Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10428. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\1styearlab\TWEBB_ACETIC90_OPTF_POP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.08456 0.13779 0. O -0.29908 1.37777 0. O -1.18478 -0.77568 0. H -0.85326 -1.67662 0. C 1.35874 -0.39931 0. H 1.38831 -1.3425 -0.50439 H 1.99772 0.29511 -0.50439 H 1.69301 -0.5237 1.00881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2584 estimate D2E/DX2 ! ! R2 R(1,3) 1.43 estimate D2E/DX2 ! ! R3 R(1,5) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 0.96 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,5) 119.8865 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.5 estimate D2E/DX2 ! ! A5 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A6 A(1,5,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,5,8) 109.4712 estimate D2E/DX2 ! ! A8 A(6,5,7) 109.4731 estimate D2E/DX2 ! ! A9 A(6,5,8) 109.4703 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4703 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,3,4) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,5,6) -150.0011 estimate D2E/DX2 ! ! D4 D(2,1,5,7) -29.9989 estimate D2E/DX2 ! ! D5 D(2,1,5,8) 90.0 estimate D2E/DX2 ! ! D6 D(3,1,5,6) 29.9989 estimate D2E/DX2 ! ! D7 D(3,1,5,7) 150.0011 estimate D2E/DX2 ! ! D8 D(3,1,5,8) -90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 35 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084562 0.137792 0.000000 2 8 0 -0.299082 1.377773 0.000000 3 8 0 -1.184777 -0.775678 0.000000 4 1 0 -0.853264 -1.676621 0.000000 5 6 0 1.358742 -0.399306 0.000000 6 1 0 1.388311 -1.342503 -0.504386 7 1 0 1.997716 0.295106 -0.504386 8 1 0 1.693014 -0.523698 1.008806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.258400 0.000000 3 O 1.430000 2.328477 0.000000 4 H 1.970533 3.104262 0.960000 0.000000 5 C 1.540000 2.430306 2.571214 2.554311 0.000000 6 H 2.148263 3.240617 2.682624 2.321787 1.070000 7 H 2.148263 2.588793 3.395473 3.502884 1.070000 8 H 2.148263 2.932870 3.059879 2.971607 1.070000 6 7 8 6 H 0.000000 7 H 1.747323 0.000000 8 H 1.747293 1.747293 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084562 0.137793 -0.000001 2 8 0 -0.299087 1.377773 -0.000001 3 8 0 -1.184773 -0.775681 -0.000001 4 1 0 -0.853257 -1.676624 -0.000001 5 6 0 1.358744 -0.399299 -0.000001 6 1 0 1.388316 -1.342496 -0.504387 7 1 0 1.997715 0.295115 -0.504387 8 1 0 1.693016 -0.523691 1.008805 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4412523 8.8568070 4.9360003 Standard basis: 6-31G(d,p) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A symmetry. There are 80 symmetry adapted basis functions of A symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.2158471588 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.43D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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. Keep R1 ints in memory in canonical form, NReq=6193912. 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) = -229.070350082 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19960 -19.14006 -10.33541 -10.21251 -1.07372 Alpha occ. eigenvalues -- -0.99899 -0.76235 -0.60684 -0.51276 -0.46735 Alpha occ. eigenvalues -- -0.46317 -0.41476 -0.39237 -0.38237 -0.31074 Alpha occ. eigenvalues -- -0.26942 Alpha virt. eigenvalues -- -0.01136 0.05014 0.12151 0.13110 0.16182 Alpha virt. eigenvalues -- 0.17530 0.28206 0.31444 0.51108 0.51935 Alpha virt. eigenvalues -- 0.56616 0.58145 0.61095 0.63130 0.73152 Alpha virt. eigenvalues -- 0.77673 0.83024 0.84044 0.88988 0.91756 Alpha virt. eigenvalues -- 0.92509 0.96919 1.01999 1.08141 1.10832 Alpha virt. eigenvalues -- 1.27598 1.31344 1.35533 1.40642 1.46264 Alpha virt. eigenvalues -- 1.55928 1.69852 1.71077 1.72263 1.75894 Alpha virt. eigenvalues -- 1.85684 1.87128 1.96383 2.01564 2.05827 Alpha virt. eigenvalues -- 2.07228 2.16588 2.18839 2.25439 2.35841 Alpha virt. eigenvalues -- 2.44302 2.47421 2.53451 2.56350 2.65435 Alpha virt. eigenvalues -- 2.65915 2.77485 2.85458 2.87388 2.98969 Alpha virt. eigenvalues -- 3.08474 3.23628 3.40929 3.44343 3.47309 Alpha virt. eigenvalues -- 3.88710 3.99227 4.15718 4.53793 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19960 -19.14006 -10.33541 -10.21251 -1.07372 1 1 C 1S -0.00001 0.00000 0.99300 -0.00094 -0.10231 2 2S 0.00015 0.00050 0.04722 -0.00030 0.20128 3 2PX -0.00035 -0.00005 -0.00058 -0.00011 -0.07565 4 2PY -0.00018 0.00011 -0.00011 0.00000 0.00331 5 2PZ 0.00000 0.00000 0.00001 0.00000 0.00013 6 3S -0.00138 -0.00238 -0.00821 0.00432 0.05693 7 3PX 0.00214 0.00087 -0.00373 0.00319 0.04245 8 3PY 0.00058 -0.00325 0.00240 -0.00123 -0.01460 9 3PZ -0.00001 0.00004 0.00002 -0.00005 0.00000 10 4XX 0.00017 -0.00001 -0.00879 -0.00050 -0.00321 11 4YY 0.00007 -0.00065 -0.00815 -0.00025 0.01144 12 4ZZ 0.00002 -0.00004 -0.00928 -0.00020 -0.01684 13 4XY 0.00015 0.00014 0.00009 0.00012 0.01028 14 4XZ 0.00000 0.00001 0.00001 0.00000 0.00001 15 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 16 2 O 1S -0.00003 0.99278 -0.00009 -0.00006 -0.08415 17 2S 0.00002 0.02561 0.00033 -0.00029 0.18265 18 2PX 0.00003 0.00016 -0.00006 -0.00001 0.00713 19 2PY -0.00001 -0.00103 0.00001 0.00004 -0.07744 20 2PZ 0.00000 0.00001 0.00000 -0.00001 0.00005 21 3S 0.00026 0.01347 -0.00223 0.00114 0.17773 22 3PX -0.00038 0.00021 0.00043 -0.00028 -0.00566 23 3PY -0.00012 -0.00149 0.00165 -0.00043 -0.03473 24 3PZ 0.00001 -0.00002 0.00000 0.00005 0.00003 25 4XX -0.00006 -0.00804 0.00025 -0.00015 -0.00583 26 4YY -0.00004 -0.00766 -0.00027 -0.00005 0.00773 27 4ZZ 0.00004 -0.00807 0.00035 -0.00030 -0.00316 28 4XY 0.00003 -0.00007 -0.00006 0.00003 0.00047 29 4XZ 0.00000 0.00000 0.00000 0.00001 0.00003 30 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 31 3 O 1S 0.99277 0.00004 -0.00002 -0.00004 -0.17852 32 2S 0.02585 0.00009 0.00023 -0.00020 0.39286 33 2PX 0.00093 0.00004 -0.00010 -0.00006 0.09819 34 2PY -0.00055 -0.00001 0.00003 -0.00005 -0.01473 35 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00006 36 3S 0.01234 -0.00038 -0.00047 0.00067 0.38530 37 3PX 0.00046 -0.00037 -0.00038 -0.00001 0.04955 38 3PY 0.00052 0.00024 -0.00123 0.00055 0.01539 39 3PZ 0.00000 -0.00001 0.00000 0.00004 0.00002 40 4XX -0.00808 0.00002 -0.00029 -0.00012 0.00498 41 4YY -0.00788 -0.00005 -0.00028 -0.00007 0.00178 42 4ZZ -0.00804 0.00007 0.00027 -0.00021 -0.00911 43 4XY -0.00009 0.00000 -0.00053 0.00006 0.00734 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00004 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00023 0.00012 -0.00009 0.00003 0.12304 47 2S -0.00124 -0.00016 0.00016 0.00019 0.01002 48 3PX 0.00003 -0.00009 0.00018 -0.00002 -0.00561 49 3PY -0.00028 -0.00001 0.00012 0.00004 0.01958 50 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 51 5 C 1S 0.00003 0.00002 0.00065 0.99289 -0.01667 52 2S 0.00015 0.00015 -0.00028 0.05035 0.03202 53 2PX 0.00003 -0.00001 0.00020 -0.00009 -0.02266 54 2PY 0.00001 0.00000 -0.00006 -0.00008 0.00586 55 2PZ 0.00000 0.00002 0.00002 0.00005 0.00000 56 3S -0.00124 -0.00093 0.00483 -0.01815 -0.00924 57 3PX 0.00022 0.00069 -0.00258 0.00150 0.00554 58 3PY -0.00050 0.00038 0.00067 -0.00050 -0.00765 59 3PZ 0.00004 -0.00018 -0.00013 -0.00001 0.00019 60 4XX 0.00001 -0.00002 -0.00044 -0.00927 0.00567 61 4YY -0.00001 0.00002 -0.00028 -0.00905 -0.00065 62 4ZZ 0.00006 0.00005 -0.00025 -0.00900 -0.00117 63 4XY 0.00003 0.00001 0.00008 0.00010 -0.00197 64 4XZ 0.00001 0.00000 0.00000 0.00001 0.00004 65 4YZ 0.00000 0.00000 0.00000 0.00001 0.00012 66 6 H 1S -0.00001 0.00006 -0.00018 -0.00011 0.00789 67 2S 0.00010 0.00004 0.00011 0.00276 0.00045 68 3PX -0.00004 0.00004 -0.00003 -0.00004 -0.00069 69 3PY 0.00002 -0.00004 0.00008 -0.00015 0.00080 70 3PZ 0.00000 0.00002 0.00004 -0.00009 0.00043 71 7 H 1S 0.00008 0.00002 -0.00014 -0.00007 0.00696 72 2S 0.00017 -0.00030 0.00024 0.00276 0.00190 73 3PX 0.00002 -0.00004 -0.00004 0.00004 -0.00063 74 3PY 0.00000 0.00004 -0.00005 0.00011 -0.00026 75 3PZ 0.00002 -0.00003 0.00006 -0.00007 0.00045 76 8 H 1S 0.00001 0.00003 -0.00018 -0.00012 0.00649 77 2S 0.00008 0.00015 0.00039 0.00279 0.00110 78 3PX 0.00000 -0.00004 -0.00003 0.00001 -0.00033 79 3PY 0.00002 -0.00001 0.00003 0.00000 0.00029 80 3PZ 0.00001 0.00001 -0.00009 0.00018 -0.00071 6 7 8 9 10 O O O O O Eigenvalues -- -0.99899 -0.76235 -0.60684 -0.51276 -0.46735 1 1 C 1S -0.06928 -0.05991 -0.10922 0.08496 -0.00876 2 2S 0.14245 0.12565 0.24647 -0.19559 0.02330 3 2PX 0.01778 0.14593 -0.14145 -0.27046 0.02675 4 2PY 0.20936 -0.09928 -0.14050 0.02788 0.08459 5 2PZ 0.00009 0.00032 0.00051 0.00207 0.20978 6 3S 0.05126 0.08455 0.21240 -0.16079 0.03302 7 3PX 0.00089 0.02302 -0.00409 -0.09752 0.00902 8 3PY -0.02590 -0.02645 -0.04385 0.05139 0.04132 9 3PZ 0.00034 0.00032 0.00124 0.00093 0.10446 10 4XX -0.01766 0.01107 0.00806 0.01547 0.00228 11 4YY 0.01630 -0.01102 -0.01660 0.00118 -0.00497 12 4ZZ -0.01167 -0.00470 -0.01137 0.00475 0.00009 13 4XY -0.01708 -0.00662 0.01176 0.00459 0.00169 14 4XZ 0.00005 0.00006 0.00010 0.00010 0.00381 15 4YZ 0.00003 0.00001 -0.00003 -0.00004 -0.00145 16 2 O 1S -0.17705 0.04596 0.06385 -0.03518 0.02640 17 2S 0.38827 -0.10515 -0.14242 0.08530 -0.05108 18 2PX 0.02910 0.02709 -0.03979 -0.13942 0.04339 19 2PY -0.13071 0.00376 -0.09047 0.07834 -0.08935 20 2PZ 0.00012 0.00002 0.00029 0.00103 0.13499 21 3S 0.37565 -0.10824 -0.19456 0.09238 -0.13061 22 3PX 0.01402 0.01133 -0.02368 -0.07518 0.02044 23 3PY -0.04819 -0.00379 -0.04629 0.05326 -0.03514 24 3PZ -0.00010 -0.00024 -0.00014 0.00063 0.07212 25 4XX -0.00829 0.00192 -0.00004 -0.00030 0.00423 26 4YY 0.00699 0.00151 0.01302 -0.00514 0.00802 27 4ZZ -0.00614 0.00000 0.00043 0.00288 0.00198 28 4XY -0.00486 -0.00364 0.00248 0.01171 -0.00295 29 4XZ 0.00005 -0.00004 -0.00001 0.00001 0.00228 30 4YZ -0.00001 0.00004 0.00000 -0.00008 -0.01064 31 3 O 1S 0.10725 0.03101 0.02020 -0.04609 -0.01693 32 2S -0.23774 -0.07013 -0.04503 0.10735 0.03688 33 2PX -0.04421 0.03293 0.13797 -0.12268 -0.09088 34 2PY 0.05168 0.02375 0.41115 0.24425 0.00937 35 2PZ -0.00002 -0.00002 0.00028 0.00080 0.15177 36 3S -0.24515 -0.09026 -0.05161 0.17300 0.07283 37 3PX -0.02694 0.01391 0.06812 -0.07753 -0.05438 38 3PY 0.01682 0.00999 0.19392 0.11905 0.00331 39 3PZ -0.00006 -0.00028 -0.00009 0.00051 0.09638 40 4XX 0.00018 0.00623 0.01392 -0.01136 -0.00679 41 4YY 0.00298 -0.00233 -0.00940 -0.00161 0.00114 42 4ZZ 0.00496 0.00050 0.00093 0.00331 0.00074 43 4XY 0.00279 0.00137 0.02079 0.01030 0.00242 44 4XZ -0.00003 -0.00004 0.00001 0.00005 0.01016 45 4YZ 0.00000 0.00001 0.00000 0.00003 0.00057 46 4 H 1S -0.08980 -0.02441 -0.20863 -0.12459 -0.01539 47 2S -0.01404 -0.00442 -0.10541 -0.07419 -0.01597 48 3PX 0.00365 0.00307 0.01195 0.00072 -0.00343 49 3PY -0.01359 -0.00265 -0.01169 -0.00571 -0.00098 50 3PZ 0.00001 0.00000 0.00003 0.00001 0.00532 51 5 C 1S -0.01162 -0.18889 0.03862 -0.04099 -0.00124 52 2S 0.02244 0.36517 -0.07417 0.08121 0.00389 53 2PX -0.01100 -0.02992 -0.09557 0.28106 0.04566 54 2PY 0.01568 0.00099 0.00957 -0.11036 0.14606 55 2PZ 0.00021 0.00180 0.00131 0.00827 0.33945 56 3S 0.00642 0.32208 -0.09669 0.10263 0.00894 57 3PX 0.00786 -0.00949 -0.01615 0.10324 0.02475 58 3PY 0.01469 -0.00535 -0.00444 -0.04364 0.05088 59 3PZ -0.00125 0.00133 -0.00352 0.00106 0.14135 60 4XX 0.00158 -0.00448 0.01076 -0.01665 0.00000 61 4YY 0.00138 -0.00961 -0.00159 0.00282 -0.01190 62 4ZZ -0.00068 -0.00923 -0.00045 0.00719 0.01226 63 4XY -0.00417 -0.00122 -0.00251 0.01002 -0.00351 64 4XZ -0.00010 0.00014 0.00014 0.00035 0.00007 65 4YZ -0.00023 0.00024 0.00060 -0.00003 -0.00723 66 6 H 1S 0.00275 0.12889 -0.04081 0.09602 -0.17925 67 2S 0.00067 0.03238 -0.02606 0.05698 -0.15488 68 3PX 0.00064 -0.00118 -0.00129 0.00501 0.00296 69 3PY -0.00005 0.01091 -0.00244 0.00389 -0.00644 70 3PZ 0.00028 0.00591 -0.00163 0.00325 0.00128 71 7 H 1S 0.00723 0.12103 -0.05646 0.09109 -0.02176 72 2S -0.00297 0.02959 -0.03172 0.05401 -0.01812 73 3PX -0.00136 -0.00729 0.00172 0.00163 0.00173 74 3PY -0.00008 -0.00794 0.00305 -0.00627 0.00363 75 3PZ 0.00027 0.00563 -0.00215 0.00307 0.00558 76 8 H 1S 0.00491 0.12696 -0.04639 0.10263 0.19802 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0.49926 47 2S 0.14404 48 3PX 0.00928 49 3PY 0.02008 50 3PZ 0.01013 51 5 C 1S 1.99194 52 2S 0.68772 53 2PX 0.68040 54 2PY 0.73653 55 2PZ 0.73719 56 3S 0.62199 57 3PX 0.28193 58 3PY 0.31795 59 3PZ 0.34380 60 4XX -0.00551 61 4YY -0.00992 62 4ZZ -0.00854 63 4XY 0.00562 64 4XZ 0.00407 65 4YZ 0.00574 66 6 H 1S 0.53857 67 2S 0.33407 68 3PX 0.00240 69 3PY 0.00639 70 3PZ 0.00380 71 7 H 1S 0.53028 72 2S 0.29021 73 3PX 0.00393 74 3PY 0.00483 75 3PZ 0.00366 76 8 H 1S 0.53039 77 2S 0.29736 78 3PX 0.00303 79 3PY 0.00274 80 3PZ 0.00715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.427279 0.544563 0.228419 -0.011207 0.315436 -0.023322 2 O 0.544563 8.026200 -0.059353 0.003951 -0.081814 0.003355 3 O 0.228419 -0.059353 8.123654 0.268345 -0.080710 0.003716 4 H -0.011207 0.003951 0.268345 0.419942 0.000903 0.000937 5 C 0.315436 -0.081814 -0.080710 0.000903 5.135751 0.346334 6 H -0.023322 0.003355 0.003716 0.000937 0.346334 0.608301 7 H -0.017923 0.002254 0.002352 -0.000080 0.376285 -0.026141 8 H -0.021787 -0.000636 0.001116 0.000006 0.378712 -0.027959 7 8 1 C -0.017923 -0.021787 2 O 0.002254 -0.000636 3 O 0.002352 0.001116 4 H -0.000080 0.000006 5 C 0.376285 0.378712 6 H -0.026141 -0.027959 7 H 0.516199 -0.020042 8 H -0.020042 0.531257 Mulliken charges: 1 1 C 0.558543 2 O -0.438519 3 O -0.487540 4 H 0.317204 5 C -0.390897 6 H 0.114780 7 H 0.167097 8 H 0.159332 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.558543 2 O -0.438519 3 O -0.170336 5 C 0.050312 Electronic spatial extent (au): = 266.8381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3720 Y= -3.7099 Z= 0.0656 Tot= 4.4039 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.1233 YY= -23.1250 ZZ= -22.7498 XY= 1.1699 XZ= 0.0854 YZ= -0.1011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7906 YY= 0.2077 ZZ= 0.5829 XY= 1.1699 XZ= 0.0854 YZ= -0.1011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2140 YYY= -13.4217 ZZZ= 0.7404 XYY= -3.2752 XXY= 0.6007 XXZ= 0.0170 XZZ= -0.5274 YZZ= 0.2304 YYZ= -0.3887 XYZ= -0.3631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.5005 YYYY= -114.5427 ZZZZ= -25.0128 XXXY= 4.0335 XXXZ= -0.2851 YYYX= 10.9410 YYYZ= 0.6301 ZZZX= 1.2978 ZZZY= -0.5144 XXYY= -46.4165 XXZZ= -30.4474 YYZZ= -24.6488 XXYZ= -1.0183 YYXZ= -0.5541 ZZXY= 0.4522 N-N= 1.172158471588D+02 E-N=-7.711963116711D+02 KE= 2.268258739572D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.199604 29.028948 2 O -19.140064 29.030655 3 O -10.335413 15.891498 4 O -10.212513 15.880523 5 O -1.073717 2.502132 6 O -0.998985 2.738890 7 O -0.762347 1.479144 8 O -0.606836 2.029775 9 O -0.512765 1.650184 10 O -0.467354 1.175564 11 O -0.463168 1.461610 12 O -0.414756 1.977384 13 O -0.392373 1.713073 14 O -0.382374 2.147586 15 O -0.310737 2.321929 16 O -0.269422 2.384043 17 V -0.011362 2.083801 18 V 0.050143 1.231197 19 V 0.121511 1.256525 20 V 0.131104 1.399754 21 V 0.161816 1.404760 22 V 0.175299 1.545623 23 V 0.282056 2.214718 24 V 0.314441 1.963633 25 V 0.511080 1.848186 26 V 0.519350 2.213387 27 V 0.566163 1.933559 28 V 0.581448 2.002746 29 V 0.610953 1.935097 30 V 0.631305 2.963348 31 V 0.731519 2.349276 32 V 0.776730 2.631752 33 V 0.830243 2.479356 34 V 0.840442 2.507486 35 V 0.889884 2.672746 36 V 0.917557 2.586769 37 V 0.925088 3.384187 38 V 0.969194 2.981429 39 V 1.019993 3.329325 40 V 1.081405 3.094165 41 V 1.108321 2.395592 42 V 1.275982 2.434413 43 V 1.313441 2.477110 44 V 1.355332 2.736436 45 V 1.406416 2.563828 46 V 1.462644 2.746272 47 V 1.559280 2.580031 48 V 1.698525 2.974678 49 V 1.710765 2.822428 50 V 1.722632 3.162325 51 V 1.758942 2.968598 52 V 1.856841 2.932601 53 V 1.871280 3.055142 54 V 1.963833 3.246690 55 V 2.015643 2.863037 56 V 2.058273 3.302283 57 V 2.072282 3.246363 58 V 2.165878 3.451645 59 V 2.188393 3.322972 60 V 2.254394 3.612860 61 V 2.358410 3.813860 62 V 2.443025 3.644179 63 V 2.474210 3.592170 64 V 2.534509 3.671487 65 V 2.563498 4.384743 66 V 2.654345 3.689750 67 V 2.659149 3.773147 68 V 2.774852 4.045466 69 V 2.854581 4.611788 70 V 2.873881 3.933106 71 V 2.989689 4.395363 72 V 3.084740 4.731189 73 V 3.236278 5.008625 74 V 3.409295 5.740668 75 V 3.443434 5.280432 76 V 3.473090 5.665210 77 V 3.887104 9.825876 78 V 3.992271 10.367097 79 V 4.157176 10.010595 80 V 4.537929 10.171453 Total kinetic energy from orbitals= 2.268258739572D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 19604 in NPA, 25919 in NBO ( 268435056 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99949 -10.23739 2 C 1 S Val( 2S) 0.84323 -0.23183 3 C 1 S Ryd( 3S) 0.00404 1.24551 4 C 1 S Ryd( 4S) 0.00029 3.49925 5 C 1 px Val( 2p) 0.82756 -0.05725 6 C 1 px Ryd( 3p) 0.00892 0.73563 7 C 1 py Val( 2p) 0.71966 -0.01632 8 C 1 py Ryd( 3p) 0.01463 0.67196 9 C 1 pz Val( 2p) 0.76460 -0.13871 10 C 1 pz Ryd( 3p) 0.00224 0.57207 11 C 1 dxy Ryd( 3d) 0.00405 2.47941 12 C 1 dxz Ryd( 3d) 0.00088 1.88914 13 C 1 dyz Ryd( 3d) 0.00210 2.17275 14 C 1 dx2y2 Ryd( 3d) 0.00192 2.46992 15 C 1 dz2 Ryd( 3d) 0.00043 2.26483 16 O 2 S Cor( 1S) 1.99981 -18.89059 17 O 2 S Val( 2S) 1.73142 -0.90015 18 O 2 S Ryd( 3S) 0.00112 1.62816 19 O 2 S Ryd( 4S) 0.00007 3.49628 20 O 2 px Val( 2p) 1.84426 -0.24960 21 O 2 px Ryd( 3p) 0.00167 1.11418 22 O 2 py Val( 2p) 1.56267 -0.29123 23 O 2 py Ryd( 3p) 0.00032 1.19996 24 O 2 pz Val( 2p) 1.41249 -0.23632 25 O 2 pz Ryd( 3p) 0.00047 1.01163 26 O 2 dxy Ryd( 3d) 0.00440 2.00744 27 O 2 dxz Ryd( 3d) 0.00020 1.81833 28 O 2 dyz Ryd( 3d) 0.00408 1.85861 29 O 2 dx2y2 Ryd( 3d) 0.00455 2.27433 30 O 2 dz2 Ryd( 3d) 0.00129 1.99543 31 O 3 S Cor( 1S) 1.99980 -19.01770 32 O 3 S Val( 2S) 1.71108 -0.92599 33 O 3 S Ryd( 3S) 0.00140 1.75048 34 O 3 S Ryd( 4S) 0.00003 3.79402 35 O 3 px Val( 2p) 1.69356 -0.33992 36 O 3 px Ryd( 3p) 0.00118 0.98607 37 O 3 py Val( 2p) 1.45949 -0.31026 38 O 3 py Ryd( 3p) 0.00182 1.21237 39 O 3 pz Val( 2p) 1.83638 -0.32624 40 O 3 pz Ryd( 3p) 0.00075 0.93646 41 O 3 dxy Ryd( 3d) 0.00130 2.63285 42 O 3 dxz Ryd( 3d) 0.00214 1.88106 43 O 3 dyz Ryd( 3d) 0.00020 1.94321 44 O 3 dx2y2 Ryd( 3d) 0.00145 2.33747 45 O 3 dz2 Ryd( 3d) 0.00098 2.18838 46 H 4 S Val( 1S) 0.50436 0.11970 47 H 4 S Ryd( 2S) 0.00093 0.60385 48 H 4 px Ryd( 2p) 0.00078 2.45977 49 H 4 py Ryd( 2p) 0.00099 2.96054 50 H 4 pz Ryd( 2p) 0.00101 2.25538 51 C 5 S Cor( 1S) 1.99932 -10.08201 52 C 5 S Val( 2S) 1.13904 -0.30026 53 C 5 S Ryd( 3S) 0.00029 1.25793 54 C 5 S Ryd( 4S) 0.00001 4.27386 55 C 5 px Val( 2p) 1.13460 -0.12761 56 C 5 px Ryd( 3p) 0.00114 0.53216 57 C 5 py Val( 2p) 1.24589 -0.11309 58 C 5 py Ryd( 3p) 0.00135 0.61414 59 C 5 pz Val( 2p) 1.26590 -0.11407 60 C 5 pz Ryd( 3p) 0.00019 0.59753 61 C 5 dxy Ryd( 3d) 0.00049 2.29900 62 C 5 dxz Ryd( 3d) 0.00032 2.15977 63 C 5 dyz Ryd( 3d) 0.00053 2.36231 64 C 5 dx2y2 Ryd( 3d) 0.00084 2.29057 65 C 5 dz2 Ryd( 3d) 0.00063 2.37011 66 H 6 S Val( 1S) 0.76295 0.06100 67 H 6 S Ryd( 2S) 0.00130 0.61721 68 H 6 px Ryd( 2p) 0.00010 2.27751 69 H 6 py Ryd( 2p) 0.00028 2.87661 70 H 6 pz Ryd( 2p) 0.00016 2.47707 71 H 7 S Val( 1S) 0.72491 0.09427 72 H 7 S Ryd( 2S) 0.00102 0.60900 73 H 7 px Ryd( 2p) 0.00017 2.56207 74 H 7 py Ryd( 2p) 0.00020 2.61158 75 H 7 pz Ryd( 2p) 0.00013 2.48444 76 H 8 S Val( 1S) 0.73470 0.07749 77 H 8 S Ryd( 2S) 0.00053 0.60821 78 H 8 px Ryd( 2p) 0.00012 2.35127 79 H 8 py Ryd( 2p) 0.00011 2.33714 80 H 8 pz Ryd( 2p) 0.00031 2.94333 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.80597 1.99949 3.15504 0.03949 5.19403 O 2 -0.56880 1.99981 6.55084 0.01815 8.56880 O 3 -0.71157 1.99980 6.70051 0.01126 8.71157 H 4 0.49193 0.00000 0.50436 0.00371 0.50807 C 5 -0.79053 1.99932 4.78543 0.00578 6.79053 H 6 0.23521 0.00000 0.76295 0.00184 0.76479 H 7 0.27357 0.00000 0.72491 0.00152 0.72643 H 8 0.26423 0.00000 0.73470 0.00107 0.73577 ======================================================================= * Total * 0.00000 7.99842 23.91875 0.08283 32.00000 Natural Population -------------------------------------------------------- Core 7.99842 ( 99.9803% of 8) Valence 23.91875 ( 99.6615% of 24) Natural Minimal Basis 31.91717 ( 99.7412% of 32) Natural Rydberg Basis 0.08283 ( 0.2588% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.84)2p( 2.31)3p( 0.03)3d( 0.01) O 2 [core]2S( 1.73)2p( 4.82)3d( 0.01) O 3 [core]2S( 1.71)2p( 4.99)3d( 0.01) H 4 1S( 0.50) C 5 [core]2S( 1.14)2p( 3.65) H 6 1S( 0.76) H 7 1S( 0.72) H 8 1S( 0.73) 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 31.20969 0.79031 4 9 0 3 4 3 0.16 2(2) 1.90 30.36117 1.63883 4 10 0 2 2 2 1.00 3(3) 1.90 31.07197 0.92803 4 10 0 2 5 4 0.16 4(4) 1.90 30.36117 1.63883 4 10 0 2 2 2 1.00 5(5) 1.90 31.07197 0.92803 4 10 0 2 5 4 0.16 6(6) 1.90 30.36117 1.63883 4 10 0 2 2 2 1.00 7(7) 1.90 31.07197 0.92803 4 10 0 2 5 4 0.16 8(8) 1.90 30.36117 1.63883 4 10 0 2 2 2 1.00 9(9) 1.90 31.07197 0.92803 4 10 0 2 5 4 0.16 10(1) 1.80 31.55589 0.44411 4 8 0 4 0 2 0.16 11(2) 1.80 31.55589 0.44411 4 8 0 4 0 2 0.16 12(1) 1.70 31.55589 0.44411 4 8 0 4 0 2 0.16 13(2) 1.70 31.55589 0.44411 4 8 0 4 0 2 0.16 14(1) 1.60 31.55589 0.44411 4 8 0 4 0 2 0.16 15(2) 1.60 31.55589 0.44411 4 8 0 4 0 2 0.16 16(1) 1.50 31.55589 0.44411 4 8 0 4 0 2 0.16 17(2) 1.50 30.38927 1.61073 4 8 0 4 1 4 0.74 18(3) 1.50 31.55589 0.44411 4 8 0 4 0 2 0.16 19(1) 1.80 31.55589 0.44411 4 8 0 4 0 2 0.16 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99842 ( 99.980% of 8) Valence Lewis 23.55746 ( 98.156% of 24) ================== ============================ Total Lewis 31.55589 ( 98.612% of 32) ----------------------------------------------------- Valence non-Lewis 0.39649 ( 1.239% of 32) Rydberg non-Lewis 0.04763 ( 0.149% of 32) ================== ============================ Total non-Lewis 0.44411 ( 1.388% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99630) BD ( 1) C 1 - O 2 ( 34.29%) 0.5856* C 1 s( 33.01%)p 2.03( 66.88%)d 0.00( 0.11%) 0.0001 -0.5733 0.0368 0.0031 0.1823 0.0236 -0.7889 -0.0585 0.0955 -0.0039 0.0144 -0.0007 0.0038 0.0284 0.0111 ( 65.71%) 0.8106* O 2 s( 37.01%)p 1.69( 62.63%)d 0.01( 0.36%) 0.0000 -0.6081 0.0180 0.0003 -0.1055 -0.0012 0.7785 0.0078 0.0951 0.0009 0.0152 0.0009 -0.0051 0.0508 0.0277 2. (1.99328) BD ( 2) C 1 - O 2 ( 31.99%) 0.5656* C 1 s( 0.29%)p99.99( 99.53%)d 0.59( 0.17%) 0.0000 0.0540 -0.0037 -0.0006 -0.0117 -0.0020 0.0778 0.0072 0.9936 -0.0424 -0.0008 -0.0051 0.0410 -0.0028 -0.0012 ( 68.01%) 0.8247* O 2 s( 0.34%)p99.99( 99.36%)d 0.87( 0.30%) 0.0000 0.0586 -0.0006 0.0002 0.0225 0.0000 -0.0724 -0.0004 0.9939 0.0093 -0.0020 0.0104 -0.0533 -0.0045 -0.0027 3. (1.99567) BD ( 1) C 1 - O 3 ( 31.51%) 0.5613* C 1 s( 27.00%)p 2.70( 72.76%)d 0.01( 0.24%) -0.0001 0.5195 -0.0069 -0.0076 -0.6659 -0.0427 -0.5313 -0.0044 0.0055 -0.0001 0.0456 -0.0003 -0.0003 0.0039 -0.0187 ( 68.49%) 0.8276* O 3 s( 29.17%)p 2.42( 70.74%)d 0.00( 0.09%) 0.0000 0.5401 -0.0043 0.0027 0.6609 -0.0053 0.5202 0.0035 0.0046 -0.0001 0.0162 0.0003 0.0000 0.0184 -0.0168 4. (1.99411) BD ( 1) C 1 - C 5 ( 48.40%) 0.6957* C 1 s( 39.62%)p 1.52( 60.31%)d 0.00( 0.07%) 0.0000 -0.6288 -0.0292 -0.0052 -0.7203 -0.0008 0.2901 -0.0102 0.0030 0.0006 0.0207 -0.0003 0.0000 -0.0147 0.0046 ( 51.60%) 0.7183* C 5 s( 24.28%)p 3.12( 75.66%)d 0.00( 0.06%) -0.0001 -0.4927 0.0017 -0.0006 0.8210 0.0003 -0.2874 -0.0017 0.0028 -0.0012 0.0112 0.0004 -0.0005 -0.0183 0.0107 5. (1.98824) BD ( 1) O 3 - H 4 ( 74.84%) 0.8651* O 3 s( 22.24%)p 3.49( 77.68%)d 0.00( 0.08%) 0.0002 -0.4714 0.0145 -0.0014 -0.2736 0.0197 0.8370 0.0325 -0.0036 0.0000 0.0205 -0.0002 0.0000 0.0052 0.0177 ( 25.16%) 0.5016* H 4 s( 99.79%)p 0.00( 0.21%) -0.9989 0.0032 0.0152 -0.0436 0.0000 6. (1.98539) BD ( 1) C 5 - H 6 ( 61.76%) 0.7859* C 5 s( 24.34%)p 3.11( 75.62%)d 0.00( 0.05%) 0.0001 -0.4933 -0.0004 0.0004 -0.0281 -0.0159 0.7686 0.0016 0.4054 0.0030 -0.0011 -0.0017 -0.0154 0.0153 0.0043 ( 38.24%) 0.6184* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0009 0.0033 -0.0182 -0.0109 7. (1.98207) BD ( 1) C 5 - H 7 ( 63.56%) 0.7972* C 5 s( 26.25%)p 2.81( 73.71%)d 0.00( 0.04%) -0.0002 0.5123 -0.0008 0.0000 0.5054 0.0048 0.5620 -0.0074 -0.4072 0.0037 0.0133 -0.0090 -0.0115 -0.0021 -0.0031 ( 36.44%) 0.6037* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0006 -0.0128 -0.0140 0.0100 8. (1.97369) BD ( 1) C 5 - H 8 ( 62.92%) 0.7932* C 5 s( 25.11%)p 2.98( 74.85%)d 0.00( 0.05%) -0.0001 0.5011 -0.0003 -0.0001 0.2627 0.0122 -0.1002 -0.0004 0.8181 -0.0023 -0.0013 0.0079 -0.0041 0.0009 0.0192 ( 37.08%) 0.6089* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0001 -0.0082 0.0023 -0.0198 9. (1.99949) CR ( 1) C 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99980) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99980) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99932) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.97955) LP ( 1) O 2 s( 62.31%)p 0.60( 37.66%)d 0.00( 0.04%) -0.0004 0.7893 0.0088 0.0000 -0.1547 -0.0014 0.5938 0.0004 0.0003 -0.0001 0.0073 0.0000 0.0000 0.0138 0.0109 14. (1.85204) LP ( 2) O 2 s( 0.33%)p99.99( 99.43%)d 0.73( 0.24%) -0.0002 0.0575 0.0018 -0.0001 0.9808 -0.0091 0.1791 -0.0018 -0.0126 -0.0003 -0.0462 0.0000 0.0005 0.0171 -0.0014 15. (1.97825) LP ( 1) O 3 s( 48.54%)p 1.06( 51.40%)d 0.00( 0.06%) -0.0001 0.6967 0.0073 -0.0024 -0.6978 0.0059 0.1638 -0.0003 0.0119 0.0001 0.0119 0.0003 -0.0002 -0.0191 0.0078 16. (1.83887) LP ( 2) O 3 s( 0.02%)p99.99( 99.86%)d 7.85( 0.12%) 0.0000 0.0125 -0.0013 0.0001 -0.0043 0.0002 0.0014 0.0001 -0.9992 0.0110 0.0001 -0.0341 0.0087 -0.0005 -0.0002 17. (0.01523) RY*( 1) C 1 s( 15.76%)p 5.32( 83.81%)d 0.03( 0.43%) 0.0000 0.0472 0.3895 -0.0607 -0.0270 0.3650 0.0502 -0.8376 0.0019 0.0033 -0.0520 -0.0010 -0.0070 0.0262 -0.0285 18. (0.00998) RY*( 2) C 1 s( 0.24%)p99.99( 71.75%)d99.99( 28.01%) 0.0000 0.0162 0.0424 0.0177 -0.0511 0.7542 -0.0289 0.3807 -0.0013 -0.0166 -0.4935 0.0045 0.0109 0.1703 0.0863 19. (0.00255) RY*( 3) C 1 s( 0.02%)p99.99( 2.88%)d99.99( 97.10%) 0.0000 -0.0003 -0.0087 0.0108 -0.0006 -0.0113 -0.0004 -0.0003 0.0267 -0.1673 -0.0304 -0.4514 -0.8753 0.0132 0.0046 20. (0.00225) RY*( 4) C 1 s( 0.88%)p28.58( 25.29%)d83.43( 73.82%) 0.0000 -0.0057 -0.0461 0.0818 -0.0207 -0.4654 -0.0184 -0.1834 0.0026 0.0435 -0.8498 0.0342 0.0110 -0.0505 0.1105 21. (0.00143) RY*( 5) C 1 s( 0.73%)p87.62( 64.31%)d47.62( 34.95%) 0.0000 0.0006 0.0694 0.0502 -0.0019 0.0053 0.0042 0.0359 0.0521 0.7994 0.0437 0.4432 -0.3801 0.0765 0.0302 22. (0.00136) RY*( 6) C 1 s( 14.93%)p 0.47( 7.07%)d 5.22( 78.00%) 0.0000 -0.0061 0.3576 0.1463 -0.0143 -0.2327 0.0359 0.0844 -0.0057 -0.0887 0.0339 -0.0270 0.0434 0.8758 -0.0960 23. (0.00030) RY*( 7) C 1 s( 75.97%)p 0.07( 5.02%)d 0.25( 19.01%) 0.0000 -0.0028 0.6433 0.5880 -0.0192 -0.0584 0.0025 0.2094 -0.0030 -0.0505 0.0537 -0.0282 0.0190 -0.3847 0.1952 24. (0.00006) RY*( 8) C 1 s( 82.44%)p 0.10( 8.31%)d 0.11( 9.25%) 25. (0.00000) RY*( 9) C 1 s( 0.04%)p99.99( 31.75%)d99.99( 68.21%) 26. (0.00001) RY*(10) C 1 s( 9.05%)p 0.04( 0.33%)d10.01( 90.62%) 27. (0.00163) RY*( 1) O 2 s( 2.82%)p34.06( 96.21%)d 0.34( 0.96%) 0.0000 -0.0025 0.1678 0.0081 -0.0124 -0.9614 -0.0024 -0.1925 -0.0002 -0.0256 -0.0889 0.0002 -0.0060 -0.0408 -0.0066 28. (0.00065) RY*( 2) O 2 s( 74.75%)p 0.31( 23.54%)d 0.02( 1.71%) 0.0000 0.0041 0.8640 0.0298 0.0050 0.0728 -0.0161 0.4327 0.0000 -0.2064 0.0124 0.0292 -0.0097 -0.1050 0.0707 29. (0.00044) RY*( 3) O 2 s( 3.38%)p27.31( 92.39%)d 1.25( 4.23%) 0.0000 0.0013 0.1821 -0.0260 0.0001 -0.0137 -0.0046 0.1046 -0.0052 0.9553 -0.0144 -0.2001 0.0353 -0.0061 0.0282 30. (0.00019) RY*( 4) O 2 s( 24.03%)p 0.10( 2.40%)d 3.06( 73.57%) 0.0000 -0.0188 -0.0194 0.4895 0.0041 0.0637 0.0513 -0.1260 -0.0013 0.0370 -0.0305 0.0017 -0.0193 -0.7943 -0.3218 31. (0.00008) RY*( 5) O 2 s( 34.04%)p 1.84( 62.63%)d 0.10( 3.33%) 32. (0.00002) RY*( 6) O 2 s( 1.24%)p 2.73( 3.38%)d76.85( 95.38%) 33. (0.00001) RY*( 7) O 2 s( 0.05%)p78.45( 3.91%)d99.99( 96.04%) 34. (0.00000) RY*( 8) O 2 s( 0.05%)p 8.62( 0.41%)d99.99( 99.54%) 35. (0.00000) RY*( 9) O 2 s( 56.19%)p 0.28( 15.85%)d 0.50( 27.96%) 36. (0.00000) RY*(10) O 2 s( 3.45%)p 0.06( 0.22%)d27.88( 96.33%) 37. (0.00127) RY*( 1) O 3 s( 78.33%)p 0.21( 16.06%)d 0.07( 5.60%) 0.0000 0.0036 0.8829 0.0620 0.0032 -0.3884 -0.0113 0.0864 -0.0019 -0.0464 0.0663 0.0011 -0.0089 0.2041 0.0994 38. (0.00060) RY*( 2) O 3 s( 1.41%)p60.50( 85.46%)d 9.30( 13.13%) 0.0000 0.0014 0.1174 -0.0184 -0.0001 0.4087 0.0000 -0.3177 -0.0080 -0.7659 -0.0249 -0.0883 -0.2722 0.2194 0.0265 39. (0.00058) RY*( 3) O 3 s( 5.18%)p15.14( 78.39%)d 3.17( 16.43%) 0.0000 0.0017 0.2271 -0.0142 -0.0007 0.5347 -0.0006 -0.4565 0.0048 0.5382 -0.0229 0.0668 0.1867 0.3504 0.0408 40. (0.00004) RY*( 4) O 3 s( 1.22%)p76.86( 93.47%)d 4.37( 5.32%) 41. (0.00003) RY*( 5) O 3 s( 4.39%)p 1.85( 8.14%)d19.92( 87.47%) 42. (0.00000) RY*( 6) O 3 s( 99.54%)p 0.00( 0.40%)d 0.00( 0.06%) 43. (0.00000) RY*( 7) O 3 s( 0.03%)p59.67( 1.98%)d99.99( 97.99%) 44. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 10.79%)d 8.26( 89.20%) 45. (0.00001) RY*( 9) O 3 s( 9.43%)p 0.54( 5.12%)d 9.06( 85.45%) 46. (0.00000) RY*(10) O 3 s( 0.48%)p 1.09( 0.52%)d99.99( 99.00%) 47. (0.00104) RY*( 1) H 4 s( 32.08%)p 2.12( 67.92%) 0.0071 0.5663 0.1108 -0.0829 0.8125 48. (0.00096) RY*( 2) H 4 s( 61.01%)p 0.64( 38.99%) 0.0111 0.7810 0.1795 -0.1345 -0.5827 49. (0.00066) RY*( 3) H 4 s( 2.84%)p34.22( 97.16%) -0.0033 0.1685 -0.9549 -0.2441 -0.0120 50. (0.00001) RY*( 4) H 4 s( 4.29%)p22.34( 95.71%) 51. (0.00136) RY*( 1) C 5 s( 0.59%)p99.99( 98.82%)d 0.98( 0.58%) 0.0000 -0.0016 0.0744 -0.0200 0.0038 0.3310 0.0044 0.9365 -0.0047 0.0405 -0.0191 0.0224 -0.0334 0.0615 0.0073 52. (0.00090) RY*( 2) C 5 s( 26.67%)p 2.12( 56.40%)d 0.64( 16.94%) 0.0000 -0.0123 0.5151 -0.0338 -0.0073 0.6862 0.0018 -0.2988 -0.0008 0.0622 0.2978 -0.0199 0.0067 0.2773 0.0579 53. (0.00028) RY*( 3) C 5 s( 0.13%)p99.99( 44.31%)d99.99( 55.56%) 0.0000 -0.0018 0.0267 0.0241 -0.0044 0.1041 0.0045 -0.0322 -0.0104 -0.6565 -0.0372 0.6252 -0.3753 -0.1175 0.0935 54. (0.00016) RY*( 4) C 5 s( 5.09%)p 2.14( 10.87%)d16.53( 84.04%) 0.0000 -0.0040 0.2173 0.0600 -0.0058 0.3184 0.0171 -0.0839 0.0041 0.0008 -0.5243 -0.1763 0.0957 -0.7246 -0.0124 55. (0.00006) RY*( 5) C 5 s( 0.69%)p46.26( 31.81%)d98.17( 67.50%) 56. (0.00006) RY*( 6) C 5 s( 68.80%)p 0.41( 28.42%)d 0.04( 2.78%) 57. (0.00000) RY*( 7) C 5 s( 94.79%)p 0.05( 4.45%)d 0.01( 0.76%) 58. (0.00000) RY*( 8) C 5 s( 0.02%)p99.99( 5.49%)d99.99( 94.49%) 59. (0.00001) RY*( 9) C 5 s( 0.88%)p21.96( 19.42%)d90.13( 79.70%) 60. (0.00000) RY*(10) C 5 s( 2.37%)p 0.07( 0.17%)d41.06( 97.46%) 61. (0.00131) RY*( 1) H 6 s( 99.14%)p 0.01( 0.86%) -0.0005 0.9957 -0.0668 0.0043 -0.0639 62. (0.00010) RY*( 2) H 6 s( 0.80%)p99.99( 99.20%) 0.0003 0.0892 0.8561 -0.1551 0.4848 63. (0.00007) RY*( 3) H 6 s( 0.02%)p99.99( 99.98%) 64. (0.00001) RY*( 4) H 6 s( 0.08%)p99.99( 99.92%) 65. (0.00102) RY*( 1) H 7 s( 99.85%)p 0.00( 0.15%) -0.0004 0.9992 -0.0201 0.0088 -0.0324 66. (0.00009) RY*( 2) H 7 s( 0.09%)p99.99( 99.91%) 67. (0.00007) RY*( 3) H 7 s( 0.06%)p99.99( 99.94%) 68. (0.00000) RY*( 4) H 7 s( 0.05%)p99.99( 99.95%) 69. (0.00054) RY*( 1) H 8 s( 96.07%)p 0.04( 3.93%) -0.0009 0.9801 -0.1671 0.0992 0.0399 70. (0.00010) RY*( 2) H 8 s( 1.32%)p74.80( 98.68%) -0.0002 0.1149 0.0564 -0.9805 -0.1488 71. (0.00008) RY*( 3) H 8 s( 2.44%)p40.06( 97.56%) 72. (0.00000) RY*( 4) H 8 s( 0.22%)p99.99( 99.78%) 73. (0.02029) BD*( 1) C 1 - O 2 ( 65.71%) 0.8106* C 1 s( 33.01%)p 2.03( 66.88%)d 0.00( 0.11%) 0.0001 -0.5733 0.0368 0.0031 0.1823 0.0236 -0.7889 -0.0585 0.0955 -0.0039 0.0144 -0.0007 0.0038 0.0284 0.0111 ( 34.29%) -0.5856* O 2 s( 37.01%)p 1.69( 62.63%)d 0.01( 0.36%) 0.0000 -0.6081 0.0180 0.0003 -0.1055 -0.0012 0.7785 0.0078 0.0951 0.0009 0.0152 0.0009 -0.0051 0.0508 0.0277 74. (0.18760) BD*( 2) C 1 - O 2 ( 68.01%) 0.8247* C 1 s( 0.29%)p99.99( 99.53%)d 0.59( 0.17%) 0.0000 0.0540 -0.0037 -0.0006 -0.0117 -0.0020 0.0778 0.0072 0.9936 -0.0424 -0.0008 -0.0051 0.0410 -0.0028 -0.0012 ( 31.99%) -0.5656* O 2 s( 0.34%)p99.99( 99.36%)d 0.87( 0.30%) 0.0000 0.0586 -0.0006 0.0002 0.0225 0.0000 -0.0724 -0.0004 0.9939 0.0093 -0.0020 0.0104 -0.0533 -0.0045 -0.0027 75. (0.11257) BD*( 1) C 1 - O 3 ( 68.49%) 0.8276* C 1 s( 27.00%)p 2.70( 72.76%)d 0.01( 0.24%) -0.0001 0.5195 -0.0069 -0.0076 -0.6659 -0.0427 -0.5313 -0.0044 0.0055 -0.0001 0.0456 -0.0003 -0.0003 0.0039 -0.0187 ( 31.51%) -0.5613* O 3 s( 29.17%)p 2.42( 70.74%)d 0.00( 0.09%) 0.0000 0.5401 -0.0043 0.0027 0.6609 -0.0053 0.5202 0.0035 0.0046 -0.0001 0.0162 0.0003 0.0000 0.0184 -0.0168 76. (0.05268) BD*( 1) C 1 - C 5 ( 51.60%) 0.7183* C 1 s( 39.62%)p 1.52( 60.31%)d 0.00( 0.07%) 0.0000 -0.6288 -0.0292 -0.0052 -0.7203 -0.0008 0.2901 -0.0102 0.0030 0.0006 0.0207 -0.0003 0.0000 -0.0147 0.0046 ( 48.40%) -0.6957* C 5 s( 24.28%)p 3.12( 75.66%)d 0.00( 0.06%) -0.0001 -0.4927 0.0017 -0.0006 0.8210 0.0003 -0.2874 -0.0017 0.0028 -0.0012 0.0112 0.0004 -0.0005 -0.0183 0.0107 77. (0.00691) BD*( 1) O 3 - H 4 ( 25.16%) 0.5016* O 3 s( 22.24%)p 3.49( 77.68%)d 0.00( 0.08%) -0.0002 0.4714 -0.0145 0.0014 0.2736 -0.0197 -0.8370 -0.0325 0.0036 0.0000 -0.0205 0.0002 0.0000 -0.0052 -0.0177 ( 74.84%) -0.8651* H 4 s( 99.79%)p 0.00( 0.21%) 0.9989 -0.0032 -0.0152 0.0436 0.0000 78. (0.00659) BD*( 1) C 5 - H 6 ( 38.24%) 0.6184* C 5 s( 24.34%)p 3.11( 75.62%)d 0.00( 0.05%) -0.0001 0.4933 0.0004 -0.0004 0.0281 0.0159 -0.7686 -0.0016 -0.4054 -0.0030 0.0011 0.0017 0.0154 -0.0153 -0.0043 ( 61.76%) -0.7859* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0009 -0.0033 0.0182 0.0109 79. (0.00464) BD*( 1) C 5 - H 7 ( 36.44%) 0.6037* C 5 s( 26.25%)p 2.81( 73.71%)d 0.00( 0.04%) 0.0002 -0.5123 0.0008 0.0000 -0.5054 -0.0048 -0.5620 0.0074 0.4072 -0.0037 -0.0133 0.0090 0.0115 0.0021 0.0031 ( 63.56%) -0.7972* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0006 0.0128 0.0140 -0.0100 80. (0.00521) BD*( 1) C 5 - H 8 ( 37.08%) 0.6089* C 5 s( 25.11%)p 2.98( 74.85%)d 0.00( 0.05%) 0.0001 -0.5011 0.0003 0.0001 -0.2627 -0.0122 0.1002 0.0004 -0.8181 0.0023 0.0013 -0.0079 0.0041 -0.0009 -0.0192 ( 62.92%) -0.7932* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0001 0.0082 -0.0023 0.0198 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) C 1 - O 2 90.0 99.8 96.0 103.7 7.1 96.9 277.7 7.2 2. BD ( 2) C 1 - O 2 90.0 99.8 5.2 99.2 84.8 4.3 287.2 85.7 3. BD ( 1) C 1 - O 3 90.0 219.7 89.7 217.1 2.6 89.7 38.6 1.1 4. BD ( 1) C 1 - C 5 90.0 339.6 -- -- -- 90.1 160.6 1.0 5. BD ( 1) O 3 - H 4 90.0 290.2 89.8 286.3 3.9 -- -- -- 6. BD ( 1) C 5 - H 6 118.1 271.8 117.9 273.3 1.3 -- -- -- 13. LP ( 1) O 2 -- -- 90.0 104.7 -- -- -- -- 14. LP ( 2) O 2 -- -- 90.7 10.3 -- -- -- -- 15. LP ( 1) O 3 -- -- 89.0 166.7 -- -- -- -- 16. LP ( 2) O 3 -- -- 179.7 159.7 -- -- -- -- 74. BD*( 2) C 1 - O 2 90.0 99.8 5.2 99.2 84.8 4.3 287.2 85.7 75. BD*( 1) C 1 - O 3 90.0 219.7 89.7 217.1 2.6 89.7 38.6 1.1 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) C 1 - O 2 / 17. RY*( 1) C 1 1.32 1.73 0.043 1. BD ( 1) C 1 - O 2 / 77. BD*( 1) O 3 - H 4 1.05 1.44 0.035 2. BD ( 2) C 1 - O 2 / 74. BD*( 2) C 1 - O 2 0.65 0.36 0.014 2. BD ( 2) C 1 - O 2 / 78. BD*( 1) C 5 - H 6 0.65 0.82 0.021 2. BD ( 2) C 1 - O 2 / 80. BD*( 1) C 5 - H 8 1.43 0.83 0.031 3. BD ( 1) C 1 - O 3 / 79. BD*( 1) C 5 - H 7 0.54 1.33 0.024 4. BD ( 1) C 1 - C 5 / 27. RY*( 1) O 2 1.07 1.81 0.039 4. BD ( 1) C 1 - C 5 / 75. BD*( 1) C 1 - O 3 0.64 0.90 0.022 5. BD ( 1) O 3 - H 4 / 18. RY*( 2) C 1 1.25 1.97 0.044 5. BD ( 1) O 3 - H 4 / 22. RY*( 6) C 1 0.81 2.90 0.043 5. BD ( 1) O 3 - H 4 / 73. BD*( 1) C 1 - O 2 4.36 1.28 0.067 6. BD ( 1) C 5 - H 6 / 73. BD*( 1) C 1 - O 2 3.03 1.06 0.051 6. BD ( 1) C 5 - H 6 / 74. BD*( 2) C 1 - O 2 1.85 0.54 0.029 7. BD ( 1) C 5 - H 7 / 17. RY*( 1) C 1 0.73 1.27 0.027 7. BD ( 1) C 5 - H 7 / 74. BD*( 2) C 1 - O 2 1.00 0.53 0.021 7. BD ( 1) C 5 - H 7 / 75. BD*( 1) C 1 - O 3 4.13 0.79 0.052 8. BD ( 1) C 5 - H 8 / 21. RY*( 5) C 1 0.68 1.63 0.030 8. BD ( 1) C 5 - H 8 / 73. BD*( 1) C 1 - O 2 0.55 1.06 0.022 8. BD ( 1) C 5 - H 8 / 74. BD*( 2) C 1 - O 2 4.80 0.53 0.047 9. CR ( 1) C 1 / 52. RY*( 2) C 5 0.79 11.27 0.084 9. CR ( 1) C 1 / 75. BD*( 1) C 1 - O 3 1.04 10.49 0.096 10. CR ( 1) O 2 / 17. RY*( 1) C 1 5.58 19.63 0.296 11. CR ( 1) O 3 / 18. RY*( 2) C 1 2.19 20.23 0.188 12. CR ( 1) C 5 / 17. RY*( 1) C 1 0.64 10.82 0.074 12. CR ( 1) C 5 / 18. RY*( 2) C 1 0.86 11.29 0.088 12. CR ( 1) C 5 / 65. RY*( 1) H 7 0.55 10.69 0.068 12. CR ( 1) C 5 / 69. RY*( 1) H 8 0.50 10.76 0.066 13. LP ( 1) O 2 / 17. RY*( 1) C 1 14.73 1.44 0.130 13. LP ( 1) O 2 / 75. BD*( 1) C 1 - O 3 1.08 0.95 0.029 13. LP ( 1) O 2 / 76. BD*( 1) C 1 - C 5 2.26 1.03 0.044 14. LP ( 2) O 2 / 18. RY*( 2) C 1 2.17 1.46 0.052 14. LP ( 2) O 2 / 20. RY*( 4) C 1 1.49 2.27 0.054 14. LP ( 2) O 2 / 32. RY*( 6) O 2 0.66 2.28 0.036 14. LP ( 2) O 2 / 75. BD*( 1) C 1 - O 3 32.85 0.50 0.116 14. LP ( 2) O 2 / 76. BD*( 1) C 1 - C 5 14.94 0.58 0.085 15. LP ( 1) O 3 / 18. RY*( 2) C 1 2.42 1.83 0.060 15. LP ( 1) O 3 / 49. RY*( 3) H 4 0.65 2.94 0.039 15. LP ( 1) O 3 / 73. BD*( 1) C 1 - O 2 0.98 1.14 0.030 15. LP ( 1) O 3 / 76. BD*( 1) C 1 - C 5 4.91 0.95 0.062 16. LP ( 2) O 3 / 19. RY*( 3) C 1 1.48 2.37 0.055 16. LP ( 2) O 3 / 47. RY*( 1) H 4 1.53 2.09 0.053 16. LP ( 2) O 3 / 48. RY*( 2) H 4 0.89 1.66 0.036 16. LP ( 2) O 3 / 74. BD*( 2) C 1 - O 2 36.43 0.32 0.097 74. BD*( 2) C 1 - O 2 / 19. RY*( 3) C 1 0.80 2.05 0.117 74. BD*( 2) C 1 - O 2 / 73. BD*( 1) C 1 - O 2 0.63 0.52 0.050 74. BD*( 2) C 1 - O 2 / 80. BD*( 1) C 5 - H 8 0.73 0.47 0.053 75. BD*( 1) C 1 - O 3 / 18. RY*( 2) C 1 1.21 0.96 0.123 75. BD*( 1) C 1 - O 3 / 20. RY*( 4) C 1 0.72 1.77 0.133 75. BD*( 1) C 1 - O 3 / 23. RY*( 7) C 1 0.58 1.12 0.096 75. BD*( 1) C 1 - O 3 / 73. BD*( 1) C 1 - O 2 0.51 0.27 0.040 75. BD*( 1) C 1 - O 3 / 76. BD*( 1) C 1 - C 5 2.74 0.08 0.047 75. BD*( 1) C 1 - O 3 / 77. BD*( 1) O 3 - H 4 0.75 0.19 0.044 75. BD*( 1) C 1 - O 3 / 78. BD*( 1) C 5 - H 6 0.55 0.21 0.039 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4O2) 1. BD ( 1) C 1 - O 2 1.99630 -1.00108 17(g),77(v) 2. BD ( 2) C 1 - O 2 1.99328 -0.36899 80(v),74(g),78(v) 3. BD ( 1) C 1 - O 3 1.99567 -0.85024 79(v) 4. BD ( 1) C 1 - C 5 1.99411 -0.65247 27(v),75(g) 5. BD ( 1) O 3 - H 4 1.98824 -0.76080 73(v),18(v),22(v) 6. BD ( 1) C 5 - H 6 1.98539 -0.54333 73(v),74(v) 7. BD ( 1) C 5 - H 7 1.98207 -0.53711 75(v),74(v),17(v) 8. BD ( 1) C 5 - H 8 1.97369 -0.54180 74(v),21(v),73(v) 9. CR ( 1) C 1 1.99949 -10.23748 75(g),52(v) 10. CR ( 1) O 2 1.99980 -18.89190 17(v) 11. CR ( 1) O 3 1.99980 -19.01811 18(v) 12. CR ( 1) C 5 1.99932 -10.08224 18(v),17(v),65(v),75(v) 69(v) 13. LP ( 1) O 2 1.97955 -0.70258 17(v),76(v),75(v) 14. LP ( 2) O 2 1.85204 -0.25247 75(v),76(v),18(v),20(v) 32(g) 15. LP ( 1) O 3 1.97825 -0.62299 76(v),18(v),73(v),49(v) 16. LP ( 2) O 3 1.83887 -0.32780 74(v),47(v),19(v),48(v) 17. RY*( 1) C 1 0.01523 0.73365 18. RY*( 2) C 1 0.00998 1.20980 19. RY*( 3) C 1 0.00255 2.04202 20. RY*( 4) C 1 0.00225 2.01659 21. RY*( 5) C 1 0.00143 1.08424 22. RY*( 6) C 1 0.00136 2.13421 23. RY*( 7) C 1 0.00030 1.37021 24. RY*( 8) C 1 0.00006 3.56360 25. RY*( 9) C 1 0.00000 1.52401 26. RY*( 10) C 1 0.00001 2.28649 27. RY*( 1) O 2 0.00163 1.15801 28. RY*( 2) O 2 0.00065 1.75313 29. RY*( 3) O 2 0.00044 1.09568 30. RY*( 4) O 2 0.00019 2.54371 31. RY*( 5) O 2 0.00008 1.15641 32. RY*( 6) O 2 0.00002 2.02548 33. RY*( 7) O 2 0.00001 1.79620 34. RY*( 8) O 2 0.00000 1.85685 35. RY*( 9) O 2 0.00000 3.08604 36. RY*( 10) O 2 0.00000 1.93244 37. RY*( 1) O 3 0.00127 1.67280 38. RY*( 2) O 3 0.00060 1.10480 39. RY*( 3) O 3 0.00058 1.23436 40. RY*( 4) O 3 0.00004 1.15580 41. RY*( 5) O 3 0.00003 2.28803 42. RY*( 6) O 3 0.00000 3.76724 43. RY*( 7) O 3 0.00000 1.87312 44. RY*( 8) O 3 0.00000 1.86144 45. RY*( 9) O 3 0.00001 2.50014 46. RY*( 10) O 3 0.00000 2.20168 47. RY*( 1) H 4 0.00104 1.76048 48. RY*( 2) H 4 0.00096 1.32999 49. RY*( 3) H 4 0.00066 2.31425 50. RY*( 4) H 4 0.00001 2.85391 51. RY*( 1) C 5 0.00136 0.63692 52. RY*( 2) C 5 0.00090 1.02977 53. RY*( 3) C 5 0.00028 1.46061 54. RY*( 4) C 5 0.00016 2.02105 55. RY*( 5) C 5 0.00006 1.84260 56. RY*( 6) C 5 0.00006 1.54660 57. RY*( 7) C 5 0.00000 3.69528 58. RY*( 8) C 5 0.00000 2.28438 59. RY*( 9) C 5 0.00001 1.92983 60. RY*( 10) C 5 0.00000 2.29327 61. RY*( 1) H 6 0.00131 0.62531 62. RY*( 2) H 6 0.00010 2.29215 63. RY*( 3) H 6 0.00007 2.30079 64. RY*( 4) H 6 0.00001 3.02490 65. RY*( 1) H 7 0.00102 0.60917 66. RY*( 2) H 7 0.00009 2.30168 67. RY*( 3) H 7 0.00007 2.32019 68. RY*( 4) H 7 0.00000 3.03084 69. RY*( 1) H 8 0.00054 0.68055 70. RY*( 2) H 8 0.00010 2.29974 71. RY*( 3) H 8 0.00008 2.25432 72. RY*( 4) H 8 0.00000 3.00046 73. BD*( 1) C 1 - O 2 0.02029 0.51462 74. BD*( 2) C 1 - O 2 0.18760 -0.00695 19(g),80(v),73(g) 75. BD*( 1) C 1 - O 3 0.11257 0.24864 76(g),18(g),77(g),20(g) 23(g),78(v) 76. BD*( 1) C 1 - C 5 0.05268 0.33164 77. BD*( 1) O 3 - H 4 0.00691 0.44173 78. BD*( 1) C 5 - H 6 0.00659 0.45588 79. BD*( 1) C 5 - H 7 0.00464 0.47863 80. BD*( 1) C 5 - H 8 0.00521 0.46547 ------------------------------- Total Lewis 31.55589 ( 98.6121%) Valence non-Lewis 0.39649 ( 1.2390%) Rydberg non-Lewis 0.04763 ( 0.1488%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.026559424 0.061929649 -0.001869040 2 8 0.005236772 -0.083203726 0.000766688 3 8 0.034919897 0.038080475 0.001183037 4 1 0.004903821 -0.007652806 0.000040311 5 6 -0.033996599 -0.001601177 -0.004008642 6 1 0.004736896 -0.016274162 -0.006493402 7 1 0.005638293 0.011110196 -0.005493347 8 1 0.005120344 -0.002388449 0.015874395 ------------------------------------------------------------------- Cartesian Forces: Max 0.083203726 RMS 0.025998205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082878633 RMS 0.021013328 Search for a local minimum. Step number 1 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00500 0.01295 0.07243 0.07243 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.40989 0.55473 0.80209 RFO step: Lambda=-1.96463568D-02 EMin= 2.36824099D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06396218 RMS(Int)= 0.00113343 Iteration 2 RMS(Cart)= 0.00113929 RMS(Int)= 0.00032866 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00032865 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37803 -0.08288 0.00000 -0.10086 -0.10086 2.27717 R2 2.70231 -0.05008 0.00000 -0.11658 -0.11658 2.58573 R3 2.91018 -0.01415 0.00000 -0.04641 -0.04641 2.86377 R4 1.81414 0.00888 0.00000 0.01545 0.01545 1.82959 R5 2.02201 0.01754 0.00000 0.04474 0.04474 2.06675 R6 2.02201 0.01317 0.00000 0.03359 0.03359 2.05560 R7 2.02201 0.01684 0.00000 0.04297 0.04297 2.06498 A1 2.09241 -0.00414 0.00000 -0.01536 -0.01563 2.07679 A2 2.09836 0.01732 0.00000 0.06423 0.06391 2.16227 A3 2.09241 -0.01318 0.00000 -0.04887 -0.04916 2.04325 A4 1.91114 -0.00355 0.00000 -0.01979 -0.01979 1.89135 A5 1.91063 0.00795 0.00000 0.04900 0.04906 1.95970 A6 1.91063 -0.00576 0.00000 -0.03403 -0.03409 1.87654 A7 1.91063 -0.00078 0.00000 -0.00716 -0.00745 1.90319 A8 1.91067 0.00024 0.00000 0.00693 0.00722 1.91789 A9 1.91062 -0.00266 0.00000 -0.01089 -0.01103 1.89959 A10 1.91062 0.00102 0.00000 -0.00385 -0.00430 1.90631 D1 3.14159 0.00059 0.00000 0.02349 0.02266 -3.11893 D2 0.00000 -0.00052 0.00000 -0.02136 -0.02053 -0.02053 D3 -2.61801 -0.00049 0.00000 -0.01408 -0.01416 -2.63218 D4 -0.52358 0.00113 0.00000 0.00358 0.00301 -0.52057 D5 1.57080 -0.00163 0.00000 -0.02636 -0.02648 1.54431 D6 0.52358 0.00061 0.00000 0.03092 0.03135 0.55493 D7 2.61801 0.00224 0.00000 0.04857 0.04852 2.66654 D8 -1.57080 -0.00052 0.00000 0.01864 0.01903 -1.55177 Item Value Threshold Converged? Maximum Force 0.082879 0.000450 NO RMS Force 0.021013 0.000300 NO Maximum Displacement 0.182744 0.001800 NO RMS Displacement 0.064078 0.001200 NO Predicted change in Energy=-1.028919D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083797 0.158681 -0.015779 2 8 0 -0.325430 1.339079 0.003415 3 8 0 -1.122692 -0.731429 0.010012 4 1 0 -0.756560 -1.627707 0.010248 5 6 0 1.317990 -0.417091 -0.009179 6 1 0 1.372193 -1.382461 -0.520309 7 1 0 1.969027 0.300474 -0.503659 8 1 0 1.645366 -0.546679 1.025285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205028 0.000000 3 O 1.368308 2.218710 0.000000 4 H 1.909050 2.997956 0.968177 0.000000 5 C 1.515442 2.405228 2.460916 2.402025 0.000000 6 H 2.179352 3.250075 2.632401 2.207539 1.093678 7 H 2.114761 2.569115 3.299607 3.377988 1.087777 8 H 2.138072 2.912788 2.954159 2.822794 1.092741 6 7 8 6 H 0.000000 7 H 1.785709 0.000000 8 H 1.778205 1.777665 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116180 0.135729 -0.015170 2 8 0 -0.599168 1.239562 0.004029 3 8 0 -0.946364 -0.951813 0.002508 4 1 0 -0.401097 -1.751843 0.003953 5 6 0 1.374885 -0.134562 -0.000048 6 1 0 1.632719 -1.065922 -0.512123 7 1 0 1.864727 0.704502 -0.489215 8 1 0 1.715679 -0.195726 1.036389 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0396680 9.4546514 5.2616702 Standard basis: 6-31G(d,p) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A symmetry. There are 80 symmetry adapted basis functions of A symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5035368377 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.52D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\1styearlab\TWEBB_ACETIC90_OPTF_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994383 -0.000476 0.001061 -0.105839 Ang= -12.15 deg. 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 canonical form, NReq=6193912. 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) = -229.080843383 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.010002549 0.005821049 0.003019741 2 8 0.002523756 -0.000311418 -0.001395921 3 8 0.008842400 -0.002112073 -0.000028738 4 1 -0.003168226 -0.001188701 -0.000216297 5 6 -0.003937633 -0.001493481 -0.002848351 6 1 0.001770718 -0.000374721 -0.000022634 7 1 0.002726948 -0.000071871 0.000541089 8 1 0.001244585 -0.000268784 0.000951111 ------------------------------------------------------------------- Cartesian Forces: Max 0.010002549 RMS 0.003446021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006179722 RMS 0.002238297 Search for a local minimum. Step number 2 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.05D-02 DEPred=-1.03D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 5.0454D-01 6.5476D-01 Trust test= 1.02D+00 RLast= 2.