Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6932. 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_ACETIC_OPTF_POP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- 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 1.5171 -0.99641 0.87366 H 1.5171 -0.99641 -0.87366 H 2.04485 0.42176 0. 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) 119.9989 estimate D2E/DX2 ! ! D4 D(2,1,5,7) -119.9989 estimate D2E/DX2 ! ! D5 D(2,1,5,8) 0.0 estimate D2E/DX2 ! ! D6 D(3,1,5,6) -60.0011 estimate D2E/DX2 ! ! D7 D(3,1,5,7) 60.0011 estimate D2E/DX2 ! ! D8 D(3,1,5,8) 180.0 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 1.517101 -0.996414 0.873661 7 1 0 1.517101 -0.996414 -0.873661 8 1 0 2.044850 0.421765 0.000000 --------------------------------------------------------------------- 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 3.114252 2.848184 2.616218 1.070000 7 H 2.148263 3.114252 2.848184 2.616218 1.070000 8 H 2.148263 2.531396 3.444467 3.578028 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 CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.161671 0.000000 2 8 0 0.465737 1.330713 0.000000 3 8 0 -1.415506 -0.041414 0.000000 4 1 0 -1.604195 -0.982688 0.000000 5 6 0 0.949201 -1.051019 0.000000 6 1 0 0.771854 -1.642765 0.873661 7 1 0 0.771854 -1.642765 -0.873661 8 1 0 1.963433 -0.710088 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4412594 8.8567903 4.9360034 Standard basis: 6-31G(d,p) (6D, 7F) There are 57 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 57 symmetry adapted basis functions of A' symmetry. There are 23 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 117.2105979129 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 7.43D-03 NBF= 57 23 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 57 23 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=8018407. 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) = -229.070777812 A.U. after 13 cycles NFock= 13 Conv=0.73D-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 -- -19.19972 -19.14075 -10.33540 -10.21171 -1.07389 Alpha occ. eigenvalues -- -0.99929 -0.76200 -0.60689 -0.51279 -0.46745 Alpha occ. eigenvalues -- -0.46178 -0.41475 -0.39252 -0.38256 -0.31163 Alpha occ. eigenvalues -- -0.26924 Alpha virt. eigenvalues -- -0.00979 0.05050 0.11987 0.14509 0.15737 Alpha virt. eigenvalues -- 0.16010 0.27609 0.31763 0.51418 0.51802 Alpha virt. eigenvalues -- 0.57301 0.58169 0.60846 0.62643 0.72955 Alpha virt. eigenvalues -- 0.77626 0.83352 0.85270 0.88313 0.91605 Alpha virt. eigenvalues -- 0.92413 0.97316 1.01662 1.07935 1.10386 Alpha virt. eigenvalues -- 1.28813 1.31475 1.35243 1.40267 1.47617 Alpha virt. eigenvalues -- 1.55739 1.70269 1.71376 1.72167 1.75231 Alpha virt. eigenvalues -- 1.85842 1.87465 1.97421 2.01389 2.04657 Alpha virt. eigenvalues -- 2.05911 2.15911 2.18346 2.26598 2.35686 Alpha virt. eigenvalues -- 2.46046 2.48448 2.51826 2.54627 2.64829 Alpha virt. eigenvalues -- 2.67282 2.77657 2.84945 2.88525 3.00316 Alpha virt. eigenvalues -- 3.07441 3.23656 3.43316 3.44250 3.45149 Alpha virt. eigenvalues -- 3.88556 4.00494 4.15820 4.53751 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19972 -19.14075 -10.33540 -10.21171 -1.07389 1 1 C 1S -0.00001 0.00000 0.99300 -0.00093 -0.10237 2 2S 0.00015 0.00051 0.04722 -0.00029 0.20137 3 2PX -0.00039 0.00002 -0.00056 -0.00009 -0.06271 4 2PY 0.00003 0.00012 0.00021 0.00007 0.04263 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00136 -0.00249 -0.00819 0.00443 0.05708 7 3PX 0.00217 -0.00109 -0.00198 0.00247 0.02840 8 3PY -0.00058 -0.00327 0.00394 -0.00253 -0.03451 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00026 -0.00009 -0.00854 -0.00036 0.00872 11 4YY -0.00002 -0.00058 -0.00839 -0.00039 -0.00047 12 4ZZ 0.00002 -0.00003 -0.00928 -0.00020 -0.01685 13 4XY 0.00002 -0.00027 0.00037 0.00020 0.01222 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 -0.00003 0.99278 -0.00009 -0.00004 -0.08438 17 2S 0.00003 0.02559 0.00032 -0.00022 0.18324 18 2PX 0.00002 -0.00041 -0.00005 0.00003 -0.03452 19 2PY -0.00003 -0.00096 0.00005 0.00003 -0.06986 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00018 0.01361 -0.00219 0.00069 0.17805 22 3PX -0.00038 -0.00059 0.00122 -0.00052 -0.02297 23 3PY 0.00012 -0.00142 0.00117 -0.00006 -0.02665 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00002 -0.00801 0.00006 -0.00004 -0.00176 26 4YY -0.00006 -0.00772 -0.00008 -0.00008 0.00367 27 4ZZ 0.00005 -0.00808 0.00034 -0.00023 -0.00313 28 4XY 0.00003 0.00016 -0.00029 0.00007 0.00721 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 0.99277 0.00004 -0.00002 -0.00005 -0.17840 32 2S 0.02585 0.00010 0.00024 -0.00023 0.39259 33 2PX 0.00050 0.00003 -0.00007 -0.00009 0.07602 34 2PY -0.00096 -0.00003 0.00008 -0.00002 -0.06384 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01238 -0.00046 -0.00051 0.00089 0.38506 37 3PX 0.00067 -0.00020 -0.00100 0.00044 0.05016 38 3PY 0.00021 0.00040 -0.00085 0.00051 -0.01287 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00810 0.00000 -0.00069 -0.00006 0.00978 41 4YY -0.00787 -0.00002 0.00013 -0.00016 -0.00298 42 4ZZ -0.00805 0.00007 0.00027 -0.00023 -0.00912 43 4XY 0.00006 -0.00004 -0.00023 0.00005 0.00166 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 0.00023 0.00012 -0.00009 0.00003 0.12294 47 2S -0.00124 -0.00015 0.00014 0.00036 0.00972 48 3PX -0.00012 -0.00008 0.00022 0.00003 0.00544 49 3PY -0.00025 0.00004 0.00001 0.00006 0.01959 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 C 1S 0.00002 0.00002 0.00065 0.99290 -0.01662 52 2S 0.00014 0.00012 -0.00028 0.05038 0.03183 53 2PX 0.00003 -0.00003 0.00013 -0.00016 -0.01620 54 2PY -0.00001 -0.00001 -0.00017 -0.00006 0.01686 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S -0.00120 -0.00071 0.00477 -0.01828 -0.00897 57 3PX -0.00013 0.00095 -0.00172 0.00101 0.00045 58 3PY -0.00059 0.00011 0.00202 -0.00130 -0.00959 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XX 0.00002 0.00000 -0.00033 -0.00913 0.00235 61 4YY -0.00003 -0.00001 -0.00039 -0.00919 0.00256 62 4ZZ 0.00005 0.00005 -0.00025 -0.00898 -0.00105 63 4XY 0.00000 0.00003 0.00011 0.00015 -0.00419 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 0.00003 -0.00018 -0.00011 0.00690 67 2S 0.00006 0.00011 0.00031 0.00277 0.00058 68 3PX -0.00001 -0.00002 0.00000 -0.00006 -0.00008 69 3PY 0.00003 -0.00004 0.00007 -0.00007 0.00068 70 3PZ 0.00001 -0.00001 -0.00007 0.00017 -0.00062 71 7 H 1S -0.00001 0.00003 -0.00018 -0.00011 0.00690 72 2S 0.00006 0.00011 0.00031 0.00277 0.00058 73 3PX -0.00001 -0.00002 0.00000 -0.00006 -0.00008 74 3PY 0.00003 -0.00004 0.00007 -0.00007 0.00068 75 3PZ -0.00001 0.00001 0.00007 -0.00017 0.00062 76 8 H 1S 0.00009 0.00001 -0.00013 -0.00006 0.00711 77 2S 0.00020 -0.00048 0.00017 0.00277 0.00210 78 3PX 0.00000 0.00001 -0.00007 0.00011 -0.00081 79 3PY -0.00002 0.00005 -0.00004 0.00008 0.00005 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.99929 -0.76200 -0.60689 -0.51279 -0.46745 1 1 C 1S -0.06907 -0.06021 -0.10896 0.08545 0.00000 2 2S 0.14210 0.12618 0.24577 -0.19676 0.00000 3 2PX 0.12460 0.07198 -0.19470 -0.21646 0.00000 4 2PY 0.16908 -0.16120 -0.04466 0.16357 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.23344 6 3S 0.04994 0.08479 0.21183 -0.16159 0.00000 7 3PX -0.01390 0.00356 -0.02916 -0.05605 0.00000 8 3PY -0.02314 -0.03570 -0.03682 0.09451 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11696 10 4XX -0.02164 -0.00002 0.01038 0.01497 0.00000 11 4YY 0.02021 0.00005 -0.01891 0.00179 0.00000 12 4ZZ -0.01161 -0.00472 -0.01135 0.00478 0.00000 13 4XY 0.00971 -0.01438 -0.00733 -0.00523 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00223 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00403 16 2 O 1S -0.17706 0.04589 0.06358 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-0.00001 0.00009 0.00109 0.00003 0.00009 69 3PY -0.00009 0.00096 0.00003 0.00000 0.00167 70 3PZ -0.00020 0.00204 0.00013 0.00174 0.00039 71 7 H 1S -0.00202 0.03090 0.00293 0.03153 0.06802 72 2S -0.00074 0.01227 0.00159 0.01905 0.03969 73 3PX -0.00001 0.00009 0.00109 0.00003 0.00009 74 3PY -0.00009 0.00096 0.00003 0.00000 0.00167 75 3PZ -0.00020 0.00204 0.00013 0.00174 0.00039 76 8 H 1S -0.00212 0.03341 0.09120 0.01154 0.00000 77 2S -0.00090 0.01486 0.04982 0.00440 0.00000 78 3PX -0.00025 0.00276 0.00198 0.00053 0.00000 79 3PY -0.00004 0.00038 0.00069 0.00052 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00122 56 57 58 59 60 56 3S 0.37658 57 3PX 0.00000 0.08808 58 3PY 0.00000 0.00000 0.09987 59 3PZ 0.00000 0.00000 0.00000 0.07649 60 4XX -0.00258 0.00000 0.00000 0.00000 0.00126 61 4YY -0.00503 0.00000 0.00000 0.00000 0.00003 62 4ZZ -0.00458 0.00000 0.00000 0.00000 -0.00014 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 0.03265 0.00215 0.01919 0.03868 -0.00117 67 2S -0.00134 0.00172 0.01995 0.03460 -0.00228 68 3PX 0.00002 0.00068 0.00001 0.00002 -0.00001 69 3PY 0.00063 0.00001 0.00022 0.00032 0.00000 70 3PZ 0.00098 0.00004 0.00037 -0.00003 -0.00006 71 7 H 1S 0.03265 0.00215 0.01919 0.03868 -0.00117 72 2S -0.00134 0.00172 0.01995 0.03460 -0.00228 73 3PX 0.00002 0.00068 0.00001 0.00002 -0.00001 74 3PY 0.00063 0.00001 0.00022 0.00032 0.00000 75 3PZ 0.00098 0.00004 0.00037 -0.00003 -0.00006 76 8 H 1S 0.04105 0.05581 0.00635 0.00000 0.00367 77 2S 0.00207 0.04842 0.00232 0.00000 0.00316 78 3PX 0.00146 0.00004 0.00011 0.00000 0.00003 79 3PY 0.00018 0.00013 0.00040 0.00000 -0.00002 80 3PZ 0.00000 0.00000 0.00000 0.00066 0.00000 61 62 63 64 65 61 4YY 0.00072 62 4ZZ 0.00010 0.00100 63 4XY 0.00000 0.00000 0.00089 64 4XZ 0.00000 0.00000 0.00000 0.00024 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104 66 6 H 1S -0.00064 0.00143 0.00013 0.00037 0.00279 67 2S -0.00020 0.00196 0.00003 0.00007 0.00057 68 3PX -0.00001 -0.00001 -0.00004 0.00000 0.00001 69 3PY 0.00000 -0.00007 0.00000 0.00001 0.00001 70 3PZ -0.00006 0.00002 0.00001 0.00000 0.00002 71 7 H 1S -0.00064 0.00143 0.00013 0.00037 0.00279 72 2S -0.00020 0.00196 0.00003 0.00007 0.00057 73 3PX -0.00001 -0.00001 -0.00004 0.00000 0.00001 74 3PY 0.00000 -0.00007 0.00000 0.00001 0.00001 75 3PZ -0.00006 0.00002 0.00001 0.00000 0.00002 76 8 H 1S -0.00106 -0.00115 0.00116 0.00000 0.00000 77 2S -0.00150 -0.00200 0.00023 0.00000 0.00000 78 3PX -0.00005 -0.00005 0.00003 0.00000 0.00000 79 3PY 0.00001 0.00000 -0.00005 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 -0.00005 -0.00003 66 67 68 69 70 66 6 H 1S 0.21645 67 2S 0.10571 0.13720 68 3PX 0.00000 0.00000 0.00016 69 3PY 0.00000 0.00000 0.00000 0.00026 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 71 7 H 1S -0.00038 -0.00604 0.00000 0.00000 0.00012 72 2S -0.00604 -0.01698 0.00000 0.00000 0.00024 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00012 0.00024 0.00000 0.00000 0.00001 76 8 H 1S -0.00041 -0.00628 0.00008 0.00003 0.00000 77 2S -0.00466 -0.01176 0.00027 0.00003 -0.00005 78 3PX 0.00003 -0.00004 0.00000 0.00000 0.00000 79 3PY 0.00003 0.00008 0.00000 0.00000 0.00000 80 3PZ 0.00005 0.00018 0.00000 0.00000 0.00000 71 72 73 74 75 71 7 H 1S 0.21645 72 2S 0.10571 0.13720 73 3PX 0.00000 0.00000 0.00016 74 3PY 0.00000 0.00000 0.00000 0.00026 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 76 8 H 1S -0.00041 -0.00628 0.00008 0.00003 0.00000 77 2S -0.00466 -0.01176 0.00027 0.00003 -0.00005 78 3PX 0.00003 -0.00004 0.00000 0.00000 0.00000 79 3PY 0.00003 0.00008 0.00000 0.00000 0.00000 80 3PZ 0.00005 0.00018 0.00000 0.00000 0.00000 76 77 78 79 80 76 8 H 1S 0.21494 77 2S 0.09401 0.11414 78 3PX 0.00000 0.00000 0.00043 79 3PY 0.00000 0.00000 0.00000 0.00018 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.73186 3 2PX 0.62106 4 2PY 0.74584 5 2PZ 0.48485 6 3S 0.34899 7 3PX 0.07284 8 3PY 0.08392 9 3PZ 0.29564 10 4XX 0.01103 11 4YY 0.01610 12 4ZZ -0.02808 13 4XY 0.03469 14 4XZ 0.01238 15 4YZ 0.01403 16 2 O 1S 1.99266 17 2S 0.91656 18 2PX 1.07737 19 2PY 0.93359 20 2PZ 0.82395 21 3S 1.04243 22 3PX 0.64530 23 3PY 0.45416 24 3PZ 0.55750 25 4XX -0.01262 26 4YY -0.00058 27 4ZZ -0.00902 28 4XY 0.00747 29 4XZ 0.00128 30 4YZ 0.00849 31 3 O 1S 1.99251 32 2S 0.90946 33 2PX 0.88774 34 2PY 0.91713 35 2PZ 1.08823 36 3S 0.97339 37 3PX 0.50309 38 3PY 0.48699 39 3PZ 0.72668 40 4XX 0.01017 41 4YY -0.00377 42 4ZZ -0.01162 43 4XY 0.00232 44 4XZ 0.00348 45 4YZ 0.00121 46 4 H 1S 0.49924 47 2S 0.14326 48 3PX 0.00770 49 3PY 0.02166 50 3PZ 0.01015 51 5 C 1S 1.99195 52 2S 0.68719 53 2PX 0.71688 54 2PY 0.70546 55 2PZ 0.73220 56 3S 0.62584 57 3PX 0.32615 58 3PY 0.29967 59 3PZ 0.32531 60 4XX -0.00623 61 4YY -0.01120 62 4ZZ -0.00910 63 4XY 0.00748 64 4XZ 0.00162 65 4YZ 0.00872 66 6 H 1S 0.53326 67 2S 0.31363 68 3PX 0.00257 69 3PY 0.00419 70 3PZ 0.00606 71 7 H 1S 0.53326 72 2S 0.31363 73 3PX 0.00257 74 3PY 0.00419 75 3PZ 0.00606 76 8 H 1S 0.53050 77 2S 0.29122 78 3PX 0.00707 79 3PY 0.00281 80 3PZ 0.00240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.419774 0.557136 0.224126 -0.012473 0.314181 -0.023960 2 O 0.557136 8.014158 -0.061101 0.003970 -0.083117 0.001398 3 O 0.224126 -0.061101 8.129274 0.268589 -0.081445 0.002403 4 H -0.012473 0.003970 0.268589 0.420818 0.000809 0.000197 5 C 0.314181 -0.083117 -0.081445 0.000809 5.150260 0.364949 6 H -0.023960 0.001398 0.002403 0.000197 0.364949 0.565872 7 H -0.023960 0.001398 0.002403 0.000197 0.364949 -0.028727 8 H -0.017773 0.004712 0.002778 -0.000098 0.371341 -0.022414 7 8 1 C -0.023960 -0.017773 2 O 0.001398 0.004712 3 O 0.002403 0.002778 4 H 0.000197 -0.000098 5 C 0.364949 0.371341 6 H -0.028727 -0.022414 7 H 0.565872 -0.022414 8 H -0.022414 0.517857 Mulliken charges: 1 1 C 0.562948 2 O -0.438555 3 O -0.487028 4 H 0.317992 5 C -0.401927 6 H 0.140281 7 H 0.140281 8 H 0.166008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.562948 2 O -0.438555 3 O -0.169037 5 C 0.044643 Electronic spatial extent (au): = 266.8510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0318 Y= -4.4201 Z= 0.0000 Tot= 4.4202 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8912 YY= -24.3065 ZZ= -22.8178 XY= 1.0445 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4473 YY= -0.9680 ZZ= 0.5207 XY= 1.0445 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5790 YYY= -4.5078 ZZZ= 0.0000 XYY= -5.5925 XXY= -5.1794 XXZ= 0.0000 XZZ= -0.9360 YZZ= 0.1889 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.2538 YYYY= -144.0612 ZZZZ= -25.2775 XXXY= 17.5992 XXXZ= 0.0000 YYYX= 12.0890 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.2988 XXZZ= -29.9247 YYZZ= -25.6376 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.1788 N-N= 1.172105979129D+02 E-N=-7.711853576477D+02 KE= 2.268242892984D+02 Symmetry A' KE= 2.165577375747D+02 Symmetry A" KE= 1.026655172368D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.199718 29.028928 2 O -19.140754 29.030532 3 O -10.335399 15.891480 4 O -10.211709 15.880530 5 O -1.073893 2.502353 6 O -0.999290 2.740032 7 O -0.761998 1.479216 8 O -0.606894 2.028682 9 O -0.512791 1.651842 10 O -0.467452 1.098919 11 O -0.461777 1.573456 12 O -0.414754 1.943178 13 O -0.392519 1.712958 14 O -0.382558 2.140746 15 O -0.311628 2.321398 16 O -0.269238 2.387894 17 V -0.009790 2.112510 18 V 0.050496 1.242088 19 V 0.119873 1.087104 20 V 0.145095 1.593900 21 V 0.157373 0.982814 22 V 0.160096 1.883019 23 V 0.276085 2.199387 24 V 0.317632 1.914879 25 V 0.514185 1.815393 26 V 0.518021 2.263729 27 V 0.573014 1.989553 28 V 0.581690 1.967327 29 V 0.608463 1.908464 30 V 0.626427 3.045275 31 V 0.729549 2.367870 32 V 0.776262 2.643337 33 V 0.833519 2.503896 34 V 0.852699 2.414345 35 V 0.883132 2.641119 36 V 0.916047 2.597119 37 V 0.924132 3.475613 38 V 0.973164 2.962636 39 V 1.016620 3.371470 40 V 1.079354 3.092168 41 V 1.103864 2.345225 42 V 1.288130 2.401145 43 V 1.314754 2.558941 44 V 1.352430 2.676621 45 V 1.402674 2.551857 46 V 1.476169 2.773412 47 V 1.557387 2.577603 48 V 1.702690 2.992570 49 V 1.713759 2.788023 50 V 1.721674 3.151640 51 V 1.752312 3.009790 52 V 1.858419 2.928768 53 V 1.874651 3.034929 54 V 1.974206 3.274412 55 V 2.013885 2.850974 56 V 2.046575 3.388491 57 V 2.059107 3.215881 58 V 2.159108 3.341190 59 V 2.183459 3.282031 60 V 2.265980 3.678347 61 V 2.356862 3.822202 62 V 2.460457 3.648688 63 V 2.484478 3.547743 64 V 2.518263 3.714501 65 V 2.546275 4.355489 66 V 2.648293 3.647870 67 V 2.672816 3.850908 68 V 2.776568 3.973675 69 V 2.849451 4.658211 70 V 2.885252 3.938219 71 V 3.003161 4.425931 72 V 3.074406 4.722586 73 V 3.236562 5.026879 74 V 3.433164 5.207404 75 V 3.442497 5.960483 76 V 3.451490 5.503420 77 V 3.885562 9.809600 78 V 4.004936 10.408243 79 V 4.158196 10.038073 80 V 4.537513 10.157652 Total kinetic energy from orbitals= 2.268242892984D+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) 0.84311 -0.23179 3 C 1 S Ryd( 3S) 0.00402 1.24690 4 C 1 S Ryd( 4S) 0.00028 3.49808 5 C 1 px Val( 2p) 0.72997 -0.04637 6 C 1 px Ryd( 3p) 0.00819 0.72390 7 C 1 py Val( 2p) 0.81696 -0.02711 8 C 1 py Ryd( 3p) 0.01566 0.68076 9 C 1 pz Val( 2p) 0.76503 -0.13881 10 C 1 pz Ryd( 3p) 0.00219 0.57160 11 C 1 dxy Ryd( 3d) 0.00269 2.49850 12 C 1 dxz Ryd( 3d) 0.00158 1.93575 13 C 1 dyz Ryd( 3d) 0.00140 2.12645 14 C 1 dx2y2 Ryd( 3d) 0.00329 2.45115 15 C 1 dz2 Ryd( 3d) 0.00043 2.26763 16 O 2 S Cor( 1S) 1.99981 -18.89114 17 O 2 S Val( 2S) 1.73153 -0.90060 18 O 2 S Ryd( 3S) 0.00104 1.65242 19 O 2 S Ryd( 4S) 0.00007 3.49968 20 O 2 px Val( 2p) 1.79856 -0.25469 21 O 2 px Ryd( 3p) 0.00157 1.12575 22 O 2 py Val( 2p) 1.61091 -0.28717 23 O 2 py Ryd( 3p) 0.00038 1.19332 24 O 2 pz Val( 2p) 1.40757 -0.23656 25 O 2 pz Ryd( 3p) 0.00048 1.00571 26 O 2 dxy Ryd( 3d) 0.00468 2.13148 27 O 2 dxz Ryd( 3d) 0.00051 1.82526 28 O 2 dyz Ryd( 3d) 0.00379 1.85006 29 O 2 dx2y2 Ryd( 3d) 0.00428 2.15101 30 O 2 dz2 Ryd( 3d) 0.00128 1.99288 31 O 