Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1712. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lh1216\1styearlab\LH1216_ch3oh_opt_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------------- ch3oh optimisation LH1216 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.01871 0.67499 0. H -0.55865 0.97799 0.87267 H 0.94829 1.13302 0. H -0.55865 0.97799 -0.87267 O 0.12763 -0.7475 0. H -0.73976 -1.15889 0. 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) 1.43 estimate D2E/DX2 ! ! R5 R(5,6) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5619 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.2897 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.5619 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) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 59.8889 estimate D2E/DX2 ! ! D2 D(3,1,5,6) 180.0 estimate D2E/DX2 ! ! D3 D(4,1,5,6) -59.8889 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018713 0.674988 0.000000 2 1 0 -0.558653 0.977988 0.872671 3 1 0 0.948294 1.133020 0.000000 4 1 0 -0.558653 0.977988 -0.872671 5 8 0 0.127631 -0.747505 0.000000 6 1 0 -0.739759 -1.158886 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.069998 1.748279 0.000000 4 H 1.070000 1.745343 1.748279 0.000000 5 O 1.430000 2.051796 2.051795 2.051796 0.000000 6 H 1.970533 2.315294 2.846464 2.315294 0.960000 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050462 0.673359 0.000000 2 1 0 -0.455634 1.030025 0.872671 3 1 0 1.059266 1.030025 0.000000 4 1 0 -0.455634 1.030025 -0.872671 5 8 0 0.050462 -0.756641 0.000000 6 1 0 -0.854473 -1.077096 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 132.1323761 24.7281799 23.8475120 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4271330389 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 50 RedAO= T EigKep= 1.26D-02 NBF= 35 15 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 35 15 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1714930. 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) = -115.721354359 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0079 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13324 -10.21742 -1.00349 -0.68461 -0.49759 Alpha occ. eigenvalues -- -0.43891 -0.42495 -0.32483 -0.26074 Alpha virt. eigenvalues -- 0.07794 0.13724 0.17806 0.18051 0.20058 Alpha virt. eigenvalues -- 0.53042 0.55511 0.56020 0.77261 0.84969 Alpha virt. eigenvalues -- 0.85237 0.90374 0.94637 0.95960 1.01866 Alpha virt. eigenvalues -- 1.07910 1.35728 1.39716 1.54350 1.60332 Alpha virt. eigenvalues -- 1.80694 1.97021 1.98226 2.04126 2.07310 Alpha virt. eigenvalues -- 2.08492 2.33798 2.40467 2.53672 2.58824 Alpha virt. eigenvalues -- 2.69570 2.74132 2.80282 2.90127 2.98926 Alpha virt. eigenvalues -- 3.24323 3.38641 3.46117 3.54380 3.83648 Alpha virt. eigenvalues -- 4.41358 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13324 -10.21742 -1.00349 -0.68461 -0.49759 1 1 C 1S 0.00001 0.99288 -0.07451 -0.18214 0.02287 2 2S 0.00021 0.04924 0.14082 0.36748 -0.04358 3 2PX 0.00006 -0.00004 -0.00713 0.01455 0.20014 4 2PY -0.00034 -0.00049 -0.10015 0.06483 -0.24406 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00162 -0.01419 0.04859 0.31205 -0.04508 7 3PX -0.00043 0.00008 -0.00785 -0.00236 0.08953 8 3PY 0.00079 -0.00030 0.00332 0.02901 -0.08631 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00006 -0.00906 -0.01051 -0.00635 -0.00400 11 4YY 0.00033 -0.00903 0.01783 -0.01474 0.02411 12 4ZZ 0.00010 -0.00910 -0.01132 -0.00769 -0.01463 13 4XY -0.00002 0.00004 0.00276 -0.00237 -0.00642 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 0.00000 -0.00017 0.02933 0.13951 -0.11851 17 2S -0.00004 0.00278 0.00342 0.04344 -0.07593 18 3PX 0.00000 -0.00003 0.00227 0.00614 0.00022 19 3PY 0.00005 0.00004 -0.00251 -0.00315 -0.00113 20 3PZ 0.00006 0.00005 -0.00361 -0.01032 0.00568 21 3 H 1S 0.00012 -0.00020 0.02756 0.14800 0.03150 22 2S 0.00024 0.00271 0.00894 0.05050 0.01734 23 3PX 0.00003 0.00008 -0.00394 -0.01244 0.00127 24 3PY 0.00005 0.00004 -0.00286 -0.00301 -0.00444 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.00017 0.02933 0.13951 -0.11851 27 2S -0.00004 0.00278 0.00342 0.04344 -0.07593 28 3PX 0.00000 -0.00003 0.00227 0.00614 0.00022 29 3PY 0.00005 0.00004 -0.00251 -0.00315 -0.00113 30 3PZ -0.00006 -0.00005 0.00361 0.01032 -0.00568 31 5 O 1S 0.99282 -0.00011 -0.20324 0.06134 -0.04070 32 2S 0.02609 -0.00019 0.44780 -0.14044 0.09434 33 2PX -0.00100 0.00000 -0.08894 0.10456 0.34197 34 2PY 0.00049 -0.00011 0.06633 0.16589 0.25538 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01107 0.00199 0.42746 -0.16906 0.15381 37 3PX -0.00003 0.00025 -0.02937 0.04126 0.17309 38 3PY 0.00020 0.00019 0.04230 0.07544 0.11332 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00770 -0.00020 -0.00076 -0.00757 -0.02067 41 4YY -0.00797 -0.00077 0.00875 0.01702 0.01155 42 4ZZ -0.00787 -0.00004 -0.01011 0.00059 0.00125 43 4XY 0.00008 -0.00001 -0.00114 -0.00432 0.00347 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 0.00020 0.00009 0.14498 -0.12334 -0.21318 47 2S -0.00125 0.00042 0.01717 -0.04420 -0.13819 48 3PX -0.00025 0.00008 0.02105 -0.01304 -0.01199 49 3PY -0.00015 0.00019 0.00963 -0.00146 -0.00121 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.43891 -0.42495 -0.32483 -0.26074 0.07794 1 1 C 1S 0.00000 0.00114 0.01366 0.00000 0.02966 2 2S 0.00000 -0.00151 -0.03378 0.00000 -0.02515 3 2PX 0.00000 0.35072 -0.22956 0.00000 0.05208 4 2PY 0.00000 0.23638 0.15978 0.00000 -0.21481 5 2PZ 0.42853 0.00000 0.00000 -0.17505 0.00000 6 3S 0.00000 -0.01300 -0.03482 0.00000 -0.64935 7 3PX 0.00000 0.16262 -0.05215 0.00000 0.09379 8 3PY 0.00000 0.09704 0.05865 0.00000 -0.58132 9 3PZ 0.16721 0.00000 0.00000 -0.02375 0.00000 10 4XX 0.00000 0.02043 -0.00607 0.00000 0.01659 11 4YY 0.00000 -0.01802 -0.00792 0.00000 -0.00844 12 4ZZ 0.00000 -0.00318 0.01484 0.00000 0.01213 13 4XY 0.00000 0.00744 -0.02427 0.00000 -0.00613 14 4XZ -0.01762 0.00000 0.00000 0.01064 0.00000 15 4YZ 0.00412 0.00000 0.00000 -0.03143 0.00000 16 2 H 1S 0.20980 -0.05221 0.10901 -0.14068 0.01320 17 2S 0.17509 -0.03657 0.13348 -0.18122 0.49790 18 3PX 0.00538 0.00484 -0.00298 -0.00309 -0.00364 19 3PY -0.00459 0.00446 0.00172 -0.00092 -0.00606 20 3PZ -0.00200 0.00244 -0.00519 0.00095 0.00310 21 3 H 1S 0.00000 0.25419 -0.15150 0.00000 0.00092 22 2S 0.00000 0.19565 -0.16618 0.00000 0.26094 23 3PX 0.00000 -0.00672 0.00226 0.00000 0.00468 24 3PY 0.00000 -0.00096 0.00348 0.00000 -0.00843 25 3PZ 0.00821 0.00000 0.00000 -0.00488 0.00000 26 4 H 1S -0.20980 -0.05221 0.10901 0.14068 0.01320 27 2S -0.17509 -0.03657 0.13348 0.18122 0.49790 28 3PX -0.00538 0.00484 -0.00298 0.00309 -0.00364 29 3PY 0.00459 0.00446 0.00172 0.00092 -0.00606 30 3PZ -0.00200 -0.00244 0.00519 0.00095 -0.00310 31 5 O 1S 0.00000 -0.02417 -0.06727 0.00000 0.09245 32 2S 0.00000 0.04406 0.12922 0.00000 -0.11722 33 2PX 0.00000 0.05523 0.41184 0.00000 0.24014 34 2PY 0.00000 -0.32559 -0.27512 0.00000 -0.02592 35 2PZ 0.23700 0.00000 0.00000 0.60325 0.00000 36 3S 0.00000 0.10794 0.33354 0.00000 -1.12998 37 3PX 0.00000 0.04053 0.27621 0.00000 0.42927 38 3PY 0.00000 -0.18196 -0.19305 0.00000 -0.04897 39 3PZ 0.14945 0.00000 0.00000 0.46609 0.00000 40 4XX 0.00000 0.00067 -0.02974 0.00000 0.02826 41 4YY 0.00000 -0.01224 -0.01133 0.00000 0.03647 42 4ZZ 0.00000 -0.00107 -0.00037 0.00000 0.04821 43 4XY 0.00000 0.02139 0.01195 0.00000 0.00687 44 4XZ -0.00921 0.00000 0.00000 -0.01995 0.00000 45 4YZ 0.01469 0.00000 0.00000 0.00994 0.00000 46 6 H 1S 0.00000 0.06350 -0.14494 0.00000 0.10842 47 2S 0.00000 0.05633 -0.11414 0.00000 1.20061 48 3PX 0.00000 0.00703 0.00238 0.00000 -0.00642 49 3PY 0.00000 -0.00963 -0.01171 0.00000 -0.00114 50 3PZ 0.00786 0.00000 0.00000 0.02026 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.13724 0.17806 0.18051 0.20058 0.53042 1 1 C 1S -0.15536 -0.02314 0.00000 0.05307 -0.03207 2 2S 0.21021 0.01845 0.00000 -0.08349 0.35647 3 2PX 0.03118 -0.40719 0.00000 -0.08738 0.04978 4 2PY 0.05344 -0.08818 0.00000 0.30842 -0.95851 5 2PZ 0.00000 0.00000 -0.44031 0.00000 0.00000 6 3S 2.53010 0.32332 0.00000 -0.56916 -0.42578 7 3PX 0.09375 -1.33290 0.00000 -0.42432 -0.11014 8 3PY 0.14388 -0.40253 0.00000 1.22924 1.48488 9 3PZ 0.00000 0.00000 -1.36895 0.00000 0.00000 10 4XX -0.00883 0.02017 0.00000 -0.01058 0.03201 11 4YY -0.01710 -0.01190 0.00000 0.02911 -0.05058 12 4ZZ -0.01048 -0.01039 0.00000 -0.02599 0.01644 13 4XY -0.00345 0.00670 0.00000 -0.00444 0.00248 14 4XZ 0.00000 0.00000 -0.01626 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00215 0.00000 0.00000 16 2 H 1S -0.01116 -0.03218 0.06736 -0.06907 -0.11484 17 2S -1.06160 -0.89215 1.60004 -0.41300 -0.10433 18 3PX 0.00167 -0.00867 -0.00778 -0.00182 -0.00982 19 3PY -0.00246 -0.00477 0.00151 0.01235 -0.01261 20 3PZ -0.00354 -0.00551 -0.00073 -0.00709 0.00990 21 3 H 1S -0.02833 0.10263 0.00000 -0.01789 -0.04835 22 2S -1.25557 1.76867 0.00000 0.36257 -0.06423 23 3PX -0.00379 0.00504 0.00000 -0.00477 0.01070 24 3PY 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0.00280 0.00000 48 3PX -0.00056 0.00683 0.00386 0.00224 0.00000 49 3PY -0.00004 0.00055 0.00224 0.00108 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00401 36 37 38 39 40 36 3S 0.71598 37 3PX 0.00000 0.22093 38 3PY 0.00000 0.00000 0.18140 39 3PZ 0.00000 0.00000 0.00000 0.47915 40 4XX -0.01700 0.00000 0.00000 0.00000 0.00286 41 4YY -0.00356 0.00000 0.00000 0.00000 0.00001 42 4ZZ -0.00637 0.00000 0.00000 0.00000 0.00003 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00729 0.09207 0.00425 0.00000 0.00980 47 2S -0.05251 0.05036 0.00208 0.00000 0.00612 48 3PX 0.00536 0.00034 0.00079 0.00000 0.00017 49 3PY -0.00013 0.00104 0.00194 0.00000 0.00020 50 3PZ 0.00000 0.00000 0.00000 0.00587 0.00000 41 42 43 44 45 41 4YY 0.00168 42 4ZZ 0.00001 0.00033 43 4XY 0.00000 0.00000 0.00126 44 4XZ 0.00000 0.00000 0.00000 0.00097 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 46 6 H 1S -0.00102 -0.00061 -0.00032 0.00000 0.00000 47 2S -0.00129 -0.00030 -0.00004 0.00000 0.00000 48 3PX -0.00013 -0.00008 0.00008 0.00000 0.00000 49 3PY -0.00004 -0.00001 0.00018 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00036 -0.00008 46 47 48 49 50 46 6 H 1S 0.21344 47 2S 0.07573 0.07510 48 3PX 0.00000 0.00000 0.00162 49 3PY 0.00000 0.00000 0.00000 0.00065 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00094 Gross orbital populations: 1 1 1 C 1S 1.99177 2 2S 0.69728 3 2PX 0.75735 4 2PY 0.57177 5 2PZ 0.75015 6 3S 0.52778 7 3PX 0.32875 8 3PY 0.14056 9 3PZ 0.29154 10 4XX -0.00893 11 4YY 0.00222 12 4ZZ -0.01106 13 4XY 0.01087 14 4XZ 0.00667 15 4YZ 0.01509 16 2 H 1S 0.54923 17 2S 0.34320 18 3PX 0.00362 19 3PY 0.00225 20 3PZ 0.00604 21 3 H 1S 0.54411 22 2S 0.32025 23 3PX 0.00718 24 3PY 0.00192 25 3PZ 0.00270 26 4 H 1S 0.54923 27 2S 0.34320 28 3PX 0.00362 29 3PY 0.00225 30 3PZ 0.00604 31 5 O 1S 1.99251 32 2S 0.89407 33 2PX 0.91739 34 2PY 0.84005 35 2PZ 1.16282 36 3S 0.97381 37 3PX 0.53020 38 3PY 0.46003 39 3PZ 0.77520 40 4XX -0.00423 41 4YY 0.01051 42 4ZZ -0.01294 43 4XY 0.00408 44 4XZ 0.00121 45 4YZ 0.00291 46 6 H 1S 0.50260 47 2S 0.15362 48 3PX 0.02003 49 3PY 0.00846 50 3PZ 0.01104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.682882 0.382842 0.400488 0.382842 0.253277 -0.030508 2 H 0.382842 0.654049 -0.038590 -0.049754 -0.038686 -0.005532 3 H 0.400488 -0.038590 0.579843 -0.038590 -0.033423 0.006426 4 H 0.382842 -0.049754 -0.038590 0.654049 -0.038686 -0.005532 5 O 0.253277 -0.038686 -0.033423 -0.038686 8.117477 0.287667 6 H -0.030508 -0.005532 0.006426 -0.005532 0.287667 0.443219 Mulliken charges: 1 1 C -0.071823 2 H 0.095671 3 H 0.123846 4 H 0.095671 5 O -0.547626 6 H 0.304262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.243365 5 O -0.243365 Electronic spatial extent (au): = 83.3285 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4203 Y= 0.9569 Z= 0.0000 Tot= 1.7126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5097 YY= -12.8332 ZZ= -13.4330 XY= 2.1900 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0823 YY= -0.2412 ZZ= -0.8410 XY= 2.1900 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1259 YYY= -3.9683 ZZZ= 0.0000 XYY= -2.1191 XXY= -2.0656 XXZ= 0.0000 XZZ= -0.5693 YZZ= -0.5453 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.2713 YYYY= -60.0091 ZZZZ= -18.3867 XXXY= 0.8876 XXXZ= 0.0000 YYYX= 1.4439 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.7312 XXZZ= -6.4135 YYZZ= -13.5839 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7643 N-N= 4.042713303889D+01 E-N=-3.521076676915D+02 KE= 1.148157697779D+02 Symmetry A' KE= 1.081276787664D+02 Symmetry A" KE= 6.688091011482D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.133237 29.030187 2 O -10.217424 15.883104 3 O -1.003485 2.515678 4 O -0.684609 1.572692 5 O -0.497589 1.624135 6 O -0.438909 1.132177 7 O -0.424945 1.407793 8 O -0.324827 2.030251 9 O -0.260737 2.211869 10 V 0.077940 1.171739 11 V 0.137244 1.181976 12 V 0.178057 1.004643 13 V 0.180505 0.947845 14 V 0.200584 1.731045 15 V 0.530417 2.424815 16 V 0.555107 1.638356 17 V 0.560200 1.640023 18 V 0.772605 2.387688 19 V 0.849686 2.539631 20 V 0.852372 2.764855 21 V 0.903738 2.697030 22 V 0.946370 2.587357 23 V 0.959596 3.358864 24 V 1.018663 2.440630 25 V 1.079101 2.727483 26 V 1.357279 2.407111 27 V 1.397157 2.455051 28 V 1.543500 2.573321 29 V 1.603318 2.572216 30 V 1.806940 2.834236 31 V 1.970208 2.997435 32 V 1.982262 3.627216 33 V 2.041260 2.850526 34 V 2.073099 3.188277 35 V 2.084922 3.171436 36 V 2.337978 3.524164 37 V 2.404672 3.387188 38 V 2.536721 3.492987 39 V 2.588245 3.819153 40 V 2.695699 3.662478 41 V 2.741324 3.794554 42 V 2.802816 4.226551 43 V 2.901272 3.931891 44 V 2.989255 4.135618 45 V 3.243231 4.970535 46 V 3.386408 5.848925 47 V 3.461168 5.204182 48 V 3.543802 5.919159 49 V 3.836483 9.178030 50 V 4.413577 9.901711 Total kinetic energy from orbitals= 1.148157697779D+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: ch3oh optimisation LH1216 Storage needed: 7784 in NPA, 10201 in NBO ( 268435216 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.10455 2 C 1 S Val( 2S) 1.09151 -0.25105 3 C 1 S Ryd( 3S) 0.00179 1.05107 4 C 1 S Ryd( 4S) 0.00005 4.27369 5 C 1 px Val( 2p) 1.23083 -0.07342 6 C 1 px Ryd( 3p) 0.00098 0.58129 7 C 1 py Val( 2p) 0.75772 -0.05964 8 C 1 py Ryd( 3p) 0.00215 0.54731 9 C 1 pz Val( 2p) 1.21364 -0.06775 10 C 1 pz Ryd( 3p) 0.00007 0.58985 11 C 1 dxy Ryd( 3d) 0.00122 2.24067 12 C 1 dxz Ryd( 3d) 0.00060 2.40395 13 C 1 dyz Ryd( 3d) 0.00179 2.20447 14 C 1 dx2y2 Ryd( 3d) 0.00148 2.35516 15 C 1 dz2 Ryd( 3d) 0.00079 2.38615 16 H 2 S Val( 1S) 0.81000 0.08238 17 H 2 S Ryd( 2S) 0.00140 0.61735 18 H 2 px Ryd( 2p) 0.00017 2.49096 19 H 2 py Ryd( 2p) 0.00011 2.36491 20 H 2 pz Ryd( 2p) 0.00033 2.80533 21 H 3 S Val( 1S) 0.78630 0.09460 22 H 3 S Ryd( 2S) 0.00074 0.61243 23 H 3 px Ryd( 2p) 0.00038 2.96736 24 H 3 py Ryd( 2p) 0.00008 2.36299 25 H 3 pz Ryd( 2p) 0.00011 2.32653 26 H 4 S Val( 1S) 0.81000 0.08238 27 H 4 S Ryd( 2S) 0.00140 0.61735 28 H 4 px Ryd( 2p) 0.00017 2.49096 29 H 4 py Ryd( 2p) 0.00011 2.36491 30 H 4 pz Ryd( 2p) 0.00033 2.80533 31 O 5 S Cor( 1S) 1.99986 -18.96110 32 O 5 S Val( 2S) 1.69369 -0.85777 33 O 5 S Ryd( 3S) 0.00139 1.55959 34 O 5 S Ryd( 4S) 0.00001 3.72267 35 O 5 px Val( 2p) 1.62815 -0.26500 36 O 5 px Ryd( 3p) 0.00161 1.08238 37 O 5 py Val( 2p) 1.45572 -0.26040 38 O 5 py Ryd( 3p) 0.00219 1.04163 39 O 5 pz Val( 2p) 1.96636 -0.27541 40 O 5 pz Ryd( 3p) 0.00200 0.97199 41 O 5 dxy Ryd( 3d) 0.00137 2.24633 42 O 5 dxz Ryd( 3d) 0.00132 1.95393 43 O 5 dyz Ryd( 3d) 0.00066 1.99855 44 O 5 dx2y2 Ryd( 3d) 0.00126 2.69475 45 O 5 dz2 Ryd( 3d) 0.00118 2.20852 46 H 6 S Val( 1S) 0.52319 0.15702 47 H 6 S Ryd( 2S) 0.00157 0.62393 48 H 6 px Ryd( 2p) 0.00111 3.00710 49 H 6 py Ryd( 2p) 0.00059 2.44517 50 H 6 pz Ryd( 2p) 0.00108 2.30216 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.30408 1.99946 4.29370 0.01092 6.30408 H 2 0.18799 0.00000 0.81000 0.00201 0.81201 H 3 0.21239 0.00000 0.78630 0.00130 0.78761 H 4 0.18799 0.00000 0.81000 0.00201 0.81201 O 5 -0.75674 1.99986 6.74391 0.01298 8.75674 H 6 0.47246 0.00000 0.52319 0.00435 0.52754 ======================================================================= * Total * 0.00000 3.99931 13.96711 0.03358 18.00000 Natural Population -------------------------------------------------------- Core 3.99931 ( 99.9828% of 4) Valence 13.96711 ( 99.7651% of 14) Natural Minimal Basis 17.96642 ( 99.8135% of 18) Natural Rydberg Basis 0.03358 ( 0.1865% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.20)3d( 0.01) H 2 1S( 0.81) H 3 1S( 0.79) H 4 1S( 0.81) O 5 [core]2S( 1.69)2p( 5.05)3p( 0.01)3d( 0.01) H 6 1S( 0.