Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6588. 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=H:\Labs\Term 2\Intro Mol Modelling 2\1styearlab\EWill_EtOH_optfreq_popfull. 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 -1.78515 0.37603 0. H -1.4285 -0.63278 0. H -1.42848 0.88043 0.87365 H -1.42848 0.88043 -0.87365 C -3.32515 0.37605 0. H -3.68183 -0.13004 0.87267 H -3.68183 -0.12665 -0.87463 O -3.8018 1.72427 0.00261 H -4.7618 1.72477 0.0026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,5) 1.54 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) 1.43 estimate D2E/DX2 ! ! R8 R(8,9) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(1,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,5,8) 109.4712 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A11 A(6,5,8) 109.4713 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A13 A(5,8,9) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,5,7) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,5,8) 179.8889 estimate D2E/DX2 ! ! D4 D(3,1,5,6) -60.1111 estimate D2E/DX2 ! ! D5 D(3,1,5,7) 179.8889 estimate D2E/DX2 ! ! D6 D(3,1,5,8) 59.8889 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 179.8889 estimate D2E/DX2 ! ! D8 D(4,1,5,7) 59.8889 estimate D2E/DX2 ! ! D9 D(4,1,5,8) -60.1111 estimate D2E/DX2 ! ! D10 D(1,5,8,9) 179.999 estimate D2E/DX2 ! ! D11 D(6,5,8,9) -60.001 estimate D2E/DX2 ! ! D12 D(7,5,8,9) 59.999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.785153 0.376031 0.000000 2 1 0 -1.428499 -0.632779 0.000000 3 1 0 -1.428480 0.880430 0.873652 4 1 0 -1.428480 0.880430 -0.873652 5 6 0 -3.325153 0.376050 0.000000 6 1 0 -3.681826 -0.130041 0.872672 7 1 0 -3.681826 -0.126653 -0.874628 8 8 0 -3.801803 1.724271 0.002614 9 1 0 -4.761803 1.724765 0.002599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 H 1.070000 1.747302 1.747303 0.000000 5 C 1.540000 2.148263 2.148263 2.148263 0.000000 6 H 2.148263 2.468154 2.469538 3.024609 1.070000 7 H 2.148263 2.469539 3.024610 2.468154 1.070000 8 O 2.425826 3.344886 2.665227 2.666940 1.430000 9 H 3.267955 4.082761 3.547206 3.548486 1.970533 6 7 8 9 6 H 0.000000 7 H 1.747303 0.000000 8 O 2.051796 2.051796 0.000000 9 H 2.315963 2.315950 0.960000 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249922 -0.221655 0.000001 2 1 0 2.060234 0.477124 -0.001954 3 1 0 1.308388 -0.838036 -0.872671 4 1 0 1.310067 -0.835095 0.874629 5 6 0 -0.087029 0.542650 -0.000001 6 1 0 -0.146332 1.157561 -0.873652 7 1 0 -0.146334 1.157562 0.873650 8 8 0 -1.169969 -0.391235 -0.000002 9 1 0 -2.003633 0.084796 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 36.3552791 9.0935544 7.9810058 Standard basis: 6-31G(d,p) (6D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 75 symmetry adapted basis functions of A symmetry. 75 basis functions, 126 primitive gaussians, 75 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6946236761 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 75 RedAO= T EigKep= 5.73D-03 NBF= 75 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 75 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4995761. 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) = -155.043150237 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0082 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13217 -10.22209 -10.16623 -1.00428 -0.74494 Alpha occ. eigenvalues -- -0.61274 -0.50689 -0.46416 -0.39283 -0.38258 Alpha occ. eigenvalues -- -0.36775 -0.31792 -0.26007 Alpha virt. eigenvalues -- 0.08122 0.12349 0.16909 0.17019 0.18192 Alpha virt. eigenvalues -- 0.20281 0.21428 0.23063 0.52426 0.54654 Alpha virt. eigenvalues -- 0.55623 0.56986 0.65804 0.66251 0.78745 Alpha virt. eigenvalues -- 0.85416 0.86988 0.89236 0.90406 0.93586 Alpha virt. eigenvalues -- 0.98677 1.00576 1.01798 1.12689 1.33071 Alpha virt. eigenvalues -- 1.35465 1.37805 1.60240 1.60546 1.65300 Alpha virt. eigenvalues -- 1.67489 1.85757 1.95176 1.97223 2.05039 Alpha virt. eigenvalues -- 2.05514 2.09494 2.11435 2.13200 2.29363 Alpha virt. eigenvalues -- 2.30777 2.37160 2.42130 2.46973 2.59865 Alpha virt. eigenvalues -- 2.67879 2.70278 2.75675 2.76805 2.84134 Alpha virt. eigenvalues -- 2.93258 2.95013 3.00438 3.25520 3.34434 Alpha virt. eigenvalues -- 3.42089 3.45026 3.51890 3.57662 3.88473 Alpha virt. eigenvalues -- 4.33578 4.58793 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13217 -10.22209 -10.16623 -1.00428 -0.74494 1 1 C 1S 0.00001 0.00168 0.99290 -0.01536 -0.15823 2 2S 0.00007 -0.00022 0.05021 0.02658 0.30300 3 2PX -0.00010 0.00007 0.00008 -0.02115 -0.03998 4 2PY -0.00002 -0.00003 0.00002 0.00487 0.03135 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00053 0.00482 -0.01734 0.02739 0.24700 7 3PX 0.00019 -0.00217 0.00108 -0.00740 -0.00199 8 3PY 0.00036 0.00116 -0.00051 0.00359 0.00933 9 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 10 4XX -0.00003 -0.00034 -0.00918 0.00437 -0.00266 11 4YY 0.00002 -0.00024 -0.00903 -0.00074 -0.00615 12 4ZZ 0.00003 -0.00020 -0.00898 -0.00136 -0.00919 13 4XY -0.00002 0.00010 0.00018 -0.00209 -0.00510 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00004 -0.00014 -0.00018 0.00432 0.10248 17 2S -0.00039 0.00004 0.00269 -0.00351 0.02390 18 3PX 0.00003 -0.00004 0.00013 -0.00006 -0.00826 19 3PY 0.00000 -0.00003 0.00017 -0.00036 -0.00606 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 21 3 H 1S 0.00004 -0.00018 -0.00012 0.00649 0.09749 22 2S 0.00001 0.00013 0.00279 0.00232 0.02371 23 3PX -0.00005 -0.00003 -0.00004 -0.00066 -0.00103 24 3PY -0.00002 0.00005 -0.00009 0.00049 0.00598 25 3PZ 0.00000 0.00005 -0.00015 0.00078 0.00789 26 4 H 1S 0.00004 -0.00018 -0.00012 0.00648 0.09750 27 2S 0.00001 0.00013 0.00280 0.00234 0.02373 28 3PX -0.00005 -0.00003 -0.00004 -0.00066 -0.00105 29 3PY -0.00002 0.00005 -0.00009 0.00049 0.00595 30 3PZ 0.00000 -0.00005 0.00015 -0.00078 -0.00791 31 5 C 1S 0.00002 0.99303 -0.00193 -0.07502 -0.12296 32 2S 0.00022 0.04932 -0.00031 0.14386 0.24313 33 2PX -0.00021 -0.00042 -0.00007 -0.07756 0.09943 34 2PY -0.00026 -0.00029 0.00007 -0.06205 -0.01055 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00174 -0.01707 0.00444 0.04163 0.19658 37 3PX 0.00024 -0.00121 0.00196 -0.00320 0.02455 38 3PY 0.00080 0.00072 -0.00102 0.01135 0.00135 39 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 40 4XX 0.00018 -0.00891 -0.00033 0.00907 -0.00280 41 4YY 0.00021 -0.00882 -0.00025 -0.00005 -0.00468 42 4ZZ 0.00010 -0.00873 -0.00014 -0.01107 -0.00697 43 4XY 0.00016 0.00014 0.00010 0.01464 -0.00995 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 6 H 1S 0.00002 -0.00008 -0.00014 0.02965 0.07935 47 2S -0.00001 0.00286 0.00004 0.00318 0.01864 48 3PX 0.00004 0.00005 0.00003 -0.00040 0.00166 49 3PY 0.00004 0.00004 -0.00004 -0.00342 -0.00428 50 3PZ -0.00006 -0.00011 0.00004 0.00349 0.00615 51 7 H 1S 0.00002 -0.00008 -0.00014 0.02965 0.07935 52 2S -0.00001 0.00286 0.00004 0.00317 0.01863 53 3PX 0.00004 0.00005 0.00003 -0.00040 0.00166 54 3PY 0.00004 0.00004 -0.00004 -0.00342 -0.00428 55 3PZ 0.00006 0.00011 -0.00004 -0.00349 -0.00615 56 8 O 1S 0.99281 -0.00014 -0.00002 -0.20262 0.05156 57 2S 0.02607 -0.00032 -0.00010 0.44550 -0.11626 58 2PX -0.00032 -0.00008 -0.00009 -0.00709 0.11629 59 2PY 0.00105 -0.00009 0.00001 0.10897 -0.00193 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.01119 0.00286 -0.00003 0.42933 -0.13819 62 3PX 0.00025 0.00050 0.00035 0.01460 0.04444 63 3PY 0.00014 0.00007 -0.00009 0.04974 0.00121 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XX -0.00782 -0.00059 0.00003 0.00375 0.00337 66 4YY -0.00793 -0.00054 -0.00005 0.00378 0.00315 67 4ZZ -0.00791 -0.00010 -0.00014 -0.01026 0.00150 68 4XY -0.00016 -0.00033 0.00002 0.00565 0.00815 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00024 0.00005 0.00010 0.14377 -0.08526 72 2S -0.00124 0.00025 0.00029 0.01710 -0.02547 73 3PX -0.00026 0.00015 0.00005 0.02088 -0.00793 74 3PY 0.00008 0.00004 0.00001 -0.00966 0.00591 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.61274 -0.50689 -0.46416 -0.39283 -0.38258 1 1 C 1S 0.11899 0.00615 0.00000 0.00517 0.00357 2 2S -0.23632 -0.00808 0.00001 -0.00693 -0.01110 3 2PX -0.10622 -0.08762 -0.00002 -0.03866 0.36015 4 2PY 0.06819 -0.10488 -0.00004 0.36758 0.14463 5 2PZ 0.00001 -0.00002 0.23863 -0.00011 -0.00011 6 3S -0.22205 -0.03097 0.00000 -0.04456 -0.00461 7 3PX -0.03107 -0.02980 0.00000 -0.02856 0.15037 8 3PY 0.01993 -0.04715 0.00000 0.13960 0.06097 9 3PZ -0.00001 0.00000 0.10050 0.00002 -0.00003 10 4XX 0.01247 0.00246 -0.00001 0.01378 0.00559 11 4YY 0.00599 -0.00500 -0.00003 0.00154 0.00235 12 4ZZ 0.00127 0.00300 0.00005 -0.01652 -0.00646 13 4XY -0.00889 -0.00017 -0.00002 0.00403 0.01939 14 4XZ 0.00000 0.00001 -0.00664 -0.00004 -0.00004 15 4YZ 0.00000 0.00002 -0.00521 -0.00006 -0.00006 16 2 H 1S -0.11116 -0.07794 -0.00028 0.13700 0.24779 17 2S -0.04937 -0.04941 -0.00021 0.13775 0.22881 18 3PX 0.00555 0.00308 0.00001 -0.00666 -0.00276 19 3PY 0.00707 0.00084 0.00001 0.00289 -0.00585 20 3PZ -0.00002 -0.00001 0.00441 0.00001 0.00002 21 3 H 1S -0.11384 0.02508 -0.11181 -0.14456 -0.04751 22 2S -0.04825 0.01984 -0.08024 -0.11690 -0.04292 23 3PX -0.00124 -0.00277 0.00141 -0.00062 0.00696 24 3PY -0.00468 -0.00065 -0.00450 0.00251 0.00157 25 3PZ -0.00785 0.00130 -0.00109 -0.00641 -0.00186 26 4 H 1S -0.11383 0.02482 0.11209 -0.14408 -0.04699 27 2S -0.04823 0.01965 0.08046 -0.11658 -0.04246 28 3PX -0.00122 -0.00277 -0.00142 -0.00060 0.00696 29 3PY -0.00465 -0.00066 0.00449 0.00255 0.00160 30 3PZ 0.00787 -0.00129 -0.00111 0.00640 0.00184 31 5 C 1S -0.13178 0.01574 0.00000 0.00010 0.01931 32 2S 0.27416 -0.03048 -0.00001 0.00280 -0.04225 33 2PX -0.07335 -0.08683 -0.00001 0.24785 -0.27508 34 2PY 0.09329 -0.28726 -0.00003 -0.07610 0.00803 35 2PZ 0.00000 -0.00002 0.36978 0.00010 0.00008 36 3S 0.24615 -0.01960 0.00001 -0.00156 -0.05822 37 3PX -0.01880 -0.01570 -0.00001 0.14416 -0.11576 38 3PY 0.03916 -0.11072 -0.00003 -0.04041 0.02448 39 3PZ 0.00000 -0.00001 0.13660 0.00002 0.00004 40 4XX -0.01617 0.00207 0.00000 0.00138 0.01131 41 4YY -0.00550 0.01477 0.00000 -0.00104 -0.00135 42 4ZZ -0.00136 -0.01318 0.00000 -0.00405 -0.00421 43 4XY 0.00604 0.01576 0.00000 -0.00130 0.02239 44 4XZ 0.00000 0.00000 -0.00134 -0.00001 -0.00001 45 4YZ 0.00000 0.00000 0.00959 0.00000 0.00000 46 6 H 1S 0.13200 -0.10105 -0.17135 -0.03674 -0.01292 47 2S 0.05411 -0.06531 -0.13505 -0.02724 -0.01116 48 3PX -0.00024 -0.00153 -0.00077 0.00424 -0.00408 49 3PY -0.00466 -0.00083 0.00641 -0.00073 0.00026 50 3PZ 0.00879 -0.00489 -0.00180 -0.00137 -0.00025 51 7 H 1S 0.13200 -0.10107 0.17133 -0.03665 -0.01285 52 2S 0.05411 -0.06532 0.13505 -0.02716 -0.01109 53 3PX -0.00024 -0.00153 0.00077 0.00424 -0.00409 54 3PY -0.00466 -0.00083 -0.00641 -0.00074 0.00025 55 3PZ -0.00879 0.00489 -0.00180 0.00137 0.00025 56 8 O 1S 0.03997 -0.03177 0.00000 -0.04819 0.00136 57 2S -0.09126 0.07402 0.00000 0.09482 0.00404 58 2PX 0.17130 0.41212 0.00002 0.01630 0.21045 59 2PY 0.06850 -0.06971 0.00001 -0.28145 0.20047 60 2PZ 0.00000 -0.00002 0.17986 0.00011 0.00011 61 3S -0.11910 0.11960 -0.00003 0.23261 -0.00229 62 3PX 0.08053 0.19698 0.00000 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0.00297 0.00009 0.00146 0.00000 0.00003 74 3PY 0.00226 0.00112 0.00145 0.00000 0.00004 75 3PZ 0.00000 0.00000 0.00000 0.00584 0.00000 66 67 68 69 70 66 4YY 0.00354 67 4ZZ 0.00006 0.00035 68 4XY 0.00000 0.00000 0.00151 69 4XZ 0.00000 0.00000 0.00000 0.00012 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00141 71 9 H 1S 0.00266 -0.00053 0.00391 0.00000 0.00000 72 2S 0.00281 -0.00013 0.00049 0.00000 0.00000 73 3PX 0.00024 -0.00006 0.00011 0.00000 0.00000 74 3PY 0.00006 -0.00002 -0.00005 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00005 0.00022 71 72 73 74 75 71 9 H 1S 0.21413 72 2S 0.07518 0.07389 73 3PX 0.00000 0.00000 0.00135 74 3PY 0.00000 0.00000 0.00000 0.00093 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00095 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.68775 3 2PX 0.69646 4 2PY 0.71598 5 2PZ 0.73197 6 3S 0.60107 7 3PX 0.26217 8 3PY 0.30310 9 3PZ 0.34299 10 4XX -0.00785 11 4YY -0.01291 12 4ZZ -0.00912 13 4XY 0.00909 14 4XZ 0.00180 15 4YZ 0.01033 16 2 H 1S 0.53881 17 2S 0.34573 18 3PX 0.00541 19 3PY 0.00454 20 3PZ 0.00258 21 3 H 1S 0.53743 22 2S 0.32936 23 3PX 0.00247 24 3PY 0.00419 25 3PZ 0.00578 26 4 H 1S 0.53745 27 2S 0.32940 28 3PX 0.00247 29 3PY 0.00417 30 3PZ 0.00579 31 5 C 1S 1.99198 32 2S 0.69745 33 2PX 0.62914 34 2PY 0.66543 35 2PZ 0.75293 36 3S 0.49947 37 3PX 0.19176 38 3PY 0.22128 39 3PZ 0.27068 40 4XX 0.00091 41 4YY -0.00861 42 4ZZ -0.00953 43 4XY 0.01710 44 4XZ 0.00708 45 4YZ 0.01858 46 6 H 1S 0.55389 47 2S 0.34988 48 3PX 0.00189 49 3PY 0.00394 50 3PZ 0.00597 51 7 H 1S 0.55389 52 2S 0.34987 53 3PX 0.00189 54 3PY 0.00394 55 3PZ 0.00597 56 8 O 1S 1.99251 57 2S 0.89281 58 2PX 0.80512 59 2PY 0.95678 60 2PZ 1.15919 61 3S 0.98290 62 3PX 0.39650 63 3PY 0.59014 64 3PZ 0.76981 65 4XX 0.00540 66 4YY -0.00669 67 4ZZ -0.01381 68 4XY 0.01084 69 4XZ 0.00123 70 4YZ 0.00297 71 9 H 1S 0.50310 72 2S 0.15446 73 3PX 0.01718 74 3PY 0.01140 75 3PZ 0.01107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.929782 0.372674 0.386664 0.386714 0.380693 -0.043004 2 H 0.372674 0.608683 -0.029216 -0.029238 -0.028088 -0.000167 3 H 0.386664 -0.029216 0.584590 -0.032401 -0.031446 -0.008169 4 H 0.386714 -0.029238 -0.032401 0.584677 -0.031446 0.006579 5 C 0.380693 -0.028088 -0.031446 -0.031446 4.672472 0.379517 6 H -0.043004 -0.000167 -0.008169 0.006579 0.379517 0.686253 7 H -0.042983 -0.000136 0.006581 -0.008214 0.379490 -0.060169 8 O -0.052218 0.002871 0.002724 0.002716 0.247727 -0.040984 9 H 0.006424 -0.000311 -0.000098 -0.000098 -0.023265 -0.004291 7 8 9 1 C -0.042983 -0.052218 0.006424 2 H -0.000136 0.002871 -0.000311 3 H 0.006581 0.002724 -0.000098 4 H -0.008214 0.002716 -0.000098 5 C 0.379490 0.247727 -0.023265 6 H -0.060169 -0.040984 -0.004291 7 H 0.686274 -0.040991 -0.004294 8 O -0.040991 8.142321 0.281524 9 H -0.004294 0.281524 0.441610 Mulliken charges: 1 1 C -0.324746 2 H 0.102929 3 H 0.120772 4 H 0.120712 5 C 0.054346 6 H 0.084435 7 H 0.084443 8 O -0.545690 9 H 0.302799 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019667 5 C 0.223224 8 O -0.242891 Electronic spatial extent (au): = 194.7252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1918 Y= 1.5517 Z= 0.0000 Tot= 1.5635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.5521 YY= -20.2813 ZZ= -19.7244 XY= -1.9085 XZ= -0.0003 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3005 YY= -1.4287 ZZ= -0.8718 XY= -1.9085 XZ= -0.0003 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.8192 YYY= -0.8543 ZZZ= 0.0029 XYY= -0.8568 XXY= 2.5372 XXZ= -0.0009 XZZ= -1.3411 YZZ= -0.4114 YYZ= -0.0023 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.1249 YYYY= -54.7143 ZZZZ= -31.4011 XXXY= -0.1314 XXXZ= -0.0040 YYYX= 0.9054 YYYZ= 0.0036 ZZZX= 0.0046 ZZZY= -0.0009 XXYY= -35.5546 XXZZ= -32.4074 YYZZ= -13.4090 XXYZ= -0.0033 YYXZ= -0.0028 ZZXY= -0.7079 N-N= 8.169462367609D+01 E-N=-5.254732919900D+02 KE= 1.537858801408D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132171 29.029629 2 O -10.222088 15.886579 3 O -10.166231 15.881026 4 O -1.004281 2.504557 5 O -0.744940 1.474645 6 O -0.612738 1.505338 7 O -0.506891 1.557191 8 O -0.464162 1.014995 9 O -0.392830 1.402328 10 O -0.382576 1.401448 11 O -0.367751 1.163205 12 O -0.317918 1.906238 13 O -0.260070 2.165762 14 V 0.081224 1.139696 15 V 0.123494 1.076163 16 V 0.169094 0.906456 17 V 0.170188 1.166973 18 V 0.181922 0.942113 19 V 0.202808 0.939073 20 V 0.214281 1.922911 21 V 0.230630 1.441768 22 V 0.524260 1.667721 23 V 0.546536 1.604747 24 V 0.556233 2.375958 25 V 0.569860 1.817250 26 V 0.658041 2.524010 27 V 0.662514 2.046546 28 V 0.787452 2.675850 29 V 0.854165 2.533184 30 V 0.869881 2.531661 31 V 0.892359 2.506820 32 V 0.904057 2.501630 33 V 0.935858 2.679278 34 V 0.986769 2.718953 35 V 1.005762 3.151732 36 V 1.017980 2.420243 37 V 1.126888 2.556824 38 V 1.330711 2.379084 39 V 1.354650 2.523348 40 V 1.378052 2.435690 41 V 1.602396 2.573280 42 V 1.605465 2.675369 43 V 1.652998 2.635681 44 V 1.674893 2.648389 45 V 1.857573 3.280841 46 V 1.951756 3.192879 47 V 1.972234 2.993027 48 V 2.050388 3.476569 49 V 2.055135 2.851301 50 V 2.094945 3.205742 51 V 2.114351 3.222920 52 V 2.132004 3.220584 53 V 2.293634 3.132700 54 V 2.307775 3.539084 55 V 2.371596 3.583866 56 V 2.421304 3.587902 57 V 2.469726 3.461135 58 V 2.598651 3.560225 59 V 2.678789 3.613444 60 V 2.702779 3.744963 61 V 2.756749 3.995075 62 V 2.768050 3.851917 63 V 2.841345 3.999752 64 V 2.932578 4.190770 65 V 2.950127 4.009193 66 V 3.004378 4.150285 67 V 3.255204 4.957742 68 V 3.344345 5.187812 69 V 3.420890 5.103264 70 V 3.450263 6.034706 71 V 3.518897 5.663973 72 V 3.576618 5.308443 73 V 3.884733 9.188765 74 V 4.335783 10.022268 75 V 4.587934 10.149838 Total kinetic energy from orbitals= 1.537858801408D+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: 17259 in NPA, 22821 in NBO ( 268434961 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99948 -10.03564 2 C 1 S Val( 2S) 1.11144 -0.24499 3 C 1 S Ryd( 3S) 0.00037 1.23947 4 C 1 S Ryd( 4S) 0.00001 4.35118 5 C 1 px Val( 2p) 1.11855 -0.06644 6 C 1 px Ryd( 3p) 0.00138 0.58326 7 C 1 py Val( 2p) 1.20836 -0.06449 8 C 1 py Ryd( 3p) 0.00128 0.61915 9 C 1 pz Val( 2p) 1.25530 -0.06528 10 C 1 pz Ryd( 3p) 0.00097 0.62071 11 C 1 dxy Ryd( 3d) 0.00079 2.45378 12 C 1 dxz Ryd( 3d) 0.00014 2.05738 13 C 1 dyz Ryd( 3d) 0.00091 2.58451 14 C 1 dx2y2 Ryd( 3d) 0.00023 2.13611 15 C 1 dz2 Ryd( 3d) 0.00060 2.41828 16 H 2 S