3 S Cor( 1S) 1.99980 -19.01798 32 O 3 S Val( 2S) 1.71121 -0.92589 33 O 3 S Ryd( 3S) 0.00147 1.75263 34 O 3 S Ryd( 4S) 0.00003 3.79540 35 O 3 px Val( 2p) 1.54660 -0.33244 36 O 3 px Ryd( 3p) 0.00194 0.97134 37 O 3 py Val( 2p) 1.60435 -0.31775 38 O 3 py Ryd( 3p) 0.00104 1.22688 39 O 3 pz Val( 2p) 1.84001 -0.32654 40 O 3 pz Ryd( 3p) 0.00073 0.93910 41 O 3 dxy Ryd( 3d) 0.00133 2.21943 42 O 3 dxz Ryd( 3d) 0.00113 1.91677 43 O 3 dyz Ryd( 3d) 0.00121 1.90696 44 O 3 dx2y2 Ryd( 3d) 0.00144 2.74723 45 O 3 dz2 Ryd( 3d) 0.00098 2.18965 46 H 4 S Val( 1S) 0.50468 0.11996 47 H 4 S Ryd( 2S) 0.00093 0.59925 48 H 4 px Ryd( 2p) 0.00063 2.38862 49 H 4 py Ryd( 2p) 0.00114 3.02879 50 H 4 pz Ryd( 2p) 0.00102 2.25484 51 C 5 S Cor( 1S) 1.99932 -10.08118 52 C 5 S Val( 2S) 1.13967 -0.29991 53 C 5 S Ryd( 3S) 0.00028 1.26152 54 C 5 S Ryd( 4S) 0.00001 4.27578 55 C 5 px Val( 2p) 1.22156 -0.12141 56 C 5 px Ryd( 3p) 0.00121 0.58987 57 C 5 py Val( 2p) 1.17236 -0.12009 58 C 5 py Ryd( 3p) 0.00105 0.56088 59 C 5 pz Val( 2p) 1.25508 -0.11248 60 C 5 pz Ryd( 3p) 0.00005 0.59686 61 C 5 dxy Ryd( 3d) 0.00081 2.29487 62 C 5 dxz Ryd( 3d) 0.00021 2.03957 63 C 5 dyz Ryd( 3d) 0.00074 2.46915 64 C 5 dx2y2 Ryd( 3d) 0.00052 2.29688 65 C 5 dz2 Ryd( 3d) 0.00055 2.37763 66 H 6 S Val( 1S) 0.74736 0.06923 67 H 6 S Ryd( 2S) 0.00097 0.60949 68 H 6 px Ryd( 2p) 0.00008 2.30962 69 H 6 py Ryd( 2p) 0.00019 2.52912 70 H 6 pz Ryd( 2p) 0.00028 2.79315 71 H 7 S Val( 1S) 0.74736 0.06923 72 H 7 S Ryd( 2S) 0.00097 0.60949 73 H 7 px Ryd( 2p) 0.00008 2.30962 74 H 7 py Ryd( 2p) 0.00019 2.52912 75 H 7 pz Ryd( 2p) 0.00028 2.79315 76 H 8 S Val( 1S) 0.72470 0.09791 77 H 8 S Ryd( 2S) 0.00124 0.61133 78 H 8 px Ryd( 2p) 0.00030 2.96609 79 H 8 py Ryd( 2p) 0.00013 2.37547 80 H 8 pz Ryd( 2p) 0.00006 2.31534 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.80572 1.99949 3.15506 0.03973 5.19428 O 2 -0.56645 1.99981 6.54857 0.01807 8.56645 O 3 -0.71328 1.99980 6.70218 0.01130 8.71328 H 4 0.49160 0.00000 0.50468 0.00372 0.50840 C 5 -0.79340 1.99932 4.78867 0.00541 6.79340 H 6 0.25112 0.00000 0.74736 0.00152 0.74888 H 7 0.25112 0.00000 0.74736 0.00152 0.74888 H 8 0.27357 0.00000 0.72470 0.00173 0.72643 ======================================================================= * Total * 0.00000 7.99842 23.91857 0.08300 32.00000 Natural Population -------------------------------------------------------- Core 7.99842 ( 99.9803% of 8) Valence 23.91857 ( 99.6607% of 24) Natural Minimal Basis 31.91700 ( 99.7406% of 32) Natural Rydberg Basis 0.08300 ( 0.2594% 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( 0.75) H 7 1S( 0.75) H 8 1S( 0.72) 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 31.28748 0.71252 4 9 0 3 3 2 0.16 2(2) 1.90 30.36249 1.63751 4 10 0 2 2 2 1.00 3(3) 1.90 30.86371 1.13629 4 9 0 3 3 2 0.16 4(4) 1.90 30.36249 1.63751 4 10 0 2 2 2 1.00 5(5) 1.90 30.86371 1.13629 4 9 0 3 3 2 0.16 6(6) 1.90 30.36249 1.63751 4 10 0 2 2 2 1.00 7(7) 1.90 30.86371 1.13629 4 9 0 3 3 2 0.16 8(8) 1.90 30.36249 1.63751 4 10 0 2 2 2 1.00 9(9) 1.90 30.86371 1.13629 4 9 0 3 3 2 0.16 10(1) 1.80 31.55892 0.44108 4 8 0 4 0 2 0.16 11(2) 1.80 31.55892 0.44108 4 8 0 4 0 2 0.16 12(1) 1.70 31.55892 0.44108 4 8 0 4 0 2 0.16 13(2) 1.70 31.55892 0.44108 4 8 0 4 0 2 0.16 14(1) 1.60 31.55892 0.44108 4 8 0 4 0 2 0.16 15(2) 1.60 31.55892 0.44108 4 8 0 4 0 2 0.16 16(1) 1.50 30.37185 1.62815 4 8 0 4 1 4 0.80 17(2) 1.50 31.55892 0.44108 4 8 0 4 0 2 0.16 18(3) 1.50 30.37185 1.62815 4 8 0 4 1 4 0.80 19(4) 1.50 31.55892 0.44108 4 8 0 4 0 2 0.16 20(1) 1.80 31.55892 0.44108 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 23.56050 ( 98.169% of 24) ================== ============================ Total Lewis 31.55892 ( 98.622% of 32) ----------------------------------------------------- Valence non-Lewis 0.39329 ( 1.229% of 32) Rydberg non-Lewis 0.04779 ( 0.149% of 32) ================== ============================ Total non-Lewis 0.44108 ( 1.378% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99634) BD ( 1) C 1 - O 2 ( 34.31%) 0.5857* C 1 s( 33.30%)p 2.00( 66.59%)d 0.00( 0.11%) -0.0001 0.5759 -0.0369 -0.0032 0.2583 0.0110 0.7714 0.0626 0.0000 0.0000 0.0188 0.0000 0.0000 -0.0260 -0.0109 ( 65.69%) 0.8105* O 2 s( 37.31%)p 1.67( 62.33%)d 0.01( 0.36%) 0.0000 0.6106 -0.0175 -0.0006 -0.3191 -0.0031 -0.7221 -0.0074 0.0000 0.0000 0.0386 0.0000 0.0000 -0.0367 -0.0277 2. (1.99123) BD ( 2) C 1 - O 2 ( 32.11%) 0.5667* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0414 0.0000 0.0170 0.0381 0.0000 0.0000 ( 67.89%) 0.8240* O 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0092 0.0000 -0.0191 -0.0513 0.0000 0.0000 3. (1.99556) BD ( 1) C 1 - O 3 ( 31.52%) 0.5614* C 1 s( 26.98%)p 2.70( 72.77%)d 0.01( 0.25%) -0.0001 0.5193 -0.0069 -0.0073 -0.8455 -0.0389 -0.1051 0.0183 0.0000 0.0000 0.0172 0.0000 0.0000 0.0424 -0.0189 ( 68.48%) 0.8275* O 3 s( 29.11%)p 2.43( 70.80%)d 0.00( 0.09%) 0.0000 0.5395 -0.0040 0.0027 0.8358 -0.0028 0.0972 0.0058 0.0000 0.0000 -0.0092 0.0000 0.0000 0.0227 -0.0168 4. (1.99414) BD ( 1) C 1 - C 5 ( 48.42%) 0.6959* C 1 s( 39.64%)p 1.52( 60.30%)d 0.00( 0.07%) 0.0000 0.6289 0.0292 0.0052 0.4625 0.0069 -0.6237 0.0093 0.0000 0.0000 -0.0226 0.0000 0.0000 -0.0117 -0.0045 ( 51.58%) 0.7182* C 5 s( 24.28%)p 3.12( 75.66%)d 0.00( 0.06%) 0.0001 0.4927 -0.0017 0.0006 -0.5476 -0.0008 0.6758 0.0010 0.0000 0.0000 -0.0216 0.0000 0.0000 -0.0014 -0.0105 5. (1.98803) BD ( 1) O 3 - H 4 ( 74.81%) 0.8650* O 3 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.08%) 0.0002 -0.4699 0.0141 -0.0014 0.2035 0.0336 0.8576 0.0173 0.0000 0.0000 0.0048 0.0000 0.0000 0.0207 0.0176 ( 25.19%) 0.5019* H 4 s( 99.79%)p 0.00( 0.21%) -0.9989 0.0029 -0.0100 -0.0450 0.0000 6. (1.97800) BD ( 1) C 5 - H 6 ( 62.39%) 0.7899* C 5 s( 24.62%)p 3.06( 75.33%)d 0.00( 0.05%) -0.0001 0.4962 0.0002 -0.0002 -0.1479 0.0132 -0.4812 -0.0072 0.7069 0.0013 0.0048 -0.0083 -0.0156 -0.0046 0.0109 ( 37.61%) 0.6133* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0006 0.0012 0.0124 -0.0177 7. (1.97800) BD ( 1) C 5 - H 7 ( 62.39%) 0.7899* C 5 s( 24.62%)p 3.06( 75.33%)d 0.00( 0.05%) -0.0001 0.4962 0.0002 -0.0002 -0.1479 0.0132 -0.4812 -0.0072 -0.7069 -0.0013 0.0048 0.0083 0.0156 -0.0046 0.0109 ( 37.61%) 0.6133* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0006 0.0012 0.0124 0.0177 8. (1.98507) BD ( 1) C 5 - H 8 ( 63.63%) 0.7977* C 5 s( 26.46%)p 2.78( 73.50%)d 0.00( 0.04%) -0.0002 0.5144 -0.0010 0.0000 0.8098 -0.0019 0.2814 -0.0097 0.0000 0.0000 0.0112 0.0000 0.0000 0.0131 -0.0099 ( 36.37%) 0.6031* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0010 -0.0201 -0.0072 0.0000 9. (1.99949) CR ( 1) C 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99980) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0002 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 -0.0001 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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.97927) LP ( 1) O 2 s( 62.31%)p 0.60( 37.65%)d 0.00( 0.04%) -0.0004 0.7893 0.0087 0.0001 0.1766 -0.0010 0.5876 0.0011 0.0000 0.0000 -0.0089 0.0000 0.0000 0.0128 0.0109 14. (1.85475) LP ( 2) O 2 s( 0.36%)p99.99( 99.40%)d 0.67( 0.24%) -0.0002 0.0602 0.0008 -0.0005 0.9296 -0.0087 -0.3601 0.0028 0.0000 0.0000 -0.0359 0.0000 0.0000 -0.0336 -0.0014 15. (1.97764) LP ( 1) O 3 s( 48.77%)p 1.05( 51.17%)d 0.00( 0.06%) -0.0001 0.6983 0.0067 -0.0024 -0.5088 0.0049 0.5028 -0.0034 0.0000 0.0000 0.0226 0.0000 0.0000 0.0019 0.0077 16. (1.84248) LP ( 2) O 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0106 0.0000 0.0243 -0.0252 0.0000 0.0000 17. (0.01524) RY*( 1) C 1 s( 15.58%)p 5.40( 84.15%)d 0.02( 0.26%) 0.0000 0.0472 0.3872 -0.0607 0.0057 -0.1551 0.0562 -0.9024 0.0000 0.0000 -0.0335 0.0000 0.0000 -0.0241 -0.0308 18. (0.01019) RY*( 2) C 1 s( 0.39%)p99.99( 72.38%)d69.24( 27.23%) 0.0000 0.0172 0.0593 0.0113 -0.0587 0.8429 0.0042 -0.0989 0.0000 0.0000 -0.3753 0.0000 0.0000 -0.3532 0.0816 19. (0.00254) RY*( 3) C 1 s( 0.00%)p 1.00( 3.14%)d30.86( 96.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0272 0.1751 0.0000 0.8262 0.5347 0.0000 0.0000 20. (0.00227) RY*( 4) C 1 s( 0.91%)p26.61( 24.14%)d82.63( 74.95%) 0.0000 -0.0053 -0.0386 0.0869 -0.0280 -0.4823 -0.0051 0.0892 0.0000 0.0000 -0.3386 0.0000 0.0000 -0.7875 0.1214 21. (0.00139) RY*( 5) C 1 s( 0.00%)p 1.00( 63.78%)d 0.57( 36.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0513 -0.7969 0.0000 -0.2002 0.5676 0.0000 0.0000 22. (0.00134) RY*( 6) C 1 s( 14.00%)p 0.45( 6.27%)d 5.70( 79.73%) 0.0000 -0.0061 0.3497 0.1328 0.0070 -0.1574 0.0382 0.1910 0.0000 0.0000 -0.7745 0.0000 0.0000 0.4323 -0.1022 23. (0.00031) RY*( 7) C 1 s( 77.32%)p 0.07( 5.07%)d 0.23( 17.60%) 0.0000 -0.0029 0.6570 0.5845 -0.0147 0.0646 0.0134 0.2148 0.0000 0.0000 0.3530 0.0000 0.0000 -0.1031 0.2019 24. (0.00006) RY*( 8) C 1 s( 83.58%)p 0.10( 8.11%)d 0.10( 8.31%) 25. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 33.26%)d 2.01( 66.74%) 26. (0.00000) RY*(10) C 1 s( 8.30%)p 0.03( 0.22%)d11.02( 91.48%) 27. (0.00158) RY*( 1) O 2 s( 1.08%)p90.52( 97.94%)d 0.91( 0.98%) 0.0000 -0.0028 0.1039 0.0042 -0.0114 -0.9372 0.0057 0.3176 0.0000 0.0000 -0.0108 0.0000 0.0000 -0.0980 -0.0086 28. (0.00060) RY*( 2) O 2 s( 79.69%)p 0.24( 19.05%)d 0.02( 1.26%) 0.0000 0.0048 0.8927 0.0071 -0.0066 0.2280 -0.0181 0.3717 0.0000 0.0000 0.0492 0.0000 0.0000 -0.0427 0.0914 29. (0.00047) RY*( 3) O 2 s( 0.00%)p 1.00( 96.11%)d 0.04( 3.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0045 0.9804 0.0000 -0.1396 0.1392 0.0000 0.0000 30. (0.00020) RY*( 4) O 2 s( 25.68%)p 0.06( 1.57%)d 2.83( 72.75%) 0.0000 -0.0183 0.0177 0.5061 0.0305 -0.0010 0.0395 -0.1148 0.0000 0.0000 0.7092 0.0000 0.0000 -0.3754 -0.2890 31. (0.00008) RY*( 5) O 2 s( 33.16%)p 1.91( 63.19%)d 0.11( 3.66%) 32. (0.00002) RY*( 6) O 2 s( 3.07%)p 1.32( 4.06%)d30.22( 92.87%) 33. (0.00001) RY*( 7) O 2 s( 0.00%)p 1.00( 2.02%)d48.42( 97.98%) 34. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 2.16%)d45.22( 97.84%) 35. (0.00000) RY*( 9) O 2 s( 55.25%)p 0.27( 14.75%)d 0.54( 30.00%) 36. (0.00000) RY*(10) O 2 s( 2.08%)p 0.03( 0.07%)d47.01( 97.85%) 37. (0.00140) RY*( 1) O 3 s( 79.42%)p 0.19( 14.90%)d 0.07( 5.68%) 0.0000 0.0036 0.8898 0.0504 -0.0036 -0.2837 -0.0106 0.2614 0.0000 0.0000 -0.1565 0.0000 0.0000 0.1504 0.0984 38. (0.00060) RY*( 2) O 3 s( 0.00%)p 1.00( 87.38%)d 0.14( 12.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0091 0.9347 0.0000 0.2716 0.2290 0.0000 0.0000 39. (0.00059) RY*( 3) O 3 s( 5.64%)p13.60( 76.67%)d 3.14( 17.69%) 0.0000 0.0022 0.2362 -0.0238 -0.0010 0.2863 0.0005 -0.8275 0.0000 0.0000 -0.3887 0.0000 0.0000 0.1535 0.0475 40. (0.00003) RY*( 4) O 3 s( 1.37%)p67.52( 92.55%)d 4.44( 6.08%) 41. (0.00004) RY*( 5) O 3 s( 2.28%)p 2.74( 6.24%)d40.17( 91.48%) 42. (0.00000) RY*( 6) O 3 s( 99.82%)p 0.00( 0.17%)d 0.00( 0.01%) 43. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 7.85%)d11.74( 92.15%) 44. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 4.90%)d19.43( 95.10%) 45. (0.00000) RY*( 9) O 3 s( 11.19%)p 0.82( 9.23%)d 7.11( 79.57%) 46. (0.00000) RY*(10) O 3 s( 0.30%)p 1.46( 0.44%)d99.99( 99.26%) 47. (0.00102) RY*( 1) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 48. (0.00099) RY*( 2) H 4 s( 90.76%)p 0.10( 9.24%) 0.0128 0.9526 0.1596 -0.2586 0.0000 49. (0.00065) RY*( 3) H 4 s( 5.26%)p18.02( 94.74%) -0.0020 0.2293 -0.9361 0.2667 0.0000 50. (0.00001) RY*( 4) H 4 s( 4.19%)p22.85( 95.81%) 51. (0.00105) RY*( 1) C 5 s( 0.04%)p99.99( 99.50%)d12.64( 0.47%) 0.0000 -0.0012 0.0154 0.0114 -0.0091 -0.6579 -0.0054 -0.7497 0.0000 0.0000 0.0156 0.0000 0.0000 0.0660 0.0076 52. (0.00088) RY*( 2) C 5 s( 27.25%)p 2.02( 55.17%)d 0.65( 17.58%) 0.0000 -0.0122 0.5206 -0.0369 -0.0024 0.5790 0.0074 -0.4651 0.0000 0.0000 -0.1230 0.0000 0.0000 0.3971 0.0546 53. (0.00020) RY*( 3) C 5 s( 0.00%)p 1.00( 13.17%)d 6.59( 86.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 0.3626 0.0000 -0.3500 0.8636 0.0000 0.0000 54. (0.00016) RY*( 4) C 5 s( 2.31%)p 7.01( 16.22%)d35.22( 81.47%) 0.0000 -0.0053 0.1425 0.0529 0.0017 0.2719 0.0184 -0.2966 0.0000 0.0000 0.4156 0.0000 0.0000 -0.8008 0.0249 55. (0.00006) RY*( 5) C 5 s( 70.90%)p 0.35( 24.75%)d 0.06( 4.35%) 56. (0.00003) RY*( 6) C 5 s( 0.00%)p 1.00( 67.85%)d 0.47( 32.15%) 57. (0.00003) RY*( 7) C 5 s( 3.89%)p 0.08( 0.32%)d24.64( 95.79%) 58. (0.00000) RY*( 8) C 5 s( 92.56%)p 0.04( 3.98%)d 0.04( 3.46%) 59. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 19.05%)d 4.25( 80.95%) 60. (0.00000) RY*(10) C 5 s( 3.08%)p 0.05( 0.16%)d31.39( 96.76%) 61. (0.00098) RY*( 1) H 6 s( 98.48%)p 0.02( 1.52%) -0.0005 0.9924 -0.0389 0.0940 0.0695 62. (0.00011) RY*( 2) H 6 s( 1.45%)p68.13( 98.55%) 0.0000 0.1203 0.1035 -0.8128 -0.5605 63. (0.00008) RY*( 3) H 6 s( 0.07%)p99.99( 99.93%) 64. (0.00000) RY*( 4) H 6 s( 0.05%)p99.99( 99.95%) 65. (0.00098) RY*( 1) H 7 s( 98.48%)p 0.02( 1.52%) -0.0005 0.9924 -0.0389 0.0940 -0.0695 66. (0.00011) RY*( 2) H 7 s( 1.45%)p68.13( 98.55%) 0.0000 0.1203 0.1035 -0.8128 0.5605 67. (0.00008) RY*( 3) H 7 s( 0.07%)p99.99( 99.93%) 68. (0.00000) RY*( 4) H 7 s( 0.05%)p99.99( 99.95%) 69. (0.00124) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0008 0.9999 0.0084 0.0054 0.0000 70. (0.00009) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00006) 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. (0.01863) BD*( 1) C 1 - O 2 ( 65.69%) 0.8105* C 1 s( 33.30%)p 2.00( 66.59%)d 0.00( 0.11%) -0.0001 0.5759 -0.0369 -0.0032 0.2583 0.0110 0.7714 0.0626 0.0000 0.0000 0.0188 0.0000 0.0000 -0.0260 -0.0109 ( 34.31%) -0.5857* O 2 s( 37.31%)p 1.67( 62.33%)d 0.01( 0.36%) 0.0000 0.6106 -0.0175 -0.0006 -0.3191 -0.0031 -0.7221 -0.0074 0.0000 0.0000 0.0386 0.0000 0.0000 -0.0367 -0.0277 74. (0.18690) BD*( 2) C 1 - O 2 ( 67.89%) 0.8240* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0414 0.0000 0.0170 0.0381 0.0000 0.0000 ( 32.11%) -0.5667* O 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0092 0.0000 -0.0191 -0.0513 0.0000 0.0000 75. (0.11143) BD*( 1) C 1 - O 3 ( 68.48%) 0.8275* C 1 s( 26.98%)p 2.70( 72.77%)d 0.01( 0.25%) -0.0001 0.5193 -0.0069 -0.0073 -0.8455 -0.0389 -0.1051 0.0183 0.0000 0.0000 0.0172 0.0000 0.0000 0.0424 -0.0189 ( 31.52%) -0.5614* O 3 s( 29.11%)p 2.43( 70.80%)d 0.00( 0.09%) 0.0000 0.5395 -0.0040 0.0027 0.8358 -0.0028 0.0972 0.0058 0.0000 0.0000 -0.0092 0.0000 0.0000 0.0227 -0.0168 76. (0.05252) BD*( 1) C 1 - C 5 ( 51.58%) 0.7182* C 1 s( 39.64%)p 1.52( 60.30%)d 0.00( 0.07%) 0.0000 0.6289 0.0292 0.0052 0.4625 0.0069 -0.6237 0.0093 0.0000 0.0000 -0.0226 0.0000 0.0000 -0.0117 -0.0045 ( 48.42%) -0.6959* C 5 s( 24.28%)p 3.12( 75.66%)d 0.00( 0.06%) 0.0001 0.4927 -0.0017 0.0006 -0.5476 -0.0008 0.6758 0.0010 0.0000 0.0000 -0.0216 0.0000 0.0000 -0.0014 -0.0105 77. (0.00672) BD*( 1) O 3 - H 4 ( 25.19%) 0.5019* O 3 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.08%) -0.0002 0.4699 -0.0141 0.0014 -0.2035 -0.0336 -0.8576 -0.0173 0.0000 0.0000 -0.0048 0.0000 0.0000 -0.0207 -0.0176 ( 74.81%) -0.8650* H 4 s( 99.79%)p 0.00( 0.21%) 0.9989 -0.0029 0.0100 0.0450 0.0000 78. (0.00611) BD*( 1) C 5 - H 6 ( 37.61%) 0.6133* C 5 s( 24.62%)p 3.06( 75.33%)d 0.00( 0.05%) 0.0001 -0.4962 -0.0002 0.0002 0.1479 -0.0132 0.4812 0.0072 -0.7069 -0.0013 -0.0048 0.0083 0.0156 0.0046 -0.0109 ( 62.39%) -0.7899* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0006 -0.0012 -0.0124 0.0177 79. (0.00611) BD*( 1) C 5 - H 7 ( 37.61%) 0.6133* C 5 s( 24.62%)p 3.06( 75.33%)d 0.00( 0.05%) 0.0001 -0.4962 -0.0002 0.0002 0.1479 -0.0132 0.4812 0.0072 0.7069 0.0013 -0.0048 -0.0083 -0.0156 0.0046 -0.0109 ( 62.39%) -0.7899* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0006 -0.0012 -0.0124 -0.0177 80. (0.00485) BD*( 1) C 5 - H 8 ( 36.37%) 0.6031* C 5 s( 26.46%)p 2.78( 73.50%)d 0.00( 0.04%) 0.0002 -0.5144 0.0010 0.0000 -0.8098 0.0019 -0.2814 0.0097 0.0000 0.0000 -0.0112 0.0000 0.0000 -0.0131 0.0099 ( 63.63%) -0.7977* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0010 0.0201 0.0072 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 2 90.0 68.3 90.0 72.1 3.8 90.0 246.2 2.1 2. BD ( 2) C 1 - O 2 90.0 68.3 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - O 3 90.0 188.2 90.0 185.6 2.6 90.0 7.0 1.1 5. BD ( 1) O 3 - H 4 90.0 258.7 90.0 254.8 3.8 -- -- -- 13. LP ( 1) O 2 -- -- 90.0 73.4 -- -- -- -- 14. LP ( 2) O 2 -- -- 90.0 338.8 -- -- -- -- 15. LP ( 1) O 3 -- -- 90.0 135.3 -- -- -- -- 16. LP ( 2) O 3 -- -- 0.0 0.0 -- -- -- -- 74. BD*( 2) C 1 - O 2 90.0 68.3 0.0 0.0 90.0 0.0 0.0 90.0 75. BD*( 1) C 1 - O 3 90.0 188.2 90.0 185.6 2.6 90.0 7.0 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 1.35 1.74 0.043 1. BD ( 1) C 1 - O 2 / 77. BD*( 1) O 3 - H 4 1.05 1.45 0.035 2. BD ( 2) C 1 - O 2 / 74. BD*( 2) C 1 - O 2 0.61 0.35 0.014 2. BD ( 2) C 1 - O 2 / 78. BD*( 1) C 5 - H 6 1.40 0.82 0.030 2. BD ( 2) C 1 - O 2 / 79. BD*( 1) C 5 - H 7 1.40 0.82 0.030 3. BD ( 1) C 1 - O 3 / 80. BD*( 1) C 5 - H 8 0.65 1.33 0.026 4. BD ( 1) C 1 - C 5 / 27. RY*( 1) O 2 1.10 1.80 0.040 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 1.95 0.044 5. BD ( 1) O 3 - H 4 / 22. RY*( 6) C 1 0.80 2.92 0.043 5. BD ( 1) O 3 - H 4 / 73. BD*( 1) C 1 - O 2 4.40 1.28 0.067 6. BD ( 1) C 5 - H 6 / 21. RY*( 5) C 1 0.54 1.63 0.027 6. BD ( 1) C 5 - H 6 / 73. BD*( 1) C 1 - O 2 1.69 1.06 0.038 6. BD ( 1) C 5 - H 6 / 74. BD*( 2) C 1 - O 2 3.93 0.53 0.043 7. BD ( 1) C 5 - H 7 / 21. RY*( 5) C 1 0.54 1.63 0.027 7. BD ( 1) C 5 - H 7 / 73. BD*( 1) C 1 - O 2 1.69 1.06 0.038 7. BD ( 1) C 5 - H 7 / 74. BD*( 2) C 1 - O 2 3.93 0.53 0.043 8. BD ( 1) C 5 - H 8 / 17. RY*( 1) C 1 0.81 1.27 0.029 8. BD ( 1) C 5 - H 8 / 73. BD*( 1) C 1 - O 2 0.56 1.05 0.022 8. BD ( 1) C 5 - H 8 / 75. BD*( 1) C 1 - O 3 5.05 0.78 0.058 9. CR ( 1) C 1 / 52. RY*( 2) C 5 0.74 11.28 0.082 9. CR ( 1) C 1 / 75. BD*( 1) C 1 - O 3 1.03 10.49 0.096 10. CR ( 1) O 2 / 17. RY*( 1) C 