Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2180. 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-Mar-2018 ****************************************** %chk=H:\1styearlab\andrealhe_ch3oh_optf.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 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.34056 1.16099 0. H 0.01612 1.66539 0.87365 H 0.01612 1.66539 -0.87365 H 0.0161 0.15218 0. O -1.77056 1.16101 0. H -2.09102 2.06594 0.00176 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) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 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) 109.5012 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 59.8887 estimate D2E/DX2 ! ! D2 D(3,1,5,6) -60.1113 estimate D2E/DX2 ! ! D3 D(4,1,5,6) 179.8887 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 -0.340557 1.160991 0.000000 2 1 0 0.016116 1.665389 0.873652 3 1 0 0.016116 1.665389 -0.873652 4 1 0 0.016097 0.152181 0.000000 5 8 0 -1.770557 1.161008 0.000000 6 1 0 -2.091020 2.065940 0.001758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747302 1.747302 0.000000 5 O 1.430000 2.051796 2.051796 2.051796 0.000000 6 H 1.970547 2.315310 2.316636 2.846475 0.960000 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674963 -0.019120 0.000000 2 1 0 0.977788 -0.559161 -0.872670 3 1 0 0.978136 -0.555785 0.874629 4 1 0 1.133311 0.947737 -0.001959 5 8 0 -0.747481 0.127686 0.000000 6 1 0 -1.159163 -0.739561 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 132.1399683 24.7234660 23.8511388 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 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 40.4269788068 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 9.20D-03 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711816. 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) = -115.721364051 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 -- -19.13323 -10.21741 -1.00348 -0.68461 -0.49746 Alpha occ. eigenvalues -- -0.43915 -0.42485 -0.32471 -0.26079 Alpha virt. eigenvalues -- 0.07798 0.13723 0.17800 0.18061 0.20050 Alpha virt. eigenvalues -- 0.53040 0.55483 0.56057 0.77259 0.84988 Alpha virt. eigenvalues -- 0.85234 0.90348 0.94617 0.95971 1.01879 Alpha virt. eigenvalues -- 1.07945 1.35705 1.39678 1.54381 1.60333 Alpha virt. eigenvalues -- 1.80698 1.97024 1.98224 2.04134 2.07383 Alpha virt. eigenvalues -- 2.08412 2.33795 2.40451 2.53743 2.58752 Alpha virt. eigenvalues -- 2.69593 2.74127 2.80259 2.90207 2.98878 Alpha virt. eigenvalues -- 3.24337 3.38616 3.46069 3.54425 3.83667 Alpha virt. eigenvalues -- 4.41356 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13323 -10.21741 -1.00348 -0.68461 -0.49746 1 1 C 1S 0.00001 0.99288 -0.07451 -0.18213 0.02296 2 2S 0.00021 0.04924 0.14082 0.36746 -0.04378 3 2PX -0.00033 -0.00049 -0.10035 0.06600 -0.22267 4 2PY 0.00010 0.00001 0.00321 0.00812 0.22340 5 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00006 6 3S -0.00162 -0.01419 0.04858 0.31204 -0.04524 7 3PX 0.00074 -0.00029 0.00250 0.02863 -0.07688 8 3PY -0.00050 0.00010 -0.00814 -0.00520 0.09766 9 3PZ 0.00000 0.00000 0.00001 0.00001 -0.00001 10 4XX 0.00032 -0.00902 0.01802 -0.01507 0.02270 11 4YY 0.00006 -0.00907 -0.01070 -0.00605 -0.00255 12 4ZZ 0.00010 -0.00910 -0.01132 -0.00767 -0.01465 13 4XY -0.00006 0.00003 -0.00064 -0.00132 -0.00965 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 16 2 H 1S 0.00000 -0.00017 0.02933 0.13947 -0.11858 17 2S -0.00004 0.00278 0.00343 0.04344 -0.07603 18 3PX 0.00005 0.00004 -0.00227 -0.00251 -0.00111 19 3PY -0.00001 -0.00004 0.00252 0.00644 0.00032 20 3PZ -0.00006 -0.00005 0.00361 0.01031 -0.00567 21 3 H 1S 0.00000 -0.00017 0.02933 0.13947 -0.11817 22 2S -0.00004 0.00278 0.00342 0.04343 -0.07571 23 3PX 0.00005 0.00004 -0.00227 -0.00251 -0.00112 24 3PY -0.00001 -0.00004 0.00251 0.00640 0.00035 25 3PZ 0.00006 0.00005 -0.00362 -0.01034 0.00567 26 4 H 1S 0.00012 -0.00020 0.02757 0.14807 0.03097 27 2S 0.00024 0.00271 0.00894 0.05050 0.01704 28 3PX 0.00005 0.00005 -0.00324 -0.00427 -0.00428 29 3PY 0.00003 0.00008 -0.00363 -0.01207 0.00174 30 3PZ 0.00000 0.00000 0.00001 0.00002 0.00001 31 5 O 1S 0.99282 -0.00011 -0.20324 0.06132 -0.04071 32 2S 0.02609 -0.00019 0.44780 -0.14040 0.09438 33 2PX 0.00039 -0.00010 0.05685 0.17576 0.28950 34 2PY -0.00105 0.00002 -0.09528 0.08703 0.31404 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 36 3S 0.01107 0.00199 0.42747 -0.16902 0.15384 37 3PX 0.00020 0.00021 0.03906 0.07928 0.13067 38 3PY -0.00005 0.00024 -0.03356 0.03331 0.16062 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 40 4XX -0.00796 -0.00076 0.00845 0.01600 0.01182 41 4YY -0.00771 -0.00021 -0.00046 -0.00655 -0.02095 42 4ZZ -0.00787 -0.00004 -0.01011 0.00059 0.00125 43 4XY 0.00011 0.00006 -0.00224 -0.00712 -0.00043 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 -0.12336 -0.21334 47 2S -0.00125 0.00042 0.01716 -0.04421 -0.13834 48 3PX -0.00017 0.00019 0.01174 -0.00279 -0.00242 49 3PY -0.00024 0.00006 0.01995 -0.01282 -0.01181 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.43915 -0.42485 -0.32471 -0.26079 0.07798 1 1 C 1S -0.00001 0.00131 0.01359 0.00000 0.02959 2 2S 0.00002 -0.00187 -0.03365 -0.00001 -0.02512 3 2PX 0.00009 0.27083 0.13524 0.00000 -0.20836 4 2PY 0.00004 0.32478 -0.24525 0.00000 0.07382 5 2PZ 0.42861 -0.00009 0.00001 -0.17477 0.00018 6 3S 0.00004 -0.01338 -0.03450 0.00000 -0.64815 7 3PX 0.00004 0.11307 0.05295 -0.00001 -0.56875 8 3PY -0.00003 0.15200 -0.05835 -0.00003 0.15211 9 3PZ 0.16711 -0.00008 -0.00002 -0.02347 0.00059 10 4XX -0.00001 -0.01627 -0.01219 0.00000 -0.00929 11 4YY -0.00008 0.01874 -0.00186 0.00005 0.01739 12 4ZZ 0.00008 -0.00320 0.01489 -0.00005 0.01214 13 4XY -0.00001 0.01178 -0.02354 0.00001 -0.00307 14 4XZ 0.00232 -0.00001 0.00001 -0.03018 0.00000 15 4YZ -0.01791 -0.00008 0.00007 0.01376 0.00001 16 2 H 1S -0.20969 -0.05254 0.10939 0.14039 0.01328 17 2S -0.17486 -0.03688 0.13390 0.18081 0.49819 18 3PX 0.00402 0.00494 0.00140 0.00124 -0.00640 19 3PY -0.00583 0.00435 -0.00314 0.00298 -0.00299 20 3PZ -0.00200 -0.00245 0.00519 0.00096 -0.00311 21 3 H 1S 0.21016 -0.05194 0.10881 -0.14070 0.01317 22 2S 0.17518 -0.03635 0.13328 -0.18125 0.49651 23 3PX -0.00402 0.00493 0.00140 -0.00124 -0.00639 24 3PY 0.00580 0.00438 -0.00317 -0.00296 -0.00296 25 3PZ -0.00205 0.00243 -0.00518 0.00098 0.00313 26 4 H 1S -0.00041 0.25402 -0.15184 0.00031 0.00083 27 2S -0.00030 0.19559 -0.16657 0.00044 0.26070 28 3PX 0.00001 -0.00164 0.00369 0.00000 -0.00791 29 3PY 0.00002 -0.00657 0.00189 -0.00002 