Val( 1S) 0.76762 0.10159 17 H 2 S Ryd( 2S) 0.00076 0.64341 18 H 2 px Ryd( 2p) 0.00026 2.74962 19 H 2 py Ryd( 2p) 0.00019 2.63419 20 H 2 pz Ryd( 2p) 0.00008 2.35233 21 H 3 S Val( 1S) 0.76376 0.11347 22 H 3 S Ryd( 2S) 0.00151 0.64875 23 H 3 px Ryd( 2p) 0.00009 2.34316 24 H 3 py Ryd( 2p) 0.00017 2.58877 25 H 3 pz Ryd( 2p) 0.00025 2.82942 26 H 4 S Val( 1S) 0.76382 0.11344 27 H 4 S Ryd( 2S) 0.00150 0.64872 28 H 4 px Ryd( 2p) 0.00009 2.34338 29 H 4 py Ryd( 2p) 0.00017 2.58648 30 H 4 pz Ryd( 2p) 0.00025 2.83154 31 C 5 S Cor( 1S) 1.99934 -10.10533 32 C 5 S Val( 2S) 1.02539 -0.22927 33 C 5 S Ryd( 3S) 0.00226 1.20264 34 C 5 S Ryd( 4S) 0.00005 4.31139 35 C 5 px Val( 2p) 0.85539 -0.05866 36 C 5 px Ryd( 3p) 0.00097 0.57915 37 C 5 py Val( 2p) 0.98159 -0.05565 38 C 5 py Ryd( 3p) 0.00218 0.58731 39 C 5 pz Val( 2p) 1.21483 -0.06093 40 C 5 pz Ryd( 3p) 0.00123 0.71255 41 C 5 dxy Ryd( 3d) 0.00169 2.29588 42 C 5 dxz Ryd( 3d) 0.00097 2.03941 43 C 5 dyz Ryd( 3d) 0.00167 2.57578 44 C 5 dx2y2 Ryd( 3d) 0.00124 2.15960 45 C 5 dz2 Ryd( 3d) 0.00084 2.35291 46 H 6 S Val( 1S) 0.80620 0.09393 47 H 6 S Ryd( 2S) 0.00203 0.62240 48 H 6 px Ryd( 2p) 0.00010 2.33331 49 H 6 py Ryd( 2p) 0.00017 2.60348 50 H 6 pz Ryd( 2p) 0.00034 2.82720 51 H 7 S Val( 1S) 0.80618 0.09393 52 H 7 S Ryd( 2S) 0.00203 0.62241 53 H 7 px Ryd( 2p) 0.00010 2.33327 54 H 7 py Ryd( 2p) 0.00017 2.60349 55 H 7 pz Ryd( 2p) 0.00034 2.82717 56 O 8 S Cor( 1S) 1.99984 -18.95140 57 O 8 S Val( 2S) 1.69152 -0.86010 58 O 8 S Ryd( 3S) 0.00160 1.43683 59 O 8 S Ryd( 4S) 0.00000 3.69243 60 O 8 px Val( 2p) 1.41118 -0.24860 61 O 8 px Ryd( 3p) 0.00242 1.18704 62 O 8 py Val( 2p) 1.68774 -0.27847 63 O 8 py Ryd( 3p) 0.00089 1.07215 64 O 8 pz Val( 2p) 1.96503 -0.27521 65 O 8 pz Ryd( 3p) 0.00207 1.01243 66 O 8 dxy Ryd( 3d) 0.00131 2.76709 67 O 8 dxz Ryd( 3d) 0.00009 2.03443 68 O 8 dyz Ryd( 3d) 0.00178 1.95993 69 O 8 dx2y2 Ryd( 3d) 0.00140 2.20856 70 O 8 dz2 Ryd( 3d) 0.00081 2.28955 71 H 9 S Val( 1S) 0.52048 0.15599 72 H 9 S Ryd( 2S) 0.00134 0.61050 73 H 9 px Ryd( 2p) 0.00088 2.91206 74 H 9 py Ryd( 2p) 0.00089 2.58118 75 H 9 pz Ryd( 2p) 0.00110 2.30830 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.69981 1.99948 4.69365 0.00668 6.69981 H 2 0.23109 0.00000 0.76762 0.00129 0.76891 H 3 0.23423 0.00000 0.76376 0.00202 0.76577 H 4 0.23417 0.00000 0.76382 0.00201 0.76583 C 5 -0.08965 1.99934 4.07721 0.01310 6.08965 H 6 0.19115 0.00000 0.80620 0.00265 0.80885 H 7 0.19117 0.00000 0.80618 0.00265 0.80883 O 8 -0.76768 1.99984 6.75548 0.01236 8.76768 H 9 0.47532 0.00000 0.52048 0.00420 0.52468 ======================================================================= * Total * 0.00000 5.99867 19.95439 0.04695 26.00000 Natural Population -------------------------------------------------------- Core 5.99867 ( 99.9778% of 6) Valence 19.95439 ( 99.7719% of 20) Natural Minimal Basis 25.95305 ( 99.8194% of 26) Natural Rydberg Basis 0.04695 ( 0.1806% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.58) H 2 1S( 0.77) H 3 1S( 0.76) H 4 1S( 0.76) C 5 [core]2S( 1.03)2p( 3.05)3d( 0.01) H 6 1S( 0.81) H 7 1S( 0.81) O 8 [core]2S( 1.69)2p( 5.06)3p( 0.01)3d( 0.01) H 9 1S( 0.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 25.87591 0.12409 3 8 0 2 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99866 ( 99.978% of 6) Valence Lewis 19.87724 ( 99.386% of 20) ================== ============================ Total Lewis 25.87591 ( 99.523% of 26) ----------------------------------------------------- Valence non-Lewis 0.09757 ( 0.375% of 26) Rydberg non-Lewis 0.02652 ( 0.102% of 26) ================== ============================ Total non-Lewis 0.12409 ( 0.477% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98556) BD ( 1) C 1 - H 2 ( 61.44%) 0.7838* C 1 s( 24.50%)p 3.08( 75.45%)d 0.00( 0.05%) 0.0000 0.4949 0.0017 -0.0004 0.6604 0.0087 0.5641 -0.0102 -0.0016 0.0000 0.0194 -0.0001 0.0000 0.0016 -0.0113 ( 38.56%) 0.6210* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 -0.0166 -0.0131 0.0000 2. (1.99069) BD ( 1) C 1 - H 3 ( 61.85%) 0.7864* C 1 s( 24.78%)p 3.03( 75.18%)d 0.00( 0.05%) 0.0000 -0.4977 -0.0026 0.0004 -0.0527 -0.0099 0.5003 0.0034 0.7061 -0.0071 0.0009 0.0020 -0.0178 0.0058 -0.0114 ( 38.15%) 0.6177* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 0.0008 -0.0125 -0.0167 3. (1.99071) BD ( 1) C 1 - H 4 ( 61.84%) 0.7864* C 1 s( 24.77%)p 3.03( 75.18%)d 0.00( 0.05%) 0.0000 -0.4977 -0.0026 0.0004 -0.0540 -0.0099 0.4980 0.0034 -0.7076 0.0071 0.0009 -0.0020 0.0178 0.0057 -0.0115 ( 38.16%) 0.6177* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 0.0008 -0.0124 0.0168 4. (1.99173) BD ( 1) C 1 - C 5 ( 50.25%) 0.7089* C 1 s( 25.95%)p 2.85( 74.01%)d 0.00( 0.04%) 0.0003 0.5093 -0.0100 0.0015 -0.7465 -0.0061 0.4275 0.0013 0.0000 0.0000 -0.0149 0.0000 0.0000 0.0089 -0.0102 ( 49.75%) 0.7053* C 5 s( 28.00%)p 2.57( 71.96%)d 0.00( 0.04%) 0.0001 0.5291 -0.0086 0.0018 0.7200 -0.0056 -0.4485 0.0037 0.0000 0.0000 -0.0169 0.0000 0.0000 0.0084 -0.0087 5. (1.99093) BD ( 1) C 5 - H 6 ( 60.18%) 0.7758* C 5 s( 25.87%)p 2.86( 74.07%)d 0.00( 0.07%) 0.0000 0.5084 0.0140 0.0001 -0.0706 -0.0032 0.4859 0.0004 -0.7067 0.0099 -0.0038 0.0015 -0.0207 -0.0077 0.0127 ( 39.82%) 0.6310* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0048 0.0008 -0.0122 0.0181 6. (1.99093) BD ( 1) C 5 - H 7 ( 60.18%) 0.7758* C 5 s( 25.87%)p 2.86( 74.07%)d 0.00( 0.07%) 0.0000 0.5084 0.0140 0.0001 -0.0706 -0.0032 0.4859 0.0004 0.7067 -0.0099 -0.0038 -0.0015 0.0207 -0.0077 0.0127 ( 39.82%) 0.6310* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0048 0.0008 -0.0122 -0.0181 7. (1.99634) BD ( 1) C 5 - O 8 ( 33.10%) 0.5753* C 5 s( 20.42%)p 3.89( 79.34%)d 0.01( 0.24%) 0.0001 0.4501 -0.0398 -0.0037 -0.6848 -0.0252 -0.5684 -0.0270 0.0000 0.0000 0.0408 0.0000 0.0000 0.0110 -0.0239 ( 66.90%) 0.8179* O 8 s( 29.65%)p 2.37( 70.27%)d 0.00( 0.08%) 0.0000 0.5445 -0.0074 -0.0006 0.6134 0.0075 0.5713 -0.0012 0.0000 0.0000 0.0185 0.0000 0.0000 -0.0123 -0.0168 8. (1.98981) BD ( 1) O 8 - H 9 ( 73.98%) 0.8601* O 8 s( 20.85%)p 3.79( 79.08%)d 0.00( 0.08%) 0.0001 -0.4561 0.0223 -0.0002 0.7875 0.0353 -0.4114 0.0092 0.0000 0.0000 0.0229 0.0000 0.0000 0.0037 0.0147 ( 26.02%) 0.5101* H 9 s( 99.81%)p 0.00( 0.19%) -0.9991 0.0027 -0.0393 0.0185 0.0000 9. (1.99948) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99934) CR ( 1) C 5 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 11. (1.99984) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.98331) LP ( 1) O 8 s( 49.53%)p 1.02( 50.41%)d 0.00( 0.06%) 0.0000 0.7036 0.0142 0.0002 0.0365 -0.0047 -0.7090 0.0073 0.0000 0.0000 0.0053 0.0000 0.0000 0.0226 0.0068 13. (1.96724) LP ( 2) O 8 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0154 0.0000 -0.0048 0.0294 0.0000 0.0000 14. (0.00203) RY*( 1) C 1 s( 1.11%)p85.04( 94.35%)d 4.09( 4.54%) 0.0000 -0.0018 0.1045 -0.0129 -0.0013 0.6741 0.0105 0.6993 0.0000 -0.0012 -0.1172 0.0005 -0.0003 -0.1712 0.0489 15. (0.00108) RY*( 2) C 1 s( 0.00%)p 1.00( 79.05%)d 0.26( 20.95%) 0.0000 0.0000 0.0003 -0.0001 0.0000 0.0011 0.0000 0.0007 0.0178 0.8889 -0.0002 -0.3296 0.3176 -0.0004 -0.0003 16. (0.00038) RY*( 3) C 1 s( 50.60%)p 0.94( 47.44%)d 0.04( 1.96%) 0.0000 -0.0077 0.7113 -0.0012 -0.0122 0.4362 0.0062 -0.5329 0.0000 -0.0005 -0.1265 -0.0001 0.0001 0.0553 -0.0232 17. (0.00014) RY*( 4) C 1 s( 39.75%)p 1.24( 49.24%)d 0.28( 11.01%) 0.0000 0.0108 0.5999 0.1939 0.0122 -0.5755 0.0022 0.4013 0.0000 0.0005 -0.3280 0.0004 -0.0006 -0.0496 0.0042 18. (0.00008) RY*( 5) C 1 s( 0.00%)p 1.00( 20.10%)d 3.98( 79.90%) 19. (0.00005) RY*( 6) C 1 s( 14.83%)p 0.24( 3.54%)d 5.50( 81.63%) 20. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.91%)d99.99( 99.09%) 21. (0.00000) RY*( 8) C 1 s( 92.45%)p 0.04( 3.24%)d 0.05( 4.31%) 22. (0.00000) RY*( 9) C 1 s( 1.23%)p 1.66( 2.03%)d78.97( 96.74%) 23. (0.00000) RY*(10) C 1 s( 0.04%)p 7.57( 0.27%)d99.99( 99.69%) 24. (0.00076) RY*( 1) H 2 s( 98.94%)p 0.01( 1.06%) 0.0001 0.9947 -0.0729 0.0727 -0.0002 25. (0.00009) RY*( 2) H 2 s( 1.06%)p93.66( 98.94%) 26. (0.00008) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 27. (0.00001) RY*( 4) H 2 s( 0.05%)p99.99( 99.95%) 28. (0.00152) RY*( 1) H 3 s( 99.13%)p 0.01( 0.87%) -0.0014 0.9956 -0.0890 0.0138 -0.0251 29. (0.00008) RY*( 2) H 3 s( 0.80%)p99.99( 99.20%) 30. (0.00008) RY*( 3) H 3 s( 0.07%)p99.99( 99.93%) 31. (0.00001) RY*( 4) H 3 s( 0.05%)p99.99( 99.95%) 32. (0.00152) RY*( 1) H 4 s( 99.12%)p 0.01( 0.88%) -0.0014 0.9956 -0.0893 0.0141 0.0254 33. (0.00008) RY*( 2) H 4 s( 0.81%)p99.99( 99.19%) 34. (0.00008) RY*( 3) H 4 s( 0.07%)p99.99( 99.93%) 35. (0.00001) RY*( 4) H 4 s( 0.05%)p99.99( 99.95%) 36. (0.00238) RY*( 1) C 5 s( 30.81%)p 1.52( 46.75%)d 0.73( 22.44%) 0.0000 0.0103 0.5476 -0.0902 -0.0174 -0.0379 -0.0358 0.6815 0.0000 0.0009 0.1745 0.0007 0.0001 -0.4403 0.0120 37. (0.00172) RY*( 2) C 5 s( 0.00%)p 1.00( 31.27%)d 2.20( 68.73%) 0.0000 0.0000 0.0008 -0.0001 0.0000 -0.0005 0.0000 0.0000 0.0016 -0.5592 0.0004 -0.7384 -0.3770 -0.0011 0.0000 38. (0.00128) RY*( 3) C 5 s( 3.86%)p13.25( 51.10%)d11.68( 45.04%) 0.0000 -0.0100 0.1849 0.0652 0.0141 -0.3898 -0.0071 -0.5990 -0.0001 -0.0007 0.0208 0.0010 0.0019 -0.6669 0.0724 39. (0.00108) RY*( 4) C 5 s( 0.00%)p 1.00( 43.83%)d 1.28( 56.17%) 0.0000 0.0000 0.0001 0.0002 0.0000 -0.0009 0.0000 -0.0014 0.0307 0.6614 -0.0002 -0.1234 -0.7392 -0.0011 0.0004 40. (0.00050) RY*( 5) C 5 s( 8.42%)p 4.24( 35.72%)d 6.63( 55.86%) 0.0000 0.0162 0.2880 0.0317 -0.0408 0.5827 -0.0411 -0.1197 0.0000 -0.0001 -0.6936 -0.0003 0.0001 -0.1468 0.2365 41. (0.00021) RY*( 6) C 5 s( 4.28%)p12.15( 52.00%)d10.22( 43.72%) 0.0000 0.0065 0.1010 0.1804 0.0198 0.6745 0.0046 -0.2540 0.0000 0.0001 0.6347 0.0001 -0.0002 -0.1160 -0.1446 42. (0.00004) RY*( 7) C 5 s( 59.18%)p 0.15( 8.62%)d 0.54( 32.20%) 43. (0.00000) RY*( 8) C 5 s( 89.94%)p 0.07( 6.01%)d 0.05( 4.06%) 44. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 24.98%)d 3.00( 75.02%) 45. (0.00000) RY*(10) C 5 s( 3.37%)p 0.08( 0.29%)d28.62( 96.35%) 46. (0.00207) RY*( 1) H 6 s( 99.05%)p 0.01( 0.95%) -0.0038 0.9952 -0.0095 -0.0456 -0.0855 47. (0.00012) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 0.0025 0.0328 -0.8488 0.4796 0.2203 48. (0.00007) RY*( 3) H 6 s( 0.77%)p99.99( 99.23%) 49. (0.00001) RY*( 4) H 6 s( 0.12%)p99.99( 99.88%) 50. (0.00207) RY*( 1) H 7 s( 99.05%)p 0.01( 0.95%) -0.0038 0.9952 -0.0096 -0.0456 0.0855 51. (0.00012) RY*( 2) H 7 s( 0.11%)p99.99( 99.89%) 0.0025 0.0326 -0.8494 0.4788 -0.2196 52. (0.00007) RY*( 3) H 7 s( 0.77%)p99.99( 99.23%) 53. (0.00001) RY*( 4) H 7 s( 0.12%)p99.99( 99.88%) 54. (0.00172) RY*( 1) O 8 s( 0.00%)p 1.00( 93.23%)d 0.07( 6.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0094 0.9655 0.0000 0.1545 0.2095 0.0000 0.0000 55. (0.00150) RY*( 2) O 8 s( 21.61%)p 3.06( 66.17%)d 0.57( 12.22%) 0.0000 -0.0034 0.4644 -0.0196 0.0014 -0.5197 0.0072 0.6258 0.0000 -0.0001 0.1178 0.0000 0.0000 -0.3212 0.0717 56. (0.00021) RY*( 3) O 8 s( 51.37%)p 0.90( 46.18%)d 0.05( 2.46%) 0.0000 -0.0022 0.7139 0.0629 0.0034 -0.2291 0.0101 -0.6396 0.0000 0.0000 -0.0224 0.0001 0.0002 0.1242 -0.0929 57. (0.00002) RY*( 4) O 8 s( 19.03%)p 3.33( 63.34%)d 0.93( 17.63%) 58. (0.00000) RY*( 5) O 8 s( 99.55%)p 0.00( 0.36%)d 0.00( 0.09%) 59. (0.00001) RY*( 6) O 8 s( 3.55%)p 1.85( 6.57%)d25.34( 89.89%) 60. (0.00000) RY*( 7) O 8 s( 0.00%)p 1.00( 2.50%)d39.02( 97.50%) 61. (0.00001) RY*( 8) O 8 s( 0.00%)p 1.00( 4.36%)d21.92( 95.64%) 62. (0.00000) RY*( 9) O 8 s( 2.71%)p 4.66( 12.64%)d31.23( 84.65%) 63. (0.00000) RY*(10) O 8 s( 2.15%)p 2.32( 4.99%)d43.14( 92.86%) 64. (0.00140) RY*( 1) H 9 s( 94.94%)p 0.05( 5.06%) 0.0111 0.9743 -0.1293 0.1839 0.0005 65. (0.00110) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 -0.0001 0.0003 -1.0000 66. (0.00073) RY*( 3) H 9 s( 1.80%)p54.67( 98.20%) -0.0042 0.1340 -0.3235 -0.9367 -0.0002 67. (0.00000) RY*( 4) H 9 s( 3.45%)p28.01( 96.55%) 68. (0.00370) BD*( 1) C 1 - H 2 ( 38.56%) 0.6210* C 1 s( 24.50%)p 3.08( 75.45%)d 0.00( 0.05%) 0.0000 -0.4949 -0.0017 0.0004 -0.6604 -0.0087 -0.5641 0.0102 0.0016 0.0000 -0.0194 0.0001 0.0000 -0.0016 0.0113 ( 61.44%) -0.7838* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0003 0.0166 0.0131 0.0000 69. (0.00736) BD*( 1) C 1 - H 3 ( 38.15%) 0.6177* C 1 s( 24.78%)p 3.03( 75.18%)d 0.00( 0.05%) 0.0000 0.4977 0.0026 -0.0004 0.0527 0.0099 -0.5003 -0.0034 -0.7061 0.0071 -0.0009 -0.0020 0.0178 -0.0058 0.0114 ( 61.85%) -0.7864* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 -0.0008 0.0125 0.0167 70. (0.00736) BD*( 1) C 1 - H 4 ( 38.16%) 0.6177* C 1 s( 24.77%)p 3.03( 75.18%)d 0.00( 0.05%) 0.0000 0.4977 0.0026 -0.0004 0.0540 0.0099 -0.4980 -0.0034 0.7076 -0.0071 -0.0009 0.0020 -0.0178 -0.0057 0.0115 ( 61.84%) -0.7864* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 -0.0008 0.0124 -0.0168 71. (0.01312) BD*( 1) C 1 - C 5 ( 49.75%) 0.7053* C 1 s( 25.95%)p 2.85( 74.01%)d 0.00( 0.04%) -0.0003 -0.5093 0.0100 -0.0015 0.7465 0.0061 -0.4275 -0.0013 0.0000 0.0000 0.0149 0.0000 0.0000 -0.0089 0.0102 ( 50.25%) -0.7089* C 5 s( 28.00%)p 2.57( 71.96%)d 0.00( 0.04%) -0.0001 -0.5291 0.0086 -0.0018 -0.7200 0.0056 0.4485 -0.0037 0.0000 0.0000 0.0169 0.0000 0.0000 -0.0084 0.0087 72. (0.02300) BD*( 1) C 5 - H 6 ( 39.82%) 0.6310* C 5 s( 25.87%)p 2.86( 74.07%)d 0.00( 0.07%) 0.0000 -0.5084 -0.0140 -0.0001 0.0706 0.0032 -0.4859 -0.0004 0.7067 -0.0099 0.0038 -0.0015 0.0207 0.0077 -0.0127 ( 60.18%) -0.7758* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0048 -0.0008 0.0122 -0.0181 73. (0.02299) BD*( 1) C 5 - H 7 ( 39.82%) 0.6310* C 5 s( 25.87%)p 2.86( 74.07%)d 0.00( 0.07%) 0.0000 -0.5084 -0.0140 -0.0001 0.0706 0.0032 -0.4859 -0.0004 -0.7067 0.0099 0.0038 0.0015 -0.0207 0.0077 -0.0127 ( 60.18%) -0.7758* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0048 -0.0008 0.0122 0.0181 74. (0.01514) BD*( 1) C 5 - O 8 ( 66.90%) 0.8179* C 5 s( 20.42%)p 3.89( 79.34%)d 0.01( 0.24%) 0.0001 0.4501 -0.0398 -0.0037 -0.6848 -0.0252 -0.5684 -0.0270 0.0000 0.0000 0.0408 0.0000 0.0000 0.0110 -0.0239 ( 33.10%) -0.5753* O 8 s( 29.65%)p 2.37( 70.27%)d 0.00( 0.08%) 0.0000 0.5445 -0.0074 -0.0006 0.6134 0.0075 0.5713 -0.0012 0.0000 0.0000 0.0185 0.0000 0.0000 -0.0123 -0.0168 75. (0.00489) BD*( 1) O 8 - H 9 ( 26.02%) 0.5101* O 8 s( 20.85%)p 3.79( 79.08%)d 0.00( 0.08%) -0.0001 0.4561 -0.0223 0.0002 -0.7875 -0.0353 0.4114 -0.0092 0.0000 0.0000 -0.0229 0.0000 0.0000 -0.0037 -0.0147 ( 73.98%) -0.8601* H 9 s( 99.81%)p 0.00( 0.19%) 0.9991 -0.0027 0.0393 -0.0185 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 - H 2 90.1 40.8 90.1 39.6 1.2 -- -- -- 2. BD ( 1) C 1 - H 3 144.6 275.4 144.0 277.1 1.2 -- -- -- 3. BD ( 1) C 1 - H 4 35.2 275.6 35.8 277.3 1.2 -- -- -- 4. BD ( 1) C 1 - C 5 90.0 150.2 -- -- -- 90.0 328.1 2.2 5. BD ( 1) C 5 - H 6 144.7 95.5 144.8 98.6 1.8 -- -- -- 6. BD ( 1) C 5 - H 7 35.3 95.5 35.2 98.6 1.8 -- -- -- 7. BD ( 1) C 5 - O 8 90.0 220.8 -- -- -- 90.0 42.6 1.8 8. BD ( 1) O 8 - H 9 90.0 150.3 90.0 154.0 3.7 -- -- -- 12. LP ( 1) O 8 -- -- 90.0 272.6 -- -- -- -- 13. LP ( 2) O 8 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 74. BD*( 1) C 5 - O 8 3.92 0.81 0.050 2. BD ( 1) C 1 - H 3 / 73. BD*( 1) C 5 - H 7 2.28 1.00 0.043 3. BD ( 1) C 1 - H 4 / 72. BD*( 1) C 5 - H 6 2.28 1.00 0.043 4. BD ( 1) C 1 - C 5 / 55. RY*( 2) O 8 0.83 1.83 0.035 4. BD ( 1) C 1 - C 5 / 69. BD*( 1) C 1 - H 3 0.53 1.08 0.021 4. BD ( 1) C 1 - C 5 / 70. BD*( 1) C 1 - H 4 0.53 1.08 0.021 4. BD ( 1) C 1 - C 5 / 75. BD*( 1) O 8 - H 9 1.84 1.06 0.039 5. BD ( 1) C 5 - H 6 / 54. RY*( 1) O 8 0.71 1.55 0.030 5. BD ( 1) C 5 - H 6 / 70. BD*( 1) C 1 - H 4 2.48 1.02 0.045 6. BD ( 1) C 5 - H 7 / 54. RY*( 1) O 8 0.71 1.55 0.030 6. BD ( 1) C 5 - H 7 / 69. BD*( 1) C 1 - H 3 2.49 1.02 0.045 7. BD ( 1) C 5 - O 8 / 68. BD*( 1) C 1 - H 2 1.14 1.28 0.034 8. BD ( 1) O 8 - H 9 / 38. RY*( 3) C 5 0.93 2.02 0.039 8. BD ( 1) O 8 - H 9 / 71. BD*( 1) C 1 - C 5 2.86 1.08 0.050 10. CR ( 1) C 5 / 16. RY*( 3) C 1 0.83 11.07 0.085 10. CR ( 1) C 5 / 74. BD*( 1) C 5 - O 8 1.15 10.41 0.098 11. CR ( 1) O 8 / 36. RY*( 1) C 5 0.75 20.13 0.109 11. CR ( 1) O 8 / 40. RY*( 5) C 5 0.61 20.53 0.100 12. LP ( 1) O 8 / 36. RY*( 1) C 5 1.93 1.76 0.052 12. LP ( 1) O 8 / 64. RY*( 1) H 9 0.65 1.37 0.027 12. LP ( 1) O 8 / 66. RY*( 3) H 9 0.78 2.96 0.043 12. LP ( 1) O 8 / 71. BD*( 1) C 1 - C 5 1.11 0.96 0.029 12. LP ( 1) O 8 / 72. BD*( 1) C 5 - H 6 0.91 1.08 0.028 12. LP ( 1) O 8 / 73. BD*( 1) C 5 - H 7 0.91 1.08 0.028 13. LP ( 2) O 8 / 37. RY*( 2) C 5 1.18 1.93 0.043 13. LP ( 2) O 8 / 65. RY*( 2) H 9 1.95 2.58 0.064 13. LP ( 2) O 8 / 72. BD*( 1) C 5 - H 6 5.53 0.78 0.059 13. LP ( 2) O 8 / 73. BD*( 1) C 5 - H 7 5.53 0.78 0.059 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H6O) 1. BD ( 1) C 1 - H 2 1.98556 -0.49972 74(v) 2. BD ( 1) C 1 - H 3 1.99069 -0.49479 73(v) 3. BD ( 1) C 1 - H 4 1.99071 -0.49480 72(v) 4. BD ( 1) C 1 - C 5 1.99173 -0.57869 75(v),55(v),69(g),70(g) 5. BD ( 1) C 5 - H 6 1.99093 -0.51115 70(v),54(v) 6. BD ( 1) C 5 - H 7 1.99093 -0.51116 69(v),54(v) 7. BD ( 1) C 5 - O 8 1.99634 -0.78237 68(v) 8. BD ( 1) O 8 - H 9 1.98981 -0.69577 71(v),38(v) 9. CR ( 1) C 1 1.99948 -10.03537 10. CR ( 1) C 5 1.99934 -10.10522 74(g),16(v) 11. CR ( 1) O 8 1.99984 -18.95143 36(v),40(v) 12. LP ( 1) O 8 1.98331 -0.57690 36(v),71(v),73(v),72(v) 66(v),64(v) 13. LP ( 2) O 8 1.96724 -0.27645 72(v),73(v),65(v),37(v) 14. RY*( 1) C 1 0.00203 0.74466 15. RY*( 2) C 1 0.00108 0.97975 16. RY*( 3) C 1 0.00038 0.96398 17. RY*( 4) C 1 0.00014 1.15581 18. RY*( 5) C 1 0.00008 2.07253 19. RY*( 6) C 1 0.00005 2.38177 20. RY*( 7) C 1 0.00000 2.20491 21. RY*( 8) C 1 0.00000 3.99744 22. RY*( 9) C 1 0.00000 2.15514 23. RY*( 10) C 1 0.00000 2.38866 24. RY*( 1) H 