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.93359 0.06641 2 5 0 2 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99931 ( 99.983% of 4) Valence Lewis 13.93427 ( 99.531% of 14) ================== ============================ Total Lewis 17.93359 ( 99.631% of 18) ----------------------------------------------------- Valence non-Lewis 0.05176 ( 0.288% of 18) Rydberg non-Lewis 0.01465 ( 0.081% of 18) ================== ============================ Total non-Lewis 0.06641 ( 0.369% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99828) BD ( 1) C 1 - H 2 ( 59.96%) 0.7744* C 1 s( 26.11%)p 2.83( 73.83%)d 0.00( 0.06%) 0.0001 0.5109 0.0104 0.0005 -0.4087 0.0069 0.2675 0.0040 0.7068 -0.0045 -0.0068 -0.0157 0.0127 0.0048 0.0120 ( 40.04%) 0.6327* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0034 0.0095 -0.0068 -0.0179 2. (1.99291) BD ( 1) C 1 - H 3 ( 60.87%) 0.7802* C 1 s( 27.17%)p 2.68( 72.77%)d 0.00( 0.06%) 0.0000 0.5213 0.0026 0.0003 0.8153 -0.0107 0.2507 -0.0059 0.0000 0.0000 0.0128 0.0000 0.0000 0.0176 -0.0098 ( 39.13%) 0.6256* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0017 -0.0203 -0.0074 0.0000 3. (1.99828) BD ( 1) C 1 - H 4 ( 59.96%) 0.7744* C 1 s( 26.11%)p 2.83( 73.83%)d 0.00( 0.06%) 0.0001 0.5109 0.0104 0.0005 -0.4087 0.0069 0.2675 0.0040 -0.7068 0.0045 -0.0068 0.0157 -0.0127 0.0048 0.0120 ( 40.04%) 0.6327* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0034 0.0095 -0.0068 0.0179 4. (1.99876) BD ( 1) C 1 - O 5 ( 33.63%) 0.5799* C 1 s( 20.77%)p 3.81( 79.04%)d 0.01( 0.19%) 0.0001 0.4536 -0.0439 -0.0028 -0.0165 0.0126 -0.8877 -0.0444 0.0000 0.0000 0.0039 0.0000 0.0000 -0.0377 -0.0220 ( 66.37%) 0.8147* O 5 s( 28.82%)p 2.47( 71.09%)d 0.00( 0.09%) 0.0000 0.5366 -0.0155 0.0012 -0.0250 0.0110 0.8427 0.0049 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0180 -0.0199 5. (1.99158) BD ( 1) O 5 - H 6 ( 73.88%) 0.8596* O 5 s( 21.22%)p 3.71( 78.70%)d 0.00( 0.08%) 0.0001 -0.4603 0.0179 0.0009 0.8274 0.0171 0.3175 0.0376 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0217 0.0185 ( 26.12%) 0.5111* H 6 s( 99.81%)p 0.00( 0.19%) -0.9991 0.0030 -0.0403 -0.0156 0.0000 6. (1.99945) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99986) CR ( 1) O 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.98570) LP ( 1) O 5 s( 49.99%)p 1.00( 49.94%)d 0.00( 0.06%) 0.0000 0.7069 0.0166 -0.0002 0.5586 -0.0087 -0.4328 0.0023 0.0000 0.0000 0.0218 0.0000 0.0000 -0.0083 0.0078 9. (1.96876) LP ( 2) O 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0163 0.0000 -0.0259 0.0168 0.0000 0.0000 10. (0.00175) RY*( 1) C 1 s( 17.54%)p 3.24( 56.88%)d 1.46( 25.58%) 0.0000 0.0180 0.3906 -0.1502 0.0080 -0.4931 -0.0438 0.5689 0.0000 0.0000 -0.4988 0.0000 0.0000 -0.0833 -0.0044 11. (0.00157) RY*( 2) C 1 s( 0.00%)p 1.00( 1.30%)d75.73( 98.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0177 0.1128 0.0000 -0.0268 0.9931 0.0000 0.0000 12. (0.00097) RY*( 3) C 1 s( 1.41%)p22.16( 31.16%)d47.94( 67.43%) 0.0000 -0.0101 0.0826 0.0846 0.0173 0.3741 0.0287 -0.4130 0.0000 0.0000 -0.7485 0.0000 0.0000 -0.3300 -0.0718 13. (0.00005) RY*( 4) C 1 s( 13.50%)p 6.23( 84.08%)d 0.18( 2.43%) 14. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00( 98.73%)d 0.01( 1.27%) 15. (0.00000) RY*( 6) C 1 s( 73.15%)p 0.26( 19.22%)d 0.10( 7.63%) 16. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 17. (0.00000) RY*( 8) C 1 s( 94.12%)p 0.06( 5.87%)d 0.00( 0.01%) 18. (0.00000) RY*( 9) C 1 s( 0.02%)p99.83( 2.36%)d99.99( 97.62%) 19. (0.00000) RY*(10) C 1 s( 0.09%)p 9.49( 0.89%)d99.99( 99.02%) 20. (0.00146) RY*( 1) H 2 s( 96.44%)p 0.04( 3.56%) -0.0024 0.9820 -0.0272 -0.1599 0.0967 21. (0.00011) RY*( 2) H 2 s( 0.47%)p99.99( 99.53%) -0.0007 0.0684 -0.8064 0.2304 -0.5403 22. (0.00007) RY*( 3) H 2 s( 3.08%)p31.46( 96.92%) 23. (0.00000) RY*( 4) H 2 s( 0.06%)p99.99( 99.94%) 24. (0.00075) RY*( 1) H 3 s( 99.00%)p 0.01( 1.00%) 0.0004 0.9950 0.0957 0.0297 0.0000 25. (0.00011) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 26. (0.00004) RY*( 3) H 3 s( 0.15%)p99.99( 99.85%) 27. (0.00002) RY*( 4) H 3 s( 0.90%)p99.99( 99.10%) 28. (0.00146) RY*( 1) H 4 s( 96.44%)p 0.04( 3.56%) -0.0024 0.9820 -0.0272 -0.1599 -0.0967 29. (0.00011) RY*( 2) H 4 s( 0.47%)p99.99( 99.53%) -0.0007 0.0684 -0.8064 0.2304 0.5403 30. (0.00007) RY*( 3) H 4 s( 3.08%)p31.46( 96.92%) 31. (0.00000) RY*( 4) H 4 s( 0.06%)p99.99( 99.94%) 32. (0.00158) RY*( 1) O 5 s( 0.00%)p 1.00( 93.59%)d 0.07( 6.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0106 0.9674 0.0000 -0.0373 0.2504 0.0000 0.0000 33. (0.00109) RY*( 2) O 5 s( 3.45%)p23.42( 80.81%)d 4.56( 15.74%) 0.0000 0.0010 0.1855 0.0092 -0.0035 -0.8710 0.0081 0.2221 0.0000 0.0000 -0.3675 0.0000 0.0000 -0.0680 0.1330 34. (0.00004) RY*( 3) O 5 s( 15.51%)p 4.99( 77.38%)d 0.46( 7.11%) 35. (0.00000) RY*( 4) O 5 s( 98.37%)p 0.02( 1.51%)d 0.00( 0.13%) 36. (0.00000) RY*( 5) O 5 s( 81.07%)p 0.23( 18.93%)d 0.00( 0.00%) 37. (0.00000) RY*( 6) O 5 s( 0.47%)p28.86( 13.47%)d99.99( 86.07%) 38. (0.00000) RY*( 7) O 5 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 39. (0.00000) RY*( 8) O 5 s( 0.00%)p 1.00( 6.31%)d14.85( 93.69%) 40. (0.00000) RY*( 9) O 5 s( 0.53%)p10.05( 5.29%)d99.99( 94.18%) 41. (0.00000) RY*(10) O 5 s( 0.58%)p 4.98( 2.88%)d99.99( 96.54%) 42. (0.00163) RY*( 1) H 6 s( 95.37%)p 0.05( 4.63%) 0.0109 0.9765 -0.2116 0.0394 0.0000 43. (0.00108) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00067) RY*( 3) H 6 s( 2.14%)p45.72( 97.86%) -0.0072 0.1461 0.5167 -0.8436 0.0000 45. (0.00000) RY*( 4) H 6 s( 2.68%)p36.30( 97.32%) 46. (0.01723) BD*( 1) C 1 - H 2 ( 40.04%) 0.6327* C 1 s( 26.11%)p 2.83( 73.83%)d 0.00( 0.06%) -0.0001 -0.5109 -0.0104 -0.0005 0.4087 -0.0069 -0.2675 -0.0040 -0.7068 0.0045 0.0068 0.0157 -0.0127 -0.0048 -0.0120 ( 59.96%) -0.7744* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0034 -0.0095 0.0068 0.0179 47. (0.01120) BD*( 1) C 1 - H 3 ( 39.13%) 0.6256* C 1 s( 27.17%)p 2.68( 72.77%)d 0.00( 0.06%) 0.0000 -0.5213 -0.0026 -0.0003 -0.8153 0.0107 -0.2507 0.0059 0.0000 0.0000 -0.0128 0.0000 0.0000 -0.0176 0.0098 ( 60.87%) -0.7802* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0017 0.0203 0.0074 0.0000 48. (0.01723) BD*( 1) C 1 - H 4 ( 40.04%) 0.6327* C 1 s( 26.11%)p 2.83( 73.83%)d 0.00( 0.06%) -0.0001 -0.5109 -0.0104 -0.0005 0.4087 -0.0069 -0.2675 -0.0040 0.7068 -0.0045 0.0068 -0.0157 0.0127 -0.0048 -0.0120 ( 59.96%) -0.7744* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0034 -0.0095 0.0068 -0.0179 49. (0.00068) BD*( 1) C 1 - O 5 ( 66.37%) 0.8147* C 1 s( 20.77%)p 3.81( 79.04%)d 0.01( 0.19%) 0.0001 0.4536 -0.0439 -0.0028 -0.0165 0.0126 -0.8877 -0.0444 0.0000 0.0000 0.0039 0.0000 0.0000 -0.0377 -0.0220 ( 33.63%) -0.5799* O 5 s( 28.82%)p 2.47( 71.09%)d 0.00( 0.09%) 0.0000 0.5366 -0.0155 0.0012 -0.0250 0.0110 0.8427 0.0049 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0180 -0.0199 50. (0.00542) BD*( 1) O 5 - H 6 ( 26.12%) 0.5111* O 5 s( 21.22%)p 3.71( 78.70%)d 0.00( 0.08%) -0.0001 0.4603 -0.0179 -0.0009 -0.8274 -0.0171 -0.3175 -0.0376 0.0000 0.0000 0.0001 0.0000 0.0000 0.0217 -0.0185 ( 73.88%) -0.8596* H 6 s( 99.81%)p 0.00( 0.19%) 0.9991 -0.0030 0.0403 0.0156 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 ======================================================================================== 2. BD ( 1) C 1 - H 3 90.0 19.5 90.0 16.9 2.5 -- -- -- 5. BD ( 1) O 5 - H 6 90.0 199.5 90.0 202.8 3.3 -- -- -- 8. LP ( 1) O 5 -- -- 90.0 321.9 -- -- -- -- 9. LP ( 2) O 5 -- -- 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 / 32. RY*( 1) O 5 0.66 1.53 0.028 2. BD ( 1) C 1 - H 3 / 33. RY*( 2) O 5 0.65 1.76 0.030 2. BD ( 1) C 1 - H 3 / 50. BD*( 1) O 5 - H 6 2.38 1.00 0.044 3. BD ( 1) C 1 - H 4 / 32. RY*( 1) O 5 0.66 1.53 0.028 5. BD ( 1) O 5 - H 6 / 12. RY*( 3) C 1 1.06 2.47 0.046 5. BD ( 1) O 5 - H 6 / 47. BD*( 1) C 1 - H 3 2.52 1.20 0.049 6. CR ( 1) C 1 / 49. BD*( 1) C 1 - O 5 1.12 10.40 0.097 7. CR ( 1) O 5 / 10. RY*( 1) C 1 0.81 20.12 0.114 7. CR ( 1) O 5 / 13. RY*( 4) C 1 0.58 19.70 0.095 8. LP ( 1) O 5 / 10. RY*( 1) C 1 1.69 1.74 0.048 8. LP ( 1) O 5 / 42. RY*( 1) H 6 0.76 1.36 0.029 8. LP ( 1) O 5 / 44. RY*( 3) H 6 0.74 2.93 0.042 8. LP ( 1) O 5 / 46. BD*( 1) C 1 - H 2 0.93 1.07 0.028 8. LP ( 1) O 5 / 47. BD*( 1) C 1 - H 3 1.40 1.08 0.035 8. LP ( 1) O 5 / 48. BD*( 1) C 1 - H 4 0.93 1.07 0.028 9. LP ( 2) O 5 / 11. RY*( 2) C 1 1.26 2.47 0.050 9. LP ( 2) O 5 / 43. RY*( 2) H 6 1.92 2.58 0.063 9. LP ( 2) O 5 / 46. BD*( 1) C 1 - H 2 5.25 0.77 0.057 9. LP ( 2) O 5 / 48. BD*( 1) C 1 - H 4 5.25 0.77 0.057 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH4O) 1. BD ( 1) C 1 - H 2 1.99828 -0.51958 32(v) 2. BD ( 1) C 1 - H 3 1.99291 -0.52021 50(v),33(v) 3. BD ( 1) C 1 - H 4 1.99828 -0.51958 32(v) 4. BD ( 1) C 1 - O 5 1.99876 -0.77701 5. BD ( 1) O 5 - H 6 1.99158 -0.69824 47(v),12(v) 6. CR ( 1) C 1 1.99945 -10.10437 49(g) 7. CR ( 1) O 5 1.99986 -18.96112 10(v),13(v) 8. LP ( 1) O 5 1.98570 -0.57562 10(v),47(v),46(v),48(v) 42(v),44(v) 9. LP ( 2) O 5 1.96876 -0.27679 46(v),48(v),43(v),11(v) 10. RY*( 1) C 1 0.00175 1.16178 11. RY*( 2) C 1 0.00157 2.19557 12. RY*( 3) C 1 0.00097 1.77330 13. RY*( 4) C 1 0.00005 0.73443 14. RY*( 5) C 1 0.00000 0.60924 15. RY*( 6) C 1 0.00000 1.14117 16. RY*( 7) C 1 0.00000 2.38672 17. RY*( 8) C 1 0.00000 3.98991 18. RY*( 9) C 1 0.00000 2.22072 19. RY*( 10) C 1 0.00000 2.38917 20. RY*( 1) H 2 0.00146 0.66799 21. RY*( 2) H 2 0.00011 2.32093 22. RY*( 3) H 2 0.00007 2.31022 23. RY*( 4) H 2 0.00000 2.97276 24. RY*( 1) H 3 0.00075 0.61130 25. RY*( 2) H 3 0.00011 2.32653 26. RY*( 3) H 3 0.00004 2.36866 27. RY*( 4) H 3 0.00002 2.95696 28. RY*( 1) H 4 0.00146 0.66799 29. RY*( 2) H 4 0.00011 2.32093 30. RY*( 3) H 4 0.00007 2.31022 31. RY*( 4) H 4 0.00000 2.97276 32. RY*( 1) O 5 0.00158 1.01139 33. RY*( 2) O 5 0.00109 1.23727 34. RY*( 3) O 5 0.00004 1.23344 35. RY*( 4) O 5 0.00000 3.69746 36. RY*( 5) O 5 0.00000 1.43822 37. RY*( 6) O 5 0.00000 2.10118 38. RY*( 7) O 5 0.00000 1.95306 39. RY*( 8) O 5 0.00000 1.96139 40. RY*( 9) O 5 0.00000 2.64755 41. RY*( 10) O 5 0.00000 2.19443 42. RY*( 1) H 6 0.00163 0.78935 43. RY*( 2) H 6 0.00108 2.30216 44. RY*( 3) H 6 0.00067 2.35377 45. RY*( 4) H 6 0.00000 2.91394 46. BD*( 1) C 1 - H 2 0.01723 0.49292 47. BD*( 1) C 1 - H 3 0.01120 0.50133 48. BD*( 1) C 1 - H 4 0.01723 0.49292 49. BD*( 1) C 1 - O 5 0.00068 0.29576 50. BD*( 1) O 5 - H 6 0.00542 0.48472 ------------------------------- Total Lewis 17.93359 ( 99.6310%) Valence non-Lewis 0.05176 ( 0.2876%) Rydberg non-Lewis 0.01465 ( 0.0814%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009028352 -0.029824519 0.000000000 2 1 -0.008450083 0.011757399 0.015374419 3 1 0.015045107 0.002775922 0.000000000 4 1 -0.008450083 0.011757399 -0.015374419 5 8 0.016257186 0.001222867 0.000000000 6 1 -0.005373775 0.002310933 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.029824519 RMS 0.011540050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020132545 RMS 0.009853679 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 R4 0.00000 0.00000 0.00000 0.40989 R5 0.00000 0.00000 0.00000 0.00000 0.55473 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 D1 D2 D3 A6 0.16000 A7 0.00000 0.16000 D1 0.00000 0.00000 0.01295 D2 0.00000 0.00000 0.00000 0.01295 D3 0.00000 0.00000 0.00000 0.00000 0.01295 ITU= 0 Eigenvalues --- 0.01295 0.10338 0.10350 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.40989 0.55473 RFO step: Lambda=-5.44021303D-03 EMin= 1.29493776D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04343517 RMS(Int)= 0.00165712 Iteration 2 RMS(Cart)= 0.00103074 RMS(Int)= 0.00126955 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00126955 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126955 ClnCor: largest displacement from symmetrization is 2.08D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.02013 0.00000 0.05330 0.05330 2.07530 R2 2.02200 0.01479 0.00000 0.03914 0.03914 2.06114 R3 2.02201 0.02013 0.00000 0.05330 0.05330 2.07530 R4 2.70231 -0.00240 0.00000 -0.00578 -0.00578 2.69653 R5 1.81414 0.00387 0.00000 0.00690 0.00690 1.82104 A1 1.91222 -0.00251 0.00000 -0.02266 -0.02218 1.89004 A2 1.90746 -0.00352 0.00000 -0.00629 -0.00904 1.89843 A3 1.91063 0.00953 0.00000 0.06135 0.05994 1.97057 A4 1.91222 -0.00251 0.00000 -0.02266 -0.02218 1.89004 A5 1.91063 -0.01047 0.00000 -0.07076 -0.07026 1.84038 A6 1.91063 0.00953 0.00000 0.06135 0.05994 1.97057 A7 1.91114 -0.00797 0.00000 -0.04815 -0.04815 1.86299 D1 1.04526 0.00366 0.00000 0.03355 0.03599 1.08125 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04526 -0.00366 0.00000 -0.03355 -0.03599 -1.08125 Item Value Threshold Converged? Maximum Force 0.020133 0.000450 NO RMS Force 0.009854 0.000300 NO Maximum Displacement 0.080430 0.001800 NO RMS Displacement 0.043323 0.001200 NO Predicted change in Energy=-2.813281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043571 0.656482 0.000000 2 1 0 -0.574112 1.013552 0.892793 3 1 0 0.957086 1.090458 0.000000 4 1 0 -0.574112 1.013552 -0.892793 5 8 0 0.155025 -0.756570 0.000000 6 1 0 -0.720169 -1.159881 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098204 0.000000 3 H 1.090711 1.774137 0.000000 4 H 1.098204 1.785586 1.774137 0.000000 5 O 1.426940 2.112357 2.013658 2.112357 0.000000 6 H 1.938289 2.354193 2.806638 2.354193 0.963651 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045714 0.665261 0.000000 2 1 0 -0.429968 1.092694 0.892793 3 1 0 1.097032 0.955746 0.000000 4 1 0 -0.429968 1.092694 -0.892793 5 8 0 0.045714 -0.761680 0.000000 6 1 0 -0.877093 -1.039260 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 127.4037505 24.6236291 23.7516536 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1667508846 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 50 RedAO= T EigKep= 1.32D-02 NBF= 35 15 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 35 15 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh1216\1styearlab\LH1216_ch3oh_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.000000 0.000000 0.010660 Ang= 1.22 deg. Initial guess orbital symmetries: Occupied (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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1714930. 