0.00551 30 3PZ 0.00821 0.00002 -0.00001 -0.00488 0.00000 31 5 O 1S 0.00000 -0.02434 -0.06721 0.00000 0.09248 32 2S 0.00000 0.04443 0.12908 0.00000 -0.11726 33 2PX -0.00010 -0.31801 -0.23119 0.00000 -0.00118 34 2PY -0.00004 0.08938 0.43763 0.00002 0.24154 35 2PZ 0.23661 -0.00005 0.00000 0.60340 -0.00005 36 3S 0.00000 0.10860 0.33329 -0.00001 -1.13040 37 3PX -0.00005 -0.17683 -0.16355 0.00000 -0.00479 38 3PY -0.00001 0.05959 0.29444 0.00002 0.43222 39 3PZ 0.14916 -0.00003 0.00000 0.46617 -0.00012 40 4XX 0.00000 -0.00831 -0.00940 0.00000 0.03762 41 4YY 0.00000 -0.00332 -0.03165 0.00000 0.02713 42 4ZZ 0.00000 -0.00106 -0.00037 0.00000 0.04823 43 4XY 0.00000 0.02248 0.00949 0.00000 0.00576 44 4XZ 0.01366 0.00000 0.00000 0.00785 0.00000 45 4YZ -0.01065 0.00000 0.00001 -0.02087 0.00001 46 6 H 1S 0.00004 0.06301 -0.14490 0.00000 0.10846 47 2S 0.00003 0.05598 -0.11413 0.00001 1.20083 48 3PX 0.00000 -0.00888 -0.01139 0.00000 -0.00180 49 3PY 0.00001 0.00797 0.00357 0.00000 -0.00626 50 3PZ 0.00785 0.00000 0.00000 0.02027 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.13723 0.17800 0.18061 0.20050 0.53040 1 1 C 1S -0.15536 -0.02280 0.00002 0.05326 -0.03207 2 2S 0.21015 0.01815 0.00008 -0.08368 0.35618 3 2PX 0.05651 -0.12807 0.00019 0.29837 -0.94756 4 2PY 0.02528 -0.39652 0.00270 -0.11638 0.15128 5 2PZ 0.00009 -0.00275 -0.44040 -0.00086 -0.00018 6 3S 2.53039 0.31720 -0.00063 -0.57274 -0.42536 7 3PX 0.15339 -0.53141 0.00105 1.18175 1.46385 8 3PY 0.07860 -1.28555 0.00904 -0.54116 -0.26872 9 3PZ 0.00034 -0.00844 -1.37065 -0.00240 0.00039 10 4XX -0.01761 -0.01022 0.00001 0.02795 -0.04932 11 4YY -0.00829 0.01863 -0.00018 -0.00942 0.03103 12 4ZZ -0.01053 -0.01057 0.00020 -0.02600 0.01608 13 4XY -0.00238 0.01032 -0.00006 -0.00905 0.01230 14 4XZ 0.00000 -0.00001 0.00046 0.00000 0.00000 15 4YZ 0.00001 -0.00020 -0.01633 -0.00007 -0.00003 16 2 H 1S -0.01127 -0.03350 -0.06658 -0.06927 -0.11590 17 2S -1.06208 -0.90464 -1.59331 -0.41096 -0.10462 18 3PX -0.00227 -0.00557 -0.00071 0.01213 -0.01353 19 3PY 0.00187 -0.00810 0.00798 -0.00302 -0.00862 20 3PZ 0.00357 0.00557 -0.00081 0.00707 -0.00988 21 3 H 1S -0.01137 -0.03241 0.06738 -0.06897 -0.11594 22 2S -1.06318 -0.87889 1.60929 -0.40333 -0.10464 23 3PX -0.00227 -0.00556 0.00074 0.01214 -0.01351 24 3PY 0.00186 -0.00825 -0.00783 -0.00308 -0.00859 25 3PZ -0.00358 -0.00555 -0.00066 -0.00707 0.00993 26 4 H 1S -0.02806 0.10273 -0.00078 -0.01823 -0.04607 27 2S -1.25438 1.77073 -0.01542 0.35408 -0.06304 28 3PX -0.00405 -0.00048 -0.00003 0.01090 -0.00906 29 3PY -0.00338 0.00508 -0.00006 -0.00594 0.01155 30 3PZ 0.00001 -0.00012 -0.01360 -0.00002 -0.00002 31 5 O 1S 0.05194 0.01633 0.00003 -0.03893 0.00749 32 2S -0.03882 -0.01689 -0.00011 0.05855 -0.18076 33 2PX -0.08207 -0.12761 0.00013 0.38734 -0.27444 34 2PY 0.11098 0.05772 -0.00049 0.15189 0.07813 35 2PZ -0.00003 0.00049 0.08465 0.00013 -0.00004 36 3S -0.73062 -0.26711 -0.00001 0.49192 0.83388 37 3PX -0.21740 -0.23975 0.00001 0.82116 0.24758 38 3PY 0.18231 0.16989 -0.00133 0.30567 -0.01733 39 3PZ -0.00006 0.00132 0.21561 0.00036 -0.00005 40 4XX 0.03692 0.00227 0.00000 0.00181 0.10533 41 4YY 0.02495 0.00713 -0.00004 -0.01929 -0.08947 42 4ZZ 0.02908 0.00481 0.00006 -0.01450 -0.09025 43 4XY 0.00836 -0.00961 0.00008 -0.01299 -0.00919 44 4XZ 0.00000 -0.00006 -0.00930 -0.00002 0.00000 45 4YZ 0.00001 -0.00013 -0.01266 -0.00004 0.00000 46 6 H 1S 0.06015 -0.02915 0.00008 0.06030 -0.05108 47 2S 0.49339 -0.14472 0.00025 0.96821 0.23025 48 3PX -0.00931 0.00508 -0.00007 0.00805 -0.03974 49 3PY -0.00466 0.00014 0.00002 -0.00133 0.01760 50 3PZ 0.00000 0.00007 0.00728 0.00002 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.55483 0.56057 0.77259 0.84988 0.85234 1 1 C 1S -0.00232 0.00001 0.00732 0.00017 -0.03574 2 2S 0.03318 -0.00007 -0.00717 0.00032 -0.01598 3 2PX -0.17397 0.00020 -0.00289 -0.00042 0.08669 4 2PY -0.69411 -0.00005 0.39930 -0.00380 0.58601 5 2PZ 0.00004 -0.70643 -0.00047 -0.75949 -0.00437 6 3S -0.05118 0.00002 -0.17302 -0.00224 0.32720 7 3PX 0.39644 -0.00046 -0.13127 0.00040 -0.06901 8 3PY 1.68561 0.00016 -0.90711 0.00805 -1.28304 9 3PZ -0.00017 1.76292 0.00075 1.51059 0.00870 10 4XX 0.00607 -0.00001 -0.09067 -0.00009 0.01752 11 4YY -0.06564 0.00041 0.00323 -0.00005 -0.14296 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0.00012 -0.00002 0.00000 40 4XX 0.00002 -0.00029 0.00000 0.00000 0.00000 41 4YY -0.00002 -0.00050 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 43 4XY 0.00002 -0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00005 0.00008 0.00000 0.00000 0.00000 45 4YZ -0.00001 -0.00006 0.00000 0.00000 0.00000 46 6 H 1S -0.00002 -0.00110 0.00000 0.00000 0.00000 47 2S -0.00050 -0.00368 -0.00003 0.00000 -0.00001 48 3PX 0.00000 -0.00009 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00008 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.22245 27 2S 0.10957 0.13786 28 3PX 0.00000 0.00000 0.00013 29 3PY 0.00000 0.00000 0.00000 0.00042 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00018 31 5 O 1S 0.00000 0.00016 0.00000 0.00000 0.00000 32 2S -0.00007 -0.00214 0.00000 0.00000 0.00000 33 2PX -0.00008 -0.00104 0.00002 0.00000 0.00000 34 2PY -0.00009 -0.00225 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00273 -0.01517 0.00002 -0.00002 0.00000 37 3PX -0.00074 -0.00044 0.00026 0.00000 0.00000 38 3PY -0.00206 -0.00836 -0.00003 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 40 4XX 0.00009 0.00028 0.00001 0.00000 0.00000 41 4YY 0.00003 0.00073 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 43 4XY 0.00009 0.00021 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 0.00083 0.00000 0.00000 0.00000 47 2S 0.00063 0.00495 0.00000 0.00001 0.00000 48 3PX 0.00000 0.00000 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 31 32 33 34 35 31 5 O 1S 2.07506 32 2S -0.04081 0.49693 33 2PX 0.00000 0.00000 0.54501 34 2PY 0.00000 0.00000 0.00000 0.62956 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.84015 36 3S -0.03933 0.42429 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.14848 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.19130 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.31754 40 4XX -0.00056 0.00094 0.00000 0.00000 0.00000 41 4YY -0.00033 -0.00624 0.00000 0.00000 0.00000 42 4ZZ -0.00038 -0.00524 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 -0.00138 0.02285 0.01516 0.07723 0.00000 47 2S 0.00062 -0.00868 0.00485 0.02507 0.00000 48 3PX -0.00008 0.00103 0.00045 0.00321 0.00000 49 3PY -0.00052 0.00636 0.00321 0.00254 