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00494 0.01295 0.06949 0.07439 Eigenvalues --- 0.15692 0.16000 0.16000 0.16425 0.24187 Eigenvalues --- 0.25574 0.29007 0.37078 0.37230 0.37328 Eigenvalues --- 0.41102 0.55506 0.80494 RFO step: Lambda=-9.86444589D-04 EMin= 2.36681979D-03 Quartic linear search produced a step of 0.01516. Iteration 1 RMS(Cart)= 0.04250498 RMS(Int)= 0.00187554 Iteration 2 RMS(Cart)= 0.00196438 RMS(Int)= 0.00085449 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00085449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27717 -0.00083 -0.00153 -0.00508 -0.00661 2.27056 R2 2.58573 -0.00217 -0.00177 -0.00982 -0.01159 2.57414 R3 2.86377 0.00250 -0.00070 0.00716 0.00646 2.87023 R4 1.82959 -0.00010 0.00023 0.00043 0.00066 1.83025 R5 2.06675 0.00043 0.00068 0.00287 0.00355 2.07030 R6 2.05560 0.00134 0.00051 0.00492 0.00543 2.06103 R7 2.06498 0.00131 0.00065 0.00518 0.00584 2.07082 A1 2.07679 0.00512 -0.00024 0.02184 0.01916 2.09595 A2 2.16227 -0.00036 0.00097 0.00248 0.00106 2.16332 A3 2.04325 -0.00474 -0.00075 -0.01928 -0.02244 2.02081 A4 1.89135 0.00618 -0.00030 0.03831 0.03801 1.92936 A5 1.95970 0.00206 0.00074 0.01612 0.01675 1.97645 A6 1.87654 0.00273 -0.00052 0.01663 0.01600 1.89254 A7 1.90319 0.00022 -0.00011 -0.00089 -0.00101 1.90218 A8 1.91789 -0.00181 0.00011 -0.00720 -0.00730 1.91058 A9 1.89959 -0.00128 -0.00017 -0.00937 -0.00955 1.89004 A10 1.90631 -0.00198 -0.00007 -0.01590 -0.01597 1.89035 D1 -3.11893 -0.00053 0.00034 -0.08003 -0.08013 3.08412 D2 -0.02053 0.00004 -0.00031 0.04417 0.04430 0.02377 D3 -2.63218 0.00034 -0.00021 0.14592 0.14542 -2.48675 D4 -0.52057 0.00118 0.00005 0.15798 0.15791 -0.36266 D5 1.54431 0.00048 -0.00040 0.14792 0.14732 1.69163 D6 0.55493 -0.00040 0.00048 0.01457 0.01516 0.57009 D7 2.66654 0.00044 0.00074 0.02662 0.02764 2.69418 D8 -1.55177 -0.00026 0.00029 0.01657 0.01705 -1.53472 Item Value Threshold Converged? Maximum Force 0.006180 0.000450 NO RMS Force 0.002238 0.000300 NO Maximum Displacement 0.120469 0.001800 NO RMS Displacement 0.042320 0.001200 NO Predicted change in Energy=-5.326226D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090953 0.169988 0.014315 2 8 0 -0.329267 1.345279 -0.060334 3 8 0 -1.109824 -0.734052 0.025719 4 1 0 -0.762095 -1.637931 0.037210 5 6 0 1.310700 -0.414546 -0.010687 6 1 0 1.374962 -1.360323 -0.559882 7 1 0 1.980973 0.315983 -0.465195 8 1 0 1.641600 -0.591531 1.018888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.201529 0.000000 3 O 1.362174 2.222677 0.000000 4 H 1.928608 3.016023 0.968527 0.000000 5 C 1.518860 2.406021 2.441792 2.407373 0.000000 6 H 2.195555 3.236391 2.628556 2.236202 1.095555 7 H 2.131695 2.561361 3.301000 3.405087 1.090649 8 H 2.142619 2.966524 2.928657 2.799356 1.095829 6 7 8 6 H 0.000000 7 H 1.784998 0.000000 8 H 1.776134 1.772359 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128790 0.137928 0.026266 2 8 0 -0.638703 1.225307 -0.009345 3 8 0 -0.904512 -0.981409 -0.003051 4 1 0 -0.352568 -1.777093 -0.020085 5 6 0 1.371445 -0.096902 -0.006665 6 1 0 1.658128 -0.980126 -0.588015 7 1 0 1.849761 0.787448 -0.429342 8 1 0 1.734461 -0.227575 1.018999 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9627396 9.5427707 5.2711640 Standard basis: 6-31G(d,p) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A symmetry. There are 80 symmetry adapted basis functions of A symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5908626553 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.38D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\1styearlab\TWEBB_ACETIC90_OPTF_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.004519 -0.000380 -0.015371 Ang= -1.84 deg. 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 canonical form, NReq=6193912. 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) = -229.080604796 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000698078 -0.004715966 -0.016116826 2 8 -0.001352494 0.004157824 0.005633960 3 8 -0.000957240 -0.001224356 0.004252918 4 1 -0.000156630 0.001494919 0.000744719 5 6 0.001529757 0.000723991 0.004783658 6 1 -0.000934283 0.000905488 0.000331559 7 1 -0.000083669 -0.000434419 0.000686814 8 1 0.001256481 -0.000907482 -0.000316802 ------------------------------------------------------------------- Cartesian Forces: Max 0.016116826 RMS 0.004017540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003985175 RMS 0.002017048 Search for a local minimum. Step number 3 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.39D-04 DEPred=-5.33D-04 R=-4.48D-01 Trust test=-4.48D-01 RLast= 2.85D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59658. Iteration 1 RMS(Cart)= 0.02513344 RMS(Int)= 0.00063420 Iteration 2 RMS(Cart)= 0.00071190 RMS(Int)= 0.00020629 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00020629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27056 0.00399 0.00394 0.00000 0.00394 2.27451 R2 2.57414 0.00070 0.00691 0.00000 0.00691 2.58105 R3 2.87023 0.00143 -0.00385 0.00000 -0.00385 2.86638 R4 1.83025 -0.00144 -0.00039 0.00000 -0.00039 1.82986 R5 2.07030 -0.00100 -0.00212 0.00000 -0.00212 2.06818 R6 2.06103 -0.00063 -0.00324 0.00000 -0.00324 2.05779 R7 2.07082 0.00023 -0.00348 0.00000 -0.00348 2.06734 A1 2.09595 -0.00098 -0.01143 0.00000 -0.01085 2.08510 A2 2.16332 0.00063 -0.00063 0.00000 -0.00005 2.16328 A3 2.02081 0.00077 0.01339 0.00000 0.01397 2.03478 A4 1.92936 -0.00071 -0.02268 0.00000 -0.02268 1.90668 A5 1.97645 -0.00191 -0.00999 0.00000 -0.00997 1.96648 A6 1.89254 0.00042 -0.00954 0.00000 -0.00952 1.88302 A7 1.90218 0.00247 0.00060 0.00000 0.00060 1.90278 A8 1.91058 0.00040 0.00436 0.00000 0.00441 1.91499 A9 1.89004 -0.00051 0.00570 0.00000 0.00570 1.89574 A10 1.89035 -0.00085 0.00953 0.00000 0.00952 1.89987 D1 3.08412 0.00344 0.04781 0.00000 0.04792 3.13204 D2 0.02377 -0.00213 -0.02643 0.00000 -0.02654 -0.00277 D3 -2.48675 -0.00251 -0.08676 0.00000 -0.08670 -2.57345 D4 -0.36266 -0.00295 -0.09420 0.00000 -0.09419 -0.45685 D5 1.69163 -0.00235 -0.08789 0.00000 -0.08785 1.60378 D6 0.57009 0.00321 -0.00905 0.00000 -0.00906 0.56103 D7 2.69418 0.00277 -0.01649 0.00000 -0.01655 2.67763 D8 -1.53472 0.00337 -0.01017 0.00000 -0.01021 -1.54493 Item Value Threshold Converged? Maximum Force 0.003985 0.000450 NO RMS Force 0.002017 0.000300 NO Maximum Displacement 0.071660 0.001800 NO RMS Displacement 0.025199 0.001200 NO Predicted change in Energy=-2.011252D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086709 0.162916 -0.003653 2 8 0 -0.326901 1.342174 -0.022413 3 8 0 -1.117834 -0.732560 0.016411 4 1 0 -0.759340 -1.632060 0.021148 5 6 0 1.315211 -0.416159 -0.009792 6 1 0 1.373773 -1.373764 -0.536433 7 1 0 1.973804 0.307159 -0.488174 8 1 0 1.644094 -0.564840 1.022941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.203617 0.000000 3 O 1.365833 2.220722 0.000000 4 H 1.917026 3.005823 0.968318 0.000000 5 C 1.516821 2.405915 2.453672 2.404815 0.000000 6 H 2.185920 3.245432 2.631517 2.219861 1.094435 7 H 2.121621 2.565430 3.300583 3.389698 1.088936 8 H 2.139907 2.935011 2.944398 2.814080 1.093987 6 7 8 6 H 0.000000 7 H 1.785460 0.000000 8 H 1.777379 1.775544 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121095 0.136727 0.001502 2 8 0 -0.614204 1.234693 -0.001317 3 8 0 -0.930584 -0.963376 0.000279 4 1 0 -0.383410 -1.762253 -0.005816 5 6 0 1.373757 -0.120458 -0.002749 6 1 0 1.643236 -1.033138 -0.543290 7 1 0 1.859460 0.737460 -0.465189 8 1 0 1.723042 -0.210220 1.030087 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0054074 9.4887337 5.2637234 Standard basis: 6-31G(d,p) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A symmetry. There are 80 symmetry adapted basis functions of A symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5297453646 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.45D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\1styearlab\TWEBB_ACETIC90_OPTF_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001851 -0.000148 -0.005801 Ang= -0.70 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.002668 0.000230 0.009571 Ang= 1.14 deg. Keep R1 ints in memory in canonical form, NReq=6193912. 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) = -229.081042645 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.005703551 0.001753719 -0.004830493 2 8 0.000972260 0.001207073 0.001542979 3 8 0.005026626 -0.001661794 0.001753979 4 1 -0.001937142 -0.000084516 0.000151817 5 6 -0.001847843 -0.000594406 0.000193859 6 1 0.000680335 0.000137369 0.000128296 7 1 0.001559187 -0.000221332 0.000613277 8 1 0.001250128 -0.000536114 0.000446285 ------------------------------------------------------------------- Cartesian Forces: Max 0.005703551 RMS 0.002119548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003353804 RMS 0.001398358 Search for a local minimum. Step number 4 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.01250 0.02493 0.06875 0.07500 Eigenvalues --- 0.11851 0.16000 0.16076 0.16918 0.22889 Eigenvalues --- 0.25465 0.28442 0.37083 0.37262 0.37361 Eigenvalues --- 0.41121 0.55563 0.80810 RFO step: Lambda=-1.38428734D-03 EMin= 1.77675681D-03 Quartic linear search produced a step of -0.00025. Iteration 1 RMS(Cart)= 0.08608045 RMS(Int)= 0.00626983 Iteration 2 RMS(Cart)= 0.00669256 RMS(Int)= 0.00086651 Iteration 3 RMS(Cart)= 0.00003689 RMS(Int)= 0.00086586 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27451 0.00096 0.00000 -0.00296 -0.00296 2.27155 R2 2.58105 -0.00116 0.00000 -0.01319 -0.01319 2.56786 R3 2.86638 0.00198 0.00000 0.01868 0.01868 2.88505 R4 1.82986 -0.00064 0.00000 -0.00096 -0.00096 1.82889 R5 2.06818 -0.00015 0.00000 0.00235 0.00235 2.07054 R6 2.05779 0.00053 0.00000 0.00747 0.00747 2.06526 R7 2.06734 0.00087 0.00000 0.00838 0.00838 2.07572 A1 2.08510 0.00266 0.00000 0.04057 0.03829 2.12340 A2 2.16328 -0.00001 0.00000 -0.00085 -0.00296 2.16032 A3 2.03478 -0.00264 0.00000 -0.03898 -0.04117 1.99361 A4 1.90668 0.00335 0.00000 0.07682 0.07682 1.98350 A5 1.96648 0.00046 0.00000 0.02508 0.02466 1.99115 A6 1.88302 0.00174 0.00000 0.03612 0.03568 1.91871 A7 1.90278 0.00113 0.00000 0.00468 0.00463 1.90741 A8 1.91499 -0.00091 0.00000 -0.01504 -0.01575 1.89924 A9 1.89574 -0.00097 0.00000 -0.01979 -0.01983 1.87590 A10 1.89987 -0.00150 0.00000 -0.03280 -0.03284 1.86703 D1 3.13204 0.00100 0.00001 0.04113 0.04218 -3.10896 D2 -0.00277 -0.00078 0.00000 -0.07549 -0.07654 -0.07931 D3 -2.57345 -0.00083 -0.00001 0.07806 0.07820 -2.49525 D4 -0.45685 -0.00049 -0.00002 0.09976 0.10041 -0.35644 D5 1.60378 -0.00068 -0.00002 0.08355 0.08395 1.68773 D6 0.56103 0.00105 0.00000 0.20062 0.19996 0.76098 D7 2.67763 0.00139 0.00000 0.22232 0.22216 2.89979 D8 -1.54493 0.00120 0.00000 0.20612 0.20570 -1.33922 Item Value Threshold Converged? Maximum Force 0.003354 0.000450 NO RMS Force 0.001398 0.000300 NO Maximum Displacement 0.176035 0.001800 NO RMS Displacement 0.089725 0.001200 NO Predicted change in Energy=-8.112218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103495 0.179393 -0.061761 2 8 0 -0.334134 1.358923 -0.082887 3 8 0 -1.094940 -0.738793 0.081264 4 1 0 -0.776621 -1.652250 0.111634 5 6 0 1.304680 -0.409774 -0.034429 6 1 0 1.416593 -1.328153 -0.621430 7 1 0 2.024760 0.329049 -0.395020 8 1 0 1.579254 -0.645530 1.002663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.202053 0.000000 3 O 1.358854 2.237450 0.000000 4 H 1.959102 3.049721 0.967808 0.000000 5 C 1.526703 2.411711 2.424833 2.428352 0.000000 6 H 2.212825 3.251992 2.673747 2.335082 1.095681 7 H 2.159381 2.592768 3.331615 3.468426 1.092886 8 H 2.155259 2.976122 2.830015 2.712483 1.098422 6 7 8 6 H 0.000000 7 H 1.779732 0.000000 8 H 1.769212 1.761192 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145429 0.139365 -0.038848 2 8 0 -0.685073 1.212436 0.008408 3 8 0 -0.854900 -1.018559 0.009592 4 1 0 -0.302698 -1.813173 -0.008138 5 6 0 1.368791 -0.051650 -0.000432 6 1 0 1.733650 -0.861925 -0.641406 7 1 0 1.868869 0.876907 -0.286969 8 1 0 1.679794 -0.279122 1.028190 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7987720 9.6084055 5.2517715 Standard basis: 6-31G(d,p) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A symmetry. There are 80 symmetry adapted basis functions of A symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3861425859 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.37D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\1styearlab\TWEBB_ACETIC90_OPTF_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999578 -0.008655 0.003071 -0.027548 Ang= -3.33 deg. 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 canonical form, NReq=6193912. 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) = -229.080434958 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.014290331 -0.009842259 0.009699498 2 8 -0.005228761 -0.000527947 -0.004000485 3 8 -0.011418438 0.003851009 -0.001875126 4 1 0.004774806 0.003532468 -0.001128478 5 6 0.004928670 0.002715517 -0.001103558 6 1 -0.002479768 0.000685156 -0.000366062 7 1 -0.002514846 -0.000294902 -0.000458544 8 1 -0.002351996 -0.000119040 -0.000767247 ------------------------------------------------------------------- Cartesian Forces: Max 0.014290331 RMS 0.005309021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010518001 RMS 0.003573605 Search for a local minimum. Step number 5 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 6.08D-04 DEPred=-8.11D-04 R=-7.49D-01 Trust test=-7.49D-01 RLast= 4.19D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65011. Iteration 1 RMS(Cart)= 0.05849401 RMS(Int)= 0.00204414 Iteration 2 RMS(Cart)= 0.00219312 RMS(Int)= 0.00019895 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00019895 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27155 0.00056 0.00192 0.00000 0.00192 2.27347 R2 2.56786 -0.00046 0.00857 0.00000 0.00857 2.57644 R3 2.88505 -0.00343 -0.01214 0.00000 -0.01214 2.87291 R4 1.82889 -0.00180 0.00063 0.00000 0.00063 1.82952 R5 2.07054 -0.00063 -0.00153 0.00000 -0.00153 2.06901 R6 2.06526 -0.00170 -0.00485 0.00000 -0.00485 2.06040 R7 2.07572 -0.00129 -0.00545 0.00000 -0.00545 2.07027 A1 2.12340 -0.00887 -0.02490 0.00000 -0.02439 2.09901 A2 2.16032 0.00280 0.00192 0.00000 0.00242 2.16274 A3 1.99361 0.00651 0.02677 0.00000 0.02727 2.02088 A4 1.98350 -0.01052 -0.04994 0.00000 -0.04994 1.93356 A5 1.99115 -0.00314 -0.01603 0.00000 -0.01594 1.97520 A6 1.91871 -0.00127 -0.02320 0.00000 -0.02310 1.89560 A7 1.90741 -0.00150 -0.00301 0.00000 -0.00300 1.90441 A8 1.89924 0.00198 0.01024 0.00000 0.01040 1.90964 A9 1.87590 0.00191 0.01289 0.00000 0.01291 1.88881 A10 1.86703 0.00245 0.02135 0.00000 0.02136 1.88839 D1 -3.10896 -0.00261 -0.02742 0.00000 -0.02767 -3.13664 D2 -0.07931 0.00179 0.04976 0.00000 0.05001 -0.02930 D3 -2.49525 0.00190 -0.05084 0.00000 -0.05087 -2.54612 D4 -0.35644 0.00128 -0.06528 0.00000 -0.06542 -0.42186 D5 1.68773 0.00263 -0.05458 0.00000 -0.05466 1.63307 D6 0.76098 -0.00176 -0.12999 0.00000 -0.12985 0.63113 D7 2.89979 -0.00239 -0.14443 0.00000 -0.14440 2.75539 D8 -1.33922 -0.00103 -0.13373 0.00000 -0.13364 -1.47287 Item Value Threshold Converged? Maximum Force 0.010518 0.000450 NO RMS Force 0.003574 0.000300 NO Maximum Displacement 0.116180 0.001800 NO RMS Displacement 0.058460 0.001200 NO Predicted change in Energy=-2.534403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092393 0.169179 -0.023744 2 8 0 -0.329464 1.348493 -0.043555 3 8 0 -1.110520 -0.735412 0.039266 4 1 0 -0.765982 -1.640074 0.052472 5 6 0 1.311633 -0.413855 -0.018287 6 1 0 1.388011 -1.358389 -0.566706 7 1 0 1.993087 0.315791 -0.456500 8 1 0 1.621724 -0.592867 1.017088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.203069 0.000000 3 O 1.363391 2.227008 0.000000 4 H 1.932078 3.021804 0.968140 0.000000 5 C 1.520278 2.408257 2.444082 2.413525 0.000000 6 H 2.195419 3.248171 2.645366 2.258852 1.094871 7 H 2.134947 2.575119 3.314089 3.420076 1.090318 8 H 2.145284 2.949741 2.905446 2.779976 1.095539 6 7 8 6 H 0.000000 7 H 1.783576 0.000000 8 H 1.774557 1.770602 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129172 0.138168 -0.012502 2 8 0 -0.636239 1.229063 0.001974 3 8 0 -0.907061 -0.981417 0.003459 4 1 0 -0.359940 -1.780070 -0.006826 5 6 0 1.372369 -0.099540 -0.001773 6 1 0 1.673332 -0.979715 -0.579229 7 1 0 1.867503 0.784598 -0.404185 8 1 0 1.706325 -0.237747 1.032430 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9268967 9.5303945 5.2577538 Standard basis: 6-31G(d,p) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A symmetry. There are 80 symmetry adapted basis functions of A symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4683082924 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.41D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\1styearlab\TWEBB_ACETIC90_OPTF_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.003025 0.001157 -0.008467 Ang= -1.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.005641 -0.001931 0.019083 Ang= 2.29 deg. Keep R1 ints in memory in canonical form, NReq=6193912. 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) = -229.081285374 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.001199746 -0.002616732 0.000156952 2 8 -0.001168539 0.000457189 -0.000461179 3 8 -0.000573156 0.000470163 0.000357702 4 1 0.000492474 0.001301978 -0.000143611 5 6 0.000448165 0.000773778 -0.000326228 6 1 -0.000495355 0.000345993 -0.000017516 7 1 0.000109771 -0.000295905 0.000365615 8 1 -0.000013108 -0.000436463 0.000068264 ------------------------------------------------------------------- Cartesian Forces: Max 0.002616732 RMS 0.000775520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001698706 RMS 0.000661763 Search for a local minimum. Step number 6 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.01274 0.04620 0.06772 0.07451 Eigenvalues --- 0.14881 0.16068 0.16553 0.18013 0.24230 Eigenvalues --- 0.27741 0.29104 0.37085 0.37275 0.37374 Eigenvalues --- 0.41588 0.55627 0.80931 RFO step: Lambda=-1.79958600D-04 EMin= 1.97524641D-03 Quartic linear search produced a step of 0.00008. Iteration 1 RMS(Cart)= 0.05472642 RMS(Int)= 0.00145903 Iteration 2 RMS(Cart)= 0.00156507 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27347 0.00069 0.00000 0.00063 0.00063 2.27410 R2 2.57644 -0.00111 0.00000 -0.00371 -0.00371 2.57273 R3 2.87291 -0.00010 0.00000 0.00121 0.00121 2.87412 R4 1.82952 -0.00104 0.00000 -0.00194 -0.00194 1.82758 R5 2.06901 -0.00032 0.00000 -0.00068 -0.00068 2.06832 R6 2.06040 -0.00028 0.00000 -0.00013 -0.00013 2.06027 R7 2.07027 0.00013 0.00000 0.00103 0.00103 2.07129 A1 2.09901 -0.00141 0.00000 -0.00222 -0.00222 2.09679 A2 2.16274 0.00098 0.00000 0.00379 0.00379 2.16653 A3 2.02088 0.00043 0.00000 -0.00150 -0.00150 2.01938 A4 1.93356 -0.00170 0.00000 -0.00414 -0.00413 1.92942 A5 1.97520 -0.00094 0.00000 -0.00462 -0.00462 1.97058 A6 1.89560 0.00067 0.00000 0.00807 0.00807 1.90367 A7 1.90441 0.00022 0.00000 0.00161 0.00160 1.90601 A8 1.90964 0.00013 0.00000 -0.00031 -0.00030 1.90934 A9 1.88881 0.00007 0.00000 -0.00301 -0.00301 1.88580 A10 1.88839 -0.00013 0.00000 -0.00173 -0.00174 1.88665 D1 -3.13664 -0.00013 0.00000 -0.00811 -0.00810 3.13845 D2 -0.02930 -0.00002 0.00000 -0.00609 -0.00610 -0.03540 D3 -2.54612 0.00013 0.00000 0.10256 0.10257 -2.44355 D4 -0.42186 0.00015 0.00000 0.10486 0.10485 -0.31701 D5 1.63307 0.00050 0.00000 0.10828 0.10829 1.74136 D6 0.63113 0.00008 0.00001 0.10060 0.10061 0.73175 D7 2.75539 0.00009 0.00001 0.10290 0.10289 2.85828 D8 -1.47287 0.00045 0.00001 0.10632 0.10633 -1.36654 Item Value Threshold Converged? Maximum Force 0.001699 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.116325 0.001800 NO RMS Displacement 0.054700 0.001200 NO Predicted change in Energy=-9.588342D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094045 0.169355 -0.037452 2 8 0 -0.336951 1.346266 -0.101101 3 8 0 -1.107808 -0.732983 0.070059 4 1 0 -0.757873 -1.633772 0.107893 5 6 0 1.311089 -0.412554 -0.024513 6 1 0 1.399953 -1.324713 -0.622864 7 1 0 2.010018 0.335690 -0.399047 8 1 0 1.591715 -0.654423 1.007060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.203401 0.000000 3 O 1.361429 2.224139 0.000000 4 H 1.926930 3.016866 0.967112 0.000000 5 C 1.520917 2.411504 2.441860 2.406139 0.000000 6 H 2.192482 3.228498 2.668174 2.299072 1.094510 7 H 2.141378 2.572606 3.329107 3.434673 1.090250 8 H 2.147418 2.991744 2.858595 2.699664 1.096082 6 7 8 6 H 0.000000 7 H 1.783033 0.000000 8 H 1.772770 1.769870 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131298 0.136917 -0.011858 2 8 0 -0.658368 1.218673 0.001288 3 8 0 -0.890044 -0.993364 0.004162 4 1 0 -0.327667 -1.779981 -0.012317 5 6 0 1.374175 -0.079059 -0.002096 6 1 0 1.692004 -0.893338 -0.660797 7 1 0 1.868554 0.844642 -0.303776 8 1 0 1.697144 -0.320938 1.017013 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9484557 9.5234053 5.2604348 Standard basis: 6-31G(d,p) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A symmetry. There are 80 symmetry adapted basis functions of A symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5052934011 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.41D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\1styearlab\TWEBB_ACETIC90_OPTF_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.006114 0.000663 -0.007692 Ang= -1.13 deg. 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 canonical form, NReq=6193912. 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) = -229.081436243 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.002181574 -0.000472447 -0.000307924 2 8 -0.000604880 0.000285451 -0.000356805 3 8 -0.001180748 -0.000091711 0.000206829 4 1 0.000455839 -0.000070631 0.000001485 5 6 0.000681349 0.001081449 0.000846700 6 1 -0.000748602 0.000004590 -0.000288340 7 1 -0.000595127 -0.000117466 -0.000045479 8 1 -0.000189405 -0.000619235 -0.000056466 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181574 RMS 0.000679978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001275776 RMS 0.000496428 Search for a local minimum. Step number 7 out of a maximum of 35 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 3 2 5 4 6 7 DE= -1.51D-04 DEPred=-9.59D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 2.1213D-01 7.6791D-01 Trust test= 1.57D+00 RLast= 2.56D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00054 0.01294 0.04714 0.06786 0.07590 Eigenvalues --- 0.15352 0.16283 0.17121 0.18212 0.24135 Eigenvalues --- 0.27211 0.30233 0.37162 0.37257 0.37514 Eigenvalues --- 0.46707 0.59231 0.80734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.31829673D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.97144 -1.97144 Iteration 1 RMS(Cart)= 0.10650399 RMS(Int)= 0.08568963 Iteration 2 RMS(Cart)= 0.09319133 RMS(Int)= 0.00419101 Iteration 3 RMS(Cart)= 0.00451328 RMS(Int)= 0.00009532 Iteration 4 RMS(Cart)= 0.00000920 RMS(Int)= 0.00009505 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27410 0.00042 0.00123 0.00023 0.00146 2.27556 R2 2.57273 0.00066 -0.00731 0.00436 -0.00295 2.56977 R3 2.87412 -0.00092 0.00238 -0.00685 -0.00447 2.86965 R4 1.82758 0.00023 -0.00383 0.00239 -0.00144 1.82614 R5 2.06832 0.00009 -0.00134 0.00177 0.00043 2.06875 R6 2.06027 -0.00045 -0.00025 -0.00190 -0.00215 2.05812 R7 2.07129 0.00003 0.00202 0.00130 0.00332 2.07462 A1 2.09679 -0.00046 -0.00438 0.00362 -0.00077 2.09602 A2 2.16653 0.00074 0.00747 0.00616 0.01361 2.18014 A3 2.01938 -0.00028 -0.00296 -0.00964 -0.01262 2.00676 A4 1.92942 -0.00073 -0.00815 0.00370 -0.00446 1.92497 A5 1.97058 -0.00128 -0.00911 -0.01998 -0.02908 1.94150 A6 1.90367 -0.00026 0.01591 -0.00170 0.01408 1.91775 A7 1.90601 0.00043 0.00315 0.01014 0.01311 1.91912 A8 1.90934 0.00053 -0.00060 0.00218 0.00164 1.91098 A9 1.88580 0.00017 -0.00594 -0.00268 -0.00865 1.87715 A10 1.88665 0.00048 -0.00344 0.01351 0.00977 1.89641 D1 3.13845 -0.00003 -0.01597 0.00370 -0.01223 3.12621 D2 -0.03540 0.00006 -0.01202 0.00855 -0.00351 -0.03890 D3 -2.44355 0.00023 0.20221 0.17102 0.37328 -2.07026 D4 -0.31701 -0.00013 0.20671 0.15922 0.36579 0.04878 D5 1.74136 0.00054 0.21349 0.18037 0.39398 2.13534 D6 0.73175 0.00016 0.19835 0.16603 0.36440 1.09615 D7 2.85828 -0.00020 0.20285 0.15422 0.35691 -3.06799 D8 -1.36654 0.00047 0.20963 0.17537 0.38510 -0.98143 Item Value Threshold Converged? Maximum Force 0.001276 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.420765 0.001800 NO RMS Displacement 0.197775 0.001200 NO Predicted change in Energy=-2.407928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094924 0.169392 -0.087285 2 8 0 -0.357857 1.323619 -0.307885 3 8 0 -1.090976 -0.719181 0.172627 4 1 0 -0.724083 -1.601832 0.314581 5 6 0 1.308572 -0.408442 -0.039285 6 1 0 1.446944 -1.178225 -0.805274 7 1 0 2.040751 0.384618 -0.184660 8 1 0 1.487669 -0.877083 0.937215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.204176 0.000000 3 O 1.359866 2.222924 0.000000 4 H 1.922127 3.013279 0.966351 0.000000 5 C 1.518551 2.418505 2.428847 2.383504 0.000000 6 H 2.170008 3.124728 2.758269 2.479289 1.094738 7 H 2.148700 2.578804 3.339722 3.440863 1.089112 8 H 2.156226 3.130388 2.694242 2.409312 1.097840 6 7 8 6 H 0.000000 7 H 1.783325 0.000000 8 H 1.768788 1.776623 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137659 0.135801 -0.008133 2 8 0 -0.728092 1.185257 0.000334 3 8 0 -0.828589 -1.035390 0.004642 4 1 0 -0.218670 -1.784590 -0.018446 5 6 0 1.373743 -0.011179 -0.000458 6 1 0 1.726751 -0.525604 -0.900015 7 1 0 1.840974 0.970523 0.063731 8 1 0 1.687890 -0.606995 0.866472 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9474165 9.5645057 5.2728139 Standard basis: 6-31G(d,p) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A symmetry. There are 80 symmetry adapted basis functions of A symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6072008633 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.36D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\1styearlab\TWEBB_ACETIC90_OPTF_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999428 -0.021999 0.001007 -0.025660 Ang= -3.88 deg. 