1 5.65 19.63 0.298 11. CR ( 1) O 3 / 18. RY*( 2) C 1 2.20 20.21 0.189 12. CR ( 1) C 5 / 17. RY*( 1) C 1 0.58 10.81 0.071 12. CR ( 1) C 5 / 18. RY*( 2) C 1 0.92 11.27 0.091 12. CR ( 1) C 5 / 69. RY*( 1) H 8 0.56 10.69 0.069 13. LP ( 1) O 2 / 17. RY*( 1) C 1 14.99 1.44 0.131 13. LP ( 1) O 2 / 75. BD*( 1) C 1 - O 3 1.07 0.95 0.029 13. LP ( 1) O 2 / 76. BD*( 1) C 1 - C 5 2.29 1.04 0.044 14. LP ( 2) O 2 / 18. RY*( 2) C 1 2.21 1.45 0.052 14. LP ( 2) O 2 / 20. RY*( 4) C 1 1.49 2.29 0.054 14. LP ( 2) O 2 / 32. RY*( 6) O 2 0.62 2.36 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 14.82 0.59 0.085 15. LP ( 1) O 3 / 18. RY*( 2) C 1 2.57 1.82 0.061 15. LP ( 1) O 3 / 49. RY*( 3) H 4 0.61 2.89 0.038 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 4.90 0.96 0.062 16. LP ( 2) O 3 / 19. RY*( 3) C 1 1.43 2.37 0.054 16. LP ( 2) O 3 / 47. RY*( 1) H 4 1.82 2.58 0.064 16. LP ( 2) O 3 / 74. BD*( 2) C 1 - O 2 37.21 0.32 0.098 74. BD*( 2) C 1 - O 2 / 19. RY*( 3) C 1 0.84 2.06 0.120 74. BD*( 2) C 1 - O 2 / 29. RY*( 3) O 2 0.53 1.06 0.069 74. BD*( 2) C 1 - O 2 / 78. BD*( 1) C 5 - H 6 0.52 0.47 0.045 74. BD*( 2) C 1 - O 2 / 79. BD*( 1) C 5 - H 7 0.52 0.47 0.045 75. BD*( 1) C 1 - O 3 / 18. RY*( 2) C 1 1.20 0.94 0.122 75. BD*( 1) C 1 - O 3 / 20. RY*( 4) C 1 0.74 1.79 0.136 75. BD*( 1) C 1 - O 3 / 23. RY*( 7) C 1 0.57 1.09 0.094 75. BD*( 1) C 1 - O 3 / 40. RY*( 4) O 3 0.68 0.88 0.093 75. BD*( 1) C 1 - O 3 / 73. BD*( 1) C 1 - O 2 0.51 0.27 0.041 75. BD*( 1) C 1 - O 3 / 76. BD*( 1) C 1 - C 5 2.73 0.08 0.047 75. BD*( 1) C 1 - O 3 / 77. BD*( 1) O 3 - H 4 0.72 0.19 0.043 75. BD*( 1) C 1 - O 3 / 80. BD*( 1) C 5 - H 8 0.59 0.23 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4O2) 1. BD ( 1) C 1 - O 2 1.99634 -1.00708 17(g),77(v) 2. BD ( 2) C 1 - O 2 1.99123 -0.36325 78(v),79(v),74(g) 3. BD ( 1) C 1 - O 3 1.99556 -0.85005 80(v) 4. BD ( 1) C 1 - C 5 1.99414 -0.65221 27(v),75(g) 5. BD ( 1) O 3 - H 4 1.98803 -0.75991 73(v),18(v),22(v) 6. BD ( 1) C 5 - H 6 1.97800 -0.54235 74(v),73(v),21(v) 7. BD ( 1) C 5 - H 7 1.97800 -0.54235 74(v),73(v),21(v) 8. BD ( 1) C 5 - H 8 1.98507 -0.53556 75(v),17(v),73(v) 9. CR ( 1) C 1 1.99949 -10.23747 75(g),52(v) 10. CR ( 1) O 2 1.99980 -18.89246 17(v) 11. CR ( 1) O 3 1.99980 -19.01839 18(v) 12. CR ( 1) C 5 1.99932 -10.08142 18(v),17(v),69(v),75(v) 13. LP ( 1) O 2 1.97927 -0.70316 17(v),76(v),75(v) 14. LP ( 2) O 2 1.85475 -0.25326 75(v),76(v),18(v),20(v) 32(g) 15. LP ( 1) O 3 1.97764 -0.62430 76(v),18(v),73(v),49(v) 16. LP ( 2) O 3 1.84248 -0.32801 74(v),47(v),19(v) 17. RY*( 1) C 1 0.01524 0.73260 18. RY*( 2) C 1 0.01019 1.19346 19. RY*( 3) C 1 0.00254 2.04626 20. RY*( 4) C 1 0.00227 2.03766 21. RY*( 5) C 1 0.00139 1.09131 22. RY*( 6) C 1 0.00134 2.16151 23. RY*( 7) C 1 0.00031 1.33690 24. RY*( 8) C 1 0.00006 3.58312 25. RY*( 9) C 1 0.00000 1.49488 26. RY*( 10) C 1 0.00000 2.28723 27. RY*( 1) O 2 0.00158 1.15203 28. RY*( 2) O 2 0.00060 1.80932 29. RY*( 3) O 2 0.00047 1.04583 30. RY*( 4) O 2 0.00020 2.58201 31. RY*( 5) O 2 0.00008 1.15096 32. RY*( 6) O 2 0.00002 2.10349 33. RY*( 7) O 2 0.00001 1.81723 34. RY*( 8) O 2 0.00000 1.81911 35. RY*( 9) O 2 0.00000 3.07360 36. RY*( 10) O 2 0.00000 1.87369 37. RY*( 1) O 3 0.00140 1.67311 38. RY*( 2) O 3 0.00060 1.02973 39. RY*( 3) O 3 0.00059 1.31166 40. RY*( 4) O 3 0.00003 1.12731 41. RY*( 5) O 3 0.00004 2.39548 42. RY*( 6) O 3 0.00000 3.78731 43. RY*( 7) O 3 0.00000 1.87037 44. RY*( 8) O 3 0.00000 1.86420 45. RY*( 9) O 3 0.00000 2.40093 46. RY*( 10) O 3 0.00000 2.20234 47. RY*( 1) H 4 0.00102 2.25484 48. RY*( 2) H 4 0.00099 0.87370 49. RY*( 3) H 4 0.00065 2.26428 50. RY*( 4) H 4 0.00001 2.85796 51. RY*( 1) C 5 0.00105 0.63412 52. RY*( 2) C 5 0.00088 1.03778 53. RY*( 3) C 5 0.00020 2.06247 54. RY*( 4) C 5 0.00016 1.90360 55. RY*( 5) C 5 0.00006 1.64798 56. RY*( 6) C 5 0.00003 1.15462 57. RY*( 7) C 5 0.00003 2.38480 58. RY*( 8) C 5 0.00000 3.68698 59. RY*( 9) C 5 0.00000 1.88222 60. RY*( 10) C 5 0.00000 2.35127 61. RY*( 1) H 6 0.00098 0.63275 62. RY*( 2) H 6 0.00011 2.28703 63. RY*( 3) H 6 0.00008 2.29733 64. RY*( 4) H 6 0.00000 3.01911 65. RY*( 1) H 7 0.00098 0.63275 66. RY*( 2) H 7 0.00011 2.28703 67. RY*( 3) H 7 0.00008 2.29733 68. RY*( 4) H 7 0.00000 3.01911 69. RY*( 1) H 8 0.00124 0.60869 70. RY*( 2) H 8 0.00009 2.30472 71. RY*( 3) H 8 0.00006 2.31534 72. RY*( 4) H 8 0.00000 3.03404 73. BD*( 1) C 1 - O 2 0.01863 0.51942 74. BD*( 2) C 1 - O 2 0.18690 -0.01189 19(g),29(g) 75. BD*( 1) C 1 - O 3 0.11143 0.24863 76(g),18(g),20(g),40(g) 77(g),23(g),80(v) 76. BD*( 1) C 1 - C 5 0.05252 0.33195 77. BD*( 1) O 3 - H 4 0.00672 0.44201 78. BD*( 1) C 5 - H 6 0.00611 0.46043 79. BD*( 1) C 5 - H 7 0.00611 0.46043 80. BD*( 1) C 5 - H 8 0.00485 0.48196 ------------------------------- Total Lewis 31.55892 ( 98.6216%) Valence non-Lewis 0.39329 ( 1.2290%) Rydberg non-Lewis 0.04779 ( 0.1493%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025201296 0.062086311 0.000000000 2 8 0.004389620 -0.083172362 0.000000000 3 8 0.035059067 0.037976248 0.000000000 4 1 0.005138355 -0.008023365 0.000000000 5 6 -0.032347665 0.002471279 0.000000000 6 1 0.003933706 -0.011692380 0.013001733 7 1 0.003933706 -0.011692380 -0.013001733 8 1 0.005094506 0.012046648 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.083172362 RMS 0.025864110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082703242 RMS 0.021113916 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=-1.98090664D-02 EMin= 2.36824099D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06847789 RMS(Int)= 0.00091776 Iteration 2 RMS(Cart)= 0.00115336 RMS(Int)= 0.00007399 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00007399 ClnCor: largest displacement from symmetrization is 1.31D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37803 -0.08270 0.00000 -0.10062 -0.10062 2.27741 R2 2.70231 -0.05006 0.00000 -0.11650 -0.11650 2.58581 R3 2.91018 -0.01508 0.00000 -0.04943 -0.04943 2.86075 R4 1.81414 0.00930 0.00000 0.01619 0.01619 1.83033 R5 2.02201 0.01772 0.00000 0.04520 0.04520 2.06721 R6 2.02201 0.01772 0.00000 0.04520 0.04520 2.06721 R7 2.02201 0.01251 0.00000 0.03191 0.03191 2.05391 A1 2.09241 -0.00420 0.00000 -0.01556 -0.01556 2.07685 A2 2.09836 0.01923 0.00000 0.07128 0.07128 2.16964 A3 2.09241 -0.01503 0.00000 -0.05572 -0.05572 2.03669 A4 1.91114 -0.00372 0.00000 -0.02070 -0.02070 1.89044 A5 1.91063 0.00320 0.00000 0.01796 0.01794 1.92857 A6 1.91063 0.00320 0.00000 0.01796 0.01794 1.92857 A7 1.91063 -0.00627 0.00000 -0.03522 -0.03509 1.87555 A8 1.91067 -0.00302 0.00000 -0.01606 -0.01622 1.89444 A9 1.91062 0.00145 0.00000 0.00768 0.00781 1.91843 A10 1.91062 0.00145 0.00000 0.00768 0.00781 1.91843 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.09438 -0.00011 0.00000 -0.00116 -0.00128 2.09309 D4 -2.09438 0.00011 0.00000 0.00116 0.00128 -2.09309 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.04722 -0.00011 0.00000 -0.00116 -0.00128 -1.04850 D7 1.04722 0.00011 0.00000 0.00116 0.00128 1.04850 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.082703 0.000450 NO RMS Force 0.021114 0.000300 NO Maximum Displacement 0.209267 0.001800 NO RMS Displacement 0.068491 0.001200 NO Predicted change in Energy=-1.032685D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082073 0.163264 0.000000 2 8 0 -0.331885 1.342240 0.000000 3 8 0 -1.115433 -0.733704 0.000000 4 1 0 -0.742525 -1.627609 0.000000 5 6 0 1.318070 -0.412339 0.000000 6 1 0 1.478018 -1.030773 0.888039 7 1 0 1.478018 -1.030773 -0.888039 8 1 0 2.013919 0.422593 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205152 0.000000 3 O 1.368350 2.218894 0.000000 4 H 1.908775 2.998104 0.968569 0.000000 5 C 1.513843 2.408505 2.454631 2.392265 0.000000 6 H 2.155974 3.113768 2.757327 2.464881 1.093918 7 H 2.155974 3.113768 2.757327 2.464881 1.093918 8 H 2.111975 2.519633 3.336146 3.435304 1.086884 6 7 8 6 H 0.000000 7 H 1.776078 0.000000 8 H 1.785518 1.785518 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.180678 0.000000 2 8 0 0.327681 1.340426 0.000000 3 8 0 -1.332101 -0.132195 0.000000 4 1 0 -1.418142 -1.096935 0.000000 5 6 0 0.971288 -0.980494 0.000000 6 1 0 0.824988 -1.602298 0.888039 7 1 0 0.824988 -1.602298 -0.888039 8 1 0 1.975795 -0.565425 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0198266 9.4886303 5.2674766 Standard basis: 6-31G(d,p) (6D, 7F) There are 57 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 57 symmetry adapted basis functions of A' symmetry. There are 23 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 120.5423496204 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 6.35D-03 NBF= 57 23 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 57 23 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\1styearlab\TWEBB_ACETIC_OPTF_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999380 0.000000 0.000000 -0.035206 Ang= -4.04 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=8018407. 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) = -229.081363502 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009492113 0.006527204 0.000000000 2 8 0.002155964 -0.000718299 0.000000000 3 8 0.008584715 -0.002470434 0.000000000 4 1 -0.003129618 -0.001371398 0.000000000 5 6 -0.003055945 0.000233016 0.000000000 6 1 0.001125836 -0.000803699 0.000372606 7 1 0.001125836 -0.000803699 -0.000372606 8 1 0.002685327 -0.000592692 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009492113 RMS 0.003230095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006253167 RMS 0.002260909 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= -1.06D-02 DEPred=-1.03D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 5.0454D-01 6.1941D-01 Trust test= 1.03D+00 RLast= 2.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00479 0.01295 0.07088 0.07384 Eigenvalues --- 0.15819 0.16000 0.16000 0.16411 0.23964 Eigenvalues --- 0.25562 0.29042 0.37143 0.37230 0.37291 Eigenvalues --- 0.41458 0.55496 0.80419 RFO step: Lambda=-6.46338552D-04 EMin= 2.36824099D-03 Quartic linear search produced a step of 0.01529. Iteration 1 RMS(Cart)= 0.01333322 RMS(Int)= 0.00018330 Iteration 2 RMS(Cart)= 0.00020391 RMS(Int)= 0.00003545 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003545 ClnCor: largest displacement from symmetrization is 1.06D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27741 -0.00115 -0.00154 -0.00309 -0.00463 2.27278 R2 2.58581 -0.00160 -0.00178 -0.00565 -0.00743 2.57837 R3 2.86075 0.00249 -0.00076 0.00819 0.00744 2.86819 R4 1.83033 0.00006 0.00025 0.00036 0.00061 1.83094 R5 2.06721 0.00092 0.00069 0.00315 0.00384 2.07105 R6 2.06721 0.00092 0.00069 0.00315 0.00384 2.07105 R7 2.05391 0.00126 0.00049 0.00389 0.00438 2.05829 A1 2.07685 0.00499 -0.00024 0.02001 0.01977 2.09662 A2 2.16964 0.00052 0.00109 0.00299 0.00408 2.17372 A3 2.03669 -0.00551 -0.00085 -0.02300 -0.02385 2.01285 A4 1.89044 0.00625 -0.00032 0.03933 0.03902 1.92945 A5 1.92857 0.00076 0.00027 0.00419 0.00441 1.93299 A6 1.92857 0.00076 0.00027 0.00419 0.00441 1.93299 A7 1.87555 0.00325 -0.00054 0.02176 0.02113 1.89668 A8 1.89444 -0.00127 -0.00025 -0.01114 -0.01140 1.88305 A9 1.91843 -0.00176 0.00012 -0.00947 -0.00944 1.90899 A10 1.91843 -0.00176 0.00012 -0.00947 -0.00944 1.90899 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.09309 0.00030 -0.00002 0.00424 0.00426 2.09735 D4 -2.09309 -0.00030 0.00002 -0.00424 -0.00426 -2.09735 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.04850 0.00030 -0.00002 0.00424 0.00426 -1.04424 D7 1.04850 -0.00030 0.00002 -0.00424 -0.00426 1.04424 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006253 0.000450 NO RMS Force 0.002261 0.000300 NO Maximum Displacement 0.030969 0.001800 NO RMS Displacement 0.013293 0.001200 NO Predicted change in Energy=-3.282633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089171 0.175699 0.000000 2 8 0 -0.339187 1.352127 0.000000 3 8 0 -1.101124 -0.739497 0.000000 4 1 0 -0.744824 -1.640497 0.000000 5 6 0 1.312601 -0.406272 0.000000 6 1 0 1.473753 -1.030846 0.886028 7 1 0 1.473753 -1.030846 -0.886028 8 1 0 2.030308 0.413031 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.202702 0.000000 3 O 1.364416 2.226082 0.000000 4 H 1.930919 3.019991 0.968892 0.000000 5 C 1.517779 2.412545 2.436617 2.399230 0.000000 6 H 2.164146 3.122557 2.738598 2.465523 1.095951 7 H 2.164146 3.122557 2.738598 2.465523 1.095951 8 H 2.132725 2.548805 3.336792 3.452294 1.089202 6 7 8 6 H 0.000000 7 H 1.772056 0.000000 8 H 1.783137 1.783137 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.191445 0.000000 2 8 0 0.337634 1.345783 0.000000 3 8 0 -1.324895 -0.134567 0.000000 4 1 0 -1.438366 -1.096792 0.000000 5 6 0 0.958285 -0.985561 0.000000 6 1 0 0.804053 -1.611880 0.886028 7 1 0 0.804053 -1.611880 -0.886028 8 1 0 1.978644 -0.604472 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9190790 9.5654025 5.2669249 Standard basis: 6-31G(d,p) (6D, 7F) There are 57 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 57 symmetry adapted basis functions of A' symmetry. There are 23 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 120.5328406510 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 6.19D-03 NBF= 57 23 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 57 23 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\1styearlab\TWEBB_ACETIC_OPTF_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003142 Ang= 0.36 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=8018407. 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) = -229.081676371 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218641 -0.002173168 0.000000000 2 8 -0.000951242 0.000986315 0.000000000 3 8 -0.000059138 -0.000339329 0.000000000 4 1 0.000000621 0.001435239 0.000000000 5 6 0.000217098 0.000314939 0.000000000 6 1 0.000012998 0.000193250 -0.000157759 7 1 0.000012998 0.000193250 0.000157759 8 1 0.000548024 -0.000610495 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002173168 RMS 0.000638059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001334550 RMS 0.000586620 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.13D-04 DEPred=-3.28D-04 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 5.95D-02 DXNew= 8.4853D-01 1.7863D-01 Trust test= 9.53D-01 RLast= 5.95D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00482 0.01295 0.06955 0.07211 Eigenvalues --- 0.14254 0.16000 0.16054 0.17606 0.24045 Eigenvalues --- 0.27673 0.28631 0.37190 0.37230 0.37420 Eigenvalues --- 0.41212 0.55984 0.81555 RFO step: Lambda=-2.96304395D-05 EMin= 2.36824099D-03 Quartic linear search produced a step of -0.03601. Iteration 1 RMS(Cart)= 0.00437352 RMS(Int)= 0.00001378 Iteration 2 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 ClnCor: largest displacement from symmetrization is 3.19D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27278 0.00116 0.00017 0.00097 0.00114 2.27392 R2 2.57837 -0.00069 0.00027 -0.00228 -0.00201 2.57636 R3 2.86819 0.00070 -0.00027 0.00285 0.00259 2.87077 R4 1.83094 -0.00133 -0.00002 -0.00225 -0.00227 1.82867 R5 2.07105 -0.00024 -0.00014 -0.00028 -0.00042 2.07063 R6 2.07105 -0.00024 -0.00014 -0.00028 -0.00042 2.07063 R7 2.05829 -0.00010 -0.00016 0.00011 -0.00005 2.05824 A1 2.09662 -0.00096 -0.00071 -0.00221 -0.00292 2.09370 A2 2.17372 0.00069 -0.00015 0.00303 0.00288 2.17660 A3 2.01285 0.00027 0.00086 -0.00082 0.00004 2.01289 A4 1.92945 -0.00097 -0.00141 -0.00289 -0.00430 1.92516 A5 1.93299 -0.00017 -0.00016 -0.00096 -0.00112 1.93186 A6 1.93299 -0.00017 -0.00016 -0.00096 -0.00112 1.93186 A7 1.89668 0.00121 -0.00076 0.00936 0.00859 1.90527 A8 1.88305 0.00001 0.00041 -0.00188 -0.00148 1.88157 A9 1.90899 -0.00045 0.00034 -0.00288 -0.00254 1.90645 A10 1.90899 -0.00045 0.00034 -0.00288 -0.00254 1.90645 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.09735 0.00011 -0.00015 0.00180 0.00165 2.09900 D4 -2.09735 -0.00011 0.00015 -0.00180 -0.00165 -2.09900 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.04424 0.00011 -0.00015 0.00180 0.00165 -1.04259 D7 1.04424 -0.00011 0.00015 -0.00180 -0.00165 1.04259 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001335 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.011993 0.001800 NO RMS Displacement 0.004372 0.001200 NO Predicted change in Energy=-1.525878D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090884 0.175968 0.000000 2 8 0 -0.345437 1.352041 0.000000 3 8 0 -1.101289 -0.739352 0.000000 4 1 0 -0.740824 -1.637398 0.000000 5 6 0 1.312657 -0.405308 0.000000 6 1 0 1.472615 -1.030729 0.885374 7 1 0 1.472615 -1.030729 -0.885374 8 1 0 2.036654 0.408405 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.203306 0.000000 3 O 1.363352 2.223789 0.000000 4 H 1.926322 3.015473 0.967689 0.000000 5 C 1.519148 2.416103 2.436949 2.394750 0.000000 6 H 2.164379 3.125187 2.737475 2.459928 1.095730 7 H 2.164379 3.125187 2.737475 2.459928 1.095730 8 H 2.140197 2.562187 3.341262 3.449593 1.089175 6 7 8 6 H 0.000000 7 H 1.770747 0.000000 8 H 1.781330 1.781330 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.191525 0.000000 2 8 0 0.333558 1.347675 0.000000 3 8 0 -1.323617 -0.135230 0.000000 4 1 0 -1.432092 -1.096819 0.000000 5 6 0 0.960083 -0.985781 0.000000 6 1 0 0.804350 -1.612268 0.885374 7 1 0 0.804350 -1.612268 -0.885374 8 1 0 1.983358 -0.612673 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9408979 9.5413697 5.2644314 Standard basis: 6-31G(d,p) (6D, 7F) There are 57 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 57 symmetry adapted basis functions of A' symmetry. There are 23 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 120.5244195391 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 6.19D-03 NBF= 57 23 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 57 23 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\1styearlab\TWEBB_ACETIC_OPTF_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000549 Ang= -0.06 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=8018407. 