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00401 36 37 38 39 40 36 3S 0.71594 37 3PX 0.00000 0.16580 38 3PY 0.00000 0.00000 0.23656 39 3PZ 0.00000 0.00000 0.00000 0.47913 40 4XX -0.00196 0.00000 0.00000 0.00000 0.00138 41 4YY -0.01861 0.00000 0.00000 0.00000 0.00002 42 4ZZ -0.00637 0.00000 0.00000 0.00000 0.00001 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 0.00973 0.08660 0.00000 -0.00116 47 2S -0.05250 0.00501 0.04743 0.00000 -0.00130 48 3PX 0.00008 0.00137 0.00146 0.00000 -0.00003 49 3PY 0.00515 0.00115 0.00013 0.00000 -0.00015 50 3PZ 0.00000 0.00000 0.00000 0.00587 0.00000 41 42 43 44 45 41 4YY 0.00311 42 4ZZ 0.00003 0.00033 43 4XY 0.00000 0.00000 0.00130 44 4XZ 0.00000 0.00000 0.00000 0.00050 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00110 46 6 H 1S 0.00927 -0.00061 0.00036 0.00000 0.00000 47 2S 0.00605 -0.00030 0.00005 0.00000 0.00000 48 3PX 0.00029 -0.00002 0.00010 0.00000 0.00000 49 3PY 0.00009 -0.00007 0.00013 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00036 46 47 48 49 50 46 6 H 1S 0.21344 47 2S 0.07573 0.07510 48 3PX 0.00000 0.00000 0.00072 49 3PY 0.00000 0.00000 0.00000 0.00156 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00094 Gross orbital populations: 1 1 1 C 1S 1.99177 2 2S 0.69729 3 2PX 0.57387 4 2PY 0.75524 5 2PZ 0.75019 6 3S 0.52776 7 3PX 0.14501 8 3PY 0.32452 9 3PZ 0.29133 10 4XX 0.00220 11 4YY -0.01037 12 4ZZ -0.01099 13 4XY 0.01230 14 4XZ 0.01366 15 4YZ 0.00807 16 2 H 1S 0.54921 17 2S 0.34318 18 3PX 0.00207 19 3PY 0.00380 20 3PZ 0.00603 21 3 H 1S 0.54921 22 2S 0.34315 23 3PX 0.00207 24 3PY 0.00379 25 3PZ 0.00605 26 4 H 1S 0.54413 27 2S 0.32029 28 3PX 0.00235 29 3PY 0.00674 30 3PZ 0.00270 31 5 O 1S 1.99251 32 2S 0.89407 33 2PX 0.82574 34 2PY 0.93170 35 2PZ 1.16282 36 3S 0.97381 37 3PX 0.44113 38 3PY 0.54913 39 3PZ 0.77520 40 4XX 0.01049 41 4YY -0.00591 42 4ZZ -0.01293 43 4XY 0.00579 44 4XZ 0.00270 45 4YZ 0.00142 46 6 H 1S 0.50259 47 2S 0.15362 48 3PX 0.00935 49 3PY 0.01914 50 3PZ 0.01104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.682898 0.382888 0.382888 0.400409 0.253313 -0.030546 2 H 0.382888 0.653788 -0.049505 -0.038664 -0.038663 -0.005550 3 H 0.382888 -0.049505 0.653831 -0.038725 -0.038728 -0.005497 4 H 0.400409 -0.038664 -0.038725 0.580179 -0.033413 0.006427 5 O 0.253313 -0.038663 -0.038728 -0.033413 8.117459 0.287682 6 H -0.030546 -0.005550 -0.005497 0.006427 0.287682 0.443213 Mulliken charges: 1 1 C -0.071850 2 H 0.095706 3 H 0.095736 4 H 0.123786 5 O -0.547648 6 H 0.304270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.243379 5 O -0.243379 Electronic spatial extent (au): = 83.3291 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8062 Y= -1.5103 Z= -0.0003 Tot= 1.7120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3716 YY= -11.9754 ZZ= -13.4278 XY= 2.2797 XZ= -0.0005 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2200 YY= 0.6162 ZZ= -0.8361 XY= 2.2797 XZ= -0.0005 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6172 YYY= -0.5415 ZZZ= 0.0018 XYY= -1.7234 XXY= -2.0668 XXZ= -0.0008 XZZ= -0.5956 YZZ= -0.5110 YYZ= -0.0026 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -58.9013 YYYY= -18.9856 ZZZZ= -18.3894 XXXY= 3.9166 XXXZ= -0.0013 YYYX= 2.6171 YYYZ= -0.0001 ZZZX= 0.0018 ZZZY= -0.0003 XXYY= -11.9275 XXZZ= -13.6614 YYZZ= -6.3336 XXYZ= -0.0011 YYXZ= -0.0030 ZZXY= -0.0189 N-N= 4.042697880680D+01 E-N=-3.521074549934D+02 KE= 1.148157384093D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.133233 29.030186 2 O -10.217414 15.883103 3 O -1.003477 2.515706 4 O -0.684614 1.572613 5 O -0.497462 1.625319 6 O -0.439153 1.131615 7 O -0.424850 1.408050 8 O -0.324712 2.028914 9 O -0.260795 2.212363 10 V 0.077979 1.172019 11 V 0.137228 1.181544 12 V 0.178005 1.002473 13 V 0.180612 0.947617 14 V 0.200505 1.733381 15 V 0.530397 2.424720 16 V 0.554830 1.638253 17 V 0.560568 1.640672 18 V 0.772585 2.387338 19 V 0.849880 2.541160 20 V 0.852335 2.765765 21 V 0.903480 2.690346 22 V 0.946166 2.591835 23 V 0.959707 3.357688 24 V 1.018793 2.445732 25 V 1.079452 2.723523 26 V 1.357047 2.406878 27 V 1.396779 2.455148 28 V 1.543806 2.573288 29 V 1.603335 2.572226 30 V 1.806980 2.834235 31 V 1.970238 2.997444 32 V 1.982239 3.627147 33 V 2.041335 2.850141 34 V 2.073833 3.189066 35 V 2.084119 3.171266 36 V 2.337949 3.523448 37 V 2.404512 3.387106 38 V 2.537425 3.493499 39 V 2.587522 3.818697 40 V 2.695929 3.663123 41 V 2.741268 3.791734 42 V 2.802590 4.228908 43 V 2.902067 3.932735 44 V 2.988778 4.134667 45 V 3.243372 4.970633 46 V 3.386159 5.850353 47 V 3.460692 5.204544 48 V 3.544246 5.919029 49 V 3.836669 9.176618 50 V 4.413564 9.901790 Total kinetic energy from orbitals= 1.148157384093D+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 Storage needed: 7784 in NPA, 10201 in NBO ( 805306128 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.10454 2 C 1 S Val( 2S) 1.09151 -0.25104 3 C 1 S Ryd( 3S) 0.00179 1.05116 4 C 1 S Ryd( 4S) 0.00005 4.27372 5 C 1 px Val( 2p) 0.76386 -0.06041 6 C 1 px Ryd( 3p) 0.00196 0.54824 7 C 1 py Val( 2p) 1.22471 -0.07279 8 C 1 py Ryd( 3p) 0.00117 0.58003 9 C 1 pz Val( 2p) 1.21370 -0.06761 10 C 1 pz Ryd( 3p) 0.00007 0.59018 11 C 1 dxy Ryd( 3d) 0.00139 2.29469 12 C 1 dxz Ryd( 3d) 0.00169 2.15878 13 C 1 dyz Ryd( 3d) 0.00069 2.44905 14 C 1 dx2y2 Ryd( 3d) 0.00131 2.29990 15 C 1 dz2 Ryd( 3d) 0.00079 2.38802 16 H 2 S Val( 1S) 0.80994 0.08238 17 H 2 S Ryd( 2S) 0.00140 0.61729 18 H 2 px Ryd( 2p) 0.00010 2.34097 19 H 2 py Ryd( 2p) 0.00017 2.51488 20 H 2 pz Ryd( 2p) 0.00033 2.80505 21 H 3 S Val( 1S) 0.80993 0.08243 22 H 3 S Ryd( 2S) 0.00140 0.61730 23 H 3 px Ryd( 2p) 0.00010 2.34119 24 H 3 py Ryd( 2p) 0.00017 2.51266 25 H 3 pz Ryd( 2p) 0.00033 2.80721 26 H 4 S Val( 1S) 0.78635 0.09460 27 H 4 S Ryd( 2S) 0.00074 0.61254 28 H 4 px Ryd( 2p) 0.00010 2.41938 29 H 4 py Ryd( 2p) 0.00035 2.91103 30 H 4 pz Ryd( 2p) 0.00011 2.32696 31 O 5 S Cor( 1S) 1.99986 -18.96110 32 O 5 S Val( 2S) 1.69368 -0.85777 33 O 5 S Ryd( 3S) 0.00139 1.55945 34 O 5 S Ryd( 4S) 0.00001 3.72270 35 O 5 px Val( 2p) 1.43096 -0.25729 36 O 5 px Ryd( 3p) 0.00235 1.05822 37 O 5 py Val( 2p) 1.65289 -0.26811 38 O 5 py Ryd( 3p) 0.00145 1.06574 39 O 5 pz Val( 2p) 1.96639 -0.27541 40 O 5 pz Ryd( 3p) 0.00200 0.97211 41 O 5 dxy Ryd( 3d) 0.00136 2.34706 42 O 5 dxz Ryd( 3d) 0.00048 2.00655 43 O 5 dyz Ryd( 3d) 0.00149 1.94611 44 O 5 dx2y2 Ryd( 3d) 0.00126 2.59395 45 O 5 dz2 Ryd( 3d) 0.00118 2.20847 46 H 6 S Val( 1S) 0.52319 0.15703 47 H 6 S Ryd( 2S) 0.00157 0.62386 48 H 6 px Ryd( 2p) 0.00059 2.49532 49 H 6 py Ryd( 2p) 0.00111 2.95697 50 H 6 pz Ryd( 2p) 