2 0.00076 0.66335 25. RY*( 2) H 2 0.00009 2.29524 26. RY*( 3) H 2 0.00008 2.35232 27. RY*( 4) H 2 0.00001 3.06412 28. RY*( 1) H 3 0.00152 0.66063 29. RY*( 2) H 3 0.00008 2.32768 30. RY*( 3) H 3 0.00008 2.34545 31. RY*( 4) H 3 0.00001 3.07075 32. RY*( 1) H 4 0.00152 0.66073 33. RY*( 2) H 4 0.00008 2.32769 34. RY*( 3) H 4 0.00008 2.34539 35. RY*( 4) H 4 0.00001 3.07074 36. RY*( 1) C 5 0.00238 1.18187 37. RY*( 2) C 5 0.00172 1.65117 38. RY*( 3) C 5 0.00128 1.31933 39. RY*( 4) C 5 0.00108 1.81240 40. RY*( 5) C 5 0.00050 1.58249 41. RY*( 6) C 5 0.00021 1.46611 42. RY*( 7) C 5 0.00004 1.76224 43. RY*( 8) C 5 0.00000 3.84362 44. RY*( 9) C 5 0.00000 1.85702 45. RY*( 10) C 5 0.00000 2.31139 46. RY*( 1) H 6 0.00207 0.62750 47. RY*( 2) H 6 0.00012 2.35381 48. RY*( 3) H 6 0.00007 2.39650 49. RY*( 4) H 6 0.00001 3.00089 50. RY*( 1) H 7 0.00207 0.62752 51. RY*( 2) H 7 0.00012 2.35382 52. RY*( 3) H 7 0.00007 2.39638 53. RY*( 4) H 7 0.00001 3.00092 54. RY*( 1) O 8 0.00172 1.04030 55. RY*( 2) O 8 0.00150 1.25364 56. RY*( 3) O 8 0.00021 1.51330 57. RY*( 4) O 8 0.00002 1.36466 58. RY*( 5) O 8 0.00000 3.69431 59. RY*( 6) O 8 0.00001 2.61850 60. RY*( 7) O 8 0.00000 2.03174 61. RY*( 8) O 8 0.00001 1.93598 62. RY*( 9) O 8 0.00000 2.04482 63. RY*( 10) O 8 0.00000 2.15973 64. RY*( 1) H 9 0.00140 0.79713 65. RY*( 2) H 9 0.00110 2.30830 66. RY*( 3) H 9 0.00073 2.38672 67. RY*( 4) H 9 0.00000 2.90079 68. BD*( 1) C 1 - H 2 0.00370 0.49856 69. BD*( 1) C 1 - H 3 0.00736 0.50583 70. BD*( 1) C 1 - H 4 0.00736 0.50581 71. BD*( 1) C 1 - C 5 0.01312 0.38232 72. BD*( 1) C 5 - H 6 0.02300 0.50425 73. BD*( 1) C 5 - H 7 0.02299 0.50425 74. BD*( 1) C 5 - O 8 0.01514 0.30565 75. BD*( 1) O 8 - H 9 0.00489 0.48078 ------------------------------- Total Lewis 25.87591 ( 99.5227%) Valence non-Lewis 0.09757 ( 0.3753%) Rydberg non-Lewis 0.02652 ( 0.1020%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029456740 0.003889352 -0.000012340 2 1 0.006407747 -0.015456813 -0.000007077 3 1 0.007055910 0.007724490 0.012574055 4 1 0.007072004 0.007736493 -0.012560968 5 6 0.014097651 0.021134220 0.000055144 6 1 -0.006552142 -0.013124250 0.015143737 7 1 -0.006551248 -0.013076082 -0.015186730 8 8 0.012521654 0.004476572 0.000002764 9 1 -0.004594836 -0.003303981 -0.000008584 ------------------------------------------------------------------- Cartesian Forces: Max 0.029456740 RMS 0.011289647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020742579 RMS 0.007742498 Search for a local minimum. Step number 1 out of a maximum of 43 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 0.01295 0.05139 0.05720 0.05720 Eigenvalues --- 0.05816 0.11239 0.13704 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22071 0.28519 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40989 Eigenvalues --- 0.55473 RFO step: Lambda=-5.82375684D-03 EMin= 2.36824120D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02862071 RMS(Int)= 0.00039286 Iteration 2 RMS(Cart)= 0.00027676 RMS(Int)= 0.00014908 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01671 0.00000 0.04419 0.04419 2.06620 R2 2.02201 0.01626 0.00000 0.04300 0.04300 2.06501 R3 2.02201 0.01626 0.00000 0.04300 0.04300 2.06501 R4 2.91018 -0.00892 0.00000 -0.03066 -0.03066 2.87952 R5 2.02201 0.02074 0.00000 0.05486 0.05486 2.07686 R6 2.02201 0.02074 0.00000 0.05485 0.05485 2.07686 R7 2.70231 -0.00154 0.00000 -0.00370 -0.00370 2.69861 R8 1.81414 0.00459 0.00000 0.00819 0.00819 1.82233 A1 1.91063 -0.00121 0.00000 -0.00701 -0.00704 1.90359 A2 1.91063 -0.00122 0.00000 -0.00701 -0.00704 1.90360 A3 1.91063 0.00058 0.00000 0.00383 0.00380 1.91444 A4 1.91063 -0.00200 0.00000 -0.01266 -0.01272 1.89791 A5 1.91063 0.00190 0.00000 0.01132 0.01127 1.92191 A6 1.91063 0.00193 0.00000 0.01153 0.01148 1.92212 A7 1.91063 0.00149 0.00000 0.00042 0.00063 1.91127 A8 1.91063 0.00149 0.00000 0.00039 0.00060 1.91123 A9 1.91063 -0.00978 0.00000 -0.03990 -0.03974 1.87089 A10 1.91063 -0.00254 0.00000 -0.02102 -0.02134 1.88929 A11 1.91063 0.00467 0.00000 0.03007 0.02991 1.94055 A12 1.91063 0.00467 0.00000 0.03003 0.02987 1.94050 A13 1.91114 -0.00600 0.00000 -0.03617 -0.03617 1.87496 D1 1.04526 -0.00064 0.00000 -0.01206 -0.01209 1.03317 D2 -1.04914 0.00065 0.00000 0.01319 0.01322 -1.03592 D3 3.13965 0.00000 0.00000 0.00060 0.00060 3.14025 D4 -1.04914 -0.00069 0.00000 -0.01275 -0.01277 -1.06191 D5 3.13965 0.00060 0.00000 0.01250 0.01254 -3.13100 D6 1.04526 -0.00004 0.00000 -0.00009 -0.00008 1.04518 D7 3.13965 -0.00059 0.00000 -0.01123 -0.01127 3.12838 D8 1.04526 0.00070 0.00000 0.01401 0.01403 1.05929 D9 -1.04914 0.00006 0.00000 0.00143 0.00142 -1.04772 D10 3.14158 0.00000 0.00000 -0.00009 -0.00009 3.14149 D11 -1.04722 -0.00131 0.00000 -0.00558 -0.00606 -1.05327 D12 1.04718 0.00131 0.00000 0.00548 0.00595 1.05313 Item Value Threshold Converged? Maximum Force 0.020743 0.000450 NO RMS Force 0.007742 0.000300 NO Maximum Displacement 0.069461 0.001800 NO RMS Displacement 0.028567 0.001200 NO Predicted change in Energy=-2.970016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.807543 0.386449 -0.000021 2 1 0 -1.430387 -0.639826 -0.000397 3 1 0 -1.436032 0.902986 0.888395 4 1 0 -1.435951 0.903672 -0.888004 5 6 0 -3.331265 0.373439 0.000088 6 1 0 -3.693657 -0.160483 0.889730 7 1 0 -3.693771 -0.157434 -0.891328 8 8 0 -3.765046 1.734005 0.002408 9 1 0 -4.729372 1.729696 0.002387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093383 0.000000 3 H 1.092756 1.780521 0.000000 4 H 1.092756 1.780524 1.776400 0.000000 5 C 1.523778 2.154077 2.159032 2.159183 0.000000 6 H 2.155972 2.478808 2.495563 3.064311 1.099029 7 H 2.155944 2.479792 3.064195 2.494736 1.099026 8 O 2.376495 3.329522 2.626760 2.628112 1.428044 9 H 3.215805 4.061767 3.509209 3.510233 1.947855 6 7 8 9 6 H 0.000000 7 H 1.781061 0.000000 8 O 2.093209 2.093176 0.000000 9 H 2.330850 2.330763 0.964336 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221236 -0.226539 0.000008 2 1 0 2.065294 0.468481 -0.001355 3 1 0 1.279996 -0.861245 -0.887579 4 1 0 1.281342 -0.859403 0.888820 5 6 0 -0.087058 0.554655 0.000005 6 1 0 -0.130788 1.197278 -0.890494 7 1 0 -0.130801 1.197186 0.890567 8 8 0 -1.148904 -0.400223 -0.000015 9 1 0 -1.978874 0.090790 0.000080 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6936814 9.3895198 8.1495221 Standard basis: 6-31G(d,p) (6D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 75 symmetry adapted basis functions of A symmetry. 75 basis functions, 126 primitive gaussians, 75 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6485949209 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 75 RedAO= T EigKep= 5.74D-03 NBF= 75 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 75 Initial guess from the checkpoint file: "H:\Labs\Term 2\Intro Mol Modelling 2\1styearlab\EWill_EtOH_optfreq_popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000098 0.000010 0.001560 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4995761. 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) = -155.046089099 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004472674 -0.001847967 0.000002567 2 1 0.001978892 -0.000224493 -0.000005709 3 1 0.000809518 0.000170569 0.000108446 4 1 0.000805072 0.000179855 -0.000102078 5 6 0.005859508 0.006005653 0.000000267 6 1 -0.001610146 -0.001237801 0.000441511 7 1 -0.001614625 -0.001247864 -0.000439433 8 8 -0.000318520 -0.002808753 -0.000005962 9 1 -0.001437025 0.001010801 0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.006005653 RMS 0.002098759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002384731 RMS 0.001040429 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.94D-03 DEPred=-2.97D-03 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 5.0454D-01 4.1779D-01 Trust test= 9.90D-01 RLast= 1.39D-01 DXMaxT set to 4.18D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01295 0.05334 0.05601 0.05642 Eigenvalues --- 0.05807 0.11068 0.13541 0.15575 0.16000 Eigenvalues --- 0.16000 0.16414 0.23090 0.28327 0.35522 Eigenvalues --- 0.37230 0.37230 0.37230 0.37428 0.41090 Eigenvalues --- 0.55346 RFO step: Lambda=-2.23524836D-04 EMin= 2.36824120D-03 Quartic linear search produced a step of 0.02710. Iteration 1 RMS(Cart)= 0.00752532 RMS(Int)= 0.00005325 Iteration 2 RMS(Cart)= 0.00005706 RMS(Int)= 0.00003340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06620 0.00089 0.00120 0.00301 0.00420 2.07040 R2 2.06501 0.00044 0.00117 0.00175 0.00292 2.06793 R3 2.06501 0.00044 0.00117 0.00175 0.00291 2.06792 R4 2.87952 -0.00089 -0.00083 -0.00360 -0.00443 2.87509 R5 2.07686 0.00149 0.00149 0.00478 0.00627 2.08313 R6 2.07686 0.00149 0.00149 0.00479 0.00627 2.08313 R7 2.69861 -0.00118 -0.00010 -0.00300 -0.00310 2.69551 R8 1.82233 0.00143 0.00022 0.00275 0.00297 1.82530 A1 1.90359 -0.00127 -0.00019 -0.00669 -0.00693 1.89666 A2 1.90360 -0.00127 -0.00019 -0.00669 -0.00693 1.89666 A3 1.91444 0.00238 0.00010 0.01688 0.01693 1.93137 A4 1.89791 -0.00075 -0.00034 -0.00800 -0.00835 1.88956 A5 1.92191 0.00042 0.00031 0.00208 0.00236 1.92426 A6 1.92212 0.00041 0.00031 0.00203 0.00231 1.92443 A7 1.91127 0.00035 0.00002 0.00523 0.00524 1.91651 A8 1.91123 0.00035 0.00002 0.00529 0.00529 1.91652 A9 1.87089 0.00229 -0.00108 0.01347 0.01234 1.88323 A10 1.88929 -0.00093 -0.00058 -0.01610 -0.01670 1.87259 A11 1.94055 -0.00100 0.00081 -0.00364 -0.00291 1.93763 A12 1.94050 -0.00100 0.00081 -0.00362 -0.00289 1.93761 A13 1.87496 0.00185 -0.00098 0.01141 0.01042 1.88539 D1 1.03317 -0.00036 -0.00033 -0.00516 -0.00551 1.02766 D2 -1.03592 0.00036 0.00036 0.00816 0.00855 -1.02737 D3 3.14025 0.00000 0.00002 0.00148 0.00149 -3.14144 D4 -1.06191 -0.00056 -0.00035 -0.00883 -0.00921 -1.07112 D5 -3.13100 0.00016 0.00034 0.00449 0.00484 -3.12615 D6 1.04518 -0.00020 0.00000 -0.00220 -0.00221 1.04297 D7 3.12838 -0.00016 -0.00031 -0.00151 -0.00183 3.12655 D8 1.05929 0.00056 0.00038 0.01181 0.01223 1.07152 D9 -1.04772 0.00020 0.00004 0.00512 0.00517 -1.04254 D10 3.14149 0.00000 0.00000 -0.00004 -0.00004 3.14145 D11 -1.05327 0.00127 -0.00016 0.01262 0.01241 -1.04086 D12 1.05313 -0.00127 0.00016 -0.01277 -0.01256 1.04057 Item Value Threshold Converged? Maximum Force 0.002385 0.000450 NO RMS Force 0.001040 0.000300 NO Maximum Displacement 0.024482 0.001800 NO RMS Displacement 0.007504 0.001200 NO Predicted change in Energy=-1.136222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.807227 0.383045 -0.000016 2 1 0 -1.417431 -0.640876 -0.001387 3 1 0 -1.429918 0.900335 0.887419 4 1 0 -1.430064 0.902659 -0.886151 5 6 0 -3.328654 0.378214 0.000248 6 1 0 -3.700340 -0.160110 0.887503 7 1 0 -3.700671 -0.158104 -0.888083 8 8 0 -3.771405 1.734163 0.001843 9 1 0 -4.737313 1.733178 0.001882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095608 0.000000 3 H 1.094300 1.779175 0.000000 4 H 1.094297 1.779176 1.773571 0.000000 5 C 1.521434 2.165945 2.159833 2.159951 0.000000 6 H 2.160228 2.496585 2.505865 3.070746 1.102345 7 H 2.160239 2.496494 3.070670 2.506167 1.102346 8 O 2.384012 3.343951 2.638574 2.638524 1.426404 9 H 3.226184 4.081391 3.523728 3.523671 1.954546 6 7 8 9 6 H 0.000000 7 H 1.775588 0.000000 8 O 2.092299 2.092282 0.000000 9 H 2.333276 2.333155 0.965908 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224649 -0.222573 0.000013 2 1 0 2.077581 0.465078 0.000182 3 1 0 1.289001 -0.860316 -0.886911 4 1 0 1.288953 -0.860702 0.886660 5 6 0 -0.086746 0.548793 0.000000 6 1 0 -0.136887 1.200316 -0.887789 7 1 0 -0.136932 1.200299 0.887799 8 8 0 -1.152835 -0.398879 -0.000016 9 1 0 -1.986451 0.089040 0.000107 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9834083 9.3274966 8.1145844 Standard basis: 6-31G(d,p) (6D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 75 symmetry adapted basis functions of A symmetry. 75 basis functions, 126 primitive gaussians, 75 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.5689685524 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 75 RedAO= T EigKep= 5.78D-03 NBF= 75 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 75 Initial guess from the checkpoint file: "H:\Labs\Term 2\Intro Mol Modelling 2\1styearlab\EWill_EtOH_optfreq_popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000171 0.000037 -0.000381 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4995761. 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) = -155.046199562 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001073753 0.000082076 0.000014590 2 1 -0.000268124 0.000677433 0.000001800 3 1 0.000107738 -0.000169880 -0.000311729 4 1 0.000094402 -0.000171003 0.000306554 5 6 0.000215703 0.000914628 -0.000012432 6 1 0.000019497 -0.000108176 -0.000299017 7 1 0.000019044 -0.000109202 0.000298765 8 8 0.000371052 -0.000901756 0.000000780 9 1 0.000514441 -0.000214121 0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001073753 RMS 0.000399448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001335527 RMS 0.000397064 Search for a local minimum. Step number 3 out of a maximum of 43 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= -1.10D-04 DEPred=-1.14D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 7.0264D-01 1.3204D-01 Trust test= 9.72D-01 RLast= 4.40D-02 DXMaxT set to 4.18D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01295 0.05209 0.05403 0.05516 Eigenvalues --- 0.05623 0.10878 0.13615 0.14522 0.16000 Eigenvalues --- 0.16013 0.16902 0.24476 0.28485 0.35949 Eigenvalues --- 0.37230 0.37230 0.37364 0.37777 0.42444 Eigenvalues --- 0.56275 RFO step: Lambda=-1.66467301D-05 EMin= 2.36842257D-03 Quartic linear search produced a step of -0.02373. Iteration 1 RMS(Cart)= 0.00193073 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07040 -0.00073 -0.00010 -0.00145 -0.00155 2.06885 R2 2.06793 -0.00030 -0.00007 -0.00044 -0.00051 2.06742 R3 2.06792 -0.00030 -0.00007 -0.00044 -0.00051 2.06741 R4 2.87509 -0.00114 0.00011 -0.00440 -0.00429 2.87080 R5 2.08313 -0.00019 -0.00015 0.00018 0.00003 2.08316 R6 2.08313 -0.00019 -0.00015 0.00018 0.00003 2.08316 R7 2.69551 -0.00134 0.00007 -0.00351 -0.00344 2.69207 R8 1.82530 -0.00051 -0.00007 -0.00060 -0.00067 1.82463 A1 1.89666 -0.00011 0.00016 -0.00155 -0.00139 1.89527 A2 1.89666 -0.00010 0.00016 -0.00155 -0.00139 1.89527 A3 1.93137 -0.00013 -0.00040 0.00071 0.00031 1.93168 A4 1.88956 -0.00023 0.00020 -0.00184 -0.00165 1.88792 A5 1.92426 0.00029 -0.00006 0.00214 0.00208 1.92634 A6 1.92443 0.00026 -0.00005 0.00195 0.00190 1.92633 A7 1.91651 0.00017 -0.00012 0.00106 0.00094 1.91745 A8 1.91652 0.00017 -0.00013 0.00110 0.00097 1.91750 A9 1.88323 -0.00064 -0.00029 -0.00140 -0.00169 1.88154 A10 1.87259 -0.00022 0.00040 -0.00357 -0.00317 1.86942 A11 1.93763 0.00027 0.00007 0.00142 0.00149 1.93912 A12 1.93761 0.00027 0.00007 0.00146 0.00153 1.93914 A13 1.88539 -0.00039 -0.00025 -0.00139 -0.00163 1.88375 D1 1.02766 -0.00003 0.00013 -0.00166 -0.00153 1.02613 D2 -1.02737 0.00004 -0.00020 0.00140 0.00120 -1.02617 D3 -3.14144 0.00000 -0.00004 -0.00016 -0.00020 3.14155 D4 -1.07112 -0.00001 0.00022 -0.00157 -0.00135 -1.07247 D5 -3.12615 0.00006 -0.00011 0.00149 0.00138 -3.12477 D6 1.04297 0.00003 0.00005 -0.00007 -0.00002 1.04295 D7 3.12655 -0.00007 0.00004 -0.00187 -0.00183 3.12473 D8 1.07152 0.00000 -0.00029 0.00119 0.00090 1.07242 D9 -1.04254 -0.00003 -0.00012 -0.00037 -0.00050 -1.04304 D10 3.14145 0.00000 0.00000 0.00006 0.00006 3.14151 D11 -1.04086 -0.00004 -0.00029 0.00132 0.00103 -1.03983 D12 1.04057 0.00004 0.00030 -0.00128 -0.00098 1.03959 Item Value Threshold Converged? Maximum Force 0.001336 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.005398 0.001800 NO RMS Displacement 0.001931 0.001200 NO Predicted change in Energy=-8.393102D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809304 0.383953 0.000018 2 1 0 -1.419069 -0.638922 -0.001234 3 1 0 -1.430210 0.900806 0.886614 4 1 0 -1.430452 0.902886 -0.885460 5 6 0 -3.328458 0.378510 0.000206 6 1 0 -3.700946 -0.161064 0.886383 7 1 0 -3.701224 -0.158932 -0.887151 8 8 0 -3.768904 1.733294 0.001918 9 1 0 -4.734456 1.731973 0.001963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094787 0.000000 3 H 1.094030 1.777403 0.000000 4 H 1.094025 1.777402 1.772075 0.000000 5 C 1.519163 2.163547 2.159134 2.159120 0.000000 6 H 2.158934 2.494630 2.506753 3.070271 1.102360 7 H 2.158971 2.494689 3.070308 2.506764 1.102361 8 O 2.379234 3.339034 2.635378 2.635408 1.424583 9 H 3.220819 4.075899 3.520155 3.520135 1.951589 6 7 8 9 6 H 0.000000 7 H 1.773536 0.000000 8 O 2.091767 2.091780 0.000000 9 H 2.331080 2.331012 0.965553 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222129 -0.222146 0.000007 2 1 0 2.074908 0.464387 -0.000037 3 1 0 1.288235 -0.860517 -0.886003 4 1 0 1.288254 -0.860430 0.886072 5 6 0 -0.087000 0.548593 -0.000004 6 1 0 -0.137222 1.201493 -0.886794 7 1 0 -0.137259 1.201554 0.886741 8 8 0 -1.150505 -0.399243 -0.000008 9 1 0 -1.983647 0.088780 0.000062 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9884723 9.3604925 8.1381568 Standard basis: 6-31G(d,p) (6D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 75 symmetry adapted basis functions of A symmetry. 75 basis functions, 126 primitive gaussians, 75 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6545338113 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 75 RedAO= T EigKep= 5.76D-03 NBF= 75 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 75 Initial guess from the checkpoint file: "H:\Labs\Term 2\Intro Mol Modelling 2\1styearlab\EWill_EtOH_optfreq_popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 -0.000002 -0.000139 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4995761. 