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) = -115.723826530 A.U. after 11 cycles NFock= 11 Conv=0.83D-09 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004897256 -0.006062529 0.000000000 2 1 -0.000704374 0.000078538 0.000710376 3 1 0.000364003 0.002979384 0.000000000 4 1 -0.000704374 0.000078538 -0.000710376 5 8 -0.002661845 0.005326391 0.000000000 6 1 -0.001190665 -0.002400321 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006062529 RMS 0.002520974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004370619 RMS 0.001913251 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.47D-03 DEPred=-2.81D-03 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 5.0454D-01 4.7804D-01 Trust test= 8.79D-01 RLast= 1.59D-01 DXMaxT set to 4.78D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36012 R2 -0.01166 0.36187 R3 -0.01218 -0.01166 0.36012 R4 0.01236 0.00893 0.01236 0.40900 R5 -0.00866 -0.00661 -0.00866 0.00205 0.55248 A1 0.00826 0.00629 0.00826 -0.00188 0.00211 A2 -0.00500 -0.00322 -0.00500 -0.00122 0.00008 A3 -0.00164 -0.00270 -0.00164 0.00620 -0.00379 A4 0.00826 0.00629 0.00826 -0.00188 0.00211 A5 -0.00611 -0.00239 -0.00611 -0.00770 0.00370 A6 -0.00164 -0.00270 -0.00164 0.00620 -0.00379 A7 -0.00701 -0.00359 -0.00701 -0.00543 0.00227 D1 0.01366 0.00936 0.01366 0.00104 0.00109 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.01366 -0.00936 -0.01366 -0.00104 -0.00109 A1 A2 A3 A4 A5 A1 0.15802 A2 -0.00012 0.16135 A3 0.00364 -0.00313 0.16155 A4 -0.00198 -0.00012 0.00364 0.15802 A5 -0.00360 0.00500 -0.00624 -0.00360 0.17353 A6 0.00364 -0.00313 0.00155 0.00364 -0.00624 A7 -0.00224 0.00390 -0.00583 -0.00224 0.01145 D1 -0.00095 -0.00244 0.00764 -0.00095 -0.01093 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00095 0.00244 -0.00764 0.00095 0.01093 A6 A7 D1 D2 D3 A6 0.16155 A7 -0.00583 0.16947 D1 0.00764 -0.00818 0.01669 D2 0.00000 0.00000 0.00000 0.01295 D3 -0.00764 0.00818 -0.00374 0.00000 0.01669 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.10295 0.10567 0.15528 0.16000 Eigenvalues --- 0.16000 0.19299 0.33372 0.37230 0.37278 Eigenvalues --- 0.41530 0.55352 RFO step: Lambda=-2.13784787D-04 EMin= 1.29493776D-02 Quartic linear search produced a step of -0.07362. Iteration 1 RMS(Cart)= 0.00981140 RMS(Int)= 0.00010888 Iteration 2 RMS(Cart)= 0.00007184 RMS(Int)= 0.00007983 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007983 ClnCor: largest displacement from symmetrization is 3.34D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07530 0.00094 -0.00392 0.00851 0.00459 2.07989 R2 2.06114 0.00152 -0.00288 0.00831 0.00542 2.06657 R3 2.07530 0.00094 -0.00392 0.00851 0.00459 2.07989 R4 2.69653 -0.00343 0.00043 -0.00842 -0.00799 2.68853 R5 1.82104 0.00209 -0.00051 0.00428 0.00377 1.82481 A1 1.89004 -0.00093 0.00163 -0.00563 -0.00405 1.88598 A2 1.89843 -0.00033 0.00067 -0.00718 -0.00636 1.89206 A3 1.97057 -0.00104 -0.00441 -0.00044 -0.00480 1.96578 A4 1.89004 -0.00093 0.00163 -0.00563 -0.00405 1.88598 A5 1.84038 0.00437 0.00517 0.01954 0.02465 1.86503 A6 1.97057 -0.00104 -0.00441 -0.00044 -0.00480 1.96578 A7 1.86299 0.00306 0.00354 0.01215 0.01569 1.87868 D1 1.08125 -0.00105 -0.00265 -0.00518 -0.00799 1.07326 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.08125 0.00105 0.00265 0.00518 0.00799 -1.07326 Item Value Threshold Converged? Maximum Force 0.004371 0.000450 NO RMS Force 0.001913 0.000300 NO Maximum Displacement 0.027102 0.001800 NO RMS Displacement 0.009774 0.001200 NO Predicted change in Energy=-1.216692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036785 0.654081 0.000000 2 1 0 -0.572648 1.010856 0.892724 3 1 0 0.959595 1.104800 0.000000 4 1 0 -0.572648 1.010856 -0.892724 5 8 0 0.148467 -0.756517 0.000000 6 1 0 -0.725834 -1.166482 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100633 0.000000 3 H 1.093582 1.775824 0.000000 4 H 1.100633 1.785448 1.775824 0.000000 5 O 1.422710 2.107265 2.030376 2.107265 0.000000 6 H 1.946597 2.358224 2.828320 2.358224 0.965647 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046852 0.662937 0.000000 2 1 0 -0.437992 1.086448 0.892724 3 1 0 1.093438 0.980079 0.000000 4 1 0 -0.437992 1.086448 -0.892724 5 8 0 0.046852 -0.759774 0.000000 6 1 0 -0.873387 -1.052406 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 127.4070058 24.6644993 23.7892368 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1728148188 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 50 RedAO= T EigKep= 1.32D-02 NBF= 35 15 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 35 15 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh1216\1styearlab\LH1216_ch3oh_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002522 Ang= -0.29 deg. Initial guess orbital symmetries: Occupied (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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1714930. 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) = -115.723950739 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176378 -0.002713140 0.000000000 2 1 0.000176298 0.000152443 -0.000272097 3 1 -0.000467816 -0.000216277 0.000000000 4 1 0.000176298 0.000152443 0.000272097 5 8 -0.000403924 0.002343656 0.000000000 6 1 0.000342766 0.000280874 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002713140 RMS 0.000874542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002610246 RMS 0.000720351 Search for a local minimum. Step number 3 out of a maximum of 25 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= -1.24D-04 DEPred=-1.22D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 8.0396D-01 1.0610D-01 Trust test= 1.02D+00 RLast= 3.54D-02 DXMaxT set to 4.78D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36577 R2 -0.00333 0.37393 R3 -0.00653 -0.00333 0.36577 R4 0.03071 0.03013 0.03071 0.36025 R5 -0.00133 0.00432 -0.00133 0.02485 0.56232 A1 0.00587 0.00273 0.00587 -0.00941 -0.00108 A2 -0.00018 0.00233 -0.00018 -0.01491 0.00612 A3 -0.00371 -0.00601 -0.00371 -0.00254 -0.00679 A4 0.00587 0.00273 0.00587 -0.00941 -0.00108 A5 -0.00143 0.00661 -0.00143 0.03921 0.01081 A6 -0.00371 -0.00601 -0.00371 -0.00254 -0.00679 A7 -0.00154 0.00537 -0.00154 0.02375 0.01002 D1 0.00686 0.00042 0.00686 0.00113 -0.00776 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00686 -0.00042 -0.00686 -0.00113 0.00776 A1 A2 A3 A4 A5 A1 0.15906 A2 -0.00211 0.15751 A3 0.00460 -0.00548 0.16251 A4 -0.00094 -0.00211 0.00460 0.15906 A5 -0.00586 0.01769 -0.00799 -0.00586 0.16973 A6 0.00460 -0.00548 0.00251 0.00460 -0.00799 A7 -0.00472 0.01174 -0.00808 -0.00472 0.01382 D1 0.00194 -0.00227 0.01074 0.00194 -0.02354 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00194 0.00227 -0.01074 -0.00194 0.02354 A6 A7 D1 D2 D3 A6 0.16251 A7 -0.00808 0.17442 D1 0.01074 -0.01746 0.02049 D2 0.00000 0.00000 0.00000 0.01295 D3 -0.01074 0.01746 -0.00754 0.00000 0.02049 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.10435 0.10452 0.14386 0.16000 Eigenvalues --- 0.16002 0.20513 0.31562 0.37230 0.37364 Eigenvalues --- 0.41528 0.56760 RFO step: Lambda=-2.17916420D-05 EMin= 1.29493776D-02 Quartic linear search produced a step of 0.01897. Iteration 1 RMS(Cart)= 0.00175270 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 ClnCor: largest displacement from symmetrization is 3.41D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 -0.00026 0.00009 -0.00010 -0.00001 2.07989 R2 2.06657 -0.00052 0.00010 -0.00080 -0.00070 2.06587 R3 2.07989 -0.00026 0.00009 -0.00010 -0.00001 2.07989 R4 2.68853 -0.00261 -0.00015 -0.00724 -0.00739 2.68114 R5 1.82481 -0.00043 0.00007 -0.00045 -0.00038 1.82443 A1 1.88598 -0.00015 -0.00008 -0.00168 -0.00176 1.88422 A2 1.89206 -0.00021 -0.00012 -0.00142 -0.00154 1.89052 A3 1.96578 0.00032 -0.00009 0.00205 0.00196 1.96773 A4 1.88598 -0.00015 -0.00008 -0.00168 -0.00176 1.88422 A5 1.86503 -0.00017 0.00047 0.00040 0.00087 1.86589 A6 1.96578 0.00032 -0.00009 0.00205 0.00196 1.96773 A7 1.87868 -0.00020 0.00030 -0.00017 0.00013 1.87881 D1 1.07326 0.00011 -0.00015 0.00063 0.00048 1.07374 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.07326 -0.00011 0.00015 -0.00063 -0.00048 -1.07374 Item Value Threshold Converged? Maximum Force 0.002610 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.003880 0.001800 NO RMS Displacement 0.001753 0.001200 NO Predicted change in Energy=-1.093778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036885 0.652028 0.000000 2 1 0 -0.572357 1.010622 0.892223 3 1 0 0.958550 1.103938 0.000000 4 1 0 -0.572357 1.010622 -0.892223 5 8 0 0.148533 -0.754601 0.000000 6 1 0 -0.725336 -1.165015 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100628 0.000000 3 H 1.093212 1.774387 0.000000 4 H 1.100628 1.784447 1.774387 0.000000 5 O 1.418798 2.105175 2.027386 2.105175 0.000000 6 H 1.943093 2.356451 2.825529 2.356451 0.965446 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046783 0.660718 0.000000 2 1 0 -0.437234 1.086216 0.892223 3 1 0 1.092739 0.978662 0.000000 4 1 0 -0.437234 1.086216 -0.892223 5 8 0 0.046783 -0.758079 0.000000 6 1 0 -0.873227 -1.050769 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 127.5726384 24.7676997 23.8869768 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2351452798 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 50 RedAO= T EigKep= 1.31D-02 NBF= 35 15 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 35 15 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh1216\1styearlab\LH1216_ch3oh_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000132 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=1714930. 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) = -115.723963416 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007108 -0.000441579 0.000000000 2 1 0.000061594 0.000114663 -0.000118759 3 1 -0.000143340 -0.000049510 0.000000000 4 1 0.000061594 0.000114663 0.000118759 5 8 -0.000251194 0.000235640 0.000000000 6 1 0.000264238 0.000026124 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441579 RMS 0.000161462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257907 RMS 0.000144498 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.27D-05 DEPred=-1.09D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-03 DXNew= 8.0396D-01 2.5593D-02 Trust test= 1.16D+00 RLast= 8.53D-03 DXMaxT set to 4.78D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36752 R2 -0.00249 0.37294 R3 -0.00478 -0.00249 0.36752 R4 0.02030 0.01352 0.02030 0.34864 R5 -0.00088 0.00221 -0.00088 -0.00517 0.56073 A1 0.00335 -0.00101 0.00335 -0.02480 -0.00428 A2 0.00083 0.00212 0.00083 -0.02272 0.00480 A3 -0.00173 -0.00193 -0.00173 0.02232 -0.00343 A4 0.00335 -0.00101 0.00335 -0.02480 -0.00428 A5 -0.00141 0.00575 -0.00141 0.02432 0.01151 A6 -0.00173 -0.00193 -0.00173 0.02232 -0.00343 A7 -0.00101 0.00698 -0.00101 0.04456 0.00967 D1 0.00422 -0.00201 0.00422 -0.00349 -0.00879 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00422 0.00201 -0.00422 0.00349 0.00879 A1 A2 A3 A4 A5 A1 0.15723 A2 -0.00333 0.15621 A3 0.00673 -0.00326 0.15974 A4 -0.00277 -0.00333 0.00673 0.15723 A5 -0.00562 0.01678 -0.00847 -0.00562 0.17119 A6 0.00673 -0.00326 -0.00026 0.00673 -0.00847 A7 -0.00339 0.01183 -0.00839 -0.00339 0.01168 D1 0.00156 -0.00185 0.01034 0.00156 -0.02248 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00156 0.00185 -0.01034 -0.00156 0.02248 A6 A7 D1 D2 D3 A6 0.15974 A7 -0.00839 0.17523 D1 0.01034 -0.01651 0.01960 D2 0.00000 0.00000 0.00000 0.01295 D3 -0.01034 0.01651 -0.00665 0.00000 0.01960 ITU= 1 1 1 0 Eigenvalues --- 0.01295 0.10356 0.10423 0.12105 0.16000 Eigenvalues --- 0.16187 0.20734 0.33843 0.37230 0.37399 Eigenvalues --- 0.39771 0.56188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.03554292D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18462 -0.18462 Iteration 1 RMS(Cart)= 0.00110066 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 ClnCor: largest displacement from symmetrization is 5.09D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 -0.00009 0.00000 -0.00015 -0.00015 2.07974 R2 2.06587 -0.00015 -0.00013 -0.00024 -0.00036 2.06551 R3 2.07989 -0.00009 0.00000 -0.00015 -0.00015 2.07974 R4 2.68114 -0.00026 -0.00137 0.00006 -0.00130 2.67984 R5 1.82443 -0.00025 -0.00007 -0.00039 -0.00046 1.82397 A1 1.88422 -0.00009 -0.00033 -0.00071 -0.00103 1.88319 A2 1.89052 -0.00014 -0.00028 -0.00075 -0.00103 1.88949 A3 1.96773 0.00019 0.00036 0.00112 0.00148 1.96921 A4 1.88422 -0.00009 -0.00033 -0.00071 -0.00103 1.88319 A5 1.86589 -0.00007 0.00016 -0.00022 -0.00006 1.86584 A6 1.96773 0.00019 0.00036 0.00112 0.00148 1.96921 A7 1.87881 0.00016 0.00002 0.00153 0.00155 1.88036 D1 1.07374 0.00005 0.00009 0.00037 0.00046 1.07420 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.07374 -0.00005 -0.00009 -0.00037 -0.00046 -1.07420 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000144 0.000300 YES Maximum Displacement 0.002140 0.001800 NO RMS Displacement 0.001100 0.001200 YES Predicted change in Energy=-8.661416D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037183 0.651523 0.000000 2 1 0 -0.572143 1.011624 0.891828 3 1 0 0.958065 1.103377 0.000000 4 1 0 -0.572143 1.011624 -0.891828 5 8 0 0.148264 -0.754408 0.000000 6 1 0 -0.724714 -1.166147 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100551 0.000000 3 H 1.093019 1.773503 0.000000 4 H 1.100551 1.783656 1.773503 0.000000 5 O 1.418108 2.105519 2.026609 2.105519 0.000000 6 H 1.943353 2.358245 2.825329 2.358245 0.965204 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046671 0.660292 0.000000 2 1 0 -0.436604 1.087258 0.891828 3 1 0 1.092462 0.978118 0.000000 4 1 0 -0.436604 1.087258 -0.891828 5 8 0 0.046671 -0.757816 0.000000 6 1 0 -0.872653 -1.051860 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 127.7152854 24.7783631 23.8986791 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2458964968 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 50 RedAO= T EigKep= 1.31D-02 NBF= 35 15 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 35 15 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh1216\1styearlab\LH1216_ch3oh_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000046 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=1714930. 