0.00108 2.30218 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.30415 1.99946 4.29377 0.01092 6.30415 H 2 0.18805 0.00000 0.80994 0.00201 0.81195 H 3 0.18805 0.00000 0.80993 0.00201 0.81195 H 4 0.21234 0.00000 0.78635 0.00131 0.78766 O 5 -0.75676 1.99986 6.74392 0.01298 8.75676 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( 0.81) H 4 1S( 0.79) 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 13.93428 ( 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. (1.99829) BD ( 1) C 1 - H 2 ( 59.97%) 0.7744* C 1 s( 26.13%)p 2.82( 73.81%)d 0.00( 0.06%) 0.0001 0.5111 0.0104 0.0005 0.2242 0.0047 -0.4350 0.0064 -0.7060 0.0045 -0.0057 -0.0110 0.0169 -0.0060 0.0120 ( 40.03%) 0.6327* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0034 -0.0058 0.0102 0.0179 2. (1.99829) BD ( 1) C 1 - H 3 ( 59.97%) 0.7744* C 1 s( 26.13%)p 2.82( 73.80%)d 0.00( 0.06%) 0.0001 0.5111 0.0104 0.0005 0.2245 0.0046 -0.4323 0.0064 0.7076 -0.0045 -0.0057 0.0110 -0.0168 -0.0060 0.0121 ( 40.03%) 0.6327* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0034 -0.0058 0.0101 -0.0180 3. (1.99290) BD ( 1) C 1 - H 4 ( 60.87%) 0.7802* C 1 s( 27.13%)p 2.68( 72.82%)d 0.00( 0.06%) 0.0000 0.5208 0.0026 0.0002 0.3329 -0.0070 0.7856 -0.0101 -0.0016 0.0000 0.0162 0.0000 -0.0001 -0.0146 -0.0098 ( 39.13%) 0.6256* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0017 -0.0095 -0.0194 0.0000 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 -0.8847 -0.0429 0.0746 0.0171 0.0000 0.0000 -0.0039 0.0000 0.0000 0.0376 -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 0.8357 0.0060 -0.1113 0.0104 0.0000 0.0000 -0.0178 0.0000 0.0000 0.0147 -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 0.4007 0.0391 0.7904 0.0131 0.0000 0.0000 -0.0045 0.0000 0.0000 0.0212 0.0185 ( 26.12%) 0.5110* H 6 s( 99.81%)p 0.00( 0.19%) -0.9991 0.0030 -0.0197 -0.0385 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.98568) LP ( 1) O 5 s( 50.00%)p 1.00( 49.94%)d 0.00( 0.06%) 0.0000 0.7069 0.0166 -0.0002 -0.3731 0.0014 0.6001 -0.0089 0.0006 0.0000 0.0197 0.0000 0.0000 0.0126 0.0078 9. (1.96879) LP ( 2) O 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0004 0.0000 0.0000 -0.0002 0.0000 0.0003 0.0000 -0.9994 0.0163 0.0000 -0.0141 0.0275 0.0000 0.0000 10. (0.00175) RY*( 1) C 1 s( 17.55%)p 3.24( 56.84%)d 1.46( 25.61%) 0.0000 0.0180 0.3907 -0.1501 -0.0427 0.5155 0.0125 -0.5483 0.0000 0.0008 -0.5056 0.0025 -0.0003 -0.0202 -0.0042 11. (0.00157) RY*( 2) C 1 s( 0.00%)p 1.00( 1.32%)d74.60( 98.68%) 0.0000 0.0000 0.0012 -0.0004 -0.0001 0.0015 0.0000 -0.0009 0.0177 -0.1136 -0.0016 -0.9851 0.1281 -0.0002 -0.0003 12. (0.00097) RY*( 3) C 1 s( 1.39%)p22.44( 31.16%)d48.59( 67.45%) 0.0000 -0.0100 0.0813 0.0847 0.0304 -0.3724 0.0143 0.4144 0.0000 0.0008 -0.8002 0.0003 0.0001 0.1705 -0.0713 13. (0.00005) RY*( 4) C 1 s( 13.45%)p 6.25( 84.13%)d 0.18( 2.42%) 14. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00( 98.69%)d 0.01( 1.31%) 15. (0.00000) RY*( 6) C 1 s( 72.74%)p 0.28( 20.31%)d 0.10( 6.95%) 16. (0.00000) RY*( 7) C 1 s( 94.49%)p 0.06( 5.47%)d 0.00( 0.05%) 17. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 18. (0.00000) RY*( 9) C 1 s( 0.12%)p14.47( 1.68%)d99.99( 98.21%) 19. (0.00000) RY*(10) C 1 s( 0.10%)p 8.58( 0.88%)d99.99( 99.02%) 20. (0.00146) RY*( 1) H 2 s( 96.41%)p 0.04( 3.59%) -0.0024 0.9819 -0.1623 -0.0093 -0.0976 21. (0.00011) RY*( 2) H 2 s( 0.45%)p99.99( 99.55%) -0.0006 0.0669 0.1308 -0.8324 0.5344 22. (0.00007) RY*( 3) H 2 s( 3.13%)p30.95( 96.87%) 23. (0.00000) RY*( 4) H 2 s( 0.06%)p99.99( 99.94%) 24. (0.00146) RY*( 1) H 3 s( 96.41%)p 0.04( 3.59%) -0.0024 0.9819 -0.1620 -0.0087 0.0979 25. (0.00011) RY*( 2) H 3 s( 0.45%)p99.99( 99.55%) -0.0006 0.0670 0.1304 -0.8346 -0.5310 26. (0.00007) RY*( 3) H 3 s( 3.12%)p31.00( 96.88%) 27. (0.00000) RY*( 4) H 3 s( 0.06%)p99.99( 99.94%) 28. (0.00075) RY*( 1) H 4 s( 99.00%)p 0.01( 1.00%) 0.0004 0.9950 0.0401 0.0914 0.0003 29. (0.00011) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.0008 -0.0020 -1.0000 30. (0.00004) RY*( 3) H 4 s( 0.15%)p99.99( 99.85%) 31. (0.00002) RY*( 4) H 4 s( 0.90%)p99.99( 99.10%) 32. (0.00158) RY*( 1) O 5 s( 0.00%)p 1.00( 93.61%)d 0.07( 6.39%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 -0.0004 0.0106 0.9675 -0.0002 0.2449 -0.0625 0.0002 0.0004 33. (0.00109) RY*( 2) O 5 s( 3.48%)p23.20( 80.74%)d 4.54( 15.78%) 0.0000 0.0010 0.1863 0.0092 0.0077 0.1312 -0.0043 -0.8889 0.0000 -0.0004 -0.3742 -0.0001 0.0005 -0.0085 0.1333 34. (0.00004) RY*( 3) O 5 s( 15.42%)p 5.02( 77.48%)d 0.46( 7.09%) 35. (0.00000) RY*( 4) O 5 s( 98.28%)p 0.02( 1.72%)d 0.00( 0.00%) 36. (0.00000) RY*( 5) O 5 s( 81.14%)p 0.23( 18.85%)d 0.00( 0.00%) 37. (0.00000) RY*( 6) O 5 s( 0.28%)p52.32( 14.46%)d99.99( 85.26%) 38. (0.00000) RY*( 7) O 5 s( 0.00%)p 1.00( 6.04%)d15.56( 93.96%) 39. (0.00000) RY*( 8) O 5 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 40. (0.00000) RY*( 9) O 5 s( 0.77%)p 5.35( 4.15%)d99.99( 95.08%) 41. (0.00000) RY*(10) O 5 s( 0.60%)p 4.78( 2.86%)d99.99( 96.54%) 42. (0.00163) RY*( 1) H 6 s( 95.36%)p 0.05( 4.64%) 0.0109 0.9765 0.0176 -0.2147 0.0004 43. (0.00108) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 -0.0001 0.0000 -1.0000 44. (0.00067) RY*( 3) H 6 s( 2.15%)p45.61( 97.85%) -0.0072 0.1463 -0.7861 0.6005 0.0001 45. (0.00000) RY*( 4) H 6 s( 2.68%)p36.27( 97.32%) 46. (0.01720) BD*( 1) C 1 - H 2 ( 40.03%) 0.6327* C 1 s( 26.13%)p 2.82( 73.81%)d 0.00( 0.06%) -0.0001 -0.5111 -0.0104 -0.0005 -0.2242 -0.0047 0.4350 -0.0064 0.7060 -0.0045 0.0057 0.0110 -0.0169 0.0060 -0.0120 ( 59.97%) -0.7744* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0034 0.0058 -0.0102 -0.0179 47. (0.01724) BD*( 1) C 1 - H 3 ( 40.03%) 0.6327* C 1 s( 26.13%)p 2.82( 73.80%)d 0.00( 0.06%) -0.0001 -0.5111 -0.0104 -0.0005 -0.2245 -0.0046 0.4323 -0.0064 -0.7076 0.0045 0.0057 -0.0110 0.0168 0.0060 -0.0121 ( 59.97%) -0.7744* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0034 0.0058 -0.0101 0.0180 48. (0.01121) BD*( 1) C 1 - H 4 ( 39.13%) 0.6256* C 1 s( 27.13%)p 2.68( 72.82%)d 0.00( 0.06%) 0.0000 -0.5208 -0.0026 -0.0002 -0.3329 0.0070 -0.7856 0.0101 0.0016 0.0000 -0.0162 0.0000 0.0001 0.0146 0.0098 ( 60.87%) -0.7802* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0017 0.0095 0.0194 0.0000 49. (0.00069) 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 -0.8847 -0.0429 0.0746 0.0171 0.0000 0.0000 -0.0039 0.0000 0.0000 0.0376 -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 0.8357 0.0060 -0.1113 0.0104 0.0000 0.0000 -0.0178 0.0000 0.0000 0.0147 -0.0199 50. (0.00542) BD*( 1) O 5 - H 6 ( 