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) = -155.046207873 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171482 -0.000106219 -0.000002312 2 1 -0.000049787 0.000117193 -0.000000036 3 1 -0.000027495 -0.000042266 -0.000067865 4 1 -0.000024111 -0.000041041 0.000065967 5 6 -0.000150691 0.000137569 0.000006256 6 1 0.000074324 0.000004299 -0.000071369 7 1 0.000078494 0.000006045 0.000071126 8 8 -0.000189743 -0.000167284 -0.000002317 9 1 0.000117528 0.000091705 0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189743 RMS 0.000090360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167195 RMS 0.000060485 Search for a local minimum. Step number 4 out of a maximum of 43 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= -8.31D-06 DEPred=-8.39D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 9.17D-03 DXNew= 7.0264D-01 2.7522D-02 Trust test= 9.90D-01 RLast= 9.17D-03 DXMaxT set to 4.18D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.01295 0.05161 0.05210 0.05506 Eigenvalues --- 0.05592 0.11405 0.13610 0.14474 0.16000 Eigenvalues --- 0.16038 0.17005 0.24431 0.30836 0.35675 Eigenvalues --- 0.37026 0.37230 0.37230 0.37385 0.40507 Eigenvalues --- 0.55664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.42071605D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98914 0.01086 Iteration 1 RMS(Cart)= 0.00039381 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06885 -0.00013 0.00002 -0.00040 -0.00038 2.06847 R2 2.06742 -0.00008 0.00001 -0.00024 -0.00024 2.06718 R3 2.06741 -0.00008 0.00001 -0.00023 -0.00023 2.06718 R4 2.87080 0.00007 0.00005 0.00009 0.00014 2.87094 R5 2.08316 -0.00008 0.00000 -0.00023 -0.00023 2.08293 R6 2.08316 -0.00009 0.00000 -0.00024 -0.00024 2.08292 R7 2.69207 -0.00005 0.00004 -0.00023 -0.00020 2.69188 R8 1.82463 -0.00012 0.00001 -0.00024 -0.00024 1.82439 A1 1.89527 0.00000 0.00002 -0.00004 -0.00002 1.89525 A2 1.89527 0.00000 0.00002 -0.00004 -0.00002 1.89525 A3 1.93168 -0.00001 0.00000 -0.00014 -0.00014 1.93154 A4 1.88792 0.00000 0.00002 -0.00001 0.00001 1.88792 A5 1.92634 0.00000 -0.00002 0.00010 0.00008 1.92642 A6 1.92633 0.00001 -0.00002 0.00012 0.00010 1.92643 A7 1.91745 -0.00007 -0.00001 -0.00050 -0.00051 1.91693 A8 1.91750 -0.00007 -0.00001 -0.00056 -0.00057 1.91693 A9 1.88154 0.00010 0.00002 0.00040 0.00042 1.88196 A10 1.86942 0.00002 0.00003 -0.00019 -0.00016 1.86926 A11 1.93912 0.00001 -0.00002 0.00042 0.00041 1.93953 A12 1.93914 0.00001 -0.00002 0.00040 0.00038 1.93952 A13 1.88375 0.00017 0.00002 0.00091 0.00092 1.88468 D1 1.02613 -0.00003 0.00002 -0.00041 -0.00040 1.02573 D2 -1.02617 0.00003 -0.00001 0.00045 0.00044 -1.02573 D3 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14159 D4 -1.07247 -0.00003 0.00001 -0.00034 -0.00033 -1.07280 D5 -3.12477 0.00003 -0.00001 0.00052 0.00051 -3.12426 D6 1.04295 0.00000 0.00000 0.00012 0.00012 1.04307 D7 3.12473 -0.00003 0.00002 -0.00047 -0.00045 3.12428 D8 1.07242 0.00003 -0.00001 0.00040 0.00039 1.07281 D9 -1.04304 0.00000 0.00001 -0.00001 0.00000 -1.04304 D10 3.14151 0.00000 0.00000 -0.00001 -0.00001 3.14150 D11 -1.03983 -0.00002 -0.00001 -0.00012 -0.00013 -1.03996 D12 1.03959 0.00002 0.00001 0.00018 0.00019 1.03979 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001025 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-2.664771D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.094 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.094 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.5192 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.1024 -DE/DX = -0.0001 ! ! R6 R(5,7) 1.1024 -DE/DX = -0.0001 ! ! R7 R(5,8) 1.4246 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9656 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 108.5911 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5913 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.677 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1696 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.3713 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.3705 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.8618 -DE/DX = -0.0001 ! ! A8 A(1,5,7) 109.8646 -DE/DX = -0.0001 ! ! A9 A(1,5,8) 107.8043 -DE/DX = 0.0001 ! ! A10 A(6,5,7) 107.1097 -DE/DX = 0.0 ! ! A11 A(6,5,8) 111.1034 -DE/DX = 0.0 ! ! A12 A(7,5,8) 111.1044 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.9312 -DE/DX = 0.0002 ! ! D1 D(2,1,5,6) 58.7929 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -58.7954 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -180.0026 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -61.448 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -179.0363 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) 59.7564 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 179.0336 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 61.4453 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) -59.762 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) 179.9952 -DE/DX = 0.0 ! ! D11 D(6,5,8,9) -59.5779 -DE/DX = 0.0 ! ! D12 D(7,5,8,9) 59.5644 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809304 0.383953 0.000018 2 1 0 -1.419069 -0.638922 -0.001234 3 1 0 -1.430210 0.900806 0.886614 4 1 0 -1.430452 0.902886 -0.885460 5 6 0 -3.328458 0.378510 0.000206 6 1 0 -3.700946 -0.161064 0.886383 7 1 0 -3.701224 -0.158932 -0.887151 8 8 0 -3.768904 1.733294 0.001918 9 1 0 -4.734456 1.731973 0.001963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094787 0.000000 3 H 1.094030 1.777403 0.000000 4 H 1.094025 1.777402 1.772075 0.000000 5 C 1.519163 2.163547 2.159134 2.159120 0.000000 6 H 2.158934 2.494630 2.506753 3.070271 1.102360 7 H 2.158971 2.494689 3.070308 2.506764 1.102361 8 O 2.379234 3.339034 2.635378 2.635408 1.424583 9 H 3.220819 4.075899 3.520155 3.520135 1.951589 6 7 8 9 6 H 0.000000 7 H 1.773536 0.000000 8 O 2.091767 2.091780 0.000000 9 H 2.331080 2.331012 0.965553 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222129 -0.222146 0.000007 2 1 0 2.074908 0.464387 -0.000037 3 1 0 1.288235 -0.860517 -0.886003 4 1 0 1.288254 -0.860430 0.886072 5 6 0 -0.087000 0.548593 -0.000004 6 1 0 -0.137222 1.201493 -0.886794 7 1 0 -0.137259 1.201554 0.886741 8 8 0 -1.150505 -0.399243 -0.000008 9 1 0 -1.983647 0.088780 0.000062 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9884723 9.3604925 8.1381568 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13720 -10.22854 -10.17186 -1.00883 -0.74331 Alpha occ. eigenvalues -- -0.60526 -0.50942 -0.45833 -0.39455 -0.37811 Alpha occ. eigenvalues -- -0.35975 -0.32489 -0.26185 Alpha virt. eigenvalues -- 0.07835 0.11938 0.15761 0.16254 0.17594 Alpha virt. eigenvalues -- 0.19914 0.21355 0.23935 0.52113 0.55305 Alpha virt. eigenvalues -- 0.55625 0.58034 0.66551 0.66557 0.77991 Alpha virt. eigenvalues -- 0.83446 0.85338 0.87564 0.88956 0.91604 Alpha virt. eigenvalues -- 0.97947 1.00929 1.01113 1.12357 1.33253 Alpha virt. eigenvalues -- 1.35767 1.37962 1.59275 1.61079 1.64515 Alpha virt. eigenvalues -- 1.67799 1.87135 1.94145 1.94212 2.03837 Alpha virt. eigenvalues -- 2.05042 2.06508 2.09172 2.11827 2.27249 Alpha virt. eigenvalues -- 2.29254 2.36169 2.41463 2.45491 2.58717 Alpha virt. eigenvalues -- 2.66588 2.69430 2.72143 2.74092 2.80333 Alpha virt. eigenvalues -- 2.89767 2.90475 2.97217 3.18034 3.28468 Alpha virt. eigenvalues -- 3.37603 3.43168 3.47431 3.52909 3.88344 Alpha virt. eigenvalues -- 4.33109 4.58701 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13720 -10.22854 -10.17186 -1.00883 -0.74331 1 1 C 1S 0.00001 0.00189 0.99293 -0.01621 -0.15719 2 2S 0.00009 -0.00021 0.04988 0.02899 0.30317 3 2PX -0.00010 0.00009 0.00004 -0.02291 -0.04629 4 2PY -0.00003 -0.00006 0.00002 0.00523 0.03467 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00051 0.00488 -0.01693 0.02735 0.24785 7 3PX 0.00024 -0.00214 0.00109 -0.00692 -0.00227 8 3PY 0.00037 0.00129 -0.00046 0.00356 0.00872 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00006 -0.00036 -0.00905 0.00431 -0.00233 11 4YY 0.00002 -0.00024 -0.00897 -0.00077 -0.00607 12 4ZZ 0.00003 -0.00020 -0.00893 -0.00143 -0.00943 13 4XY -0.00002 0.00010 0.00014 -0.00223 -0.00554 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00004 -0.00015 -0.00017 0.00423 0.09697 17 2S -0.00040 0.00001 0.00250 -0.00350 0.02324 18 3PX 0.00003 -0.00003 0.00015 -0.00008 -0.00817 19 3PY 0.00000 -0.00003 0.00018 -0.00037 -0.00546 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00005 -0.00017 -0.00010 0.00660 0.09289 22 2S 0.00000 0.00017 0.00267 0.00248 0.02276 23 3PX -0.00005 -0.00003 -0.00005 -0.00074 -0.00112 24 3PY -0.00002 0.00004 -0.00010 0.00050 0.00586 25 3PZ 0.00000 0.00005 -0.00016 0.00078 0.00752 26 4 H 1S 0.00005 -0.00017 -0.00010 0.00660 0.09290 27 2S 0.00000 0.00017 0.00267 0.00248 0.02276 28 3PX -0.00005 -0.00003 -0.00005 -0.00074 -0.00112 29 3PY -0.00002 0.00004 -0.00010 0.00050 0.00586 30 3PZ 0.00000 -0.00005 0.00016 -0.00078 -0.00752 31 5 C 1S 0.00001 0.99305 -0.00215 -0.07533 -0.12389 32 2S 0.00022 0.04904 -0.00031 0.14503 0.24695 33 2PX -0.00020 -0.00042 -0.00010 -0.07741 0.10561 34 2PY -0.00027 -0.00032 0.00010 -0.06613 -0.01686 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00169 -0.01663 0.00437 0.04269 0.19943 37 3PX 0.00023 -0.00136 0.00195 -0.00312 0.02463 38 3PY 0.00079 0.00073 -0.00100 0.01172 0.00149 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00016 -0.00881 -0.00034 0.00877 -0.00304 41 4YY 0.00020 -0.00873 -0.00027 0.00056 -0.00423 42 4ZZ 0.00008 -0.00871 -0.00013 -0.01138 -0.00747 43 4XY 0.00016 0.00015 0.00011 0.01509 -0.01037 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 6 H 1S 0.00002 -0.00007 -0.00014 0.02694 0.07562 47 2S -0.00002 0.00265 0.00006 0.00245 0.01818 48 3PX 0.00003 0.00005 0.00002 -0.00051 0.00163 49 3PY 0.00003 0.00005 -0.00004 -0.00349 -0.00435 50 3PZ -0.00005 -0.00014 0.00003 0.00331 0.00587 51 7 H 1S 0.00002 -0.00007 -0.00014 0.02694 0.07562 52 2S -0.00002 0.00265 0.00006 0.00245 0.01818 53 3PX 0.00003 0.00005 0.00002 -0.00051 0.00163 54 3PY 0.00003 0.00005 -0.00004 -0.00349 -0.00435 55 3PZ 0.00005 0.00014 -0.00003 -0.00331 -0.00587 56 8 O 1S 0.99281 -0.00013 -0.00002 -0.20248 0.05239 57 2S 0.02607 -0.00027 -0.00012 0.44595 -0.11844 58 2PX -0.00032 -0.00007 -0.00009 -0.00513 0.12135 59 2PY 0.00105 -0.00009 0.00001 0.11046 -0.00222 60 2PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 61 3S 0.01116 0.00262 0.00008 0.42852 -0.14131 62 3PX 0.00028 0.00039 0.00044 0.01445 0.04720 63 3PY 0.00013 0.00002 -0.00010 0.05000 0.00065 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XX -0.00783 -0.00057 0.00004 0.00363 0.00358 66 4YY -0.00793 -0.00054 -0.00007 0.00416 0.00295 67 4ZZ -0.00791 -0.00006 -0.00015 -0.01022 0.00140 68 4XY -0.00014 -0.00035 0.00002 0.00561 0.00842 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00026 0.00005 0.00011 0.14169 -0.08712 72 2S -0.00121 0.00027 0.00031 0.01648 -0.02658 73 3PX -0.00024 0.00016 0.00004 0.02070 -0.00806 74 3PY 0.00008 0.00006 0.00001 -0.00972 0.00613 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.60526 -0.50942 -0.45833 -0.39455 -0.37811 1 1 C 1S 0.11861 0.00830 0.00000 -0.00342 0.00583 2 2S -0.23641 -0.01268 0.00000 0.00214 -0.01448 3 2PX -0.10919 -0.09230 -0.00001 0.15491 0.32664 4 2PY 0.07314 -0.09843 -0.00001 -0.29404 0.25575 5 2PZ 0.00000 -0.00001 0.24140 -0.00002 0.00001 6 3S -0.22891 -0.03509 0.00000 0.04352 -0.02017 7 3PX -0.03230 -0.03214 0.00000 0.07372 0.13397 8 3PY 0.02175 -0.04573 0.00000 -0.10979 0.10810 9 3PZ 0.00000 0.00000 0.10194 -0.00001 0.00001 10 4XX 0.01199 0.00277 0.00000 -0.01029 0.01073 11 4YY 0.00590 -0.00504 0.00000 -0.00037 0.00187 12 4ZZ 0.00106 0.00251 0.00000 0.01321 -0.01131 13 4XY -0.00901 -0.00007 0.00000 0.00317 0.01914 14 4XZ 0.00000 0.00000 -0.00684 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00504 0.00000 0.00000 16 2 H 1S -0.11055 -0.07723 -0.00001 -0.03963 0.27989 17 2S -0.05093 -0.04918 -0.00001 -0.04893 0.26872 18 3PX 0.00564 0.00313 0.00000 0.00501 -0.00538 19 3PY 0.00679 0.00085 0.00000 -0.00461 -0.00437 20 3PZ 0.00000 0.00000 0.00439 0.00000 0.00000 21 3 H 1S -0.11367 0.02049 -0.11208 0.11941 -0.09398 22 2S -0.05011 0.01653 -0.08368 0.09584 -0.08240 23 3PX -0.00118 -0.00280 0.00148 0.00272 0.00615 24 3PY -0.00462 -0.00064 -0.00458 -0.00157 0.00210 25 3PZ -0.00773 0.00106 -0.00109 0.00530 -0.00399 26 4 H 1S -0.11367 0.02047 0.11210 0.11937 -0.09395 27 2S -0.05011 0.01652 0.08370 0.09582 -0.08238 28 3PX -0.00118 -0.00280 -0.00148 0.00272 0.00615 29 3PY -0.00462 -0.00065 0.00458 -0.00157 0.00210 30 3PZ 0.00773 -0.00106 -0.00109 -0.00530 0.00399 31 5 C 1S -0.12984 0.01662 0.00000 0.00496 0.01708 32 2S 0.27125 -0.03160 0.00000 -0.01436 -0.03684 33 2PX -0.07481 -0.08224 -0.00001 -0.32944 -0.17028 34 2PY 0.09162 -0.28845 -0.00001 0.06284 -0.01950 35 2PZ 0.00000 -0.00002 0.36290 0.00000 0.00001 36 3S 0.25183 -0.02792 0.00001 -0.01023 -0.05231 37 3PX -0.02061 -0.01289 -0.00001 -0.17329 -0.05599 38 3PY 0.04082 -0.11001 -0.00001 0.04088 0.00725 39 3PZ 0.00000 -0.00001 0.14206 0.00000 0.00000 40 4XX -0.01575 0.00069 0.00000 0.00282 0.01080 41 4YY -0.00501 0.01535 0.00000 0.00083 -0.00166 42 4ZZ -0.00166 -0.01293 0.00000 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0.00024 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00035 51 7 H 1S -0.00064 -0.01102 0.00000 0.00000 0.00009 52 2S -0.01102 -0.03999 0.00000 0.00000 0.00021 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00009 0.00021 0.00000 0.00000 0.00001 56 8 O 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 57 2S -0.00002 0.00027 0.00000 0.00000 0.00000 58 2PX -0.00002 -0.00047 0.00000 0.00000 0.00000 59 2PY -0.00013 -0.00383 0.00000 0.00001 0.00000 60 2PZ -0.00012 -0.00363 0.00000 0.00000 0.00000 61 3S -0.00001 0.00747 0.00001 -0.00002 0.00001 62 3PX -0.00031 -0.00102 0.00002 0.00006 0.00001 63 3PY -0.00313 -0.01445 0.00005 0.00012 -0.00005 64 3PZ -0.00324 -0.01619 0.00006 -0.00001 0.00000 65 4XX -0.00001 -0.00027 0.00000 0.00000 0.00000 66 4YY 0.00000 -0.00046 0.00000 0.00000 0.00000 67 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 68 4XY 0.00003 0.00005 0.00000 0.00000 0.00000 69 4XZ 0.00002 0.00009 0.00000 0.00000 0.00000 70 4YZ 0.00001 -0.00007 0.00000 0.00000 0.00000 71 9 H 1S -0.00002 -0.00096 0.00000 0.00000 0.00000 72 2S -0.00037 -0.00288 -0.00003 0.00000 -0.00001 73 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 74 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 75 3PZ 0.00000 -0.00008 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.22434 52 2S 0.13212 0.20806 53 3PX 0.00000 0.00000 0.00010 54 3PY 0.00000 0.00000 0.00000 0.00024 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00035 56 8 O 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 57 2S -0.00002 0.00027 0.00000 0.00000 0.00000 58 2PX -0.00002 -0.00047 0.00000 0.00000 0.00000 59 2PY -0.00013 -0.00383 0.00000 0.00001 0.00000 60 2PZ -0.00012 -0.00363 0.00000 0.00000 0.00000 61 3S -0.00001 0.00747 0.00001 -0.00002 0.00001 62 3PX -0.00031 -0.00102 0.00002 0.00006 0.00001 63 3PY -0.00313 -0.01444 0.00005 0.00012 -0.00005 64 3PZ -0.00324 -0.01619 0.00006 -0.00001 0.00000 65 4XX -0.00001 -0.00027 0.00000 0.00000 0.00000 66 4YY 0.00000 -0.00046 0.00000 0.00000 0.00000 67 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 68 4XY 0.00003 0.00005 0.00000 0.00000 0.00000 69 4XZ 0.00002 0.00009 0.00000 0.00000 0.00000 70 4YZ 0.00001 -0.00007 0.00000 0.00000 0.00000 71 9 H 1S -0.00002 -0.00096 0.00000 0.00000 0.00000 72 2S -0.00037 -0.00288 -0.00003 0.00000 -0.00001 73 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 74 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 75 3PZ 0.00000 -0.00008 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 O 1S 2.07572 57 2S -0.04103 0.49765 58 2PX 0.00000 0.00000 0.52650 59 2PY 0.00000 0.00000 0.00000 0.64984 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.83695 61 3S -0.04049 0.43412 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.13001 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.20831 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.31184 65 4XX -0.00053 0.00019 0.00000 0.00000 0.00000 66 4YY -0.00035 -0.00591 0.00000 0.00000 0.00000 67 4ZZ -0.00037 -0.00564 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S -0.00129 0.02183 0.06693 0.02482 0.00000 72 2S 0.00064 -0.00865 0.02218 0.00764 0.00000 73 3PX -0.00039 0.00504 0.00262 0.00334 0.00000 74 3PY -0.00018 0.00220 0.00330 0.00008 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00389 61 62 63 64 65 61 3S 0.75864 62 3PX 0.00000 0.12921 63 3PY 0.00000 0.00000 0.26744 64 3PZ 0.00000 0.00000 0.00000 0.46369 65 4XX -0.00194 0.00000 0.00000 0.00000 0.00068 66 4YY -0.02043 0.00000 0.00000 0.00000 0.00007 67 4ZZ -0.00739 0.00000 0.00000 0.00000 0.00002 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00289 0.06542 0.03200 0.00000 0.00208 72 2S -0.05610 0.03621 0.01641 0.00000 0.00160 73 3PX 0.00287 0.00009 0.00150 0.00000 0.00003 74 3PY 0.00229 0.00116 0.00132 0.00000 0.00005 75 3PZ 0.00000 0.00000 0.00000 0.00570 0.00000 66 67 68 69 70 66 4YY 0.00357 67 4ZZ 0.00006 0.00035 68 4XY 0.00000 0.00000 0.00154 69 4XZ 0.00000 0.00000 0.00000 0.00011 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00143 71 9 H 1S 0.00272 -0.00051 0.00399 0.00000 0.00000 72 2S 0.00278 -0.00013 0.00051 0.00000 0.00000 73 3PX 0.00025 -0.00006 0.00010 0.00000 0.00000 74 3PY 0.00005 -0.00002 -0.00004 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00005 0.00022 71 72 73 74 75 71 9 H 1S 0.21307 72 2S 0.07568 0.07517 73 3PX 