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) = -115.723964207 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009673 0.000029104 0.000000000 2 1 -0.000011460 -0.000018609 0.000001710 3 1 0.000021980 -0.000017564 0.000000000 4 1 -0.000011460 -0.000018609 -0.000001710 5 8 -0.000004623 -0.000003709 0.000000000 6 1 0.000015235 0.000029387 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029387 RMS 0.000014576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036942 RMS 0.000019755 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.91D-07 DEPred=-8.66D-07 R= 9.13D-01 Trust test= 9.13D-01 RLast= 3.53D-03 DXMaxT set to 4.78D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36596 R2 -0.00363 0.37297 R3 -0.00634 -0.00363 0.36596 R4 0.02300 0.01723 0.02300 0.33119 R5 -0.00446 -0.00164 -0.00446 -0.01178 0.55076 A1 0.00322 -0.00033 0.00322 -0.02626 -0.00545 A2 0.00215 0.00512 0.00215 -0.02052 0.00574 A3 -0.00079 -0.00202 -0.00079 0.02399 0.00043 A4 0.00322 -0.00033 0.00322 -0.02626 -0.00545 A5 -0.00459 0.00146 -0.00459 0.02158 0.00454 A6 -0.00079 -0.00202 -0.00079 0.02399 0.00043 A7 -0.00101 0.00547 -0.00101 0.04525 0.00984 D1 0.00233 -0.00548 0.00233 -0.01046 -0.01205 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00233 0.00548 -0.00233 0.01046 0.01205 A1 A2 A3 A4 A5 A1 0.15890 A2 -0.00093 0.15997 A3 0.00524 -0.00647 0.16047 A4 -0.00110 -0.00093 0.00524 0.15890 A5 -0.00821 0.01503 -0.00375 -0.00821 0.16798 A6 0.00524 -0.00647 0.00047 0.00524 -0.00375 A7 -0.00714 0.00740 -0.00463 -0.00714 0.01562 D1 -0.00019 -0.00462 0.01357 -0.00019 -0.02306 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00019 0.00462 -0.01357 0.00019 0.02306 A6 A7 D1 D2 D3 A6 0.16047 A7 -0.00463 0.18306 D1 0.01357 -0.01427 0.02130 D2 0.00000 0.00000 0.00000 0.01295 D3 -0.01357 0.01427 -0.00835 0.00000 0.02130 ITU= 0 1 1 1 0 Eigenvalues --- 0.01295 0.10418 0.10534 0.13411 0.16000 Eigenvalues --- 0.16124 0.20510 0.32851 0.37230 0.37419 Eigenvalues --- 0.39209 0.55220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.25377744D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88344 0.13688 -0.02032 Iteration 1 RMS(Cart)= 0.00014684 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.15D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07974 0.00000 0.00002 -0.00002 -0.00001 2.07973 R2 2.06551 0.00001 0.00003 0.00000 0.00003 2.06554 R3 2.07974 0.00000 0.00002 -0.00002 -0.00001 2.07973 R4 2.67984 -0.00002 0.00000 0.00001 0.00001 2.67985 R5 1.82397 -0.00003 0.00005 -0.00009 -0.00004 1.82393 A1 1.88319 0.00003 0.00008 0.00010 0.00018 1.88338 A2 1.88949 0.00001 0.00009 -0.00004 0.00005 1.88953 A3 1.96921 -0.00002 -0.00013 0.00000 -0.00014 1.96907 A4 1.88319 0.00003 0.00008 0.00010 0.00018 1.88338 A5 1.86584 -0.00002 0.00002 -0.00014 -0.00011 1.86572 A6 1.96921 -0.00002 -0.00013 0.00000 -0.00014 1.96907 A7 1.88036 -0.00004 -0.00018 -0.00002 -0.00020 1.88016 D1 1.07420 -0.00001 -0.00004 -0.00003 -0.00008 1.07412 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.07420 0.00001 0.00004 0.00003 0.00008 -1.07412 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000383 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-1.438724D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 -DE/DX = 0.0 ! ! R2 R(1,3) 1.093 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4181 -DE/DX = 0.0 ! ! R5 R(5,6) 0.9652 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8989 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2597 -DE/DX = 0.0 ! ! A3 A(2,1,5) 112.8274 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8989 -DE/DX = 0.0 ! ! A5 A(3,1,5) 106.9045 -DE/DX = 0.0 ! ! A6 A(4,1,5) 112.8274 -DE/DX = 0.0 ! ! A7 A(1,5,6) 107.7368 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 61.547 -DE/DX = 0.0 ! ! D2 D(3,1,5,6) 180.0 -DE/DX = 0.0 ! ! D3 D(4,1,5,6) -61.547 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037183 0.651523 0.000000 2 1 0 -0.572143 1.011624 0.891828 3 1 0 0.958065 1.103377 0.000000 4 1 0 -0.572143 1.011624 -0.891828 5 8 0 0.148264 -0.754408 0.000000 6 1 0 -0.724714 -1.166147 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100551 0.000000 3 H 1.093019 1.773503 0.000000 4 H 1.100551 1.783656 1.773503 0.000000 5 O 1.418108 2.105519 2.026609 2.105519 0.000000 6 H 1.943353 2.358245 2.825329 2.358245 0.965204 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046671 0.660292 0.000000 2 1 0 -0.436604 1.087258 0.891828 3 1 0 1.092462 0.978118 0.000000 4 1 0 -0.436604 1.087258 -0.891828 5 8 0 0.046671 -0.757816 0.000000 6 1 0 -0.872653 -1.051860 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 127.7152854 24.7783631 23.8986791 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14032 -10.22504 -1.01058 -0.67799 -0.50123 Alpha occ. eigenvalues -- -0.43327 -0.41891 -0.32942 -0.26493 Alpha virt. eigenvalues -- 0.07706 0.13104 0.16702 0.17527 0.20619 Alpha virt. eigenvalues -- 0.53165 0.55958 0.57161 0.76383 0.83187 Alpha virt. eigenvalues -- 0.84336 0.88115 0.94309 0.96510 1.00999 Alpha virt. eigenvalues -- 1.06735 1.36343 1.40243 1.52372 1.59041 Alpha virt. eigenvalues -- 1.81391 1.92413 1.98392 2.03899 2.05894 Alpha virt. eigenvalues -- 2.06656 2.33321 2.37273 2.54626 2.58204 Alpha virt. eigenvalues -- 2.66914 2.69657 2.78808 2.84839 2.97342 Alpha virt. eigenvalues -- 3.15638 3.35570 3.41209 3.51579 3.84018 Alpha virt. eigenvalues -- 4.40851 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14032 -10.22504 -1.01058 -0.67799 -0.50123 1 1 C 1S 0.00001 0.99292 -0.07445 -0.18046 0.02597 2 2S 0.00023 0.04881 0.14153 0.36653 -0.04959 3 2PX 0.00008 -0.00004 -0.00620 0.02259 0.18948 4 2PY -0.00035 -0.00055 -0.10455 0.06203 -0.25174 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00156 -0.01345 0.04856 0.31820 -0.05786 7 3PX -0.00043 -0.00010 -0.00827 -0.00071 0.08498 8 3PY 0.00084 -0.00046 0.00431 0.02953 -0.08802 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00004 -0.00900 -0.01067 -0.00639 -0.00334 11 4YY 0.00029 -0.00884 0.01866 -0.01363 0.02323 12 4ZZ 0.00007 -0.00902 -0.01190 -0.00780 -0.01433 13 4XY -0.00002 0.00002 0.00293 -0.00328 -0.00696 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 0.00002 -0.00018 0.02575 0.13452 -0.11941 17 2S -0.00006 0.00256 0.00226 0.04373 -0.07691 18 3PX 0.00001 -0.00004 0.00205 0.00565 0.00000 19 3PY 0.00003 0.00006 -0.00287 -0.00375 -0.00066 20 3PZ 0.00005 0.00009 -0.00336 -0.00986 0.00584 21 3 H 1S 0.00011 -0.00018 0.02690 0.14486 0.02752 22 2S 0.00021 0.00262 0.00883 0.05104 0.01578 23 3PX 0.00004 0.00010 -0.00402 -0.01211 0.00143 24 3PY 0.00006 0.00006 -0.00247 -0.00241 -0.00428 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00002 -0.00018 0.02575 0.13452 -0.11941 27 2S -0.00006 0.00256 0.00226 0.04373 -0.07691 28 3PX 0.00001 -0.00004 0.00205 0.00565 0.00000 29 3PY 0.00003 0.00006 -0.00287 -0.00375 -0.00066 30 3PZ -0.00005 -0.00009 0.00336 0.00986 -0.00584 31 5 O 1S 0.99282 -0.00010 -0.20340 0.06005 -0.03947 32 2S 0.02609 -0.00012 0.44920 -0.13740 0.09216 33 2PX -0.00099 0.00001 -0.08789 0.11182 0.34449 34 2PY 0.00052 -0.00012 0.07137 0.17326 0.25030 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01108 0.00159 0.42661 -0.16859 0.14670 37 3PX -0.00002 0.00028 -0.02890 0.04540 0.17515 38 3PY 0.00022 0.00001 0.04272 0.07882 0.11069 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00771 -0.00017 -0.00063 -0.00800 -0.02081 41 4YY -0.00797 -0.00076 0.00875 0.01753 0.01173 42 4ZZ -0.00787 0.00002 -0.00997 0.00059 0.00150 43 4XY 0.00007 -0.00001 -0.00138 -0.00387 0.00391 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 0.00022 0.00011 0.14306 -0.12500 -0.21191 47 2S -0.00122 0.00047 0.01627 -0.04635 -0.13753 48 3PX -0.00024 0.00008 0.02124 -0.01321 -0.01194 49 3PY -0.00013 0.00020 0.00912 -0.00083 -0.00075 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.43327 -0.41891 -0.32942 -0.26493 0.07706 1 1 C 1S 0.00000 -0.00543 0.01363 0.00000 0.03387 2 2S 0.00000 0.01119 -0.03358 0.00000 -0.03544 3 2PX 0.00000 -0.33235 -0.25690 0.00000 0.03136 4 2PY 0.00000 -0.24134 0.14330 0.00000 -0.20398 5 2PZ 0.42016 0.00000 0.00000 -0.17875 0.00000 6 3S 0.00000 0.02232 -0.03258 0.00000 -0.64335 7 3PX 0.00000 -0.16441 -0.07542 0.00000 0.02172 8 3PY 0.00000 -0.09619 0.04286 0.00000 -0.57573 9 3PZ 0.17323 0.00000 0.00000 -0.02245 0.00000 10 4XX 0.00000 -0.02112 -0.00915 0.00000 0.01690 11 4YY 0.00000 0.01950 -0.00405 0.00000 -0.00703 12 4ZZ 0.00000 0.00052 0.01518 0.00000 0.01069 13 4XY 0.00000 -0.00378 -0.02453 0.00000 -0.00625 14 4XZ -0.01554 0.00000 0.00000 0.01006 0.00000 15 4YZ 0.00406 0.00000 0.00000 -0.03279 0.00000 16 2 H 1S 0.20308 0.03695 0.11390 -0.14857 0.00824 17 2S 0.17208 0.02411 0.13837 -0.19828 0.46973 18 3PX 0.00490 -0.00471 -0.00352 -0.00313 -0.00409 19 3PY -0.00513 -0.00435 0.00101 -0.00003 -0.00559 20 3PZ -0.00227 -0.00174 -0.00533 0.00115 0.00306 21 3 H 1S 0.00000 -0.23670 -0.17712 0.00000 0.00749 22 2S 0.00000 -0.18682 -0.18524 0.00000 0.31414 23 3PX 0.00000 0.00625 0.00364 0.00000 0.00401 24 3PY 0.00000 0.00051 0.00301 0.00000 -0.00776 25 3PZ 0.00779 0.00000 0.00000 -0.00486 0.00000 26 4 H 1S -0.20308 0.03695 0.11390 0.14857 0.00824 27 2S -0.17208 0.02411 0.13837 0.19828 0.46973 28 3PX -0.00490 -0.00471 -0.00352 0.00313 -0.00409 29 3PY 0.00513 -0.00435 0.00101 0.00003 -0.00559 30 3PZ -0.00227 0.00174 0.00533 0.00115 -0.00306 31 5 O 1S 0.00000 0.03132 -0.06665 0.00000 0.09013 32 2S 0.00000 -0.05803 0.12995 0.00000 -0.11259 33 2PX 0.00000 -0.09461 0.39879 0.00000 0.25046 34 2PY 0.00000 0.35232 -0.24076 0.00000 -0.01413 35 2PZ 0.25641 0.00000 0.00000 0.59487 0.00000 36 3S 0.00000 -0.14066 0.32711 0.00000 -1.11893 37 3PX 0.00000 -0.06344 0.26574 0.00000 0.44737 38 3PY 0.00000 0.20073 -0.17057 0.00000 -0.04136 39 3PZ 0.16208 0.00000 0.00000 0.45629 0.00000 40 4XX 0.00000 0.00148 -0.02935 0.00000 0.02794 41 4YY 0.00000 0.01375 -0.01052 0.00000 0.03560 42 4ZZ 0.00000 0.00106 -0.00012 0.00000 0.04788 43 4XY 0.00000 -0.02310 0.01000 0.00000 0.00703 44 4XZ -0.00960 0.00000 0.00000 -0.01953 0.00000 45 4YZ 0.01524 0.00000 0.00000 0.01030 0.00000 46 6 H 1S 0.00000 -0.04498 -0.15221 0.00000 0.11132 47 2S 0.00000 -0.04683 -0.12187 0.00000 1.21515 48 3PX 0.00000 -0.00650 0.00110 0.00000 -0.00674 49 3PY 0.00000 0.01144 -0.01030 0.00000 -0.00018 50 3PZ 0.00855 0.00000 0.00000 0.01974 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.13104 0.16702 0.17527 0.20619 0.53165 1 1 C 1S -0.15487 -0.01282 0.00000 0.05890 -0.03256 2 2S 0.21297 0.01079 0.00000 -0.08870 0.36909 3 2PX -0.00539 -0.41517 0.00000 -0.09848 0.08833 4 2PY 0.06617 -0.08408 0.00000 0.30985 -0.94009 5 2PZ 0.00000 0.00000 -0.45775 0.00000 0.00000 6 3S 2.39421 0.09432 0.00000 -0.69821 -0.46572 7 3PX 0.00690 -1.25691 0.00000 -0.45844 -0.24176 8 3PY 0.17147 -0.35176 0.00000 1.30737 1.48314 9 3PZ 0.00000 0.00000 -1.30258 0.00000 0.00000 10 4XX -0.00646 0.02141 0.00000 -0.00961 0.04249 11 4YY -0.01809 -0.01249 0.00000 0.02748 -0.05535 12 4ZZ -0.01207 -0.00922 0.00000 -0.02545 0.00835 13 4XY -0.00307 0.00768 0.00000 -0.00373 0.00859 14 4XZ 0.00000 0.00000 -0.01584 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00361 0.00000 0.00000 16 2 H 1S -0.02672 -0.04197 0.07142 -0.06163 -0.14363 17 2S -1.08974 -0.71551 1.50912 -0.43560 -0.12220 18 3PX 0.00040 -0.00871 -0.00784 -0.00139 -0.01374 19 3PY -0.00357 -0.00530 0.00294 0.01381 -0.00583 20 3PZ -0.00424 -0.00485 -0.00011 -0.00768 0.01025 21 3 H 1S -0.02291 0.11371 0.00000 -0.01780 0.02083 22 2S -1.05298 1.74934 0.00000 0.48438 -0.02312 23 3PX -0.00361 0.00501 0.00000 -0.00305 0.00500 24 3PY -0.00330 -0.00122 0.00000 0.01010 -0.01059 25 3PZ 0.00000 0.00000 -0.01324 0.00000 0.00000 26 4 H 1S -0.02672 -0.04197 -0.07142 -0.06163 -0.14363 27 2S -1.08974 -0.71551 -1.50912 -0.43560 -0.12220 28 3PX 0.00040 -0.00871 0.00784 -0.00139 -0.01374 29 3PY -0.00357 -0.00530 -0.00294 0.01381 -0.00583 30 3PZ 0.00424 0.00485 -0.00011 0.00768 -0.01025 31 5 O 1S 0.05177 0.00938 0.00000 -0.04560 0.00582 32 2S -0.04318 -0.01849 0.00000 0.06015 -0.16723 33 2PX 0.11917 0.01886 0.00000 0.18366 0.05291 34 2PY -0.10025 -0.14466 0.00000 0.36348 -0.28983 35 2PZ 0.00000 0.00000 0.10483 0.00000 0.00000 36 3S -0.71684 -0.13484 0.00000 0.62752 0.83083 37 3PX 0.19292 0.09285 0.00000 0.37121 0.01940 38 3PY -0.22999 -0.24864 0.00000 0.80121 0.24358 39 3PZ 0.00000 0.00000 0.23356 0.00000 0.00000 40 4XX 0.02388 0.00055 0.00000 -0.02408 -0.09067 41 4YY 0.03433 -0.00242 0.00000 0.00007 0.11063 42 4ZZ 0.02819 -0.00080 0.00000 -0.02095 -0.08620 43 4XY 0.00782 -0.01148 0.00000 -0.00963 0.00972 44 4XZ 0.00000 0.00000 -0.01311 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00957 0.00000 0.00000 46 6 H 1S 0.05604 -0.04447 0.00000 0.06133 -0.08936 47 2S 0.51277 -0.28366 0.00000 0.88766 0.25534 48 3PX -0.00542 0.00145 0.00000 -0.00049 0.01506 49 3PY -0.00721 0.00624 0.00000 0.00774 -0.03642 50 3PZ 0.00000 0.00000 0.00708 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.55958 0.57161 0.76383 0.83187 0.84336 1 1 C 1S -0.00695 0.00000 0.00669 0.00000 -0.02001 2 2S 0.08541 0.00000 -0.00032 0.00000 0.04468 3 2PX -0.73326 0.00000 0.38506 0.00000 0.59159 4 2PY -0.19125 0.00000 -0.10359 0.00000 -0.03094 5 2PZ 0.00000 -0.72006 0.00000 0.75750 0.00000 6 3S -0.05498 0.00000 -0.14974 0.00000 0.10792 7 3PX 1.68244 0.00000 -0.88525 0.00000 -1.20696 8 3PY 0.24756 0.00000 0.05704 0.00000 0.13586 9 3PZ 0.00000 1.72662 0.00000 -1.48159 0.00000 10 4XX -0.06652 0.00000 -0.02551 0.00000 -0.16569 11 4YY 0.01290 0.00000 -0.06390 0.00000 0.05674 12 4ZZ 0.07052 0.00000 0.08072 0.00000 0.08555 13 4XY -0.02134 0.00000 -0.13675 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0.00000 0.00000 0.00000 46 6 H 1S -0.00002 -0.00107 0.00000 0.00000 0.00000 47 2S -0.00049 -0.00379 -0.00001 -0.00002 -0.00001 48 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 O 1S 2.07531 32 2S -0.04105 0.50017 33 2PX 0.00000 0.00000 0.61377 34 2PY 0.00000 0.00000 0.00000 0.55972 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.83923 36 3S -0.03944 0.42653 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.18048 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.15667 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.31394 40 4XX -0.00035 -0.00569 0.00000 0.00000 0.00000 41 4YY -0.00053 0.00025 0.00000 0.00000 0.00000 42 4ZZ -0.00039 -0.00515 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00131 0.02180 0.08414 0.00754 0.00000 47 2S 0.00065 -0.00918 0.02765 0.00256 0.00000 48 3PX -0.00054 0.00684 0.00425 0.00190 0.00000 