26.12%) 0.5110* O 5 s( 21.22%)p 3.71( 78.70%)d 0.00( 0.08%) -0.0001 0.4603 -0.0179 -0.0009 -0.4007 -0.0391 -0.7904 -0.0131 0.0000 0.0000 0.0045 0.0000 0.0000 -0.0212 -0.0185 ( 73.88%) -0.8596* H 6 s( 99.81%)p 0.00( 0.19%) 0.9991 -0.0030 0.0197 0.0385 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 ======================================================================================== 3. BD ( 1) C 1 - H 4 90.1 64.6 90.1 67.2 2.6 -- -- -- 5. BD ( 1) O 5 - H 6 90.0 244.6 90.0 241.3 3.3 -- -- -- 8. LP ( 1) O 5 -- -- 90.0 122.2 -- -- -- -- 9. LP ( 2) O 5 -- -- 180.0 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 / 32. RY*( 1) O 5 0.66 1.53 0.028 3. BD ( 1) C 1 - H 4 / 33. RY*( 2) O 5 0.65 1.76 0.030 3. BD ( 1) C 1 - H 4 / 50. BD*( 1) O 5 - H 6 2.38 1.00 0.044 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 / 48. BD*( 1) C 1 - H 4 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 1.37 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 0.92 1.07 0.028 8. LP ( 1) O 5 / 48. BD*( 1) C 1 - H 4 1.40 1.08 0.035 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 5.23 0.77 0.057 9. LP ( 2) O 5 / 47. BD*( 1) C 1 - H 3 5.26 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 1.99829 -0.51967 32(v) 2. BD ( 1) C 1 - H 3 1.99829 -0.51964 32(v) 3. BD ( 1) C 1 - H 4 1.99290 -0.52003 50(v),33(v) 4. BD ( 1) C 1 - O 5 1.99876 -0.77700 5. BD ( 1) O 5 - H 6 1.99158 -0.69822 48(v),12(v) 6. CR ( 1) C 1 1.99945 -10.10436 49(g) 7. CR ( 1) O 5 1.99986 -18.96111 10(v),13(v) 8. LP ( 1) O 5 1.98568 -0.57563 10(v),48(v),46(v),47(v) 42(v),44(v) 9. LP ( 2) O 5 1.96879 -0.27679 47(v),46(v),43(v),11(v) 10. RY*( 1) C 1 0.00175 1.16229 11. RY*( 2) C 1 0.00157 2.19583 12. RY*( 3) C 1 0.00097 1.77331 13. RY*( 4) C 1 0.00005 0.73407 14. RY*( 5) C 1 0.00000 0.60835 15. RY*( 6) C 1 0.00000 1.05622 16. RY*( 7) C 1 0.00000 4.07009 17. RY*( 8) C 1 0.00000 2.38709 18. RY*( 9) C 1 0.00000 2.22388 19. RY*( 10) C 1 0.00000 2.39100 20. RY*( 1) H 2 0.00146 0.66846 21. RY*( 2) H 2 0.00011 2.32155 22. RY*( 3) H 2 0.00007 2.30877 23. RY*( 4) H 2 0.00000 2.97276 24. RY*( 1) H 3 0.00146 0.66838 25. RY*( 2) H 3 0.00011 2.32159 26. RY*( 3) H 3 0.00007 2.30922 27. RY*( 4) H 3 0.00000 2.97253 28. RY*( 1) H 4 0.00075 0.61131 29. RY*( 2) H 4 0.00011 2.32696 30. RY*( 3) H 4 0.00004 2.36894 31. RY*( 4) H 4 0.00002 2.95686 32. RY*( 1) O 5 0.00158 1.01129 33. RY*( 2) O 5 0.00109 1.23795 34. RY*( 3) O 5 0.00004 1.23334 35. RY*( 4) O 5 0.00000 3.70469 36. RY*( 5) O 5 0.00000 1.43861 37. RY*( 6) O 5 0.00000 2.16792 38. RY*( 7) O 5 0.00000 1.97175 39. RY*( 8) O 5 0.00000 1.94311 40. RY*( 9) O 5 0.00000 2.57181 41. RY*( 10) O 5 0.00000 2.19494 42. RY*( 1) H 6 0.00163 0.78945 43. RY*( 2) H 6 0.00108 2.30218 44. RY*( 3) H 6 0.00067 2.35365 45. RY*( 4) H 6 0.00000 2.91389 46. BD*( 1) C 1 - H 2 0.01720 0.49293 47. BD*( 1) C 1 - H 3 0.01724 0.49297 48. BD*( 1) C 1 - H 4 0.01121 0.50129 49. BD*( 1) C 1 - O 5 0.00069 0.29577 50. BD*( 1) O 5 - H 6 0.00542 0.48473 ------------------------------- Total Lewis 17.93359 ( 99.6311%) 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028745287 0.011710042 0.000009391 2 1 0.012593103 0.007389899 0.015203787 3 1 0.012590482 0.007398424 -0.015206383 4 1 0.001150505 -0.015337977 -0.000000317 5 8 -0.000445229 -0.016275289 -0.000009227 6 1 0.002856426 0.005114900 0.000002750 ------------------------------------------------------------------- Cartesian Forces: Max 0.028745287 RMS 0.011518684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020100556 RMS 0.009849533 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 0.10344 0.10344 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.40989 0.55473 RFO step: Lambda=-5.41742979D-03 EMin= 1.29493782D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04335716 RMS(Int)= 0.00161749 Iteration 2 RMS(Cart)= 0.00101430 RMS(Int)= 0.00123816 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00123816 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.02010 0.00000 0.05320 0.05320 2.07521 R2 2.02201 0.02010 0.00000 0.05322 0.05322 2.07522 R3 2.02201 0.01484 0.00000 0.03930 0.03930 2.06131 R4 2.70231 -0.00241 0.00000 -0.00581 -0.00581 2.69650 R5 1.81414 0.00387 0.00000 0.00690 0.00690 1.82104 A1 1.91063 -0.00384 0.00000 -0.00889 -0.01155 1.89908 A2 1.91063 -0.00237 0.00000 -0.02146 -0.02096 1.88967 A3 1.91063 0.00954 0.00000 0.06125 0.05990 1.97053 A4 1.91063 -0.00236 0.00000 -0.02143 -0.02093 1.88970 A5 1.91063 0.00953 0.00000 0.06121 0.05985 1.97049 A6 1.91063 -0.01051 0.00000 -0.07068 -0.07016 1.84048 A7 1.91116 -0.00798 0.00000 -0.04825 -0.04825 1.86291 D1 1.04526 0.00349 0.00000 0.03228 0.03467 1.07993 D2 -1.04914 -0.00349 0.00000 -0.03183 -0.03422 -1.08336 D3 3.13965 0.00000 0.00000 0.00022 0.00022 3.13987 Item Value Threshold Converged? Maximum Force 0.020101 0.000450 NO RMS Force 0.009850 0.000300 NO Maximum Displacement 0.082147 0.001800 NO RMS Displacement 0.043262 0.001200 NO Predicted change in Energy=-2.799233D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356476 1.187071 0.000021 2 1 0 0.053143 1.677777 0.892971 3 1 0 0.053051 1.677819 -0.892958 4 1 0 -0.027373 0.147106 -0.000003 5 8 0 -1.782438 1.134565 0.000058 6 1 0 -2.093713 2.046559 0.001669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098153 0.000000 3 H 1.098161 1.785929 0.000000 4 H 1.090797 1.773934 1.773956 0.000000 5 O 1.426928 2.112280 2.112256 2.013784 0.000000 6 H 1.938225 2.353595 2.354767 2.806722 0.963654 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666526 -0.019733 0.000006 2 1 0 1.045115 -0.536203 -0.892109 3 1 0 1.045380 -0.533082 0.893817 4 1 0 1.058760 0.998101 -0.001847 5 8 0 -0.753535 0.120087 0.000007 6 1 0 -1.120131 -0.771113 0.000045 --------------------------------------------------------------------- Rotational constants (GHZ): 127.4031876 24.6234218 23.7528208 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 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 40.1670084226 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 9.51D-03 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "H:\1styearlab\andrealhe_ch3oh_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.000074 -0.000014 -0.012904 Ang= -1.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711816. 