0.00000 0.00000 0.00134 74 3PY 0.00000 0.00000 0.00000 0.00093 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00093 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.68782 3 2PX 0.69810 4 2PY 0.70591 5 2PZ 0.71814 6 3S 0.60887 7 3PX 0.25845 8 3PY 0.30605 9 3PZ 0.35086 10 4XX -0.00719 11 4YY -0.01268 12 4ZZ -0.00933 13 4XY 0.00911 14 4XZ 0.00186 15 4YZ 0.01028 16 2 H 1S 0.53016 17 2S 0.35904 18 3PX 0.00540 19 3PY 0.00413 20 3PZ 0.00238 21 3 H 1S 0.52890 22 2S 0.34114 23 3PX 0.00224 24 3PY 0.00405 25 3PZ 0.00554 26 4 H 1S 0.52890 27 2S 0.34114 28 3PX 0.00224 29 3PY 0.00405 30 3PZ 0.00554 31 5 C 1S 1.99197 32 2S 0.69676 33 2PX 0.63561 34 2PY 0.66341 35 2PZ 0.73245 36 3S 0.50682 37 3PX 0.18726 38 3PY 0.21817 39 3PZ 0.28490 40 4XX 0.00068 41 4YY -0.00732 42 4ZZ -0.01029 43 4XY 0.01777 44 4XZ 0.00715 45 4YZ 0.01868 46 6 H 1S 0.54229 47 2S 0.36745 48 3PX 0.00167 49 3PY 0.00388 50 3PZ 0.00564 51 7 H 1S 0.54229 52 2S 0.36745 53 3PX 0.00167 54 3PY 0.00388 55 3PZ 0.00563 56 8 O 1S 1.99253 57 2S 0.89584 58 2PX 0.80847 59 2PY 0.95010 60 2PZ 1.15779 61 3S 0.98334 62 3PX 0.39962 63 3PY 0.58189 64 3PZ 0.76475 65 4XX 0.00535 66 4YY -0.00609 67 4ZZ -0.01376 68 4XY 0.01104 69 4XZ 0.00117 70 4YZ 0.00308 71 9 H 1S 0.50056 72 2S 0.15632 73 3PX 0.01695 74 3PY 0.01136 75 3PZ 0.01079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.936238 0.368351 0.383150 0.383148 0.382073 -0.042065 2 H 0.368351 0.615918 -0.028733 -0.028733 -0.027998 -0.000222 3 H 0.383150 -0.028733 0.591053 -0.032684 -0.031627 -0.008098 4 H 0.383148 -0.028733 -0.032684 0.591058 -0.031629 0.006331 5 C 0.382073 -0.027998 -0.031627 -0.031629 4.681329 0.373331 6 H -0.042065 -0.000222 -0.008098 0.006331 0.373331 0.697342 7 H -0.042058 -0.000222 0.006330 -0.008098 0.373330 -0.062064 8 O -0.057634 0.003087 0.002549 0.002550 0.249123 -0.039208 9 H 0.006980 -0.000335 -0.000074 -0.000074 -0.023906 -0.004421 7 8 9 1 C -0.042058 -0.057634 0.006980 2 H -0.000222 0.003087 -0.000335 3 H 0.006330 0.002549 -0.000074 4 H -0.008098 0.002550 -0.000074 5 C 0.373330 0.249123 -0.023906 6 H -0.062064 -0.039208 -0.004421 7 H 0.697336 -0.039204 -0.004424 8 O -0.039204 8.134412 0.279442 9 H -0.004424 0.279442 0.442789 Mulliken charges: 1 1 C -0.318181 2 H 0.098886 3 H 0.118135 4 H 0.118132 5 C 0.055974 6 H 0.079074 7 H 0.079074 8 O -0.535117 9 H 0.304023 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016972 5 C 0.214122 8 O -0.231094 Electronic spatial extent (au): = 193.4175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2552 Y= 1.5090 Z= 0.0001 Tot= 1.5304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.6623 YY= -20.3676 ZZ= -19.9249 XY= -1.8942 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3227 YY= -1.3827 ZZ= -0.9400 XY= -1.8942 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.7325 YYY= -1.0363 ZZZ= 0.0001 XYY= -0.9043 XXY= 2.3583 XXZ= 0.0005 XZZ= -1.4166 YZZ= -0.5341 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.7409 YYYY= -57.0507 ZZZZ= -32.5699 XXXY= -0.0270 XXXZ= -0.0014 YYYX= 0.9778 YYYZ= 0.0003 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -35.4147 XXZZ= -32.1286 YYZZ= -13.9335 XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= -0.6754 N-N= 8.165453381129D+01 E-N=-5.252572083841D+02 KE= 1.536338494390D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.137198 29.029737 2 O -10.228537 15.887835 3 O -10.171856 15.882607 4 O -1.008832 2.506609 5 O -0.743306 1.486201 6 O -0.605263 1.486182 7 O -0.509422 1.543852 8 O -0.458326 1.012282 9 O -0.394547 1.576241 10 O -0.378113 1.237273 11 O -0.359747 1.170676 12 O -0.324889 1.882008 13 O -0.261848 2.115421 14 V 0.078352 1.132771 15 V 0.119381 1.101298 16 V 0.157606 0.933783 17 V 0.162536 1.168065 18 V 0.175938 0.982356 19 V 0.199141 0.979255 20 V 0.213548 1.854977 21 V 0.239351 1.483168 22 V 0.521125 1.662698 23 V 0.553046 1.627301 24 V 0.556252 2.381224 25 V 0.580340 1.860919 26 V 0.665510 2.598068 27 V 0.665566 2.096209 28 V 0.779910 2.654759 29 V 0.834464 2.464092 30 V 0.853381 2.545164 31 V 0.875644 2.469075 32 V 0.889557 2.451884 33 V 0.916041 2.618141 34 V 0.979468 2.660903 35 V 1.009290 3.160279 36 V 1.011135 2.422913 37 V 1.123573 2.558858 38 V 1.332525 2.376480 39 V 1.357674 2.497750 40 V 1.379622 2.461567 41 V 1.592753 2.569352 42 V 1.610795 2.670632 43 V 1.645152 2.660316 44 V 1.677994 2.647668 45 V 1.871349 3.284208 46 V 1.941453 3.221381 47 V 1.942117 2.991732 48 V 2.038371 3.390831 49 V 2.050424 2.856189 50 V 2.065083 3.151546 51 V 2.091723 3.165071 52 V 2.118274 3.218851 53 V 2.272485 3.096850 54 V 2.292544 3.499531 55 V 2.361694 3.585538 56 V 2.414625 3.579727 57 V 2.454911 3.436648 58 V 2.587166 3.549314 59 V 2.665875 3.591572 60 V 2.694304 3.727124 61 V 2.721435 3.795979 62 V 2.740917 3.923234 63 V 2.803328 3.971978 64 V 2.897669 3.958238 65 V 2.904746 4.232569 66 V 2.972172 4.170556 67 V 3.180339 4.836588 68 V 3.284681 4.956705 69 V 3.376032 4.946331 70 V 3.431678 5.719590 71 V 3.474315 5.854204 72 V 3.529088 5.156058 73 V 3.883439 9.222565 74 V 4.331092 10.029916 75 V 4.587006 10.123829 Total kinetic energy from orbitals= 1.536338494390D+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: 17259 in NPA, 22821 in NBO ( 268434961 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.04309 2 C 1 S Val( 2S) 1.11714 -0.25834 3 C 1 S Ryd( 3S) 0.00053 1.23304 4 C 1 S Ryd( 4S) 0.00001 4.35291 5 C 1 px Val( 2p) 1.12533 -0.07112 6 C 1 px Ryd( 3p) 0.00171 0.58836 7 C 1 py Val( 2p) 1.20645 -0.07180 8 C 1 py Ryd( 3p) 0.00140 0.62461 9 C 1 pz Val( 2p) 1.25379 -0.07410 10 C 1 pz Ryd( 3p) 0.00107 0.62638 11 C 1 dxy Ryd( 3d) 0.00081 2.44035 12 C 1 dxz Ryd( 3d) 0.00013 2.03949 13 C 1 dyz Ryd( 3d) 0.00094 2.54787 14 C 1 dx2y2 Ryd( 3d) 0.00024 2.13203 15 C 1 dz2 Ryd( 3d) 0.00059 2.37390 16 H 2 S Val( 1S) 0.76501 0.08486 17 H 2 S Ryd( 2S) 0.00074 0.65313 18 H 2 px Ryd( 2p) 0.00027 2.73859 19 H 2 py Ryd( 2p) 0.00018 2.58225 20 H 2 pz Ryd( 2p) 0.00008 2.33240 21 H 3 S Val( 1S) 0.76045 0.09646 22 H 3 S Ryd( 2S) 0.00148 0.65916 23 H 3 px Ryd( 2p) 0.00008 2.33397 24 H 3 py Ryd( 2p) 0.00018 2.56578 25 H 3 pz Ryd( 2p) 0.00025 2.78332 26 H 4 S Val( 1S) 0.76045 0.09647 27 H 4 S Ryd( 2S) 0.00148 0.65916 28 H 4 px Ryd( 2p) 0.00008 2.33397 29 H 4 py Ryd( 2p) 0.00018 2.56572 30 H 4 pz Ryd( 2p) 0.00025 2.78339 31 C 5 S Cor( 1S) 1.99933 -10.11257 32 C 5 S Val( 2S) 1.02788 -0.24266 33 C 5 S Ryd( 3S) 0.00255 1.19508 34 C 5 S Ryd( 4S) 0.00005 4.30866 35 C 5 px Val( 2p) 0.85840 -0.06384 36 C 5 px Ryd( 3p) 0.00119 0.57781 37 C 5 py Val( 2p) 0.98893 -0.06121 38 C 5 py Ryd( 3p) 0.00247 0.59440 39 C 5 pz Val( 2p) 1.21200 -0.07518 40 C 5 pz Ryd( 3p) 0.00144 0.71811 41 C 5 dxy Ryd( 3d) 0.00175 2.30381 42 C 5 dxz Ryd( 3d) 0.00096 2.01526 43 C 5 dyz Ryd( 3d) 0.00174 2.53446 44 C 5 dx2y2 Ryd( 3d) 0.00126 2.16102 45 C 5 dz2 Ryd( 3d) 0.00084 2.30695 46 H 6 S Val( 1S) 0.80390 0.06974 47 H 6 S Ryd( 2S) 0.00203 0.63850 48 H 6 px Ryd( 2p) 0.00009 2.31649 49 H 6 py Ryd( 2p) 0.00019 2.58805 50 H 6 pz Ryd( 2p) 0.00033 2.76236 51 H 7 S Val( 1S) 0.80389 0.06974 52 H 7 S Ryd( 2S) 0.00203 0.63849 53 H 7 px Ryd( 2p) 0.00009 2.31649 54 H 7 py Ryd( 2p) 0.00019 2.58808 55 H 7 pz Ryd( 2p) 0.00033 2.76231 56 O 8 S Cor( 1S) 1.99984 -18.95257 57 O 8 S Val( 2S) 1.69432 -0.86731 58 O 8 S Ryd( 3S) 0.00163 1.42917 59 O 8 S Ryd( 4S) 0.00000 3.68868 60 O 8 px Val( 2p) 1.41605 -0.25376 61 O 8 px Ryd( 3p) 0.00230 1.18563 62 O 8 py Val( 2p) 1.67868 -0.28331 63 O 8 py Ryd( 3p) 0.00091 1.07647 64 O 8 pz Val( 2p) 1.95982 -0.27835 65 O 8 pz Ryd( 3p) 0.00207 1.01318 66 O 8 dxy Ryd( 3d) 0.00135 2.76662 67 O 8 dxz Ryd( 3d) 0.00008 2.02209 68 O 8 dyz Ryd( 3d) 0.00181 1.96377 69 O 8 dx2y2 Ryd( 3d) 0.00144 2.19488 70 O 8 dz2 Ryd( 3d) 0.00081 2.29410 71 H 9 S Val( 1S) 0.52009 0.14717 72 H 9 S Ryd( 2S) 0.00132 0.61370 73 H 9 px Ryd( 2p) 0.00088 2.89694 74 H 9 py Ryd( 2p) 0.00090 2.57835 75 H 9 pz Ryd( 2p) 0.00108 2.30019 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.70961 1.99946 4.70272 0.00744 6.70961 H 2 0.23373 0.00000 0.76501 0.00127 0.76627 H 3 0.23757 0.00000 0.76045 0.00199 0.76243 H 4 0.23756 0.00000 0.76045 0.00199 0.76244 C 5 -0.10080 1.99933 4.08722 0.01426 6.10080 H 6 0.19346 0.00000 0.80390 0.00264 0.80654 H 7 0.19347 0.00000 0.80389 0.00264 0.80653 O 8 -0.76111 1.99984 6.74887 0.01240 8.76111 H 9 0.47573 0.00000 0.52009 0.00418 0.52427 ======================================================================= * Total * 0.00000 5.99862 19.95259 0.04879 26.00000 Natural Population -------------------------------------------------------- Core 5.99862 ( 99.9771% of 6) Valence 19.95259 ( 99.7630% of 20) Natural Minimal Basis 25.95121 ( 99.8124% of 26) Natural Rydberg Basis 0.04879 ( 0.1876% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.59) H 2 1S( 0.77) H 3 1S( 0.76) H 4 1S( 0.76) C 5 [core]2S( 1.03)2p( 3.06)3p( 0.01)3d( 0.01) H 6 1S( 0.80) H 7 1S( 0.80) O 8 [core]2S( 1.69)2p( 5.05)3p( 0.01)3d( 0.01) H 9 1S( 0.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 25.86383 0.13617 3 8 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99862 ( 99.977% of 6) Valence Lewis 19.86521 ( 99.326% of 20) ================== ============================ Total Lewis 25.86383 ( 99.476% of 26) ----------------------------------------------------- Valence non-Lewis 0.10852 ( 0.417% of 26) Rydberg non-Lewis 0.02765 ( 0.106% of 26) ================== ============================ Total non-Lewis 0.13617 ( 0.524% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98544) BD ( 1) C 1 - H 2 ( 61.58%) 0.7848* C 1 s( 23.86%)p 3.19( 76.09%)d 0.00( 0.05%) 0.0000 0.4885 0.0027 -0.0005 0.6797 0.0066 0.5466 -0.0121 0.0000 0.0000 0.0192 0.0000 0.0000 0.0024 -0.0114 ( 38.42%) 0.6198* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0002 -0.0172 -0.0126 0.0000 2. (1.98957) BD ( 1) C 1 - H 3 ( 62.02%) 0.7875* C 1 s( 24.20%)p 3.13( 75.76%)d 0.00( 0.05%) 0.0000 -0.4919 -0.0041 0.0004 -0.0526 -0.0104 0.5050 0.0022 0.7068 -0.0086 0.0009 0.0015 -0.0180 0.0057 -0.0112 ( 37.98%) 0.6163* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0019 0.0010 -0.0127 -0.0167 3. (1.98957) BD ( 1) C 1 - H 4 ( 62.02%) 0.7875* C 1 s( 24.20%)p 3.13( 75.76%)d 0.00( 0.05%) 0.0000 -0.4919 -0.0041 0.0004 -0.0526 -0.0104 0.5049 0.0022 -0.7068 0.0086 0.0009 -0.0015 0.0180 0.0057 -0.0112 ( 37.98%) 0.6163* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0019 0.0010 -0.0127 0.0167 4. (1.99175) BD ( 1) C 1 - C 5 ( 50.26%) 0.7090* C 1 s( 27.76%)p 2.60( 72.20%)d 0.00( 0.04%) 0.0003 0.5267 -0.0141 0.0014 -0.7289 -0.0118 0.4364 0.0062 0.0000 0.0000 -0.0158 0.0000 0.0000 0.0088 -0.0105 ( 49.74%) 0.7052* C 5 s( 28.93%)p 2.45( 71.02%)d 0.00( 0.05%) 0.0001 0.5378 -0.0122 0.0017 0.7188 -0.0001 -0.4400 -0.0008 0.0000 0.0000 -0.0180 0.0000 0.0000 0.0079 -0.0093 5. (1.98951) BD ( 1) C 5 - H 6 ( 60.40%) 0.7772* C 5 s( 25.14%)p 2.97( 74.79%)d 0.00( 0.06%) 0.0000 0.5012 0.0161 0.0002 -0.0728 -0.0032 0.4930 -0.0018 -0.7067 0.0127 -0.0033 0.0009 -0.0207 -0.0076 0.0122 ( 39.60%) 0.6293* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 0.0004 -0.0128 0.0178 6. (1.98951) BD ( 1) C 5 - H 7 ( 60.40%) 0.7772* C 5 s( 25.15%)p 2.97( 74.79%)d 0.00( 0.06%) 0.0000 0.5012 0.0161 0.0002 -0.0728 -0.0032 0.4930 -0.0018 0.7067 -0.0127 -0.0033 -0.0009 0.0207 -0.0076 0.0122 ( 39.60%) 0.6293* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 0.0004 -0.0128 -0.0178 7. (1.99589) BD ( 1) C 5 - O 8 ( 33.14%) 0.5757* C 5 s( 20.95%)p 3.76( 78.81%)d 0.01( 0.24%) 0.0000 0.4559 -0.0408 -0.0036 -0.6855 -0.0281 -0.5626 -0.0281 0.0000 0.0000 0.0415 0.0000 0.0000 0.0091 -0.0246 ( 66.86%) 0.8177* O 8 s( 29.55%)p 2.38( 70.37%)d 0.00( 0.08%) 0.0001 0.5435 -0.0078 -0.0008 0.6051 0.0064 0.5810 -0.0006 0.0000 0.0000 0.0186 0.0000 0.0000 -0.0133 -0.0170 8. (1.98949) BD ( 1) O 8 - H 9 ( 74.00%) 0.8602* O 8 s( 19.93%)p 4.01( 79.99%)d 0.00( 0.08%) 0.0001 -0.4459 0.0221 -0.0002 0.7940 0.0339 -0.4101 0.0102 -0.0001 0.0000 0.0234 0.0000 0.0000 0.0040 0.0147 ( 26.00%) 0.5099* H 9 s( 99.81%)p 0.00( 0.19%) -0.9990 0.0026 -0.0390 0.0194 0.0000 9. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99932) CR ( 1) C 5 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 11. (1.99984) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.98249) LP ( 1) O 8 s( 50.56%)p 0.98( 49.38%)d 0.00( 0.06%) 0.0000 0.7109 0.0138 0.0003 0.0360 -0.0047 -0.7018 0.0070 -0.0001 0.0000 0.0052 0.0000 0.0000 0.0224 0.0066 13. (1.96200) LP ( 2) O 8 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9994 -0.0145 0.0000 -0.0044 0.0297 0.0000 0.0000 14. (0.00231) RY*( 1) C 1 s( 1.94%)p48.34( 93.83%)d 2.18( 4.23%) 0.0000 -0.0016 0.1391 -0.0079 -0.0015 0.7102 0.0142 0.6586 0.0000 0.0000 -0.1091 0.0000 0.0000 -0.1682 0.0459 15. (0.00114) RY*( 2) C 1 s( 0.00%)p 1.00( 78.83%)d 0.27( 21.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 0.8877 0.0000 -0.3210 0.3296 0.0000 0.0000 16. (0.00039) RY*( 3) C 1 s( 43.35%)p 1.27( 55.10%)d 0.04( 1.55%) 0.0000 -0.0046 0.6583 -0.0092 -0.0192 0.4288 0.0095 -0.6055 0.0000 0.0000 -0.1114 0.0000 0.0000 0.0534 -0.0160 17. (0.00020) RY*( 4) C 1 s( 45.95%)p 0.95( 43.51%)d 0.23( 10.54%) 0.0000 0.0071 0.6524 0.1838 0.0124 -0.5369 0.0015 0.3830 0.0000 0.0000 -0.3234 0.0000 0.0000 -0.0281 -0.0043 18. (0.00008) RY*( 5) C 1 s( 0.00%)p 1.00( 19.75%)d 4.06( 80.25%) 19. (0.00006) RY*( 6) C 1 s( 13.71%)p 0.22( 2.98%)d 6.08( 83.31%) 20. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 1.48%)d66.55( 98.52%) 21. (0.00000) RY*( 8) C 1 s( 93.10%)p 0.03( 2.71%)d 0.05( 4.19%) 22. (0.00000) RY*( 9) C 1 s( 1.80%)p 1.02( 1.83%)d53.65( 96.37%) 23. (0.00000) RY*(10) C 1 s( 0.13%)p 1.34( 0.18%)d99.99( 99.68%) 24. (0.00074) RY*( 1) H 2 s( 99.26%)p 0.01( 0.74%) -0.0001 0.9963 -0.0593 0.0622 0.0000 25. (0.00008) RY*( 2) H 2 s( 0.74%)p99.99( 99.26%) 26. (0.00008) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 27. (0.00001) RY*( 4) H 2 s( 0.05%)p99.99( 99.95%) 28. (0.00149) RY*( 1) H 3 s( 99.37%)p 0.01( 0.63%) -0.0017 0.9969 -0.0750 0.0116 -0.0226 29. (0.00007) RY*( 2) H 3 s( 0.57%)p99.99( 99.43%) 30. (0.00008) RY*( 3) H 3 s( 0.05%)p99.99( 99.95%) 31. (0.00001) RY*( 4) H 3 s( 0.05%)p99.99( 99.95%) 32. (0.00149) RY*( 1) H 4 s( 99.37%)p 0.01( 0.63%) -0.0017 0.9969 -0.0751 0.0116 0.0226 33. (0.00007) RY*( 2) H 4 s( 0.57%)p99.99( 99.43%) 34. (0.00008) RY*( 3) H 4 s( 0.05%)p99.99( 99.95%) 35. (0.00001) RY*( 4) H 4 s( 0.05%)p99.99( 99.95%) 36. (0.00263) RY*( 1) C 5 s( 28.30%)p 1.88( 53.33%)d 0.65( 18.37%) 0.0000 0.0149 0.5248 -0.0859 -0.0157 -0.0203 -0.0374 0.7288 0.0000 0.0000 0.1547 0.0000 0.0000 -0.3995 0.0149 37. (0.00179) RY*( 2) C 5 s( 0.00%)p 1.00( 32.46%)d 2.08( 67.54%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 -0.0002 0.5697 0.0000 0.7248 0.3874 0.0002 0.0000 38. (0.00142) RY*( 3) C 5 s( 4.40%)p11.18( 49.21%)d10.54( 46.38%) 0.0000 -0.0130 0.2031 0.0509 0.0171 -0.4543 -0.0074 -0.5343 0.0000 0.0001 0.0438 0.0003 0.0002 -0.6771 0.0591 39. (0.00119) RY*( 4) C 5 s( 0.00%)p 1.00( 42.82%)d 1.34( 57.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0335 -0.6535 0.0000 0.1141 0.7475 0.0001 0.0000 40. (0.00059) RY*( 5) C 5 s( 9.22%)p 5.11( 47.15%)d 4.73( 43.63%) 0.0000 0.0150 0.2998 0.0460 -0.0404 0.6565 -0.0400 -0.1930 0.0000 0.0000 -0.5870 0.0000 0.0000 -0.2150 0.2134 41. (0.00023) RY*( 6) C 5 s( 2.86%)p13.24( 37.88%)d20.71( 59.26%) 0.0000 0.0012 0.0462 0.1627 0.0234 0.5710 0.0111 -0.2282 0.0000 0.0000 0.7285 0.0000 -0.0001 -0.1469 -0.2008 42. (0.00004) RY*( 7) C 5 s( 61.24%)p 0.12( 7.55%)d 0.51( 31.22%) 43. (0.00000) RY*( 8) C 5 s( 91.04%)p 0.06( 5.20%)d 0.04( 3.76%) 44. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 24.81%)d 3.03( 75.19%) 45. (0.00000) RY*(10) C 5 s( 2.77%)p 0.07( 0.19%)d35.05( 97.04%) 46. (0.00206) RY*( 1) H 6 s( 99.34%)p 0.01( 0.66%) -0.0044 0.9967 -0.0046 -0.0266 -0.0765 47. (0.00012) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 0.0024 0.0336 -0.7689 0.5712 0.2853 48. (0.00007) RY*( 3) H 6 s( 0.43%)p99.99( 99.57%) 49. (0.00001) RY*( 4) H 6 s( 0.16%)p99.99( 99.84%) 50. (0.00206) RY*( 1) H 7 s( 99.34%)p 0.01( 0.66%) -0.0044 0.9967 -0.0046 -0.0266 0.0765 51. (0.00012) RY*( 2) H 7 s( 0.11%)p99.99( 99.89%) 0.0024 0.0336 -0.7688 0.5713 -0.2855 52. (0.00007) RY*( 3) H 7 s( 0.43%)p99.99( 99.57%) 53. (0.00001) RY*( 4) H 7 s( 0.16%)p99.99( 99.84%) 54. (0.00176) RY*( 1) O 8 s( 0.00%)p 1.00( 94.08%)d 0.06( 5.92%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0088 0.9699 0.0000 0.1386 0.1999 0.0001 0.0000 55. (0.00162) RY*( 2) O 8 s( 23.57%)p 2.71( 63.82%)d 0.53( 12.61%) 0.0000 -0.0031 0.4851 -0.0196 0.0001 -0.5280 0.0068 0.5995 0.0000 0.0002 0.1117 0.0000 0.0000 -0.3292 0.0725 56. (0.00022) RY*( 3) O 8 s( 50.40%)p 0.93( 46.76%)d 0.06( 2.85%) 0.0000 -0.0019 0.7081 0.0502 0.0029 -0.1957 0.0103 -0.6551 0.0000 0.0000 -0.0132 0.0000 0.0000 0.1350 -0.1003 57. (0.00002) RY*( 4) O 8 s( 17.73%)p 3.62( 64.26%)d 1.02( 18.01%) 58. (0.00000) RY*( 5) O 8 s( 99.69%)p 0.00( 0.25%)d 0.00( 0.06%) 59. (0.00001) RY*( 6) O 8 s( 3.62%)p 1.77( 6.40%)d24.84( 89.98%) 60. (0.00000) RY*( 7) O 8 s( 0.00%)p 1.00( 2.00%)d48.89( 98.00%) 61. (0.00001) RY*( 8) O 8 s( 0.00%)p 1.00( 4.01%)d23.97( 95.99%) 62. (0.00000) RY*( 9) O 8 s( 2.67%)p 4.95( 13.23%)d31.45( 84.10%) 63. (0.00000) RY*(10) O 8 s( 2.29%)p 2.42( 5.53%)d40.33( 92.19%) 64. (0.00137) RY*( 1) H 9 s( 96.31%)p 0.04( 3.69%) 0.0109 0.9813 -0.1607 0.1051 0.0000 65. (0.00108) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 1.0000 66. (0.00075) RY*( 3) H 9 s( 0.24%)p99.99( 99.76%) -0.0056 0.0485 -0.3227 -0.9452 -0.0001 67. (0.00000) RY*( 4) H 9 s( 3.64%)p26.47( 96.36%) 68. (0.00429) BD*( 1) C 1 - H 2 ( 38.42%) 0.6198* C 1 s( 23.86%)p 3.19( 76.09%)d 0.00( 0.05%) 0.0000 -0.4885 -0.0027 0.0005 -0.6797 -0.0066 -0.5466 0.0121 0.0000 0.0000 -0.0192 0.0000 0.0000 -0.0024 0.0114 ( 61.58%) -0.7848* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0002 0.0172 0.0126 0.0000 69. (0.00836) BD*( 1) C 1 - H 3 ( 37.98%) 0.6163* C 1 s( 24.20%)p 3.13( 75.76%)d 0.00( 0.05%) 0.0000 0.4919 0.0041 -0.0004 0.0526 0.0104 -0.5050 -0.0022 -0.7068 0.0086 -0.0009 -0.0015 0.0180 -0.0057 0.0112 ( 62.02%) -0.7875* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0019 -0.0010 0.0127 0.0167 70. (0.00836) BD*( 1) C 1 - H 4 ( 37.98%) 0.6163* C 1 s( 24.20%)p 3.13( 75.76%)d 0.00( 0.05%) 0.0000 0.4919 0.0041 -0.0004 0.0526 0.0104 -0.5049 -0.0022 0.7068 -0.0086 -0.0009 0.0015 -0.0180 -0.0057 0.0112 ( 62.02%) -0.7875* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0019 -0.0010 0.0127 -0.0167 71. (0.01241) BD*( 1) C 1 - C 5 ( 49.74%) 0.7052* C 1 s( 27.76%)p 2.60( 72.20%)d 0.00( 0.04%) -0.0003 -0.5267 0.0141 -0.0014 0.7289 0.0118 -0.4364 -0.0062 0.0000 0.0000 0.0158 0.0000 0.0000 -0.0088 0.0105 ( 50.26%) -0.7090* C 5 s( 28.93%)p 2.45( 71.02%)d 0.00( 0.05%) -0.0001 -0.5378 0.0122 -0.0017 -0.7188 0.0001 0.4400 0.0008 0.0000 0.0000 0.0180 0.0000 0.0000 -0.0079 0.0093 72. (0.02717) BD*( 1) C 5 - H 6 ( 39.60%) 0.6293* C 5 s( 25.14%)p 2.97( 74.79%)d 0.00( 0.06%) 0.0000 -0.5012 -0.0161 -0.0002 0.0728 0.0032 -0.4930 0.0018 0.7067 -0.0127 0.0033 -0.0009 0.0207 0.0076 -0.0122 ( 60.40%) -0.7772* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 -0.0004 0.0128 -0.0178 73. (0.02717) BD*( 1) C 5 - H 7 ( 39.60%) 0.6293* C 5 s( 25.15%)p 2.97( 74.79%)d 0.00( 0.06%) 0.0000 -0.5012 -0.0161 -0.0002 0.0728 0.0032 -0.4930 0.0018 -0.7067 0.0127 0.0033 0.0009 -0.0207 0.0076 -0.0122 ( 60.40%) -0.7772* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 -0.0004 0.0128 0.0178 74. (0.01573) BD*( 1) C 5 - O 8 ( 66.86%) 0.8177* C 5 s( 20.95%)p 3.76( 78.81%)d 0.01( 0.24%) 0.0000 0.4559 -0.0408 -0.0036 -0.6855 -0.0281 -0.5626 -0.0281 0.0000 0.0000 0.0415 0.0000 0.0000 0.0091 -0.0246 ( 33.14%) -0.5757* O 8 s( 29.55%)p 2.38( 70.37%)d 0.00( 0.08%) 0.0001 0.5435 -0.0078 -0.0008 0.6051 0.0064 0.5810 -0.0006 0.0000 0.0000 0.0186 0.0000 0.0000 -0.0133 -0.0170 75. (0.00503) BD*( 1) O 8 - H 9 ( 26.00%) 0.5099* O 8 s( 19.93%)p 4.01( 79.99%)d 0.00( 0.08%) -0.0001 0.4459 -0.0221 0.0002 -0.7940 -0.0339 0.4101 -0.0102 0.0001 0.0000 -0.0234 0.0000 0.0000 -0.0040 -0.0147 ( 74.00%) -0.8602* H 9 s( 99.81%)p 0.00( 0.19%) 0.9990 -0.0026 0.0390 -0.0194 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 ======================================================================================== 4. BD ( 1) C 1 - C 5 90.0 149.5 -- -- -- 90.0 328.5 1.0 5. BD ( 1) C 5 - H 6 143.6 94.4 144.4 98.8 2.7 -- -- -- 6. BD ( 1) C 5 - H 7 36.4 94.4 35.6 98.8 2.7 -- -- -- 7. BD ( 1) C 5 - O 8 90.0 221.7 90.0 219.6 2.1 90.0 43.5 1.8 8. BD ( 1) O 8 - H 9 90.0 149.6 90.0 154.2 4.6 -- -- -- 12. LP ( 1) O 8 -- -- 90.0 272.6 -- -- -- -- 13. LP ( 2) O 8 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 74. BD*( 1) C 5 - O 8 3.87 0.80 0.050 2. BD ( 1) C 1 - H 3 / 73. BD*( 1) C 5 - H 7 2.62 0.94 0.044 2. BD ( 1) C 1 - H 3 / 74. BD*( 1) C 5 - O 8 0.51 0.79 0.018 3. BD ( 1) C 1 - H 4 / 72. BD*( 1) C 5 - H 6 2.62 0.94 0.044 3. BD ( 1) C 1 - H 4 / 74. BD*( 1) C 5 - O 8 0.51 0.79 0.018 4. BD ( 1) C 1 - C 5 / 55. RY*( 2) O 8 0.89 1.86 0.036 4. BD ( 1) C 1 - C 5 / 75. BD*( 1) O 8 - H 9 1.90 1.06 0.040 5. BD ( 1) C 5 - H 6 / 54. RY*( 1) O 8 0.72 1.53 0.030 5. BD ( 1) C 5 - H 6 / 70. BD*( 1) C 1 - H 4 2.89 0.97 0.047 6. BD ( 1) C 5 - H 7 / 54. RY*( 1) O 8 0.72 1.53 0.030 6. BD ( 1) C 5 - H 7 / 69. BD*( 1) C 1 - H 3 2.89 0.97 0.047 7. BD ( 1) C 5 - O 8 / 68. BD*( 1) C 1 - H 2 1.44 1.25 0.038 8. BD ( 1) O 8 - H 9 / 38. RY*( 3) C 5 1.02 2.04 0.041 8. BD ( 1) O 8 - H 9 / 71. BD*( 1) C 1 - C 5 2.84 1.09 0.050 9. CR ( 1) C 1 / 36. RY*( 1) C 5 0.60 11.13 0.073 10. CR ( 1) C 5 / 16. RY*( 3) C 1 1.07 11.00 0.097 10. CR ( 1) C 5 / 74. BD*( 1) C 5 - O 8 1.12 10.42 0.097 11. CR ( 1) O 8 / 36. RY*( 1) C 5 0.90 20.04 0.120 11. CR ( 1) O 8 / 38. RY*( 3) C 5 0.54 20.31 0.093 11. CR ( 1) O 8 / 40. RY*( 5) C 5 0.64 20.33 0.101 12. LP ( 1) O 8 / 36. RY*( 1) C 5 2.17 1.67 0.054 12. LP ( 1) O 8 / 66. RY*( 3) H 9 0.81 3.01 0.044 12. LP ( 1) O 8 / 71. BD*( 1) C 1 - C 5 1.05 0.99 0.029 12. LP ( 1) O 8 / 72. BD*( 1) C 5 - H 6 1.11 1.04 0.030 12. LP ( 1) O 8 / 73. BD*( 1) C 5 - H 7 1.11 1.04 0.030 13. LP ( 2) O 8 / 37. RY*( 2) C 5 1.19 1.91 0.043 13. LP ( 2) O 8 / 65. RY*( 2) H 9 1.92 2.58 0.063 13. LP ( 2) O 8 / 72. BD*( 1) C 5 - H 6 6.17 0.73 0.060 13. LP ( 2) O 8 / 73. BD*( 1) C 5 - H 7 6.17 0.73 0.060 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H6O) 1. BD ( 1) C 1 - H 2 1.98544 -0.49004 74(v) 2. BD ( 1) C 1 - H 3 1.98957 -0.48553 73(v),74(v) 3. BD ( 1) C 1 - H 4 1.98957 -0.48553 72(v),74(v) 4. BD ( 1) C 1 - C 5 1.99175 -0.59866 75(v),55(v) 5. BD ( 1) C 5 - H 6 1.98951 -0.49970 70(v),54(v) 6. BD ( 1) C 5 - H 7 1.98951 -0.49971 69(v),54(v) 7. BD ( 1) C 5 - O 8 1.99589 -0.79131 68(v) 8. BD ( 1) O 8 - H 9 1.98949 -0.69018 71(v),38(v) 9. CR ( 1) C 1 1.99946 -10.04285 36(v) 10. CR ( 1) C 5 1.99932 -10.11250 74(g),16(v) 11. CR ( 1) O 8 1.99984 -18.95264 36(v),40(v),38(v) 12. LP ( 1) O 8 1.98249 -0.58894 36(v),73(v),72(v),71(v) 66(v) 13. LP ( 2) O 8 1.96200 -0.27959 72(v),73(v),65(v),37(v) 14. RY*( 1) C 1 0.00231 0.75640 15. RY*( 2) C 1 0.00114 0.99358 16. RY*( 3) C 1 0.00039 0.88369 17. RY*( 4) C 1 0.00020 1.16766 18. RY*( 5) C 1 0.00008 2.08774 19. RY*( 6) C 1 0.00006 2.37875 20. RY*( 7) C 1 0.00000 2.12764 21. RY*( 8) C 1 0.00000 4.05713 22. RY*( 9) C 1 0.00000 2.15477 23. RY*( 10) C 1 0.00000 2.33171 24. RY*( 1) H 2 0.00074 0.66724 25. RY*( 2) H 2 0.00008 2.29074 26. RY*( 3) H 2 0.00008 2.33240 27. RY*( 4) H 2 0.00001 3.01177 28. RY*( 1) H 3 0.00149 0.66709 29. RY*( 2) H 3 0.00007 2.32174 30. RY*( 3) H 3 0.00008 2.32906 31. RY*( 4) H 3 0.00001 3.01902 32. RY*( 1) H 4 0.00149 0.66709 33. RY*( 2) H 4 0.00007 2.32174 34. RY*( 3) H 4 0.00008 2.32906 35. RY*( 4) H 4 0.00001 3.01903 36. RY*( 1) C 5 0.00263 1.08392 37. RY*( 2) C 5 0.00179 1.62758 38. RY*( 3) C 5 0.00142 1.35344 39. RY*( 4) C 5 0.00119 1.81484 40. RY*( 5) C 5 0.00059 1.37281 41. RY*( 6) C 5 0.00023 1.70813 42. RY*( 7) C 5 0.00004 1.72995 43. RY*( 8) C 5 0.00000 3.89786 44. RY*( 9) C 5 0.00000 1.81930 45. RY*( 10) C 5 0.00000 2.27799 46. RY*( 1) H 6 0.00206 0.63827 47. RY*( 2) H 6 0.00012 2.33724 48. RY*( 3) H 6 0.00007 2.38683 49. RY*( 4) H 6 0.00001 2.93565 50. RY*( 1) H 7 0.00206 0.63826 51. RY*( 2) H 7 0.00012 2.33723 52. RY*( 3) H 7 0.00007 2.38682 53. RY*( 4) H 7 0.00001 2.93565 54. RY*( 1) O 8 0.00176 1.03455 55. RY*( 2) O 8 0.00162 1.25808 56. RY*( 3) O 8 0.00022 1.51603 57. RY*( 4) O 8 0.00002 1.35765 58. RY*( 5) O 8 0.00000 3.69690 59. RY*( 6) O 8 0.00001 2.61873 60. RY*( 7) O 8 0.00000 2.02183 61. RY*( 8) O 8 0.00001 1.94389 62. RY*( 9) O 8 0.00000 2.02902 63. RY*( 10) O 8 0.00000 2.15438 64. RY*( 1) H 9 0.00137 0.76555 65. RY*( 2) H 9 0.00108 2.30019 66. RY*( 3) H 9 0.00075 2.41972 67. RY*( 4) H 9 0.00000 2.88496 68. BD*( 1) C 1 - H 2 0.00429 0.46100 69. BD*( 1) C 1 - H 3 0.00836 0.46834 70. BD*( 1) C 1 - H 4 0.00836 0.46834 71. BD*( 1) C 1 - C 5 0.01241 0.40279 72. BD*( 1) C 5 - H 6 0.02717 0.45060 73. BD*( 1) C 5 - H 7 0.02717 0.45059 74. BD*( 1) C 5 - O 8 0.01573 0.30649 75. BD*( 1) O 8 - H 9 0.00503 0.46585 ------------------------------- Total Lewis 25.86383 ( 99.4763%) Valence non-Lewis 0.10852 ( 0.4174%) Rydberg non-Lewis 0.02765 ( 0.1064%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RB3LYP|6-31G(d,p)|C2H6O1|EW515|18- Feb-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||Title Card Required||0,1|C,-1.8093042148,0 .3839534786,0.0000184756|H,-1.4190685766,-0.6389219624,-0.0012341916|H ,-1.4302097964,0.9008061914,0.8866140345|H,-1.4304521792,0.9028858998, -0.8854599328|C,-3.3284577033,0.3785095631,0.0002059171|H,-3.700946141 ,-0.1610641019,0.8863833357|H,-3.7012238396,-0.1589323327,-0.887151094 4|O,-3.7689044925,1.7332940234,0.0019177169|H,-4.7344563766,1.73197298 05,0.0019629292||Version=EM64W-G09RevD.01|State=1-A|HF=-155.0462079|RM SD=4.640e-009|RMSF=9.036e-005|Dipole=-0.3860681,-0.4620424,-0.0005653| Quadrupole=2.2528772,-1.5540211,-0.6988561,-0.5074712,-0.0007419,-0.00 10533|PG=C01 [X(C2H6O1)]||@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 18:01:49 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Labs\Term 2\Intro Mol Modelling 2\1styearlab\EWill_EtOH_optfreq_popfull.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8093042148,0.3839534786,0.0000184756 H,0,-1.4190685766,-0.6389219624,-0.0012341916 H,0,-1.4302097964,0.9008061914,0.8866140345 H,0,-1.4304521792,0.9028858998,-0.8854599328 C,0,-3.3284577033,0.3785095631,0.0002059171 H,0,-3.700946141,-0.1610641019,0.8863833357 H,0,-3.7012238396,-0.1589323327,-0.8871510944 O,0,-3.7689044925,1.7332940234,0.0019177169 H,0,-4.7344563766,1.7319729805,0.0019629292 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.094 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.094 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5192 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.4246 calculate D2E/DX2 analytically ! ! R8 R(8,9) 0.9656 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5911 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5913 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.677 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.1696 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.3713 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.3705 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.8618 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 109.8646 calculate D2E/DX2 analytically ! ! A9 A(1,5,8) 107.8043 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.1097 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 111.1034 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 111.1044 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 107.9312 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 58.7929 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -58.7954 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,8) 179.9974 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -61.448 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -179.0363 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,8) 59.7564 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 179.0336 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 61.4453 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,8) -59.762 calculate D2E/DX2 analytically ! ! D10 D(1,5,8,9) 179.9952 calculate D2E/DX2 analytically ! ! D11 D(6,5,8,9) -59.5779 calculate D2E/DX2 analytically ! ! D12 D(7,5,8,9) 59.5644 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 -1.809304 0.383953 0.000018 2 1 0 -1.419069 -0.638922 -0.001234 3 1 0 -1.430210 0.900806 0.886614 4 1 0 -1.430452 0.902886 -0.885460 5 6 0 -3.328458 0.378510 0.000206 6 1 0 -3.700946 -0.161064 0.886383 7 1 0 -3.701224 -0.158932 -0.887151 8 8 0 -3.768904 1.733294 0.001918 9 1 0 -4.734456 1.731973 0.001963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094787 0.000000 3 H 1.094030 1.777403 0.000000 4 H 1.094025 1.777402 1.772075 0.000000 5 C 1.519163 2.163547 2.159134 2.159120 0.000000 6 H 2.158934 2.494630 2.506753 3.070271 1.102360 7 H 2.158971 2.494689 3.070308 2.506764 1.102361 8 O 2.379234 3.339034 2.635378 2.635408 1.424583 9 H 3.220819 4.075899 3.520155 3.520135 1.951589 6 7 8 9 6 H 0.000000 7 H 1.773536 0.000000 8 O 2.091767 2.091780 0.000000 9 H 2.331080 2.331012 0.965553 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222129 -0.222146 0.000007 2 1 0 2.074908 0.464387 -0.000037 3 1 0 1.288235 -0.860517 -0.886003 4 1 0 1.288254 -0.860430 0.886072 5 6 0 -0.087000 0.548593 -0.000004 6 1 0 -0.137222 1.201493 -0.886794 7 1 0 -0.137259 1.201554 0.886741 8 8 0 -1.150505 -0.399243 -0.000008 9 1 0 -1.983647 0.088780 0.000062 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9884723 9.3604925 8.1381568 Standard basis: 6-31G(d,p) (6D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 75 symmetry adapted basis functions of A symmetry. 75 basis functions, 126 primitive gaussians, 75 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6545338113 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 75 RedAO= T EigKep= 5.76D-03 NBF= 75 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 75 Initial guess from the checkpoint file: "H:\Labs\Term 2\Intro Mol Modelling 2\1styearlab\EWill_EtOH_optfreq_popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4995761. 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) = -155.046207873 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 75 NBasis= 75 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 75 NOA= 13 NOB= 13 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4959641. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 2.69D-15 3.33D-09 XBig12= 1.50D+01 1.59D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.69D-15 3.33D-09 XBig12= 8.21D-01 2.58D-01. 27 vectors produced by pass 2 Test12= 2.69D-15 3.33D-09 XBig12= 1.02D-02 2.04D-02. 27 vectors produced by pass 3 Test12= 2.69D-15 3.33D-09 XBig12= 1.18D-05 8.26D-04. 27 vectors produced by pass 4 Test12= 2.69D-15 3.33D-09 XBig12= 6.96D-09 1.69D-05. 8 vectors produced by pass 5 Test12= 2.69D-15 3.33D-09 XBig12= 3.81D-12 3.71D-07. 2 vectors produced by pass 6 Test12= 2.69D-15 3.33D-09 XBig12= 1.83D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 145 with 30 vectors. Isotropic polarizability for W= 0.000000 26.83 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13720 -10.22854 -10.17186 -1.00883 -0.74331 Alpha occ. eigenvalues -- -0.60526 -0.50942 -0.45833 -0.39455 -0.37811 Alpha occ. eigenvalues -- -0.35975 -0.32489 -0.26185 Alpha virt. eigenvalues -- 0.07835 0.11938 0.15761 0.16254 0.17594 Alpha virt. eigenvalues -- 0.19914 0.21355 0.23935 0.52113 0.55305 Alpha virt. eigenvalues -- 0.55625 0.58034 0.66551 0.66557 0.77991 Alpha virt. eigenvalues -- 0.83446 0.85338 0.87564 0.88956 0.91604 Alpha virt. eigenvalues -- 0.97947 1.00929 1.01113 1.12357 1.33252 Alpha virt. eigenvalues -- 1.35767 1.37962 1.59275 1.61079 1.64515 Alpha virt. eigenvalues -- 1.67799 1.87135 1.94145 1.94212 2.03837 Alpha virt. eigenvalues -- 2.05042 2.06508 2.09172 2.11827 2.27249 Alpha virt. eigenvalues -- 2.29254 2.36169 2.41463 2.45491 2.58717 Alpha virt. eigenvalues -- 2.66588 2.69430 2.72143 2.74092 2.80333 Alpha virt. eigenvalues -- 2.89767 2.90475 2.97217 3.18034 3.28468 Alpha virt. eigenvalues -- 3.37603 3.43168 3.47431 3.52909 3.88344 Alpha virt. eigenvalues -- 4.33109 4.58701 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13720 -10.22854 -10.17186 -1.00883 -0.74331 1 1 C 1S 0.00001 0.00189 0.99293 -0.01621 -0.15719 2 2S 0.00009 -0.00021 0.04988 0.02899 0.30317 3 2PX -0.00010 0.00009 0.00004 -0.02291 -0.04629 4 2PY -0.00003 -0.00006 0.00002 0.00523 0.03467 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00051 0.00488 -0.01693 0.02735 0.24785 7 3PX 0.00024 -0.00214 0.00109 -0.00692 -0.00227 8 3PY 0.00037 0.00129 -0.00046 0.00356 0.00872 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00006 -0.00036 -0.00905 0.00431 -0.00233 11 4YY 0.00002 -0.00024 -0.00897 -0.00077 -0.00607 12 4ZZ 0.00003 -0.00020 -0.00893 -0.00143 -0.00943 13 4XY -0.00002 0.00010 0.00014 -0.00223 -0.00554 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00004 -0.00015 -0.00017 0.00423 0.09697 17 2S -0.00040 0.00001 0.00250 -0.00350 0.02324 18 3PX 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3PY 0.00405 30 3PZ 0.00554 31 5 C 1S 1.99197 32 2S 0.69676 33 2PX 0.63561 34 2PY 0.66341 35 2PZ 0.73245 36 3S 0.50682 37 3PX 0.18726 38 3PY 0.21817 39 3PZ 0.28490 40 4XX 0.00068 41 4YY -0.00732 42 4ZZ -0.01029 43 4XY 0.01777 44 4XZ 0.00715 45 4YZ 0.01868 46 6 H 1S 0.54229 47 2S 0.36745 48 3PX 0.00167 49 3PY 0.00388 50 3PZ 0.00564 51 7 H 1S 0.54229 52 2S 0.36745 53 3PX 0.00167 54 3PY 0.00388 55 3PZ 0.00563 56 8 O 1S 1.99253 57 2S 0.89584 58 2PX 0.80847 59 2PY 0.95010 60 2PZ 1.15779 61 3S 0.98334 62 3PX 0.39962 63 3PY 0.58189 64 3PZ 0.76475 65 4XX 0.00535 66 4YY -0.00609 67 4ZZ -0.01376 68 4XY 0.01104 69 4XZ 0.00117 70 4YZ 0.00308 71 9 H 1S 0.50056 72 2S 0.15632 73 3PX 0.01695 74 3PY 0.01136 75 3PZ 0.01079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.936238 0.368351 0.383150 0.383148 0.382073 -0.042065 2 H 0.368351 0.615918 -0.028733 -0.028733 -0.027998 -0.000222 3 H 0.383150 -0.028733 0.591053 -0.032684 -0.031627 -0.008098 4 H 0.383148 -0.028733 -0.032684 0.591058 -0.031629 0.006331 5 C 0.382073 -0.027998 -0.031627 -0.031629 4.681329 0.373331 6 H -0.042065 -0.000222 -0.008098 0.006331 0.373331 0.697342 7 H -0.042058 -0.000222 0.006330 -0.008098 0.373330 -0.062064 8 O -0.057634 0.003087 0.002549 0.002550 0.249123 -0.039208 9 H 0.006980 -0.000335 -0.000074 -0.000074 -0.023906 -0.004421 7 8 9 1 C -0.042058 -0.057634 0.006980 2 H -0.000222 0.003087 -0.000335 3 H 0.006330 0.002549 -0.000074 4 H -0.008098 0.002550 -0.000074 5 C 0.373330 0.249123 -0.023906 6 H -0.062064 -0.039208 -0.004421 7 H 0.697336 -0.039204 -0.004424 8 O -0.039204 8.134412 0.279442 9 H -0.004424 0.279442 0.442789 Mulliken charges: 1 1 C -0.318181 2 H 0.098886 3 H 0.118135 4 H 0.118132 5 C 0.055974 6 H 0.079074 7 H 0.079074 8 O -0.535117 9 H 0.304023 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016972 5 C 0.214121 8 O -0.231094 APT charges: 1 1 C 0.046568 2 H -0.018323 3 H -0.014386 4 H -0.014392 5 C 0.572740 6 H -0.107176 7 H -0.107169 8 O -0.589501 9 H 0.231640 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000534 5 C 0.358396 8 O -0.357862 Electronic spatial extent (au): = 193.4175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2552 Y= 1.5090 Z= 0.0001 Tot= 1.5304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.6623 YY= -20.3676 ZZ= -19.9249 XY= -1.8942 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3227 YY= -1.3827 ZZ= -0.9400 XY= -1.8942 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.7325 YYY= -1.0363 ZZZ= 0.0001 XYY= -0.9043 XXY= 2.3583 XXZ= 0.0005 XZZ= -1.4166 YZZ= -0.5341 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.7409 YYYY= -57.0507 ZZZZ= -32.5699 XXXY= -0.0270 XXXZ= -0.0014 YYYX= 0.9778 YYYZ= 0.0003 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -35.4147 XXZZ= -32.1286 YYZZ= -13.9335 XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= -0.6754 N-N= 8.165453381129D+01 E-N=-5.252572089062D+02 KE= 1.536338495426D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.137198 29.029737 2 O -10.228538 15.887835 3 O -10.171856 15.882607 4 O -1.008832 2.506609 5 O -0.743306 1.486201 6 O -0.605263 1.486182 7 O -0.509422 1.543852 8 O -0.458326 1.012282 9 O -0.394547 1.576241 10 O -0.378113 1.237273 11 O -0.359747 1.170676 12 O -0.324889 1.882008 13 O -0.261848 2.115421 14 V 0.078352 1.132771 15 V 0.119381 1.101298 16 V 0.157606 0.933783 17 V 0.162536 1.168065 18 V 0.175938 0.982356 19 V 0.199141 0.979255 20 V 0.213548 1.854977 21 V 0.239351 1.483168 22 V 0.521125 1.662698 23 V 0.553046 1.627301 24 V 0.556252 2.381224 25 V 0.580340 1.860920 26 V 0.665510 2.598068 27 V 0.665566 2.096209 28 V 0.779910 2.654759 29 V 0.834464 2.464092 30 V 0.853381 2.545164 31 V 0.875644 2.469075 32 V 0.889557 2.451884 33 V 0.916041 2.618141 34 V 0.979468 2.660903 35 V 1.009290 3.160279 36 V 1.011135 2.422913 37 V 1.123573 2.558858 38 V 1.332525 2.376480 39 V 1.357674 2.497750 40 V 1.379622 2.461567 41 V 1.592753 2.569352 42 V 1.610795 2.670632 43 V 1.645152 2.660316 44 V 1.677994 2.647668 45 V 1.871349 3.284208 46 V 1.941453 3.221381 47 V 1.942117 2.991732 48 V 2.038371 3.390831 49 V 2.050424 2.856189 50 V 2.065083 3.151546 51 V 2.091723 3.165071 52 V 2.118274 3.218851 53 V 2.272485 3.096850 54 V 2.292544 3.499531 55 V 2.361694 3.585538 56 V 2.414625 3.579727 57 V 2.454911 3.436648 58 V 2.587166 3.549314 59 V 2.665875 3.591572 60 V 2.694304 3.727124 61 V 2.721435 3.795979 62 V 2.740917 3.923234 63 V 2.803328 3.971978 64 V 2.897669 3.958238 65 V 2.904746 4.232569 66 V 2.972172 4.170556 67 V 3.180339 4.836588 68 V 3.284681 4.956705 69 V 3.376032 4.946331 70 V 3.431678 5.719590 71 V 3.474315 5.854204 72 V 3.529088 5.156058 73 V 3.883439 9.222565 74 V 4.331092 10.029916 75 V 4.587006 10.123829 Total kinetic energy from orbitals= 1.536338495426D+02 Exact polarizability: 30.177 -0.385 26.133 0.000 0.000 24.176 Approx polarizability: 36.235 0.733 34.794 -0.001 0.000 31.772 ******************************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: 17259 in NPA, 22821 in NBO ( 268434961 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.04309 2 C 1 S Val( 2S) 1.11714 -0.25834 3 C 1 S Ryd( 3S) 0.00053 1.23304 4 C 1 S Ryd( 4S) 0.00001 4.35291 5 C 1 px Val( 2p) 1.12533 -0.07112 6 C 1 px Ryd( 3p) 0.00171 0.58836 7 C 1 py Val( 2p) 1.20645 -0.07180 8 C 1 py Ryd( 3p) 0.00140 0.62461 9 C 1 pz Val( 2p) 1.25379 -0.07410 10 C 1 pz Ryd( 3p) 0.00107 0.62638 11 C 1 dxy Ryd( 3d) 0.00081 2.44035 12 C 1 dxz Ryd( 3d) 0.00013 2.03949 13 C 1 dyz Ryd( 3d) 0.00094 2.54787 14 C 1 dx2y2 Ryd( 3d) 0.00024 2.13203 15 C 1 dz2 Ryd( 3d) 0.00059 2.37390 16 H 2 S Val( 1S) 0.76501 0.08486 17 H 2 S Ryd( 2S) 0.00074 0.65313 18 H 2 px Ryd( 2p) 0.00027 2.73859 19 H 2 py Ryd( 2p) 0.00018 2.58225 20 H 2 pz Ryd( 2p) 0.00008 2.33240 21 H 3 S Val( 1S) 0.76045 0.09646 22 H 3 S Ryd( 2S) 0.00148 0.65916 23 H 3 px Ryd( 2p) 0.00008 2.33397 24 H 3 py Ryd( 2p) 0.00018 2.56578 25 H 3 pz Ryd( 2p) 0.00025 2.78332 26 H 4 S Val( 1S) 0.76045 0.09647 27 H 4 S Ryd( 2S) 0.00148 0.65916 28 H 4 px Ryd( 2p) 0.00008 2.33397 29 H 4 py Ryd( 2p) 0.00018 2.56572 30 H 4 pz Ryd( 2p) 0.00025 2.78339 31 C 5 S Cor( 1S) 1.99933 -10.11257 32 C 5 S Val( 2S) 1.02788 -0.24266 33 C 5 S Ryd( 3S) 0.00255 1.19508 34 C 5 S Ryd( 4S) 0.00005 4.30866 35 C 5 px Val( 2p) 0.85840 -0.06384 36 C 5 px Ryd( 3p) 0.00119 0.57781 37 C 5 py Val( 2p) 0.98893 -0.06121 38 C 5 py Ryd( 3p) 0.00247 0.59440 39 C 5 pz Val( 2p) 1.21200 -0.07518 40 C 5 pz Ryd( 3p) 0.00144 0.71811 41 C 5 dxy Ryd( 3d) 0.00175 2.30381 42 C 5 dxz Ryd( 3d) 0.00096 2.01526 43 C 5 dyz Ryd( 3d) 0.00174 2.53446 44 C 5 dx2y2 Ryd( 3d) 0.00126 2.16102 45 C 5 dz2 Ryd( 3d) 0.00084 2.30695 46 H 6 S Val( 1S) 0.80390 0.06974 47 H 6 S Ryd( 2S) 0.00203 0.63850 48 H 6 px Ryd( 2p) 0.00009 2.31649 49 H 6 py Ryd( 2p) 0.00019 2.58805 50 H 6 pz Ryd( 2p) 0.00033 2.76236 51 H 7 S Val( 1S) 0.80389 0.06974 52 H 7 S Ryd( 2S) 0.00203 0.63849 53 H 7 px Ryd( 2p) 0.00009 2.31649 54 H 7 py Ryd( 2p) 0.00019 2.58808 55 H 7 pz Ryd( 2p) 0.00033 2.76231 56 O 8 S Cor( 1S) 1.99984 -18.95257 57 O 8 S Val( 2S) 1.69432 -0.86731 58 O 8 S Ryd( 3S) 0.00163 1.42917 59 O 8 S Ryd( 4S) 0.00000 3.68868 60 O 8 px Val( 2p) 1.41605 -0.25376 61 O 8 px Ryd( 3p) 0.00230 1.18563 62 O 8 py Val( 2p) 1.67868 -0.28331 63 O 8 py Ryd( 3p) 0.00091 1.07647 64 O 8 pz Val( 2p) 1.95982 -0.27835 65 O 8 pz Ryd( 3p) 0.00207 1.01318 66 O 8 dxy Ryd( 3d) 0.00135 2.76662 67 O 8 dxz Ryd( 3d) 0.00008 2.02209 68 O 8 dyz Ryd( 3d) 0.00181 1.96377 69 O 8 dx2y2 Ryd( 3d) 0.00144 2.19488 70 O 8 dz2 Ryd( 3d) 0.00081 2.29410 71 H 9 S Val( 1S) 0.52009 0.14717 72 H 9 S Ryd( 2S) 0.00132 0.61370 73 H 9 px Ryd( 2p) 0.00088 2.89694 74 H 9 py Ryd( 2p) 0.00090 2.57835 75 H 9 pz Ryd( 2p) 0.00108 2.30019 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.70961 1.99946 4.70272 0.00744 6.70961 H 2 0.23373 0.00000 0.76501 0.00127 0.76627 H 3 0.23757 0.00000 0.76045 0.00199 0.76243 H 4 0.23756 0.00000 0.76045 0.00199 0.76244 C 5 -0.10080 1.99933 4.08722 0.01426 6.10080 H 6 0.19346 0.00000 0.80390 0.00264 0.80654 H 7 0.19347 0.00000 0.80389 0.00264 0.80653 O 8 -0.76111 1.99984 6.74887 0.01240 8.76111 H 9 0.47573 0.00000 0.52009 0.00418 0.52427 ======================================================================= * Total * 0.00000 5.99862 19.95259 0.04879 26.00000 Natural Population -------------------------------------------------------- Core 5.99862 ( 99.9771% of 6) Valence 19.95259 ( 99.7630% of 20) Natural Minimal Basis 25.95121 ( 99.8124% of 26) Natural Rydberg Basis 0.04879 ( 0.1876% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.59) H 2 1S( 0.77) H 3 1S( 0.76) H 4 1S( 0.76) C 5 [core]2S( 1.03)2p( 3.06)3p( 0.01)3d( 0.01) H 6 1S( 0.80) H 7 1S( 0.80) O 8 [core]2S( 1.69)2p( 5.05)3p( 0.01)3d( 0.01) H 9 1S( 0.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 25.86383 0.13617 3 8 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99862 ( 99.977% of 6) Valence Lewis 19.86521 ( 99.326% of 20) ================== ============================ Total Lewis 25.86383 ( 99.476% of 26) ----------------------------------------------------- Valence non-Lewis 0.10852 ( 0.417% of 26) Rydberg non-Lewis 0.02765 ( 0.106% of 26) ================== ============================ Total non-Lewis 0.13617 ( 0.524% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98544) BD ( 1) C 1 - H 2 ( 61.58%) 0.7848* C 1 s( 23.86%)p 3.19( 76.09%)d 0.00( 0.05%) 0.0000 0.4885 0.0027 -0.0005 0.6797 0.0066 0.5466 -0.0121 0.0000 0.0000 0.0192 0.0000 0.0000 0.0024 -0.0114 ( 38.42%) 0.6198* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0002 -0.0172 -0.0126 0.0000 2. (1.98957) BD ( 1) C 1 - H 3 ( 62.02%) 0.7875* C 1 s( 24.20%)p 3.13( 75.76%)d 0.00( 0.05%) 0.0000 -0.4919 -0.0041 0.0004 -0.0526 -0.0104 0.5050 0.0022 0.7068 -0.0086 0.0009 0.0015 -0.0180 0.0057 -0.0112 ( 37.98%) 0.6163* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0019 0.0010 -0.0127 -0.0167 3. (1.98957) BD ( 1) C 1 - H 4 ( 62.02%) 0.7875* C 1 s( 24.20%)p 3.13( 75.76%)d 0.00( 0.05%) 0.0000 -0.4919 -0.0041 0.0004 -0.0526 -0.0104 0.5049 0.0022 -0.7068 0.0086 0.0009 -0.0015 0.0180 0.0057 -0.0112 ( 37.98%) 0.6163* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0019 0.0010 -0.0127 0.0167 4. (1.99175) BD ( 1) C 1 - C 5 ( 50.26%) 0.7090* C 1 s( 27.76%)p 2.60( 72.20%)d 0.00( 0.04%) 0.0003 0.5267 -0.0141 0.0014 -0.7289 -0.0118 0.4364 0.0062 0.0000 0.0000 -0.0158 0.0000 0.0000 0.0088 -0.0105 ( 49.74%) 0.7052* C 5 s( 28.93%)p 2.45( 71.02%)d 0.00( 0.05%) 0.0001 0.5378 -0.0122 0.0017 0.7188 -0.0001 -0.4400 -0.0008 0.0000 0.0000 -0.0180 0.0000 0.0000 0.0079 -0.0093 5. (1.98951) BD ( 1) C 5 - H 6 ( 60.40%) 0.7772* C 5 s( 25.14%)p 2.97( 74.79%)d 0.00( 0.06%) 0.0000 0.5012 0.0161 0.0002 -0.0728 -0.0032 0.4930 -0.0018 -0.7067 0.0127 -0.0033 0.0009 -0.0207 -0.0076 0.0122 ( 39.60%) 0.6293* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 0.0004 -0.0128 0.0178 6. (1.98951) BD ( 1) C 5 - H 7 ( 60.40%) 0.7772* C 5 s( 25.15%)p 2.97( 74.79%)d 0.00( 0.06%) 0.0000 0.5012 0.0161 0.0002 -0.0728 -0.0032 0.4930 -0.0018 0.7067 -0.0127 -0.0033 -0.0009 0.0207 -0.0076 0.0122 ( 39.60%) 0.6293* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 0.0004 -0.0128 -0.0178 7. (1.99589) BD ( 1) C 5 - O 8 ( 33.14%) 0.5757* C 5 s( 20.95%)p 3.76( 78.81%)d 0.01( 0.24%) 0.0000 0.4559 -0.0408 -0.0036 -0.6855 -0.0281 -0.5626 -0.0281 0.0000 0.0000 0.0415 0.0000 0.0000 0.0091 -0.0246 ( 66.86%) 0.8177* O 8 s( 29.55%)p 2.38( 70.37%)d 0.00( 0.08%) 0.0001 0.5435 -0.0078 -0.0008 0.6051 0.0064 0.5810 -0.0006 0.0000 0.0000 0.0186 0.0000 0.0000 -0.0133 -0.0170 8. (1.98949) BD ( 1) O 8 - H 9 ( 74.00%) 0.8602* O 8 s( 19.93%)p 4.01( 79.99%)d 0.00( 0.08%) 0.0001 -0.4459 0.0221 -0.0002 0.7940 0.0339 -0.4101 0.0102 -0.0001 0.0000 0.0234 0.0000 0.0000 0.0040 0.0147 ( 26.00%) 0.5099* H 9 s( 99.81%)p 0.00( 0.19%) -0.9990 0.0026 -0.0390 0.0194 0.0000 9. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99932) CR ( 1) C 5 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 11. (1.99984) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.98249) LP ( 1) O 8 s( 50.56%)p 0.98( 49.38%)d 0.00( 0.06%) 0.0000 0.7109 0.0138 0.0003 0.0360 -0.0047 -0.7018 0.0070 -0.0001 0.0000 0.0052 0.0000 0.0000 0.0224 0.0066 13. (1.96200) LP ( 2) O 8 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9994 -0.0145 0.0000 -0.0044 0.0297 0.0000 0.0000 14. (0.00231) RY*( 1) C 1 s( 1.94%)p48.34( 93.83%)d 2.18( 4.23%) 0.0000 -0.0016 0.1391 -0.0079 -0.0015 0.7102 0.0142 0.6586 0.0000 0.0000 -0.1091 0.0000 0.0000 -0.1682 0.0459 15. (0.00114) RY*( 2) C 1 s( 0.00%)p 1.00( 78.83%)d 0.27( 21.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 0.8877 0.0000 -0.3210 0.3296 0.0000 0.0000 16. (0.00039) RY*( 3) C 1 s( 43.35%)p 1.27( 55.10%)d 0.04( 1.55%) 0.0000 -0.0046 0.6583 -0.0092 -0.0192 0.4288 0.0095 -0.6055 0.0000 0.0000 -0.1114 0.0000 0.0000 0.0534 -0.0160 17. (0.00020) RY*( 4) C 1 s( 45.95%)p 0.95( 43.51%)d 0.23( 10.54%) 0.0000 0.0071 0.6524 0.1838 0.0124 -0.5369 0.0015 0.3830 0.0000 0.0000 -0.3234 0.0000 0.0000 -0.0281 -0.0043 18. (0.00008) RY*( 5) C 1 s( 0.00%)p 1.00( 19.75%)d 4.06( 80.25%) 19. (0.00006) RY*( 6) C 1 s( 13.71%)p 0.22( 2.98%)d 6.08( 83.31%) 20. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 1.48%)d66.55( 98.52%) 21. (0.00000) RY*( 8) C 1 s( 93.10%)p 0.03( 2.71%)d 0.05( 4.19%) 22. (0.00000) RY*( 9) C 1 s( 1.80%)p 1.02( 1.83%)d53.65( 96.37%) 23. (0.00000) RY*(10) C 1 s( 0.13%)p 1.34( 0.18%)d99.99( 99.68%) 24. (0.00074) RY*( 1) H 2 s( 99.26%)p 0.01( 0.74%) -0.0001 0.9963 -0.0593 0.0622 0.0000 25. (0.00008) RY*( 2) H 2 s( 0.74%)p99.99( 99.26%) 26. (0.00008) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 27. (0.00001) RY*( 4) H 2 s( 0.05%)p99.99( 99.95%) 28. (0.00149) RY*( 1) H 3 s( 99.37%)p 0.01( 0.63%) -0.0017 0.9969 -0.0750 0.0116 -0.0226 29. (0.00007) RY*( 2) H 3 s( 0.57%)p99.99( 99.43%) 30. (0.00008) RY*( 3) H 3 s( 0.05%)p99.99( 99.95%) 31. (0.00001) RY*( 4) H 3 s( 0.05%)p99.99( 99.95%) 32. (0.00149) RY*( 1) H 4 s( 99.37%)p 0.01( 0.63%) -0.0017 0.9969 -0.0751 0.0116 0.0226 33. (0.00007) RY*( 2) H 4 s( 0.57%)p99.99( 99.43%) 34. (0.00008) RY*( 3) H 4 s( 0.05%)p99.99( 99.95%) 35. (0.00001) RY*( 4) H 4 s( 0.05%)p99.99( 99.95%) 36. (0.00263) RY*( 1) C 5 s( 28.30%)p 1.88( 53.33%)d 0.65( 18.37%) 0.0000 0.0149 0.5248 -0.0859 -0.0157 -0.0203 -0.0374 0.7288 0.0000 0.0000 0.1547 0.0000 0.0000 -0.3995 0.0149 37. (0.00179) RY*( 2) C 5 s( 0.00%)p 1.00( 32.46%)d 2.08( 67.54%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 -0.0002 0.5697 0.0000 0.7248 0.3874 0.0002 0.0000 38. (0.00142) RY*( 3) C 5 s( 4.40%)p11.18( 49.21%)d10.54( 46.38%) 0.0000 -0.0130 0.2031 0.0509 0.0171 -0.4543 -0.0074 -0.5343 0.0000 0.0001 0.0438 0.0003 0.0002 -0.6771 0.0591 39. (0.00119) RY*( 4) C 5 s( 0.00%)p 1.00( 42.82%)d 1.34( 57.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0335 -0.6535 0.0000 0.1141 0.7475 0.0001 0.0000 40. (0.00059) RY*( 5) C 5 s( 9.22%)p 5.11( 47.15%)d 4.73( 43.63%) 0.0000 0.0150 0.2998 0.0460 -0.0404 0.6565 -0.0400 -0.1930 0.0000 0.0000 -0.5870 0.0000 0.0000 -0.2150 0.2134 41. (0.00023) RY*( 6) C 5 s( 2.86%)p13.24( 37.88%)d20.71( 59.26%) 0.0000 0.0012 0.0462 0.1627 0.0234 0.5710 0.0111 -0.2282 0.0000 0.0000 0.7285 0.0000 -0.0001 -0.1469 -0.2008 42. (0.00004) RY*( 7) C 5 s( 61.24%)p 0.12( 7.55%)d 0.51( 31.22%) 43. (0.00000) RY*( 8) C 5 s( 91.04%)p 0.06( 5.20%)d 0.04( 3.76%) 44. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 24.81%)d 3.03( 75.19%) 45. (0.00000) RY*(10) C 5 s( 2.77%)p 0.07( 0.19%)d35.05( 97.04%) 46. (0.00206) RY*( 1) H 6 s( 99.34%)p 0.01( 0.66%) -0.0044 0.9967 -0.0046 -0.0266 -0.0765 47. (0.00012) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 0.0024 0.0336 -0.7689 0.5712 0.2853 48. (0.00007) RY*( 3) H 6 s( 0.43%)p99.99( 99.57%) 49. (0.00001) RY*( 4) H 6 s( 0.16%)p99.99( 99.84%) 50. (0.00206) RY*( 1) H 7 s( 99.34%)p 0.01( 0.66%) -0.0044 0.9967 -0.0046 -0.0266 0.0765 51. (0.00012) RY*( 2) H 7 s( 0.11%)p99.99( 99.89%) 0.0024 0.0336 -0.7688 0.5713 -0.2855 52. (0.00007) RY*( 3) H 7 s( 0.43%)p99.99( 99.57%) 53. (0.00001) RY*( 4) H 7 s( 0.16%)p99.99( 99.84%) 54. (0.00176) RY*( 1) O 8 s( 0.00%)p 1.00( 94.08%)d 0.06( 5.92%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0088 0.9699 0.0000 0.1386 0.1999 0.0001 0.0000 55. (0.00162) RY*( 2) O 8 s( 23.57%)p 2.71( 63.82%)d 0.53( 12.61%) 0.0000 -0.0031 0.4851 -0.0196 0.0001 -0.5280 0.0068 0.5995 0.0000 0.0002 0.1117 0.0000 0.0000 -0.3292 0.0725 56. (0.00022) RY*( 3) O 8 s( 50.40%)p 0.93( 46.76%)d 0.06( 2.85%) 0.0000 -0.0019 0.7081 0.0502 0.0029 -0.1957 0.0103 -0.6551 0.0000 0.0000 -0.0132 0.0000 0.0000 0.1350 -0.1003 57. (0.00002) RY*( 4) O 8 s( 17.73%)p 3.62( 64.26%)d 1.02( 18.01%) 58. (0.00000) RY*( 5) O 8 s( 99.69%)p 0.00( 0.25%)d 0.00( 0.06%) 59. (0.00001) RY*( 6) O 8 s( 3.62%)p 1.77( 6.40%)d24.83( 89.98%) 60. (0.00000) RY*( 7) O 8 s( 0.00%)p 1.00( 2.00%)d48.89( 98.00%) 61. (0.00001) RY*( 8) O 8 s( 0.00%)p 1.00( 4.01%)d23.97( 95.99%) 62. (0.00000) RY*( 9) O 8 s( 2.67%)p 4.95( 13.23%)d31.45( 84.10%) 63. (0.00000) RY*(10) O 8 s( 2.29%)p 2.42( 5.53%)d40.33( 92.19%) 64. (0.00137) RY*( 1) H 9 s( 96.31%)p 0.04( 3.69%) 0.0109 0.9813 -0.1607 0.1051 0.0000 65. (0.00108) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 1.0000 66. (0.00075) RY*( 3) H 9 s( 0.24%)p99.99( 99.76%) -0.0056 0.0485 -0.3227 -0.9452 -0.0001 67. (0.00000) RY*( 4) H 9 s( 3.64%)p26.47( 96.36%) 68. (0.00429) BD*( 1) C 1 - H 2 ( 38.42%) 0.6198* C 1 s( 23.86%)p 3.19( 76.09%)d 0.00( 0.05%) 0.0000 -0.4885 -0.0027 0.0005 -0.6797 -0.0066 -0.5466 0.0121 0.0000 0.0000 -0.0192 0.0000 0.0000 -0.0024 0.0114 ( 61.58%) -0.7848* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0002 0.0172 0.0126 0.0000 69. (0.00836) BD*( 1) C 1 - H 3 ( 37.98%) 0.6163* C 1 s( 24.20%)p 3.13( 75.76%)d 0.00( 0.05%) 0.0000 0.4919 0.0041 -0.0004 0.0526 0.0104 -0.5050 -0.0022 -0.7068 0.0086 -0.0009 -0.0015 0.0180 -0.0057 0.0112 ( 62.02%) -0.7875* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0019 -0.0010 0.0127 0.0167 70. (0.00836) BD*( 1) C 1 - H 4 ( 37.98%) 0.6163* C 1 s( 24.20%)p 3.13( 75.76%)d 0.00( 0.05%) 0.0000 0.4919 0.0041 -0.0004 0.0526 0.0104 -0.5049 -0.0022 0.7068 -0.0086 -0.0009 0.0015 -0.0180 -0.0057 0.0112 ( 62.02%) -0.7875* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0019 -0.0010 0.0127 -0.0167 71. (0.01241) BD*( 1) C 1 - C 5 ( 49.74%) 0.7052* C 1 s( 27.76%)p 2.60( 72.20%)d 0.00( 0.04%) -0.0003 -0.5267 0.0141 -0.0014 0.7289 0.0118 -0.4364 -0.0062 0.0000 0.0000 0.0158 0.0000 0.0000 -0.0088 0.0105 ( 50.26%) -0.7090* C 5 s( 28.93%)p 2.45( 71.02%)d 0.00( 0.05%) -0.0001 -0.5378 0.0122 -0.0017 -0.7188 0.0001 0.4400 0.0008 0.0000 0.0000 0.0180 0.0000 0.0000 -0.0079 0.0093 72. (0.02717) BD*( 1) C 5 - H 6 ( 39.60%) 0.6293* C 5 s( 25.14%)p 2.97( 74.79%)d 0.00( 0.06%) 0.0000 -0.5012 -0.0161 -0.0002 0.0728 0.0032 -0.4930 0.0018 0.7067 -0.0127 0.0033 -0.0009 0.0207 0.0076 -0.0122 ( 60.40%) -0.7772* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 -0.0004 0.0128 -0.0178 73. (0.02717) BD*( 1) C 5 - H 7 ( 39.60%) 0.6293* C 5 s( 25.15%)p 2.97( 74.79%)d 0.00( 0.06%) 0.0000 -0.5012 -0.0161 -0.0002 0.0728 0.0032 -0.4930 0.0018 -0.7067 0.0127 0.0033 0.0009 -0.0207 0.0076 -0.0122 ( 60.40%) -0.7772* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 -0.0004 0.0128 0.0178 74. (0.01573) BD*( 1) C 5 - O 8 ( 66.86%) 0.8177* C 5 s( 20.95%)p 3.76( 78.81%)d 0.01( 0.24%) 0.0000 0.4559 -0.0408 -0.0036 -0.6855 -0.0281 -0.5626 -0.0281 0.0000 0.0000 0.0415 0.0000 0.0000 0.0091 -0.0246 ( 33.14%) -0.5757* O 8 s( 29.55%)p 2.38( 