49 3PY -0.00003 0.00043 0.00191 0.00125 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00389 36 37 38 39 40 36 3S 0.71771 37 3PX 0.00000 0.21644 38 3PY 0.00000 0.00000 0.17935 39 3PZ 0.00000 0.00000 0.00000 0.46893 40 4XX -0.01659 0.00000 0.00000 0.00000 0.00284 41 4YY -0.00415 0.00000 0.00000 0.00000 0.00000 42 4ZZ -0.00616 0.00000 0.00000 0.00000 0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00640 0.09378 0.00364 0.00000 0.01001 47 2S -0.05267 0.05151 0.00200 0.00000 0.00623 48 3PX 0.00536 0.00044 0.00068 0.00000 0.00020 49 3PY -0.00017 0.00090 0.00204 0.00000 0.00016 50 3PZ 0.00000 0.00000 0.00000 0.00571 0.00000 41 42 43 44 45 41 4YY 0.00177 42 4ZZ 0.00001 0.00033 43 4XY 0.00000 0.00000 0.00133 44 4XZ 0.00000 0.00000 0.00000 0.00095 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 46 6 H 1S -0.00098 -0.00061 -0.00040 0.00000 0.00000 47 2S -0.00132 -0.00033 -0.00004 0.00000 0.00000 48 3PX -0.00012 -0.00008 0.00006 0.00000 0.00000 49 3PY -0.00004 -0.00001 0.00020 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00035 -0.00008 46 47 48 49 50 46 6 H 1S 0.21238 47 2S 0.07626 0.07675 48 3PX 0.00000 0.00000 0.00162 49 3PY 0.00000 0.00000 0.00000 0.00064 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00093 Gross orbital populations: 1 1 1 C 1S 1.99175 2 2S 0.69464 3 2PX 0.74404 4 2PY 0.57781 5 2PZ 0.73029 6 3S 0.53998 7 3PX 0.34047 8 3PY 0.13542 9 3PZ 0.30271 10 4XX -0.00856 11 4YY 0.00377 12 4ZZ -0.01118 13 4XY 0.01069 14 4XZ 0.00541 15 4YZ 0.01669 16 2 H 1S 0.53816 17 2S 0.36103 18 3PX 0.00325 19 3PY 0.00235 20 3PZ 0.00574 21 3 H 1S 0.53651 22 2S 0.33152 23 3PX 0.00707 24 3PY 0.00161 25 3PZ 0.00248 26 4 H 1S 0.53816 27 2S 0.36103 28 3PX 0.00325 29 3PY 0.00235 30 3PZ 0.00574 31 5 O 1S 1.99253 32 2S 0.89769 33 2PX 0.91292 34 2PY 0.84324 35 2PZ 1.16040 36 3S 0.97243 37 3PX 0.52494 38 3PY 0.45814 39 3PZ 0.76681 40 4XX -0.00362 41 4YY 0.01045 42 4ZZ -0.01267 43 4XY 0.00438 44 4XZ 0.00119 45 4YZ 0.00302 46 6 H 1S 0.50009 47 2S 0.15478 48 3PX 0.02009 49 3PY 0.00823 50 3PZ 0.01076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.700904 0.374562 0.397022 0.374562 0.260249 -0.033353 2 H 0.374562 0.668288 -0.038002 -0.052420 -0.036336 -0.005557 3 H 0.397022 -0.038002 0.588792 -0.038002 -0.037633 0.007020 4 H 0.374562 -0.052420 -0.038002 0.668288 -0.036336 -0.005557 5 O 0.260249 -0.036336 -0.037633 -0.036336 8.095340 0.286558 6 H -0.033353 -0.005557 0.007020 -0.005557 0.286558 0.444830 Mulliken charges: 1 1 C -0.073947 2 H 0.089464 3 H 0.120804 4 H 0.089464 5 O -0.531843 6 H 0.306059 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225784 5 O -0.225784 Electronic spatial extent (au): = 84.0277 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4120 Y= 0.8795 Z= 0.0000 Tot= 1.6635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5748 YY= -12.9881 ZZ= -13.5512 XY= 2.0931 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1299 YY= -0.2834 ZZ= -0.8466 XY= 2.0931 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1415 YYY= -4.0866 ZZZ= 0.0000 XYY= -2.1403 XXY= -2.2828 XXZ= 0.0000 XZZ= -0.5423 YZZ= -0.6222 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.6991 YYYY= -60.8231 ZZZZ= -19.1468 XXXY= 0.9938 XXXZ= 0.0000 YYYX= 1.1368 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.0633 XXZZ= -6.6859 YYZZ= -13.6810 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7604 N-N= 4.024589649682D+01 E-N=-3.516299451988D+02 KE= 1.147101449817D+02 Symmetry A' KE= 1.080818309758D+02 Symmetry A" KE= 6.628314005872D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.140325 29.030226 2 O -10.225045 15.885203 3 O -1.010577 2.525084 4 O -0.677994 1.564124 5 O -0.501235 1.613976 6 O -0.433270 1.143854 7 O -0.418910 1.489733 8 O -0.329421 1.932569 9 O -0.264926 2.170303 10 V 0.077059 1.164610 11 V 0.131037 1.208096 12 V 0.167015 1.015461 13 V 0.175274 1.000889 14 V 0.206192 1.745384 15 V 0.531646 2.418865 16 V 0.559581 1.685775 17 V 0.571612 1.695895 18 V 0.763833 2.367171 19 V 0.831874 2.467212 20 V 0.843363 2.769368 21 V 0.881154 2.685425 22 V 0.943092 2.514802 23 V 0.965095 3.363165 24 V 1.009987 2.371562 25 V 1.067355 2.781427 26 V 1.363429 2.406110 27 V 1.402434 2.460954 28 V 1.523722 2.580366 29 V 1.590412 2.566677 30 V 1.813908 2.847543 31 V 1.924128 2.992460 32 V 1.983923 3.582248 33 V 2.038989 2.838020 34 V 2.058936 3.175625 35 V 2.066564 3.099520 36 V 2.333211 3.543301 37 V 2.372730 3.294792 38 V 2.546261 3.502912 39 V 2.582039 3.817810 40 V 2.669139 3.631606 41 V 2.696567 3.703713 42 V 2.788078 4.281100 43 V 2.848393 3.869416 44 V 2.973423 4.144370 45 V 3.156375 4.852496 46 V 3.355700 5.598643 47 V 3.412085 5.040449 48 V 3.515789 5.991284 49 V 3.840181 9.183418 50 V 4.408513 9.873888 Total kinetic energy from orbitals= 1.147101449817D+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: ch3oh optimisation LH1216 Storage needed: 7784 in NPA, 10201 in NBO ( 268435216 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99949 -10.11744 2 C 1 S Val( 2S) 1.09927 -0.26868 3 C 1 S Ryd( 3S) 0.00203 1.04705 4 C 1 S Ryd( 4S) 0.00005 4.26700 5 C 1 px Val( 2p) 1.23200 -0.08563 6 C 1 px Ryd( 3p) 0.00097 0.58329 7 C 1 py Val( 2p) 0.76331 -0.06072 8 C 1 py Ryd( 3p) 0.00301 0.55543 9 C 1 pz Val( 2p) 1.21060 -0.07892 10 C 1 pz Ryd( 3p) 0.00012 0.60246 11 C 1 dxy Ryd( 3d) 0.00125 2.20886 12 C 1 dxz Ryd( 3d) 0.00051 2.28935 13 C 1 dyz Ryd( 3d) 0.00191 2.24451 14 C 1 dx2y2 Ryd( 3d) 0.00158 2.35710 15 C 1 dz2 Ryd( 3d) 0.00080 2.34216 16 H 2 S Val( 1S) 0.80974 0.06105 17 H 2 S Ryd( 2S) 0.00150 0.62870 18 H 2 px Ryd( 2p) 0.00016 2.43373 19 H 2 py Ryd( 2p) 0.00011 2.37897 20 H 2 pz Ryd( 2p) 0.00034 2.74953 21 H 3 S Val( 1S) 0.78375 0.08074 22 H 3 S Ryd( 2S) 0.00082 0.62533 23 H 3 px Ryd( 2p) 0.00040 2.94548 24 H 3 py Ryd( 2p) 0.00007 2.32980 25 H 3 pz Ryd( 2p) 0.00011 2.31033 26 H 4 S Val( 1S) 0.80974 0.06105 27 H 4 S Ryd( 2S) 0.00150 0.62870 28 H 4 px Ryd( 2p) 0.00016 2.43373 29 H 4 py Ryd( 2p) 0.00011 2.37897 30 H 4 pz Ryd( 2p) 0.00034 2.74953 31 O 5 S Cor( 1S) 1.99985 -18.96227 32 O 5 S Val( 2S) 1.69398 -0.86688 33 O 5 S Ryd( 3S) 0.00137 1.56437 34 O 5 S Ryd( 4S) 0.00001 3.71885 35 O 5 px Val( 2p) 1.61899 -0.27084 36 O 5 px Ryd( 3p) 0.00161 1.07558 37 O 5 py Val( 2p) 1.46280 -0.26932 38 O 5 py Ryd( 3p) 0.00209 1.02873 39 O 5 pz Val( 2p) 1.95833 -0.27987 40 O 5 pz Ryd( 3p) 0.00206 0.97722 41 O 5 dxy Ryd( 3d) 0.00145 2.21662 42 O 5 dxz Ryd( 3d) 0.00130 1.94806 43 O 5 dyz Ryd( 3d) 0.00072 2.00098 44 O 5 dx2y2 Ryd( 3d) 0.00131 2.71305 45 O 5 dz2 Ryd( 3d) 0.00118 2.21156 46 H 6 S Val( 1S) 0.52282 0.14729 47 H 6 S Ryd( 2S) 0.00159 0.62536 48 H 6 px Ryd( 2p) 0.00112 3.00564 49 H 6 py Ryd( 2p) 0.00060 2.42835 50 H 6 pz Ryd( 2p) 0.00107 2.29449 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.31691 1.99949 4.30518 0.01224 6.31691 H 2 0.18814 0.00000 0.80974 0.00211 0.81186 H 3 0.21487 0.00000 0.78375 0.00139 0.78513 H 4 0.18814 0.00000 0.80974 0.00211 0.81186 O 5 -0.74705 1.99985 6.73411 0.01309 8.74705 H 6 0.47280 0.00000 0.52282 0.00438 0.52720 ======================================================================= * Total * 0.00000 3.99934 13.96534 0.03532 18.00000 Natural Population -------------------------------------------------------- Core 3.99934 ( 99.9834% of 4) Valence 13.96534 ( 99.7525% of 14) Natural Minimal Basis 17.96468 ( 99.8038% of 18) Natural Rydberg Basis 0.03532 ( 0.1962% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.21)3d( 0.01) H 2 1S( 0.81) H 3 1S( 0.78) H 4 1S( 0.81) O 5 [core]2S( 1.69)2p( 5.04)3p( 0.01)3d( 0.01) H 6 1S( 0.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.92144 0.07856 2 5 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99933 ( 99.983% of 4) Valence Lewis 13.92210 ( 99.444% of 14) ================== ============================ Total Lewis 17.92144 ( 99.564% of 18) ----------------------------------------------------- Valence non-Lewis 0.06286 ( 0.349% of 18) Rydberg non-Lewis 0.01570 ( 0.087% of 18) ================== ============================ Total non-Lewis 0.07856 ( 0.436% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99819) BD ( 1) C 1 - H 2 ( 60.12%) 0.7754* C 1 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.06%) 0.0001 0.5114 0.0112 0.0006 -0.3920 0.0072 0.2906 0.0034 0.7068 -0.0055 -0.0071 -0.0146 0.0140 0.0032 0.0118 ( 39.88%) 0.6315* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0043 0.0086 -0.0085 -0.0179 2. (1.99197) BD ( 1) C 1 - H 3 ( 61.01%) 0.7811* C 1 s( 25.72%)p 2.89( 74.22%)d 0.00( 0.06%) -0.0001 0.5072 0.0036 0.0000 0.8305 -0.0112 0.2284 -0.0069 0.0000 0.0000 0.0110 0.0000 0.0000 0.0195 -0.0099 ( 38.99%) 0.6244* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0020 -0.0207 -0.0065 0.0000 3. (1.99819) BD ( 1) C 1 - H 4 ( 60.12%) 0.7754* C 1 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.06%) 0.0001 0.5114 0.0112 0.0006 -0.3920 0.0072 0.2906 0.0034 -0.7068 0.0055 -0.0071 0.0146 -0.0140 0.0032 0.0118 ( 39.88%) 0.6315* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0043 0.0086 -0.0085 0.0179 4. (1.99880) BD ( 1) C 1 - O 5 ( 33.62%) 0.5799* C 1 s( 22.13%)p 3.51( 77.67%)d 0.01( 0.20%) 0.0001 0.4680 -0.0472 -0.0025 -0.0436 0.0125 -0.8787 -0.0512 0.0000 0.0000 0.0039 0.0000 0.0000 -0.0383 -0.0228 ( 66.38%) 0.8147* O 5 s( 29.08%)p 2.43( 70.82%)d 0.00( 0.10%) 0.0000 0.5391 -0.0161 0.0011 -0.0230 0.0104 0.8412 0.0044 0.0000 0.0000 -0.0148 0.0000 0.0000 -0.0185 -0.0200 5. (1.99066) BD ( 1) O 5 - H 6 ( 73.92%) 0.8598* O 5 s( 20.07%)p 3.98( 79.85%)d 0.00( 0.08%) 0.0001 -0.4476 0.0173 0.0008 0.8372 0.0166 0.3097 0.0368 0.0000 0.0000 0.0013 0.0000 0.0000 -0.0225 0.0185 ( 26.08%) 0.5107* H 6 s( 99.81%)p 0.00( 0.19%) -0.9991 0.0031 -0.0410 -0.0140 0.0000 6. (1.99948) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99985) CR ( 1) O 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.98356) LP ( 1) O 5 s( 50.88%)p 0.96( 49.06%)d 0.00( 0.06%) 0.0000 0.7131 0.0163 -0.0002 0.5438 -0.0089 -0.4413 0.0025 0.0000 0.0000 0.0222 0.0000 0.0000 -0.0073 0.0078 9. (1.96073) LP ( 2) O 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0155 0.0000 -0.0257 0.0180 0.0000 0.0000 10. (0.00213) RY*( 1) C 1 s( 14.41%)p 4.91( 70.73%)d 1.03( 14.86%) 0.0000 0.0234 0.3550 -0.1325 0.0049 -0.4669 -0.0538 0.6974 0.0000 0.0000 -0.3820 0.0000 0.0000 -0.0483 0.0173 11. (0.00167) RY*( 2) C 1 s( 0.00%)p 1.00( 2.15%)d45.59( 97.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0189 0.1453 0.0000 -0.0233 0.9889 0.0000 0.0000 12. (0.00108) RY*( 3) C 1 s( 0.81%)p22.02( 17.85%)d99.99( 81.34%) 0.0000 -0.0111 0.0795 0.0407 0.0183 0.2480 0.0255 -0.3406 0.0000 0.0000 -0.8283 0.0000 0.0000 -0.3495 -0.0710 13. (0.00004) RY*( 4) C 1 s( 14.68%)p 5.66( 83.08%)d 0.15( 2.24%) 14. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00( 97.89%)d 0.02( 2.11%) 15. (0.00000) RY*( 6) C 1 s( 75.22%)p 0.27( 20.39%)d 0.06( 4.39%) 16. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 17. (0.00000) RY*( 8) C 1 s( 94.55%)p 0.06( 5.44%)d 0.00( 0.01%) 18. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 2.11%)d46.45( 97.89%) 19. (0.00000) RY*(10) C 1 s( 0.15%)p 5.59( 0.86%)d99.99( 98.98%) 20. (0.00155) RY*( 1) H 2 s( 97.62%)p 0.02( 2.38%) -0.0034 0.9880 -0.0246 -0.1195 0.0942 21. (0.00012) RY*( 2) H 2 s( 0.38%)p99.99( 99.62%) -0.0002 0.0616 -0.8113 0.2713 -0.5142 22. (0.00006) RY*( 3) H 2 s( 1.99%)p49.14( 98.01%) 23. (0.00001) RY*( 4) H 2 s( 0.05%)p99.99( 99.95%) 24. (0.00083) RY*( 1) H 3 s( 98.92%)p 0.01( 1.08%) 0.0002 0.9946 0.1037 -0.0055 0.0000 25. (0.00011) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 26. (0.00005) RY*( 3) H 3 s( 0.52%)p99.99( 99.48%) 27. (0.00002) RY*( 4) H 3 s( 0.61%)p99.99( 99.39%) 28. (0.00155) RY*( 1) H 4 s( 97.62%)p 0.02( 2.38%) -0.0034 0.9880 -0.0246 -0.1195 -0.0942 29. (0.00012) RY*( 2) H 4 s( 0.38%)p99.99( 99.62%) -0.0002 0.0616 -0.8113 0.2713 0.5142 30. (0.00006) RY*( 3) H 4 s( 1.99%)p49.14( 98.01%) 31. (0.00001) RY*( 4) H 4 s( 0.05%)p99.99( 99.95%) 32. (0.00168) RY*( 1) O 5 s( 0.00%)p 1.00( 94.83%)d 0.05( 5.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.9737 0.0000 -0.0304 0.2254 0.0000 0.0000 33. (0.00116) RY*( 2) O 5 s( 4.84%)p16.06( 77.79%)d 3.59( 17.37%) 0.0000 0.0008 0.2191 0.0202 -0.0036 -0.8582 0.0078 0.2034 0.0000 0.0000 -0.3845 0.0000 0.0000 -0.0817 0.1382 34. (0.00004) RY*( 3) O 5 s( 15.50%)p 5.01( 77.56%)d 0.45( 6.94%) 35. (0.00000) RY*( 4) O 5 s( 98.77%)p 0.01( 1.13%)d 0.00( 0.10%) 36. (0.00001) RY*( 5) O 5 s( 79.01%)p 0.27( 20.99%)d 0.00( 0.00%) 37. (0.00000) RY*( 6) O 5 s( 0.73%)p20.04( 14.58%)d99.99( 84.69%) 38. (0.00000) RY*( 7) O 5 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 39. (0.00000) RY*( 8) O 5 s( 0.00%)p 1.00( 5.12%)d18.55( 94.88%) 40. (0.00000) RY*( 9) O 5 s( 0.44%)p12.07( 5.30%)d99.99( 94.26%) 41. (0.00000) RY*(10) O 5 s( 0.69%)p 4.26( 2.92%)d99.99( 96.39%) 42. (0.00165) RY*( 1) H 6 s( 96.81%)p 0.03( 3.19%) 0.0106 0.9839 -0.1771 -0.0226 0.0000 43. (0.00107) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00070) RY*( 3) H 6 s( 0.51%)p99.99( 99.49%) -0.0083 0.0706 0.5017 -0.8621 0.0000 45. (0.00000) RY*( 4) H 6 s( 2.87%)p33.86( 97.13%) 46. (0.02194) BD*( 1) C 1 - H 2 ( 39.88%) 0.6315* C 1 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.06%) -0.0001 -0.5114 -0.0112 -0.0006 0.3920 -0.0072 -0.2906 -0.0034 -0.7068 0.0055 0.0071 0.0146 -0.0140 -0.0032 -0.0118 ( 60.12%) -0.7754* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0043 -0.0086 0.0085 0.0179 47. (0.01212) BD*( 1) C 1 - H 3 ( 38.99%) 0.6244* C 1 s( 25.72%)p 2.89( 74.22%)d 0.00( 0.06%) 0.0001 -0.5072 -0.0036 0.0000 -0.8305 0.0112 -0.2284 0.0069 0.0000 0.0000 -0.0110 0.0000 0.0000 -0.0195 0.0099 ( 61.01%) -0.7811* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0020 0.0207 0.0065 0.0000 48. (0.02194) BD*( 1) C 1 - H 4 ( 39.88%) 0.6315* C 1 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.06%) -0.0001 -0.5114 -0.0112 -0.0006 0.3920 -0.0072 -0.2906 -0.0034 0.7068 -0.0055 0.0071 -0.0146 0.0140 -0.0032 -0.0118 ( 60.12%) -0.7754* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0043 -0.0086 0.0085 -0.0179 49. (0.00069) BD*( 1) C 1 - O 5 ( 66.38%) 0.8147* C 1 s( 22.13%)p 3.51( 77.67%)d 0.01( 0.20%) 0.0001 0.4680 -0.0472 -0.0025 -0.0436 0.0125 -0.8787 -0.0512 0.0000 0.0000 0.0039 0.0000 0.0000 -0.0383 -0.0228 ( 33.62%) -0.5799* O 5 s( 29.08%)p 2.43( 70.82%)d 0.00( 0.10%) 0.0000 0.5391 -0.0161 0.0011 -0.0230 0.0104 0.8412 0.0044 0.0000 0.0000 -0.0148 0.0000 0.0000 -0.0185 -0.0200 50. (0.00618) BD*( 1) O 5 - H 6 ( 26.08%) 0.5107* O 5 s( 20.07%)p 3.98( 79.85%)d 0.00( 0.08%) -0.0001 0.4476 -0.0173 -0.0008 -0.8372 -0.0166 -0.3097 -0.0368 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0225 -0.0185 ( 73.92%) -0.8598* H 6 s( 99.81%)p 0.00( 0.19%) 0.9991 -0.0031 0.0410 0.0140 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 35.9 138.5 34.6 142.6 2.7 -- -- -- 2. BD ( 1) C 1 - H 3 90.0 16.9 90.0 15.1 1.8 -- -- -- 