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) = -115.723826733 A.U. after 11 cycles NFock= 11 Conv=0.72D-09 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006526946 -0.004389978 -0.000005048 2 1 0.000172486 0.000744818 0.000698218 3 1 0.000174339 0.000749851 -0.000695167 4 1 0.002886154 -0.000635737 -0.000003446 5 8 0.005565754 0.002103270 0.000012938 6 1 -0.002271787 0.001427776 -0.000007495 ------------------------------------------------------------------- Cartesian Forces: Max 0.006526946 RMS 0.002531536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004346204 RMS 0.001908618 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= -2.46D-03 DEPred=-2.80D-03 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 5.0454D-01 4.7523D-01 Trust test= 8.80D-01 RLast= 1.58D-01 DXMaxT set to 4.75D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36003 R2 -0.01227 0.36002 R3 -0.01157 -0.01158 0.36200 R4 0.01234 0.01235 0.00899 0.40898 R5 -0.00867 -0.00867 -0.00664 0.00205 0.55247 A1 -0.00431 -0.00431 -0.00273 -0.00144 0.00030 A2 0.00790 0.00791 0.00603 -0.00178 0.00201 A3 -0.00163 -0.00163 -0.00259 0.00620 -0.00379 A4 0.00791 0.00791 0.00603 -0.00178 0.00201 A5 -0.00164 -0.00164 -0.00260 0.00619 -0.00379 A6 -0.00622 -0.00622 -0.00265 -0.00769 0.00369 A7 -0.00705 -0.00705 -0.00375 -0.00544 0.00228 D1 0.01329 0.01329 0.00922 0.00100 0.00107 D2 -0.01332 -0.01333 -0.00924 -0.00099 -0.00107 D3 -0.00002 -0.00002 -0.00001 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16139 A2 -0.00032 0.15822 A3 -0.00286 0.00349 0.16159 A4 -0.00032 -0.00178 0.00350 0.15822 A5 -0.00286 0.00349 0.00158 0.00349 0.16157 A6 0.00482 -0.00347 -0.00635 -0.00347 -0.00634 A7 0.00381 -0.00217 -0.00590 -0.00218 -0.00589 D1 -0.00254 -0.00086 0.00746 -0.00086 0.00745 D2 0.00255 0.00086 -0.00747 0.00086 -0.00747 D3 0.00000 0.00000 -0.00001 0.00000 -0.00001 A6 A7 D1 D2 D3 A6 0.17376 A7 0.01161 0.16958 D1 -0.01067 -0.00800 0.01649 D2 0.01070 0.00802 -0.00354 0.01649 D3 0.00001 0.00001 0.00000 0.00000 0.01295 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.10282 0.10568 0.15516 0.16000 Eigenvalues --- 0.16000 0.19307 0.33375 0.37230 0.37271 Eigenvalues --- 0.41527 0.55351 RFO step: Lambda=-2.14223093D-04 EMin= 1.29493629D-02 Quartic linear search produced a step of -0.07343. Iteration 1 RMS(Cart)= 0.00976676 RMS(Int)= 0.00010676 Iteration 2 RMS(Cart)= 0.00007209 RMS(Int)= 0.00007723 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07521 0.00096 -0.00391 0.00856 0.00466 2.07986 R2 2.07522 0.00097 -0.00391 0.00857 0.00466 2.07988 R3 2.06131 0.00148 -0.00289 0.00822 0.00534 2.06664 R4 2.69650 -0.00342 0.00043 -0.00840 -0.00797 2.68853 R5 1.82104 0.00208 -0.00051 0.00428 0.00377 1.82481 A1 1.89908 -0.00039 0.00085 -0.00795 -0.00696 1.89212 A2 1.88967 -0.00090 0.00154 -0.00521 -0.00373 1.88594 A3 1.97053 -0.00103 -0.00440 -0.00041 -0.00476 1.96577 A4 1.88970 -0.00090 0.00154 -0.00521 -0.00374 1.88596 A5 1.97049 -0.00102 -0.00440 -0.00040 -0.00474 1.96575 A6 1.84048 0.00435 0.00515 0.01950 0.02458 1.86506 A7 1.86291 0.00308 0.00354 0.01221 0.01576 1.87866 D1 1.07993 -0.00107 -0.00255 -0.00523 -0.00794 1.07199 D2 -1.08336 0.00108 0.00251 0.00611 0.00878 -1.07458 D3 3.13987 0.00001 -0.00002 0.00044 0.00042 3.14029 Item Value Threshold Converged? Maximum Force 0.004346 0.000450 NO RMS Force 0.001909 0.000300 NO Maximum Displacement 0.026194 0.001800 NO RMS Displacement 0.009729 0.001200 NO Predicted change in Energy=-1.217564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359558 1.180434 0.000050 2 1 0 0.050456 1.676724 0.892766 3 1 0 0.050240 1.676861 -0.892699 4 1 0 -0.013512 0.143005 -0.000057 5 8 0 -1.781723 1.141040 0.000202 6 1 0 -2.099709 2.052831 0.001495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100617 0.000000 3 H 1.100625 1.785465 0.000000 4 H 1.093621 1.775815 1.775835 0.000000 5 O 1.422711 2.107251 2.107242 2.030430 0.000000 6 H 1.946588 2.357759 2.358647 2.828366 0.965650 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664306 -0.019371 0.000003 2 1 0 1.037332 -0.545094 -0.892087 3 1 0 1.037545 -0.542776 0.893377 4 1 0 1.084097 0.990471 -0.001372 5 8 0 -0.751339 0.122242 0.000006 6 1 0 -1.134102 -0.764309 0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 127.4057646 24.6644623 23.7892283 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 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 40.1727438365 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 9.51D-03 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "H:\1styearlab\andrealhe_ch3oh_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000185 0.000007 0.003325 Ang= -0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711816. 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) = -115.723950849 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002713645 0.000072379 -0.000002143 2 1 0.000138164 -0.000186528 -0.000268080 3 1 0.000138167 -0.000183782 0.000271119 4 1 -0.000179561 0.000508095 -0.000002343 5 8 0.002373050 0.000162326 0.000009059 6 1 0.000243825 -0.000372488 -0.000007612 ------------------------------------------------------------------- Cartesian Forces: Max 0.002713645 RMS 0.000874570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002609934 RMS 0.000721475 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= 3.56D-02 DXNew= 7.9923D-01 1.0666D-01 Trust test= 1.02D+00 RLast= 3.56D-02 DXMaxT set to 4.75D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36559 R2 -0.00670 0.36561 R3 -0.00314 -0.00312 0.37437 R4 0.03101 0.03102 0.02972 0.36054 R5 -0.00138 -0.00137 0.00447 0.02487 0.56233 A1 0.00074 0.00074 0.00277 -0.01637 0.00649 A2 0.00544 0.00544 0.00235 -0.00862 -0.00129 A3 -0.00361 -0.00362 -0.00588 -0.00251 -0.00670 A4 0.00545 0.00544 0.00235 -0.00863 -0.00128 A5 -0.00362 -0.00363 -0.00588 -0.00247 -0.00670 A6 -0.00185 -0.00183 0.00655 0.03912 0.01062 A7 -0.00170 -0.00169 0.00541 0.02387 0.00999 D1 0.00612 0.00611 -0.00012 0.00126 -0.00821 D2 -0.00620 -0.00620 0.00004 -0.00110 0.00814 D3 -0.00005 -0.00005 -0.00004 0.00008 -0.00004 A1 A2 A3 A4 A5 A1 0.15683 A2 -0.00216 0.15931 A3 -0.00529 0.00447 0.16249 A4 -0.00216 -0.00069 0.00447 0.15931 A5 -0.00527 0.00447 0.00248 0.00447 0.16247 A6 0.01810 -0.00602 -0.00792 -0.00602 -0.00792 A7 0.01199 -0.00484 -0.00804 -0.00484 -0.00804 D1 -0.00210 0.00207 0.01066 0.00207 0.01064 D2 0.00215 -0.00205 -0.01065 -0.00205 -0.01063 D3 0.00003 0.00001 0.00001 0.00001 0.00001 A6 A7 D1 D2 D3 A6 0.16950 A7 0.01371 0.17444 D1 -0.02386 -0.01776 0.02057 D2 0.02375 0.01770 -0.00763 0.02059 D3 -0.00006 -0.00004 0.00000 0.00000 0.01295 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.10435 0.10442 0.14376 0.16000 Eigenvalues --- 0.16001 0.20525 0.31563 0.37230 0.37368 Eigenvalues --- 0.41553 0.56763 RFO step: Lambda=-2.18350921D-05 EMin= 1.29487255D-02 Quartic linear search produced a step of 0.01784. Iteration 1 RMS(Cart)= 0.00175726 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07986 -0.00025 0.00008 -0.00006 0.00002 2.07988 R2 2.07988 -0.00025 0.00008 -0.00007 0.00002 2.07990 R3 2.06664 -0.00054 0.00010 -0.00086 -0.00077 2.06588 R4 2.68853 -0.00261 -0.00014 -0.00724 -0.00738 2.68115 R5 1.82481 -0.00043 0.00007 -0.00045 -0.00038 1.82443 A1 1.89212 -0.00021 -0.00012 -0.00153 -0.00166 1.89046 A2 1.88594 -0.00015 -0.00007 -0.00163 -0.00170 1.88424 A3 1.96577 0.00032 -0.00008 0.00206 0.00197 1.96775 A4 1.88596 -0.00015 -0.00007 -0.00163 -0.00170 1.88426 A5 1.96575 0.00033 -0.00008 0.00207 0.00198 1.96773 A6 1.86506 -0.00017 0.00044 0.00039 0.00083 1.86589 A7 1.87866 -0.00020 0.00028 -0.00012 0.00016 1.87882 D1 1.07199 0.00011 -0.00014 0.00093 0.00079 1.07278 D2 -1.07458 -0.00010 0.00016 -0.00021 -0.00006 -1.07464 D3 3.14029 0.00000 0.00001 0.00036 0.00037 3.14066 Item Value Threshold Converged? Maximum Force 0.002610 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.003829 0.001800 NO RMS Displacement 0.001758 0.001200 NO Predicted change in Energy=-1.095442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361584 1.180722 0.000078 2 1 0 0.050285 1.676450 0.892265 3 1 0 0.049956 1.676666 -0.892149 4 1 0 -0.014319 0.144130 -0.000100 5 8 0 -1.779824 1.140765 0.000323 6 1 0 -2.098319 2.052164 0.001340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100627 0.000000 3 H 1.100633 1.784414 0.000000 4 H 1.093214 1.774400 1.774415 0.000000 5 O 1.418803 2.105188 2.105182 2.027386 0.000000 6 H 1.943106 2.356142 2.356779 2.825536 0.965447 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662092 -0.019366 0.000002 2 1 0 1.037106 -0.544276 -0.891745 3 1 0 1.037260 -0.542617 0.892668 4 1 0 1.082793 0.989657 -0.000983 5 8 0 -0.749632 0.122183 0.000004 6 1 0 -1.132659 -0.764032 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 127.5724681 24.7675860 23.8867309 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 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 40.2350282890 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 9.46D-03 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "H:\1styearlab\andrealhe_ch3oh_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000152 0.000004 -0.000013 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=1711816. 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) = -115.723963569 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000442099 0.000044415 -0.000002034 2 1 0.000106133 -0.000078366 -0.000115406 3 1 0.000106057 -0.000076532 0.000117828 4 1 -0.000033520 0.000149521 -0.000001750 5 8 0.000263370 0.000226808 0.000006771 6 1 0.000000058 -0.000265846 -0.000005409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442099 RMS 0.000162306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262106 RMS 0.000144901 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=-1.10D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.55D-03 DXNew= 7.9923D-01 2.5647D-02 Trust test= 1.16D+00 RLast= 8.55D-03 DXMaxT set to 4.75D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36736 R2 -0.00494 0.36737 R3 -0.00240 -0.00241 0.37305 R4 0.02052 0.02038 0.01315 0.34864 R5 -0.00090 -0.00089 0.00203 -0.00524 0.56065 A1 0.00174 0.00173 0.00251 -0.02336 0.00502 A2 0.00298 0.00296 -0.00151 -0.02429 -0.00443 A3 -0.00166 -0.00165 -0.00155 0.02206 -0.00327 A4 0.00298 0.00297 -0.00152 -0.02438 -0.00444 A5 -0.00167 -0.00166 -0.00154 0.02217 -0.00326 A6 -0.00189 -0.00186 0.00545 0.02451 0.01120 A7 -0.00124 -0.00123 0.00722 0.04450 0.00970 D1 0.00339 0.00339 -0.00263 -0.00262 -0.00928 D2 -0.00345 -0.00344 0.00265 0.00347 0.00930 D3 -0.00003 -0.00003 0.00001 0.00043 0.00000 A1 A2 A3 A4 A5 A1 0.15545 A2 -0.00336 0.15751 A3 -0.00298 0.00655 0.15968 A4 -0.00337 -0.00250 0.00656 0.15749 A5 -0.00296 0.00656 -0.00033 0.00657 0.15965 A6 0.01704 -0.00574 -0.00832 -0.00573 -0.00833 A7 0.01221 -0.00354 -0.00844 -0.00354 -0.00844 D1 -0.00161 0.00173 0.01020 0.00173 0.01018 D2 0.00171 -0.00163 -0.01028 -0.00163 -0.01027 D3 0.00005 0.00005 -0.00004 0.00005 -0.00004 A6 A7 D1 D2 D3 A6 0.17087 A7 0.01172 0.17518 D1 -0.02284 -0.01674 0.01970 D2 0.02272 0.01665 -0.00675 0.01969 D3 -0.00007 -0.00005 0.00000 -0.00001 0.01295 ITU= 1 1 1 0 Eigenvalues --- 0.01294 0.10381 0.10423 0.12072 0.16000 Eigenvalues --- 0.16171 0.20722 0.33836 0.37230 0.37397 Eigenvalues --- 0.39755 0.56179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.07019665D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18759 -0.18759 Iteration 1 RMS(Cart)= 0.00110452 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07988 -0.00009 0.00000 -0.00015 -0.00014 2.07974 R2 2.07990 -0.00009 0.00000 -0.00015 -0.00015 2.07975 R3 2.06588 -0.00015 -0.00014 -0.00023 -0.00037 2.06550 R4 2.68115 -0.00026 -0.00139 0.00007 -0.00132 2.67983 R5 1.82443 -0.00025 -0.00007 -0.00039 -0.00046 1.82397 A1 1.89046 -0.00014 -0.00031 -0.00069 -0.00100 1.88946 A2 1.88424 -0.00010 -0.00032 -0.00073 -0.00105 1.88320 A3 1.96775 0.00019 0.00037 0.00110 0.00147 1.96922 A4 1.88426 -0.00010 -0.00032 -0.00073 -0.00105 1.88321 A5 1.96773 0.00019 0.00037 0.00111 0.00148 1.96921 A6 1.86589 -0.00007 0.00016 -0.00021 -0.00006 1.86583 A7 1.87882 0.00016 0.00003 0.00152 0.00155 1.88037 D1 1.07278 0.00006 0.00015 0.00063 0.00078 1.07356 D2 -1.07464 -0.00005 -0.00001 -0.00017 -0.00018 -1.07482 D3 3.14066 0.00000 0.00007 0.00023 0.00030 3.14096 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.002246 0.001800 NO RMS Displacement 0.001104 0.001200 YES Predicted change in Energy=-8.715874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362058 1.181077 0.000101 2 1 0 0.051303 1.676092 0.891900 3 1 0 0.050881 1.676370 -0.891744 4 1 0 -0.014824 0.144682 -0.000136 5 8 0 -1.779599 1.141015 0.000422 6 1 0 -2.099508 2.051661 0.001214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100551 0.000000 3 H 1.100556 1.783644 0.000000 4 H 1.093017 1.773504 1.773514 0.000000 5 O 1.418107 2.105526 2.105522 2.026601 0.000000 6 H 1.943360 2.358041 2.358471 2.825327 0.965204 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661654 -0.019435 0.000002 2 1 0 1.038230 -0.543468 -0.891509 3 1 0 1.038334 -0.542343 0.892134 4 1 0 1.082219 0.989431 -0.000666 5 8 0 -0.749378 0.122043 0.000003 6 1 0 -1.133682 -0.763355 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 127.7155082 24.7783794 23.8986565 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 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 40.2458980083 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 9.45D-03 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "H:\1styearlab\andrealhe_ch3oh_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000123 0.000003 -0.000049 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=1711816. 