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) = -229.081691062 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000380827 -0.000141173 0.000000000 2 8 0.000023007 0.000294743 0.000000000 3 8 -0.000088013 -0.000298467 0.000000000 4 1 -0.000015862 0.000026260 0.000000000 5 6 -0.000157877 0.000073031 0.000000000 6 1 -0.000045960 0.000071531 0.000021134 7 1 -0.000045960 0.000071531 -0.000021134 8 1 -0.000050162 -0.000097457 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380827 RMS 0.000130345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322468 RMS 0.000117822 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.47D-05 DEPred=-1.53D-05 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 8.4853D-01 3.7372D-02 Trust test= 9.63D-01 RLast= 1.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00481 0.01295 0.07012 0.07154 Eigenvalues --- 0.13577 0.16000 0.16073 0.17249 0.23952 Eigenvalues --- 0.27753 0.31195 0.37202 0.37230 0.37396 Eigenvalues --- 0.43141 0.55758 0.80192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.63126202D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96522 0.03478 Iteration 1 RMS(Cart)= 0.00073869 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 3.27D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27392 0.00028 -0.00004 0.00041 0.00037 2.27429 R2 2.57636 0.00026 0.00007 0.00047 0.00054 2.57690 R3 2.87077 -0.00032 -0.00009 -0.00095 -0.00104 2.86973 R4 1.82867 -0.00003 0.00008 -0.00020 -0.00012 1.82855 R5 2.07063 -0.00003 0.00001 -0.00010 -0.00009 2.07054 R6 2.07063 -0.00003 0.00001 -0.00010 -0.00009 2.07054 R7 2.05824 -0.00011 0.00000 -0.00028 -0.00028 2.05796 A1 2.09370 0.00017 0.00010 0.00043 0.00053 2.09423 A2 2.17660 -0.00002 -0.00010 0.00013 0.00003 2.17662 A3 2.01289 -0.00016 0.00000 -0.00055 -0.00056 2.01233 A4 1.92516 0.00001 0.00015 -0.00033 -0.00018 1.92498 A5 1.93186 -0.00008 0.00004 -0.00052 -0.00048 1.93138 A6 1.93186 -0.00008 0.00004 -0.00052 -0.00048 1.93138 A7 1.90527 0.00006 -0.00030 0.00077 0.00048 1.90575 A8 1.88157 0.00010 0.00005 0.00064 0.00069 1.88226 A9 1.90645 0.00000 0.00009 -0.00019 -0.00010 1.90635 A10 1.90645 0.00000 0.00009 -0.00019 -0.00010 1.90635 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.09900 -0.00001 -0.00006 -0.00006 -0.00012 2.09888 D4 -2.09900 0.00001 0.00006 0.00006 0.00012 -2.09888 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.04259 -0.00001 -0.00006 -0.00006 -0.00012 -1.04271 D7 1.04259 0.00001 0.00006 0.00006 0.00012 1.04271 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.001755 0.001800 YES RMS Displacement 0.000739 0.001200 YES Predicted change in Energy=-4.867810D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2033 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.3634 -DE/DX = 0.0003 ! ! R3 R(1,5) 1.5191 -DE/DX = -0.0003 ! ! R4 R(3,4) 0.9677 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0957 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0892 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 119.9603 -DE/DX = 0.0002 ! ! A2 A(2,1,5) 124.7098 -DE/DX = 0.0 ! ! A3 A(3,1,5) 115.3299 -DE/DX = -0.0002 ! ! A4 A(1,3,4) 110.3033 -DE/DX = 0.0 ! ! A5 A(1,5,6) 110.6877 -DE/DX = -0.0001 ! ! A6 A(1,5,7) 110.6877 -DE/DX = -0.0001 ! ! A7 A(1,5,8) 109.164 -DE/DX = 0.0001 ! ! A8 A(6,5,7) 107.8062 -DE/DX = 0.0001 ! ! A9 A(6,5,8) 109.2316 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.2316 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,3,4) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,6) 120.2638 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) -120.2638 -DE/DX = 0.0 ! ! D5 D(2,1,5,8) 0.0 -DE/DX = 0.0 ! ! D6 D(3,1,5,6) -59.7362 -DE/DX = 0.0 ! ! D7 D(3,1,5,7) 59.7362 -DE/DX = 0.0 ! ! D8 D(3,1,5,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090884 0.175968 0.000000 2 8 0 -0.345437 1.352041 0.000000 3 8 0 -1.101289 -0.739352 0.000000 4 1 0 -0.740824 -1.637398 0.000000 5 6 0 1.312657 -0.405308 0.000000 6 1 0 1.472615 -1.030729 0.885374 7 1 0 1.472615 -1.030729 -0.885374 8 1 0 2.036654 0.408405 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.203306 0.000000 3 O 1.363352 2.223789 0.000000 4 H 1.926322 3.015473 0.967689 0.000000 5 C 1.519148 2.416103 2.436949 2.394750 0.000000 6 H 2.164379 3.125187 2.737475 2.459928 1.095730 7 H 2.164379 3.125187 2.737475 2.459928 1.095730 8 H 2.140197 2.562187 3.341262 3.449593 1.089175 6 7 8 6 H 0.000000 7 H 1.770747 0.000000 8 H 1.781330 1.781330 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.191525 0.000000 2 8 0 0.333558 1.347675 0.000000 3 8 0 -1.323617 -0.135230 0.000000 4 1 0 -1.432092 -1.096819 0.000000 5 6 0 0.960083 -0.985781 0.000000 6 1 0 0.804350 -1.612268 0.885374 7 1 0 0.804350 -1.612268 -0.885374 8 1 0 1.983358 -0.612673 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9408979 9.5413697 5.2644314 ********************************************************************** 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 -- -19.19620 -19.13418 -10.32297 -10.21148 -1.09909 Alpha occ. eigenvalues -- -1.01826 -0.75764 -0.61602 -0.51638 -0.47077 Alpha occ. eigenvalues -- -0.46289 -0.41902 -0.39807 -0.37643 -0.31608 Alpha occ. eigenvalues -- -0.27210 Alpha virt. eigenvalues -- 0.00964 0.04938 0.11644 0.14933 0.15642 Alpha virt. eigenvalues -- 0.19430 0.30803 0.33268 0.51357 0.52843 Alpha virt. eigenvalues -- 0.56865 0.59051 0.61563 0.67040 0.72517 Alpha virt. eigenvalues -- 0.77248 0.81793 0.84323 0.87695 0.90170 Alpha virt. eigenvalues -- 0.92701 0.97788 1.02644 1.08040 1.09866 Alpha virt. eigenvalues -- 1.29257 1.34304 1.39344 1.40662 1.50736 Alpha virt. eigenvalues -- 1.55761 1.69601 1.71205 1.74817 1.79519 Alpha virt. eigenvalues -- 1.85800 1.87046 2.00842 2.01223 2.04048 Alpha virt. eigenvalues -- 2.04317 2.18560 2.21913 2.28520 2.38455 Alpha virt. eigenvalues -- 2.46994 2.47746 2.56431 2.58886 2.65537 Alpha virt. eigenvalues -- 2.70415 2.77932 2.86716 2.91200 3.01948 Alpha virt. eigenvalues -- 3.13755 3.19242 3.39098 3.41247 3.45977 Alpha virt. eigenvalues -- 3.95061 4.07513 4.21015 4.55327 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19620 -19.13418 -10.32297 -10.21148 -1.09909 1 1 C 1S -0.00001 -0.00001 0.99293 -0.00115 -0.11727 2 2S 0.00030 0.00039 0.04817 -0.00035 0.22746 3 2PX -0.00041 -0.00007 -0.00069 -0.00006 -0.06949 4 2PY -0.00002 -0.00010 0.00035 0.00010 0.05329 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00178 -0.00307 -0.00736 0.00452 0.05554 7 3PX 0.00240 -0.00087 -0.00241 0.00273 0.03057 8 3PY -0.00050 -0.00412 0.00511 -0.00232 -0.03759 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00008 -0.00008 -0.00868 -0.00039 0.00476 11 4YY -0.00005 -0.00094 -0.00832 -0.00040 0.00207 12 4ZZ -0.00001 -0.00005 -0.00955 -0.00019 -0.02047 13 4XY -0.00002 -0.00031 0.00041 0.00021 0.01469 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 -0.09816 17 2S 0.00000 0.02553 0.00059 -0.00015 0.21110 18 2PX 0.00005 -0.00035 -0.00008 0.00002 -0.03418 19 2PY -0.00002 -0.00118 0.00000 0.00000 -0.08952 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00044 0.01518 -0.00424 0.00044 0.20153 22 3PX -0.00044 -0.00061 0.00145 -0.00057 -0.02151 23 3PY 0.00002 -0.00189 0.00188 0.00001 -0.03152 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00009 -0.00822 0.00024 0.00000 -0.00400 26 4YY -0.00006 -0.00767 0.00005 -0.00002 0.00533 27 4ZZ 0.00002 -0.00829 0.00048 -0.00018 -0.00374 28 4XY -0.00001 0.00021 -0.00028 0.00009 0.00695 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 -0.16681 32 2S 0.02582 0.00009 0.00027 -0.00030 0.36630 33 2PX 0.00063 0.00002 -0.00010 -0.00009 0.09200 34 2PY -0.00085 -0.00004 0.00008 -0.00002 -0.04057 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01292 -0.00045 -0.00090 0.00113 0.35282 37 3PX 0.00077 -0.00021 -0.00118 0.00051 0.05000 38 3PY 0.00038 0.00048 -0.00123 0.00050 -0.00304 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00815 0.00002 -0.00062 -0.00004 0.00963 41 4YY -0.00801 -0.00008 0.00008 -0.00017 -0.00307 42 4ZZ -0.00813 0.00004 0.00032 -0.00028 -0.00827 43 4XY 0.00004 -0.00007 -0.00032 0.00004 0.00314 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 0.00699 48 3PX -0.00010 -0.00011 0.00024 0.00007 0.00378 49 3PY -0.00019 0.00005 0.00003 0.00005 0.01804 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 C 1S 0.00002 0.00002 0.00085 0.99292 -0.01774 52 2S 0.00017 0.00010 -0.00029 0.05014 0.03378 53 2PX 0.00004 -0.00002 0.00014 -0.00017 -0.01911 54 2PY 0.00000 -0.00001 -0.00017 -0.00010 0.01833 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S -0.00115 -0.00104 0.00544 -0.01798 -0.00907 57 3PX -0.00010 0.00102 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0.00260 0.00071 78 3PX 0.00000 -0.00001 -0.00006 0.00014 -0.00081 79 3PY -0.00003 0.00007 -0.00004 0.00009 -0.00007 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.01826 -0.75764 -0.61602 -0.51638 -0.47077 1 1 C 1S -0.06035 -0.06090 -0.09697 -0.08798 0.00000 2 2S 0.12248 0.12658 0.21786 0.19918 0.00000 3 2PX 0.12629 0.09354 -0.21616 0.21245 0.00000 4 2PY 0.19892 -0.16503 -0.06040 -0.16252 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.28314 6 3S 0.04338 0.07809 0.17785 0.15283 0.00000 7 3PX -0.01376 0.00573 -0.02874 0.06199 0.00000 8 3PY -0.02643 -0.03747 -0.03986 -0.09159 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13620 10 4XX -0.02731 -0.00022 0.01343 -0.01523 0.00000 11 4YY 0.02221 -0.00015 -0.02158 -0.00226 0.00000 12 4ZZ -0.01085 -0.00440 -0.01110 -0.00489 0.00000 13 4XY 0.00354 -0.01346 -0.00603 0.00648 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00157 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00091 16 2 O 1S -0.16966 0.04003 0.05940 0.03404 0.00000 17 2S 0.36742 -0.09276 -0.13285 -0.08325 0.00000 18 2PX -0.03024 0.03162 -0.08442 0.10367 0.00000 19 2PY -0.13414 -0.00899 -0.04644 -0.12800 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.19814 21 3S 0.34941 -0.08424 -0.17013 -0.08235 0.00000 22 3PX -0.00611 0.01091 -0.04494 0.04904 0.00000 23 3PY -0.04406 -0.01289 -0.02623 -0.08065 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10447 25 4XX -0.00897 -0.00187 0.00366 -0.00735 0.00000 26 4YY 0.00685 0.00387 0.00708 0.01234 0.00000 27 4ZZ -0.00669 -0.00058 -0.00014 -0.00300 0.00000 28 4XY 0.00328 -0.00314 0.00793 -0.00543 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00433 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01571 31 3 O 1S 0.12153 0.03767 0.02322 0.04492 0.00000 32 2S -0.26823 -0.08540 -0.04947 -0.10670 0.00000 33 2PX -0.03124 0.04734 0.31882 0.04488 0.00000 34 2PY 0.06820 0.00130 0.32634 -0.24387 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.23740 36 3S -0.27466 -0.11052 -0.07326 -0.15604 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2PY 0.76578 5 2PZ 0.50507 6 3S 0.29788 7 3PX 0.07716 8 3PY 0.06039 9 3PZ 0.27902 10 4XX 0.00964 11 4YY 0.01795 12 4ZZ -0.02992 13 4XY 0.04404 14 4XZ 0.01374 15 4YZ 0.01845 16 2 O 1S 1.99251 17 2S 0.90829 18 2PX 1.09979 19 2PY 0.94318 20 2PZ 0.83430 21 3S 1.02107 22 3PX 0.64644 23 3PY 0.43346 24 3PZ 0.54953 25 4XX -0.01288 26 4YY -0.00064 27 4ZZ -0.00841 28 4XY 0.00775 29 4XZ 0.00083 30 4YZ 0.01031 31 3 O 1S 1.99242 32 2S 0.90572 33 2PX 0.93676 34 2PY 0.90295 35 2PZ 1.08329 36 3S 0.95574 37 3PX 0.50167 38 3PY 0.46885 39 3PZ 0.71760 40 4XX 0.00709 41 4YY -0.00141 42 4ZZ -0.01055 43 4XY 0.00265 44 4XZ 0.00452 45 4YZ 0.00100 46 4 H 1S 0.49553 47 2S 0.14730 48 3PX 0.00732 49 3PY 0.02184 50 3PZ 0.00977 51 5 C 1S 1.99195 52 2S 0.68510 53 2PX 0.71809 54 2PY 0.70668 55 2PZ 0.71464 56 3S 0.63893 57 3PX 0.33352 58 3PY 0.30773 59 3PZ 0.33553 60 4XX -0.00650 61 4YY -0.01028 62 4ZZ -0.00938 63 4XY 0.00776 64 4XZ 0.00149 65 4YZ 0.00865 66 6 H 1S 0.52397 67 2S 0.32720 68 3PX 0.00233 69 3PY 0.00407 70 3PZ 0.00577 71 7 H 1S 0.52397 72 2S 0.32720 73 3PX 0.00233 74 3PY 0.00407 75 3PZ 0.00577 76 8 H 1S 0.52453 77 2S 0.30602 78 3PX 0.00684 79 3PY 0.00275 80 3PZ 0.00223 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323289 0.620267 0.247096 -0.017492 0.322098 -0.022543 2 O 0.620267 7.956298 -0.077810 0.005183 -0.085444 0.001118 3 O 0.247096 -0.077810 8.124806 0.272424 -0.106455 0.002248 4 H -0.017492 0.005183 0.272424 0.418822 0.002755 0.000069 5 C 0.322098 -0.085444 -0.106455 0.002755 5.203164 0.362217 6 H -0.022543 0.001118 0.002248 0.000069 0.362217 0.571030 7 H -0.022543 0.001118 0.002248 0.000069 0.362217 -0.029708 8 H -0.018712 0.004788 0.003723 -0.000069 0.363365 -0.021085 7 8 1 C -0.022543 -0.018712 2 O 0.001118 0.004788 3 O 0.002248 0.003723 4 H 0.000069 -0.000069 5 C 0.362217 0.363365 6 H -0.029708 -0.021085 7 H 0.571030 -0.021085 8 H -0.021085 0.531448 Mulliken charges: 1 1 C 0.568539 2 O -0.425517 3 O -0.468280 4 H 0.318240 5 C -0.423917 6 H 0.136654 7 H 0.136654 8 H 0.157626 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.568539 2 O -0.425517 3 O -0.150040 5 C 0.007018 Electronic spatial extent (au): = 254.8735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2390 Y= -4.2821 Z= 0.0000 Tot= 4.2888 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2553 YY= -24.0960 ZZ= -22.7043 XY= 1.1701 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0966 YY= -0.7441 ZZ= 0.6476 XY= 1.1701 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8609 YYY= -5.4165 ZZZ= 0.0000 XYY= -5.8955 XXY= -3.6080 XXZ= 0.0000 XZZ= -1.1312 YZZ= 0.3125 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -131.7475 YYYY= -141.3545 ZZZZ= -25.4818 XXXY= 16.4655 XXXZ= 0.0000 YYYX= 13.1635 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.3260 XXZZ= -28.0792 YYZZ= -25.3168 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.1200 N-N= 1.205244195391D+02 E-N=-7.779675620759D+02 KE= 2.270798020038D+02 Symmetry A' KE= 2.168155053699D+02 Symmetry A" KE= 1.026429663389D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.196204 29.026882 2 O -19.134177 29.027043 3 O -10.322967 15.887123 4 O -10.211481 15.881674 5 O -1.099086 2.516504 6 O -1.018255 2.786366 7 O -0.757643 1.480486 8 O -0.616021 2.053711 9 O -0.516380 1.615316 10 O -0.470774 1.220636 11 O -0.462888 1.743136 12 O -0.419024 1.899166 13 O -0.398072 1.559518 14 O -0.376426 2.101473 15 O -0.316078 2.351994 16 O -0.272098 2.388871 17 V 0.009641 2.069528 18 V 0.049381 1.192336 19 V 0.116445 1.114748 20 V 0.149326 1.022609 21 V 0.156417 1.088119 22 V 0.194295 2.232020 23 V 0.308034 2.117333 24 V 0.332684 1.842462 25 V 0.513566 1.836024 26 V 0.528432 2.313372 27 V 0.568646 2.273308 28 V 0.590506 1.886101 29 V 0.615631 1.877098 30 V 0.670405 3.249167 31 V 0.725165 2.427610 32 V 0.772479 2.646425 33 V 0.817935 2.458298 34 V 0.843234 2.410027 35 V 0.876955 2.655807 36 V 0.901698 2.572428 37 V 0.927010 3.464491 38 V 0.977885 2.913367 39 V 1.026442 3.369302 40 V 1.080402 3.052214 41 V 1.098660 2.336789 42 V 1.292574 2.404691 43 V 1.343038 2.567265 44 V 1.393438 2.733087 45 V 1.406616 2.600614 46 V 1.507357 2.768435 47 V 1.557613 2.581220 48 V 1.696015 3.081347 49 V 1.712046 2.799767 50 V 1.748171 3.096303 51 V 1.795185 3.115533 52 V 1.857995 3.156266 53 V 1.870457 2.965834 54 V 2.008416 2.850423 55 V 2.012233 3.295781 56 V 2.040485 3.173959 57 V 2.043166 3.420112 58 V 2.185601 3.346164 59 V 2.219131 3.325791 60 V 2.285201 3.728444 61 V 2.384554 3.935276 62 V 2.469936 3.674429 63 V 2.477459 3.535338 64 V 2.564309 3.741797 65 V 2.588860 4.169279 66 V 2.655366 3.678302 67 V 2.704148 4.303491 68 V 2.779317 3.918670 69 V 2.867155 3.952451 70 V 2.912001 4.738043 71 V 3.019476 4.606496 72 V 3.137554 4.938219 73 V 3.192424 4.902771 74 V 3.390981 5.063188 75 V 3.412466 5.344663 76 V 3.459775 5.907473 77 V 3.950608 9.888917 78 V 4.075131 10.370438 79 V 4.210152 10.563931 80 V 4.553274 10.231532 Total kinetic energy from orbitals= 2.270798020038D+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 -10.21074 2 C 1 S Val( 2S) 0.78890 -0.17609 3 C 1 S Ryd( 3S) 0.00532 1.34792 4 C 1 S Ryd( 4S) 0.00035 3.26621 5 C 1 px Val( 2p) 0.75603 -0.02673 6 C 1 px Ryd( 3p) 0.00942 0.68492 7 C 1 py Val( 2p) 0.82002 0.00311 8 C 1 py Ryd( 3p) 0.01696 0.69133 9 C 1 pz Val( 2p) 0.77168 -0.12758 10 C 1 pz Ryd( 3p) 0.00199 0.56761 11 C 1 dxy Ryd( 3d) 0.00322 2.61663 12 C 1 dxz Ryd( 3d) 0.00172 1.95648 13 C 1 dyz Ryd( 3d) 0.00168 2.22218 14 C 1 dx2y2 Ryd( 3d) 0.00297 2.51234 15 C 1 dz2 Ryd( 3d) 0.00046 2.33097 16 O 2 S Cor( 1S) 1.99978 -18.86501 17 O 2 S Val( 2S) 1.69951 -0.88655 18 O 2 S Ryd( 3S) 0.00112 1.78256 19 O 2 S Ryd( 4S) 0.00009 3.52725 20 O 2 px Val( 2p) 1.81569 -0.25162 21 O 2 px Ryd( 3p) 0.00183 1.15142 22 O 2 py Val( 2p) 1.61645 -0.30013 23 O 2 py Ryd( 3p) 0.00044 1.27452 24 O 2 pz Val( 2p) 1.41201 -0.23630 25 O 2 pz Ryd( 3p) 0.00061 1.01634 26 O 2 dxy Ryd( 3d) 0.00534 2.11050 27 O 2 dxz Ryd( 3d) 0.00033 1.81593 28 O 2 dyz Ryd( 3d) 0.00480 1.86376 29 O 2 dx2y2 Ryd( 3d) 0.00502 2.26015 30 O 2 dz2 Ryd( 3d) 0.00153 2.01285 31 O 3 S Cor( 1S) 1.99978 -19.00329 32 O 3 S Val( 2S) 1.68836 -0.91952 33 O 3 S Ryd( 3S) 0.00168 1.54639 34 O 3 S Ryd( 4S) 0.00005 3.71266 35 O 3 px Val( 2p) 1.60591 -0.34169 36 O 3 px Ryd( 3p) 0.00176 1.02636 37 O 3 py Val( 2p) 1.57705 -0.31908 38 O 3 py Ryd( 3p) 0.00114 1.25787 39 O 3 pz Val( 2p) 1.82707 -0.32856 40 O 3 pz Ryd( 3p) 0.00091 0.94254 41 O 3 dxy Ryd( 3d) 0.00144 2.29298 42 O 3 dxz Ryd( 3d) 0.00163 1.94369 43 O 3 dyz Ryd( 3d) 0.00092 1.90911 44 O 3 dx2y2 Ryd( 3d) 0.00149 2.78233 45 O 3 dz2 Ryd( 3d) 0.00081 2.31363 46 H 4 S Val( 1S) 0.50371 0.10652 47 H 4 S Ryd( 2S) 0.00092 0.59889 48 H 4 px Ryd( 2p) 0.00067 2.40711 49 H 4 py Ryd( 2p) 0.00111 3.03262 50 H 4 pz Ryd( 2p) 0.00096 