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 canonical form, NReq=6193912. 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) = -229.081585155 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.002076330 0.002753946 0.001309422 2 8 0.000362937 -0.001048907 -0.000633423 3 8 -0.002775963 -0.000643168 -0.001019407 4 1 0.000296409 -0.001127989 0.000421430 5 6 0.001017955 -0.000613905 0.002950815 6 1 -0.000310372 0.000093267 -0.000882359 7 1 -0.000695159 0.000321984 -0.001113416 8 1 0.000027863 0.000264772 -0.001033061 ------------------------------------------------------------------- Cartesian Forces: Max 0.002950815 RMS 0.001289517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002859077 RMS 0.000948717 Search for a local minimum. Step number 8 out of a maximum of 35 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 7 8 DE= -1.49D-04 DEPred=-2.41D-04 R= 6.18D-01 TightC=F SS= 1.41D+00 RLast= 9.16D-01 DXNew= 3.5676D-01 2.7476D+00 Trust test= 6.18D-01 RLast= 9.16D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00077 0.01315 0.04958 0.07008 0.07448 Eigenvalues --- 0.15391 0.16294 0.16881 0.18225 0.24632 Eigenvalues --- 0.27034 0.30322 0.37226 0.37331 0.37502 Eigenvalues --- 0.47017 0.59508 0.80945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.84984469D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68348 -0.00318 0.31970 Iteration 1 RMS(Cart)= 0.06057817 RMS(Int)= 0.00181412 Iteration 2 RMS(Cart)= 0.00193702 RMS(Int)= 0.00005038 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00005036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27556 -0.00097 -0.00066 -0.00015 -0.00081 2.27475 R2 2.56977 0.00286 0.00212 0.00267 0.00479 2.57456 R3 2.86965 0.00001 0.00103 0.00074 0.00177 2.87142 R4 1.82614 0.00120 0.00108 0.00013 0.00121 1.82735 R5 2.06875 0.00051 0.00008 0.00031 0.00039 2.06914 R6 2.05812 -0.00008 0.00072 -0.00045 0.00028 2.05840 R7 2.07462 -0.00103 -0.00138 -0.00134 -0.00272 2.07190 A1 2.09602 -0.00036 0.00096 -0.00350 -0.00258 2.09344 A2 2.18014 -0.00082 -0.00552 0.00028 -0.00527 2.17488 A3 2.00676 0.00120 0.00447 0.00363 0.00808 2.01484 A4 1.92497 0.00036 0.00273 -0.00312 -0.00039 1.92458 A5 1.94150 -0.00094 0.01068 -0.00921 0.00144 1.94294 A6 1.91775 -0.00124 -0.00704 -0.00246 -0.00946 1.90829 A7 1.91912 0.00106 -0.00466 0.00910 0.00451 1.92363 A8 1.91098 0.00016 -0.00042 -0.00329 -0.00378 1.90720 A9 1.87715 0.00032 0.00370 0.00149 0.00519 1.88234 A10 1.89641 0.00072 -0.00253 0.00475 0.00237 1.89878 D1 3.12621 -0.00032 0.00646 0.00229 0.00873 3.13494 D2 -0.03890 0.00069 0.00306 0.02077 0.02386 -0.01504 D3 -2.07026 0.00099 -0.15094 0.05095 -0.10003 -2.17029 D4 0.04878 -0.00027 -0.14930 0.03905 -0.11017 -0.06139 D5 2.13534 0.00050 -0.15932 0.04903 -0.11037 2.02497 D6 1.09615 -0.00008 -0.14751 0.03151 -0.11601 0.98014 D7 -3.06799 -0.00135 -0.14587 0.01961 -0.12616 3.08903 D8 -0.98143 -0.00058 -0.15589 0.02959 -0.12635 -1.10779 Item Value Threshold Converged? Maximum Force 0.002859 0.000450 NO RMS Force 0.000949 0.000300 NO Maximum Displacement 0.130680 0.001800 NO RMS Displacement 0.060570 0.001200 NO Predicted change in Energy=-8.631335D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093006 0.169412 -0.067491 2 8 0 -0.349050 1.331579 -0.248643 3 8 0 -1.100356 -0.725670 0.133022 4 1 0 -0.739326 -1.614127 0.257015 5 6 0 1.311466 -0.409312 -0.030253 6 1 0 1.426644 -1.221772 -0.755196 7 1 0 2.031542 0.376815 -0.253812 8 1 0 1.528184 -0.814059 0.965393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.203746 0.000000 3 O 1.362399 2.223151 0.000000 4 H 1.924590 3.014164 0.966992 0.000000 5 C 1.519490 2.415720 2.437955 2.395798 0.000000 6 H 2.172019 3.151077 2.724110 2.422796 1.094943 7 H 2.142764 2.564921 3.342738 3.450000 1.089258 8 H 2.159241 3.098653 2.758600 2.506693 1.096403 6 7 8 6 H 0.000000 7 H 1.781226 0.000000 8 H 1.771148 1.777079 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132725 0.137204 -0.003145 2 8 0 -0.690599 1.203867 -0.000023 3 8 0 -0.863612 -1.012541 0.001751 4 1 0 -0.277888 -1.781898 -0.007672 5 6 0 1.375432 -0.048019 -0.000923 6 1 0 1.702096 -0.664434 -0.844855 7 1 0 1.858592 0.926478 -0.059188 8 1 0 1.694644 -0.545869 0.922304 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9497558 9.5319133 5.2636407 Standard basis: 6-31G(d,p) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A symmetry. There are 80 symmetry adapted basis functions of A symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5237612697 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.40D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\1styearlab\TWEBB_ACETIC90_OPTF_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.006720 -0.000853 0.014175 Ang= 1.80 deg. 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 canonical form, NReq=6193912. 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) = -229.081671549 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000836505 0.001079568 -0.000590968 2 8 0.000123245 -0.000214649 0.000035099 3 8 -0.000404658 -0.000176700 0.000000780 4 1 0.000166803 -0.000656926 0.000188263 5 6 0.000250011 0.000208607 0.001256956 6 1 -0.000364374 -0.000193942 -0.000322928 7 1 -0.000424344 0.000155461 -0.000243238 8 1 -0.000183187 -0.000201418 -0.000323964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001256956 RMS 0.000473015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000751494 RMS 0.000376361 Search for a local minimum. Step number 9 out of a maximum of 35 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 8 9 DE= -8.64D-05 DEPred=-8.63D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 6.0000D-01 8.5173D-01 Trust test= 1.00D+00 RLast= 2.84D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00097 0.01265 0.04670 0.06960 0.07063 Eigenvalues --- 0.15429 0.16300 0.16450 0.17534 0.25128 Eigenvalues --- 0.27172 0.31034 0.37001 0.37263 0.37528 Eigenvalues --- 0.44999 0.57736 0.80686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-6.89302950D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39834 0.05223 -1.16714 0.71657 Iteration 1 RMS(Cart)= 0.02721278 RMS(Int)= 0.00038862 Iteration 2 RMS(Cart)= 0.00040251 RMS(Int)= 0.00005353 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27475 -0.00024 -0.00011 -0.00049 -0.00060 2.27415 R2 2.57456 0.00075 0.00323 -0.00087 0.00237 2.57693 R3 2.87142 -0.00065 -0.00217 0.00037 -0.00181 2.86961 R4 1.82735 0.00069 0.00123 0.00002 0.00125 1.82860 R5 2.06914 0.00032 0.00084 0.00037 0.00120 2.07034 R6 2.05840 -0.00012 -0.00077 0.00041 -0.00035 2.05805 R7 2.07190 -0.00026 -0.00032 -0.00096 -0.00128 2.07062 A1 2.09344 0.00040 0.00022 0.00031 0.00048 2.09392 A2 2.17488 0.00023 0.00132 0.00048 0.00177 2.17664 A3 2.01484 -0.00063 -0.00139 -0.00079 -0.00222 2.01262 A4 1.92458 0.00019 0.00080 -0.00037 0.00043 1.92501 A5 1.94294 -0.00062 -0.00922 -0.00085 -0.01012 1.93281 A6 1.90829 -0.00050 -0.00321 0.00028 -0.00301 1.90528 A7 1.92363 0.00025 0.00656 0.00058 0.00717 1.93080 A8 1.90720 0.00036 -0.00055 -0.00026 -0.00098 1.90622 A9 1.88234 0.00011 0.00033 -0.00003 0.00035 1.88268 A10 1.89878 0.00044 0.00659 0.00029 0.00689 1.90567 D1 3.13494 0.00009 0.00377 0.00319 0.00696 -3.14128 D2 -0.01504 0.00007 0.01229 0.00356 0.01585 0.00080 D3 -2.17029 0.00008 0.05485 0.00058 0.05534 -2.11495 D4 -0.06139 -0.00020 0.04579 -0.00011 0.04575 -0.01564 D5 2.02497 0.00018 0.05596 0.00078 0.05676 2.08173 D6 0.98014 0.00010 0.04588 0.00019 0.04598 1.02612 D7 3.08903 -0.00018 0.03683 -0.00050 0.03639 3.12543 D8 -1.10779 0.00020 0.04699 0.00039 0.04740 -1.06038 Item Value Threshold Converged? Maximum Force 0.000751 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.060705 0.001800 NO RMS Displacement 0.027214 0.001200 NO Predicted change in Energy=-1.050059D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091633 0.169784 -0.072785 2 8 0 -0.349389 1.327327 -0.277472 3 8 0 -1.098403 -0.725102 0.139679 4 1 0 -0.735347 -1.609566 0.288894 5 6 0 1.311603 -0.408929 -0.028437 6 1 0 1.429643 -1.198357 -0.778879 7 1 0 2.031709 0.383891 -0.225816 8 1 0 1.517913 -0.846183 0.954850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.203429 0.000000 3 O 1.363652 2.224297 0.000000 4 H 1.926464 3.015804 0.967653 0.000000 5 C 1.518534 2.415677 2.436463 2.394208 0.000000 6 H 2.164407 3.129767 2.731068 2.448757 1.095579 7 H 2.139589 2.561712 3.340816 3.448970 1.089071 8 H 2.163067 3.119227 2.743040 2.470512 1.095723 6 7 8 6 H 0.000000 7 H 1.780974 0.000000 8 H 1.771337 1.780742 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132717 0.137982 0.000108 2 8 0 -0.694639 1.202165 -0.000022 3 8 0 -0.859207 -1.016036 -0.000097 4 1 0 -0.269955 -1.783588 0.000324 5 6 0 1.374892 -0.043843 -0.000183 6 1 0 1.696407 -0.617114 -0.876699 7 1 0 1.853000 0.934531 -0.016615 8 1 0 1.698269 -0.587693 0.894392 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9366804 9.5465902 5.2651583 Standard basis: 6-31G(d,p) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A symmetry. There are 80 symmetry adapted basis functions of A symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5275869605 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.39D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\1styearlab\TWEBB_ACETIC90_OPTF_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003009 -0.000262 -0.001670 Ang= -0.40 deg. 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 canonical form, NReq=6193912. 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) = -229.081690507 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000000140 -0.000045429 -0.000250320 2 8 0.000004226 0.000071012 0.000060433 3 8 -0.000002300 -0.000053662 0.000121815 4 1 -0.000003204 -0.000000742 -0.000004917 5 6 0.000080540 0.000110735 0.000065965 6 1 -0.000041363 -0.000043514 -0.000017786 7 1 -0.000000480 -0.000011243 0.000042888 8 1 -0.000037558 -0.000027157 -0.000018078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250320 RMS 0.000071489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089243 RMS 0.000044246 Search for a local minimum. Step number 10 out of a maximum of 35 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 8 9 10 DE= -1.90D-05 DEPred=-1.05D-05 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.0091D+00 3.6244D-01 Trust test= 1.81D+00 RLast= 1.21D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00084 0.01250 0.04802 0.06488 0.07078 Eigenvalues --- 0.15232 0.15620 0.16320 0.17325 0.25076 Eigenvalues --- 0.27141 0.30580 0.36449 0.37257 0.37465 Eigenvalues --- 0.43037 0.56333 0.80657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.91852452D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90083 0.13014 0.06536 -0.21756 0.12123 Iteration 1 RMS(Cart)= 0.00814416 RMS(Int)= 0.00003383 Iteration 2 RMS(Cart)= 0.00003494 RMS(Int)= 0.00001030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27415 0.00006 0.00010 -0.00008 0.00002 2.27417 R2 2.57693 0.00006 0.00008 0.00016 0.00024 2.57717 R3 2.86961 -0.00001 -0.00034 0.00030 -0.00004 2.86957 R4 1.82860 0.00000 0.00001 0.00000 0.00001 1.82861 R5 2.07034 0.00004 0.00002 0.00015 0.00017 2.07051 R6 2.05805 -0.00002 -0.00015 0.00007 -0.00007 2.05797 R7 2.07062 -0.00001 0.00024 -0.00029 -0.00005 2.07057 A1 2.09392 0.00005 0.00007 0.00001 0.00007 2.09400 A2 2.17664 0.00002 0.00051 -0.00018 0.00033 2.17697 A3 2.01262 -0.00007 -0.00056 0.00017 -0.00040 2.01222 A4 1.92501 0.00000 0.00002 0.00002 0.00004 1.92505 A5 1.93281 -0.00006 -0.00119 -0.00024 -0.00144 1.93138 A6 1.90528 0.00005 0.00038 0.00021 0.00057 1.90585 A7 1.93080 -0.00004 0.00050 -0.00002 0.00048 1.93128 A8 1.90622 0.00004 0.00017 -0.00005 0.00010 1.90631 A9 1.88268 0.00001 -0.00034 0.00004 -0.00029 1.88239 A10 1.90567 0.00001 0.00054 0.00006 0.00060 1.90626 D1 -3.14128 0.00004 -0.00062 0.00051 -0.00010 -3.14139 D2 0.00080 -0.00005 -0.00043 0.00000 -0.00043 0.00037 D3 -2.11495 -0.00006 0.01494 -0.00002 0.01490 -2.10006 D4 -0.01564 -0.00002 0.01458 -0.00010 0.01449 -0.00116 D5 2.08173 -0.00001 0.01578 0.00010 0.01588 2.09761 D6 1.02612 0.00003 0.01475 0.00051 0.01524 1.04136 D7 3.12543 0.00007 0.01439 0.00043 0.01483 3.14026 D8 -1.06038 0.00009 0.01559 0.00063 0.01623 -1.04416 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.017112 0.001800 NO RMS Displacement 0.008144 0.001200 NO Predicted change in Energy=-9.697540D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091665 0.169622 -0.075041 2 8 0 -0.350067 1.325941 -0.285810 3 8 0 -1.097884 -0.724520 0.143874 4 1 0 -0.734317 -1.608042 0.297402 5 6 0 1.311619 -0.408776 -0.028938 6 1 0 1.432066 -1.191774 -0.785836 7 1 0 2.032658 0.385462 -0.216761 8 1 0 1.513689 -0.855046 0.951144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.203441 0.000000 3 O 1.363778 2.224466 0.000000 4 H 1.926604 3.015964 0.967658 0.000000 5 C 1.518511 2.415870 2.436240 2.393865 0.000000 6 H 2.163419 3.124886 2.735568 2.457620 1.095667 7 H 2.139958 2.562547 3.341020 3.448851 1.089032 8 H 2.163369 3.124156 2.736611 2.459251 1.095696 6 7 8 6 H 0.000000 7 H 1.781076 0.000000 8 H 1.771199 1.781065 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132848 0.138053 0.000048 2 8 0 -0.696072 1.201561 0.000000 3 8 0 -0.857914 -1.017010 -0.000041 4 1 0 -0.267697 -1.783826 0.000199 5 6 0 1.374899 -0.042428 -0.000026 6 1 0 1.697155 -0.602395 -0.884941 7 1 0 1.852698 0.936192 -0.001319 8 1 0 1.697420 -0.600132 0.886257 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9347841 9.5477133 5.2650336 Standard basis: 6-31G(d,p) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A symmetry. There are 80 symmetry adapted basis functions of A symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5255110424 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.39D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\1styearlab\TWEBB_ACETIC90_OPTF_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000915 0.000044 -0.000519 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=6193912. 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) = -229.081691488 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000036178 -0.000023181 -0.000025904 2 8 0.000014349 0.000004282 0.000007723 3 8 0.000015259 0.000002097 0.000014947 4 1 -0.000000452 0.000010828 -0.000005001 5 6 0.000008856 0.000009633 0.000016732 6 1 0.000000919 -0.000003926 -0.000003921 7 1 -0.000000671 -0.000002346 0.000003988 8 1 -0.000002083 0.000002613 -0.000008565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036178 RMS 0.000012899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017685 RMS 0.000007637 Search for a local minimum. Step number 11 out of a maximum of 35 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 8 9 10 11 DE= -9.81D-07 DEPred=-9.70D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.75D-02 DXMaxT set to 6.00D-01 ITU= 0 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00085 0.01237 0.04639 0.06489 0.07110 Eigenvalues --- 0.15283 0.15591 0.16348 0.17317 0.25158 Eigenvalues --- 0.27053 0.30570 0.36492 0.37260 0.37460 Eigenvalues --- 0.43531 0.56367 0.80682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.59961646D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09079 -0.09817 0.00556 0.00134 0.00048 Iteration 1 RMS(Cart)= 0.00057458 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27417 0.00000 0.00001 -0.00001 0.00000 2.27417 R2 2.57717 -0.00002 0.00000 -0.00004 -0.00004 2.57713 R3 2.86957 0.00000 0.00001 0.00000 0.00001 2.86958 R4 1.82861 -0.00001 -0.00001 -0.00001 -0.00002 1.82859 R5 2.07051 0.00001 0.00001 0.00001 0.00002 2.07053 R6 2.05797 0.00000 0.00000 -0.00001 -0.00001 2.05796 R7 2.07057 -0.00001 0.00001 -0.00003 -0.00002 2.07054 A1 2.09400 0.00001 0.00001 0.00005 0.00006 2.09406 A2 2.17697 -0.00002 0.00002 -0.00008 -0.00006 2.17691 A3 2.01222 0.00000 -0.00003 0.00003 0.00000 2.01222 A4 1.92505 -0.00001 0.00000 -0.00005 -0.00004 1.92500 A5 1.93138 0.00000 -0.00004 0.00000 -0.00004 1.93133 A6 1.90585 0.00000 0.00008 -0.00006 0.00003 1.90588 A7 1.93128 0.00000 -0.00002 0.00005 0.00002 1.93130 A8 1.90631 0.00000 0.00002 -0.00003 -0.00001 1.90631 A9 1.88239 0.00000 -0.00003 0.00002 -0.00001 1.88238 A10 1.90626 0.00000 -0.00001 0.00002 0.00001 1.90627 D1 -3.14139 0.00000 -0.00007 -0.00011 -0.00018 -3.14157 D2 0.00037 -0.00001 -0.00020 -0.00016 -0.00036 0.00001 D3 -2.10006 -0.00001 0.00095 0.00007 0.00102 -2.09904 D4 -0.00116 0.00000 0.00100 0.00000 0.00100 -0.00016 D5 2.09761 0.00000 0.00104 0.00001 0.00105 2.09866 D6 1.04136 0.00001 0.00108 0.00013 0.00122 1.04257 D7 3.14026 0.00001 0.00114 0.00006 0.00119 3.14145 D8 -1.04416 0.00001 0.00117 0.00007 0.00124 -1.04292 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001222 0.001800 YES RMS Displacement 0.000575 0.001200 YES Predicted change in Energy=-1.013009D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2034 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3638 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5185 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9677 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0957 -DE/DX = 0.0 ! ! R6 R(5,7) 1.089 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9771 -DE/DX = 0.0 ! ! A2 A(2,1,5) 124.7312 -DE/DX = 0.0 ! ! A3 A(3,1,5) 115.2917 -DE/DX = 0.0 ! ! A4 A(1,3,4) 110.297 -DE/DX = 0.0 ! ! A5 A(1,5,6) 110.6597 -DE/DX = 0.0 ! ! A6 A(1,5,7) 109.1974 -DE/DX = 0.0 ! ! A7 A(1,5,8) 110.6539 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.2238 -DE/DX = 0.0 ! ! A9 A(6,5,8) 107.8533 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.2207 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -179.9883 -DE/DX = 0.0 ! ! D2 D(5,1,3,4) 0.0214 -DE/DX = 0.0 ! ! D3 D(2,1,5,6) -120.3244 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) -0.0663 -DE/DX = 0.0 ! ! D5 D(2,1,5,8) 120.1844 -DE/DX = 0.0 ! ! D6 D(3,1,5,6) 59.6654 -DE/DX = 0.0 ! ! D7 D(3,1,5,7) 179.9235 -DE/DX = 0.0 ! ! D8 D(3,1,5,8) -59.8258 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091665 0.169622 -0.075041 2 8 0 -0.350067 1.325941 -0.285810 3 8 0 -1.097884 -0.724520 0.143874 4 1 0 -0.734317 -1.608042 0.297402 5 6 0 1.311619 -0.408776 -0.028938 6 1 0 1.432066 -1.191774 -0.785836 7 1 0 2.032658 0.385462 -0.216761 8 1 0 1.513689 -0.855046 0.951144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.203441 0.000000 3 O 1.363778 2.224466 0.000000 4 H 1.926604 3.015964 0.967658 0.000000 5 C 1.518511 2.415870 2.436240 2.393865 0.000000 6 H 2.163419 3.124886 2.735568 2.457620 1.095667 7 H 2.139958 2.562547 3.341020 3.448851 1.089032 8 H 2.163369 3.124156 2.736611 2.459251 1.095696 6 7 8 6 H 0.000000 7 H 1.781076 0.000000 8 H 1.771199 1.781065 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132848 0.138053 0.000048 2 8 0 -0.696072 1.201561 0.000000 3 8 0 -0.857914 -1.017010 -0.000041 4 1 0 -0.267697 -1.783826 0.000199 5 6 0 1.374899 -0.042428 -0.000026 6 1 0 1.697155 -0.602395 -0.884941 7 1 0 1.852698 0.936192 -0.001319 8 1 0 1.697420 -0.600132 0.886257 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9347841 9.5477133 5.2650336 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19614 -19.13424 -10.32298 -10.21146 -1.09893 Alpha occ. eigenvalues -- -1.01822 -0.75781 -0.61592 -0.51637 -0.47087 Alpha occ. eigenvalues -- -0.46294 -0.41902 -0.39803 -0.37643 -0.31608 Alpha occ. eigenvalues -- -0.27213 Alpha virt. eigenvalues -- 0.00956 0.04940 0.11645 0.14932 0.15640 Alpha virt. eigenvalues -- 0.19440 0.30782 0.33262 0.51368 0.52852 Alpha virt. eigenvalues -- 0.56870 0.59042 0.61552 0.67026 0.72522 Alpha virt. eigenvalues -- 0.77254 0.81793 0.84318 0.87694 0.90173 Alpha virt. eigenvalues -- 0.92705 0.97805 1.02643 1.08036 1.09867 Alpha virt. eigenvalues -- 1.29241 1.34273 1.39399 1.40650 1.50729 Alpha virt. eigenvalues -- 1.55776 1.69609 1.71225 1.74840 1.79510 Alpha virt. eigenvalues -- 1.85781 1.87051 2.00846 2.01213 2.04020 Alpha virt. eigenvalues -- 2.04306 2.18583 2.21889 2.28539 2.38444 Alpha virt. eigenvalues -- 2.47012 2.47772 2.56411 2.58854 2.65535 Alpha virt. eigenvalues -- 2.70423 2.77933 2.86769 2.91190 3.01980 Alpha virt. eigenvalues -- 3.13746 3.19248 3.39090 3.41270 3.45993 Alpha virt. eigenvalues -- 3.95031 4.07502 4.21069 4.55341 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19614 -19.13424 -10.32298 -10.21146 -1.09893 1 1 C 1S -0.00001 -0.00001 0.99293 -0.00116 -0.11727 2 2S 0.00030 0.00039 0.04817 -0.00035 0.22746 3 2PX -0.00028 0.00002 -0.00074 -0.00011 -0.08690 4 2PY -0.00030 -0.00012 -0.00022 0.00003 -0.00978 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 3S -0.00178 -0.00306 -0.00737 0.00452 0.05561 7 3PX 0.00207 0.00224 -0.00529 0.00358 0.04810 8 3PY 0.00131 -0.00357 0.00201 0.00024 -0.00586 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00003 -0.00023 -0.00886 -0.00057 -0.00926 11 4YY 0.00000 -0.00079 -0.00814 -0.00021 0.01608 12 4ZZ -0.00001 -0.00005 -0.00955 -0.00019 -0.02047 13 4XY 0.00007 0.00048 -0.00019 0.00001 0.00203 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S -0.00004 0.99270 -0.00012 -0.00003 -0.09825 17 2S 0.00000 0.02553 0.00059 -0.00014 0.21128 18 2PX 0.00005 0.00057 -0.00006 0.00001 0.03764 19 2PY 0.00002 -0.00109 -0.00006 0.00001 -0.08817 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00044 0.01518 -0.00424 0.00043 0.20176 22 3PX -0.00033 0.00088 -0.00026 -0.00042 0.00645 23 3PY -0.00029 -0.00178 0.00236 -0.00039 -0.03764 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00007 -0.00814 0.00039 -0.00009 -0.00552 26 4YY -0.00008 -0.00776 -0.00010 0.00006 0.00684 27 4ZZ 0.00002 -0.00829 0.00048 -0.00018 -0.00375 28 4XY -0.00002 -0.00031 0.00010 0.00001 -0.00515 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.99273 0.00005 -0.00003 -0.00006 -0.16675 32 2S 0.02582 0.00009 0.00027 -0.00030 0.36616 33 2PX 0.00104 0.00004 -0.00013 -0.00005 0.09431 34 2PY -0.00017 -0.00002 -0.00001 -0.00007 0.03466 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 36 3S 0.01292 -0.00045 -0.00089 0.00114 0.35270 37 3PX 0.00029 -0.00048 0.00001 0.00002 0.03807 38 3PY 0.00081 0.00020 -0.00170 0.00072 0.03254 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 40 4XX -0.00811 0.00004 0.00000 -0.00013 0.00079 41 4YY -0.00804 -0.00009 -0.00053 -0.00008 0.00579 42 4ZZ -0.00813 0.00004 0.00032 -0.00028 -0.00827 43 4XY -0.00008 0.00005 -0.00042 0.00007 0.00743 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00030 0.00013 -0.00005 0.00002 0.10654 47 2S -0.00122 -0.00014 0.00003 0.00043 0.00700 48 3PX 0.00006 -0.00011 0.00015 0.00002 -0.00982 49 3PY -0.00021 -0.00004 0.00019 0.00008 0.01560 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 C 1S 0.00002 0.00002 0.00085 0.99292 -0.01779 52 2S 0.00017 0.00010 -0.00029 0.05014 0.03388 53 2PX 0.00003 -0.00001 0.00022 -0.00005 -0.02654 54 2PY 0.00003 -0.00003 -0.00003 -0.00018 -0.00008 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S -0.00115 -0.00105 0.00544 -0.01799 -0.00904 57 3PX 0.00036 0.00066 -0.00292 0.00168 0.00781 58 3PY -0.00051 0.00079 0.00006 -0.00018 -0.00508 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XX -0.00005 0.00000 -0.00048 -0.00917 0.00687 61 4YY -0.00003 0.00001 -0.00027 -0.00897 -0.00127 62 4ZZ 0.00004 0.00003 -0.00024 -0.00895 -0.00131 63 4XY 0.00000 0.00001 0.00004 0.00004 -0.00050 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S -0.00001 0.00005 -0.00020 -0.00009 0.00687 67 2S 0.00006 0.00012 0.00027 0.00263 0.00051 68 3PX -0.00003 0.00002 -0.00004 0.00000 -0.00063 69 3PY 0.00001 -0.00004 0.00005 -0.00011 0.00033 70 3PZ -0.00001 0.00002 0.00006 -0.00019 0.00063 71 7 H 1S 0.00010 0.00000 -0.00013 -0.00006 0.00681 72 2S 0.00014 -0.00039 0.00024 0.00260 0.00071 73 3PX 0.00003 -0.00005 -0.00002 0.00004 -0.00054 74 3PY -0.00002 0.00004 -0.00008 0.00016 -0.00062 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S -0.00001 0.00005 -0.00020 -0.00009 0.00687 77 2S 0.00006 0.00012 0.00027 0.00263 0.00051 78 3PX -0.00003 0.00002 -0.00004 0.00000 -0.00063 79 3PY 0.00001 -0.00004 0.00005 -0.00010 0.00033 80 3PZ 0.00001 -0.00002 -0.00006 0.00019 -0.00063 6 7 8 9 10 O O O O O Eigenvalues -- -1.01822 -0.75781 -0.61592 -0.51637 -0.47087 1 1 C 1S -0.06030 -0.06096 -0.09703 0.08790 -0.00001 2 2S 0.12240 0.12670 0.21799 -0.19903 0.00003 3 2PX -0.04732 0.18206 -0.11339 -0.26580 -0.00005 4 2PY 0.23073 -0.05381 -0.19354 -0.03084 0.00008 5 2PZ 0.00000 0.00000 -0.00002 -0.00003 0.28282 6 3S 0.04337 0.07809 0.17808 -0.15263 0.00007 7 3PX 0.00846 0.03012 0.00703 -0.10814 -0.00001 8 3PY -0.02860 -0.02299 -0.04868 0.02274 0.00003 9 3PZ 0.00000 0.00000 0.00000 -0.00002 0.13602 10 4XX -0.00647 0.01147 0.00172 0.01457 0.00000 11 4YY 0.00138 -0.01185 -0.00988 0.00293 -0.00001 12 4ZZ -0.01084 -0.00440 -0.01110 0.00489 0.00000 13 4XY -0.02843 -0.00053 0.01997 0.00727 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00043 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00174 16 2 O 1S -0.16962 0.04007 0.05941 -0.03401 0.00003 17 2S 0.36733 -0.09285 -0.13286 0.08317 -0.00005 18 2PX 0.07139 0.02897 -0.02839 -0.16345 0.00004 19 2PY -0.11744 0.01550 -0.09211 0.02003 -0.00009 20 2PZ 0.00001 0.00000 -0.00001 -0.00002 0.19778 21 3S 0.34938 -0.08431 -0.17017 0.08228 -0.00015 22 3PX 0.02622 0.01680 -0.01408 -0.09128 0.00001 23 3PY -0.03594 -0.00170 -0.05012 0.02392 -0.00004 24 3PZ 0.00000 0.00000 0.00000 -0.00001 0.10427 25 4XX -0.00417 0.00362 -0.00155 -0.00685 0.00000 26 4YY 0.00205 -0.00162 0.01230 0.00186 0.00001 27 4ZZ -0.00669 -0.00059 -0.00014 0.00300 0.00000 28 4XY -0.00901 -0.00343 -0.00170 0.01155 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00778 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01429 31 3 O 1S 0.12161 0.03773 0.02319 -0.04489 -0.00001 32 2S -0.26840 -0.08554 -0.04942 0.10662 0.00003 33 2PX -0.06988 0.03309 0.00249 -0.20149 -0.00012 34 2PY 0.02733 0.03388 0.45604 0.14456 0.00001 35 2PZ -0.00002 -0.00001 -0.00005 -0.00006 0.23669 36 3S -0.27487 -0.11069 -0.07313 0.15596 0.00004 37 3PX -0.03471 0.01400 -0.00233 -0.11967 -0.00008 38 3PY 0.00591 0.01452 0.20902 0.06066 0.00000 39 3PZ -0.00001 0.00000 -0.00002 -0.00003 0.15019 40 4XX -0.00115 0.00597 0.00043 -0.01651 -0.00001 41 4YY 0.00467 -0.00131 0.00370 0.00404 0.00000 42 4ZZ 0.00549 0.00031 0.00160 0.00435 0.00001 43 4XY 0.00103 0.00451 0.02476 0.00103 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.01474 45 4YZ 0.00000 0.00000 0.00001 0.00000 0.00622 46 4 H 1S -0.09642 -0.02616 -0.22108 -0.10108 -0.00001 47 2S -0.01278 -0.00588 -0.11204 -0.05527 -0.00001 48 3PX 0.00790 0.00433 0.01558 0.00088 0.00000 49 3PY -0.01331 -0.00182 -0.00846 -0.00522 0.00000 50 3PZ 0.00000 0.00000 0.00001 0.00000 0.00807 51 5 C 1S -0.00541 -0.18773 0.03331 -0.04673 0.00000 52 2S 0.01056 0.36246 -0.06276 0.09377 0.00000 53 2PX -0.00777 -0.03800 -0.07335 0.30714 0.00006 54 2PY 0.01303 -0.00495 -0.01205 -0.04811 0.00013 55 2PZ 0.00000 0.00001 0.00001 -0.00002 0.31910 56 3S -0.00269 0.32849 -0.08935 0.11734 0.00001 57 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0.00038 71 7 H 1S -0.00187 0.03074 0.01854 0.08029 0.00000 72 2S -0.00085 0.01393 0.01324 0.04281 0.00000 73 3PX -0.00004 0.00052 0.00017 0.00103 0.00000 74 3PY -0.00021 0.00243 0.00120 0.00124 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00110 76 8 H 1S -0.00174 0.02806 0.00803 0.02506 0.06334 77 2S -0.00076 0.01206 0.00534 0.01558 0.03987 78 3PX -0.00002 0.00025 0.00059 0.00018 0.00052 79 3PY -0.00006 0.00075 0.00017 0.00007 0.00116 80 3PZ -0.00016 0.00186 0.00047 0.00132 0.00039 56 57 58 59 60 56 3S 0.39567 57 3PX 0.00000 0.10064 58 3PY 0.00000 0.00000 0.09807 59 3PZ 0.00000 0.00000 0.00000 0.08051 60 4XX -0.00301 0.00000 0.00000 0.00000 0.00147 61 4YY -0.00497 0.00000 0.00000 0.00000 -0.00006 62 4ZZ -0.00455 0.00000 0.00000 0.00000 -0.00009 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.03199 0.00450 0.01752 0.03915 -0.00106 67 2S 0.00053 0.00546 0.01739 0.03704 -0.00180 68 3PX 0.00022 0.00053 0.00003 0.00011 -0.00001 69 3PY 0.00043 0.00004 0.00026 0.00026 -0.00001 70 3PZ 0.00096 0.00009 0.00033 -0.00003 -0.00006 71 7 H 1S 0.03752 0.01287 0.05053 0.00000 -0.00090 72 2S -0.00141 0.01553 0.03850 0.00000 -0.00130 73 3PX 0.00032 0.00021 0.00025 0.00000 -0.00001 74 3PY 0.00130 0.00027 0.00000 0.00000 -0.00009 75 3PZ 0.00000 0.00000 0.00000 0.00065 0.00000 76 8 H 1S 0.03199 0.00451 0.01739 0.03929 -0.00106 77 2S 0.00056 0.00547 0.01727 0.03717 -0.00180 78 3PX 0.00022 0.00053 0.00003 0.00011 -0.00001 79 3PY 0.00042 0.00004 0.00026 0.00025 -0.00001 80 3PZ 0.00096 0.00009 0.00033 -0.00003 -0.00006 61 62 63 64 65 61 4YY 0.00090 62 4ZZ 0.00006 0.00097 63 4XY 0.00000 0.00000 0.00057 64 4XZ 0.00000 0.00000 0.00000 0.00033 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00092 66 6 H 1S -0.00067 0.00130 0.00029 0.00055 0.00247 67 2S -0.00048 0.00187 0.00007 0.00013 0.00054 68 3PX -0.00002 -0.00001 -0.00001 -0.00001 0.00003 69 3PY 0.00000 -0.00006 0.00000 0.00001 0.00000 70 3PZ -0.00005 0.00002 0.00002 0.00000 0.00002 71 7 H 1S 0.00263 -0.00103 0.00193 0.00000 0.00000 72 2S 0.00284 -0.00187 0.00037 0.00000 0.00000 73 3PX -0.00002 -0.00002 0.00000 0.00000 0.00000 74 3PY 0.00002 -0.00003 0.00006 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00009 76 8 H 1S -0.00067 0.00132 0.00029 0.00056 0.00246 77 2S -0.00050 0.00189 0.00007 0.00013 0.00053 78 3PX -0.00002 -0.00001 -0.00001 -0.00001 0.00003 79 3PY 0.00000 -0.00006 0.00000 0.00001 0.00000 80 3PZ -0.00005 0.00002 0.00002 0.00000 0.00002 66 67 68 69 70 66 6 H 1S 0.21291 67 2S 0.10747 0.14242 68 3PX 0.00000 0.00000 0.00018 69 3PY 0.00000 0.00000 0.00000 0.00022 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 71 7 H 1S -0.00036 -0.00578 0.00000 0.00009 0.00000 72 2S -0.00430 -0.01129 0.00002 0.00026 -0.00005 73 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 74 3PY 0.00005 0.00005 0.00000 0.00000 0.00000 75 3PZ 0.00004 0.00017 0.00000 0.00000 0.00000 76 8 H 1S -0.00036 -0.00603 0.00000 0.00000 0.00010 77 2S -0.00603 -0.01789 0.00000 0.00000 0.00023 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00010 0.00023 0.00000 0.00000 0.00001 71 72 73 74 75 71 7 H 1S 0.21276 72 2S 0.09754 0.12293 73 3PX 0.00000 0.00000 0.00017 74 3PY 0.00000 0.00000 0.00000 0.00042 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 76 8 H 1S -0.00036 -0.00429 0.00000 0.00005 0.00004 77 2S -0.00578 -0.01128 -0.00001 0.00004 0.00017 78 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 79 3PY 0.00009 0.00026 0.00000 0.00000 0.00000 80 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 76 77 78 79 80 76 8 H 1S 0.21289 77 2S 0.10745 0.14233 78 3PX 0.00000 0.00000 0.00018 79 3PY 0.00000 0.00000 0.00000 0.00022 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 Gross orbital populations: 1 1 1 C 1S 1.99199 2 2S 0.72753 3 2PX 0.72634 4 2PY 0.69219 5 2PZ 0.50500 6 3S 0.29785 7 3PX 0.11438 8 3PY 0.02308 9 3PZ 0.27909 10 4XX 0.00881 11 4YY 0.02090 12 4ZZ -0.02992 13 4XY 0.04186 14 4XZ 0.00780 15 4YZ 0.02438 16 2 O 1S 1.99251 17 2S 0.90831 18 2PX 1.08132 19 2PY 0.96155 20 2PZ 0.83427 21 3S 1.02118 22 3PX 0.59859 23 3PY 0.48139 24 3PZ 0.54954 25 4XX -0.01111 26 4YY -0.00262 27 4ZZ -0.00841 28 4XY 0.00796 29 4XZ 0.00260 30 4YZ 0.00853 31 3 O 1S 1.99242 32 2S 0.90572 33 2PX 1.00647 34 2PY 0.83310 35 2PZ 1.08330 36 3S 0.95586 37 3PX 0.58338 38 3PY 0.38734 39 3PZ 0.71771 40 4XX -0.00945 41 4YY 0.00567 42 4ZZ -0.01055 43 4XY 0.01210 44 4XZ 0.00370 45 4YZ 0.00180 46 4 H 1S 0.49555 47 2S 0.14729 48 3PX 0.01282 49 3PY 0.01634 50 3PZ 0.00977 51 5 C 1S 1.99195 52 2S 0.68511 53 2PX 0.69055 54 2PY 0.73454 55 2PZ 0.71468 56 3S 0.63873 57 3PX 0.27310 58 3PY 0.36794 59 3PZ 0.33546 60 4XX -0.00459 61 4YY -0.00971 62 4ZZ -0.00936 63 4XY 0.00526 64 4XZ 0.00315 65 4YZ 0.00700 66 6 H 1S 0.52400 67 2S 0.32717 68 3PX 0.00282 69 3PY 0.00358 70 3PZ 0.00577 71 7 H 1S 0.52459 72 2S 0.30597 73 3PX 0.00285 74 3PY 0.00674 75 3PZ 0.00223 76 8 H 1S 0.52397 77 2S 0.32710 78 3PX 0.00282 79 3PY 0.00357 80 3PZ 0.00578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323336 0.620190 0.247016 -0.017509 0.322134 -0.022601 2 O 0.620190 7.956332 -0.077690 0.005174 -0.085425 0.001121 3 O 0.247016 -0.077690 8.125089 0.272444 -0.106520 0.002251 4 H -0.017509 0.005174 0.272444 0.418820 0.002767 0.000070 5 C 0.322134 -0.085425 -0.106520 0.002767 5.203041 0.362221 6 H -0.022601 0.001121 0.002251 0.000070 0.362221 0.571033 7 H -0.018701 0.004780 0.003730 -0.000068 0.363336 -0.021100 8 H -0.022590 0.001113 0.002244 0.000070 0.362266 -0.029651 7 8 1 C -0.018701 -0.022590 2 O 0.004780 0.001113 3 O 0.003730 0.002244 4 H -0.000068 0.000070 5 C 0.363336 0.362266 6 H -0.021100 -0.029651 7 H 0.531495 -0.021083 8 H -0.021083 0.570878 Mulliken charges: 1 1 C 0.568725 2 O -0.425595 3 O -0.468564 4 H 0.318233 5 C -0.423820 6 H 0.136655 7 H 0.157612 8 H 0.136753 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.568725 2 O -0.425595 3 O -0.150331 5 C 0.007201 Electronic spatial extent (au): = 254.8433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1483 Y= -2.9126 Z= 0.0007 Tot= 4.2889 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.8305 YY= -22.5253 ZZ= -22.7024 XY= 0.4589 XZ= 0.0002 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4778 YY= 0.8274 ZZ= 0.6504 XY= 0.4589 XZ= 0.0002 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1225 YYY= -12.7534 ZZZ= 0.0029 XYY= 1.8200 XXY= 0.8807 XXZ= 0.0005 XZZ= -1.0264 YZZ= -0.5607 YYZ= -0.0008 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -161.2231 YYYY= -102.5030 ZZZZ= -25.4801 XXXY= 1.1233 XXXZ= 0.0012 YYYX= 4.7305 YYYZ= -0.0025 ZZZX= 0.0053 ZZZY= -0.0011 XXYY= -46.9890 XXZZ= -29.8463 YYZZ= -23.5397 XXYZ= -0.0021 YYXZ= -0.0047 ZZXY= -1.2688 N-N= 1.205255110424D+02 E-N=-7.779697728962D+02 KE= 2.270797980721D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.196142 29.026894 2 O -19.134239 29.027051 3 O -10.322980 15.887130 4 O -10.211464 15.881652 5 O -1.098929 2.516235 6 O -1.018217 2.786207 7 O -0.757811 1.481154 8 O -0.615921 2.053208 9 O -0.516369 1.615176 10 O -0.470865 1.219122 11 O -0.462937 1.742228 12 O -0.419019 1.900059 13 O -0.398027 1.560998 14 O -0.376431 2.101775 15 O -0.316076 2.351971 16 O -0.272126 2.389038 17 V 0.009563 2.069584 18 V 0.049398 1.192320 19 V 0.116449 1.114320 20 V 0.149320 1.023157 21 V 0.156395 1.087904 22 V 0.194398 2.233243 23 V 0.307821 2.118625 24 V 0.332618 1.840371 25 V 0.513683 1.836131 26 V 0.528518 2.312429 27 V 0.568701 2.273584 28 V 0.590417 1.885940 29 V 0.615522 1.877036 30 V 0.670261 3.249302 31 V 0.725215 2.428451 32 V 0.772540 2.645855 33 V 0.817928 2.458507 34 V 0.843181 2.409689 35 V 0.876936 2.657235 36 V 0.901733 2.571726 37 V 0.927047 3.464550 38 V 0.978051 2.912965 39 V 1.026426 3.369394 40 V 1.080361 3.052637 41 V 1.098673 2.336613 42 V 1.292409 2.404577 43 V 1.342731 2.567684 44 V 1.393994 2.733702 45 V 1.406504 2.600263 46 V 1.507289 2.768325 47 V 1.557756 2.581299 48 V 1.696086 3.080022 49 V 1.712245 2.799781 50 V 1.748398 3.097080 51 V 1.795102 3.116702 52 V 1.857807 3.155107 53 V 1.870512 2.966042 54 V 2.008459 2.849426 55 V 2.012129 3.295738 56 V 2.040205 3.174782 57 V 2.043065 3.419622 58 V 2.185832 3.346147 59 V 2.218891 3.325949 60 V 2.285390 3.729446 61 V 2.384438 3.935083 62 V 2.470124 3.674536 63 V 2.477721 3.535622 64 V 2.564107 3.741614 65 V 2.588539 4.169886 66 V 2.655349 3.678154 67 V 2.704228 4.303163 68 V 2.779335 3.918003 69 V 2.867689 3.953165 70 V 2.911902 4.738271 71 V 3.019803 4.606318 72 V 3.137460 4.937362 73 V 3.192482 4.903138 74 V 3.390902 5.063560 75 V 3.412704 5.347288 76 V 3.459925 5.905661 77 V 3.950308 9.889030 78 V 4.075020 10.369256 79 V 4.210690 10.565673 80 V 4.553409 10.231064 Total kinetic energy from orbitals= 2.270797980721D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 19604 in NPA, 25919 in NBO ( 268435056 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99949 -10.21075 2 C 1 S Val( 2S) 0.78894 -0.17614 3 C 1 S Ryd( 3S) 0.00531 1.34941 4 C 1 S Ryd( 4S) 0.00035 3.26487 5 C 1 px Val( 2p) 0.87804 -0.03561 6 C 1 px Ryd( 3p) 0.01193 0.71921 7 C 1 py Val( 2p) 0.69803 0.01183 8 C 1 py Ryd( 3p) 0.01444 0.65697 9 C 1 pz Val( 2p) 0.77167 -0.12761 10 C 1 pz Ryd( 3p) 0.00199 0.56760 11 C 1 dxy Ryd( 3d) 0.00305 2.51564 12 C 1 dxz Ryd( 3d) 0.00080 1.97958 13 C 1 dyz Ryd( 3d) 0.00260 2.19886 14 C 1 dx2y2 Ryd( 3d) 0.00314 2.61321 15 C 1 dz2 Ryd( 3d) 0.00046 2.33121 16 O 2 S Cor( 1S) 1.99978 -18.86512 17 O 2 S Val( 2S) 1.69957 -0.88659 18 O 2 S Ryd( 3S) 0.00112 1.78260 19 O 2 S Ryd( 4S) 0.00009 3.52724 20 O 2 px Val( 2p) 1.78810 -0.25952 21 O 2 px Ryd( 3p) 0.00143 1.18143 22 O 2 py Val( 2p) 1.64393 -0.29224 23 O 2 py Ryd( 3p) 0.00085 1.24436 24 O 2 pz Val( 2p) 1.41198 -0.23633 25 O 2 pz Ryd( 3p) 0.00061 1.01633 26 O 2 dxy Ryd( 3d) 0.00501 2.24816 27 O 2 dxz Ryd( 3d) 0.00129 1.82194 28 O 2 dyz Ryd( 3d) 0.00384 1.85770 29 O 2 dx2y2 Ryd( 3d) 0.00534 2.12243 30 O 2 dz2 Ryd( 3d) 0.00153 2.01274 31 O 3 S Cor( 1S) 1.99978 -19.00332 32 O 3 S Val( 2S) 1.68849 -0.91949 33 O 3 S Ryd( 3S) 0.00169 1.54631 34 O 3 S Ryd( 4S) 0.00005 3.71258 35 O 3 px Val( 2p) 1.74515 -0.34158 36 O 3 px Ryd( 3p) 0.00103 1.11692 37 O 3 py Val( 2p) 1.43772 -0.31899 38 O 3 py Ryd( 3p) 0.00186 1.16733 39 O 3 pz Val( 2p) 1.82719 -0.32850 40 O 3 pz Ryd( 3p) 0.00091 0.94256 41 O 3 dxy Ryd( 3d) 0.00148 2.78936 42 O 3 dxz Ryd( 3d) 0.00242 1.88065 43 O 3 dyz Ryd( 3d) 0.00013 1.97204 44 O 3 dx2y2 Ryd( 3d) 0.00144 2.28562 45 O 3 dz2 Ryd( 3d) 0.00081 2.31347 46 H 4 S Val( 1S) 0.50373 0.10660 47 H 4 S Ryd( 2S) 0.00092 0.59892 48 H 4 px Ryd( 2p) 0.00088 2.64933 49 H 4 py Ryd( 2p) 0.00090 2.79050 50 H 4 pz Ryd( 2p) 0.00096 2.24909 51 C 5 S Cor( 1S) 1.99935 -10.08438 52 C 5 S Val( 2S) 1.14822 -0.30718 53 C 5 S Ryd( 3S) 0.00023 1.24300 54 C 5 S Ryd( 4S) 0.00001 4.30924 55 C 5 px Val( 2p) 1.12930 -0.12599 56 C 5 px Ryd( 3p) 0.00103 0.53448 57 C 5 py Val( 2p) 1.28125 -0.11894 58 C 5 py Ryd( 3p) 0.00134 0.63879 59 C 5 pz Val( 2p) 1.25208 -0.11880 60 C 5 pz Ryd( 3p) 0.00005 0.60751 61 C 5 dxy Ryd( 3d) 0.00042 2.34524 62 C 5 dxz Ryd( 3d) 0.00020 2.07587 63 C 5 dyz Ryd( 3d) 0.00075 2.38754 64 C 5 dx2y2 Ryd( 3d) 0.00078 2.31634 65 C 5 dz2 Ryd( 3d) 0.00054 2.35134 66 H 6 S Val( 1S) 0.74574 0.05087 67 H 6 S Ryd( 2S) 0.00091 0.62168 68 H 6 px Ryd( 2p) 0.00013 2.33239 69 H 6 py Ryd( 2p) 0.00013 2.49946 70 H 6 pz Ryd( 2p) 0.00027 2.74976 71 H 7 S Val( 1S) 0.72623 0.08498 72 H 7 S Ryd( 2S) 0.00124 0.62081 73 H 7 px Ryd( 2p) 0.00011 2.45625 74 H 7 py Ryd( 2p) 0.00030 2.87415 75 H 7 pz Ryd( 2p) 0.00006 2.30329 76 H 8 S Val( 1S) 0.74567 0.05088 77 H 8 S Ryd( 2S) 0.00091 0.62168 78 H 8 px Ryd( 2p) 0.00013 2.33239 79 H 8 py Ryd( 2p) 0.00013 2.49817 80 H 8 pz Ryd( 2p) 0.00027 2.75095 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.81977 1.99949 3.13668 0.04406 5.18023 O 2 -0.56447 1.99978 6.54358 0.02111 8.56447 O 3 -0.71015 1.99978 6.69855 0.01182 8.71015 H 4 0.49261 0.00000 0.50373 0.00366 0.50739 C 5 -0.81555 1.99935 4.81085 0.00536 6.81555 H 6 0.25283 0.00000 0.74574 0.00144 0.74717 H 7 0.27207 0.00000 0.72623 0.00171 0.72793 H 8 0.25290 0.00000 0.74567 0.00144 0.74710 ======================================================================= * Total * 0.00000 7.99840 23.91102 0.09058 32.00000 Natural Population -------------------------------------------------------- Core 7.99840 ( 99.9800% of 8) Valence 23.91102 ( 99.6293% of 24) Natural Minimal Basis 31.90942 ( 99.7169% of 32) Natural Rydberg Basis 0.09058 ( 0.2831% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.79)2p( 2.35)3S( 0.01)3p( 0.03)3d( 0.01) O 2 [core]2S( 1.70)2p( 4.84)3d( 0.02) O 3 [core]2S( 1.69)2p( 5.01)3d( 0.01) H 4 1S( 0.50) C 5 [core]2S( 1.15)2p( 3.66) H 6 1S( 0.75) H 7 1S( 0.73) H 8 1S( 0.75) 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 31.25758 0.74242 4 9 0 3 3 2 0.16 2(2) 1.90 30.34397 1.65603 4 10 0 2 2 2 1.02 3(3) 1.90 30.85173 1.14827 4 9 0 3 3 2 0.16 4(4) 1.90 30.34397 1.65603 4 10 0 2 2 2 1.02 5(5) 1.90 30.85173 1.14827 4 9 0 3 3 2 0.16 6(6) 1.90 30.34397 1.65603 4 10 0 2 2 2 1.02 7(7) 1.90 30.85173 1.14827 4 9 0 3 3 2 0.16 8(8) 1.90 30.34397 1.65603 4 10 0 2 2 2 1.02 9(9) 1.90 30.85173 1.14827 4 9 0 3 3 2 0.16 10(1) 1.80 31.53226 0.46774 4 8 0 4 0 2 0.16 11(2) 1.80 31.53226 0.46774 4 8 0 4 0 2 0.16 12(1) 1.70 31.53226 0.46774 4 8 0 4 0 2 0.16 13(2) 1.70 31.53226 0.46774 4 8 0 4 0 2 0.16 14(1) 1.60 31.53226 0.46774 4 8 0 4 0 2 0.16 15(2) 1.60 31.53226 0.46774 4 8 0 4 0 2 0.16 16(1) 1.50 31.53226 0.46774 4 8 0 4 0 2 0.16 17(2) 1.50 30.35391 1.64609 4 8 0 4 1 4 0.80 18(3) 1.50 31.53226 0.46774 4 8 0 4 0 2 0.16 19(1) 1.80 31.53226 0.46774 4 8 0 4 0 2 0.16 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99840 ( 99.980% of 8) Valence Lewis 23.53386 ( 98.058% of 24) ================== ============================ Total Lewis 31.53226 ( 98.538% of 32) ----------------------------------------------------- Valence non-Lewis 0.41475 ( 1.296% of 32) Rydberg non-Lewis 0.05299 ( 0.166% of 32) ================== ============================ Total non-Lewis 0.46774 ( 1.462% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99626) BD ( 1) C 1 - O 2 ( 33.98%) 0.5829* C 1 s( 33.86%)p 1.95( 66.02%)d 0.00( 0.11%) -0.0002 0.5806 -0.0389 -0.0039 -0.4001 -0.0359 0.7048 0.0466 0.0000 0.0000 -0.0280 0.0000 0.0000 -0.0148 -0.0110 ( 66.02%) 0.8125* O 2 s( 42.43%)p 1.35( 57.16%)d 0.01( 0.41%) 0.0000 0.6512 -0.0171 -0.0006 0.3473 -0.0053 -0.6714 0.0108 0.0000 0.0000 -0.0461 0.0000 0.0000 -0.0330 -0.0296 2. (1.99092) BD ( 2) C 1 - O 2 ( 32.02%) 0.5659* C 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0386 0.0000 -0.0195 0.0383 0.0000 0.0000 ( 67.98%) 0.8245* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9982 -0.0091 0.0000 0.0289 -0.0520 0.0000 0.0000 3. (1.99646) BD ( 1) C 1 - O 3 ( 31.03%) 0.5571* C 1 s( 26.98%)p 2.70( 72.75%)d 0.01( 0.27%) -0.0001 0.5192 -0.0109 -0.0085 -0.4821 -0.0427 -0.7020 -0.0208 0.0000 0.0000 0.0412 0.0000 0.0000 -0.0236 -0.0219 ( 68.97%) 0.8305* O 3 s( 33.81%)p 1.96( 66.11%)d 0.00( 0.07%) 0.0000 0.5815 0.0019 -0.0013 0.4412 -0.0026 0.6829 0.0062 0.0001 0.0000 0.0223 0.0000 0.0000 0.0047 -0.0144 4. (1.99520) BD ( 1) C 1 - C 5 ( 47.76%) 0.6911* C 1 s( 39.11%)p 1.56( 60.83%)d 0.00( 0.06%) 0.0000 -0.6244 -0.0331 -0.0059 -0.7763 0.0040 0.0734 -0.0182 0.0000 0.0000 0.0109 0.0000 0.0000 -0.0217 0.0047 ( 52.24%) 0.7227* C 5 s( 25.96%)p 2.85( 73.98%)d 0.00( 0.06%) -0.0001 -0.5095 0.0014 -0.0016 0.8553 0.0047 -0.0912 -0.0010 0.0000 0.0000 0.0028 0.0000 0.0000 -0.0211 0.0108 5. (1.98676) BD ( 1) O 3 - H 4 ( 74.93%) 0.8656* O 3 s( 21.82%)p 3.58( 78.10%)d 0.00( 0.07%) -0.0002 0.4668 -0.0163 0.0036 0.5059 -0.0092 -0.7238 -0.0334 0.0003 0.0000 -0.0198 0.0000 0.0000 0.0102 -0.0154 ( 25.07%) 0.5007* H 4 s( 99.78%)p 0.00( 0.22%) 0.9989 -0.0039 -0.0257 0.0386 0.0000 6. (1.97789) BD ( 1) C 5 - H 6 ( 62.47%) 0.7904* C 5 s( 24.19%)p 3.13( 75.76%)d 0.00( 0.05%) -0.0001 0.4919 0.0009 -0.0005 0.2452 0.0146 -0.4453 0.0064 -0.7063 -0.0009 -0.0048 -0.0052 0.0171 -0.0046 0.0104 ( 37.53%) 0.6126* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0086 0.0095 0.0175 7. (1.98657) BD ( 1) C 5 - H 7 ( 63.61%) 0.7975* C 5 s( 25.63%)p 2.90( 74.33%)d 0.00( 0.04%) -0.0001 0.5063 -0.0025 -0.0003 0.3837 0.0046 0.7720 -0.0082 -0.0010 0.0000 0.0128 0.0000 0.0000 -0.0117 -0.0100 ( 36.39%) 0.6033* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0010 -0.0090 -0.0194 0.0000 8. (1.97786) BD ( 1) C 5 - H 8 ( 62.47%) 0.7904* C 5 s( 24.19%)p 3.13( 75.76%)d 0.00( 0.05%) -0.0001 0.4918 0.0009 -0.0005 0.2454 0.0146 -0.4435 0.0064 0.7074 0.0008 -0.0048 0.0052 -0.0171 -0.0046 0.0104 ( 37.53%) 0.6126* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0086 0.0095 -0.0175 9. (1.99949) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99978) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99978) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99935) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.97741) LP ( 1) O 2 s( 57.50%)p 0.74( 42.44%)d 0.00( 0.05%) -0.0005 0.7582 0.0095 0.0001 -0.3221 0.0009 0.5663 0.0015 0.0000 0.0000 0.0165 0.0000 0.0000 0.0102 0.0129 14. (1.84213) LP ( 2) O 2 s( 0.04%)p99.99( 99.68%)d 7.11( 0.28%) -0.0001 0.0197 -0.0010 -0.0003 0.8789 0.0079 0.4736 0.0051 0.0000 0.0000 -0.0288 0.0000 0.0000 0.0440 -0.0010 15. (1.97652) LP ( 1) O 3 s( 44.37%)p 1.25( 55.57%)d 0.00( 0.07%) -0.0001 0.6661 0.0044 -0.0014 -0.7401 0.0070 -0.0885 0.0021 0.0000 0.0000 -0.0036 0.0000 0.0000 -0.0238 0.0087 16. (1.82988) LP ( 2) O 3 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.9993 0.0114 0.0000 -0.0363 -0.0049 0.0000 0.0000 17. (0.01751) RY*( 1) C 1 s( 18.38%)p 4.43( 81.50%)d 0.01( 0.12%) 0.0000 0.0472 0.4219 -0.0599 -0.0324 0.5388 0.0405 -0.7225 0.0000 0.0000 -0.0026 0.0000 0.0000 0.0083 -0.0341 18. (0.01155) RY*( 2) C 1 s( 1.15%)p65.83( 75.48%)d20.39( 23.38%) 0.0000 0.0192 0.1034 0.0200 -0.0483 0.6631 -0.0419 0.5576 0.0000 0.0000 -0.2654 0.0000 0.0000 0.4013 0.0479 19. (0.00301) RY*( 3) C 1 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0324 -0.0848 0.0000 -0.1187 -0.9888 0.0003 0.0000 20. (0.00228) RY*( 4) C 1 s( 1.50%)p14.30( 21.44%)d51.38( 77.06%) 0.0000 -0.0033 -0.0551 0.1093 -0.0168 -0.3519 -0.0222 -0.2997 0.0000 -0.0002 -0.6901 0.0000 0.0002 0.5361 0.0831 21. (0.00162) RY*( 5) C 1 s( 16.01%)p 0.38( 6.01%)d 4.87( 77.98%) 0.0000 -0.0039 0.3688 0.1553 -0.0227 -0.2392 0.0336 0.0345 0.0000 -0.0006 0.5983 -0.0002 0.0003 0.6474 -0.0514 22. (0.00144) RY*( 6) C 1 s( 0.00%)p 1.00( 65.78%)d 0.52( 34.22%) 0.0000 0.0000 0.0004 0.0002 0.0000 -0.0003 0.0000 0.0000 0.0477 0.8096 0.0002 0.5689 -0.1362 0.0004 0.0001 23. (0.00032) RY*( 7) C 1 s( 72.77%)p 0.08( 5.54%)d 0.30( 21.68%) 0.0000 -0.0035 0.6077 0.5987 -0.0247 -0.1499 -0.0056 0.1798 0.0000 -0.0003 -0.2003 0.0000 0.0000 -0.3520 0.2298 24. (0.00009) RY*( 8) C 1 s( 83.27%)p 0.12( 10.28%)d 0.08( 6.46%) 25. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 33.58%)d 1.98( 66.42%) 26. (0.00001) RY*(10) C 1 s( 6.97%)p 0.02( 0.15%)d13.32( 92.88%) 27. (0.00174) RY*( 1) O 2 s( 0.19%)p99.99( 98.72%)d 5.76( 1.09%) 0.0000 -0.0036 -0.0158 0.0405 -0.0139 0.8347 -0.0034 0.5387 0.0000 0.0000 -0.0950 0.0000 0.0000 0.0427 -0.0094 28. (0.00073) RY*( 2) O 2 s( 76.64%)p 0.28( 21.21%)d 0.03( 2.15%) 0.0000 0.0078 0.8753 0.0117 0.0075 0.2539 -0.0216 -0.3836 0.0000 0.0011 -0.0742 0.0002 0.0000 0.0509 0.1157 29. (0.00063) RY*( 3) O 2 s( 0.00%)p 1.00( 95.32%)d 0.05( 4.68%) 0.0000 0.0000 0.0009 -0.0001 0.0000 0.0004 0.0000 -0.0005 -0.0027 -0.9763 0.0000 -0.2163 -0.0023 0.0001 0.0001 30. (0.00022) RY*( 4) O 2 s( 28.53%)p 0.04( 1.18%)d 2.46( 70.28%) 0.0000 -0.0202 0.0623 0.5301 -0.0159 -0.0870 0.0498 0.0389 0.0000 -0.0002 -0.5485 0.0000 -0.0001 -0.5588 -0.2996 31. (0.00010) RY*( 5) O 2 s( 36.20%)p 1.60( 57.84%)d 0.16( 5.96%) 0.0000 0.0087 -0.4062 0.4438 -0.0037 0.3882 -0.0108 -0.6539 0.0000 0.0000 0.0681 0.0000 0.0000 0.2290 -0.0507 32. (0.00003) RY*( 6) O 2 s( 4.97%)p 0.23( 1.12%)d18.88( 93.90%) 33. (0.00001) RY*( 7) O 2 s( 0.00%)p 1.00( 4.76%)d19.99( 95.24%) 34. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 35. (0.00000) RY*( 9) O 2 s( 50.35%)p 0.40( 19.99%)d 0.59( 29.66%) 36. (0.00000) RY*(10) O 2 s( 3.14%)p 0.21( 0.66%)d30.67( 96.21%) 37. (0.00159) RY*( 1) O 3 s( 77.14%)p 0.22( 16.74%)d 0.08( 6.13%) 0.0000 0.0017 0.8738 0.0882 0.0009 -0.3932 -0.0130 -0.1123 0.0000 0.0000 0.2400 0.0000 0.0001 0.0608 -0.0022 38. (0.00079) RY*( 2) O 3 s( 7.87%)p 9.83( 77.30%)d 1.89( 14.84%) 0.0000 0.0015 0.2671 -0.0854 -0.0014 0.8226 -0.0029 -0.3103 0.0000 -0.0039 0.1744 0.0001 -0.0014 0.3430 0.0181 39. (0.00076) RY*( 3) O 3 s( 0.00%)p 1.00( 88.84%)d 0.13( 11.16%) 0.0000 0.0000 0.0011 -0.0004 0.0000 0.0034 0.0000 -0.0012 0.0100 0.9425 0.0007 -0.0243 0.3331 0.0015 0.0001 40. (0.00005) RY*( 4) O 3 s( 2.28%)p37.72( 85.82%)d 5.23( 11.90%) 41. (0.00003) RY*( 5) O 3 s( 0.44%)p24.07( 10.56%)d99.99( 89.00%) 42. (0.00001) RY*( 6) O 3 s( 13.79%)p 0.60( 8.21%)d 5.65( 77.99%) 43. (0.00001) RY*( 7) O 3 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 44. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 11.11%)d 8.00( 88.89%) 45. (0.00000) RY*( 9) O 3 s( 98.48%)p 0.01( 1.27%)d 0.00( 0.25%) 46. (0.00000) RY*(10) O 3 s( 0.01%)p 1.00( 0.31%)d99.99( 99.68%) 47. (0.00096) RY*( 1) H 4 s( 96.27%)p 0.04( 3.73%) 0.0123 0.9811 0.0477 -0.1871 0.0000 48. (0.00096) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0002 1.0000 49. (0.00068) RY*( 3) H 4 s( 0.25%)p99.99( 99.75%) 0.0039 0.0501 0.8727 0.4857 0.0002 50. (0.00001) RY*( 4) H 4 s( 3.69%)p26.11( 96.31%) 51. (0.00117) RY*( 1) C 5 s( 1.81%)p54.00( 97.90%)d 0.16( 0.28%) 0.0000 -0.0038 0.1337 -0.0152 0.0005 0.0904 0.0130 0.9852 0.0000 0.0000 -0.0374 0.0001 -0.0003 0.0143 -0.0351 52. (0.00070) RY*( 2) C 5 s( 25.50%)p 2.54( 64.87%)d 0.38( 9.63%) 0.0000 -0.0105 0.5042 -0.0260 -0.0111 0.7947 0.0040 -0.1304 0.0000 0.0003 0.3042 -0.0002 -0.0001 0.0578 0.0203 53. (0.00021) RY*( 3) C 5 s( 0.00%)p 1.00( 22.13%)d 3.52( 77.87%) 0.0000 0.0000 0.0002 -0.0001 0.0000 -0.0002 0.0000 0.0001 0.0135 0.4703 -0.0005 -0.8162 0.3353 0.0000 -0.0005 54. (0.00011) RY*( 4) C 5 s( 2.50%)p 6.47( 16.15%)d32.58( 81.35%) 0.0000 0.0052 0.1008 0.1216 0.0056 -0.3980 -0.0166 0.0531 0.0000 -0.0001 0.8852 -0.0005 -0.0002 0.1443 -0.0953 55. (0.00004) RY*( 5) C 5 s( 67.07%)p 0.22( 14.97%)d 0.27( 17.96%) 56. (0.00004) RY*( 6) C 5 s( 7.70%)p 0.10( 0.80%)d11.88( 91.50%) 57. (0.00002) RY*( 7) C 5 s( 0.00%)p 1.00( 26.35%)d 2.79( 73.65%) 58. (0.00000) RY*( 8) C 5 s( 87.18%)p 0.05( 4.42%)d 0.10( 8.39%) 59. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 51.58%)d 0.94( 48.42%) 60. (0.00000) RY*(10) C 5 s( 8.25%)p 0.12( 0.99%)d11.00( 90.76%) 61. (0.00091) RY*( 1) H 6 s( 99.53%)p 0.00( 0.47%) -0.0006 0.9977 -0.0477 0.0249 -0.0421 62. (0.00009) RY*( 2) H 6 s( 0.46%)p99.99( 99.54%) 63. (0.00008) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 64. (0.00000) RY*( 4) H 6 s( 0.05%)p99.99( 99.95%) 65. (0.00124) RY*( 1) H 7 s( 99.77%)p 0.00( 0.23%) -0.0007 0.9989 -0.0347 0.0326 -0.0002 66. (0.00007) RY*( 2) H 7 s( 0.22%)p99.99( 99.78%) 67. (0.00006) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 68. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 69. (0.00091) RY*( 1) H 8 s( 99.53%)p 0.00( 0.47%) -0.0006 0.9976 -0.0481 0.0251 0.0420 70. (0.00009) RY*( 2) H 8 s( 0.47%)p99.99( 99.53%) 71. (0.00008) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 72. (0.00000) RY*( 4) H 8 s( 0.05%)p99.99( 99.95%) 73. (0.01963) BD*( 1) C 1 - O 2 ( 66.02%) 0.8125* C 1 s( 33.86%)p 1.95( 66.02%)d 0.00( 0.11%) -0.0002 0.5806 -0.0389 -0.0039 -0.4001 -0.0359 0.7048 0.0466 0.0000 0.0000 -0.0280 0.0000 0.0000 -0.0148 -0.0110 ( 33.98%) -0.5829* O 2 s( 42.43%)p 1.35( 57.16%)d 0.01( 0.41%) 0.0000 0.6512 -0.0171 -0.0006 0.3473 -0.0053 -0.6714 0.0108 0.0000 0.0000 -0.0461 0.0000 0.0000 -0.0330 -0.0296 74. (0.19878) BD*( 2) C 1 - O 2 ( 67.98%) 0.8245* C 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0386 0.0000 -0.0195 0.0383 0.0000 0.0000 ( 32.02%) -0.5659* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9982 -0.0091 0.0000 0.0289 -0.0520 0.0000 0.0000 75. (0.10645) BD*( 1) C 1 - O 3 ( 68.97%) 0.8305* C 1 s( 26.98%)p 2.70( 72.75%)d 0.01( 0.27%) -0.0001 0.5192 -0.0109 -0.0085 -0.4821 -0.0427 -0.7020 -0.0208 0.0000 0.0000 0.0412 0.0000 0.0000 -0.0236 -0.0219 ( 31.03%) -0.5571* O 3 s( 33.81%)p 1.96( 66.11%)d 0.00( 0.07%) 0.0000 0.5815 0.0019 -0.0013 0.4412 -0.0026 0.6829 0.0062 0.0001 0.0000 0.0223 0.0000 0.0000 0.0047 -0.0144 76. (0.06325) BD*( 1) C 1 - C 5 ( 52.24%) 0.7227* C 1 s( 39.11%)p 1.56( 60.83%)d 0.00( 0.06%) 0.0000 -0.6244 -0.0331 -0.0059 -0.7763 0.0040 0.0734 -0.0182 0.0000 0.0000 0.0109 0.0000 0.0000 -0.0217 0.0047 ( 47.76%) -0.6911* C 5 s( 25.96%)p 2.85( 73.98%)d 0.00( 0.06%) -0.0001 -0.5095 0.0014 -0.0016 0.8553 0.0047 -0.0912 -0.0010 0.0000 0.0000 0.0028 0.0000 0.0000 -0.0211 0.0108 77. (0.00882) BD*( 1) O 3 - H 4 ( 25.07%) 0.5007* O 3 s( 21.82%)p 3.58( 78.10%)d 0.00( 0.07%) 0.0002 -0.4668 0.0163 -0.0036 -0.5059 0.0092 0.7238 0.0334 -0.0003 0.0000 0.0198 0.0000 0.0000 -0.0102 0.0154 ( 74.93%) -0.8656* H 4 s( 99.78%)p 0.00( 0.22%) -0.9989 0.0039 0.0257 -0.0386 0.0000 78. (0.00609) BD*( 1) C 5 - H 6 ( 37.53%) 0.6126* C 5 s( 24.19%)p 3.13( 75.76%)d 0.00( 0.05%) 0.0001 -0.4919 -0.0009 0.0005 -0.2452 -0.0146 0.4453 -0.0064 0.7063 0.0009 0.0048 0.0052 -0.0171 0.0046 -0.0104 ( 62.47%) -0.7904* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0086 -0.0095 -0.0175 79. (0.00567) BD*( 1) C 5 - H 7 ( 36.39%) 0.6033* C 5 s( 25.63%)p 2.90( 74.33%)d 0.00( 0.04%) 0.0001 -0.5063 0.0025 0.0003 -0.3837 -0.0046 -0.7720 0.0082 0.0010 0.0000 -0.0128 0.0000 0.0000 0.0117 0.0100 ( 63.61%) -0.7975* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0010 0.0090 0.0194 0.0000 80. (0.00608) BD*( 1) C 5 - H 8 ( 37.53%) 0.6126* C 5 s( 24.19%)p 3.13( 75.76%)d 0.00( 0.05%) 0.0001 -0.4918 -0.0009 0.0005 -0.2454 -0.0146 0.4435 -0.0064 -0.7074 -0.0008 0.0048 -0.0052 0.0171 0.0046 -0.0104 ( 62.47%) -0.7904* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0086 -0.0095 0.0175 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) C 1 - O 2 90.0 117.9 90.0 120.1 2.2 -- -- -- 2. BD ( 2) C 1 - O 2 90.0 117.9 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - O 3 90.0 237.9 90.0 234.0 3.9 -- -- -- 4. BD ( 1) C 1 - C 5 90.0 353.2 90.0 355.9 2.7 -- -- -- 5. BD ( 1) O 3 - H 4 90.0 307.6 90.0 303.3 4.3 -- -- -- 13. LP ( 1) O 2 -- -- 90.0 119.5 -- -- -- -- 14. LP ( 2) O 2 -- -- 90.0 28.4 -- -- -- -- 15. LP ( 1) O 3 -- -- 90.0 186.7 -- -- -- -- 16. LP ( 2) O 3 -- -- 180.0 0.0 -- -- -- -- 74. BD*( 2) C 1 - O 2 90.0 117.9 0.0 0.0 90.0 0.0 0.0 90.0 75. BD*( 1) C 1 - O 3 90.0 237.9 90.0 234.0 3.9 -- -- -- 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) C 1 - O 2 / 17. RY*( 1) C 1 1.49 1.84 0.047 1. BD ( 1) C 1 - O 2 / 76. BD*( 1) C 1 - C 5 0.79 1.45 0.031 1. BD ( 1) C 1 - O 2 / 77. BD*( 1) O 3 - H 4 1.32 1.51 0.040 2. BD ( 2) C 1 - O 2 / 39. RY*( 3) O 3 0.61 1.40 0.026 2. BD ( 2) C 1 - O 2 / 74. BD*( 2) C 1 - O 2 0.71 0.39 0.016 2. BD ( 2) C 1 - O 2 / 78. BD*( 1) C 5 - H 6 1.42 0.80 0.030 2. BD ( 2) C 1 - O 2 / 80. BD*( 1) C 5 - H 8 1.43 0.80 0.030 3. BD ( 1) C 1 - O 3 / 79. BD*( 1) C 5 - H 7 0.77 1.37 0.029 4. BD ( 1) C 1 - C 5 / 27. RY*( 1) O 2 1.30 1.86 0.044 4. BD ( 1) C 1 - C 5 / 38. RY*( 2) O 3 0.54 1.92 0.029 4. BD ( 1) C 1 - C 5 / 73. BD*( 1) C 1 - O 2 0.70 1.29 0.027 5. BD ( 1) O 3 - H 4 / 18. RY*( 2) C 1 1.47 1.88 0.047 5. BD ( 1) O 3 - H 4 / 21. RY*( 5) C 1 0.80 2.93 0.043 5. BD ( 1) O 3 - H 4 / 73. BD*( 1) C 1 - O 2 5.38 1.38 0.077 6. BD ( 1) C 5 - H 6 / 22. RY*( 6) C 1 0.60 1.59 0.028 6. BD ( 1) C 5 - H 6 / 73. BD*( 1) C 1 - O 2 2.15 1.16 0.045 6. BD ( 1) C 5 - H 6 / 74. BD*( 2) C 1 - O 2 4.25 0.55 0.045 7. BD ( 1) C 5 - H 7 / 17. RY*( 1) C 1 0.80 1.27 0.028 7. BD ( 1) C 5 - H 7 / 75. BD*( 1) C 1 - O 3 4.79 0.87 0.059 8. BD ( 1) C 5 - H 8 / 22. RY*( 6) C 1 0.60 1.59 0.028 8. BD ( 1) C 5 - H 8 / 73. BD*( 1) C 1 - O 2 2.14 1.16 0.045 8. BD ( 1) C 5 - H 8 / 74. BD*( 2) C 1 - O 2 4.26 0.55 0.045 9. CR ( 1) C 1 / 52. RY*( 2) C 5 0.99 11.11 0.094 9. CR ( 1) C 1 / 75. BD*( 1) C 1 - O 3 0.64 10.55 0.075 9. CR ( 1) C 1 / 77. BD*( 1) O 3 - H 4 0.54 10.63 0.068 10. CR ( 1) O 2 / 17. RY*( 1) C 1 6.51 19.61 0.320 10. CR ( 1) O 2 / 76. BD*( 1) C 1 - C 5 0.69 19.23 0.104 11. CR ( 1) O 3 / 18. RY*( 2) C 1 2.76 20.13 0.211 12. CR ( 1) C 5 / 17. RY*( 1) C 1 0.54 10.83 0.069 12. CR ( 1) C 5 / 18. RY*( 2) C 1 0.90 11.21 0.090 12. CR ( 1) C 5 / 65. RY*( 1) H 7 0.53 10.71 0.067 12. CR ( 1) C 5 / 73. BD*( 1) C 1 - O 2 0.71 10.71 0.078 13. LP ( 1) O 2 / 17. RY*( 1) C 1 17.42 1.42 0.141 13. LP ( 1) O 2 / 24. RY*( 8) C 1 0.65 4.21 0.047 13. LP ( 1) O 2 / 75. BD*( 1) C 1 - O 3 1.05 1.02 0.030 13. LP ( 1) O 2 / 76. BD*( 1) C 1 - C 5 2.69 1.04 0.048 14. LP ( 2) O 2 / 18. RY*( 2) C 1 2.23 1.37 0.051 14. LP ( 2) O 2 / 20. RY*( 4) C 1 1.86 2.42 0.062 14. LP ( 2) O 2 / 32. RY*( 6) O 2 0.72 2.33 0.038 14. LP ( 2) O 2 / 75. BD*( 1) C 1 - O 3 36.03 0.59 0.132 14. LP ( 2) O 2 / 76. BD*( 1) C 1 - C 5 20.04 0.61 0.101 15. LP ( 1) O 3 / 18. RY*( 2) C 1 3.38 1.72 0.068 15. LP ( 1) O 3 / 49. RY*( 3) H 4 0.82 3.02 0.045 15. LP ( 1) O 3 / 73. BD*( 1) C 1 - O 2 1.34 1.23 0.036 15. LP ( 1) O 3 / 76. BD*( 1) C 1 - C 5 5.19 0.96 0.064 16. LP ( 2) O 3 / 19. RY*( 3) C 1 1.80 2.48 0.062 16. LP ( 2) O 3 / 25. RY*( 9) C 1 0.51 1.86 0.029 16. LP ( 2) O 3 / 48. RY*( 2) H 4 1.74 2.58 0.063 16. LP ( 2) O 3 / 74. BD*( 2) C 1 - O 2 44.53 0.34 0.111 74. BD*( 2) C 1 - O 2 / 19. RY*( 3) C 1 0.97 2.14 0.128 74. BD*( 2) C 1 - O 2 / 25. RY*( 9) C 1 0.66 1.52 0.090 74. BD*( 2) C 1 - O 2 / 29. RY*( 3) O 2 0.75 1.05 0.079 74. BD*( 2) C 1 - O 2 / 78. BD*( 1) C 5 - H 6 0.75 0.41 0.049 74. BD*( 2) C 1 - O 2 / 80. BD*( 1) C 5 - H 8 0.75 0.41 0.049 75. BD*( 1) C 1 - O 3 / 18. RY*( 2) C 1 1.64 0.78 0.132 75. BD*( 1) C 1 - O 3 / 20. RY*( 4) C 1 0.77 1.83 0.144 75. BD*( 1) C 1 - O 3 / 23. RY*( 7) C 1 0.87 1.02 0.115 75. BD*( 1) C 1 - O 3 / 37. RY*( 1) O 3 0.70 1.32 0.116 75. BD*( 1) C 1 - O 3 / 41. RY*( 5) O 3 0.51 2.05 0.125 75. BD*( 1) C 1 - O 3 / 76. BD*( 1) C 1 - C 5 5.71 0.02 0.030 75. BD*( 1) C 1 - O 3 / 77. BD*( 1) O 3 - H 4 1.90 0.08 0.045 75. BD*( 1) C 1 - O 3 / 79. BD*( 1) C 5 - H 7 1.09 0.11 0.042 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4O2) 1. BD ( 1) C 1 - O 2 1.99626 -1.09049 17(g),77(v),76(g) 2. BD ( 2) C 1 - O 2 1.99092 -0.37783 80(v),78(v),74(g),39(v) 3. BD ( 1) C 1 - O 3 1.99646 -0.91930 79(v) 4. BD ( 1) C 1 - C 5 1.99520 -0.66135 27(v),73(g),38(v) 5. BD ( 1) O 3 - H 4 1.98676 -0.75619 73(v),18(v),21(v) 6. BD ( 1) C 5 - H 6 1.97789 -0.53161 74(v),73(v),22(v) 7. BD ( 1) C 5 - H 7 1.98657 -0.52482 75(v),17(v) 8. BD ( 1) C 5 - H 8 1.97786 -0.53158 74(v),73(v),22(v) 9. CR ( 1) C 1 1.99949 -10.21089 52(v),75(g),77(v) 10. CR ( 1) O 2 1.99978 -18.86653 17(v),76(v) 11. CR ( 1) O 3 1.99978 -19.00384 18(v) 12. CR ( 1) C 5 1.99935 -10.08458 18(v),73(v),17(v),65(v) 13. LP ( 1) O 2 1.97741 -0.67623 17(v),76(v),75(v),24(v) 14. LP ( 2) O 2 1.84213 -0.24990 75(v),76(v),18(v),20(v) 32(g) 15. LP ( 1) O 3 1.97652 -0.60095 76(v),18(v),73(v),49(v) 16. LP ( 2) O 3 1.82988 -0.33002 74(v),19(v),48(v),25(v) 17. RY*( 1) C 1 0.01751 0.74751 18. RY*( 2) C 1 0.01155 1.12378 19. RY*( 3) C 1 0.00301 2.15273 20. RY*( 4) C 1 0.00228 2.17183 21. RY*( 5) C 1 0.00162 2.17808 22. RY*( 6) C 1 0.00144 1.06223 23. RY*( 7) C 1 0.00032 1.36674 24. RY*( 8) C 1 0.00009 3.53205 25. RY*( 9) C 1 0.00000 1.52933 26. RY*( 10) C 1 0.00001 2.28972 27. RY*( 1) O 2 0.00174 1.20060 28. RY*( 2) O 2 0.00073 1.95463 29. RY*( 3) O 2 0.00063 1.06758 30. RY*( 4) O 2 0.00022 2.71072 31. RY*( 5) O 2 0.00010 1.19205 32. RY*( 6) O 2 0.00003 2.07974 33. RY*( 7) O 2 0.00001 1.76997 34. RY*( 8) O 2 0.00000 1.85980 35. RY*( 9) O 2 0.00000 3.04987 36. RY*( 10) O 2 0.00000 1.92956 37. RY*( 1) O 3 0.00159 1.66070 38. RY*( 2) O 3 0.00079 1.25659 39. RY*( 3) O 3 0.00076 1.02254 40. RY*( 4) O 3 0.00005 1.28872 41. RY*( 5) O 3 0.00003 2.39712 42. RY*( 6) O 3 0.00001 2.35839 43. RY*( 7) O 3 0.00001 1.88075 44. RY*( 8) O 3 0.00000 1.89348 45. RY*( 9) O 3 0.00000 3.68463 46. RY*( 10) O 3 0.00000 2.28135 47. RY*( 1) H 4 0.00096 0.73587 48. RY*( 2) H 4 0.00096 2.24909 49. RY*( 3) H 4 0.00068 2.41899 50. RY*( 4) H 4 0.00001 2.86291 51. RY*( 1) C 5 0.00117 0.65321 52. RY*( 2) C 5 0.00070 0.90136 53. RY*( 3) C 5 0.00021 1.91303 54. RY*( 4) C 5 0.00011 2.06116 55. RY*( 5) C 5 0.00004 1.71581 56. RY*( 6) C 5 0.00004 2.42259 57. RY*( 7) C 5 0.00002 1.83400 58. RY*( 8) C 5 0.00000 3.70089 59. RY*( 9) C 5 0.00000 1.31819 60. RY*( 10) C 5 0.00000 2.27245 61. RY*( 1) H 6 0.00091 0.62786 62. RY*( 2) H 6 0.00009 2.31246 63. RY*( 3) H 6 0.00008 2.29062 64. RY*( 4) H 6 0.00000 2.96760 65. RY*( 1) H 7 0.00124 0.62094 66. RY*( 2) H 7 0.00007 2.32429 67. RY*( 3) H 7 0.00006 2.30329 68. RY*( 4) H 7 0.00001 3.00090 69. RY*( 1) H 8 0.00091 0.62797 70. RY*( 2) H 8 0.00009 2.31221 71. RY*( 3) H 8 0.00008 2.29075 72. RY*( 4) H 8 0.00000 2.96751 73. BD*( 1) C 1 - O 2 0.01963 0.62669 74. BD*( 2) C 1 - O 2 0.19878 0.01425 19(g),29(g),80(v),78(v) 25(g) 75. BD*( 1) C 1 - O 3 0.10645 0.34262 76(g),77(g),18(g),79(v) 23(g),20(g),37(g),41(g) 76. BD*( 1) C 1 - C 5 0.06325 0.35946 77. BD*( 1) O 3 - H 4 0.00882 0.42093 78. BD*( 1) C 5 - H 6 0.00609 0.42209 79. BD*( 1) C 5 - H 7 0.00567 0.45383 80. BD*( 1) C 5 - H 8 0.00608 0.42206 ------------------------------- Total Lewis 31.53226 ( 98.5383%) Valence non-Lewis 0.41475 ( 1.2961%) Rydberg non-Lewis 0.05299 ( 0.1656%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-146|FOpt|RB3LYP|6-31G(d,p)|C2H4O2|TW2115|18 -Feb-2016|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity integral=grid=ultrafine||Title Card Required||0,1|C,-0.0916652438, 0.1696217061,-0.0750414936|O,-0.3500673393,1.3259409917,-0.2858101992| O,-1.0978842767,-0.7245204882,0.1438735753|H,-0.7343170833,-1.60804190 32,0.2974021356|C,1.311618804,-0.4087764044,-0.0289378674|H,1.43206561 52,-1.1917739102,-0.7858355427|H,2.0326577541,0.3854623561,-0.21676125 98|H,1.5136890799,-0.8550462279,0.9511444317||Version=EM64W-G09RevD.01 |State=1-A|HF=-229.0816915|RMSD=5.128e-009|RMSF=1.290e-005|Dipole=0.88 66038,-1.4168396,0.2319871|Quadrupole=-0.7980929,0.3103642,0.4877287,0 .7306689,-0.0812137,-0.0014263|PG=C01 [X(C2H4O2)]||@ The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 16:42:53 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\1styearlab\TWEBB_ACETIC90_OPTF_POP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0916652438,0.1696217061,-0.0750414936 O,0,-0.3500673393,1.3259409917,-0.2858101992 O,0,-1.0978842767,-0.7245204882,0.1438735753 H,0,-0.7343170833,-1.6080419032,0.2974021356 C,0,1.311618804,-0.4087764044,-0.0289378674 H,0,1.4320656152,-1.1917739102,-0.7858355427 H,0,2.0326577541,0.3854623561,-0.2167612598 H,0,1.5136890799,-0.8550462279,0.9511444317 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2034 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3638 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5185 calculate D2E/DX2 analytically ! ! R4 R(3,4) 0.9677 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0957 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.089 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0957 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9771 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 124.7312 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 115.2917 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 110.297 calculate D2E/DX2 analytically ! ! A5 A(1,5,6) 110.6597 calculate D2E/DX2 analytically ! ! A6 A(1,5,7) 109.1974 calculate D2E/DX2 analytically ! ! A7 A(1,5,8) 110.6539 calculate D2E/DX2 analytically ! ! A8 A(6,5,7) 109.2238 calculate D2E/DX2 analytically ! ! A9 A(6,5,8) 107.8533 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.2207 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -179.9883 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,4) 0.0214 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,6) -120.3244 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) -0.0663 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,8) 120.1844 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,6) 59.6654 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,7) 179.9235 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,8) -59.8258 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 6 0 -0.091665 0.169622 -0.075041 2 8 0 -0.350067 1.325941 -0.285810 3 8 0 -1.097884 -0.724520 0.143874 4 1 0 -0.734317 -1.608042 0.297402 5 6 0 1.311619 -0.408776 -0.028938 6 1 0 1.432066 -1.191774 -0.785836 7 1 0 2.032658 0.385462 -0.216761 8 1 0 1.513689 -0.855046 0.951144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.203441 0.000000 3 O 1.363778 2.224466 0.000000 4 H 1.926604 3.015964 0.967658 0.000000 5 C 1.518511 2.415870 2.436240 2.393865 0.000000 6 H 2.163419 3.124886 2.735568 2.457620 1.095667 7 H 2.139958 2.562547 3.341020 3.448851 1.089032 8 H 2.163369 3.124156 2.736611 2.459251 1.095696 6 7 8 6 H 0.000000 7 H 1.781076 0.000000 8 H 1.771199 1.781065 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132848 0.138053 0.000048 2 8 0 -0.696072 1.201561 0.000000 3 8 0 -0.857914 -1.017010 -0.000041 4 1 0 -0.267697 -1.783826 0.000199 5 6 0 1.374899 -0.042428 -0.000026 6 1 0 1.697155 -0.602395 -0.884941 7 1 0 1.852698 0.936192 -0.001319 8 1 0 1.697420 -0.600132 0.886257 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9347841 9.5477133 5.2650336 Standard basis: 6-31G(d,p) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A symmetry. There are 80 symmetry adapted basis functions of A symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5255110424 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.39D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\1styearlab\TWEBB_ACETIC90_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. Keep R1 ints in memory in canonical form, NReq=6193912. 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) = -229.081691488 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 80 NOA= 16 NOB= 16 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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 canonical form, NReq=6155079. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 3.79D-15 3.70D-09 XBig12= 2.69D+01 3.38D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.79D-15 3.70D-09 XBig12= 6.12D+00 6.23D-01. 24 vectors produced by pass 2 Test12= 3.79D-15 3.70D-09 XBig12= 5.38D-02 4.07D-02. 24 vectors produced by pass 3 Test12= 3.79D-15 3.70D-09 XBig12= 1.52D-04 2.63D-03. 24 vectors produced by pass 4 Test12= 3.79D-15 3.70D-09 XBig12= 2.16D-07 1.22D-04. 14 vectors produced by pass 5 Test12= 3.79D-15 3.70D-09 XBig12= 9.86D-11 2.18D-06. 3 vectors produced by pass 6 Test12= 3.79D-15 3.70D-09 XBig12= 5.22D-14 4.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 137 with 27 vectors. Isotropic polarizability for W= 0.000000 26.63 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19614 -19.13424 -10.32298 -10.21146 -1.09893 Alpha occ. eigenvalues -- -1.01822 -0.75781 -0.61592 -0.51637 -0.47087 Alpha occ. eigenvalues -- -0.46294 -0.41902 -0.39803 -0.37643 -0.31608 Alpha occ. eigenvalues -- -0.27213 Alpha virt. eigenvalues -- 0.00956 0.04940 0.11645 0.14932 0.15640 Alpha virt. eigenvalues -- 0.19440 0.30782 0.33262 0.51368 0.52852 Alpha virt. eigenvalues -- 0.56870 0.59042 0.61552 0.67026 0.72522 Alpha virt. eigenvalues -- 0.77254 0.81793 0.84318 0.87694 0.90173 Alpha virt. eigenvalues -- 0.92705 0.97805 1.02643 1.08036 1.09867 Alpha virt. eigenvalues -- 1.29241 1.34273 1.39399 1.40650 1.50729 Alpha virt. eigenvalues -- 1.55776 1.69609 1.71225 1.74840 1.79510 Alpha virt. eigenvalues -- 1.85781 1.87051 2.00846 2.01213 2.04020 Alpha virt. eigenvalues -- 2.04306 2.18583 2.21889 2.28539 2.38444 Alpha virt. eigenvalues -- 2.47012 2.47772 2.56411 2.58854 2.65535 Alpha virt. eigenvalues -- 2.70423 2.77933 2.86769 2.91190 3.01980 Alpha virt. eigenvalues -- 3.13746 3.19248 3.39090 3.41270 3.45993 Alpha virt. eigenvalues -- 3.95031 4.07502 4.21069 4.55341 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19614 -19.13424 -10.32298 -10.21146 -1.09893 1 1 C 1S -0.00001 -0.00001 0.99293 -0.00116 -0.11727 2 2S 0.00030 0.00039 0.04817 -0.00035 0.22746 3 2PX -0.00028 0.00002 -0.00074 -0.00011 -0.08690 4 2PY -0.00030 -0.00012 -0.00022 0.00003 -0.00978 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 3S -0.00178 -0.00306 -0.00737 0.00452 0.05561 7 3PX 0.00207 0.00224 -0.00529 0.00358 0.04810 8 3PY 0.00131 -0.00357 0.00201 0.00024 -0.00586 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00003 -0.00023 -0.00886 -0.00057 -0.00926 11 4YY 0.00000 -0.00079 -0.00814 -0.00021 0.01608 12 4ZZ -0.00001 -0.00005 -0.00955 -0.00019 -0.02047 13 4XY 0.00007 0.00048 -0.00019 0.00001 0.00203 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S -0.00004 0.99270 -0.00012 -0.00003 -0.09825 17 2S 0.00000 0.02553 0.00059 -0.00014 0.21128 18 2PX 0.00005 0.00057 -0.00006 0.00001 0.03764 19 2PY 0.00002 -0.00109 -0.00006 0.00001 -0.08817 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00044 0.01518 -0.00424 0.00043 0.20176 22 3PX -0.00033 0.00088 -0.00026 -0.00042 0.00645 23 3PY -0.00029 -0.00178 0.00236 -0.00039 -0.03764 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00007 -0.00814 0.00039 -0.00009 -0.00552 26 4YY -0.00008 -0.00776 -0.00010 0.00006 0.00684 27 4ZZ 0.00002 -0.00829 0.00048 -0.00018 -0.00375 28 4XY -0.00002 -0.00031 0.00010 0.00001 -0.00515 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.99273 0.00005 -0.00003 -0.00006 -0.16675 32 2S 0.02582 0.00009 0.00027 -0.00030 0.36616 33 2PX 0.00104 0.00004 -0.00013 -0.00005 0.09431 34 2PY -0.00017 -0.00002 -0.00001 -0.00007 0.03466 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 36 3S 0.01292 -0.00045 -0.00089 0.00114 0.35270 37 3PX 0.00029 -0.00048 0.00001 0.00002 0.03807 38 3PY 0.00081 0.00020 -0.00170 0.00072 0.03254 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 40 4XX -0.00811 0.00004 0.00000 -0.00013 0.00079 41 4YY -0.00804 -0.00009 -0.00053 -0.00008 0.00579 42 4ZZ -0.00813 0.00004 0.00032 -0.00028 -0.00827 43 4XY -0.00008 0.00005 -0.00042 0.00007 0.00743 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00030 0.00013 -0.00005 0.00002 0.10654 47 2S -0.00122 -0.00014 0.00003 0.00043 0.00700 48 3PX 0.00006 -0.00011 0.00015 0.00002 -0.00982 49 3PY -0.00021 -0.00004 0.00019 0.00008 0.01560 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 C 1S 0.00002 0.00002 0.00085 0.99292 -0.01779 52 2S 0.00017 0.00010 -0.00029 0.05014 0.03388 53 2PX 0.00003 -0.00001 0.00022 -0.00005 -0.02654 54 2PY 0.00003 -0.00003 -0.00003 -0.00018 -0.00008 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S -0.00115 -0.00105 0.00544 -0.01799 -0.00904 57 3PX 0.00036 0.00066 -0.00292 0.00168 0.00781 58 3PY -0.00051 0.00079 0.00006 -0.00018 -0.00508 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XX -0.00005 0.00000 -0.00048 -0.00917 0.00687 61 4YY -0.00003 0.00001 -0.00027 -0.00897 -0.00127 62 4ZZ 0.00004 0.00003 -0.00024 -0.00895 -0.00131 63 4XY 0.00000 0.00001 0.00004 0.00004 -0.00050 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S -0.00001 0.00005 -0.00020 -0.00009 0.00687 67 2S 0.00006 0.00012 0.00027 0.00263 0.00051 68 3PX -0.00003 0.00002 -0.00004 0.00000 -0.00063 69 3PY 0.00001 -0.00004 0.00005 -0.00011 0.00033 70 3PZ -0.00001 0.00002 0.00006 -0.00019 0.00063 71 7 H 1S 0.00010 0.00000 -0.00013 -0.00006 0.00681 72 2S 0.00014 -0.00039 0.00024 0.00260 0.00071 73 3PX 0.00003 -0.00005 -0.00002 0.00004 -0.00054 74 3PY -0.00002 0.00004 -0.00008 0.00016 -0.00062 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S -0.00001 0.00005 -0.00020 -0.00009 0.00687 77 2S 0.00006 0.00012 0.00027 0.00263 0.00051 78 3PX -0.00003 0.00002 -0.00004 0.00000 -0.00063 79 3PY 0.00001 -0.00004 0.00005 -0.00010 