70.37%)d 0.00( 0.08%) 0.0001 0.5435 -0.0078 -0.0008 0.6051 0.0064 0.5810 -0.0006 0.0000 0.0000 0.0186 0.0000 0.0000 -0.0133 -0.0170 75. (0.00503) BD*( 1) O 8 - H 9 ( 26.00%) 0.5099* O 8 s( 19.93%)p 4.01( 79.99%)d 0.00( 0.08%) -0.0001 0.4459 -0.0221 0.0002 -0.7940 -0.0339 0.4101 -0.0102 0.0001 0.0000 -0.0234 0.0000 0.0000 -0.0040 -0.0147 ( 74.00%) -0.8602* H 9 s( 99.81%)p 0.00( 0.19%) 0.9990 -0.0026 0.0390 -0.0194 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 ======================================================================================== 4. BD ( 1) C 1 - C 5 90.0 149.5 -- -- -- 90.0 328.5 1.0 5. BD ( 1) C 5 - H 6 143.6 94.4 144.4 98.8 2.7 -- -- -- 6. BD ( 1) C 5 - H 7 36.4 94.4 35.6 98.8 2.7 -- -- -- 7. BD ( 1) C 5 - O 8 90.0 221.7 90.0 219.6 2.1 90.0 43.5 1.8 8. BD ( 1) O 8 - H 9 90.0 149.6 90.0 154.2 4.6 -- -- -- 12. LP ( 1) O 8 -- -- 90.0 272.6 -- -- -- -- 13. LP ( 2) O 8 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 74. BD*( 1) C 5 - O 8 3.87 0.80 0.050 2. BD ( 1) C 1 - H 3 / 73. BD*( 1) C 5 - H 7 2.62 0.94 0.044 2. BD ( 1) C 1 - H 3 / 74. BD*( 1) C 5 - O 8 0.51 0.79 0.018 3. BD ( 1) C 1 - H 4 / 72. BD*( 1) C 5 - H 6 2.62 0.94 0.044 3. BD ( 1) C 1 - H 4 / 74. BD*( 1) C 5 - O 8 0.51 0.79 0.018 4. BD ( 1) C 1 - C 5 / 55. RY*( 2) O 8 0.89 1.86 0.036 4. BD ( 1) C 1 - C 5 / 75. BD*( 1) O 8 - H 9 1.90 1.06 0.040 5. BD ( 1) C 5 - H 6 / 54. RY*( 1) O 8 0.72 1.53 0.030 5. BD ( 1) C 5 - H 6 / 70. BD*( 1) C 1 - H 4 2.89 0.97 0.047 6. BD ( 1) C 5 - H 7 / 54. RY*( 1) O 8 0.72 1.53 0.030 6. BD ( 1) C 5 - H 7 / 69. BD*( 1) C 1 - H 3 2.89 0.97 0.047 7. BD ( 1) C 5 - O 8 / 68. BD*( 1) C 1 - H 2 1.44 1.25 0.038 8. BD ( 1) O 8 - H 9 / 38. RY*( 3) C 5 1.02 2.04 0.041 8. BD ( 1) O 8 - H 9 / 71. BD*( 1) C 1 - C 5 2.84 1.09 0.050 9. CR ( 1) C 1 / 36. RY*( 1) C 5 0.60 11.13 0.073 10. CR ( 1) C 5 / 16. RY*( 3) C 1 1.07 11.00 0.097 10. CR ( 1) C 5 / 74. BD*( 1) C 5 - O 8 1.12 10.42 0.097 11. CR ( 1) O 8 / 36. RY*( 1) C 5 0.90 20.04 0.120 11. CR ( 1) O 8 / 38. RY*( 3) C 5 0.54 20.31 0.093 11. CR ( 1) O 8 / 40. RY*( 5) C 5 0.64 20.33 0.101 12. LP ( 1) O 8 / 36. RY*( 1) C 5 2.17 1.67 0.054 12. LP ( 1) O 8 / 66. RY*( 3) H 9 0.81 3.01 0.044 12. LP ( 1) O 8 / 71. BD*( 1) C 1 - C 5 1.05 0.99 0.029 12. LP ( 1) O 8 / 72. BD*( 1) C 5 - H 6 1.11 1.04 0.030 12. LP ( 1) O 8 / 73. BD*( 1) C 5 - H 7 1.11 1.04 0.030 13. LP ( 2) O 8 / 37. RY*( 2) C 5 1.19 1.91 0.043 13. LP ( 2) O 8 / 65. RY*( 2) H 9 1.92 2.58 0.063 13. LP ( 2) O 8 / 72. BD*( 1) C 5 - H 6 6.17 0.73 0.060 13. LP ( 2) O 8 / 73. BD*( 1) C 5 - H 7 6.17 0.73 0.060 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H6O) 1. BD ( 1) C 1 - H 2 1.98544 -0.49004 74(v) 2. BD ( 1) C 1 - H 3 1.98957 -0.48553 73(v),74(v) 3. BD ( 1) C 1 - H 4 1.98957 -0.48553 72(v),74(v) 4. BD ( 1) C 1 - C 5 1.99175 -0.59866 75(v),55(v) 5. BD ( 1) C 5 - H 6 1.98951 -0.49970 70(v),54(v) 6. BD ( 1) C 5 - H 7 1.98951 -0.49971 69(v),54(v) 7. BD ( 1) C 5 - O 8 1.99589 -0.79131 68(v) 8. BD ( 1) O 8 - H 9 1.98949 -0.69018 71(v),38(v) 9. CR ( 1) C 1 1.99946 -10.04285 36(v) 10. CR ( 1) C 5 1.99932 -10.11250 74(g),16(v) 11. CR ( 1) O 8 1.99984 -18.95264 36(v),40(v),38(v) 12. LP ( 1) O 8 1.98249 -0.58894 36(v),73(v),72(v),71(v) 66(v) 13. LP ( 2) O 8 1.96200 -0.27959 72(v),73(v),65(v),37(v) 14. RY*( 1) C 1 0.00231 0.75640 15. RY*( 2) C 1 0.00114 0.99358 16. RY*( 3) C 1 0.00039 0.88369 17. RY*( 4) C 1 0.00020 1.16766 18. RY*( 5) C 1 0.00008 2.08774 19. RY*( 6) C 1 0.00006 2.37875 20. RY*( 7) C 1 0.00000 2.12764 21. RY*( 8) C 1 0.00000 4.05713 22. RY*( 9) C 1 0.00000 2.15477 23. RY*( 10) C 1 0.00000 2.33171 24. RY*( 1) H 2 0.00074 0.66724 25. RY*( 2) H 2 0.00008 2.29074 26. RY*( 3) H 2 0.00008 2.33240 27. RY*( 4) H 2 0.00001 3.01177 28. RY*( 1) H 3 0.00149 0.66709 29. RY*( 2) H 3 0.00007 2.32174 30. RY*( 3) H 3 0.00008 2.32906 31. RY*( 4) H 3 0.00001 3.01902 32. RY*( 1) H 4 0.00149 0.66709 33. RY*( 2) H 4 0.00007 2.32174 34. RY*( 3) H 4 0.00008 2.32906 35. RY*( 4) H 4 0.00001 3.01903 36. RY*( 1) C 5 0.00263 1.08392 37. RY*( 2) C 5 0.00179 1.62758 38. RY*( 3) C 5 0.00142 1.35344 39. RY*( 4) C 5 0.00119 1.81484 40. RY*( 5) C 5 0.00059 1.37281 41. RY*( 6) C 5 0.00023 1.70813 42. RY*( 7) C 5 0.00004 1.72995 43. RY*( 8) C 5 0.00000 3.89786 44. RY*( 9) C 5 0.00000 1.81930 45. RY*( 10) C 5 0.00000 2.27799 46. RY*( 1) H 6 0.00206 0.63827 47. RY*( 2) H 6 0.00012 2.33724 48. RY*( 3) H 6 0.00007 2.38683 49. RY*( 4) H 6 0.00001 2.93565 50. RY*( 1) H 7 0.00206 0.63826 51. RY*( 2) H 7 0.00012 2.33723 52. RY*( 3) H 7 0.00007 2.38682 53. RY*( 4) H 7 0.00001 2.93565 54. RY*( 1) O 8 0.00176 1.03455 55. RY*( 2) O 8 0.00162 1.25808 56. RY*( 3) O 8 0.00022 1.51603 57. RY*( 4) O 8 0.00002 1.35765 58. RY*( 5) O 8 0.00000 3.69690 59. RY*( 6) O 8 0.00001 2.61873 60. RY*( 7) O 8 0.00000 2.02183 61. RY*( 8) O 8 0.00001 1.94389 62. RY*( 9) O 8 0.00000 2.02902 63. RY*( 10) O 8 0.00000 2.15438 64. RY*( 1) H 9 0.00137 0.76555 65. RY*( 2) H 9 0.00108 2.30019 66. RY*( 3) H 9 0.00075 2.41972 67. RY*( 4) H 9 0.00000 2.88496 68. BD*( 1) C 1 - H 2 0.00429 0.46100 69. BD*( 1) C 1 - H 3 0.00836 0.46834 70. BD*( 1) C 1 - H 4 0.00836 0.46834 71. BD*( 1) C 1 - C 5 0.01241 0.40279 72. BD*( 1) C 5 - H 6 0.02717 0.45060 73. BD*( 1) C 5 - H 7 0.02717 0.45059 74. BD*( 1) C 5 - O 8 0.01573 0.30649 75. BD*( 1) O 8 - H 9 0.00503 0.46585 ------------------------------- Total Lewis 25.86383 ( 99.4763%) Valence non-Lewis 0.10852 ( 0.4174%) Rydberg non-Lewis 0.02765 ( 0.1064%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0015 0.0017 0.0019 7.2273 8.1629 24.1329 Low frequencies --- 252.3142 296.1367 416.9609 Diagonal vibrational polarizability: 3.9335220 2.0780118 43.7824168 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 -- 252.3130 296.1320 416.9609 Red. masses -- 1.1524 1.0684 2.6272 Frc consts -- 0.0432 0.0552 0.2691 IR Inten -- 36.3411 91.1240 11.1098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.03 0.19 0.05 0.00 2 1 0.00 0.00 0.51 0.00 0.00 -0.30 -0.09 0.41 0.00 3 1 0.27 0.34 -0.24 -0.18 -0.14 0.06 0.49 0.10 -0.01 4 1 -0.27 -0.34 -0.24 0.18 0.14 0.06 0.49 0.10 0.01 5 6 0.00 0.00 -0.05 0.00 0.00 0.06 0.02 -0.19 0.00 6 1 -0.03 -0.08 -0.10 -0.01 0.03 0.09 0.07 -0.17 0.01 7 1 0.03 0.08 -0.10 0.01 -0.03 0.09 0.07 -0.17 -0.01 8 8 0.00 0.00 0.09 0.00 0.00 0.03 -0.22 0.06 0.00 9 1 0.00 0.00 -0.45 0.00 0.00 -0.88 -0.05 0.35 0.00 4 5 6 A A A Frequencies -- 825.5856 908.7572 1037.4498 Red. masses -- 1.0792 2.1840 2.1271 Frc consts -- 0.4334 1.0627 1.3489 IR Inten -- 0.0287 10.0602 55.6608 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.21 0.01 0.00 -0.09 0.17 0.00 2 1 0.00 0.00 0.18 0.64 -0.53 0.00 0.15 -0.15 0.00 3 1 0.35 -0.28 0.19 -0.17 -0.10 0.05 -0.45 0.10 0.03 4 1 -0.35 0.28 0.19 -0.17 -0.10 -0.05 -0.45 0.10 -0.03 5 6 0.00 0.00 -0.06 -0.01 0.16 0.00 0.20 -0.09 0.00 6 1 -0.27 0.35 0.22 -0.20 0.12 0.00 0.10 -0.12 0.00 7 1 0.27 -0.35 0.22 -0.20 0.12 0.00 0.10 -0.12 0.00 8 8 0.00 0.00 0.02 -0.14 -0.09 0.00 -0.06 -0.08 0.00 9 1 0.00 0.00 -0.03 -0.13 -0.07 0.00 0.29 0.54 0.00 7 8 9 A A A Frequencies -- 1121.1007 1189.1425 1280.0988 Red. masses -- 2.3174 1.5103 1.2501 Frc consts -- 1.7161 1.2583 1.2069 IR Inten -- 25.3053 4.7878 85.0641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.00 0.00 0.00 -0.11 -0.02 -0.08 0.00 2 1 -0.35 0.30 0.00 0.00 0.00 0.21 -0.15 0.09 0.00 3 1 0.22 0.08 -0.07 0.24 -0.24 0.09 0.22 0.02 -0.05 4 1 0.22 0.08 0.07 -0.24 0.24 0.09 0.22 0.02 0.05 5 6 0.19 0.19 0.00 0.00 0.00 0.17 0.00 0.09 0.00 6 1 0.41 0.15 -0.02 -0.24 -0.50 -0.17 -0.32 0.09 0.01 7 1 0.41 0.15 0.02 0.24 0.50 -0.17 -0.32 0.09 -0.01 8 8 -0.12 -0.12 0.00 0.00 0.00 -0.05 0.01 -0.07 0.00 9 1 -0.26 -0.34 0.00 0.00 0.00 0.01 0.42 0.66 0.00 10 11 12 A A A Frequencies -- 1303.6680 1414.2058 1470.6829 Red. masses -- 1.1160 1.2332 1.4561 Frc consts -- 1.1175 1.4532 1.8556 IR Inten -- 0.0629 0.4326 15.8097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.11 0.07 0.00 -0.08 0.01 0.00 2 1 0.00 0.00 -0.12 0.35 -0.48 0.00 0.10 -0.21 0.00 3 1 -0.18 0.18 -0.06 0.45 -0.13 0.17 0.22 0.06 -0.01 4 1 0.18 -0.18 -0.06 0.45 -0.13 -0.17 0.22 0.06 0.01 5 6 0.00 0.00 -0.03 -0.05 0.00 0.00 0.17 -0.04 0.00 6 1 -0.65 -0.05 -0.01 0.24 0.00 -0.02 -0.55 -0.03 0.06 7 1 0.65 0.05 -0.01 0.24 0.00 0.02 -0.55 -0.03 -0.06 8 8 0.00 0.00 -0.03 0.01 -0.02 0.00 -0.01 0.05 0.00 9 1 0.00 0.00 -0.01 0.07 0.10 0.00 -0.23 -0.35 0.00 13 14 15 A A A Frequencies -- 1497.9749 1516.7396 1546.5500 Red. masses -- 1.0403 1.0459 1.0896 Frc consts -- 1.3754 1.4176 1.5354 IR Inten -- 4.1465 2.6702 2.7673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.01 0.05 0.00 0.00 -0.01 0.00 2 1 0.00 0.00 0.71 -0.18 0.25 0.00 0.08 -0.11 0.00 3 1 -0.46 -0.16 0.05 -0.04 -0.49 0.37 0.00 0.18 -0.14 4 1 0.46 0.16 0.05 -0.04 -0.49 -0.37 0.00 0.18 0.14 5 6 0.00 0.00 -0.02 0.03 -0.01 0.00 -0.01 -0.08 0.00 6 1 -0.02 0.04 0.00 -0.08 0.21 0.15 0.07 0.52 0.40 7 1 0.02 -0.04 0.00 -0.08 0.21 -0.15 0.07 0.52 -0.40 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 16 17 18 A A A Frequencies -- 2973.0100 2998.8480 3051.1678 Red. masses -- 1.0555 1.1078 1.0352 Frc consts -- 5.4965 5.8699 5.6779 IR Inten -- 72.4424 75.0288 15.4348 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.02 0.00 2 1 0.03 0.03 0.00 0.00 0.00 0.00 -0.47 -0.39 0.00 3 1 0.00 0.00 0.01 0.00 0.04 0.06 -0.02 0.32 0.46 4 1 0.00 0.00 -0.01 0.00 -0.04 0.06 -0.02 0.32 -0.46 5 6 -0.01 0.06 0.00 0.00 0.00 0.09 0.00 0.00 0.00 6 1 0.03 -0.39 0.58 -0.05 0.41 -0.56 0.00 -0.01 0.01 7 1 0.03 -0.39 -0.58 0.05 -0.41 -0.56 0.00 -0.01 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3126.0629 3131.2212 3820.4806 Red. masses -- 1.1024 1.1036 1.0665 Frc consts -- 6.3470 6.3752 9.1714 IR Inten -- 29.8028 32.4325 11.5817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 0.00 0.00 0.00 0.09 0.00 0.00 0.00 2 1 0.61 0.49 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 1 -0.03 0.24 0.36 0.04 -0.41 -0.56 0.00 0.00 0.00 4 1 -0.03 0.24 -0.36 -0.04 0.42 -0.56 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.02 -0.03 -0.01 0.04 -0.06 0.00 0.00 0.00 7 1 0.00 0.02 0.03 0.01 -0.04 -0.06 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.87 0.49 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 46.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 51.58102 192.80409 221.76289 X 0.99910 -0.04253 0.00000 Y 0.04253 0.99910 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.67918 0.44923 0.39057 Rotational constants (GHZ): 34.98847 9.36049 8.13816 Zero-point vibrational energy 210412.1 (Joules/Mol) 50.28969 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 363.02 426.07 599.91 1187.83 1307.50 (Kelvin) 1492.66 1613.01 1710.91 1841.77 1875.69 2034.72 2115.98 2155.25 2182.25 2225.14 4277.49 4314.67 4389.94 4497.70 4505.12 5496.81 Zero-point correction= 0.080142 (Hartree/Particle) Thermal correction to Energy= 0.084421 Thermal correction to Enthalpy= 0.085365 Thermal correction to Gibbs Free Energy= 0.054767 Sum of electronic and zero-point Energies= -154.966066 Sum of electronic and thermal Energies= -154.961787 Sum of electronic and thermal Enthalpies= -154.960843 Sum of electronic and thermal Free Energies= -154.991441 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.975 13.444 64.400 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.406 Rotational 0.889 2.981 22.316 Vibrational 51.197 7.482 4.678 Vibration 1 0.664 1.759 1.714 Vibration 2 0.690 1.681 1.439 Vibration 3 0.780 1.433 0.902 Q Log10(Q) Ln(Q) Total Bot 0.644367D-25 -25.190867 -58.004114 Total V=0 0.469559D+12 11.671690 26.875060 Vib (Bot) 0.312144D-36 -36.505645 -84.057354 Vib (Bot) 1 0.772679D+00 -0.112001 -0.257891 Vib (Bot) 2 0.643594D+00 -0.191388 -0.440687 Vib (Bot) 3 0.422093D+00 -0.374592 -0.862529 Vib (V=0) 0.227464D+01 0.356912 0.821820 Vib (V=0) 1 0.142034D+01 0.152394 0.350899 Vib (V=0) 2 0.131499D+01 0.118923 0.273831 Vib (V=0) 3 0.115434D+01 0.062334 0.143530 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122796D+08 7.089185 16.323451 Rotational 0.168110D+05 4.225594 9.729790 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171491 -0.000106231 -0.000002312 2 1 -0.000049792 0.000117203 -0.000000036 3 1 -0.000027495 -0.000042264 -0.000067862 4 1 -0.000024112 -0.000041039 0.000065965 5 6 -0.000150676 0.000137529 0.000006255 6 1 0.000074321 0.000004300 -0.000071368 7 1 0.000078491 0.000006046 0.000071126 8 8 -0.000189770 -0.000167250 -0.000002317 9 1 0.000117542 0.000091707 0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189770 RMS 0.000090358 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000167200 RMS 0.000060485 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 --- 0.00233 0.00323 0.04480 0.04550 0.05147 Eigenvalues --- 0.06398 0.10262 0.12072 0.12564 0.13538 Eigenvalues --- 0.16272 0.16687 0.24439 0.30531 0.31205 Eigenvalues --- 0.31470 0.34025 0.34047 0.34718 0.38628 Eigenvalues --- 0.52569 Angle between quadratic step and forces= 36.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045307 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06885 -0.00013 0.00000 -0.00038 -0.00038 2.06847 R2 2.06742 -0.00008 0.00000 -0.00024 -0.00024 2.06718 R3 2.06741 -0.00008 0.00000 -0.00023 -0.00023 2.06718 R4 2.87080 0.00007 0.00000 0.00035 0.00035 2.87116 R5 2.08316 -0.00008 0.00000 -0.00023 -0.00023 2.08293 R6 2.08316 -0.00009 0.00000 -0.00023 -0.00023 2.08293 R7 2.69207 -0.00005 0.00000 -0.00052 -0.00052 2.69155 R8 1.82463 -0.00012 0.00000 -0.00026 -0.00026 1.82437 A1 1.89527 0.00000 0.00000 0.00003 0.00003 1.89530 A2 1.89527 0.00000 0.00000 0.00003 0.00003 1.89530 A3 1.93168 -0.00001 0.00000 -0.00033 -0.00033 1.93134 A4 1.88792 0.00000 0.00000 0.00004 0.00004 1.88795 A5 1.92634 0.00000 0.00000 0.00011 0.00011 1.92646 A6 1.92633 0.00001 0.00000 0.00013 0.00013 1.92646 A7 1.91745 -0.00007 0.00000 -0.00063 -0.00063 1.91682 A8 1.91750 -0.00007 0.00000 -0.00068 -0.00068 1.91682 A9 1.88154 0.00010 0.00000 0.00055 0.00055 1.88208 A10 1.86942 0.00002 0.00000 -0.00012 -0.00012 1.86930 A11 1.93912 0.00001 0.00000 0.00043 0.00043 1.93955 A12 1.93914 0.00001 0.00000 0.00042 0.00042 1.93955 A13 1.88375 0.00017 0.00000 0.00103 0.00103 1.88478 D1 1.02613 -0.00003 0.00000 -0.00044 -0.00044 1.02569 D2 -1.02617 0.00003 0.00000 0.00049 0.00048 -1.02569 D3 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14159 D4 -1.07247 -0.00003 0.00000 -0.00034 -0.00034 -1.07281 D5 -3.12477 0.00003 0.00000 0.00059 0.00059 -3.12418 D6 1.04295 0.00000 0.00000 0.00015 0.00015 1.04310 D7 3.12473 -0.00003 0.00000 -0.00054 -0.00054 3.12418 D8 1.07242 0.00003 0.00000 0.00039 0.00039 1.07281 D9 -1.04304 0.00000 0.00000 -0.00005 -0.00005 -1.04310 D10 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D11 -1.03983 -0.00002 0.00000 -0.00008 -0.00008 -1.03992 D12 1.03959 0.00002 0.00000 0.00032 0.00032 1.03992 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001044 0.001800 YES RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-3.129316D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.094 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.094 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.5192 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.1024 -DE/DX = -0.0001 ! ! R6 R(5,7) 1.1024 -DE/DX = -0.0001 ! ! R7 R(5,8) 1.4246 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9656 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 108.5911 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5913 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.677 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1696 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.3713 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.3705 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.8618 -DE/DX = -0.0001 ! ! A8 A(1,5,7) 109.8646 -DE/DX = -0.0001 ! ! A9 A(1,5,8) 107.8043 -DE/DX = 0.0001 ! ! A10 A(6,5,7) 107.1097 -DE/DX = 0.0 ! ! A11 A(6,5,8) 111.1034 -DE/DX = 0.0 ! ! A12 A(7,5,8) 111.1044 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.9312 -DE/DX = 0.0002 ! ! D1 D(2,1,5,6) 58.7929 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -58.7954 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -180.0026 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -61.448 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -179.0363 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) 59.7564 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 179.0336 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 61.4453 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) -59.762 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) 179.9952 -DE/DX = 0.0 ! ! D11 D(6,5,8,9) -59.5779 -DE/DX = 0.0 ! ! D12 D(7,5,8,9) 59.5644 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|RB3LYP|6-31G(d,p)|C2H6O1|EW515|18- Feb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Title Card Required||0,1|C,-1.8093042148,0.3839534786,0. 0000184756|H,-1.4190685766,-0.6389219624,-0.0012341916|H,-1.4302097964 ,0.9008061914,0.8866140345|H,-1.4304521792,0.9028858998,-0.8854599328| C,-3.3284577033,0.3785095631,0.0002059171|H,-3.700946141,-0.1610641019 ,0.8863833357|H,-3.7012238396,-0.1589323327,-0.8871510944|O,-3.7689044 925,1.7332940234,0.0019177169|H,-4.7344563766,1.7319729805,0.001962929 2||Version=EM64W-G09RevD.01|State=1-A|HF=-155.0462079|RMSD=1.623e-009| RMSF=9.036e-005|ZeroPoint=0.0801417|Thermal=0.084421|Dipole=-0.3860681 ,-0.4620425,-0.0005653|DipoleDeriv=-0.0487803,0.0354223,0.0000578,0.01 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FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 18:02:31 2016.