2.24903 51 C 5 S Cor( 1S) 1.99935 -10.08448 52 C 5 S Val( 2S) 1.14841 -0.30727 53 C 5 S Ryd( 3S) 0.00023 1.24279 54 C 5 S Ryd( 4S) 0.00001 4.30907 55 C 5 px Val( 2p) 1.22651 -0.12418 56 C 5 px Ryd( 3p) 0.00139 0.60015 57 C 5 py Val( 2p) 1.18390 -0.12070 58 C 5 py Ryd( 3p) 0.00098 0.57314 59 C 5 pz Val( 2p) 1.25207 -0.11878 60 C 5 pz Ryd( 3p) 0.00005 0.60758 61 C 5 dxy Ryd( 3d) 0.00079 2.32481 62 C 5 dxz Ryd( 3d) 0.00020 2.00316 63 C 5 dyz Ryd( 3d) 0.00075 2.46006 64 C 5 dx2y2 Ryd( 3d) 0.00041 2.33644 65 C 5 dz2 Ryd( 3d) 0.00053 2.35081 66 H 6 S Val( 1S) 0.74574 0.05090 67 H 6 S Ryd( 2S) 0.00090 0.62164 68 H 6 px Ryd( 2p) 0.00008 2.28996 69 H 6 py Ryd( 2p) 0.00019 2.54130 70 H 6 pz Ryd( 2p) 0.00027 2.75017 71 H 7 S Val( 1S) 0.74574 0.05090 72 H 7 S Ryd( 2S) 0.00090 0.62164 73 H 7 px Ryd( 2p) 0.00008 2.28996 74 H 7 py Ryd( 2p) 0.00019 2.54130 75 H 7 pz Ryd( 2p) 0.00027 2.75017 76 H 8 S Val( 1S) 0.72622 0.08490 77 H 8 S Ryd( 2S) 0.00124 0.62092 78 H 8 px Ryd( 2p) 0.00030 2.92782 79 H 8 py Ryd( 2p) 0.00011 2.40228 80 H 8 pz Ryd( 2p) 0.00006 2.30312 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.81980 1.99949 3.13664 0.04408 5.18020 O 2 -0.56455 1.99978 6.54364 0.02112 8.56455 O 3 -0.71000 1.99978 6.69839 0.01182 8.71000 H 4 0.49262 0.00000 0.50371 0.00366 0.50738 C 5 -0.81560 1.99935 4.81090 0.00535 6.81560 H 6 0.25282 0.00000 0.74574 0.00144 0.74718 H 7 0.25282 0.00000 0.74574 0.00144 0.74718 H 8 0.27207 0.00000 0.72622 0.00171 0.72793 ======================================================================= * Total * 0.00000 7.99840 23.91099 0.09061 32.00000 Natural Population -------------------------------------------------------- Core 7.99840 ( 99.9800% of 8) Valence 23.91099 ( 99.6291% of 24) Natural Minimal Basis 31.90939 ( 99.7168% of 32) Natural Rydberg Basis 0.09061 ( 0.2832% 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( 0.75) 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 31.25745 0.74255 4 9 0 3 3 2 0.16 2(2) 1.90 30.34390 1.65610 4 10 0 2 2 2 1.02 3(3) 1.90 30.85169 1.14831 4 9 0 3 3 2 0.16 4(4) 1.90 30.34390 1.65610 4 10 0 2 2 2 1.02 5(5) 1.90 30.85169 1.14831 4 9 0 3 3 2 0.16 6(6) 1.90 30.34390 1.65610 4 10 0 2 2 2 1.02 7(7) 1.90 30.85169 1.14831 4 9 0 3 3 2 0.16 8(8) 1.90 30.34390 1.65610 4 10 0 2 2 2 1.02 9(9) 1.90 30.85169 1.14831 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 30.35403 1.64597 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 0.41474 ( 1.296% of 32) Rydberg non-Lewis 0.05300 ( 0.166% of 32) ================== ============================ Total non-Lewis 0.46774 ( 1.462% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99625) BD ( 1) C 1 - O 2 ( 33.98%) 0.5829* C 1 s( 33.86%)p 1.95( 66.03%)d 0.00( 0.11%) -0.0002 0.5806 -0.0389 -0.0039 0.2019 0.0065 0.7849 0.0585 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0285 -0.0110 ( 66.02%) 0.8125* O 2 s( 42.44%)p 1.35( 57.15%)d 0.01( 0.41%) 0.0000 0.6513 -0.0171 -0.0006 -0.2164 0.0037 -0.7242 0.0115 0.0000 0.0000 0.0314 0.0000 0.0000 -0.0472 -0.0296 2. (1.99094) 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 0.0125 0.0412 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 0.0000 0.0000 0.9982 -0.0091 0.0000 -0.0154 -0.0575 0.0000 0.0000 3. (1.99647) BD ( 1) C 1 - O 3 ( 31.03%) 0.5571* C 1 s( 26.99%)p 2.69( 72.73%)d 0.01( 0.27%) -0.0001 0.5193 -0.0110 -0.0085 -0.8344 -0.0452 -0.1701 0.0147 0.0000 0.0000 0.0250 0.0000 0.0000 0.0404 -0.0219 ( 68.97%) 0.8305* O 3 s( 33.84%)p 1.95( 66.09%)d 0.00( 0.07%) 0.0000 0.5817 0.0019 -0.0013 0.7917 0.0024 0.1844 0.0063 0.0000 0.0000 -0.0039 0.0000 0.0000 0.0224 -0.0144 4. (1.99520) BD ( 1) C 1 - C 5 ( 47.77%) 0.6911* C 1 s( 39.09%)p 1.56( 60.85%)d 0.00( 0.06%) 0.0000 0.6243 0.0332 0.0059 0.5076 0.0098 -0.5920 0.0159 0.0000 0.0000 -0.0221 0.0000 0.0000 -0.0101 -0.0047 ( 52.23%) 0.7227* C 5 s( 25.95%)p 2.85( 73.99%)d 0.00( 0.06%) 0.0001 0.5094 -0.0014 0.0016 -0.5524 -0.0026 0.6593 0.0040 0.0000 0.0000 -0.0212 0.0000 0.0000 -0.0020 -0.0108 5. (1.98675) BD ( 1) O 3 - H 4 ( 74.93%) 0.8656* O 3 s( 21.81%)p 3.58( 78.11%)d 0.00( 0.07%) 0.0002 -0.4667 0.0162 -0.0036 0.1393 0.0298 0.8721 0.0176 0.0000 0.0000 0.0109 0.0000 0.0000 0.0195 0.0154 ( 25.07%) 0.5007* H 4 s( 99.78%)p 0.00( 0.22%) -0.9989 0.0039 -0.0083 -0.0456 0.0000 6. (1.97794) BD ( 1) C 5 - H 6 ( 62.47%) 0.7904* C 5 s( 24.20%)p 3.13( 75.76%)d 0.00( 0.05%) -0.0001 0.4919 0.0009 -0.0005 -0.1319 0.0149 -0.4902 -0.0055 0.7069 0.0009 0.0044 -0.0081 -0.0159 -0.0050 0.0104 ( 37.53%) 0.6126* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0004 0.0128 -0.0175 7. (1.97794) BD ( 1) C 5 - H 7 ( 62.47%) 0.7904* C 5 s( 24.20%)p 3.13( 75.76%)d 0.00( 0.05%) -0.0001 0.4919 0.0009 -0.0005 -0.1319 0.0149 -0.4902 -0.0055 -0.7069 -0.0009 0.0044 0.0081 0.0159 -0.0050 0.0104 ( 37.53%) 0.6126* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0004 0.0128 0.0175 8. (1.98659) BD ( 1) C 5 - H 8 ( 63.61%) 0.7975* C 5 s( 25.64%)p 2.90( 74.32%)d 0.00( 0.04%) -0.0001 0.5063 -0.0025 -0.0003 0.8120 -0.0024 0.2895 -0.0091 0.0000 0.0000 0.0122 0.0000 0.0000 0.0124 -0.0100 ( 36.39%) 0.6033* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0010 -0.0200 -0.0077 0.0000 9. (1.99949) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99978) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0003 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 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.97741) LP ( 1) O 2 s( 57.49%)p 0.74( 42.46%)d 0.00( 0.05%) -0.0005 0.7582 0.0095 0.0001 0.1619 0.0017 0.6312 0.0005 0.0000 0.0000 -0.0096 0.0000 0.0000 0.0168 0.0129 14. (1.84213) LP ( 2) O 2 s( 0.04%)p99.99( 99.69%)d 7.32( 0.28%) -0.0001 0.0194 -0.0010 -0.0003 0.9612 0.0092 -0.2698 -0.0018 0.0000 0.0000 -0.0450 0.0000 0.0000 -0.0272 -0.0010 15. (1.97648) LP ( 1) O 3 s( 44.35%)p 1.25( 55.58%)d 0.00( 0.07%) -0.0001 0.6660 0.0044 -0.0014 -0.5939 0.0065 0.4507 -0.0033 0.0000 0.0000 0.0237 0.0000 0.0000 -0.0045 0.0087 16. (1.82977) LP ( 2) O 3 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0114 0.0000 0.0295 -0.0217 0.0000 0.0000 17. (0.01751) RY*( 1) C 1 s( 18.40%)p 4.43( 81.47%)d 0.01( 0.12%) 0.0000 0.0472 0.4221 -0.0600 0.0049 -0.1148 0.0516 -0.8938 0.0000 0.0000 -0.0081 0.0000 0.0000 -0.0021 -0.0341 18. (0.01156) RY*( 2) C 1 s( 1.17%)p64.63( 75.46%)d20.02( 23.38%) 0.0000 0.0193 0.1044 0.0199 -0.0639 0.8642 0.0035 -0.0596 0.0000 0.0000 -0.4103 0.0000 0.0000 -0.2513 0.0477 19. (0.00301) RY*( 3) C 1 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0324 0.0840 0.0000 0.7725 0.6287 0.0000 0.0000 20. (0.00228) RY*( 4) C 1 s( 1.49%)p14.37( 21.48%)d51.54( 77.02%) 0.0000 -0.0034 -0.0538 0.1097 -0.0275 -0.4617 -0.0042 0.0294 0.0000 0.0000 -0.5614 0.0000 0.0000 -0.6695 0.0826 21. (0.00162) RY*( 5) C 1 s( 15.96%)p 0.37( 5.97%)d 4.89( 78.07%) 0.0000 -0.0039 0.3683 0.1546 0.0071 -0.1471 0.0399 0.1908 0.0000 0.0000 -0.6248 0.0000 0.0000 0.6226 -0.0517 22. (0.00144) RY*( 6) C 1 s( 0.00%)p 1.00( 65.80%)d 0.52( 34.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0477 -0.8097 0.0000 -0.3150 0.4928 0.0000 0.0000 23. (0.00032) RY*( 7) C 1 s( 72.76%)p 0.08( 5.59%)d 0.30( 21.65%) 0.0000 -0.0036 0.6090 0.5973 -0.0218 0.0165 0.0132 0.2345 0.0000 0.0000 0.3448 0.0000 0.0000 -0.2122 0.2294 24. (0.00009) RY*( 8) C 1 s( 83.29%)p 0.12( 10.27%)d 0.08( 6.44%) 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( 6.98%)p 0.02( 0.15%)d13.30( 92.87%) 27. (0.00174) RY*( 1) O 2 s( 0.19%)p99.99( 98.71%)d 5.69( 1.10%) 0.0000 -0.0036 -0.0163 0.0406 -0.0124 0.9746 0.0072 -0.1923 0.0000 0.0000 -0.0461 0.0000 0.0000 -0.0935 -0.0095 28. (0.00073) RY*( 2) O 2 s( 76.63%)p 0.28( 21.21%)d 0.03( 2.16%) 0.0000 0.0078 0.8753 0.0120 -0.0096 -0.0835 -0.0207 -0.4523 0.0000 0.0000 -0.0538 0.0000 0.0000 -0.0730 0.1157 29. (0.00063) RY*( 3) O 2 s( 0.00%)p 1.00( 95.31%)d 0.05( 4.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0027 0.9763 0.0000 0.1574 -0.1486 0.0000 0.0000 30. (0.00022) RY*( 4) O 2 s( 28.49%)p 0.04( 1.20%)d 2.47( 70.31%) 0.0000 -0.0202 0.0625 0.5297 0.0232 -0.0354 0.0469 0.0894 0.0000 0.0000 0.5394 0.0000 0.0000 -0.5677 -0.2998 31. (0.00010) RY*( 5) O 2 s( 36.25%)p 1.59( 57.81%)d 0.16( 5.94%) 0.0000 0.0087 -0.4063 0.4443 -0.0101 -0.1753 -0.0052 -0.7398 0.0000 0.0000 -0.2259 0.0000 0.0000 0.0755 -0.0512 32. (0.00003) RY*( 6) O 2 s( 5.00%)p 0.23( 1.13%)d18.79( 93.88%) 33. (0.00001) RY*( 7) O 2 s( 0.00%)p 1.00( 2.56%)d38.12( 97.44%) 34. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 2.48%)d39.26( 97.52%) 35. (0.00000) RY*( 9) O 2 s( 50.54%)p 0.40( 20.12%)d 0.58( 29.34%) 36. (0.00000) RY*(10) O 2 s( 2.93%)p 0.18( 0.54%)d32.96( 96.53%) 37. (0.00159) RY*( 1) O 3 s( 77.13%)p 0.22( 16.72%)d 0.08( 6.15%) 0.0000 0.0017 0.8738 0.0883 -0.0084 -0.3603 -0.0099 0.1929 0.0000 0.0000 -0.0527 0.0000 0.0000 0.2422 -0.0022 38. (0.00079) RY*( 2) O 3 s( 7.88%)p 9.82( 77.31%)d 1.88( 14.82%) 0.0000 0.0015 0.2673 -0.0856 -0.0031 0.3757 -0.0011 -0.7949 0.0000 0.0000 -0.3366 0.0000 0.0000 0.1859 0.0183 39. (0.00076) RY*( 3) O 3 s( 0.00%)p 1.00( 88.84%)d 0.13( 11.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.9425 0.0000 0.2140 0.2566 0.0000 0.0000 40. (0.00005) RY*( 4) O 3 s( 2.27%)p37.87( 85.97%)d 5.18( 11.76%) 41. (0.00003) RY*( 5) O 3 s( 0.43%)p24.05( 10.45%)d99.99( 89.12%) 42. (0.00000) RY*( 6) O 3 s( 98.45%)p 0.01( 1.46%)d 0.00( 0.09%) 43. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 5.00%)d19.02( 95.00%) 44. (0.00001) RY*( 8) O 3 s( 0.00%)p 1.00( 6.30%)d14.87( 93.70%) 45. (0.00001) RY*( 9) O 3 s( 13.72%)p 0.56( 7.71%)d 5.73( 78.58%) 46. (0.00001) RY*(10) O 3 s( 0.12%)p 4.78( 0.59%)d99.99( 99.28%) 47. (0.00096) RY*( 1) H 4 s( 96.27%)p 0.04( 3.73%) 0.0123 0.9811 -0.0959 -0.1675 0.0000 48. (0.00096) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 49. (0.00068) RY*( 3) H 4 s( 0.26%)p99.99( 99.74%) 0.0039 0.0504 0.9651 -0.2570 0.0000 50. (0.00001) RY*( 4) H 4 s( 3.69%)p26.13( 96.31%) 51. (0.00117) RY*( 1) C 5 s( 1.85%)p52.96( 97.87%)d 0.15( 0.28%) 0.0000 -0.0038 0.1351 -0.0151 0.0093 0.7498 0.0090 0.6452 0.0000 0.0000 -0.0157 0.0000 0.0000 -0.0361 -0.0349 52. (0.00070) RY*( 2) C 5 s( 25.52%)p 2.54( 64.85%)d 0.38( 9.63%) 0.0000 -0.0105 0.5044 -0.0258 -0.0052 0.4797 0.0105 -0.6467 0.0000 0.0000 -0.0467 0.0000 0.0000 0.3061 0.0205 53. (0.00021) RY*( 3) C 5 s( 0.00%)p 1.00( 22.08%)d 3.53( 77.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0136 0.4697 0.0000 -0.3545 0.8084 0.0000 0.0000 54. (0.00011) RY*( 4) C 5 s( 2.52%)p 6.43( 16.21%)d32.27( 81.28%) 0.0000 0.0053 0.1018 0.1216 -0.0075 -0.2504 -0.0158 0.3147 0.0000 0.0000 -0.1127 0.0000 0.0000 0.8895 -0.0945 55. (0.00004) RY*( 5) C 5 s( 65.93%)p 0.24( 15.55%)d 0.28( 18.52%) 56. (0.00004) RY*( 6) C 5 s( 8.85%)p 0.03( 0.24%)d10.27( 90.91%) 57. (0.00002) RY*( 7) C 5 s( 0.00%)p 1.00( 26.36%)d 2.79( 73.64%) 58. (0.00000) RY*( 8) C 5 s( 87.08%)p 0.05( 3.95%)d 0.10( 8.97%) 59. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 51.62%)d 0.94( 48.38%) 60. (0.00000) RY*(10) C 5 s( 8.27%)p 0.17( 1.44%)d10.91( 90.29%) 61. (0.00091) RY*( 1) H 6 s( 99.54%)p 0.00( 0.46%) -0.0006 0.9977 -0.0171 0.0507 0.0417 62. (0.00009) RY*( 2) H 6 s( 0.45%)p99.99( 99.55%) 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. (0.00091) RY*( 1) H 7 s( 99.54%)p 0.00( 0.46%) -0.0006 0.9977 -0.0171 0.0507 -0.0417 66. (0.00009) RY*( 2) H 7 s( 0.45%)p99.99( 99.55%) 67. (0.00008) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 68. (0.00000) RY*( 4) H 7 s( 0.05%)p99.99( 99.95%) 69. (0.00124) RY*( 1) H 8 s( 99.77%)p 0.00( 0.23%) -0.0007 0.9989 -0.0025 0.0475 0.0000 70. (0.00007) RY*( 2) H 8 s( 0.22%)p99.99( 99.78%) 71. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 72. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 73. (0.01963) BD*( 1) C 1 - O 2 ( 66.02%) 0.8125* C 1 s( 33.86%)p 1.95( 66.03%)d 0.00( 0.11%) -0.0002 0.5806 -0.0389 -0.0039 0.2019 0.0065 0.7849 0.0585 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0285 -0.0110 ( 33.98%) -0.5829* O 2 s( 42.44%)p 1.35( 57.15%)d 0.01( 0.41%) 0.0000 0.6513 -0.0171 -0.0006 -0.2164 0.0037 -0.7242 0.0115 0.0000 0.0000 0.0314 0.0000 0.0000 -0.0472 -0.0296 74. (0.19880) 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 0.0125 0.0412 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 0.0000 0.0000 0.9982 -0.0091 0.0000 -0.0154 -0.0575 0.0000 0.0000 75. (0.10631) BD*( 1) C 1 - O 3 ( 68.97%) 0.8305* C 1 s( 26.99%)p 2.69( 72.73%)d 0.01( 0.27%) -0.0001 0.5193 -0.0110 -0.0085 -0.8344 -0.0452 -0.1701 0.0147 0.0000 0.0000 0.0250 0.0000 0.0000 0.0404 -0.0219 ( 31.03%) -0.5571* O 3 s( 33.84%)p 1.95( 66.09%)d 0.00( 0.07%) 0.0000 0.5817 0.0019 -0.0013 0.7917 0.0024 0.1844 0.0063 0.0000 0.0000 -0.0039 0.0000 0.0000 0.0224 -0.0144 76. (0.06337) BD*( 1) C 1 - C 5 ( 52.23%) 0.7227* C 1 s( 39.09%)p 1.56( 60.85%)d 0.00( 0.06%) 0.0000 0.6243 0.0332 0.0059 0.5076 0.0098 -0.5920 0.0159 0.0000 0.0000 -0.0221 0.0000 0.0000 -0.0101 -0.0047 ( 47.77%) -0.6911* C 5 s( 25.95%)p 2.85( 73.99%)d 0.00( 0.06%) 0.0001 0.5094 -0.0014 0.0016 -0.5524 -0.0026 0.6593 0.0040 0.0000 0.0000 -0.0212 0.0000 0.0000 -0.0020 -0.0108 77. (0.00884) BD*( 1) O 3 - H 4 ( 25.07%) 0.5007* O 3 s( 21.81%)p 3.58( 78.11%)d 0.00( 0.07%) -0.0002 0.4667 -0.0162 0.0036 -0.1393 -0.0298 -0.8721 -0.0176 0.0000 0.0000 -0.0109 0.0000 0.0000 -0.0195 -0.0154 ( 74.93%) -0.8656* H 4 s( 99.78%)p 0.00( 0.22%) 0.9989 -0.0039 0.0083 0.0456 0.0000 78. (0.00608) BD*( 1) C 5 - H 6 ( 37.53%) 0.6126* C 5 s( 24.20%)p 3.13( 75.76%)d 0.00( 0.05%) 0.0001 -0.4919 -0.0009 0.0005 0.1319 -0.0149 0.4902 0.0055 -0.7069 -0.0009 -0.0044 0.0081 0.0159 0.0050 -0.0104 ( 62.47%) -0.7904* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0004 -0.0128 0.0175 79. (0.00608) BD*( 1) C 5 - H 7 ( 37.53%) 0.6126* C 5 s( 24.20%)p 3.13( 75.76%)d 0.00( 0.05%) 0.0001 -0.4919 -0.0009 0.0005 0.1319 -0.0149 0.4902 0.0055 0.7069 0.0009 -0.0044 -0.0081 -0.0159 0.0050 -0.0104 ( 62.47%) -0.7904* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0004 -0.0128 -0.0175 80. (0.00565) BD*( 1) C 5 - H 8 ( 36.39%) 0.6033* C 5 s( 25.64%)p 2.90( 74.32%)d 0.00( 0.04%) 0.0001 -0.5063 0.0025 0.0003 -0.8120 0.0024 -0.2895 0.0091 0.0000 0.0000 -0.0122 0.0000 0.0000 -0.0124 0.0100 ( 63.61%) -0.7975* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0010 0.0200 0.0077 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 2 90.0 73.9 90.0 76.1 2.2 -- -- -- 2. BD ( 2) C 1 - O 2 90.0 73.9 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - O 3 90.0 193.9 90.0 190.0 3.8 -- -- -- 4. BD ( 1) C 1 - C 5 90.0 309.2 90.0 311.9 2.7 -- -- -- 5. BD ( 1) O 3 - H 4 90.0 263.6 90.0 259.2 4.3 -- -- -- 13. LP ( 1) O 2 -- -- 90.0 75.5 -- -- -- -- 14. LP ( 2) O 2 -- -- 90.0 344.4 -- -- -- -- 15. LP ( 1) O 3 -- -- 90.0 142.7 -- -- -- -- 16. LP ( 2) O 3 -- -- 0.0 0.0 -- -- -- -- 74. BD*( 2) C 1 - O 2 90.0 73.9 0.0 0.0 90.0 0.0 0.0 90.0 75. BD*( 1) C 1 - O 3 90.0 193.9 90.0 190.0 3.8 -- -- -- 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 / 79. BD*( 1) C 5 - H 7 1.42 0.80 0.030 3. BD ( 1) C 1 - O 3 / 80. BD*( 1) C 5 - H 8 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 2.94 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 2.14 1.16 0.044 6. BD ( 1) C 5 - H 6 / 74. BD*( 2) C 1 - O 2 4.24 0.55 0.045 7. BD ( 1) C 5 - H 7 / 22. RY*( 6) C 1 0.60 1.59 0.028 7. BD ( 1) C 5 - H 7 / 73. BD*( 1) C 1 - O 2 2.14 1.16 0.044 7. BD ( 1) C 5 - H 7 / 74. BD*( 2) C 1 - O 2 4.24 0.55 0.045 8. BD ( 1) C 5 - H 8 / 17. RY*( 1) C 1 0.80 1.27 0.028 8. BD ( 1) C 5 - H 8 / 75. BD*( 1) C 1 - O 3 4.79 0.87 0.059 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 / 69. RY*( 1) H 8 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 2.68 1.03 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 36.01 0.59 0.132 14. LP ( 2) O 2 / 76. BD*( 1) C 1 - C 5 20.08 0.61 0.101 15. LP ( 1) O 3 / 18. RY*( 2) C 1 3.39 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 1.35 1.23 0.036 15. LP ( 1) O 3 / 76. BD*( 1) C 1 - C 5 5.20 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 44.59 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 0.67 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 / 34. RY*( 8) O 2 0.55 1.81 0.089 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 / 79. BD*( 1) C 5 - H 7 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 0.69 1.32 0.116 75. BD*( 1) C 1 - O 3 / 41. RY*( 5) O 3 0.51 2.06 0.125 75. BD*( 1) C 1 - O 3 / 76. BD*( 1) C 1 - C 5 6.19 0.02 0.030 75. BD*( 1) C 1 - O 3 / 77. BD*( 1) O 3 - H 4 1.92 0.08 0.045 75. BD*( 1) C 1 - O 3 / 80. BD*( 1) C 5 - H 8 1.10 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 1.99625 -1.09066 17(g),77(v),76(g) 2. BD ( 2) C 1 - O 2 1.99094 -0.37785 78(v),79(v),74(g),39(v) 3. BD ( 1) C 1 - O 3 1.99647 -0.91983 80(v) 4. BD ( 1) C 1 - C 5 1.99520 -0.66096 27(v),73(g),38(v) 5. BD ( 1) O 3 - H 4 1.98675 -0.75617 73(v),18(v),21(v) 6. BD ( 1) C 5 - H 6 1.97794 -0.53155 74(v),73(v),22(v) 7. BD ( 1) C 5 - H 7 1.97794 -0.53155 74(v),73(v),22(v) 8. BD ( 1) C 5 - H 8 1.98659 -0.52473 75(v),17(v) 9. CR ( 1) C 1 1.99949 -10.21088 52(v),75(g),77(v) 10. CR ( 1) O 2 1.99978 -18.86642 17(v),76(v) 11. CR ( 1) O 3 1.99978 -19.00382 18(v) 12. CR ( 1) C 5 1.99935 -10.08468 18(v),73(v),17(v),69(v) 13. LP ( 1) O 2 1.97741 -0.67615 17(v),76(v),75(v),24(v) 14. LP ( 2) O 2 1.84213 -0.24986 75(v),76(v),18(v),20(v) 32(g) 15. LP ( 1) O 3 1.97648 -0.60094 76(v),18(v),73(v),49(v) 16. LP ( 2) O 3 1.82977 -0.33008 74(v),19(v),48(v),25(v) 17. RY*( 1) C 1 0.01751 0.74774 18. RY*( 2) C 1 0.01156 1.12360 19. RY*( 3) C 1 0.00301 2.15309 20. RY*( 4) C 1 0.00228 2.17153 21. RY*( 5) C 1 0.00162 2.17933 22. RY*( 6) C 1 0.00144 1.06189 23. RY*( 7) C 1 0.00032 1.36396 24. RY*( 8) C 1 0.00009 3.53384 25. RY*( 9) C 1 0.00000 1.52954 26. RY*( 10) C 1 0.00001 2.28948 27. RY*( 1) O 2 0.00174 1.20079 28. RY*( 2) O 2 0.00073 1.95453 29. RY*( 3) O 2 0.00063 1.06762 30. RY*( 4) O 2 0.00022 2.71046 31. RY*( 5) O 2 0.00010 1.19226 32. RY*( 6) O 2 0.00003 2.07981 33. RY*( 7) O 2 0.00001 1.80373 34. RY*( 8) O 2 0.00000 1.82606 35. RY*( 9) O 2 0.00000 3.06400 36. RY*( 10) O 2 0.00000 1.91562 37. RY*( 1) O 3 0.00159 1.66095 38. RY*( 2) O 3 0.00079 1.25668 39. RY*( 3) O 3 0.00076 1.02260 40. RY*( 4) O 3 0.00005 1.28611 41. RY*( 5) O 3 0.00003 2.39952 42. RY*( 6) O 3 0.00000 3.69917 43. RY*( 7) O 3 0.00000 1.91826 44. RY*( 8) O 3 0.00001 1.85600 45. RY*( 9) O 3 0.00001 2.37913 46. RY*( 10) O 3 0.00001 2.24655 47. RY*( 1) H 4 0.00096 0.73576 48. RY*( 2) H 4 0.00096 2.24903 49. RY*( 3) H 4 0.00068 2.41890 50. RY*( 4) H 4 0.00001 2.86296 51. RY*( 1) C 5 0.00117 0.65340 52. RY*( 2) C 5 0.00070 0.90122 53. RY*( 3) C 5 0.00021 1.91429 54. RY*( 4) C 5 0.00011 2.05944 55. RY*( 5) C 5 0.00004 1.66246 56. RY*( 6) C 5 0.00004 2.47563 57. RY*( 7) C 5 0.00002 1.83341 58. RY*( 8) C 5 0.00000 3.77510 59. RY*( 9) C 5 0.00000 1.31737 60. RY*( 10) C 5 0.00000 2.19905 61. RY*( 1) H 6 0.00091 0.62771 62. RY*( 2) H 6 0.00009 2.31316 63. RY*( 3) H 6 0.00008 2.28998 64. RY*( 4) H 6 0.00000 2.96746 65. RY*( 1) H 7 0.00091 0.62771 66. RY*( 2) H 7 0.00009 2.31316 67. RY*( 3) H 7 0.00008 2.28998 68. RY*( 4) H 7 0.00000 2.96746 69. RY*( 1) H 8 0.00124 0.62109 70. RY*( 2) H 8 0.00007 2.32430 71. RY*( 3) H 8 0.00006 2.30312 72. RY*( 4) H 8 0.00001 3.00055 73. BD*( 1) C 1 - O 2 0.01963 0.62700 74. BD*( 2) C 1 - O 2 0.19880 0.01433 19(g),29(g),78(v),79(v) 25(g),34(g) 75. BD*( 1) C 1 - O 3 0.10631 0.34315 76(g),77(g),18(g),80(v) 23(g),20(g),37(g),41(g) 76. BD*( 1) C 1 - C 5 0.06337 0.35883 77. BD*( 1) O 3 - H 4 0.00884 0.42081 78. BD*( 1) C 5 - H 6 0.00608 0.42209 79. BD*( 1) C 5 - H 7 0.00608 0.42209 80. BD*( 1) C 5 - H 8 0.00565 0.45364 ------------------------------- Total Lewis 31.53226 ( 98.5383%) Valence non-Lewis 0.41474 ( 1.2961%) Rydberg non-Lewis 0.05300 ( 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) geom=connectivity integral=gr id=ultrafine pop=(full,nbo)||Title Card Required||0,1|C,-0.0908836441, 0.175968196,0.