0.00033 80 3PZ 0.00001 -0.00002 -0.00006 0.00019 -0.00063 6 7 8 9 10 O O O O O Eigenvalues -- -1.01822 -0.75781 -0.61592 -0.51637 -0.47087 1 1 C 1S -0.06030 -0.06096 -0.09703 0.08790 -0.00001 2 2S 0.12240 0.12670 0.21799 -0.19903 0.00003 3 2PX -0.04732 0.18206 -0.11339 -0.26580 -0.00005 4 2PY 0.23073 -0.05381 -0.19354 -0.03084 0.00008 5 2PZ 0.00000 0.00000 -0.00002 -0.00003 0.28282 6 3S 0.04337 0.07809 0.17808 -0.15263 0.00007 7 3PX 0.00846 0.03012 0.00703 -0.10814 -0.00001 8 3PY -0.02860 -0.02299 -0.04868 0.02274 0.00003 9 3PZ 0.00000 0.00000 0.00000 -0.00002 0.13602 10 4XX -0.00647 0.01147 0.00172 0.01457 0.00000 11 4YY 0.00138 -0.01185 -0.00988 0.00293 -0.00001 12 4ZZ -0.01084 -0.00440 -0.01110 0.00489 0.00000 13 4XY -0.02843 -0.00053 0.01997 0.00727 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00043 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00174 16 2 O 1S -0.16962 0.04007 0.05941 -0.03401 0.00003 17 2S 0.36733 -0.09285 -0.13286 0.08317 -0.00005 18 2PX 0.07139 0.02897 -0.02839 -0.16345 0.00004 19 2PY -0.11744 0.01550 -0.09211 0.02003 -0.00009 20 2PZ 0.00001 0.00000 -0.00001 -0.00002 0.19778 21 3S 0.34938 -0.08431 -0.17017 0.08228 -0.00015 22 3PX 0.02622 0.01680 -0.01408 -0.09128 0.00001 23 3PY -0.03594 -0.00170 -0.05012 0.02392 -0.00004 24 3PZ 0.00000 0.00000 0.00000 -0.00001 0.10427 25 4XX -0.00417 0.00362 -0.00155 -0.00685 0.00000 26 4YY 0.00205 -0.00162 0.01230 0.00186 0.00001 27 4ZZ -0.00669 -0.00059 -0.00014 0.00300 0.00000 28 4XY -0.00901 -0.00343 -0.00170 0.01155 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00778 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01429 31 3 O 1S 0.12161 0.03773 0.02319 -0.04489 -0.00001 32 2S -0.26840 -0.08554 -0.04942 0.10662 0.00003 33 2PX -0.06988 0.03309 0.00249 -0.20149 -0.00012 34 2PY 0.02733 0.03388 0.45604 0.14456 0.00001 35 2PZ -0.00002 -0.00001 -0.00005 -0.00006 0.23669 36 3S -0.27487 -0.11069 -0.07313 0.15596 0.00004 37 3PX -0.03471 0.01400 -0.00233 -0.11967 -0.00008 38 3PY 0.00591 0.01452 0.20902 0.06066 0.00000 39 3PZ -0.00001 0.00000 -0.00002 -0.00003 0.15019 40 4XX -0.00115 0.00597 0.00043 -0.01651 -0.00001 41 4YY 0.00467 -0.00131 0.00370 0.00404 0.00000 42 4ZZ 0.00549 0.00031 0.00160 0.00435 0.00001 43 4XY 0.00103 0.00451 0.02476 0.00103 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.01474 45 4YZ 0.00000 0.00000 0.00001 0.00000 0.00622 46 4 H 1S -0.09642 -0.02616 -0.22108 -0.10108 -0.00001 47 2S -0.01278 -0.00588 -0.11204 -0.05527 -0.00001 48 3PX 0.00790 0.00433 0.01558 0.00088 0.00000 49 3PY -0.01331 -0.00182 -0.00846 -0.00522 0.00000 50 3PZ 0.00000 0.00000 0.00001 0.00000 0.00807 51 5 C 1S -0.00541 -0.18773 0.03331 -0.04673 0.00000 52 2S 0.01056 0.36246 -0.06276 0.09377 0.00000 53 2PX -0.00777 -0.03800 -0.07335 0.30714 0.00006 54 2PY 0.01303 -0.00495 -0.01205 -0.04811 0.00013 55 2PZ 0.00000 0.00001 0.00001 -0.00002 0.31910 56 3S -0.00269 0.32849 -0.08935 0.11734 0.00001 57 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0.00038 71 7 H 1S -0.00187 0.03074 0.01854 0.08029 0.00000 72 2S -0.00085 0.01393 0.01324 0.04281 0.00000 73 3PX -0.00004 0.00052 0.00017 0.00103 0.00000 74 3PY -0.00021 0.00243 0.00120 0.00124 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00110 76 8 H 1S -0.00174 0.02806 0.00803 0.02506 0.06334 77 2S -0.00076 0.01206 0.00534 0.01558 0.03987 78 3PX -0.00002 0.00025 0.00059 0.00018 0.00052 79 3PY -0.00006 0.00075 0.00017 0.00007 0.00116 80 3PZ -0.00016 0.00186 0.00047 0.00132 0.00039 56 57 58 59 60 56 3S 0.39567 57 3PX 0.00000 0.10064 58 3PY 0.00000 0.00000 0.09807 59 3PZ 0.00000 0.00000 0.00000 0.08051 60 4XX -0.00301 0.00000 0.00000 0.00000 0.00147 61 4YY -0.00497 0.00000 0.00000 0.00000 -0.00006 62 4ZZ -0.00455 0.00000 0.00000 0.00000 -0.00009 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.03199 0.00450 0.01752 0.03915 -0.00106 67 2S 0.00053 0.00546 0.01739 0.03704 -0.00180 68 3PX 0.00022 0.00053 0.00003 0.00011 -0.00001 69 3PY 0.00043 0.00004 0.00026 0.00026 -0.00001 70 3PZ 0.00096 0.00009 0.00033 -0.00003 -0.00006 71 7 H 1S 0.03752 0.01287 0.05053 0.00000 -0.00090 72 2S -0.00141 0.01553 0.03850 0.00000 -0.00130 73 3PX 0.00032 0.00021 0.00025 0.00000 -0.00001 74 3PY 0.00130 0.00027 0.00000 0.00000 -0.00009 75 3PZ 0.00000 0.00000 0.00000 0.00065 0.00000 76 8 H 1S 0.03199 0.00451 0.01739 0.03929 -0.00106 77 2S 0.00056 0.00547 0.01727 0.03717 -0.00180 78 3PX 0.00022 0.00053 0.00003 0.00011 -0.00001 79 3PY 0.00042 0.00004 0.00026 0.00025 -0.00001 80 3PZ 0.00096 0.00009 0.00033 -0.00003 -0.00006 61 62 63 64 65 61 4YY 0.00090 62 4ZZ 0.00006 0.00097 63 4XY 0.00000 0.00000 0.00057 64 4XZ 0.00000 0.00000 0.00000 0.00033 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00092 66 6 H 1S -0.00067 0.00130 0.00029 0.00055 0.00247 67 2S -0.00048 0.00187 0.00007 0.00013 0.00054 68 3PX -0.00002 -0.00001 -0.00001 -0.00001 0.00003 69 3PY 0.00000 -0.00006 0.00000 0.00001 0.00000 70 3PZ -0.00005 0.00002 0.00002 0.00000 0.00002 71 7 H 1S 0.00263 -0.00103 0.00193 0.00000 0.00000 72 2S 0.00284 -0.00187 0.00037 0.00000 0.00000 73 3PX -0.00002 -0.00002 0.00000 0.00000 0.00000 74 3PY 0.00002 -0.00003 0.00006 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00009 76 8 H 1S -0.00067 0.00132 0.00029 0.00056 0.00246 77 2S -0.00050 0.00189 0.00007 0.00013 0.00053 78 3PX -0.00002 -0.00001 -0.00001 -0.00001 0.00003 79 3PY 0.00000 -0.00006 0.00000 0.00001 0.00000 80 3PZ -0.00005 0.00002 0.00002 0.00000 0.00002 66 67 68 69 70 66 6 H 1S 0.21291 67 2S 0.10747 0.14242 68 3PX 0.00000 0.00000 0.00018 69 3PY 0.00000 0.00000 0.00000 0.00022 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 71 7 H 1S -0.00036 -0.00578 0.00000 0.00009 0.00000 72 2S -0.00430 -0.01129 0.00002 0.00026 -0.00005 73 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 74 3PY 0.00005 0.00005 0.00000 0.00000 0.00000 75 3PZ 0.00004 0.00017 0.00000 0.00000 0.00000 76 8 H 1S -0.00036 -0.00603 0.00000 0.00000 0.00010 77 2S -0.00603 -0.01789 0.00000 0.00000 0.00023 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00010 0.00023 0.00000 0.00000 0.00001 71 72 73 74 75 71 7 H 1S 0.21276 72 2S 0.09754 0.12293 73 3PX 0.00000 0.00000 0.00017 74 3PY 0.00000 0.00000 0.00000 0.00042 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 76 8 H 1S -0.00036 -0.00429 0.00000 0.00005 0.00004 77 2S -0.00578 -0.01128 -0.00001 0.00004 0.00017 78 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 79 3PY 0.00009 0.00026 0.00000 0.00000 0.00000 80 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 76 77 78 79 80 76 8 H 1S 0.21289 77 2S 0.10745 0.14233 78 3PX 0.00000 0.00000 0.00018 79 3PY 0.00000 0.00000 0.00000 0.00022 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 Gross orbital populations: 1 1 1 C 1S 1.99199 2 2S 0.72753 3 2PX 0.72634 4 2PY 0.69219 5 2PZ 0.50500 6 3S 0.29785 7 3PX 0.11438 8 3PY 0.02308 9 3PZ 0.27909 10 4XX 0.00881 11 4YY 0.02090 12 4ZZ -0.02992 13 4XY 0.04186 14 4XZ 0.00780 15 4YZ 0.02438 16 2 O 1S 1.99251 17 2S 0.90831 18 2PX 1.08132 19 2PY 0.96155 20 2PZ 0.83427 21 3S 1.02118 22 3PX 0.59859 23 3PY 0.48139 24 3PZ 0.54954 25 4XX -0.01111 26 4YY -0.00262 27 4ZZ -0.00841 28 4XY 0.00796 29 4XZ 0.00260 30 4YZ 0.00853 31 3 O 1S 1.99242 32 2S 0.90572 33 2PX 1.00647 34 2PY 0.83310 35 2PZ 1.08330 36 3S 0.95586 37 3PX 0.58338 38 3PY 0.38734 39 3PZ 0.71771 40 4XX -0.00945 41 4YY 0.00567 42 4ZZ -0.01055 43 4XY 0.01210 44 4XZ 0.00370 45 4YZ 0.00180 46 4 H 1S 0.49555 47 2S 0.14729 48 3PX 0.01282 49 3PY 0.01634 50 3PZ 0.00977 51 5 C 1S 1.99195 52 2S 0.68511 53 2PX 0.69055 54 2PY 0.73454 55 2PZ 0.71468 56 3S 0.63873 57 3PX 0.27310 58 3PY 0.36794 59 3PZ 0.33546 60 4XX -0.00459 61 4YY -0.00971 62 4ZZ -0.00936 63 4XY 0.00526 64 4XZ 0.00315 65 4YZ 0.00700 66 6 H 1S 0.52400 67 2S 0.32717 68 3PX 0.00282 69 3PY 0.00358 70 3PZ 0.00577 71 7 H 1S 0.52459 72 2S 0.30597 73 3PX 0.00285 74 3PY 0.00674 75 3PZ 0.00223 76 8 H 1S 0.52397 77 2S 0.32710 78 3PX 0.00282 79 3PY 0.00357 80 3PZ 0.00578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323336 0.620190 0.247016 -0.017509 0.322134 -0.022601 2 O 0.620190 7.956332 -0.077690 0.005174 -0.085425 0.001121 3 O 0.247016 -0.077690 8.125090 0.272444 -0.106520 0.002251 4 H -0.017509 0.005174 0.272444 0.418820 0.002767 0.000070 5 C 0.322134 -0.085425 -0.106520 0.002767 5.203041 0.362221 6 H -0.022601 0.001121 0.002251 0.000070 0.362221 0.571034 7 H -0.018701 0.004780 0.003730 -0.000068 0.363336 -0.021100 8 H -0.022590 0.001113 0.002244 0.000070 0.362266 -0.029651 7 8 1 C -0.018701 -0.022590 2 O 0.004780 0.001113 3 O 0.003730 0.002244 4 H -0.000068 0.000070 5 C 0.363336 0.362266 6 H -0.021100 -0.029651 7 H 0.531495 -0.021083 8 H -0.021083 0.570878 Mulliken charges: 1 1 C 0.568726 2 O -0.425595 3 O -0.468565 4 H 0.318233 5 C -0.423820 6 H 0.136655 7 H 0.157612 8 H 0.136753 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.568726 2 O -0.425595 3 O -0.150332 5 C 0.007201 APT charges: 1 1 C 1.115475 2 O -0.683851 3 O -0.683320 4 H 0.271756 5 C -0.079290 6 H 0.013321 7 H 0.032515 8 H 0.013394 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.115475 2 O -0.683851 3 O -0.411564 5 C -0.020060 Electronic spatial extent (au): = 254.8433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1483 Y= -2.9126 Z= 0.0007 Tot= 4.2889 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.8305 YY= -22.5253 ZZ= -22.7024 XY= 0.4589 XZ= 0.0002 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4778 YY= 0.8274 ZZ= 0.6504 XY= 0.4589 XZ= 0.0002 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1225 YYY= -12.7534 ZZZ= 0.0029 XYY= 1.8200 XXY= 0.8807 XXZ= 0.0005 XZZ= -1.0264 YZZ= -0.5607 YYZ= -0.0008 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -161.2231 YYYY= -102.5030 ZZZZ= -25.4801 XXXY= 1.1233 XXXZ= 0.0012 YYYX= 4.7305 YYYZ= -0.0025 ZZZX= 0.0053 ZZZY= -0.0011 XXYY= -46.9890 XXZZ= -29.8463 YYZZ= -23.5397 XXYZ= -0.0021 YYXZ= -0.0047 ZZXY= -1.2688 N-N= 1.205255110424D+02 E-N=-7.779697706615D+02 KE= 2.270797975470D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.196142 29.026894 2 O -19.134239 29.027051 3 O -10.322980 15.887130 4 O -10.211464 15.881652 5 O -1.098929 2.516235 6 O -1.018217 2.786207 7 O -0.757811 1.481154 8 O -0.615921 2.053208 9 O -0.516369 1.615176 10 O -0.470865 1.219122 11 O -0.462937 1.742228 12 O -0.419019 1.900059 13 O -0.398027 1.560999 14 O -0.376431 2.101775 15 O -0.316075 2.351971 16 O -0.272125 2.389038 17 V 0.009563 2.069584 18 V 0.049398 1.192320 19 V 0.116449 1.114320 20 V 0.149320 1.023156 21 V 0.156395 1.087904 22 V 0.194398 2.233243 23 V 0.307821 2.118624 24 V 0.332618 1.840371 25 V 0.513683 1.836131 26 V 0.528518 2.312430 27 V 0.568701 2.273584 28 V 0.590417 1.885941 29 V 0.615522 1.877036 30 V 0.670261 3.249302 31 V 0.725215 2.428452 32 V 0.772540 2.645855 33 V 0.817929 2.458507 34 V 0.843181 2.409689 35 V 0.876936 2.657235 36 V 0.901733 2.571726 37 V 0.927047 3.464550 38 V 0.978051 2.912965 39 V 1.026426 3.369394 40 V 1.080361 3.052637 41 V 1.098673 2.336613 42 V 1.292409 2.404577 43 V 1.342731 2.567683 44 V 1.393994 2.733702 45 V 1.406504 2.600263 46 V 1.507289 2.768325 47 V 1.557756 2.581299 48 V 1.696086 3.080022 49 V 1.712245 2.799781 50 V 1.748398 3.097080 51 V 1.795102 3.116703 52 V 1.857807 3.155107 53 V 1.870512 2.966042 54 V 2.008459 2.849426 55 V 2.012129 3.295738 56 V 2.040205 3.174782 57 V 2.043065 3.419622 58 V 2.185832 3.346147 59 V 2.218891 3.325949 60 V 2.285390 3.729446 61 V 2.384438 3.935083 62 V 2.470124 3.674536 63 V 2.477721 3.535622 64 V 2.564107 3.741614 65 V 2.588539 4.169885 66 V 2.655349 3.678154 67 V 2.704228 4.303164 68 V 2.779335 3.918003 69 V 2.867689 3.953165 70 V 2.911902 4.738271 71 V 3.019803 4.606318 72 V 3.137460 4.937362 73 V 3.192482 4.903138 74 V 3.390902 5.063560 75 V 3.412704 5.347288 76 V 3.459925 5.905660 77 V 3.950308 9.889030 78 V 4.075020 10.369257 79 V 4.210690 10.565673 80 V 4.553409 10.231064 Total kinetic energy from orbitals= 2.270797975470D+02 Exact polarizability: 27.687 -2.144 33.053 0.001 -0.001 19.145 Approx polarizability: 36.039 -5.741 53.075 0.003 -0.002 26.180 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 19604 in NPA, 25919 in NBO ( 268435056 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99949 -10.21075 2 C 1 S Val( 2S) 0.78894 -0.17614 3 C 1 S Ryd( 3S) 0.00531 1.34941 4 C 1 S Ryd( 4S) 0.00035 3.26487 5 C 1 px Val( 2p) 0.87804 -0.03561 6 C 1 px Ryd( 3p) 0.01193 0.71921 7 C 1 py Val( 2p) 0.69803 0.01183 8 C 1 py Ryd( 3p) 0.01444 0.65697 9 C 1 pz Val( 2p) 0.77167 -0.12761 10 C 1 pz Ryd( 3p) 0.00199 0.56760 11 C 1 dxy Ryd( 3d) 0.00305 2.51564 12 C 1 dxz Ryd( 3d) 0.00080 1.97958 13 C 1 dyz Ryd( 3d) 0.00260 2.19886 14 C 1 dx2y2 Ryd( 3d) 0.00314 2.61321 15 C 1 dz2 Ryd( 3d) 0.00046 2.33121 16 O 2 S Cor( 1S) 1.99978 -18.86512 17 O 2 S Val( 2S) 1.69957 -0.88659 18 O 2 S Ryd( 3S) 0.00112 1.78260 19 O 2 S Ryd( 4S) 0.00009 3.52724 20 O 2 px Val( 2p) 1.78810 -0.25952 21 O 2 px Ryd( 3p) 0.00143 1.18143 22 O 2 py Val( 2p) 1.64393 -0.29224 23 O 2 py Ryd( 3p) 0.00085 1.24436 24 O 2 pz Val( 2p) 1.41198 -0.23633 25 O 2 pz Ryd( 3p) 0.00061 1.01633 26 O 2 dxy Ryd( 3d) 0.00501 2.24816 27 O 2 dxz Ryd( 3d) 0.00129 1.82194 28 O 2 dyz Ryd( 3d) 0.00384 1.85770 29 O 2 dx2y2 Ryd( 3d) 0.00534 2.12243 30 O 2 dz2 Ryd( 3d) 0.00153 2.01274 31 O 3 S Cor( 1S) 1.99978 -19.00332 32 O 3 S Val( 2S) 1.68849 -0.91949 33 O 3 S Ryd( 3S) 0.00169 1.54631 34 O 3 S Ryd( 4S) 0.00005 3.71258 35 O 3 px Val( 2p) 1.74515 -0.34158 36 O 3 px Ryd( 3p) 0.00103 1.11692 37 O 3 py Val( 2p) 1.43772 -0.31899 38 O 3 py Ryd( 3p) 0.00186 1.16733 39 O 3 pz Val( 2p) 1.82719 -0.32850 40 O 3 pz Ryd( 3p) 0.00091 0.94256 41 O 3 dxy Ryd( 3d) 0.00148 2.78936 42 O 3 dxz Ryd( 3d) 0.00242 1.88065 43 O 3 dyz Ryd( 3d) 0.00013 1.97204 44 O 3 dx2y2 Ryd( 3d) 0.00144 2.28562 45 O 3 dz2 Ryd( 3d) 0.00081 2.31347 46 H 4 S Val( 1S) 0.50373 0.10660 47 H 4 S Ryd( 2S) 0.00092 0.59892 48 H 4 px Ryd( 2p) 0.00088 2.64933 49 H 4 py Ryd( 2p) 0.00090 2.79050 50 H 4 pz Ryd( 2p) 0.00096 2.24909 51 C 5 S Cor( 1S) 1.99935 -10.08438 52 C 5 S Val( 2S) 1.14822 -0.30718 53 C 5 S Ryd( 3S) 0.00023 1.24300 54 C 5 S Ryd( 4S) 0.00001 4.30924 55 C 5 px Val( 2p) 1.12930 -0.12599 56 C 5 px Ryd( 3p) 0.00103 0.53448 57 C 5 py Val( 2p) 1.28125 -0.11894 58 C 5 py Ryd( 3p) 0.00134 0.63879 59 C 5 pz Val( 2p) 1.25208 -0.11880 60 C 5 pz Ryd( 3p) 0.00005 0.60751 61 C 5 dxy Ryd( 3d) 0.00042 2.34524 62 C 5 dxz Ryd( 3d) 0.00020 2.07587 63 C 5 dyz Ryd( 3d) 0.00075 2.38754 64 C 5 dx2y2 Ryd( 3d) 0.00078 2.31634 65 C 5 dz2 Ryd( 3d) 0.00054 2.35134 66 H 6 S Val( 1S) 0.74574 0.05087 67 H 6 S Ryd( 2S) 0.00091 0.62168 68 H 6 px Ryd( 2p) 0.00013 2.33239 69 H 6 py Ryd( 2p) 0.00013 2.49946 70 H 6 pz Ryd( 2p) 0.00027 2.74976 71 H 7 S Val( 1S) 0.72623 0.08498 72 H 7 S Ryd( 2S) 0.00124 0.62081 73 H 7 px Ryd( 2p) 0.00011 2.45625 74 H 7 py Ryd( 2p) 0.00030 2.87415 75 H 7 pz Ryd( 2p) 0.00006 2.30329 76 H 8 S Val( 1S) 0.74567 0.05088 77 H 8 S Ryd( 2S) 0.00091 0.62168 78 H 8 px Ryd( 2p) 0.00013 2.33239 79 H 8 py Ryd( 2p) 0.00013 2.49817 80 H 8 pz Ryd( 2p) 0.00027 2.75095 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.81977 1.99949 3.13668 0.04406 5.18023 O 2 -0.56447 1.99978 6.54358 0.02111 8.56447 O 3 -0.71015 1.99978 6.69855 0.01182 8.71015 H 4 0.49261 0.00000 0.50373 0.00366 0.50739 C 5 -0.81555 1.99935 4.81085 0.00536 6.81555 H 6 0.25283 0.00000 0.74574 0.00144 0.74717 H 7 0.27207 0.00000 0.72623 0.00171 0.72793 H 8 0.25290 0.00000 0.74567 0.00144 0.74710 ======================================================================= * Total * 0.00000 7.99840 23.91102 0.09058 32.00000 Natural Population -------------------------------------------------------- Core 7.99840 ( 99.9800% of 8) Valence 23.91102 ( 99.6293% of 24) Natural Minimal Basis 31.90942 ( 99.7169% of 32) Natural Rydberg Basis 0.09058 ( 0.2831% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.79)2p( 2.35)3S( 0.01)3p( 0.03)3d( 0.01) O 2 [core]2S( 1.70)2p( 4.84)3d( 0.02) O 3 [core]2S( 1.69)2p( 5.01)3d( 0.01) H 4 1S( 0.50) C 5 [core]2S( 1.15)2p( 3.66) H 6 1S( 0.75) H 7 1S( 0.73) H 8 1S( 0.75) 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 31.25758 0.74242 4 9 0 3 3 2 0.16 2(2) 1.90 30.34397 1.65603 4 10 0 2 2 2 1.02 3(3) 1.90 30.85173 1.14827 4 9 0 3 3 2 0.16 4(4) 1.90 30.34397 1.65603 4 10 0 2 2 2 1.02 5(5) 1.90 30.85173 1.14827 4 9 0 3 3 2 0.16 6(6) 1.90 30.34397 1.65603 4 10 0 2 2 2 1.02 7(7) 1.90 30.85173 1.14827 4 9 0 3 3 2 0.16 8(8) 1.90 30.34397 1.65603 4 10 0 2 2 2 1.02 9(9) 1.90 30.85173 1.14827 4 9 0 3 3 2 0.16 10(1) 1.80 31.53226 0.46774 4 8 0 4 0 2 0.16 11(2) 1.80 31.53226 0.46774 4 8 0 4 0 2 0.16 12(1) 1.70 31.53226 0.46774 4 8 0 4 0 2 0.16 13(2) 1.70 31.53226 0.46774 4 8 0 4 0 2 0.16 14(1) 1.60 31.53226 0.46774 4 8 0 4 0 2 0.16 15(2) 1.60 31.53226 0.46774 4 8 0 4 0 2 0.16 16(1) 1.50 31.53226 0.46774 4 8 0 4 0 2 0.16 17(2) 1.50 30.35391 1.64609 4 8 0 4 1 4 0.80 18(3) 1.50 31.53226 0.46774 4 8 0 4 0 2 0.16 19(1) 1.80 31.53226 0.46774 4 8 0 4 0 2 0.16 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99840 ( 99.980% of 8) Valence Lewis 23.53386 ( 98.058% of 24) ================== ============================ Total Lewis 31.53226 ( 98.538% of 32) ----------------------------------------------------- Valence non-Lewis 0.41475 ( 1.296% of 32) Rydberg non-Lewis 0.05299 ( 0.166% of 32) ================== ============================ Total non-Lewis 0.46774 ( 1.462% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99626) BD ( 1) C 1 - O 2 ( 33.98%) 0.5829* C 1 s( 33.86%)p 1.95( 66.02%)d 0.00( 0.11%) -0.0002 0.5806 -0.0389 -0.0039 -0.4001 -0.0359 0.7048 0.0466 0.0000 0.0000 -0.0280 0.0000 0.0000 -0.0148 -0.0110 ( 66.02%) 0.8125* O 2 s( 42.43%)p 1.35( 57.16%)d 0.01( 0.41%) 0.0000 0.6512 -0.0171 -0.0006 0.3473 -0.0053 -0.6714 0.0108 0.0000 0.0000 -0.0461 0.0000 0.0000 -0.0330 -0.0296 2. (1.99092) BD ( 2) C 1 - O 2 ( 32.02%) 0.5659* C 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0386 0.0000 -0.0195 0.0383 0.0000 0.0000 ( 67.98%) 0.8245* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9982 -0.0091 0.0000 0.0289 -0.0520 0.0000 0.0000 3. (1.99646) BD ( 1) C 1 - O 3 ( 31.03%) 0.5571* C 1 s( 26.98%)p 2.70( 72.75%)d 0.01( 0.27%) -0.0001 0.5192 -0.0109 -0.0085 -0.4821 -0.0427 -0.7020 -0.0208 0.0000 0.0000 0.0412 0.0000 0.0000 -0.0236 -0.0219 ( 68.97%) 0.8305* O 3 s( 33.81%)p 1.96( 66.11%)d 0.00( 0.07%) 0.0000 0.5815 0.0019 -0.0013 0.4412 -0.0026 0.6829 0.0062 0.0001 0.0000 0.0223 0.0000 0.0000 0.0047 -0.0144 4. (1.99520) BD ( 1) C 1 - C 5 ( 47.76%) 0.6911* C 1 s( 39.11%)p 1.56( 60.83%)d 0.00( 0.06%) 0.0000 -0.6244 -0.0331 -0.0059 -0.7763 0.0040 0.0734 -0.0182 0.0000 0.0000 0.0109 0.0000 0.0000 -0.0217 0.0047 ( 52.24%) 0.7227* C 5 s( 25.96%)p 2.85( 73.98%)d 0.00( 0.06%) -0.0001 -0.5095 0.0014 -0.0016 0.8553 0.0047 -0.0912 -0.0010 0.0000 0.0000 0.0028 0.0000 0.0000 -0.0211 0.0108 5. (1.98676) BD ( 1) O 3 - H 4 ( 74.93%) 0.8656* O 3 s( 21.82%)p 3.58( 78.10%)d 0.00( 0.07%) -0.0002 0.4668 -0.0163 0.0036 0.5059 -0.0092 -0.7238 -0.0334 0.0003 0.0000 -0.0198 0.0000 0.0000 0.0102 -0.0154 ( 25.07%) 0.5007* H 4 s( 99.78%)p 0.00( 0.22%) 0.9989 -0.0039 -0.0257 0.0386 0.0000 6. (1.97789) BD ( 1) C 5 - H 6 ( 62.47%) 0.7904* C 5 s( 24.19%)p 3.13( 75.76%)d 0.00( 0.05%) -0.0001 0.4919 0.0009 -0.0005 0.2452 0.0146 -0.4453 0.0064 -0.7063 -0.0009 -0.0048 -0.0052 0.0171 -0.0046 0.0104 ( 37.53%) 0.6126* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0086 0.0095 0.0175 7. (1.98657) BD ( 1) C 5 - H 7 ( 63.61%) 0.7975* C 5 s( 25.63%)p 2.90( 74.33%)d 0.00( 0.04%) -0.0001 0.5063 -0.0025 -0.0003 0.3837 0.0046 0.7720 -0.0082 -0.0010 0.0000 0.0128 0.0000 0.0000 -0.0117 -0.0100 ( 36.39%) 0.6033* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0010 -0.0090 -0.0194 0.0000 8. (1.97786) BD ( 1) C 5 - H 8 ( 62.47%) 0.7904* C 5 s( 24.19%)p 3.13( 75.76%)d 0.00( 0.05%) -0.0001 0.4918 0.0009 -0.0005 0.2454 0.0146 -0.4435 0.0064 0.7074 0.0008 -0.0048 0.0052 -0.0171 -0.0046 0.0104 ( 37.53%) 0.6126* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0086 0.0095 -0.0175 9. (1.99949) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99978) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99978) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99935) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.97741) LP ( 1) O 2 s( 57.50%)p 0.74( 42.44%)d 0.00( 0.05%) -0.0005 0.7582 0.0095 0.0001 -0.3221 0.0009 0.5663 0.0015 0.0000 0.0000 0.0165 0.0000 0.0000 0.0102 0.0129 14. (1.84213) LP ( 2) O 2 s( 0.04%)p99.99( 99.68%)d 7.11( 0.28%) -0.0001 0.0197 -0.0010 -0.0003 0.8789 0.0079 0.4736 0.0051 0.0000 0.0000 -0.0288 0.0000 0.0000 0.0440 -0.0010 15. (1.97652) LP ( 1) O 3 s( 44.37%)p 1.25( 55.57%)d 0.00( 0.07%) -0.0001 0.6661 0.0044 -0.0014 -0.7401 0.0070 -0.0885 0.0021 0.0000 0.0000 -0.0036 0.0000 0.0000 -0.0238 0.0087 16. (1.82988) LP ( 2) O 3 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.9993 0.0114 0.0000 -0.0363 -0.0049 0.0000 0.0000 17. (0.01751) RY*( 1) C 1 s( 18.38%)p 4.43( 81.50%)d 0.01( 0.12%) 0.0000 0.0472 0.4219 -0.0599 -0.0324 0.5388 0.0405 -0.7225 0.0000 0.0000 -0.0026 0.0000 0.0000 0.0083 -0.0341 18. (0.01155) RY*( 2) C 1 s( 1.15%)p65.83( 75.48%)d20.39( 23.38%) 0.0000 0.0192 0.1034 0.0200 -0.0483 0.6631 -0.0419 0.5576 0.0000 0.0000 -0.2654 0.0000 0.0000 0.4013 0.0479 19. (0.00301) RY*( 3) C 1 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0324 -0.0848 0.0000 -0.1187 -0.9888 0.0003 0.0000 20. (0.00228) RY*( 4) C 1 s( 1.50%)p14.30( 21.44%)d51.38( 77.06%) 0.0000 -0.0033 -0.0551 0.1093 -0.0168 -0.3519 -0.0222 -0.2997 0.0000 -0.0002 -0.6901 0.0000 0.0002 0.5361 0.0831 21. (0.00162) RY*( 5) C 1 s( 16.01%)p 0.38( 6.01%)d 4.87( 77.98%) 0.0000 -0.0039 0.3688 0.1553 -0.0227 -0.2392 0.0336 0.0345 0.0000 -0.0006 0.5983 -0.0002 0.0003 0.6474 -0.0514 22. (0.00144) RY*( 6) C 1 s( 0.00%)p 1.00( 65.78%)d 0.52( 34.22%) 0.0000 0.0000 0.0004 0.0002 0.0000 -0.0003 0.0000 0.0000 0.0477 0.8096 0.0002 0.5689 -0.1362 0.0004 0.0001 23. (0.00032) RY*( 7) C 1 s( 72.77%)p 0.08( 5.54%)d 0.30( 21.68%) 0.0000 -0.0035 0.6077 0.5987 -0.0247 -0.1499 -0.0056 0.1798 0.0000 -0.0003 -0.2003 0.0000 0.0000 -0.3520 0.2298 24. (0.00009) RY*( 8) C 1 s( 83.27%)p 0.12( 10.28%)d 0.08( 6.46%) 25. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 33.58%)d 1.98( 66.42%) 26. (0.00001) RY*(10) C 1 s( 6.97%)p 0.02( 0.15%)d13.32( 92.88%) 27. (0.00174) RY*( 1) O 2 s( 0.19%)p99.99( 98.72%)d 5.76( 1.09%) 0.0000 -0.0036 -0.0158 0.0405 -0.0139 0.8347 -0.0034 0.5387 0.0000 0.0000 -0.0950 0.0000 0.0000 0.0427 -0.0094 28. (0.00073) RY*( 2) O 2 s( 76.64%)p 0.28( 21.21%)d 0.03( 2.15%) 0.0000 0.0078 0.8753 0.0117 0.0075 0.2539 -0.0216 -0.3836 0.0000 0.0011 -0.0742 0.0002 0.0000 0.0509 0.1157 29. (0.00063) RY*( 3) O 2 s( 0.00%)p 1.00( 95.32%)d 0.05( 4.68%) 0.0000 0.0000 0.0009 -0.0001 0.0000 0.0004 0.0000 -0.0005 -0.0027 -0.9763 0.0000 -0.2163 -0.0023 0.0001 0.0001 30. (0.00022) RY*( 4) O 2 s( 28.53%)p 0.04( 1.18%)d 2.46( 70.28%) 0.0000 -0.0202 0.0623 0.5301 -0.0159 -0.0870 0.0498 0.0389 0.0000 -0.0002 -0.5485 0.0000 -0.0001 -0.5588 -0.2996 31. (0.00010) RY*( 5) O 2 s( 36.20%)p 1.60( 57.84%)d 0.16( 5.96%) 0.0000 0.0087 -0.4062 0.4438 -0.0037 0.3882 -0.0108 -0.6539 0.0000 0.0000 0.0681 0.0000 0.0000 0.2290 -0.0507 32. (0.00003) RY*( 6) O 2 s( 4.97%)p 0.23( 1.12%)d18.88( 93.90%) 33. (0.00001) RY*( 7) O 2 s( 0.00%)p 1.00( 4.76%)d19.99( 95.24%) 34. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 35. (0.00000) RY*( 9) O 2 s( 50.35%)p 0.40( 19.99%)d 0.59( 29.66%) 36. (0.00000) RY*(10) O 2 s( 3.14%)p 0.21( 0.66%)d30.67( 96.21%) 37. (0.00159) RY*( 1) O 3 s( 77.14%)p 0.22( 16.74%)d 0.08( 6.13%) 0.0000 0.0017 0.8738 0.0882 0.0009 -0.3932 -0.0130 -0.1123 0.0000 0.0000 0.2400 0.0000 0.0001 0.0608 -0.0022 38. (0.00079) RY*( 2) O 3 s( 7.87%)p 9.83( 77.30%)d 1.89( 14.84%) 0.0000 0.0015 0.2671 -0.0854 -0.0014 0.8226 -0.0029 -0.3103 0.0000 -0.0039 0.1744 0.0001 -0.0014 0.3430 0.0181 39. (0.00076) RY*( 3) O 3 s( 0.00%)p 1.00( 88.84%)d 0.13( 11.16%) 0.0000 0.0000 0.0011 -0.0004 0.0000 0.0034 0.0000 -0.0012 0.0100 0.9425 0.0007 -0.0243 0.3331 0.0015 0.0001 40. (0.00005) RY*( 4) O 3 s( 2.28%)p37.72( 85.82%)d 5.23( 11.90%) 41. (0.00003) RY*( 5) O 3 s( 0.44%)p24.07( 10.56%)d99.99( 89.00%) 42. (0.00001) RY*( 6) O 3 s( 13.79%)p 0.60( 8.21%)d 5.65( 77.99%) 43. (0.00001) RY*( 7) O 3 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 44. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 11.11%)d 8.00( 88.89%) 45. (0.00000) RY*( 9) O 3 s( 98.48%)p 0.01( 1.27%)d 0.00( 0.25%) 46. (0.00000) RY*(10) O 3 s( 0.01%)p 1.00( 0.31%)d99.99( 99.68%) 47. (0.00096) RY*( 1) H 4 s( 96.27%)p 0.04( 3.73%) 0.0123 0.9811 0.0477 -0.1871 0.0000 48. (0.00096) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0002 1.0000 49. (0.00068) RY*( 3) H 4 s( 0.25%)p99.99( 99.75%) 0.0039 0.0501 0.8727 0.4857 0.0002 50. (0.00001) RY*( 4) H 4 s( 3.69%)p26.11( 96.31%) 51. (0.00117) RY*( 1) C 5 s( 1.81%)p54.00( 97.90%)d 0.16( 0.28%) 0.0000 -0.0038 0.1337 -0.0152 0.0005 0.0904 0.0130 0.9852 0.0000 0.0000 -0.0374 0.0001 -0.0003 0.0143 -0.0351 52. (0.00070) RY*( 2) C 5 s( 25.50%)p 2.54( 64.87%)d 0.38( 9.63%) 0.0000 -0.0105 0.5042 -0.0260 -0.0111 0.7947 0.0040 -0.1304 0.0000 0.0003 0.3042 -0.0002 -0.0001 0.0578 0.0203 53. (0.00021) RY*( 3) C 5 s( 0.00%)p 1.00( 22.13%)d 3.52( 77.87%) 0.0000 0.0000 0.0002 -0.0001 0.0000 -0.0002 0.0000 0.0001 0.0135 0.4703 -0.0005 -0.8162 0.3353 0.0000 -0.0005 54. (0.00011) RY*( 4) C 5 s( 2.50%)p 6.47( 16.15%)d32.58( 81.35%) 0.0000 0.0052 0.1008 0.1216 0.0056 -0.3980 -0.0166 0.0531 0.0000 -0.0001 0.8852 -0.0005 -0.0002 0.1443 -0.0953 55. (0.00004) RY*( 5) C 5 s( 67.07%)p 0.22( 14.97%)d 0.27( 17.96%) 56. (0.00004) RY*( 6) C 5 s( 7.70%)p 0.10( 0.80%)d11.88( 91.50%) 57. (0.00002) RY*( 7) C 5 s( 0.00%)p 1.00( 26.35%)d 2.79( 73.65%) 58. (0.00000) RY*( 8) C 5 s( 87.18%)p 0.05( 4.42%)d 0.10( 8.39%) 59. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 51.58%)d 0.94( 48.42%) 60. (0.00000) RY*(10) C 5 s( 8.25%)p 0.12( 0.99%)d11.00( 90.76%) 61. (0.00091) RY*( 1) H 6 s( 99.53%)p 0.00( 0.47%) -0.0006 0.9977 -0.0477 0.0249 -0.0421 62. (0.00009) RY*( 2) H 6 s( 0.46%)p99.99( 99.54%) 63. (0.00008) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 64. (0.00000) RY*( 4) H 6 s( 0.05%)p99.99( 99.95%) 65. (0.00124) RY*( 1) H 7 s( 99.77%)p 0.00( 0.23%) -0.0007 0.9989 -0.0347 0.0326 -0.0002 66. (0.00007) RY*( 2) H 7 s( 0.22%)p99.99( 99.78%) 67. (0.00006) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 68. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 69. (0.00091) RY*( 1) H 8 s( 99.53%)p 0.00( 0.47%) -0.0006 0.9976 -0.0481 0.0251 0.0420 70. (0.00009) RY*( 2) H 8 s( 0.47%)p99.99( 99.53%) 71. (0.00008) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 72. (0.00000) RY*( 4) H 8 s( 0.05%)p99.99( 99.95%) 73. (0.01963) BD*( 1) C 1 - O 2 ( 66.02%) 0.8125* C 1 s( 33.86%)p 1.95( 66.02%)d 0.00( 0.11%) -0.0002 0.5806 -0.0389 -0.0039 -0.4001 -0.0359 0.7048 0.0466 0.0000 0.0000 -0.0280 0.0000 0.0000 -0.0148 -0.0110 ( 33.98%) -0.5829* O 2 s( 42.43%)p 1.35( 57.16%)d 0.01( 0.41%) 0.0000 0.6512 -0.0171 -0.0006 0.3473 -0.0053 -0.6714 0.0108 0.0000 0.0000 -0.0461 0.0000 0.0000 -0.0330 -0.0296 74. (0.19878) BD*( 2) C 1 - O 2 ( 67.98%) 0.8245* C 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0386 0.0000 -0.0195 0.0383 0.0000 0.0000 ( 32.02%) -0.5659* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9982 -0.0091 0.0000 0.0289 -0.0520 0.0000 0.0000 75. (0.10645) BD*( 1) C 1 - O 3 ( 68.97%) 0.8305* C 1 s( 26.98%)p 2.70( 72.75%)d 0.01( 0.27%) -0.0001 0.5192 -0.0109 -0.0085 -0.4821 -0.0427 -0.7020 -0.0208 0.0000 0.0000 0.0412 0.0000 0.0000 -0.0236 -0.0219 ( 31.03%) -0.5571* O 3 s( 33.81%)p 1.96( 66.11%)d 0.00( 0.07%) 0.0000 0.5815 0.0019 -0.0013 0.4412 -0.0026 0.6829 0.0062 0.0001 0.0000 0.0223 0.0000 0.0000 0.0047 -0.0144 76. (0.06325) BD*( 1) C 1 - C 5 ( 52.24%) 0.7227* C 1 s( 39.11%)p 1.56( 60.83%)d 0.00( 0.06%) 0.0000 -0.6244 -0.0331 -0.0059 -0.7763 0.0040 0.0734 -0.0182 0.0000 0.0000 0.0109 0.0000 0.0000 -0.0217 0.0047 ( 47.76%) -0.6911* C 5 s( 25.96%)p 2.85( 73.98%)d 0.00( 0.06%) -0.0001 -0.5095 0.0014 -0.0016 0.8553 0.0047 -0.0912 -0.0010 0.0000 0.0000 0.0028 0.0000 0.0000 -0.0211 0.0108 77. (0.00882) BD*( 1) O 3 - H 4 ( 25.07%) 0.5007* O 3 s( 21.82%)p 3.58( 78.10%)d 0.00( 0.07%) 0.0002 -0.4668 0.0163 -0.0036 -0.5059 0.0092 0.7238 0.0334 -0.0003 0.0000 0.0198 0.0000 0.0000 -0.0102 0.0154 ( 74.93%) -0.8656* H 4 s( 99.78%)p 0.00( 0.22%) -0.9989 0.0039 0.0257 -0.0386 0.0000 78. (0.00609) BD*( 1) C 5 - H 6 ( 37.53%) 0.6126* C 5 s( 24.19%)p 3.13( 75.76%)d 0.00( 0.05%) 0.0001 -0.4919 -0.0009 0.0005 -0.2452 -0.0146 0.4453 -0.0064 0.7063 0.0009 0.0048 0.0052 -0.0171 0.0046 -0.0104 ( 62.47%) -0.7904* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0086 -0.0095 -0.0175 79. (0.00567) BD*( 1) C 5 - H 7 ( 36.39%) 0.6033* C 5 s( 25.63%)p 2.90( 74.33%)d 0.00( 0.04%) 0.0001 -0.5063 0.0025 0.0003 -0.3837 -0.0046 -0.7720 0.0082 0.0010 0.0000 -0.0128 0.0000 0.0000 0.0117 0.0100 ( 63.61%) -0.7975* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0010 0.0090 0.0194 0.0000 80. (0.00608) BD*( 1) C 5 - H 8 ( 37.53%) 0.6126* C 5 s( 24.19%)p 3.13( 75.76%)d 0.00( 0.05%) 0.0001 -0.4918 -0.0009 0.0005 -0.2454 -0.0146 0.4435 -0.0064 -0.7074 -0.0008 0.0048 -0.0052 0.0171 0.0046 -0.0104 ( 62.47%) -0.7904* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0086 -0.0095 0.0175 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) C 1 - O 2 90.0 117.9 90.0 120.1 2.2 -- -- -- 2. BD ( 2) C 1 - O 2 90.0 117.9 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - O 3 90.0 237.9 90.0 234.0 3.9 -- -- -- 4. BD ( 1) C 1 - C 5 90.0 353.2 90.0 355.9 2.7 -- -- -- 5. BD ( 1) O 3 - H 4 90.0 307.6 90.0 303.3 4.3 -- -- -- 13. LP ( 1) O 2 -- -- 90.0 119.5 -- -- -- -- 14. LP ( 2) O 2 -- -- 90.0 28.4 -- -- -- -- 15. LP ( 1) O 3 -- -- 90.0 186.7 -- -- -- -- 16. LP ( 2) O 3 -- -- 180.0 0.0 -- -- -- -- 74. BD*( 2) C 1 - O 2 90.0 117.9 0.0 0.0 90.0 0.0 0.0 90.0 75. BD*( 1) C 1 - O 3 90.0 237.9 90.0 234.0 3.9 -- -- -- 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) C 1 - O 2 / 17. RY*( 1) C 1 1.49 1.84 0.047 1. BD ( 1) C 1 - O 2 / 76. BD*( 1) C 1 - C 5 0.79 1.45 0.031 1. BD ( 1) C 1 - O 2 / 77. BD*( 1) O 3 - H 4 1.32 1.51 0.040 2. BD ( 2) C 1 - O 2 / 39. RY*( 3) O 3 0.61 1.40 0.026 2. BD ( 2) C 1 - O 2 / 74. BD*( 2) C 1 - O 2 0.71 0.39 0.016 2. BD ( 2) C 1 - O 2 / 78. BD*( 1) C 5 - H 6 1.42 0.80 0.030 2. BD ( 2) C 1 - O 2 / 80. BD*( 1) C 5 - H 8 1.43 0.80 0.030 3. BD ( 1) C 1 - O 3 / 79. BD*( 1) C 5 - H 7 0.77 1.37 0.029 4. BD ( 1) C 1 - C 5 / 27. RY*( 1) O 2 1.30 1.86 0.044 4. BD ( 1) C 1 - C 5 / 38. RY*( 2) O 3 0.54 1.92 0.029 4. BD ( 1) C 1 - C 5 / 73. BD*( 1) C 1 - O 2 0.70 1.29 0.027 5. BD ( 1) O 3 - H 4 / 18. RY*( 2) C 1 1.47 1.88 0.047 5. BD ( 1) O 3 - H 4 / 21. RY*( 5) C 1 0.80 2.93 0.043 5. BD ( 1) O 3 - H 4 / 73. BD*( 1) C 1 - O 2 5.38 1.38 0.077 6. BD ( 1) C 5 - H 6 / 22. RY*( 6) C 1 0.60 1.59 0.028 6. BD ( 1) C 5 - H 6 / 73. BD*( 1) C 1 - O 2 2.15 1.16 0.045 6. BD ( 1) C 5 - H 6 / 74. BD*( 2) C 1 - O 2 4.25 0.55 0.045 7. BD ( 1) C 5 - H 7 / 17. RY*( 1) C 1 0.80 1.27 0.028 7. BD ( 1) C 5 - H 7 / 75. BD*( 1) C 1 - O 3 4.79 0.87 0.059 8. BD ( 1) C 5 - H 8 / 22. RY*( 6) C 1 0.60 1.59 0.028 8. BD ( 1) C 5 - H 8 / 73. BD*( 1) C 1 - O 2 2.14 1.16 0.045 8. BD ( 1) C 5 - H 8 / 74. BD*( 2) C 1 - O 2 4.26 0.55 0.045 9. CR ( 1) C 1 / 52. RY*( 2) C 5 0.99 11.11 0.094 9. CR ( 1) C 1 / 75. BD*( 1) C 1 - O 3 0.64 10.55 0.075 9. CR ( 1) C 1 / 77. BD*( 1) O 3 - H 4 0.54 10.63 0.068 10. CR ( 1) O 2 / 17. RY*( 1) C 1 6.51 19.61 0.320 10. CR ( 1) O 2 / 76. BD*( 1) C 1 - C 5 0.69 19.23 0.104 11. CR ( 1) O 3 / 18. RY*( 2) C 1 2.76 20.13 0.211 12. CR ( 1) C 5 / 17. RY*( 1) C 1 0.54 10.83 0.069 12. CR ( 1) C 5 / 18. RY*( 2) C 1 0.90 11.21 0.090 12. CR ( 1) C 5 / 65. RY*( 1) H 7 0.53 10.71 0.067 12. CR ( 1) C 5 / 73. BD*( 1) C 1 - O 2 0.71 10.71 0.078 13. LP ( 1) O 2 / 17. RY*( 1) C 1 17.42 1.42 0.141 13. LP ( 1) O 2 / 24. RY*( 8) C 1 0.65 4.21 0.047 13. LP ( 1) O 2 / 75. BD*( 1) C 1 - O 3 1.05 1.02 0.030 13. LP ( 1) O 2 / 76. BD*( 1) C 1 - C 5 2.69 1.04 0.048 14. LP ( 2) O 2 / 18. RY*( 2) C 1 2.23 1.37 0.051 14. LP ( 2) O 2 / 20. RY*( 4) C 1 1.86 2.42 0.062 14. LP ( 2) O 2 / 32. RY*( 6) O 2 0.72 2.33 0.038 14. LP ( 2) O 2 / 75. BD*( 1) C 1 - O 3 36.03 0.59 0.132 14. LP ( 2) O 2 / 76. BD*( 1) C 1 - C 5 20.04 0.61 0.101 15. LP ( 1) O 3 / 18. RY*( 2) C 1 3.38 1.72 0.068 15. LP ( 1) O 3 / 49. RY*( 3) H 4 0.82 3.02 0.045 15. LP ( 1) O 3 / 73. BD*( 1) C 1 - O 2 1.34 1.23 0.036 15. LP ( 1) O 3 / 76. BD*( 1) C 1 - C 5 5.19 0.96 0.064 16. LP ( 2) O 3 / 19. RY*( 3) C 1 1.80 2.48 0.062 16. LP ( 2) O 3 / 25. RY*( 9) C 1 0.51 1.86 0.029 16. LP ( 2) O 3 / 48. RY*( 2) H 4 1.74 2.58 0.063 16. LP ( 2) O 3 / 74. BD*( 2) C 1 - O 2 44.53 0.34 0.111 74. BD*( 2) C 1 - O 2 / 19. RY*( 3) C 1 0.97 2.14 0.128 74. BD*( 2) C 1 - O 2 / 25. RY*( 9) C 1 0.66 1.52 0.090 74. BD*( 2) C 1 - O 2 / 29. RY*( 3) O 2 0.75 1.05 0.079 74. BD*( 2) C 1 - O 2 / 78. BD*( 1) C 5 - H 6 0.75 0.41 0.049 74. BD*( 2) C 1 - O 2 / 80. BD*( 1) C 5 - H 8 0.75 0.41 0.049 75. BD*( 1) C 1 - O 3 / 18. RY*( 2) C 1 1.64 0.78 0.132 75. BD*( 1) C 1 - O 3 / 20. RY*( 4) C 1 0.77 1.83 0.144 75. BD*( 1) C 1 - O 3 / 23. RY*( 7) C 1 0.87 1.02 0.115 75. BD*( 1) C 1 - O 3 / 37. RY*( 1) O 3 0.70 1.32 0.116 75. BD*( 1) C 1 - O 3 / 41. RY*( 5) O 3 0.51 2.05 0.125 75. BD*( 1) C 1 - O 3 / 76. BD*( 1) C 1 - C 5 5.71 0.02 0.030 75. BD*( 1) C 1 - O 3 / 77. BD*( 1) O 3 - H 4 1.90 0.08 0.045 75. BD*( 1) C 1 - O 3 / 79. BD*( 1) C 5 - H 7 1.09 0.11 0.042 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4O2) 1. BD ( 1) C 1 - O 2 1.99626 -1.09049 17(g),77(v),76(g) 2. BD ( 2) C 1 - O 2 1.99092 -0.37783 80(v),78(v),74(g),39(v) 3. BD ( 1) C 1 - O 3 1.99646 -0.91930 79(v) 4. BD ( 1) C 1 - C 5 1.99520 -0.66135 27(v),73(g),38(v) 5. BD ( 1) O 3 - H 4 1.98676 -0.75619 73(v),18(v),21(v) 6. BD ( 1) C 5 - H 6 1.97789 -0.53161 74(v),73(v),22(v) 7. BD ( 1) C 5 - H 7 1.98657 -0.52482 75(v),17(v) 8. BD ( 1) C 5 - H 8 1.97786 -0.53158 74(v),73(v),22(v) 9. CR ( 1) C 1 1.99949 -10.21089 52(v),75(g),77(v) 10. CR ( 1) O 2 1.99978 -18.86653 17(v),76(v) 11. CR ( 1) O 3 1.99978 -19.00384 18(v) 12. CR ( 1) C 5 1.99935 -10.08458 18(v),73(v),17(v),65(v) 13. LP ( 1) O 2 1.97741 -0.67623 17(v),76(v),75(v),24(v) 14. LP ( 2) O 2 1.84213 -0.24990 75(v),76(v),18(v),20(v) 32(g) 15. LP ( 1) O 3 1.97652 -0.60095 76(v),18(v),73(v),49(v) 16. LP ( 2) O 3 1.82988 -0.33002 74(v),19(v),48(v),25(v) 17. RY*( 1) C 1 0.01751 0.74751 18. RY*( 2) C 1 0.01155 1.12378 19. RY*( 3) C 1 0.00301 2.15273 20. RY*( 4) C 1 0.00228 2.17183 21. RY*( 5) C 1 0.00162 2.17808 22. RY*( 6) C 1 0.00144 1.06223 23. RY*( 7) C 1 0.00032 1.36674 24. RY*( 8) C 1 0.00009 3.53205 25. RY*( 9) C 1 0.00000 1.52933 26. RY*( 10) C 1 0.00001 2.28972 27. RY*( 1) O 2 0.00174 1.20060 28. RY*( 2) O 2 0.00073 1.95463 29. RY*( 3) O 2 0.00063 1.06758 30. RY*( 4) O 2 0.00022 2.71072 31. RY*( 5) O 2 0.00010 1.19205 32. RY*( 6) O 2 0.00003 2.07974 33. RY*( 7) O 2 0.00001 1.76997 34. RY*( 8) O 2 0.00000 1.85980 35. RY*( 9) O 2 0.00000 3.04987 36. RY*( 10) O 2 0.00000 1.92956 37. RY*( 1) O 3 0.00159 1.66070 38. RY*( 2) O 3 0.00079 1.25659 39. RY*( 3) O 3 0.00076 1.02254 40. RY*( 4) O 3 0.00005 1.28872 41. RY*( 5) O 3 0.00003 2.39712 42. RY*( 6) O 3 0.00001 2.35839 43. RY*( 7) O 3 0.00001 1.88075 44. RY*( 8) O 3 0.00000 1.89348 45. RY*( 9) O 3 0.00000 3.68463 46. RY*( 10) O 3 0.00000 2.28135 47. RY*( 1) H 4 0.00096 0.73587 48. RY*( 2) H 4 0.00096 2.24909 49. RY*( 3) H 4 0.00068 2.41899 50. RY*( 4) H 4 0.00001 2.86291 51. RY*( 1) C 5 0.00117 0.65321 52. RY*( 2) C 5 0.00070 0.90136 53. RY*( 3) C 5 0.00021 1.91303 54. RY*( 4) C 5 0.00011 2.06116 55. RY*( 5) C 5 0.00004 1.71581 56. RY*( 6) C 5 0.00004 2.42259 57. RY*( 7) C 5 0.00002 1.83400 58. RY*( 8) C 5 0.00000 3.70089 59. RY*( 9) C 5 0.00000 1.31819 60. RY*( 10) C 5 0.00000 2.27245 61. RY*( 1) H 6 0.00091 0.62786 62. RY*( 2) H 6 0.00009 2.31246 63. RY*( 3) H 6 0.00008 2.29062 64. RY*( 4) H 6 0.00000 2.96760 65. RY*( 1) H 7 0.00124 0.62094 66. RY*( 2) H 7 0.00007 2.32429 67. RY*( 3) H 7 0.00006 2.30329 68. RY*( 4) H 7 0.00001 3.00090 69. RY*( 1) H 8 0.00091 0.62797 70. RY*( 2) H 8 0.00009 2.31221 71. RY*( 3) H 8 0.00008 2.29075 72. RY*( 4) H 8 0.00000 2.96751 73. BD*( 1) C 1 - O 2 0.01963 0.62669 74. BD*( 2) C 1 - O 2 0.19878 0.01425 19(g),29(g),80(v),78(v) 25(g) 75. BD*( 1) C 1 - O 3 0.10645 0.34262 76(g),77(g),18(g),79(v) 23(g),20(g),37(g),41(g) 76. BD*( 1) C 1 - C 5 0.06325 0.35946 77. BD*( 1) O 3 - H 4 0.00882 0.42093 78. BD*( 1) C 5 - H 6 0.00609 0.42209 79. BD*( 1) C 5 - H 7 0.00567 0.45383 80. BD*( 1) C 5 - H 8 0.00608 0.42206 ------------------------------- Total Lewis 31.53226 ( 98.5383%) Valence non-Lewis 0.41475 ( 1.2961%) Rydberg non-Lewis 0.05299 ( 0.1656%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.4613 -0.0023 -0.0023 -0.0021 4.0399 5.1659 Low frequencies --- 110.3569 428.1524 463.6584 Diagonal vibrational polarizability: 4.4192433 6.4990641 13.9222296 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 A Frequencies -- 110.3568 428.1524 463.6583 Red. masses -- 1.0738 2.6580 1.2400 Frc consts -- 0.0077 0.2871 0.1571 IR Inten -- 0.1355 3.7883 104.9307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.02 -0.14 0.00 0.00 0.00 -0.09 2 8 0.00 0.00 0.05 0.15 -0.07 0.00 0.00 0.00 0.00 3 8 0.00 0.00 -0.04 -0.20 -0.02 0.00 0.00 0.00 0.10 4 1 0.00 0.00 -0.10 -0.37 -0.15 0.00 0.00 0.00 -0.96 5 6 0.00 0.00 0.00 0.06 0.18 0.00 0.00 0.00 0.02 6 1 0.00 -0.50 0.31 0.31 0.33 0.00 0.16 0.03 0.06 7 1 0.00 0.00 -0.54 -0.38 0.40 0.00 0.00 0.00 0.12 8 1 0.00 0.50 0.31 0.31 0.33 0.00 -0.16 -0.03 0.06 4 5 6 A A A Frequencies -- 595.1305 595.4731 861.5367 Red. masses -- 5.4737 2.1110 5.7383 Frc consts -- 1.1422 0.4410 2.5095 IR Inten -- 6.6432 2.9039 21.8034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.03 -0.06 -0.01 0.00 0.28 0.19 -0.11 0.00 2 8 0.28 0.21 0.02 0.02 0.02 -0.11 0.06 -0.25 0.00 3 8 0.11 -0.25 0.01 0.01 -0.02 -0.04 0.16 0.30 0.00 4 1 0.49 0.05 0.12 0.04 0.00 -0.57 -0.28 -0.03 0.00 5 6 -0.33 0.06 -0.01 -0.03 0.00 0.02 -0.36 0.03 0.00 6 1 -0.17 0.09 0.03 -0.49 0.01 -0.16 -0.38 0.04 -0.01 7 1 -0.45 0.11 0.07 -0.04 0.01 -0.30 -0.51 0.09 0.00 8 1 -0.37 0.09 0.04 0.44 0.00 -0.16 -0.38 0.04 0.01 7 8 9 A A A Frequencies -- 991.9160 1061.0243 1214.1347 Red. masses -- 1.5068 1.7717 1.6093 Frc consts -- 0.8735 1.1752 1.3977 IR Inten -- 6.7701 5.9121 2.4257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.04 0.00 0.00 0.00 0.20 -0.13 -0.10 0.00 2 8 -0.03 0.03 0.00 0.00 0.00 -0.04 0.05 -0.08 0.00 3 8 0.05 0.07 0.00 0.00 0.00 -0.02 -0.03 0.07 0.00 4 1 0.26 0.24 0.00 0.00 0.00 -0.03 0.64 0.58 0.00 5 6 0.02 -0.16 0.00 0.00 0.00 -0.17 0.03 0.08 0.00 6 1 0.43 0.17 -0.06 0.60 -0.14 0.16 -0.07 -0.10 0.07 7 1 -0.61 0.16 0.00 0.00 0.00 0.34 0.39 -0.10 0.00 8 1 0.42 0.18 0.06 -0.60 0.14 0.16 -0.07 -0.10 -0.07 10 11 12 A A A Frequencies -- 1310.5432 1405.7035 1486.2778 Red. masses -- 2.2600 1.3696 1.0498 Frc consts -- 2.2870 1.5945 1.3663 IR Inten -- 386.0640 57.3628 4.0557 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.15 0.00 -0.06 -0.04 0.00 0.03 0.01 0.00 2 8 -0.02 -0.05 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 3 8 -0.14 -0.07 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 4 1 0.64 0.50 0.00 -0.05 -0.03 0.00 0.04 0.03 0.00 5 6 -0.02 -0.05 0.00 0.16 -0.01 0.00 0.01 0.05 0.00 6 1 -0.17 0.11 -0.14 -0.55 -0.05 -0.22 0.08 -0.51 0.37 7 1 -0.33 0.10 0.00 -0.43 0.27 0.00 -0.36 0.22 0.00 8 1 -0.17 0.11 0.14 -0.55 -0.05 0.22 0.08 -0.52 -0.37 13 14 15 A A A Frequencies -- 1500.1708 1888.9386 3049.3363 Red. masses -- 1.0455 9.9419 1.0392 Frc consts -- 1.3862 20.9005 5.6932 IR Inten -- 8.7619 248.2340 4.3207 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.37 0.63 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.22 -0.39 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.02 -0.32 -0.26 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.05 0.04 -0.04 0.00 0.04 -0.03 0.00 6 1 0.34 0.34 -0.06 0.11 -0.06 0.06 -0.19 0.33 0.54 7 1 0.00 0.00 -0.72 -0.20 0.11 0.00 -0.14 -0.31 0.00 8 1 -0.34 -0.34 -0.06 0.11 -0.06 -0.06 -0.19 0.33 -0.54 16 17 18 A A A Frequencies -- 3112.7064 3180.8152 3801.3763 Red. masses -- 1.1010 1.1004 1.0661 Frc consts -- 6.2853 6.5599 9.0765 IR Inten -- 9.4270 3.9116 30.8188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.60 -0.80 0.00 5 6 0.00 0.00 0.09 0.02 0.09 0.00 0.00 0.00 0.00 6 1 0.21 -0.37 -0.56 0.07 -0.11 -0.19 0.00 0.00 0.00 7 1 0.00 0.00 0.02 -0.41 -0.85 0.00 0.00 0.00 0.00 8 1 -0.21 0.37 -0.56 0.07 -0.11 0.19 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 60.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 165.04589 189.02340 342.77867 X 1.00000 0.00041 0.00000 Y -0.00041 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.52479 0.45822 0.25268 Rotational constants (GHZ): 10.93478 9.54771 5.26503 Zero-point vibrational energy 161838.3 (Joules/Mol) 38.68028 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 158.78 616.02 667.10 856.26 856.75 (Kelvin) 1239.56 1427.14 1526.58 1746.87 1885.58 2022.49 2138.42 2158.41 2717.76 4387.31 4478.48 4576.48 5469.33 Zero-point correction= 0.061641 (Hartree/Particle) Thermal correction to Energy= 0.066223 Thermal correction to Enthalpy= 0.067168 Thermal correction to Gibbs Free Energy= 0.034706 Sum of electronic and zero-point Energies= -229.020051 Sum of electronic and thermal Energies= -229.015468 Sum of electronic and thermal Enthalpies= -229.014524 Sum of electronic and thermal Free Energies= -229.046985 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.556 14.596 68.321 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.885 Vibrational 39.778 8.635 6.240 Vibration 1 0.606 1.941 3.263 Vibration 2 0.790 1.409 0.865 Vibration 3 0.821 1.331 0.756 Vibration 4 0.953 1.042 0.458 Vibration 5 0.953 1.041 0.458 Q Log10(Q) Ln(Q) Total Bot 0.108736D-15 -15.963628 -36.757612 Total V=0 0.245009D+13 12.389182 28.527145 Vib (Bot) 0.160712D-27 -27.793953 -63.997942 Vib (Bot) 1 0.185577D+01 0.268523 0.618297 Vib (Bot) 2 0.407541D+00 -0.389829 -0.897614 Vib (Bot) 3 0.365727D+00 -0.436843 -1.005867 Vib (Bot) 4 0.252158D+00 -0.598327 -1.377698 Vib (Bot) 5 0.251925D+00 -0.598729 -1.378624 Vib (V=0) 0.362124D+01 0.558857 1.286815 Vib (V=0) 1 0.242194D+01 0.384164 0.884570 Vib (V=0) 2 0.114505D+01 0.058824 0.135448 Vib (V=0) 3 0.111948D+01 0.049017 0.112865 Vib (V=0) 4 0.105999D+01 0.025300 0.058255 Vib (V=0) 5 0.105988D+01 0.025257 0.058156 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182773D+08 7.261911 16.721169 Rotational 0.370180D+05 4.568413 10.519161 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036193 -0.000023033 -0.000025927 2 8 0.000014380 0.000004130 0.000007745 3 8 0.000015284 0.000002121 0.000014940 4 1 -0.000000452 0.000010809 -0.000004997 5 6 0.000008798 0.000009649 0.000016749 6 1 0.000000927 -0.000003936 -0.000003928 7 1 -0.000000667 -0.000002352 0.000003987 8 1 -0.000002077 0.000002613 -0.000008570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036193 RMS 0.000012892 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017705 RMS 0.000007636 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. ITU= 0 Eigenvalues --- 0.00081 0.01111 0.04541 0.05743 0.05778 Eigenvalues --- 0.12325 0.12634 0.13868 0.16263 0.21668 Eigenvalues --- 0.23766 0.32789 0.33701 0.34249 0.35638 Eigenvalues --- 0.40931 0.52188 0.92367 Angle between quadratic step and forces= 79.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00066013 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27417 0.00000 0.00000 0.00000 0.00000 2.27418 R2 2.57717 -0.00002 0.00000 -0.00006 -0.00006 2.57711 R3 2.86957 0.00000 0.00000 0.00003 0.00003 2.86960 R4 1.82861 -0.00001 0.00000 -0.00002 -0.00002 1.82859 R5 2.07051 0.00001 0.00000 0.00002 0.00002 2.07054 R6 2.05797 0.00000 0.00000 -0.00001 -0.00001 2.05796 R7 2.07057 -0.00001 0.00000 -0.00003 -0.00003 2.07054 A1 2.09400 0.00001 0.00000 0.00007 0.00007 2.09406 A2 2.17697 -0.00002 0.00000 -0.00009 -0.00009 2.17689 A3 2.01222 0.00000 0.00000 0.00002 0.00002 2.01224 A4 1.92505 -0.00001 0.00000 -0.00004 -0.00004 1.92500 A5 1.93138 0.00000 0.00000 -0.00004 -0.00004 1.93133 A6 1.90585 0.00000 0.00000 0.00000 0.00000 1.90585 A7 1.93128 0.00000 0.00000 0.00006 0.00006 1.93133 A8 1.90631 0.00000 0.00000 -0.00003 -0.00003 1.90629 A9 1.88239 0.00000 0.00000 -0.00001 -0.00001 1.88238 A10 1.90626 0.00000 0.00000 0.00003 0.00003 1.90629 D1 -3.14139 0.00000 0.00000 -0.00021 -0.00021 3.14159 D2 0.00037 -0.00001 0.00000 -0.00037 -0.00037 0.00000 D3 -2.10006 -0.00001 0.00000 0.00122 0.00122 -2.09884 D4 -0.00116 0.00000 0.00000 0.00116 0.00116 0.00000 D5 2.09761 0.00000 0.00000 0.00122 0.00122 2.09884 D6 1.04136 0.00001 0.00000 0.00139 0.00139 1.04275 D7 3.14026 0.00001 0.00000 0.00133 0.00133 3.14159 D8 -1.04416 0.00001 0.00000 0.00140 0.00140 -1.04276 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001389 0.001800 YES RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-1.108190D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2034 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3638 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5185 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9677 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0957 -DE/DX = 0.0 ! ! R6 R(5,7) 1.089 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9771 -DE/DX = 0.0 ! ! A2 A(2,1,5) 124.7312 -DE/DX = 0.0 ! ! A3 A(3,1,5) 115.2917 -DE/DX = 0.0 ! ! A4 A(1,3,4) 110.297 -DE/DX = 0.0 ! ! A5 A(1,5,6) 110.6597 -DE/DX = 0.0 ! ! A6 A(1,5,7) 109.1974 -DE/DX = 0.0 ! ! A7 A(1,5,8) 110.6539 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.2238 -DE/DX = 0.0 ! ! A9 A(6,5,8) 107.8533 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.2207 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0117 -DE/DX = 0.0 ! ! D2 D(5,1,3,4) 0.0214 -DE/DX = 0.0 ! ! D3 D(2,1,5,6) -120.3244 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) -0.0663 -DE/DX = 0.0 ! ! D5 D(2,1,5,8) 120.1844 -DE/DX = 0.0 ! ! D6 D(3,1,5,6) 59.6654 -DE/DX = 0.0 ! ! D7 D(3,1,5,7) 179.9235 -DE/DX = 0.0 ! ! D8 D(3,1,5,8) -59.8258 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-146|Freq|RB3LYP|6-31G(d,p)|C2H4O2|TW2115|18 -Feb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Title Card Required||0,1|C,-0.0916652438,0.1696217061,- 0.0750414936|O,-0.3500673393,1.3259409917,-0.2858101992|O,-1.097884276 7,-0.7245204882,0.1438735753|H,-0.7343170833,-1.6080419032,0.297402135 6|C,1.311618804,-0.4087764044,-0.0289378674|H,1.4320656152,-1.19177391 02,-0.7858355427|H,2.0326577541,0.3854623561,-0.2167612598|H,1.5136890 799,-0.8550462279,0.9511444317||Version=EM64W-G09RevD.01|State=1-A|HF= -229.0816915|RMSD=3.397e-009|RMSF=1.289e-005|ZeroPoint=0.061641|Therma l=0.0662234|Dipole=0.8866038,-1.4168392,0.2319872|DipoleDeriv=1.414643 6,0.2403381,-0.0994279,0.1449326,1.6048227,-0.2635381,-0.0809996,-0.26 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1774,0.09316502,0.00138539,0.00171183,0.00174113,-0.00015102,-0.002036 10,-0.00037676,-0.00057266,-0.00070134,0.00092992,-0.00078818,-0.00032 881,-0.00053666,-0.04236771,0.09756038,-0.25928969,-0.00397066,0.01005 347,-0.01925387,-0.00056784,0.00047279,-0.00350527,0.04703269,-0.10673 222,0.28029119||0.00003619,0.00002303,0.00002593,-0.00001438,-0.000004 13,-0.00000774,-0.00001528,-0.00000212,-0.00001494,0.00000045,-0.00001 081,0.00000500,-0.00000880,-0.00000965,-0.00001675,-0.00000093,0.00000 394,0.00000393,0.00000067,0.00000235,-0.00000399,0.00000208,-0.0000026 1,0.00000857|||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 16:43:30 2016.