3. BD ( 1) C 1 - H 4 144.1 138.5 145.4 142.6 2.7 -- -- -- 4. BD ( 1) C 1 - O 5 90.0 270.0 90.0 268.1 1.9 -- -- -- 5. BD ( 1) O 5 - H 6 90.0 197.7 90.0 202.1 4.3 -- -- -- 8. LP ( 1) O 5 -- -- 90.0 320.6 -- -- -- -- 9. LP ( 2) O 5 -- -- 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 / 32. RY*( 1) O 5 0.70 1.51 0.029 2. BD ( 1) C 1 - H 3 / 33. RY*( 2) O 5 0.71 1.76 0.032 2. BD ( 1) C 1 - H 3 / 50. BD*( 1) O 5 - H 6 2.67 0.97 0.046 3. BD ( 1) C 1 - H 4 / 32. RY*( 1) O 5 0.70 1.51 0.029 5. BD ( 1) O 5 - H 6 / 12. RY*( 3) C 1 1.04 2.67 0.047 5. BD ( 1) O 5 - H 6 / 47. BD*( 1) C 1 - H 3 2.63 1.16 0.049 6. CR ( 1) C 1 / 49. BD*( 1) C 1 - O 5 1.01 10.42 0.092 7. CR ( 1) O 5 / 10. RY*( 1) C 1 1.23 19.90 0.140 8. LP ( 1) O 5 / 10. RY*( 1) C 1 2.10 1.52 0.051 8. LP ( 1) O 5 / 42. RY*( 1) H 6 0.56 1.35 0.025 8. LP ( 1) O 5 / 44. RY*( 3) H 6 0.78 2.97 0.043 8. LP ( 1) O 5 / 46. BD*( 1) C 1 - H 2 1.24 1.03 0.032 8. LP ( 1) O 5 / 47. BD*( 1) C 1 - H 3 1.53 1.05 0.036 8. LP ( 1) O 5 / 48. BD*( 1) C 1 - H 4 1.24 1.03 0.032 9. LP ( 2) O 5 / 11. RY*( 2) C 1 1.26 2.50 0.051 9. LP ( 2) O 5 / 43. RY*( 2) H 6 1.90 2.58 0.063 9. LP ( 2) O 5 / 46. BD*( 1) C 1 - H 2 6.40 0.73 0.061 9. LP ( 2) O 5 / 48. BD*( 1) C 1 - H 4 6.40 0.73 0.061 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH4O) 1. BD ( 1) C 1 - H 2 1.99819 -0.51006 32(v) 2. BD ( 1) C 1 - H 3 1.99197 -0.50625 50(v),33(v) 3. BD ( 1) C 1 - H 4 1.99819 -0.51006 32(v) 4. BD ( 1) C 1 - O 5 1.99880 -0.79579 5. BD ( 1) O 5 - H 6 1.99066 -0.69304 47(v),12(v) 6. CR ( 1) C 1 1.99948 -10.11726 49(g) 7. CR ( 1) O 5 1.99985 -18.96235 10(v) 8. LP ( 1) O 5 1.98356 -0.58888 10(v),47(v),46(v),48(v) 44(v),42(v) 9. LP ( 2) O 5 1.96073 -0.28124 46(v),48(v),43(v),11(v) 10. RY*( 1) C 1 0.00213 0.93557 11. RY*( 2) C 1 0.00167 2.21834 12. RY*( 3) C 1 0.00108 1.98093 13. RY*( 4) C 1 0.00004 0.74074 14. RY*( 5) C 1 0.00000 0.63770 15. RY*( 6) C 1 0.00000 1.11586 16. RY*( 7) C 1 0.00000 2.27428 17. RY*( 8) C 1 0.00000 4.00172 18. RY*( 9) C 1 0.00000 2.21826 19. RY*( 10) C 1 0.00000 2.34232 20. RY*( 1) H 2 0.00155 0.65872 21. RY*( 2) H 2 0.00012 2.30117 22. RY*( 3) H 2 0.00006 2.28957 23. RY*( 4) H 2 0.00001 2.93486 24. RY*( 1) H 3 0.00083 0.62712 25. RY*( 2) H 3 0.00011 2.31033 26. RY*( 3) H 3 0.00005 2.38079 27. RY*( 4) H 3 0.00002 2.88715 28. RY*( 1) H 4 0.00155 0.65872 29. RY*( 2) H 4 0.00012 2.30117 30. RY*( 3) H 4 0.00006 2.28957 31. RY*( 4) H 4 0.00001 2.93486 32. RY*( 1) O 5 0.00168 1.00418 33. RY*( 2) O 5 0.00116 1.25497 34. RY*( 3) O 5 0.00004 1.20835 35. RY*( 4) O 5 0.00000 3.70399 36. RY*( 5) O 5 0.00001 1.43644 37. RY*( 6) O 5 0.00000 2.06224 38. RY*( 7) O 5 0.00000 1.94758 39. RY*( 8) O 5 0.00000 1.97586 40. RY*( 9) O 5 0.00000 2.65605 41. RY*( 10) O 5 0.00000 2.20032 42. RY*( 1) H 6 0.00165 0.75631 43. RY*( 2) H 6 0.00107 2.29449 44. RY*( 3) H 6 0.00070 2.38611 45. RY*( 4) H 6 0.00000 2.89808 46. BD*( 1) C 1 - H 2 0.02194 0.44582 47. BD*( 1) C 1 - H 3 0.01212 0.46592 48. BD*( 1) C 1 - H 4 0.02194 0.44582 49. BD*( 1) C 1 - O 5 0.00069 0.30257 50. BD*( 1) O 5 - H 6 0.00618 0.46844 ------------------------------- Total Lewis 17.92144 ( 99.5635%) Valence non-Lewis 0.06286 ( 0.3492%) Rydberg non-Lewis 0.01570 ( 0.0872%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RB3LYP|6-31G(d,p)|C1H4O1|LH1216|23 -Feb-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=(full,nbo)||ch3oh optimisation LH1216||0,1|C,-0.03718 26359,0.6515226908,0.|H,-0.5721425614,1.0116241992,0.8918277601|H,0.95 80654673,1.1033772882,0.|H,-0.5721425614,1.0116241992,-0.8918277601|O, 0.1482638101,-0.7544076461,0.|H,-0.7247135986,-1.1661467712,0.||Versio n=EM64W-G09RevD.01|State=1-A'|HF=-115.7239642|RMSD=3.008e-009|RMSF=1.4 58e-005|Dipole=-0.5960124,0.2704091,0.|Quadrupole=0.4186012,0.2107968, -0.629398,1.6391535,0.,0.|PG=CS [SG(C1H2O1),X(H2)]||@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 23 14:24:11 2017. 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: "\\icnas2.cc.ic.ac.uk\lh1216\1styearlab\LH1216_ch3oh_opt_pop.chk" ------------------------- ch3oh optimisation LH1216 ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0371826359,0.6515226908,0. H,0,-0.5721425614,1.0116241992,0.8918277601 H,0,0.9580654673,1.1033772882,0. H,0,-0.5721425614,1.0116241992,-0.8918277601 O,0,0.1482638101,-0.7544076461,0. H,0,-0.7247135986,-1.1661467712,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.093 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4181 calculate D2E/DX2 analytically ! ! R5 R(5,6) 0.9652 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.8989 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.2597 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 112.8274 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.8989 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 106.9045 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 112.8274 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 107.7368 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 61.547 calculate D2E/DX2 analytically ! ! D2 D(3,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,5,6) -61.547 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037183 0.651523 0.000000 2 1 0 -0.572143 1.011624 0.891828 3 1 0 0.958065 1.103377 0.000000 4 1 0 -0.572143 1.011624 -0.891828 5 8 0 0.148264 -0.754408 0.000000 6 1 0 -0.724714 -1.166147 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100551 0.000000 3 H 1.093019 1.773503 0.000000 4 H 1.100551 1.783656 1.773503 0.000000 5 O 1.418108 2.105519 2.026609 2.105519 0.000000 6 H 1.943353 2.358245 2.825329 2.358245 0.965204 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046671 0.660292 0.000000 2 1 0 -0.436604 1.087258 0.891828 3 1 0 1.092462 0.978118 0.000000 4 1 0 -0.436604 1.087258 -0.891828 5 8 0 0.046671 -0.757816 0.000000 6 1 0 -0.872653 -1.051860 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 127.7152854 24.7783631 23.8986791 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2458964968 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 50 RedAO= T EigKep= 1.31D-02 NBF= 35 15 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 35 15 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh1216\1styearlab\LH1216_ch3oh_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=1714930. 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) = -115.723964207 A.U. after 1 cycles NFock= 1 Conv=0.38D-09 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1687312. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 2.05D-15 5.56D-09 XBig12= 8.76D+00 1.43D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.05D-15 5.56D-09 XBig12= 4.36D-01 2.06D-01. 18 vectors produced by pass 2 Test12= 2.05D-15 5.56D-09 XBig12= 4.69D-03 1.69D-02. 18 vectors produced by pass 3 Test12= 2.05D-15 5.56D-09 XBig12= 3.59D-06 6.90D-04. 18 vectors produced by pass 4 Test12= 2.05D-15 5.56D-09 XBig12= 3.24D-09 1.41D-05. 5 vectors produced by pass 5 Test12= 2.05D-15 5.56D-09 XBig12= 1.64D-12 3.03D-07. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 95 with 18 vectors. Isotropic polarizability for W= 0.000000 16.02 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14032 -10.22504 -1.01058 -0.67799 -0.50123 Alpha occ. eigenvalues -- -0.43327 -0.41891 -0.32942 -0.26493 Alpha virt. eigenvalues -- 0.07706 0.13104 0.16702 0.17527 0.20619 Alpha virt. eigenvalues -- 0.53165 0.55958 0.57161 0.76383 0.83187 Alpha virt. eigenvalues -- 0.84336 0.88115 0.94309 0.96510 1.00999 Alpha virt. eigenvalues -- 1.06735 1.36343 1.40243 1.52372 1.59041 Alpha virt. eigenvalues -- 1.81391 1.92413 1.98392 2.03899 2.05894 Alpha virt. eigenvalues -- 2.06656 2.33321 2.37273 2.54626 2.58204 Alpha virt. eigenvalues -- 2.66914 2.69657 2.78808 2.84839 2.97342 Alpha virt. eigenvalues -- 3.15638 3.35570 3.41209 3.51579 3.84018 Alpha virt. eigenvalues -- 4.40851 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14032 -10.22504 -1.01058 -0.67799 -0.50123 1 1 C 1S 0.00001 0.99292 -0.07445 -0.18046 0.02597 2 2S 0.00023 0.04881 0.14153 0.36653 -0.04959 3 2PX 0.00008 -0.00004 -0.00620 0.02259 0.18948 4 2PY -0.00035 -0.00055 -0.10455 0.06203 -0.25174 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00156 -0.01345 0.04856 0.31820 -0.05786 7 3PX -0.00043 -0.00010 -0.00827 -0.00071 0.08498 8 3PY 0.00084 -0.00046 0.00431 0.02953 -0.08802 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00004 -0.00900 -0.01067 -0.00639 -0.00334 11 4YY 0.00029 -0.00884 0.01866 -0.01363 0.02323 12 4ZZ 0.00007 -0.00902 -0.01190 -0.00780 -0.01433 13 4XY -0.00002 0.00002 0.00293 -0.00328 -0.00696 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 0.00002 -0.00018 0.02575 0.13452 -0.11941 17 2S -0.00006 0.00256 0.00226 0.04373 -0.07691 18 3PX 0.00001 -0.00004 0.00205 0.00565 0.00000 19 3PY 0.00003 0.00006 -0.00287 -0.00375 -0.00066 20 3PZ 0.00005 0.00009 -0.00336 -0.00986 0.00584 21 3 H 1S 0.00011 -0.00018 0.02690 0.14486 0.02752 22 2S 0.00021 0.00262 0.00883 0.05104 0.01578 23 3PX 0.00004 0.00010 -0.00402 -0.01211 0.00143 24 3PY 0.00006 0.00006 -0.00247 -0.00241 -0.00428 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00002 -0.00018 0.02575 0.13452 -0.11941 27 2S -0.00006 0.00256 0.00226 0.04373 -0.07691 28 3PX 0.00001 -0.00004 0.00205 0.00565 0.00000 29 3PY 0.00003 0.00006 -0.00287 -0.00375 -0.00066 30 3PZ -0.00005 -0.00009 0.00336 0.00986 -0.00584 31 5 O 1S 0.99282 -0.00010 -0.20340 0.06005 -0.03947 32 2S 0.02609 -0.00012 0.44920 -0.13740 0.09216 33 2PX -0.00099 0.00001 -0.08789 0.11182 0.34449 34 2PY 0.00052 -0.00012 0.07137 0.17326 0.25030 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01108 0.00159 0.42661 -0.16859 0.14670 37 3PX -0.00002 0.00028 -0.02890 0.04540 0.17515 38 3PY 0.00022 0.00001 0.04272 0.07882 0.11069 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00771 -0.00017 -0.00063 -0.00800 -0.02081 41 4YY -0.00797 -0.00076 0.00875 0.01753 0.01173 42 4ZZ -0.00787 0.00002 -0.00997 0.00059 0.00150 43 4XY 0.00007 -0.00001 -0.00138 -0.00387 0.00391 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 0.00022 0.00011 0.14306 -0.12500 -0.21191 47 2S -0.00122 0.00047 0.01627 -0.04635 -0.13753 48 3PX -0.00024 0.00008 0.02124 -0.01321 -0.01194 49 3PY -0.00013 0.00020 0.00912 -0.00083 -0.00075 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.43327 -0.41891 -0.32942 -0.26493 0.07706 1 1 C 1S 0.00000 -0.00543 0.01363 0.00000 0.03387 2 2S 0.00000 0.01119 -0.03358 0.00000 -0.03544 3 2PX 0.00000 -0.33235 -0.25690 0.00000 0.03136 4 2PY 0.00000 -0.24134 0.14330 0.00000 -0.20398 5 2PZ 0.42016 0.00000 0.00000 -0.17875 0.00000 6 3S 0.00000 0.02232 -0.03258 0.00000 -0.64335 7 3PX 0.00000 -0.16441 -0.07542 0.00000 0.02172 8 3PY 0.00000 -0.09619 0.04286 0.00000 -0.57573 9 3PZ 0.17323 0.00000 0.00000 -0.02245 0.00000 10 4XX 0.00000 -0.02112 -0.00915 0.00000 0.01690 11 4YY 0.00000 0.01950 -0.00405 0.00000 -0.00703 12 4ZZ 0.00000 0.00052 0.01518 0.00000 0.01069 13 4XY 0.00000 -0.00378 -0.02453 0.00000 -0.00625 14 4XZ -0.01554 0.00000 0.00000 0.01006 0.00000 15 4YZ 0.00406 0.00000 0.00000 -0.03279 0.00000 16 2 H 1S 0.20308 0.03695 0.11390 -0.14857 0.00824 17 2S 0.17208 0.02411 0.13837 -0.19828 0.46973 18 3PX 0.00490 -0.00471 -0.00352 -0.00313 -0.00409 19 3PY -0.00513 -0.00435 0.00101 -0.00003 -0.00559 20 3PZ -0.00227 -0.00174 -0.00533 0.00115 0.00306 21 3 H 1S 0.00000 -0.23670 -0.17712 0.00000 0.00749 22 2S 0.00000 -0.18682 -0.18524 0.00000 0.31414 23 3PX 0.00000 0.00625 0.00364 0.00000 0.00401 24 3PY 0.00000 0.00051 0.00301 0.00000 -0.00776 25 3PZ 0.00779 0.00000 0.00000 -0.00486 0.00000 26 4 H 1S -0.20308 0.03695 0.11390 0.14857 0.00824 27 2S -0.17208 0.02411 0.13837 0.19828 0.46973 28 3PX -0.00490 -0.00471 -0.00352 0.00313 -0.00409 29 3PY 0.00513 -0.00435 0.00101 0.00003 -0.00559 30 3PZ -0.00227 0.00174 0.00533 0.00115 -0.00306 31 5 O 1S 0.00000 0.03132 -0.06665 0.00000 0.09013 32 2S 0.00000 -0.05803 0.12995 0.00000 -0.11259 33 2PX 0.00000 -0.09461 0.39879 0.00000 0.25046 34 2PY 0.00000 0.35232 -0.24076 0.00000 -0.01413 35 2PZ 0.25641 0.00000 0.00000 0.59487 0.00000 36 3S 0.00000 -0.14066 0.32711 0.00000 -1.11893 37 3PX 0.00000 -0.06344 0.26574 0.00000 0.44737 38 3PY 0.00000 0.20073 -0.17057 0.00000 -0.04136 39 3PZ 0.16208 0.00000 0.00000 0.45629 0.00000 40 4XX 0.00000 0.00148 -0.02935 0.00000 0.02794 41 4YY 0.00000 0.01375 -0.01052 0.00000 0.03560 42 4ZZ 0.00000 0.00106 -0.00012 0.00000 0.04788 43 4XY 0.00000 -0.02310 0.01000 0.00000 0.00703 44 4XZ -0.00960 0.00000 0.00000 -0.01953 0.00000 45 4YZ 0.01524 0.00000 0.00000 0.01030 0.00000 46 6 H 1S 0.00000 -0.04498 -0.15221 0.00000 0.11132 47 2S 0.00000 -0.04683 -0.12187 0.00000 1.21515 48 3PX 0.00000 -0.00650 0.00110 0.00000 -0.00674 49 3PY 0.00000 0.01144 -0.01030 0.00000 -0.00018 50 3PZ 0.00855 0.00000 0.00000 0.01974 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.13104 0.16702 0.17527 0.20619 0.53165 1 1 C 1S -0.15487 -0.01282 0.00000 0.05890 -0.03256 2 2S 0.21297 0.01079 0.00000 -0.08870 0.36909 3 2PX -0.00539 -0.41517 0.00000 -0.09848 0.08833 4 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0.00001 0.00023 28 3PX 0.00010 0.00032 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 31 5 O 1S 0.00000 0.00017 0.00000 0.00000 0.00000 32 2S -0.00008 -0.00234 0.00000 0.00000 0.00000 33 2PX -0.00014 -0.00298 0.00000 0.00000 0.00000 34 2PY -0.00006 -0.00084 0.00000 0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00313 -0.01595 -0.00004 0.00003 0.00000 37 3PX -0.00294 -0.01082 -0.00001 0.00000 0.00000 38 3PY -0.00038 0.00014 0.00004 0.00020 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 40 4XX 0.00006 0.00093 0.00000 0.00000 0.00000 41 4YY 0.00007 0.00015 0.00001 0.00001 0.00000 42 4ZZ 0.00000 -0.00004 0.00000 0.00000 0.00000 43 4XY 0.00012 0.00024 0.00000 0.00000 0.00000 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 0.00000 0.00089 0.00000 0.00000 0.00000 47 2S 0.00071 0.00541 0.00001 -0.00001 0.00000 48 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.22134 27 2S 0.12663 0.19299 28 3PX 0.00000 0.00000 0.00021 29 3PY 0.00000 0.00000 0.00000 0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 31 5 O 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 32 2S -0.00002 0.00060 0.00000 0.00000 0.00000 33 2PX -0.00002 -0.00079 0.00000 0.00000 0.00000 34 2PY -0.00012 -0.00354 0.00000 0.00001 0.00000 35 2PZ -0.00011 -0.00347 0.00000 0.00000 0.00000 36 3S 0.00021 0.00931 -0.00001 -0.00002 0.00001 37 3PX -0.00063 -0.00324 -0.00001 0.00002 -0.00002 38 3PY -0.00261 -0.01238 0.00001 0.00024 -0.00003 39 3PZ -0.00325 -0.01578 -0.00002 0.00008 0.00000 40 4XX -0.00001 -0.00043 0.00000 0.00000 0.00000 41 4YY 0.00001 -0.00031 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 43 4XY 0.00001 -0.00002 0.00000 0.00000 0.00000 44 4XZ -0.00001 -0.00005 0.00000 0.00000 0.00000 45 4YZ 0.00003 0.00005 0.00000 0.00000 0.00000 46 6 H 1S -0.00002 -0.00107 0.00000 