|O,-0.345436752,1.3520410132,0.|O,-1.1012889765,-0.73935 16788,0.|H,-0.7408238139,-1.6373977519,0.|C,1.3126574396,-0.4053084891 ,0.|H,1.4726154772,-1.0307294627,0.8853736501|H,1.4726154772,-1.030729 4627,-0.8853736501|H,2.0366538825,0.408405416,0.||Version=EM64W-G09Rev D.01|State=1-A'|HF=-229.0816911|RMSD=7.586e-009|RMSF=1.303e-004|Dipole =0.8816578,-1.4386616,0.|Quadrupole=-0.7950908,0.3136497,0.4814411,0.7 396547,0.,0.|PG=CS [SG(C2H2O2),X(H2)]||@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 16:01:58 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_ACETIC_OPTF_POP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0908836441,0.175968196,0. O,0,-0.345436752,1.3520410132,0. O,0,-1.1012889765,-0.7393516788,0. H,0,-0.7408238139,-1.6373977519,0. C,0,1.3126574396,-0.4053084891,0. H,0,1.4726154772,-1.0307294627,0.8853736501 H,0,1.4726154772,-1.0307294627,-0.8853736501 H,0,2.0366538825,0.408405416,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2033 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3634 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5191 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) 1.0957 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0892 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9603 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 124.7098 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 115.3299 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 110.3033 calculate D2E/DX2 analytically ! ! A5 A(1,5,6) 110.6877 calculate D2E/DX2 analytically ! ! A6 A(1,5,7) 110.6877 calculate D2E/DX2 analytically ! ! A7 A(1,5,8) 109.164 calculate D2E/DX2 analytically ! ! A8 A(6,5,7) 107.8062 calculate D2E/DX2 analytically ! ! A9 A(6,5,8) 109.2316 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.2316 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,6) 120.2638 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) -120.2638 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,8) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,6) -59.7362 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,7) 59.7362 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,8) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090884 0.175968 0.000000 2 8 0 -0.345437 1.352041 0.000000 3 8 0 -1.101289 -0.739352 0.000000 4 1 0 -0.740824 -1.637398 0.000000 5 6 0 1.312657 -0.405308 0.000000 6 1 0 1.472615 -1.030729 0.885374 7 1 0 1.472615 -1.030729 -0.885374 8 1 0 2.036654 0.408405 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.203306 0.000000 3 O 1.363352 2.223789 0.000000 4 H 1.926322 3.015473 0.967689 0.000000 5 C 1.519148 2.416103 2.436949 2.394750 0.000000 6 H 2.164379 3.125187 2.737475 2.459928 1.095730 7 H 2.164379 3.125187 2.737475 2.459928 1.095730 8 H 2.140197 2.562187 3.341262 3.449593 1.089175 6 7 8 6 H 0.000000 7 H 1.770747 0.000000 8 H 1.781330 1.781330 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.191525 0.000000 2 8 0 0.333558 1.347675 0.000000 3 8 0 -1.323617 -0.135230 0.000000 4 1 0 -1.432092 -1.096819 0.000000 5 6 0 0.960083 -0.985781 0.000000 6 1 0 0.804350 -1.612268 0.885374 7 1 0 0.804350 -1.612268 -0.885374 8 1 0 1.983358 -0.612673 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9408979 9.5413697 5.2644314 Standard basis: 6-31G(d,p) (6D, 7F) There are 57 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 57 symmetry adapted basis functions of A' symmetry. There are 23 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 120.5244195391 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 6.19D-03 NBF= 57 23 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 57 23 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\1styearlab\TWEBB_ACETIC_OPTF_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (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') Keep R1 ints in memory in symmetry-blocked form, NReq=8018407. 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) = -229.081691062 A.U. after 1 cycles NFock= 1 Conv=0.27D-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 symmetry-blocked form, NReq=7982929. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 4.27D-15 4.17D-09 XBig12= 2.39D+01 2.38D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.27D-15 4.17D-09 XBig12= 4.10D+00 5.70D-01. 24 vectors produced by pass 2 Test12= 4.27D-15 4.17D-09 XBig12= 2.97D-02 3.44D-02. 24 vectors produced by pass 3 Test12= 4.27D-15 4.17D-09 XBig12= 8.42D-05 1.86D-03. 24 vectors produced by pass 4 Test12= 4.27D-15 4.17D-09 XBig12= 1.05D-07 8.86D-05. 14 vectors produced by pass 5 Test12= 4.27D-15 4.17D-09 XBig12= 8.50D-11 1.54D-06. 3 vectors produced by pass 6 Test12= 4.27D-15 4.17D-09 XBig12= 3.66D-14 3.05D-08. InvSVY: IOpt=1 It= 1 EMax= 6.99D-16 Solved reduced A of dimension 137 with 24 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 -- -19.19620 -19.13418 -10.32297 -10.21148 -1.09909 Alpha occ. eigenvalues -- -1.01826 -0.75764 -0.61602 -0.51638 -0.47077 Alpha occ. eigenvalues -- -0.46289 -0.41902 -0.39807 -0.37643 -0.31608 Alpha occ. eigenvalues -- -0.27210 Alpha virt. eigenvalues -- 0.00964 0.04938 0.11644 0.14933 0.15642 Alpha virt. eigenvalues -- 0.19430 0.30803 0.33268 0.51357 0.52843 Alpha virt. eigenvalues -- 0.56865 0.59051 0.61563 0.67040 0.72517 Alpha virt. eigenvalues -- 0.77248 0.81793 0.84323 0.87695 0.90170 Alpha virt. eigenvalues -- 0.92701 0.97788 1.02644 1.08040 1.09866 Alpha virt. eigenvalues -- 1.29257 1.34304 1.39344 1.40662 1.50736 Alpha virt. eigenvalues -- 1.55761 1.69601 1.71205 1.74817 1.79519 Alpha virt. eigenvalues -- 1.85800 1.87046 2.00842 2.01223 2.04048 Alpha virt. eigenvalues -- 2.04317 2.18560 2.21913 2.28520 2.38455 Alpha virt. eigenvalues -- 2.46994 2.47746 2.56431 2.58886 2.65537 Alpha virt. eigenvalues -- 2.70415 2.77932 2.86716 2.91200 3.01948 Alpha virt. eigenvalues -- 3.13755 3.19242 3.39098 3.41247 3.45977 Alpha virt. eigenvalues -- 3.95061 4.07513 4.21015 4.55327 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19620 -19.13418 -10.32297 -10.21148 -1.09909 1 1 C 1S -0.00001 -0.00001 0.99293 -0.00115 -0.11727 2 2S 0.00030 0.00039 0.04817 -0.00035 0.22746 3 2PX -0.00041 -0.00007 -0.00069 -0.00006 -0.06949 4 2PY -0.00002 -0.00010 0.00035 0.00010 0.05329 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00178 -0.00307 -0.00736 0.00452 0.05554 7 3PX 0.00240 -0.00087 -0.00241 0.00273 0.03057 8 3PY -0.00050 -0.00412 0.00511 -0.00232 -0.03759 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00008 -0.00008 -0.00868 -0.00039 0.00476 11 4YY -0.00005 -0.00094 -0.00832 -0.00040 0.00207 12 4ZZ -0.00001 -0.00005 -0.00955 -0.00019 -0.02047 13 4XY -0.00002 -0.00031 0.00041 0.00021 0.01469 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 -0.09816 17 2S 0.00000 0.02553 0.00059 -0.00015 0.21110 18 2PX 0.00005 -0.00035 -0.00008 0.00002 -0.03418 19 2PY -0.00002 -0.00118 0.00000 0.00000 -0.08952 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00044 0.01518 -0.00424 0.00044 0.20153 22 3PX -0.00044 -0.00061 0.00145 -0.00057 -0.02151 23 3PY 0.00002 -0.00189 0.00188 0.00001 -0.03152 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00009 -0.00822 0.00024 0.00000 -0.00400 26 4YY -0.00006 -0.00767 0.00005 -0.00002 0.00533 27 4ZZ 0.00002 -0.00829 0.00048 -0.00018 -0.00374 28 4XY -0.00001 0.00021 -0.00028 0.00009 0.00695 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 -0.16681 32 2S 0.02582 0.00009 0.00027 -0.00030 0.36630 33 2PX 0.00063 0.00002 -0.00010 -0.00009 0.09200 34 2PY -0.00085 -0.00004 0.00008 -0.00002 -0.04057 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01292 -0.00045 -0.00090 0.00113 0.35282 37 3PX 0.00077 -0.00021 -0.00118 0.00051 0.05000 38 3PY 0.00038 0.00048 -0.00123 0.00050 -0.00304 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00815 0.00002 -0.00062 -0.00004 0.00963 41 4YY -0.00801 -0.00008 0.00008 -0.00017 -0.00307 42 4ZZ -0.00813 0.00004 0.00032 -0.00028 -0.00827 43 4XY 0.00004 -0.00007 -0.00032 0.00004 0.00314 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 0.00699 48 3PX -0.00010 -0.00011 0.00024 0.00007 0.00378 49 3PY -0.00019 0.00005 0.00003 0.00005 0.01804 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 C 1S 0.00002 0.00002 0.00085 0.99292 -0.01774 52 2S 0.00017 0.00010 -0.00029 0.05014 0.03378 53 2PX 0.00004 -0.00002 0.00014 -0.00017 -0.01911 54 2PY 0.00000 -0.00001 -0.00017 -0.00010 0.01833 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S -0.00115 -0.00104 0.00544 -0.01798 -0.00907 57 3PX -0.00010 0.00102 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0.01983 0.03982 68 3PX -0.00001 0.00006 0.00101 0.00002 0.00004 69 3PY -0.00008 0.00095 0.00002 -0.00005 0.00164 70 3PZ -0.00016 0.00185 0.00009 0.00169 0.00038 71 7 H 1S -0.00174 0.02806 0.00208 0.03112 0.06322 72 2S -0.00076 0.01206 0.00117 0.01983 0.03982 73 3PX -0.00001 0.00006 0.00101 0.00002 0.00004 74 3PY -0.00008 0.00095 0.00002 -0.00005 0.00164 75 3PZ -0.00016 0.00185 0.00009 0.00169 0.00038 76 8 H 1S -0.00186 0.03073 0.08680 0.01199 0.00000 77 2S -0.00085 0.01394 0.05148 0.00457 0.00000 78 3PX -0.00022 0.00256 0.00184 0.00062 0.00000 79 3PY -0.00003 0.00039 0.00076 0.00042 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00110 56 57 58 59 60 56 3S 0.39576 57 3PX 0.00000 0.09358 58 3PY 0.00000 0.00000 0.10520 59 3PZ 0.00000 0.00000 0.00000 0.08051 60 4XX -0.00319 0.00000 0.00000 0.00000 0.00117 61 4YY -0.00478 0.00000 0.00000 0.00000 0.00003 62 4ZZ -0.00456 0.00000 0.00000 0.00000 -0.00012 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 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2S -0.00013 0.00188 0.00002 0.00006 0.00061 68 3PX -0.00001 -0.00001 -0.00004 0.00000 0.00000 69 3PY 0.00000 -0.00007 0.00000 0.00001 0.00002 70 3PZ -0.00005 0.00002 0.00001 0.00000 0.00002 71 7 H 1S -0.00052 0.00131 0.00010 0.00028 0.00274 72 2S -0.00013 0.00188 0.00002 0.00006 0.00061 73 3PX -0.00001 -0.00001 -0.00004 0.00000 0.00000 74 3PY 0.00000 -0.00007 0.00000 0.00001 0.00002 75 3PZ -0.00005 0.00002 0.00001 0.00000 0.00002 76 8 H 1S -0.00096 -0.00103 0.00132 0.00000 0.00000 77 2S -0.00146 -0.00187 0.00028 0.00000 0.00000 78 3PX -0.00005 -0.00005 0.00003 0.00000 0.00000 79 3PY 0.00001 0.00000 -0.00004 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00003 66 67 68 69 70 66 6 H 1S 0.21289 67 2S 0.10748 0.14242 68 3PX 0.00000 0.00000 0.00015 69 3PY 0.00000 0.00000 0.00000 0.00026 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 71 7 H 1S -0.00036 -0.00604 0.00000 0.00000 0.00010 72 2S -0.00604 -0.01792 0.00000 0.00000 0.00023 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00010 0.00023 0.00000 0.00000 0.00001 76 8 H 1S -0.00036 -0.00578 0.00007 0.00003 0.00000 77 2S -0.00429 -0.01128 0.00025 0.00003 -0.00005 78 3PX 0.00002 -0.00005 0.00000 0.00000 0.00000 79 3PY 0.00003 0.00008 0.00000 0.00000 0.00000 80 3PZ 0.00004 0.00017 0.00000 0.00000 0.00000 71 72 73 74 75 71 7 H 1S 0.21289 72 2S 0.10748 0.14242 73 3PX 0.00000 0.00000 0.00015 74 3PY 0.00000 0.00000 0.00000 0.00026 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 76 8 H 1S -0.00036 -0.00578 0.00007 0.00003 0.00000 77 2S -0.00429 -0.01128 0.00025 0.00003 -0.00005 78 3PX 0.00002 -0.00005 0.00000 0.00000 0.00000 79 3PY 0.00003 0.00008 0.00000 0.00000 0.00000 80 3PZ 0.00004 0.00017 0.00000 0.00000 0.00000 76 77 78 79 80 76 8 H 1S 0.21274 77 2S 0.09754 0.12291 78 3PX 0.00000 0.00000 0.00041 79 3PY 0.00000 0.00000 0.00000 0.00017 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 Gross orbital populations: 1 1 1 C 1S 1.99199 2 2S 0.72750 3 2PX 0.65279 4 2PY 0.76578 5 2PZ 0.50507 6 3S 0.29788 7 3PX 0.07716 8 3PY 0.06039 9 3PZ 0.27902 10 4XX 0.00964 11 4YY 0.01795 12 4ZZ -0.02992 13 4XY 0.04404 14 4XZ 0.01374 15 4YZ 0.01845 16 2 O 1S 1.99251 17 2S 0.90829 18 2PX 1.09979 19 2PY 0.94318 20 2PZ 0.83430 21 3S 1.02107 22 3PX 0.64644 23 3PY 0.43346 24 3PZ 0.54953 25 4XX -0.01288 26 4YY -0.00064 27 4ZZ -0.00841 28 4XY 0.00775 29 4XZ 0.00083 30 4YZ 0.01031 31 3 O 1S 1.99242 32 2S 0.90572 33 2PX 0.93676 34 2PY 0.90295 35 2PZ 1.08329 36 3S 0.95574 37 3PX 0.50167 38 3PY 0.46885 39 3PZ 0.71760 40 4XX 0.00709 41 4YY -0.00141 42 4ZZ -0.01055 43 4XY 0.00265 44 4XZ 0.00452 45 4YZ 0.00100 46 4 H 1S 0.49553 47 2S 0.14730 48 3PX 0.00732 49 3PY 0.02184 50 3PZ 0.00977 51 5 C 1S 1.99195 52 2S 0.68510 53 2PX 0.71809 54 2PY 0.70668 55 2PZ 0.71464 56 3S 0.63893 57 3PX 0.33352 58 3PY 0.30773 59 3PZ 0.33553 60 4XX -0.00650 61 4YY -0.01028 62 4ZZ -0.00938 63 4XY 0.00776 64 4XZ 0.00149 65 4YZ 0.00865 66 6 H 1S 0.52397 67 2S 0.32720 68 3PX 0.00233 69 3PY 0.00407 70 3PZ 0.00577 71 7 H 1S 0.52397 72 2S 0.32720 73 3PX 0.00233 74 3PY 0.00407 75 3PZ 0.00577 76 8 H 1S 0.52453 77 2S 0.30602 78 3PX 0.00684 79 3PY 0.00275 80 3PZ 0.00223 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323290 0.620267 0.247096 -0.017492 0.322098 -0.022543 2 O 0.620267 7.956298 -0.077810 0.005183 -0.085444 0.001118 3 O 0.247096 -0.077810 8.124806 0.272424 -0.106455 0.002248 4 H -0.017492 0.005183 0.272424 0.418821 0.002755 0.000069 5 C 0.322098 -0.085444 -0.106455 0.002755 5.203163 0.362217 6 H -0.022543 0.001118 0.002248 0.000069 0.362217 0.571030 7 H -0.022543 0.001118 0.002248 0.000069 0.362217 -0.029708 8 H -0.018712 0.004788 0.003723 -0.000069 0.363365 -0.021085 7 8 1 C -0.022543 -0.018712 2 O 0.001118 0.004788 3 O 0.002248 0.003723 4 H 0.000069 -0.000069 5 C 0.362217 0.363365 6 H -0.029708 -0.021085 7 H 0.571030 -0.021085 8 H -0.021085 0.531448 Mulliken charges: 1 1 C 0.568539 2 O -0.425517 3 O -0.468280 4 H 0.318240 5 C -0.423916 6 H 0.136654 7 H 0.136654 8 H 0.157626 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.568539 2 O -0.425517 3 O -0.150040 5 C 0.007018 APT charges: 1 1 C 1.115673 2 O -0.684064 3 O -0.683218 4 H 0.271790 5 C -0.079168 6 H 0.013247 7 H 0.013247 8 H 0.032492 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.115673 2 O -0.684064 3 O -0.411428 5 C -0.020181 Electronic spatial extent (au): = 254.8735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2390 Y= -4.2821 Z= 0.0000 Tot= 4.2888 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2553 YY= -24.0960 ZZ= -22.7043 XY= 1.1701 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0966 YY= -0.7441 ZZ= 0.6476 XY= 1.1701 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8609 YYY= -5.4165 ZZZ= 0.0000 XYY= -5.8955 XXY= -3.6080 XXZ= 0.0000 XZZ= -1.1312 YZZ= 0.3125 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -131.7475 YYYY= -141.3545 ZZZZ= -25.4818 XXXY= 16.4655 XXXZ= 0.0000 YYYX= 13.1635 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.3260 XXZZ= -28.0792 YYZZ= -25.3168 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.1200 N-N= 1.205244195391D+02 E-N=-7.779675621972D+02 KE= 2.270798020630D+02 Symmetry A' KE= 2.168155054517D+02 Symmetry A" KE= 1.026429661131D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.196204 29.026882 2 O -19.134177 29.027043 3 O -10.322967 15.887123 4 O -10.211481 15.881674 5 O -1.099086 2.516504 6 O -1.018255 2.786366 7 O -0.757643 1.480486 8 O -0.616021 2.053711 9 O -0.516380 1.615316 10 O -0.470774 1.220637 11 O -0.462888 1.743137 12 O -0.419024 1.899165 13 O -0.398072 1.559518 14 O -0.376426 2.101473 15 O -0.316078 2.351994 16 O -0.272098 2.388871 17 V 0.009641 2.069528 18 V 0.049381 1.192336 19 V 0.116445 1.114748 20 V 0.149326 1.022609 21 V 0.156417 1.088119 22 V 0.194295 2.232020 23 V 0.308034 2.117333 24 V 0.332684 1.842462 25 V 0.513566 1.836024 26 V 0.528432 2.313372 27 V 0.568646 2.273308 28 V 0.590506 1.886101 29 V 0.615631 1.877098 30 V 0.670405 3.249167 31 V 0.725165 2.427610 32 V 0.772479 2.646425 33 V 0.817935 2.458298 34 V 0.843234 2.410027 35 V 0.876955 2.655807 36 V 0.901698 2.572428 37 V 0.927010 3.464491 38 V 0.977885 2.913367 39 V 1.026442 3.369301 40 V 1.080402 3.052214 41 V 1.098660 2.336789 42 V 1.292574 2.404691 43 V 1.343038 2.567265 44 V 1.393438 2.733087 45 V 1.406616 2.600614 46 V 1.507357 2.768435 47 V 1.557613 2.581220 48 V 1.696015 3.081347 49 V 1.712046 2.799767 50 V 1.748171 3.096303 51 V 1.795185 3.115532 52 V 1.857995 3.156266 53 V 1.870457 2.965834 54 V 2.008416 2.850423 55 V 2.012233 3.295781 56 V 2.040485 3.173959 57 V 2.043166 3.420111 58 V 2.185601 3.346164 59 V 2.219131 3.325791 60 V 2.285201 3.728444 61 V 2.384554 3.935276 62 V 2.469936 3.674429 63 V 2.477459 3.535338 64 V 2.564309 3.741797 65 V 2.588860 4.169279 66 V 2.655366 3.678302 67 V 2.704148 4.303491 68 V 2.779317 3.918670 69 V 2.867155 3.952451 70 V 2.912001 4.738043 71 V 3.019476 4.606495 72 V 3.137554 4.938219 73 V 3.192424 4.902771 74 V 3.390981 5.063188 75 V 3.412466 5.344663 76 V 3.459775 5.907473 77 V 3.950608 9.888917 78 V 4.075131 10.370438 79 V 4.210152 10.563931 80 V 4.553274 10.231532 Total kinetic energy from orbitals= 2.270798020630D+02 Exact polarizability: 28.136 2.600 32.614 0.000 0.000 19.145 Approx polarizability: 38.518 8.301 50.599 0.000 0.000 26.177 ******************************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 -10.21074 2 C 1 S Val( 2S) 0.78890 -0.17609 3 C 1 S Ryd( 3S) 0.00532 1.34792 4 C 1 S Ryd( 4S) 0.00035 3.26621 5 C 1 px Val( 2p) 0.75603 -0.02673 6 C 1 px Ryd( 3p) 0.00942 0.68492 7 C 1 py Val( 2p) 0.82002 0.00311 8 C 1 py Ryd( 3p) 0.01696 0.69133 9 C 1 pz Val( 2p) 0.77168 -0.12758 10 C 1 pz Ryd( 3p) 0.00199 0.56761 11 C 1 dxy Ryd( 3d) 0.00322 2.61663 12 C 1 dxz Ryd( 3d) 0.00172 1.95648 13 C 1 dyz Ryd( 3d) 0.00168 2.22218 14 C 1 dx2y2 Ryd( 3d) 0.00297 2.51234 15 C 1 dz2 Ryd( 3d) 0.00046 2.33097 16 O 2 S Cor( 1S) 1.99978 -18.86501 17 O 2 S Val( 2S) 1.69951 -0.88655 18 O 2 S Ryd( 3S) 0.00112 1.78256 19 O 2 S Ryd( 4S) 0.00009 3.52725 20 O 2 px Val( 2p) 1.81569 -0.25162 21 O 2 px Ryd( 3p) 0.00183 1.15142 22 O 2 py Val( 2p) 1.61645 -0.30013 23 O 2 py Ryd( 3p) 0.00044 1.27452 24 O 2 pz Val( 2p) 1.41201 -0.23630 25 O 2 pz Ryd( 3p) 0.00061 1.01634 26 O 2 dxy Ryd( 3d) 0.00534 2.11050 27 O 2 dxz Ryd( 3d) 0.00033 1.81593 28 O 2 dyz Ryd( 3d) 0.00480 1.86376 29 O 2 dx2y2 Ryd( 3d) 0.00502 2.26015 30 O 2 dz2 Ryd( 3d) 0.00153 2.01285 31 O 3 S Cor( 1S) 1.99978 -19.00329 32 O 3 S Val( 2S) 1.68836 -0.91952 33 O 3 S Ryd( 3S) 0.00168 1.54639 34 O 3 S Ryd( 4S) 0.00005 3.71266 35 O 3 px Val( 2p) 1.60591 -0.34169 36 O 3 px Ryd( 3p) 0.00176 1.02636 37 O 3 py Val( 2p) 1.57705 -0.31908 38 O 3 py Ryd( 3p) 0.00114 1.25787 39 O 3 pz Val( 2p) 1.82707 -0.32856 40 O 3 pz Ryd( 3p) 0.00091 0.94254 41 O 3 dxy Ryd( 3d) 0.00144 2.29298 42 O 3 dxz Ryd( 3d) 0.00163 1.94369 43 O 3 dyz Ryd( 3d) 0.00092 1.90911 44 O 3 dx2y2 Ryd( 3d) 0.00149 2.78233 45 O 3 dz2 Ryd( 3d) 0.00081 2.31363 46 H 4 S Val( 1S) 0.50371 0.10652 47 H 4 S Ryd( 2S) 0.00092 0.59889 48 H 4 px Ryd( 2p) 0.00067 2.40711 49 H 4 py Ryd( 2p) 0.00111 3.03262 50 H 4 pz Ryd( 2p) 0.00096 2.24903 51 C 5 S Cor( 1S) 1.99935 -10.08448 52 C 5 S Val( 2S) 1.14841 -0.30727 53 C 5 S Ryd( 3S) 0.00023 1.24279 54 C 5 S Ryd( 4S) 0.00001 4.30907 55 C 5 px Val( 2p) 1.22651 -0.12418 56 C 5 px Ryd( 3p) 0.00139 0.60015 57 C 5 py Val( 2p) 1.18390 -0.12070 58 C 5 py Ryd( 3p) 0.00098 0.57314 59 C 5 pz Val( 2p) 1.25207 -0.11878 60 C 5 pz Ryd( 3p) 0.00005 0.60758 61 C 5 dxy Ryd( 3d) 0.00079 2.32481 62 C 5 dxz Ryd( 3d) 0.00020 2.00316 63 C 5 dyz Ryd( 3d) 0.00075 2.46006 64 C 5 dx2y2 Ryd( 3d) 0.00041 2.33644 65 C 5 dz2 Ryd( 3d) 0.00053 2.35081 66 H 6 S Val( 1S) 0.74574 0.05090 67 H 6 S Ryd( 2S) 0.00090 0.62164 68 H 6 px Ryd( 2p) 0.00008 2.28996 69 H 6 py Ryd( 2p) 0.00019 2.54130 70 H 6 pz Ryd( 2p) 0.00027 2.75017 71 H 7 S Val( 1S) 0.74574 0.05090 72 H 7 S Ryd( 2S) 0.00090 0.62164 73 H 7 px Ryd( 2p) 0.00008 2.28996 74 H 7 py Ryd( 2p) 0.00019 2.54130 75 H 7 pz Ryd( 2p) 0.00027 2.75017 76 H 8 S Val( 1S) 0.72622 0.08490 77 H 8 S Ryd( 2S) 0.00124 0.62092 78 H 8 px Ryd( 2p) 0.00030 2.92782 79 H 8 py Ryd( 2p) 0.00011 2.40228 80 H 8 pz Ryd( 2p) 0.00006 2.30312 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.81980 1.99949 3.13664 0.04408 5.18020 O 2 -0.56455 1.99978 6.54364 0.02112 8.56455 O 3 -0.71000 1.99978 6.69839 0.01182 8.71000 H 4 0.49262 0.00000 0.50371 0.00366 0.50738 C 5 -0.81560 1.99935 4.81090 0.00535 6.81560 H 6 0.25282 0.00000 0.74574 0.00144 0.74718 H 7 0.25282 0.00000 0.74574 0.00144 0.74718 H 8 0.27207 0.00000 0.72622 0.00171 0.72793 ======================================================================= * Total * 0.00000 7.99840 23.91099 0.09061 32.00000 Natural Population -------------------------------------------------------- Core 7.99840 ( 99.9800% of 8) Valence 23.91099 ( 99.6291% of 24) Natural Minimal Basis 31.90939 ( 99.7168% of 32) Natural Rydberg Basis 0.09061 ( 0.2832% 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( 0.75) 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 31.25745 0.74255 4 9 0 3 3 2 0.16 2(2) 1.90 30.34390 1.65610 4 10 0 2 2 2 1.02 3(3) 1.90 30.85169 1.14831 4 9 0 3 3 2 0.16 4(4) 1.90 30.34390 1.65610 4 10 0 2 2 2 1.02 5(5) 1.90 30.85169 1.14831 4 9 0 3 3 2 0.16 6(6) 1.90 30.34390 1.65610 4 10 0 2 2 2 1.02 7(7) 1.90 30.85169 1.14831 4 9 0 3 3 2 0.16 8(8) 1.90 30.34390 1.65610 4 10 0 2 2 2 1.02 9(9) 1.90 30.85169 1.14831 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 30.35403 1.64597 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 0.41474 ( 1.296% of 32) Rydberg non-Lewis 0.05300 ( 0.166% of 32) ================== ============================ Total non-Lewis 0.46774 ( 1.462% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99625) BD ( 1) C 1 - O 2 ( 33.98%) 0.5829* C 1 s( 33.86%)p 1.95( 66.03%)d 0.00( 0.11%) -0.0002 0.5806 -0.0389 -0.0039 0.2019 0.0065 0.7849 0.0585 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0285 -0.0110 ( 66.02%) 0.8125* O 2 s( 42.44%)p 1.35( 57.15%)d 0.01( 0.41%) 0.0000 0.6513 -0.0171 -0.0006 -0.2164 0.0037 -0.7242 0.0115 0.0000 0.0000 0.0314 0.0000 0.0000 -0.0472 -0.0296 2. (1.99094) 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 0.0125 0.0412 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 0.0000 0.0000 0.9982 -0.0091 0.0000 -0.0154 -0.0575 0.0000 0.0000 3. (1.99647) BD ( 1) C 1 - O 3 ( 31.03%) 0.5571* C 1 s( 26.99%)p 2.69( 72.73%)d 0.01( 0.27%) -0.0001 0.5193 -0.0110 -0.0085 -0.8344 -0.0452 -0.1701 0.0147 0.0000 0.0000 0.0250 0.0000 0.0000 0.0404 -0.0219 ( 68.97%) 0.8305* O 3 s( 33.84%)p 1.95( 66.09%)d 0.00( 0.07%) 0.0000 0.5817 0.0019 -0.0013 0.7917 0.0024 0.1844 0.0063 0.0000 0.0000 -0.0039 0.0000 0.0000 0.0224 -0.0144 4. (1.99520) BD ( 1) C 1 - C 5 ( 47.77%) 0.6911* C 1 s( 39.09%)p 1.56( 60.85%)d 0.00( 0.06%) 0.0000 0.6243 0.0332 0.0059 0.5076 0.0098 -0.5920 0.0159 0.0000 0.0000 -0.0221 0.0000 0.0000 -0.0101 -0.0047 ( 52.23%) 0.7227* C 5 s( 25.95%)p 2.85( 73.99%)d 0.00( 0.06%) 0.0001 0.5094 -0.0014 0.0016 -0.5524 -0.0026 0.6593 0.0040 0.0000 0.0000 -0.0212 0.0000 0.0000 -0.0020 -0.0108 5. (1.98675) BD ( 1) O 3 - H 4 ( 74.93%) 0.8656* O 3 s( 21.81%)p 3.58( 78.11%)d 0.00( 0.07%) 0.0002 -0.4667 0.0162 -0.0036 0.1393 0.0298 0.8721 0.0176 0.0000 0.0000 0.0109 0.0000 0.0000 0.0195 0.0154 ( 25.07%) 0.5007* H 4 s( 99.78%)p 0.00( 0.22%) -0.9989 0.0039 -0.0083 -0.0456 0.0000 6. (1.97794) BD ( 1) C 5 - H 6 ( 62.47%) 0.7904* C 5 s( 24.20%)p 3.13( 75.76%)d 0.00( 0.05%) -0.0001 0.4919 0.0009 -0.0005 -0.1319 0.0149 -0.4902 -0.0055 0.7069 0.0009 0.0044 -0.0081 -0.0159 -0.0050 0.0104 ( 37.53%) 0.6126* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0004 0.0128 -0.0175 7. (1.97794) BD ( 1) C 5 - H 7 ( 62.47%) 0.7904* C 5 s( 24.20%)p 3.13( 75.76%)d 0.00( 0.05%) -0.0001 0.4919 0.0009 -0.0005 -0.1319 0.0149 -0.4902 -0.0055 -0.7069 -0.0009 0.0044 0.0081 0.0159 -0.0050 0.0104 ( 37.53%) 0.6126* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0004 0.0128 0.0175 8. (1.98659) BD ( 1) C 5 - H 8 ( 63.61%) 0.7975* C 5 s( 25.64%)p 2.90( 74.32%)d 0.00( 0.04%) -0.0001 0.5063 -0.0025 -0.0003 0.8120 -0.0024 0.2895 -0.0091 0.0000 0.0000 0.0122 0.0000 0.0000 0.0124 -0.0100 ( 36.39%) 0.6033* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0010 -0.0200 -0.0077 0.0000 9. (1.99949) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99978) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0003 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 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.97741) LP ( 1) O 2 s( 57.49%)p 0.74( 42.46%)d 0.00( 0.05%) -0.0005 0.7582 0.0095 0.0001 0.1619 0.0017 0.6312 0.0005 0.0000 0.0000 -0.0096 0.0000 0.0000 0.0168 0.0129 14. (1.84213) LP ( 2) O 2 s( 0.04%)p99.99( 99.69%)d 7.32( 0.28%) -0.0001 0.0194 -0.0010 -0.0003 0.9612 0.0092 -0.2698 -0.0018 0.0000 0.0000 -0.0450 0.0000 0.0000 -0.0272 -0.0010 15. (1.97648) LP ( 1) O 3 s( 44.35%)p 1.25( 55.58%)d 0.00( 0.07%) -0.0001 0.6660 0.0044 -0.0014 -0.5939 0.0065 0.4507 -0.0033 0.0000 0.0000 0.0237 0.0000 0.0000 -0.0045 0.0087 16. (1.82977) LP ( 2) O 3 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0114 0.0000 0.0295 -0.0217 0.0000 0.0000 17. (0.01751) RY*( 1) C 1 s( 18.40%)p 4.43( 81.47%)d 0.01( 0.12%) 0.0000 0.0472 0.4221 -0.0600 0.0049 -0.1148 0.0516 -0.8938 0.0000 0.0000 -0.0081 0.0000 0.0000 -0.0021 -0.0341 18. (0.01156) RY*( 2) C 1 s( 1.17%)p64.63( 75.46%)d20.02( 23.38%) 0.0000 0.0193 0.1044 0.0199 -0.0639 0.8642 0.0035 -0.0596 0.0000 0.0000 -0.4103 0.0000 0.0000 -0.2513 0.0477 19. (0.00301) RY*( 3) C 1 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0324 0.0840 0.0000 0.7725 0.6287 0.0000 0.0000 20. (0.00228) RY*( 4) C 1 s( 1.49%)p14.37( 21.48%)d51.54( 77.02%) 0.0000 -0.0034 -0.0538 0.1097 -0.0275 -0.4617 -0.0042 0.0294 0.0000 0.0000 -0.5614 0.0000 0.0000 -0.6695 0.0826 21. (0.00162) RY*( 5) C 1 s( 15.96%)p 0.37( 5.97%)d 4.89( 78.07%) 0.0000 -0.0039 0.3683 0.1546 0.0071 -0.1471 0.0399 0.1908 0.0000 0.0000 -0.6248 0.0000 0.0000 0.6226 -0.0517 22. (0.00144) RY*( 6) C 1 s( 0.00%)p 1.00( 65.80%)d 0.52( 34.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0477 -0.8097 0.0000 -0.3150 0.4928 0.0000 0.0000 23. (0.00032) RY*( 7) C 1 s( 72.76%)p 0.08( 5.59%)d 0.30( 21.65%) 0.0000 -0.0036 0.6090 0.5973 -0.0218 0.0165 0.0132 0.2345 0.0000 0.0000 0.3448 0.0000 0.0000 -0.2122 0.2294 24. (0.00009) RY*( 8) C 1 s( 83.29%)p 0.12( 10.27%)d 0.08( 6.44%) 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( 6.98%)p 0.02( 0.15%)d13.30( 92.87%) 27. (0.00174) RY*( 1) O 2 s( 0.19%)p99.99( 98.71%)d 5.69( 1.10%) 0.0000 -0.0036 -0.0163 0.0406 -0.0124 0.9746 0.0072 -0.1923 0.0000 0.0000 -0.0461 0.0000 0.0000 -0.0935 -0.0095 28. (0.00073) RY*( 2) O 2 s( 76.63%)p 0.28( 21.21%)d 0.03( 2.16%) 0.0000 0.0078 0.8753 0.0120 -0.0096 -0.0835 -0.0207 -0.4523 0.0000 0.0000 -0.0538 0.0000 0.0000 -0.0730 0.1157 29. (0.00063) RY*( 3) O 2 s( 0.00%)p 1.00( 95.31%)d 0.05( 4.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0027 0.9763 0.0000 0.1574 -0.1486 0.0000 0.0000 30. (0.00022) RY*( 4) O 2 s( 28.49%)p 0.04( 1.20%)d 2.47( 70.31%) 0.0000 -0.0202 0.0625 0.5297 0.0232 -0.0354 0.0469 0.0894 0.0000 0.0000 0.5394 0.0000 0.0000 -0.5677 -0.2998 31. (0.00010) RY*( 5) O 2 s( 36.25%)p 1.59( 57.81%)d 0.16( 5.94%) 0.0000 0.0087 -0.4063 0.4443 -0.0101 -0.1753 -0.0052 -0.7398 0.0000 0.0000 -0.2259 0.0000 0.0000 0.0755 -0.0512 32. (0.00003) RY*( 6) O 2 s( 5.00%)p 0.23( 1.13%)d18.79( 93.88%) 33. (0.00001) RY*( 7) O 2 s( 0.00%)p 1.00( 2.56%)d38.12( 97.44%) 34. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 2.48%)d39.26( 97.52%) 35. (0.00000) RY*( 9) O 2 s( 50.54%)p 0.40( 20.12%)d 0.58( 29.34%) 36. (0.00000) RY*(10) O 2 s( 2.93%)p 0.18( 0.54%)d32.96( 96.53%) 37. (0.00159) RY*( 1) O 3 s( 77.13%)p 0.22( 16.72%)d 0.08( 6.15%) 0.0000 0.0017 0.8738 0.0883 -0.0084 -0.3603 -0.0099 0.1929 0.0000 0.0000 -0.0527 0.0000 0.0000 0.2422 -0.0022 38. (0.00079) RY*( 2) O 3 s( 7.88%)p 9.82( 77.31%)d 1.88( 14.82%) 0.0000 0.0015 0.2673 -0.0856 -0.0031 0.3757 -0.0011 -0.7949 0.0000 0.0000 -0.3366 0.0000 0.0000 0.1859 0.0183 39. (0.00076) RY*( 3) O 3 s( 0.00%)p 1.00( 88.84%)d 0.13( 11.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.9425 0.0000 0.2140 0.2566 0.0000 0.0000 40. (0.00005) RY*( 4) O 3 s( 2.27%)p37.87( 85.97%)d 5.18( 11.76%) 41. (0.00003) RY*( 5) O 3 s( 0.43%)p24.05( 10.45%)d99.99( 89.12%) 42. (0.00000) RY*( 6) O 3 s( 98.45%)p 0.01( 1.46%)d 0.00( 0.09%) 43. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 5.00%)d19.02( 95.00%) 44. (0.00001) RY*( 8) O 3 s( 0.00%)p 1.00( 6.30%)d14.87( 93.70%) 45. (0.00001) RY*( 9) O 3 s( 13.72%)p 0.56( 7.71%)d 5.73( 78.58%) 46. (0.00001) RY*(10) O 3 s( 0.12%)p 4.78( 0.59%)d99.99( 99.28%) 47. (0.00096) RY*( 1) H 4 s( 96.27%)p 0.04( 3.73%) 0.0123 0.9811 -0.0959 -0.1675 0.0000 48. (0.00096) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 49. (0.00068) RY*( 3) H 4 s( 0.26%)p99.99( 99.74%) 0.0039 0.0504 0.9651 -0.2570 0.0000 50. (0.00001) RY*( 4) H 4 s( 3.69%)p26.13( 96.31%) 51. (0.00117) RY*( 1) C 5 s( 1.85%)p52.96( 97.87%)d 0.15( 0.28%) 0.0000 -0.0038 0.1351 -0.0151 0.0093 0.7498 0.0090 0.6452 0.0000 0.0000 -0.0157 0.0000 0.0000 -0.0361 -0.0349 52. (0.00070) RY*( 2) C 5 s( 25.52%)p 2.54( 64.85%)d 0.38( 9.63%) 0.0000 -0.0105 0.5044 -0.0258 -0.0052 0.4797 0.0105 -0.6467 0.0000 0.0000 -0.0467 0.0000 0.0000 0.3061 0.0205 53. (0.00021) RY*( 3) C 5 s( 0.00%)p 1.00( 22.08%)d 3.53( 77.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0136 0.4697 0.0000 -0.3545 0.8084 0.0000 0.0000 54. (0.00011) RY*( 4) C 5 s( 2.52%)p 6.43( 16.21%)d32.27( 81.28%) 0.0000 0.0053 0.1018 0.1216 -0.0075 -0.2504 -0.0158 0.3147 0.0000 0.0000 -0.1127 0.0000 0.0000 0.8895 -0.0945 55. (0.00004) RY*( 5) C 5 s( 65.93%)p 0.24( 15.55%)d 0.28( 18.52%) 56. (0.00004) RY*( 6) C 5 s( 8.85%)p 0.03( 0.24%)d10.27( 90.91%) 57. (0.00002) RY*( 7) C 5 s( 0.00%)p 1.00( 26.36%)d 2.79( 73.64%) 58. (0.00000) RY*( 8) C 5 s( 87.08%)p 0.05( 3.95%)d 0.10( 8.97%) 59. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 51.62%)d 0.94( 48.38%) 60. (0.00000) RY*(10) C 5 s( 8.27%)p 0.17( 1.44%)d10.91( 90.29%) 61. (0.00091) RY*( 1) H 6 s( 99.54%)p 0.00( 0.46%) -0.0006 0.9977 -0.0171 0.0507 0.0417 62. (0.00009) RY*( 2) H 6 s( 0.45%)p99.99( 99.55%) 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. (0.00091) RY*( 1) H 7 s( 99.54%)p 0.00( 0.46%) -0.0006 0.9977 -0.0171 0.0507 -0.0417 66. (0.00009) RY*( 2) H 7 s( 0.45%)p99.99( 99.55%) 67. (0.00008) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 68. (0.00000) RY*( 4) H 7 s( 0.05%)p99.99( 99.95%) 69. (0.00124) RY*( 1) H 8 s( 99.77%)p 0.00( 0.23%) -0.0007 0.9989 -0.0025 0.0475 0.0000 70. (0.00007) RY*( 2) H 8 s( 0.22%)p99.99( 99.78%) 71. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 72. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 73. (0.01963) BD*( 1) C 1 - O 2 ( 66.02%) 0.8125* C 1 s( 33.86%)p 1.95( 66.03%)d 0.00( 0.11%) -0.0002 0.5806 -0.0389 -0.0039 0.2019 0.0065 0.7849 0.0585 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0285 -0.0110 ( 33.98%) -0.5829* O 2 s( 42.44%)p 1.35( 57.15%)d 0.01( 0.41%) 0.0000 0.6513 -0.0171 -0.0006 -0.2164 0.0037 -0.7242 0.0115 0.0000 0.0000 0.0314 0.0000 0.0000 -0.0472 -0.0296 74. (0.19880) 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 0.0125 0.0412 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 0.0000 0.0000 0.9982 -0.0091 0.0000 -0.0154 -0.0575 0.0000 0.0000 75. (0.10631) BD*( 1) C 1 - O 3 ( 68.97%) 0.8305* C 1 s( 26.99%)p 2.69( 72.73%)d 0.01( 0.27%) -0.0001 0.5193 -0.0110 -0.0085 -0.8344 -0.0452 -0.1701 0.0147 0.0000 0.0000 0.0250 0.0000 0.0000 0.0404 -0.0219 ( 31.03%) -0.5571* O 3 s( 33.84%)p 1.95( 66.09%)d 0.00( 0.07%) 0.0000 0.5817 0.0019 -0.0013 0.7917 0.0024 0.1844 0.0063 0.0000 0.0000 -0.0039 0.0000 0.0000 0.0224 -0.0144 76. (0.06337) BD*( 1) C 1 - C 5 ( 52.23%) 0.7227* C 1 s( 39.09%)p 1.56( 60.85%)d 0.00( 0.06%) 0.0000 0.6243 0.0332 0.0059 0.5076 0.0098 -0.5920 0.0159 0.0000 0.0000 -0.0221 0.0000 0.0000 -0.0101 -0.0047 ( 47.77%) -0.6911* C 5 s( 25.95%)p 2.85( 73.99%)d 0.00( 0.06%) 0.0001 0.5094 -0.0014 0.0016 -0.5524 -0.0026 0.6593 0.0040 0.0000 0.0000 -0.0212 0.0000 0.0000 -0.0020 -0.0108 77. (0.00884) BD*( 1) O 3 - H 4 ( 25.07%) 0.5007* O 3 s( 21.81%)p 3.58( 78.11%)d 0.00( 0.07%) -0.0002 0.4667 -0.0162 0.0036 -0.1393 -0.0298 -0.8721 -0.0176 0.0000 0.0000 -0.0109 0.0000 0.0000 -0.0195 -0.0154 ( 74.93%) -0.8656* H 4 s( 99.78%)p 0.00( 0.22%) 0.9989 -0.0039 0.0083 0.0456 0.0000 78. (0.00608) BD*( 1) C 5 - H 6 ( 37.53%) 0.6126* C 5 s( 24.20%)p 3.13( 75.76%)d 0.00( 0.05%) 0.0001 -0.4919 -0.0009 0.0005 0.1319 -0.0149 0.4902 0.0055 -0.7069 -0.0009 -0.0044 0.0081 0.0159 0.0050 -0.0104 ( 62.47%) -0.7904* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0004 -0.0128 0.0175 79. (0.00608) BD*( 1) C 5 - H 7 ( 37.53%) 0.6126* C 5 s( 24.20%)p 3.13( 75.76%)d 0.00( 0.05%) 0.0001 -0.4919 -0.0009 0.0005 0.1319 -0.0149 0.4902 0.0055 0.7069 0.0009 -0.0044 -0.0081 -0.0159 0.0050 -0.0104 ( 62.47%) -0.7904* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0004 -0.0128 -0.0175 80. (0.00565) BD*( 1) C 5 - H 8 ( 36.39%) 0.6033* C 5 s( 25.64%)p 2.90( 74.32%)d 0.00( 0.04%) 0.0001 -0.5063 0.0025 0.0003 -0.8120 0.0024 -0.2895 0.0091 0.0000 0.0000 -0.0122 0.0000 0.0000 -0.0124 0.0100 ( 63.61%) -0.7975* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0010 0.0200 0.0077 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 2 90.0 73.9 90.0 76.1 2.2 -- -- -- 2. BD ( 2) C 1 - O 2 90.0 73.9 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - O 3 90.0 193.9 90.0 190.0 3.8 -- -- -- 4. BD ( 1) C 1 - C 5 90.0 309.2 90.0 311.9 2.7 -- -- -- 5. BD ( 1) O 3 - H 4 90.0 263.6 90.0 259.2 4.3 -- -- -- 13. LP ( 1) O 2 -- -- 90.0 75.5 -- -- -- -- 14. LP ( 2) O 2 -- -- 90.0 344.4 -- -- -- -- 15. LP ( 1) O 3 -- -- 90.0 142.7 -- -- -- -- 16. LP ( 2) O 3 -- -- 0.0 0.0 -- -- -- -- 74. BD*( 2) C 1 - O 2 90.0 73.9 0.0 0.0 90.0 0.0 0.0 90.0 75. BD*( 1) C 1 - O 3 90.0 193.9 90.0 190.0 3.8 -- -- -- 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 / 79. BD*( 1) C 5 - H 7 1.42 0.80 0.030 3. BD ( 1) C 1 - O 3 / 80. BD*( 1) C 5 - H 8 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 2.94 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 2.14 1.16 0.044 6. BD ( 1) C 5 - H 6 / 74. BD*( 2) C 1 - O 2 4.24 0.55 0.045 7. BD ( 1) C 5 - H 7 / 22. RY*( 6) C 1 0.60 1.59 0.028 7. BD ( 1) C 5 - H 7 / 73. BD*( 1) C 1 - O 2 2.14 1.16 0.044 7. BD ( 1) C 5 - H 7 / 74. BD*( 2) C 1 - O 2 4.24 0.55 0.045 8. BD ( 1) C 5 - H 8 / 17. RY*( 1) C 1 0.80 1.27 0.028 8. BD ( 1) C 5 - H 8 / 75. BD*( 1) C 1 - O 3 4.79 0.87 0.059 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 / 69. RY*( 1) H 8 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 2.68 1.03 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 36.01 0.59 0.132 14. LP ( 2) O 2 / 76. BD*( 1) C 1 - C 5 20.08 0.61 0.101 15. LP ( 1) O 3 / 18. RY*( 2) C 1 3.39 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 1.35 1.23 0.036 15. LP ( 1) O 3 / 76. BD*( 1) C 1 - C 5 5.20 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 44.59 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 0.67 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 / 34. RY*( 8) O 2 0.55 1.81 0.089 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 / 79. BD*( 1) C 5 - H 7 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 0.69 1.32 0.116 75. BD*( 1) C 1 - O 3 / 41. RY*( 5) O 3 0.51 2.06 0.125 75. BD*( 1) C 1 - O 3 / 76. BD*( 1) C 1 - C 5 6.19 0.02 0.030 75. BD*( 1) C 1 - O 3 / 77. BD*( 1) O 3 - H 4 1.92 0.08 0.045 75. BD*( 1) C 1 - O 3 / 80. BD*( 1) C 5 - H 8 1.10 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 1.99625 -1.09066 17(g),77(v),76(g) 2. BD ( 2) C 1 - O 2 1.99094 -0.37785 78(v),79(v),74(g),39(v) 3. BD ( 1) C 1 - O 3 1.99647 -0.91983 80(v) 4. BD ( 1) C 1 - C 5 1.99520 -0.66096 27(v),73(g),38(v) 5. BD ( 1) O 3 - H 4 1.98675 -0.75617 73(v),18(v),21(v) 6. BD ( 1) C 5 - H 6 1.97794 -0.53155 74(v),73(v),22(v) 7. BD ( 1) C 5 - H 7 1.97794 -0.53155 74(v),73(v),22(v) 8. BD ( 1) C 5 - H 8 1.98659 -0.52473 75(v),17(v) 9. CR ( 1) C 1 1.99949 -10.21088 52(v),75(g),77(v) 10. CR ( 1) O 2 1.99978 -18.86642 17(v),76(v) 11. CR ( 1) O 3 1.99978 -19.00382 18(v) 12. CR ( 1) C 5 1.99935 -10.08468 18(v),73(v),17(v),69(v) 13. LP ( 1) O 2 1.97741 -0.67615 17(v),76(v),75(v),24(v) 14. LP ( 2) O 2 1.84213 -0.24986 75(v),76(v),18(v),20(v) 32(g) 15. LP ( 1) O 3 1.97648 -0.60094 76(v),18(v),73(v),49(v) 16. LP ( 2) O 3 1.82977 -0.33008 74(v),19(v),48(v),25(v) 17. RY*( 1) C 1 0.01751 0.74774 18. RY*( 2) C 1 0.01156 1.12360 19. RY*( 3) C 1 0.00301 2.15309 20. RY*( 4) C 1 0.00228 2.17153 21. RY*( 5) C 1 0.00162 2.17933 22. RY*( 6) C 1 0.00144 1.06189 23. RY*( 7) C 1 0.00032 1.36396 24. RY*( 8) C 1 0.00009 3.53384 25. RY*( 9) C 1 0.00000 1.52954 26. RY*( 10) C 1 0.00001 2.28948 27. RY*( 1) O 2 0.00174 1.20079 28. RY*( 2) O 2 0.00073 1.95453 29. RY*( 3) O 2 0.00063 1.06762 30. RY*( 4) O 2 0.00022 2.71046 31. RY*( 5) O 2 0.00010 1.19226 32. RY*( 6) O 2 0.00003 2.07981 33. RY*( 7) O 2 0.00001 1.80373 34. RY*( 8) O 2 0.00000 1.82606 35. RY*( 9) O 2 0.00000 3.06400 36. RY*( 10) O 2 0.00000 1.91562 37. RY*( 1) O 3 0.00159 1.66095 38. RY*( 2) O 3 0.00079 1.25668 39. RY*( 3) O 3 0.00076 1.02260 40. RY*( 4) O 3 0.00005 1.28611 41. RY*( 5) O 3 0.00003 2.39952 42. RY*( 6) O 3 0.00000 3.69917 43. RY*( 7) O 3 0.00000 1.91826 44. RY*( 8) O 3 0.00001 1.85600 45. RY*( 9) O 3 0.00001 2.37913 46. RY*( 10) O 3 0.00001 2.24655 47. RY*( 1) H 4 0.00096 0.73576 48. RY*( 2) H 4 0.00096 2.24903 49. RY*( 3) H 4 0.00068 2.41890 50. RY*( 4) H 4 0.00001 2.86296 51. RY*( 1) C 5 0.00117 0.65340 52. RY*( 2) C 5 0.00070 0.90122 53. RY*( 3) C 5 0.00021 1.91429 54. RY*( 4) C 5 0.00011 2.05944 55. RY*( 5) C 5 0.00004 1.66246 56. RY*( 6) C 5 0.00004 2.47563 57. RY*( 7) C 5 0.00002 1.83341 58. RY*( 8) C 5 0.00000 3.77510 59. RY*( 9) C 5 0.00000 1.31737 60. RY*( 10) C 5 0.00000 2.19905 61. RY*( 1) H 6 0.00091 0.62771 62. RY*( 2) H 6 0.00009 2.31316 63. RY*( 3) H 6 0.00008 2.28998 64. RY*( 4) H 6 0.00000 2.96746 65. RY*( 1) H 7 0.00091 0.62771 66. RY*( 2) H 7 0.00009 2.31316 67. RY*( 3) H 7 0.00008 2.28998 68. RY*( 4) H 7 0.00000 2.96746 69. RY*( 1) H 8 0.00124 0.62109 70. RY*( 2) H 8 0.00007 2.32430 71. RY*( 3) H 8 0.00006 2.30312 72. RY*( 4) H 8 0.00001 3.00055 73. BD*( 1) C 1 - O 2 0.01963 0.62700 74. BD*( 2) C 1 - O 2 0.19880 0.01433 19(g),29(g),78(v),79(v) 25(g),34(g) 75. BD*( 1) C 1 - O 3 0.10631 0.34315 76(g),77(g),18(g),80(v) 23(g),20(g),37(g),41(g) 76. BD*( 1) C 1 - C 5 0.06337 0.35883 77. BD*( 1) O 3 - H 4 0.00884 0.42081 78. BD*( 1) C 5 - H 6 0.00608 0.42209 79. BD*( 1) C 5 - H 7 0.00608 0.42209 80. BD*( 1) C 5 - H 8 0.00565 0.45364 ------------------------------- Total Lewis 31.53226 ( 98.5383%) Valence non-Lewis 0.41474 ( 1.2961%) Rydberg non-Lewis 0.05300 ( 0.1656%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.9957 -0.0002 0.0002 0.0008 3.0291 11.8180 Low frequencies --- 110.9910 428.0916 463.7614 Diagonal vibrational polarizability: 8.0240088 2.8838895 13.9217632 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 -- 110.9761 428.0912 463.7613 Red. masses -- 1.0738 2.6605 1.2405 Frc consts -- 0.0078 0.2873 0.1572 IR Inten -- 0.1388 3.7886 104.9246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.08 0.11 0.00 0.00 0.00 -0.09 2 8 0.00 0.00 0.05 -0.06 0.16 0.00 0.00 0.00 0.00 3 8 0.00 0.00 -0.04 0.16 -0.13 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 -0.17 -0.09 0.00 0.00 0.00 0.02 6 1 0.35 0.36 0.31 -0.45 -0.02 0.00 -0.13 0.09 0.06 7 1 -0.35 -0.36 0.31 -0.45 -0.02 0.00 0.13 -0.09 0.06 8 1 0.00 0.00 -0.54 0.00 -0.55 0.00 0.00 0.00 0.12 4 5 6 A' A" A' Frequencies -- 595.1441 595.3291 861.1293 Red. masses -- 5.6370 2.0867 5.7361 Frc consts -- 1.1764 0.4357 2.5061 IR Inten -- 6.6915 2.8594 21.4718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.08 0.00 0.00 0.00 0.28 0.06 -0.21 0.00 2 8 0.35 -0.05 0.00 0.00 0.00 -0.11 -0.13 -0.22 0.00 3 8 -0.10 -0.26 0.00 0.00 0.00 -0.04 0.33 0.11 0.00 4 1 0.39 -0.31 0.00 0.00 0.00 -0.57 -0.23 0.18 0.00 5 6 -0.20 0.28 0.00 0.00 0.00 0.02 -0.24 0.27 0.00 6 1 -0.13 0.26 0.00 0.33 -0.33 -0.16 -0.25 0.29 0.01 7 1 -0.13 0.26 0.00 -0.33 0.33 -0.16 -0.25 0.29 -0.01 8 1 -0.25 0.40 0.00 0.00 0.00 -0.30 -0.30 0.41 0.00 7 8 9 A' A" A' Frequencies -- 992.2209 1060.7566 1214.5826 Red. masses -- 1.5058 1.7713 1.6076 Frc consts -- 0.8735 1.1743 1.3973 IR Inten -- 6.8141 5.9224 2.4806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 0.00 0.00 0.00 0.20 -0.16 0.02 0.00 2 8 0.00 0.04 0.00 0.00 0.00 -0.04 -0.02 -0.09 0.00 3 8 0.08 0.02 0.00 0.00 0.00 -0.02 0.03 0.08 0.00 4 1 0.36 -0.01 0.00 0.00 0.00 -0.03 0.87 -0.02 0.00 5 6 -0.10 -0.12 0.00 0.00 0.00 -0.17 0.08 0.04 0.00 6 1 0.43 -0.17 0.06 -0.34 0.52 0.16 -0.12 -0.03 -0.07 7 1 0.43 -0.17 -0.06 0.34 -0.52 0.16 -0.12 -0.03 0.07 8 1 -0.33 0.54 0.00 0.00 0.00 0.34 0.21 -0.34 0.00 10 11 12 A' A' A' Frequencies -- 1310.9984 1405.6769 1486.3937 Red. masses -- 2.2686 1.3681 1.0498 Frc consts -- 2.2973 1.5927 1.3666 IR Inten -- 386.4536 57.2198 4.0733 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.06 0.00 0.07 -0.01 0.00 -0.02 0.01 0.00 2 8 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 3 8 -0.15 0.04 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 4 1 0.81 -0.08 0.00 0.06 -0.01 0.00 -0.05 0.01 0.00 5 6 -0.05 -0.02 0.00 -0.11 0.12 0.00 -0.04 -0.03 0.00 6 1 -0.04 0.20 0.14 0.43 -0.35 -0.22 0.30 0.43 0.37 7 1 -0.04 0.20 -0.14 0.43 -0.35 0.22 0.30 0.43 -0.37 8 1 -0.17 0.30 0.00 0.12 -0.50 0.00 0.11 -0.41 0.00 13 14 15 A" A' A' Frequencies -- 1500.1205 1889.6418 3048.9341 Red. masses -- 1.0455 9.9470 1.0391 Frc consts -- 1.3862 20.9268 5.6913 IR Inten -- 8.7585 248.4121 4.3255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.17 0.71 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.11 -0.44 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.02 -0.41 0.03 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.05 0.00 -0.06 0.00 -0.01 0.05 0.00 6 1 -0.48 -0.01 -0.06 0.04 -0.12 -0.06 -0.10 -0.37 0.54 7 1 0.48 0.01 -0.06 0.04 -0.12 0.06 -0.10 -0.37 -0.54 8 1 0.00 0.00 -0.72 -0.07 0.22 0.00 0.32 0.13 0.00 16 17 18 A" A' A' Frequencies -- 3112.1595 3179.6663 3800.7381 Red. masses -- 1.1010 1.1006 1.0661 Frc consts -- 6.2829 6.5558 9.0734 IR Inten -- 9.4739 3.9211 30.7912 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 0.01 0.06 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.99 0.00 5 6 0.00 0.00 0.09 0.08 0.05 0.00 0.00 0.00 0.00 6 1 0.11 0.41 -0.56 -0.02 -0.13 0.19 0.00 0.00 0.00 7 1 -0.11 -0.41 -0.56 -0.02 -0.13 -0.19 0.00 0.00 0.00 8 1 0.00 0.00 0.02 -0.88 -0.32 0.00 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 -- 164.95367 189.14907 342.81788 X 0.71984 0.69414 0.00000 Y -0.69414 0.71984 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.52508 0.45791 0.25265 Rotational constants (GHZ): 10.94090 9.54137 5.26443 Zero-point vibrational energy 161832.7 (Joules/Mol) 38.67895 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 159.67 615.93 667.25 856.28 856.54 (Kelvin) 1238.97 1427.58 1526.19 1747.51 1886.23 2022.45 2138.59 2158.34 2718.77 4386.73 4477.70 4574.82 5468.41 Zero-point correction= 0.061639 (Hartree/Particle) Thermal correction to Energy= 0.066220 Thermal correction to Enthalpy= 0.067164 Thermal correction to Gibbs Free Energy= 0.034708 Sum of electronic and zero-point Energies= -229.020052 Sum of electronic and thermal Energies= -229.015471 Sum of electronic and thermal Enthalpies= -229.014527 Sum of electronic and thermal Free Energies= -229.046983 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.554 14.596 68.311 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.885 Vibrational 39.776 8.634 6.229 Vibration 1 0.607 1.940 3.252 Vibration 2 0.790 1.409 0.865 Vibration 3 0.821 1.330 0.755 Vibration 4 0.953 1.042 0.458 Vibration 5 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.108536D-15 -15.964428 -36.759454 Total V=0 0.244010D+13 12.387407 28.523058 Vib (Bot) 0.160398D-27 -27.794801 -63.999894 Vib (Bot) 1 0.184516D+01 0.266035 0.612569 Vib (Bot) 2 0.407619D+00 -0.389746 -0.897423 Vib (Bot) 3 0.365615D+00 -0.436976 -1.006175 Vib (Bot) 4 0.252149D+00 -0.598343 -1.377735 Vib (Bot) 5 0.252023D+00 -0.598560 -1.378235 Vib (V=0) 0.360607D+01 0.557034 1.282618 Vib (V=0) 1 0.241171D+01 0.382325 0.880336 Vib (V=0) 2 0.114510D+01 0.058843 0.135491 Vib (V=0) 3 0.111941D+01 0.048991 0.112806 Vib (V=0) 4 0.105998D+01 0.025298 0.058251 Vib (V=0) 5 0.105992D+01 0.025275 0.058198 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182773D+08 7.261911 16.721169 Rotational 0.370221D+05 4.568461 10.519271 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000380887 -0.000141280 0.000000000 2 8 0.000022982 0.000294828 0.000000000 3 8 -0.000088026 -0.000298480 0.000000000 4 1 -0.000015868 0.000026283 0.000000000 5 6 -0.000157887 0.000073015 0.000000000 6 1 -0.000045966 0.000071542 0.000021121 7 1 -0.000045966 0.000071542 -0.000021121 8 1 -0.000050156 -0.000097449 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380887 RMS 0.000130367 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000322488 RMS 0.000117832 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 --- 0.00079 0.01110 0.04539 0.05741 0.05777 Eigenvalues --- 0.12314 0.12627 0.13860 0.16267 0.21675 Eigenvalues --- 0.23719 0.32749 0.33691 0.34239 0.35610 Eigenvalues --- 0.41014 0.52172 0.92460 Angle between quadratic step and forces= 33.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00080084 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.21D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27392 0.00028 0.00000 0.00026 0.00026 2.27418 R2 2.57636 0.00026 0.00000 0.00074 0.00074 2.57710 R3 2.87077 -0.00032 0.00000 -0.00118 -0.00118 2.86960 R4 1.82867 -0.00003 0.00000 -0.00008 -0.00008 1.82859 R5 2.07063 -0.00003 0.00000 -0.00009 -0.00009 2.07054 R6 2.07063 -0.00003 0.00000 -0.00009 -0.00009 2.07054 R7 2.05824 -0.00011 0.00000 -0.00028 -0.00028 2.05796 A1 2.09370 0.00017 0.00000 0.00036 0.00036 2.09406 A2 2.17660 -0.00002 0.00000 0.00028 0.00028 2.17688 A3 2.01289 -0.00016 0.00000 -0.00064 -0.00064 2.01224 A4 1.92516 0.00001 0.00000 -0.00015 -0.00015 1.92501 A5 1.93186 -0.00008 0.00000 -0.00052 -0.00052 1.93134 A6 1.93186 -0.00008 0.00000 -0.00052 -0.00052 1.93134 A7 1.90527 0.00006 0.00000 0.00058 0.00058 1.90585 A8 1.88157 0.00010 0.00000 0.00081 0.00081 1.88238 A9 1.90645 0.00000 0.00000 -0.00017 -0.00017 1.90628 A10 1.90645 0.00000 0.00000 -0.00017 -0.00017 1.90628 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.09900 -0.00001 0.00000 -0.00017 -0.00017 2.09883 D4 -2.09900 0.00001 0.00000 0.00017 0.00017 -2.09883 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.04259 -0.00001 0.00000 -0.00017 -0.00017 -1.04276 D7 1.04259 0.00001 0.00000 0.00017 0.00017 1.04276 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.001823 0.001800 NO RMS Displacement 0.000801 0.001200 YES Predicted change in Energy=-5.211283D-07 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,-0.0908836441,0.175968196,0. |O,-0.345436752,1.3520410132,0.|O,-1.1012889765,-0.7393516788,0.|H,-0. 7408238139,-1.6373977519,0.|C,1.3126574396,-0.4053084891,0.|H,1.472615 4772,-1.0307294627,0.8853736501|H,1.4726154772,-1.0307294627,-0.885373 6501|H,2.0366538825,0.408405416,0.||Version=EM64W-G09RevD.01|State=1-A '|HF=-229.0816911|RMSD=2.705e-009|RMSF=1.304e-004|ZeroPoint=0.0616388| Thermal=0.0662201|Dipole=0.8816577,-1.4386622,0.|DipoleDeriv=1.4192462 ,0.2560145,0.,0.1583012,1.6561458,0.,0.,0.,0.2716267,-0.6314074,0.1662 576,0.,0.0498518,-1.0842942,0.,0.,0.,-0.3364908,-0.8871184,-0.6104577, 0.,-0.3912405,-0.7750375,0.,0.,0.,-0.3874979,0.2757967,0.1249907,0.,0. 1009958,0.2149244,0.,0.,0.,0.3246486,-0.269095,0.092958,0.,0.1194499,- 0.0559101,0.,0.,0.,0.0875025,0.0430384,0.0068056,0.0186236,0.0181693,0 .0188633,0.0868523,-0.0155803,0.0801875,-0.0221595,0.0430384,0.0068056 ,-0.0186236,0.0181693,0.0188633,-0.0868523,0.0155803,-0.0801875,-0.022 1595,0.006501,-0.0433745,0.,-0.0736968,0.006445,0.,0.,0.,0.0845298|Pol ar=26.971419,-0.4387474,33.7778608,0.,0.,19.1448525|PG=CS [SG(C2H2O2), X(H2)]|NImag=0||0.56765510,-0.12213825,1.04062905,0.,0.,0.22068071,-0. 15220544,0.16353670,0.,0.13754855,0.17179353,-0.74965895,0.,-0.1616750 7,0.87005267,0.,0.,-0.07425979,0.,0.,0.02956133,-0.23543586,-0.0392787 5,0.,0.02799631,-0.02816012,0.,0.36929796,-0.10564769,-0.15416237,0.,- 0.04176824,-0.09055349,0.,-0.04719587,0.66709097,0.,0.,-0.04965016,0., 0.,0.01358431,0.,0.,0.02398115,0.01419245,-0.03337749,0.,-0.00412364,- 0.00717349,0.,-0.11834059,0.19672319,0.,0.11193598,0.02031177,-0.03185 837,0.,-0.00853455,-0.00143853,0.,0.14148062,-0.43113247,0.,-0.1557770 6,0.45986609,0.,0.,-0.00754632,0.,0.,0.00712434,0.,0.,-0.00720147,0.,0 .,0.00828771,-0.17632479,0.02422034,0.,-0.00515546,0.01940866,0.,-0.03 533450,-0.00038493,0.,-0.00179353,0.00196789,0.,0.49630937,0.02683110, -0.09336759,0.,0.04094419,-0.02906716,0.,-0.03019945,0.00637816,0.,-0. 00030264,0.00380946,0.,0.06062680,0.58326437,0.,0.,-0.09202966,0.,0.,0 .02630186,0.,0.,0.01510354,0.,0.,0.00158904,0.,0.,0.53635504,0.0008653 0,0.01813243,-0.02942503,-0.00424130,0.00242403,0.00407218,-0.00012195 ,-0.00177616,0.00357559,-0.00099337,-0.00053085,-0.00100107,-0.0542042 5,0.01945599,-0.03353867,0.05409207,-0.00021326,-0.01098349,0.01014111 ,0.00379983,-0.00014077,-0.00196039,-0.00058602,0.00084445,-0.00152431 ,-0.00027928,0.00049926,0.00020301,0.01912566,-0.13069281,0.12493116,- 0.02365900,0.13998868,0.00132907,0.00006548,0.00274387,0.00041479,-0.0 0187908,-0.00096746,-0.00074810,-0.00079704,0.00063263,-0.00087578,-0. 00015106,-0.00064089,-0.03051139,0.12364214,-0.21957600,0.03345016,-0. 13527746,0.23703124,0.00086530,0.01813243,0.02942503,-0.00424130,0.002 42403,-0.00407218,-0.00012195,-0.00177616,-0.00357559,-0.00099337,-0.0 0053085,0.00100107,-0.05420425,0.01945599,0.03353867,0.00022676,-0.003 53911,-0.00388342,0.05409207,-0.00021326,-0.01098349,-0.01014111,0.003 79983,-0.00014077,0.00196039,-0.00058602,0.00084445,0.00152431,-0.0002 7928,0.00049926,-0.00020301,0.01912566,-0.13069281,-0.12493116,-0.0035 3911,0.01216554,0.01600446,-0.02365900,0.13998868,-0.00132907,-0.00006 548,0.00274387,-0.00041479,0.00187908,-0.00096746,0.00074810,0.0007970 4,0.00063263,0.00087578,0.00015106,-0.00064089,0.03051139,-0.12364214, -0.21957600,0.00388342,-0.01600446,-0.02045125,-0.03345016,0.13527746, 0.23703124,-0.01961207,-0.02922741,0.,0.00442228,0.00095843,0.,-0.0079 3942,0.00182586,0.,0.00011606,0.00161303,0.,-0.16929260,-0.13681196,0. ,0.00437674,0.00535118,0.00082467,0.00437674,0.00535118,-0.00082467,0. 18355227,0.00927604,0.01038522,0.,-0.00010268,0.00094701,0.,0.00452562 ,0.00069029,0.,0.00046605,-0.00024469,0.,-0.14409008,-0.20963160,0.,-0 .01050733,-0.01168086,-0.00160744,-0.01050733,-0.01168086,0.00160744,0 .15093970,0.22121549,0.,0.,-0.00268252,0.,0.,-0.00037713,0.,0.,0.00291 737,0.,0.,-0.00097151,0.,0.,-0.04816782,0.01898342,0.01949135,0.001227 87,-0.01898342,-0.01949135,0.00122787,0.,0.,0.04682589||-0.00038089,0. 00014128,0.,-0.00002298,-0.00029483,0.,0.00008803,0.00029848,0.,0.0000 1587,-0.00002628,0.,0.00015789,-0.00007301,0.,0.00004597,-0.00007154,- 0.00002112,0.00004597,-0.00007154,0.00002112,0.00005016,0.00009745,0.| ||@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 16:02:25 2016.