0.00000 0.00000 47 2S -0.00049 -0.00379 -0.00001 -0.00002 -0.00001 48 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 O 1S 2.07531 32 2S -0.04105 0.50017 33 2PX 0.00000 0.00000 0.61377 34 2PY 0.00000 0.00000 0.00000 0.55972 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.83923 36 3S -0.03944 0.42653 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.18048 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.15667 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.31394 40 4XX -0.00035 -0.00569 0.00000 0.00000 0.00000 41 4YY -0.00053 0.00025 0.00000 0.00000 0.00000 42 4ZZ -0.00039 -0.00515 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00131 0.02180 0.08414 0.00754 0.00000 47 2S 0.00065 -0.00918 0.02765 0.00256 0.00000 48 3PX -0.00054 0.00684 0.00425 0.00190 0.00000 49 3PY -0.00003 0.00043 0.00191 0.00125 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00389 36 37 38 39 40 36 3S 0.71770 37 3PX 0.00000 0.21644 38 3PY 0.00000 0.00000 0.17935 39 3PZ 0.00000 0.00000 0.00000 0.46893 40 4XX -0.01659 0.00000 0.00000 0.00000 0.00284 41 4YY -0.00415 0.00000 0.00000 0.00000 0.00000 42 4ZZ -0.00616 0.00000 0.00000 0.00000 0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00640 0.09378 0.00364 0.00000 0.01001 47 2S -0.05267 0.05151 0.00200 0.00000 0.00623 48 3PX 0.00536 0.00044 0.00068 0.00000 0.00020 49 3PY -0.00017 0.00090 0.00204 0.00000 0.00016 50 3PZ 0.00000 0.00000 0.00000 0.00571 0.00000 41 42 43 44 45 41 4YY 0.00177 42 4ZZ 0.00001 0.00033 43 4XY 0.00000 0.00000 0.00133 44 4XZ 0.00000 0.00000 0.00000 0.00095 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 46 6 H 1S -0.00098 -0.00061 -0.00040 0.00000 0.00000 47 2S -0.00132 -0.00033 -0.00004 0.00000 0.00000 48 3PX -0.00012 -0.00008 0.00006 0.00000 0.00000 49 3PY -0.00004 -0.00001 0.00020 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00035 -0.00008 46 47 48 49 50 46 6 H 1S 0.21238 47 2S 0.07626 0.07675 48 3PX 0.00000 0.00000 0.00162 49 3PY 0.00000 0.00000 0.00000 0.00064 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00093 Gross orbital populations: 1 1 1 C 1S 1.99175 2 2S 0.69464 3 2PX 0.74404 4 2PY 0.57781 5 2PZ 0.73029 6 3S 0.53998 7 3PX 0.34047 8 3PY 0.13542 9 3PZ 0.30271 10 4XX -0.00856 11 4YY 0.00377 12 4ZZ -0.01118 13 4XY 0.01069 14 4XZ 0.00541 15 4YZ 0.01669 16 2 H 1S 0.53816 17 2S 0.36103 18 3PX 0.00325 19 3PY 0.00235 20 3PZ 0.00574 21 3 H 1S 0.53651 22 2S 0.33152 23 3PX 0.00707 24 3PY 0.00161 25 3PZ 0.00248 26 4 H 1S 0.53816 27 2S 0.36103 28 3PX 0.00325 29 3PY 0.00235 30 3PZ 0.00574 31 5 O 1S 1.99253 32 2S 0.89769 33 2PX 0.91292 34 2PY 0.84324 35 2PZ 1.16040 36 3S 0.97243 37 3PX 0.52494 38 3PY 0.45814 39 3PZ 0.76681 40 4XX -0.00362 41 4YY 0.01045 42 4ZZ -0.01267 43 4XY 0.00438 44 4XZ 0.00119 45 4YZ 0.00302 46 6 H 1S 0.50009 47 2S 0.15478 48 3PX 0.02009 49 3PY 0.00823 50 3PZ 0.01076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.700904 0.374562 0.397022 0.374562 0.260249 -0.033353 2 H 0.374562 0.668288 -0.038002 -0.052420 -0.036336 -0.005557 3 H 0.397022 -0.038002 0.588792 -0.038002 -0.037633 0.007020 4 H 0.374562 -0.052420 -0.038002 0.668288 -0.036336 -0.005557 5 O 0.260249 -0.036336 -0.037633 -0.036336 8.095340 0.286558 6 H -0.033353 -0.005557 0.007020 -0.005557 0.286558 0.444830 Mulliken charges: 1 1 C -0.073947 2 H 0.089464 3 H 0.120804 4 H 0.089464 5 O -0.531843 6 H 0.306059 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225784 5 O -0.225784 APT charges: 1 1 C 0.517744 2 H -0.083699 3 H -0.022659 4 H -0.083699 5 O -0.565605 6 H 0.237917 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.327688 5 O -0.327688 Electronic spatial extent (au): = 84.0277 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4120 Y= 0.8795 Z= 0.0000 Tot= 1.6635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5748 YY= -12.9881 ZZ= -13.5512 XY= 2.0931 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1299 YY= -0.2834 ZZ= -0.8466 XY= 2.0931 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1415 YYY= -4.0866 ZZZ= 0.0000 XYY= -2.1403 XXY= -2.2828 XXZ= 0.0000 XZZ= -0.5423 YZZ= -0.6222 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.6991 YYYY= -60.8231 ZZZZ= -19.1468 XXXY= 0.9938 XXXZ= 0.0000 YYYX= 1.1368 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.0633 XXZZ= -6.6859 YYZZ= -13.6810 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7604 N-N= 4.024589649682D+01 E-N=-3.516299452321D+02 KE= 1.147101449901D+02 Symmetry A' KE= 1.080818309851D+02 Symmetry A" KE= 6.628314004992D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.140325 29.030226 2 O -10.225045 15.885203 3 O -1.010577 2.525084 4 O -0.677994 1.564124 5 O -0.501235 1.613976 6 O -0.433270 1.143854 7 O -0.418910 1.489733 8 O -0.329421 1.932569 9 O -0.264926 2.170303 10 V 0.077059 1.164610 11 V 0.131037 1.208096 12 V 0.167015 1.015461 13 V 0.175274 1.000889 14 V 0.206192 1.745384 15 V 0.531646 2.418865 16 V 0.559581 1.685775 17 V 0.571612 1.695895 18 V 0.763833 2.367171 19 V 0.831874 2.467212 20 V 0.843363 2.769368 21 V 0.881154 2.685425 22 V 0.943092 2.514802 23 V 0.965095 3.363165 24 V 1.009987 2.371562 25 V 1.067355 2.781427 26 V 1.363429 2.406110 27 V 1.402434 2.460954 28 V 1.523722 2.580366 29 V 1.590412 2.566677 30 V 1.813908 2.847543 31 V 1.924128 2.992460 32 V 1.983923 3.582248 33 V 2.038989 2.838020 34 V 2.058936 3.175625 35 V 2.066564 3.099520 36 V 2.333211 3.543301 37 V 2.372730 3.294792 38 V 2.546261 3.502912 39 V 2.582039 3.817810 40 V 2.669139 3.631606 41 V 2.696567 3.703713 42 V 2.788078 4.281100 43 V 2.848393 3.869416 44 V 2.973423 4.144370 45 V 3.156375 4.852496 46 V 3.355700 5.598643 47 V 3.412085 5.040449 48 V 3.515789 5.991284 49 V 3.840181 9.183418 50 V 4.408512 9.873888 Total kinetic energy from orbitals= 1.147101449901D+02 Exact polarizability: 16.432 1.108 17.323 0.000 0.000 14.294 Approx polarizability: 21.025 0.804 21.495 0.000 0.000 17.440 ******************************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: ch3oh optimisation LH1216 Storage needed: 7784 in NPA, 10201 in NBO ( 268435216 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99949 -10.11744 2 C 1 S Val( 2S) 1.09927 -0.26868 3 C 1 S Ryd( 3S) 0.00203 1.04705 4 C 1 S Ryd( 4S) 0.00005 4.26700 5 C 1 px Val( 2p) 1.23200 -0.08563 6 C 1 px Ryd( 3p) 0.00097 0.58329 7 C 1 py Val( 2p) 0.76331 -0.06072 8 C 1 py Ryd( 3p) 0.00301 0.55543 9 C 1 pz Val( 2p) 1.21060 -0.07892 10 C 1 pz Ryd( 3p) 0.00012 0.60246 11 C 1 dxy Ryd( 3d) 0.00125 2.20886 12 C 1 dxz Ryd( 3d) 0.00051 2.28935 13 C 1 dyz Ryd( 3d) 0.00191 2.24451 14 C 1 dx2y2 Ryd( 3d) 0.00158 2.35710 15 C 1 dz2 Ryd( 3d) 0.00080 2.34216 16 H 2 S Val( 1S) 0.80974 0.06105 17 H 2 S Ryd( 2S) 0.00150 0.62870 18 H 2 px Ryd( 2p) 0.00016 2.43373 19 H 2 py Ryd( 2p) 0.00011 2.37897 20 H 2 pz Ryd( 2p) 0.00034 2.74953 21 H 3 S Val( 1S) 0.78375 0.08074 22 H 3 S Ryd( 2S) 0.00082 0.62533 23 H 3 px Ryd( 2p) 0.00040 2.94548 24 H 3 py Ryd( 2p) 0.00007 2.32980 25 H 3 pz Ryd( 2p) 0.00011 2.31033 26 H 4 S Val( 1S) 0.80974 0.06105 27 H 4 S Ryd( 2S) 0.00150 0.62870 28 H 4 px Ryd( 2p) 0.00016 2.43373 29 H 4 py Ryd( 2p) 0.00011 2.37897 30 H 4 pz Ryd( 2p) 0.00034 2.74953 31 O 5 S Cor( 1S) 1.99985 -18.96227 32 O 5 S Val( 2S) 1.69398 -0.86688 33 O 5 S Ryd( 3S) 0.00137 1.56437 34 O 5 S Ryd( 4S) 0.00001 3.71885 35 O 5 px Val( 2p) 1.61899 -0.27084 36 O 5 px Ryd( 3p) 0.00161 1.07558 37 O 5 py Val( 2p) 1.46280 -0.26932 38 O 5 py Ryd( 3p) 0.00209 1.02873 39 O 5 pz Val( 2p) 1.95833 -0.27987 40 O 5 pz Ryd( 3p) 0.00206 0.97722 41 O 5 dxy Ryd( 3d) 0.00145 2.21662 42 O 5 dxz Ryd( 3d) 0.00130 1.94806 43 O 5 dyz Ryd( 3d) 0.00072 2.00098 44 O 5 dx2y2 Ryd( 3d) 0.00131 2.71305 45 O 5 dz2 Ryd( 3d) 0.00118 2.21156 46 H 6 S Val( 1S) 0.52282 0.14729 47 H 6 S Ryd( 2S) 0.00159 0.62536 48 H 6 px Ryd( 2p) 0.00112 3.00564 49 H 6 py Ryd( 2p) 0.00060 2.42835 50 H 6 pz Ryd( 2p) 0.00107 2.29449 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.31691 1.99949 4.30518 0.01224 6.31691 H 2 0.18814 0.00000 0.80974 0.00211 0.81186 H 3 0.21487 0.00000 0.78375 0.00139 0.78513 H 4 0.18814 0.00000 0.80974 0.00211 0.81186 O 5 -0.74705 1.99985 6.73411 0.01309 8.74705 H 6 0.47280 0.00000 0.52282 0.00438 0.52720 ======================================================================= * Total * 0.00000 3.99934 13.96534 0.03532 18.00000 Natural Population -------------------------------------------------------- Core 3.99934 ( 99.9834% of 4) Valence 13.96534 ( 99.7525% of 14) Natural Minimal Basis 17.96468 ( 99.8038% of 18) Natural Rydberg Basis 0.03532 ( 0.1962% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.21)3d( 0.01) H 2 1S( 0.81) H 3 1S( 0.78) H 4 1S( 0.81) O 5 [core]2S( 1.69)2p( 5.04)3p( 0.01)3d( 0.01) H 6 1S( 0.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.92144 0.07856 2 5 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99933 ( 99.983% of 4) Valence Lewis 13.92210 ( 99.444% of 14) ================== ============================ Total Lewis 17.92144 ( 99.564% of 18) ----------------------------------------------------- Valence non-Lewis 0.06286 ( 0.349% of 18) Rydberg non-Lewis 0.01570 ( 0.087% of 18) ================== ============================ Total non-Lewis 0.07856 ( 0.436% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99819) BD ( 1) C 1 - H 2 ( 60.12%) 0.7754* C 1 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.06%) 0.0001 0.5114 0.0112 0.0006 -0.3920 0.0072 0.2906 0.0034 0.7068 -0.0055 -0.0071 -0.0146 0.0140 0.0032 0.0118 ( 39.88%) 0.6315* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0043 0.0086 -0.0085 -0.0179 2. (1.99197) BD ( 1) C 1 - H 3 ( 61.01%) 0.7811* C 1 s( 25.72%)p 2.89( 74.22%)d 0.00( 0.06%) -0.0001 0.5072 0.0036 0.0000 0.8305 -0.0112 0.2284 -0.0069 0.0000 0.0000 0.0110 0.0000 0.0000 0.0195 -0.0099 ( 38.99%) 0.6244* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0020 -0.0207 -0.0065 0.0000 3. (1.99819) BD ( 1) C 1 - H 4 ( 60.12%) 0.7754* C 1 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.06%) 0.0001 0.5114 0.0112 0.0006 -0.3920 0.0072 0.2906 0.0034 -0.7068 0.0055 -0.0071 0.0146 -0.0140 0.0032 0.0118 ( 39.88%) 0.6315* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0043 0.0086 -0.0085 0.0179 4. (1.99880) BD ( 1) C 1 - O 5 ( 33.62%) 0.5799* C 1 s( 22.13%)p 3.51( 77.67%)d 0.01( 0.20%) 0.0001 0.4680 -0.0472 -0.0025 -0.0436 0.0125 -0.8787 -0.0512 0.0000 0.0000 0.0039 0.0000 0.0000 -0.0383 -0.0228 ( 66.38%) 0.8147* O 5 s( 29.08%)p 2.43( 70.82%)d 0.00( 0.10%) 0.0000 0.5391 -0.0161 0.0011 -0.0230 0.0104 0.8412 0.0044 0.0000 0.0000 -0.0148 0.0000 0.0000 -0.0185 -0.0200 5. (1.99066) BD ( 1) O 5 - H 6 ( 73.92%) 0.8598* O 5 s( 20.07%)p 3.98( 79.85%)d 0.00( 0.08%) 0.0001 -0.4476 0.0173 0.0008 0.8372 0.0166 0.3097 0.0368 0.0000 0.0000 0.0013 0.0000 0.0000 -0.0225 0.0185 ( 26.08%) 0.5107* H 6 s( 99.81%)p 0.00( 0.19%) -0.9991 0.0031 -0.0410 -0.0140 0.0000 6. (1.99948) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99985) CR ( 1) O 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.98356) LP ( 1) O 5 s( 50.88%)p 0.96( 49.06%)d 0.00( 0.06%) 0.0000 0.7131 0.0163 -0.0002 0.5438 -0.0089 -0.4413 0.0025 0.0000 0.0000 0.0222 0.0000 0.0000 -0.0073 0.0078 9. (1.96073) LP ( 2) O 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0155 0.0000 -0.0257 0.0180 0.0000 0.0000 10. (0.00213) RY*( 1) C 1 s( 14.41%)p 4.91( 70.73%)d 1.03( 14.86%) 0.0000 0.0234 0.3550 -0.1325 0.0049 -0.4669 -0.0538 0.6974 0.0000 0.0000 -0.3820 0.0000 0.0000 -0.0483 0.0173 11. (0.00167) RY*( 2) C 1 s( 0.00%)p 1.00( 2.15%)d45.59( 97.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0189 0.1453 0.0000 -0.0233 0.9889 0.0000 0.0000 12. (0.00108) RY*( 3) C 1 s( 0.81%)p22.02( 17.85%)d99.99( 81.34%) 0.0000 -0.0111 0.0795 0.0407 0.0183 0.2480 0.0255 -0.3406 0.0000 0.0000 -0.8283 0.0000 0.0000 -0.3495 -0.0710 13. (0.00004) RY*( 4) C 1 s( 14.68%)p 5.66( 83.08%)d 0.15( 2.24%) 14. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00( 97.89%)d 0.02( 2.11%) 15. (0.00000) RY*( 6) C 1 s( 75.22%)p 0.27( 20.39%)d 0.06( 4.39%) 16. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 17. (0.00000) RY*( 8) C 1 s( 94.55%)p 0.06( 5.44%)d 0.00( 0.01%) 18. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 2.11%)d46.45( 97.89%) 19. (0.00000) RY*(10) C 1 s( 0.15%)p 5.59( 0.86%)d99.99( 98.98%) 20. (0.00155) RY*( 1) H 2 s( 97.62%)p 0.02( 2.38%) -0.0034 0.9880 -0.0246 -0.1195 0.0942 21. (0.00012) RY*( 2) H 2 s( 0.38%)p99.99( 99.62%) -0.0002 0.0616 -0.8113 0.2713 -0.5142 22. (0.00006) RY*( 3) H 2 s( 1.99%)p49.14( 98.01%) 23. (0.00001) RY*( 4) H 2 s( 0.05%)p99.99( 99.95%) 24. (0.00083) RY*( 1) H 3 s( 98.92%)p 0.01( 1.08%) 0.0002 0.9946 0.1037 -0.0055 0.0000 25. (0.00011) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 26. (0.00005) RY*( 3) H 3 s( 0.52%)p99.99( 99.48%) 27. (0.00002) RY*( 4) H 3 s( 0.61%)p99.99( 99.39%) 28. (0.00155) RY*( 1) H 4 s( 97.62%)p 0.02( 2.38%) -0.0034 0.9880 -0.0246 -0.1195 -0.0942 29. (0.00012) RY*( 2) H 4 s( 0.38%)p99.99( 99.62%) -0.0002 0.0616 -0.8113 0.2713 0.5142 30. (0.00006) RY*( 3) H 4 s( 1.99%)p49.14( 98.01%) 31. (0.00001) RY*( 4) H 4 s( 0.05%)p99.99( 99.95%) 32. (0.00168) RY*( 1) O 5 s( 0.00%)p 1.00( 94.83%)d 0.05( 5.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.9737 0.0000 -0.0304 0.2254 0.0000 0.0000 33. (0.00116) RY*( 2) O 5 s( 4.84%)p16.06( 77.79%)d 3.59( 17.37%) 0.0000 0.0008 0.2191 0.0202 -0.0036 -0.8582 0.0078 0.2034 0.0000 0.0000 -0.3845 0.0000 0.0000 -0.0817 0.1382 34. (0.00004) RY*( 3) O 5 s( 15.50%)p 5.01( 77.56%)d 0.45( 6.94%) 35. (0.00000) RY*( 4) O 5 s( 98.77%)p 0.01( 1.13%)d 0.00( 0.10%) 36. (0.00001) RY*( 5) O 5 s( 79.01%)p 0.27( 20.99%)d 0.00( 0.00%) 37. (0.00000) RY*( 6) O 5 s( 0.73%)p20.04( 14.58%)d99.99( 84.69%) 38. (0.00000) RY*( 7) O 5 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 39. (0.00000) RY*( 8) O 5 s( 0.00%)p 1.00( 5.12%)d18.55( 94.88%) 40. (0.00000) RY*( 9) O 5 s( 0.44%)p12.07( 5.30%)d99.99( 94.26%) 41. (0.00000) RY*(10) O 5 s( 0.69%)p 4.26( 2.92%)d99.99( 96.39%) 42. (0.00165) RY*( 1) H 6 s( 96.81%)p 0.03( 3.19%) 0.0106 0.9839 -0.1771 -0.0226 0.0000 43. (0.00107) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00070) RY*( 3) H 6 s( 0.51%)p99.99( 99.49%) -0.0083 0.0706 0.5017 -0.8621 0.0000 45. (0.00000) RY*( 4) H 6 s( 2.87%)p33.86( 97.13%) 46. (0.02194) BD*( 1) C 1 - H 2 ( 39.88%) 0.6315* C 1 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.06%) -0.0001 -0.5114 -0.0112 -0.0006 0.3920 -0.0072 -0.2906 -0.0034 -0.7068 0.0055 0.0071 0.0146 -0.0140 -0.0032 -0.0118 ( 60.12%) -0.7754* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0043 -0.0086 0.0085 0.0179 47. (0.01212) BD*( 1) C 1 - H 3 ( 38.99%) 0.6244* C 1 s( 25.72%)p 2.89( 74.22%)d 0.00( 0.06%) 0.0001 -0.5072 -0.0036 0.0000 -0.8305 0.0112 -0.2284 0.0069 0.0000 0.0000 -0.0110 0.0000 0.0000 -0.0195 0.0099 ( 61.01%) -0.7811* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0020 0.0207 0.0065 0.0000 48. (0.02194) BD*( 1) C 1 - H 4 ( 39.88%) 0.6315* C 1 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.06%) -0.0001 -0.5114 -0.0112 -0.0006 0.3920 -0.0072 -0.2906 -0.0034 0.7068 -0.0055 0.0071 -0.0146 0.0140 -0.0032 -0.0118 ( 60.12%) -0.7754* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0043 -0.0086 0.0085 -0.0179 49. (0.00069) BD*( 1) C 1 - O 5 ( 66.38%) 0.8147* C 1 s( 22.13%)p 3.51( 77.67%)d 0.01( 0.20%) 0.0001 0.4680 -0.0472 -0.0025 -0.0436 0.0125 -0.8787 -0.0512 0.0000 0.0000 0.0039 0.0000 0.0000 -0.0383 -0.0228 ( 33.62%) -0.5799* O 5 s( 29.08%)p 2.43( 70.82%)d 0.00( 0.10%) 0.0000 0.5391 -0.0161 0.0011 -0.0230 0.0104 0.8412 0.0044 0.0000 0.0000 -0.0148 0.0000 0.0000 -0.0185 -0.0200 50. (0.00618) BD*( 1) O 5 - H 6 ( 26.08%) 0.5107* O 5 s( 20.07%)p 3.98( 79.85%)d 0.00( 0.08%) -0.0001 0.4476 -0.0173 -0.0008 -0.8372 -0.0166 -0.3097 -0.0368 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0225 -0.0185 ( 73.92%) -0.8598* H 6 s( 99.81%)p 0.00( 0.19%) 0.9991 -0.0031 0.0410 0.0140 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 35.9 138.5 34.6 142.6 2.7 -- -- -- 2. BD ( 1) C 1 - H 3 90.0 16.9 90.0 15.1 1.8 -- -- -- 3. BD ( 1) C 1 - H 4 144.1 138.5 145.4 142.6 2.7 -- -- -- 4. BD ( 1) C 1 - O 5 90.0 270.0 90.0 268.1 1.9 -- -- -- 5. BD ( 1) O 5 - H 6 90.0 197.7 90.0 202.1 4.3 -- -- -- 8. LP ( 1) O 5 -- -- 90.0 320.6 -- -- -- -- 9. LP ( 2) O 5 -- -- 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 / 32. RY*( 1) O 5 0.70 1.51 0.029 2. BD ( 1) C 1 - H 3 / 33. RY*( 2) O 5 0.71 1.76 0.032 2. BD ( 1) C 1 - H 3 / 50. BD*( 1) O 5 - H 6 2.67 0.97 0.046 3. BD ( 1) C 1 - H 4 / 32. RY*( 1) O 5 0.70 1.51 0.029 5. BD ( 1) O 5 - H 6 / 12. RY*( 3) C 1 1.04 2.67 0.047 5. BD ( 1) O 5 - H 6 / 47. BD*( 1) C 1 - H 3 2.63 1.16 0.049 6. CR ( 1) C 1 / 49. BD*( 1) C 1 - O 5 1.01 10.42 0.092 7. CR ( 1) O 5 / 10. RY*( 1) C 1 1.23 19.90 0.140 8. LP ( 1) O 5 / 10. RY*( 1) C 1 2.10 1.52 0.051 8. LP ( 1) O 5 / 42. RY*( 1) H 6 0.56 1.35 0.025 8. LP ( 1) O 5 / 44. RY*( 3) H 6 0.78 2.97 0.043 8. LP ( 1) O 5 / 46. BD*( 1) C 1 - H 2 1.24 1.03 0.032 8. LP ( 1) O 5 / 47. BD*( 1) C 1 - H 3 1.53 1.05 0.036 8. LP ( 1) O 5 / 48. BD*( 1) C 1 - H 4 1.24 1.03 0.032 9. LP ( 2) O 5 / 11. RY*( 2) C 1 1.26 2.50 0.051 9. LP ( 2) O 5 / 43. RY*( 2) H 6 1.90 2.58 0.063 9. LP ( 2) O 5 / 46. BD*( 1) C 1 - H 2 6.40 0.73 0.061 9. LP ( 2) O 5 / 48. BD*( 1) C 1 - H 4 6.40 0.73 0.061 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH4O) 1. BD ( 1) C 1 - H 2 1.99819 -0.51006 32(v) 2. BD ( 1) C 1 - H 3 1.99197 -0.50625 50(v),33(v) 3. BD ( 1) C 1 - H 4 1.99819 -0.51006 32(v) 4. BD ( 1) C 1 - O 5 1.99880 -0.79579 5. BD ( 1) O 5 - H 6 1.99066 -0.69304 47(v),12(v) 6. CR ( 1) C 1 1.99948 -10.11726 49(g) 7. CR ( 1) O 5 1.99985 -18.96235 10(v) 8. LP ( 1) O 5 1.98356 -0.58888 10(v),47(v),46(v),48(v) 44(v),42(v) 9. LP ( 2) O 5 1.96073 -0.28124 46(v),48(v),43(v),11(v) 10. RY*( 1) C 1 0.00213 0.93557 11. RY*( 2) C 1 0.00167 2.21834 12. RY*( 3) C 1 0.00108 1.98093 13. RY*( 4) C 1 0.00004 0.74074 14. RY*( 5) C 1 0.00000 0.63770 15. RY*( 6) C 1 0.00000 1.11586 16. RY*( 7) C 1 0.00000 2.27428 17. RY*( 8) C 1 0.00000 4.00172 18. RY*( 9) C 1 0.00000 2.21826 19. RY*( 10) C 1 0.00000 2.34232 20. RY*( 1) H 2 0.00155 0.65872 21. RY*( 2) H 2 0.00012 2.30117 22. RY*( 3) H 2 0.00006 2.28957 23. RY*( 4) H 2 0.00001 2.93486 24. RY*( 1) H 3 0.00083 0.62712 25. RY*( 2) H 3 0.00011 2.31033 26. RY*( 3) H 3 0.00005 2.38079 27. RY*( 4) H 3 0.00002 2.88715 28. RY*( 1) H 4 0.00155 0.65872 29. RY*( 2) H 4 0.00012 2.30117 30. RY*( 3) H 4 0.00006 2.28957 31. RY*( 4) H 4 0.00001 2.93486 32. RY*( 1) O 5 0.00168 1.00418 33. RY*( 2) O 5 0.00116 1.25497 34. RY*( 3) O 5 0.00004 1.20835 35. RY*( 4) O 5 0.00000 3.70399 36. RY*( 5) O 5 0.00001 1.43644 37. RY*( 6) O 5 0.00000 2.06224 38. RY*( 7) O 5 0.00000 1.94758 39. RY*( 8) O 5 0.00000 1.97586 40. RY*( 9) O 5 0.00000 2.65605 41. RY*( 10) O 5 0.00000 2.20032 42. RY*( 1) H 6 0.00165 0.75631 43. RY*( 2) H 6 0.00107 2.29449 44. RY*( 3) H 6 0.00070 2.38611 45. RY*( 4) H 6 0.00000 2.89808 46. BD*( 1) C 1 - H 2 0.02194 0.44582 47. BD*( 1) C 1 - H 3 0.01212 0.46592 48. BD*( 1) C 1 - H 4 0.02194 0.44582 49. BD*( 1) C 1 - O 5 0.00069 0.30257 50. BD*( 1) O 5 - H 6 0.00618 0.46844 ------------------------------- Total Lewis 17.92144 ( 99.5635%) Valence non-Lewis 0.06286 ( 0.3492%) Rydberg non-Lewis 0.01570 ( 0.0872%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.4592 -0.0021 -0.0017 -0.0006 4.2972 6.8890 Low frequencies --- 337.0253 1061.5688 1094.7048 Diagonal vibrational polarizability: 0.1762698 3.5821198 29.7875914 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 -- 337.0253 1061.5688 1094.7048 Red. masses -- 1.0693 1.9157 1.8711 Frc consts -- 0.0716 1.2719 1.3211 IR Inten -- 124.5845 118.5938 4.2780 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 0.17 0.00 -0.07 0.21 0.00 2 1 -0.23 -0.04 -0.10 -0.22 -0.13 -0.03 0.22 0.41 0.04 3 1 0.00 0.00 0.30 -0.09 0.65 0.00 0.10 -0.38 0.00 4 1 0.23 0.04 -0.10 -0.22 -0.13 0.03 0.22 0.41 -0.04 5 8 0.00 0.00 -0.06 0.00 -0.19 0.00 0.01 -0.15 0.00 6 1 0.00 0.00 0.88 -0.25 0.55 0.00 0.14 -0.57 0.00 4 5 6 A" A' A' Frequencies -- 1178.9916 1385.2177 1499.6736 Red. masses -- 1.2714 1.2844 1.1333 Frc consts -- 1.0412 1.4521 1.5017 IR Inten -- 0.5661 27.5500 6.9560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.12 0.02 0.00 -0.03 -0.10 0.00 2 1 -0.05 0.64 -0.19 -0.20 -0.12 -0.11 0.31 0.40 -0.04 3 1 0.00 0.00 -0.27 0.01 0.43 0.00 -0.23 0.64 0.00 4 1 0.05 -0.64 -0.19 -0.20 -0.12 0.11 0.31 0.40 0.04 5 8 0.00 0.00 -0.06 -0.08 0.02 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.20 -0.79 0.00 0.00 -0.02 0.00 7 8 9 A" A' A' Frequencies -- 1508.6576 1526.5648 2988.3737 Red. masses -- 1.0486 1.0535 1.0377 Frc consts -- 1.4062 1.4465 5.4600 IR Inten -- 1.5035 4.2549 63.9585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.04 0.05 0.00 0.03 -0.04 0.00 2 1 0.40 0.27 0.06 0.39 -0.39 0.41 -0.29 0.25 0.56 3 1 0.00 0.00 0.73 -0.06 0.19 0.00 0.25 0.07 0.00 4 1 -0.40 -0.27 0.06 0.39 -0.39 -0.41 -0.29 0.25 -0.56 5 8 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.02 -0.11 0.00 0.00 0.00 0.00 10 11 12 A" A' A' Frequencies -- 3033.9742 3122.0970 3824.7775 Red. masses -- 1.1051 1.0962 1.0665 Frc consts -- 5.9936 6.2957 9.1924 IR Inten -- 82.7252 34.2196 13.2212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.09 -0.01 0.00 0.00 0.00 0.00 2 1 0.33 -0.26 -0.57 0.06 -0.06 -0.14 0.00 0.00 0.00 3 1 0.00 0.00 0.03 0.93 0.27 0.00 -0.02 0.00 0.00 4 1 -0.33 0.26 -0.57 0.06 -0.06 0.14 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 0.00 6 1 0.00 0.00 0.00 -0.02 0.00 0.00 -0.95 -0.32 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 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 32.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 14.13097 72.83537 75.51636 X 0.05430 0.99852 0.00000 Y 0.99852 -0.05430 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.12936 1.18917 1.14695 Rotational constants (GHZ): 127.71529 24.77836 23.89868 Zero-point vibrational energy 134948.5 (Joules/Mol) 32.25346 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 484.90 1527.36 1575.03 1696.30 1993.02 (Kelvin) 2157.69 2170.62 2196.38 4299.60 4365.21 4492.00 5502.99 Zero-point correction= 0.051399 (Hartree/Particle) Thermal correction to Energy= 0.054702 Thermal correction to Enthalpy= 0.055646 Thermal correction to Gibbs Free Energy= 0.028670 Sum of electronic and zero-point Energies= -115.672565 Sum of electronic and thermal Energies= -115.669262 Sum of electronic and thermal Enthalpies= -115.668318 Sum of electronic and thermal Free Energies= -115.695294 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.326 8.709 56.777 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.324 Rotational 0.889 2.981 18.992 Vibrational 32.549 2.747 1.461 Vibration 1 0.718 1.602 1.226 Q Log10(Q) Ln(Q) Total Bot 0.649698D-13 -13.187289 -30.364854 Total V=0 0.284863D+11 10.454637 24.072690 Vib (Bot) 0.288984D-23 -23.539126 -54.200842 Vib (Bot) 1 0.551985D+00 -0.258072 -0.594234 Vib (V=0) 0.126706D+01 0.102799 0.236703 Vib (V=0) 1 0.124477D+01 0.095090 0.218954 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.712383D+07 6.852714 15.778956 Rotational 0.315591D+04 3.499124 8.057031 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009667 0.000029099 0.000000000 2 1 -0.000011461 -0.000018607 0.000001712 3 1 0.000021978 -0.000017564 0.000000000 4 1 -0.000011461 -0.000018607 -0.000001712 5 8 -0.000004621 -0.000003706 0.000000000 6 1 0.000015233 0.000029386 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029386 RMS 0.000014574 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036942 RMS 0.000019755 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.32248 R2 0.00330 0.34349 R3 0.00451 0.00330 0.32248 R4 0.01820 0.01226 0.01820 0.35949 R5 -0.00014 -0.00186 -0.00014 -0.00361 0.52538 A1 0.00796 0.00629 -0.00573 -0.02792 -0.00048 A2 0.00843 -0.00479 0.00843 -0.02844 0.00122 A3 -0.00188 -0.00445 -0.00434 0.02539 -0.00394 A4 -0.00573 0.00629 0.00796 -0.02792 -0.00048 A5 -0.00434 0.00231 -0.00434 0.02947 0.00791 A6 -0.00434 -0.00445 -0.00188 0.02539 -0.00394 A7 0.00004 0.00309 0.00004 0.05218 0.01615 D1 -0.00036 -0.00666 0.00678 0.00074 -0.00224 D2 0.00554 0.00000 -0.00554 0.00000 0.00000 D3 -0.00678 0.00666 0.00036 -0.00074 0.00224 A1 A2 A3 A4 A5 A1 0.07274 A2 0.00478 0.07517 A3 -0.03590 -0.04126 0.13727 A4 0.00400 0.00478 -0.00109 0.07274 A5 -0.03932 -0.00047 -0.03005 -0.03932 0.13855 A6 -0.00109 -0.04126 -0.03425 -0.03590 -0.03005 A7 -0.00541 0.00158 -0.00588 -0.00541 0.02103 D1 -0.02217 0.01811 0.00367 -0.00019 -0.02365 D2 0.02121 0.00000 0.01903 -0.02121 0.00000 D3 0.00019 -0.01811 -0.02130 0.02217 0.02365 A6 A7 D1 D2 D3 A6 0.13727 A7 -0.00588 0.18498 D1 0.02130 -0.00352 0.02905 D2 -0.01903 0.00000 -0.01128 0.02568 D3 -0.00367 0.00352 -0.01451 -0.01128 0.02905 ITU= 0 Eigenvalues --- 0.00320 0.09061 0.09076 0.13275 0.15802 Eigenvalues --- 0.18518 0.20197 0.31931 0.32338 0.34245 Eigenvalues --- 0.40163 0.52654 Angle between quadratic step and forces= 29.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014682 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.47D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07974 0.00000 0.00000 0.00000 0.00000 2.07974 R2 2.06551 0.00001 0.00000 0.00003 0.00003 2.06553 R3 2.07974 0.00000 0.00000 0.00000 0.00000 2.07974 R4 2.67984 -0.00002 0.00000 0.00002 0.00002 2.67986 R5 1.82397 -0.00003 0.00000 -0.00004 -0.00004 1.82393 A1 1.88319 0.00003 0.00000 0.00020 0.00020 1.88339 A2 1.88949 0.00001 0.00000 0.00003 0.00003 1.88952 A3 1.96921 -0.00002 0.00000 -0.00014 -0.00014 1.96907 A4 1.88319 0.00003 0.00000 0.00020 0.00020 1.88339 A5 1.86584 -0.00002 0.00000 -0.00012 -0.00012 1.86572 A6 1.96921 -0.00002 0.00000 -0.00014 -0.00014 1.96907 A7 1.88036 -0.00004 0.00000 -0.00019 -0.00019 1.88017 D1 1.07420 -0.00001 0.00000 -0.00009 -0.00009 1.07411 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.07420 0.00001 0.00000 0.00009 0.00009 -1.07411 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000377 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-1.425946D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 -DE/DX = 0.0 ! ! R2 R(1,3) 1.093 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4181 -DE/DX = 0.0 ! ! R5 R(5,6) 0.9652 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8989 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2597 -DE/DX = 0.0 ! ! A3 A(2,1,5) 112.8274 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8989 -DE/DX = 0.0 ! ! A5 A(3,1,5) 106.9045 -DE/DX = 0.0 ! ! A6 A(4,1,5) 112.8274 -DE/DX = 0.0 ! ! A7 A(1,5,6) 107.7368 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 61.547 -DE/DX = 0.0 ! ! D2 D(3,1,5,6) 180.0 -DE/DX = 0.0 ! ! D3 D(4,1,5,6) -61.547 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RB3LYP|6-31G(d,p)|C1H4O1|LH1216|23 -Feb-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||ch3oh optimisation LH1216||0,1|C,-0.0371826359,0.651522 6908,0.|H,-0.5721425614,1.0116241992,0.8918277601|H,0.9580654673,1.103 3772882,0.|H,-0.5721425614,1.0116241992,-0.8918277601|O,0.1482638101,- 0.7544076461,0.|H,-0.7247135986,-1.1661467712,0.||Version=EM64W-G09Rev D.01|State=1-A'|HF=-115.7239642|RMSD=3.796e-010|RMSF=1.457e-005|ZeroPo int=0.0513992|Thermal=0.0547023|Dipole=-0.5960124,0.2704091,0.|DipoleD eriv=0.2937589,-0.0495652,0.,-0.069307,0.8406261,0.,0.,0.,0.418848,-0. 0206701,0.0727201,0.1035687,0.0317943,-0.0831635,-0.0591987,0.1018194, -0.0846691,-0.1472625,-0.1168644,-0.0873158,0.,-0.0601901,-0.0146974,0 .,0.,0.,0.0635846,-0.0206701,0.0727201,-0.1035687,0.0317943,-0.0831635 ,0.0591987,-0.1018194,0.0846691,-0.1472625,-0.2347462,0.0463892,0.,0.0 895595,-0.9114333,0.,0.,0.,-0.5506362,0.0991918,-0.0549483,0.,-0.02365 11,0.2518316,0.,0.,0.,0.3627287|Polar=16.1603164,0.9550376,17.5948377, 0.,0.,14.2940564|PG=CS [SG(C1H2O1),X(H2)]|NImag=0||0.60034478,0.026754 93,0.48825317,0.,0.,0.55657393,-0.11216766,0.03164220,0.09726837,0.113 49922,0.02887534,-0.06842205,-0.05218930,-0.04129858,0.08534842,0.0984 6677,-0.05382685,-0.22065565,-0.10936906,0.06507647,0.23256317,-0.2824 0170,-0.09753203,0.,-0.01310343,-0.00465638,-0.00091769,0.29689976,-0. 08523651,-0.08366097,0.,0.00774071,0.00561593,0.00106128,0.10470216,0. 10827561,0.,0.,-0.05203997,0.02598940,0.01039893,0.00097327,0.,0.,0.04 764553,-0.11216766,0.03164220,-0.09726837,0.00882757,-0.00472650,0.014 22369,-0.01310343,0.00774071,-0.02598940,0.11349922,0.02887534,-0.0684 2205,0.05218930,-0.00472650,0.00573790,-0.00566968,-0.00465638,0.00561 593,-0.01039893,-0.04129858,0.08534842,-0.09846677,0.05382685,-0.22065 565,-0.01422369,0.00566968,-0.02210796,0.00091769,-0.00106128,0.000973 27,0.10936906,-0.06507647,0.23256317,-0.09653854,-0.00563215,0.,0.0023 1274,0.02032741,-0.00234901,0.00924970,-0.03534118,0.,0.00231274,0.020 32741,0.00234901,0.52238481,0.04382381,-0.24198999,0.,0.00682835,-0.03 006011,-0.00585841,-0.00055203,-0.02812463,0.,0.00682835,-0.03006011,0 .00585841,0.14642165,0.44823911,0.,0.,-0.06216669,0.00183071,-0.028667 45,0.00887266,0.,0.,0.00189472,-0.00183071,0.02866745,0.00887266,0.,0. ,0.04593736,0.00293078,0.01312485,0.,0.00063156,0.00147871,-0.00005469 ,0.00245910,0.00039411,0.,0.00063156,0.00147871,0.00005469,-0.43972144 ,-0.20335012,0.,0.43306844,-0.04309292,-0.02575811,0.,-0.00018618,0.00 177992,-0.00078281,0.00269467,-0.00772187,0.,-0.00018618,0.00177992,0. 00078281,-0.14610313,-0.11800426,0.,0.18687374,0.14792441,0.,0.,-0.001 05597,-0.00149573,-0.00028834,0.00035452,0.,0.,0.00055318,0.00149573,0 .00028834,0.00035452,0.,0.,-0.00341072,0.,0.,0.00320447||0.00000967,-0 .00002910,0.,0.00001146,0.00001861,-0.00000171,-0.00002198,0.00001756, 0.,0.00001146,0.00001861,0.00000171,0.00000462,0.00000371,0.,-0.000015 23,-0.00002939,0.|||@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 23 14:24:26 2017.