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) = -115.723964365 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030526 0.000012140 -0.000001440 2 1 -0.000018437 0.000010455 0.000002507 3 1 -0.000018519 0.000011736 -0.000000802 4 1 -0.000018296 -0.000022266 -0.000001184 5 8 -0.000003523 0.000005215 0.000004425 6 1 0.000028249 -0.000017280 -0.000003507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030526 RMS 0.000014941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037766 RMS 0.000019883 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= -7.95D-07 DEPred=-8.72D-07 R= 9.12D-01 Trust test= 9.12D-01 RLast= 3.58D-03 DXMaxT set to 4.75D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36568 R2 -0.00665 0.36561 R3 -0.00352 -0.00359 0.37358 R4 0.02306 0.02273 0.01719 0.33096 R5 -0.00457 -0.00468 -0.00158 -0.01190 0.55073 A1 0.00324 0.00318 0.00613 -0.02024 0.00665 A2 0.00265 0.00258 -0.00093 -0.02618 -0.00588 A3 -0.00064 -0.00055 -0.00191 0.02373 0.00050 A4 0.00263 0.00256 -0.00097 -0.02636 -0.00595 A5 -0.00063 -0.00054 -0.00187 0.02394 0.00056 A6 -0.00503 -0.00505 0.00124 0.02157 0.00426 A7 -0.00116 -0.00109 0.00545 0.04496 0.00975 D1 0.00162 0.00162 -0.00615 -0.00964 -0.01243 D2 -0.00147 -0.00146 0.00653 0.01143 0.01300 D3 0.00007 0.00007 0.00018 0.00089 0.00027 A1 A2 A3 A4 A5 A1 0.15971 A2 -0.00084 0.15892 A3 -0.00667 0.00529 0.16047 A4 -0.00087 -0.00112 0.00534 0.15885 A5 -0.00662 0.00532 0.00041 0.00537 0.16036 A6 0.01552 -0.00844 -0.00367 -0.00846 -0.00365 A7 0.00741 -0.00714 -0.00461 -0.00711 -0.00464 D1 -0.00444 0.00000 0.01339 0.00000 0.01337 D2 0.00477 0.00034 -0.01388 0.00033 -0.01386 D3 0.00016 0.00017 -0.00024 0.00017 -0.00024 A6 A7 D1 D2 D3 A6 0.16776 A7 0.01562 0.18305 D1 -0.02328 -0.01443 0.02144 D2 0.02334 0.01407 -0.00853 0.02149 D3 0.00002 -0.00018 -0.00001 0.00000 0.01294 ITU= 0 1 1 1 0 Eigenvalues --- 0.01292 0.10418 0.10520 0.13428 0.16000 Eigenvalues --- 0.16137 0.20521 0.32831 0.37230 0.37425 Eigenvalues --- 0.39177 0.55219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.27182060D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88055 0.14066 -0.02121 Iteration 1 RMS(Cart)= 0.00015308 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07974 0.00000 0.00002 -0.00003 -0.00001 2.07973 R2 2.07975 0.00000 0.00002 -0.00003 -0.00001 2.07974 R3 2.06550 0.00002 0.00003 0.00001 0.00004 2.06554 R4 2.67983 -0.00002 0.00000 0.00001 0.00001 2.67985 R5 1.82397 -0.00003 0.00005 -0.00009 -0.00004 1.82393 A1 1.88946 0.00001 0.00008 -0.00002 0.00006 1.88953 A2 1.88320 0.00003 0.00009 0.00009 0.00018 1.88337 A3 1.96922 -0.00002 -0.00013 -0.00001 -0.00014 1.96908 A4 1.88321 0.00003 0.00009 0.00009 0.00018 1.88338 A5 1.96921 -0.00002 -0.00013 0.00000 -0.00014 1.96907 A6 1.86583 -0.00002 0.00002 -0.00013 -0.00011 1.86572 A7 1.88037 -0.00004 -0.00018 -0.00002 -0.00020 1.88017 D1 1.07356 0.00000 -0.00008 0.00014 0.00007 1.07363 D2 -1.07482 0.00001 0.00002 0.00018 0.00020 -1.07462 D3 3.14096 0.00000 -0.00003 0.00016 0.00013 3.14110 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-1.480007D-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) 1.1006 -DE/DX = 0.0 ! ! R3 R(1,4) 1.093 -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) 108.2583 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.8992 -DE/DX = 0.0 ! ! A3 A(2,1,5) 112.8281 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8997 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.8274 -DE/DX = 0.0 ! ! A6 A(4,1,5) 106.9041 -DE/DX = 0.0 ! ! A7 A(1,5,6) 107.7375 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 61.5104 -DE/DX = 0.0 ! ! D2 D(3,1,5,6) -61.5824 -DE/DX = 0.0 ! ! D3 D(4,1,5,6) 179.9638 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362058 1.181077 0.000101 2 1 0 0.051303 1.676092 0.891900 3 1 0 0.050881 1.676370 -0.891744 4 1 0 -0.014824 0.144682 -0.000136 5 8 0 -1.779599 1.141015 0.000422 6 1 0 -2.099508 2.051661 0.001214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100551 0.000000 3 H 1.100556 1.783644 0.000000 4 H 1.093017 1.773504 1.773514 0.000000 5 O 1.418107 2.105526 2.105522 2.026601 0.000000 6 H 1.943360 2.358041 2.358471 2.825327 0.965204 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661654 -0.019435 0.000002 2 1 0 1.038230 -0.543468 -0.891509 3 1 0 1.038334 -0.542343 0.892134 4 1 0 1.082219 0.989431 -0.000666 5 8 0 -0.749378 0.122043 0.000003 6 1 0 -1.133682 -0.763355 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 127.7155082 24.7783794 23.8986565 ********************************************************************** 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 -0.50124 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 0.94310 0.96510 1.00998 Alpha virt. eigenvalues -- 1.06735 1.36343 1.40244 1.52372 1.59041 Alpha virt. eigenvalues -- 1.81391 1.92412 1.98392 2.03899 2.05893 Alpha virt. eigenvalues -- 2.06657 2.33321 2.37273 2.54626 2.58204 Alpha virt. eigenvalues -- 2.66914 2.69657 2.78808 2.84839 2.97343 Alpha virt. eigenvalues -- 3.15637 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 -0.50124 1 1 C 1S 0.00001 0.99292 -0.07445 -0.18046 0.02598 2 2S 0.00023 0.04881 0.14153 0.36653 -0.04959 3 2PX -0.00034 -0.00055 -0.10464 0.06398 -0.23158 4 2PY 0.00011 0.00001 0.00426 0.01628 0.21365 5 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 6 3S -0.00156 -0.01345 0.04856 0.31820 -0.05786 7 3PX 0.00079 -0.00047 0.00346 0.02931 -0.07910 8 3PY -0.00051 -0.00006 -0.00865 -0.00366 0.09334 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00029 -0.00884 0.01887 -0.01412 0.02177 11 4YY 0.00005 -0.00900 -0.01088 -0.00590 -0.00188 12 4ZZ 0.00007 -0.00902 -0.01190 -0.00780 -0.01433 13 4XY -0.00005 0.00000 -0.00049 -0.00238 -0.00986 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 16 2 H 1S 0.00002 -0.00018 0.02576 0.13452 -0.11947 17 2S -0.00006 0.00256 0.00226 0.04374 -0.07696 18 3PX 0.00003 0.00005 -0.00265 -0.00317 -0.00066 19 3PY 0.00000 -0.00005 0.00233 0.00600 0.00006 20 3PZ -0.00005 -0.00009 0.00336 0.00986 -0.00584 21 3 H 1S 0.00002 -0.00018 0.02575 0.13451 -0.11936 22 2S -0.00006 0.00256 0.00226 0.04373 -0.07687 23 3PX 0.00003 0.00005 -0.00265 -0.00317 -0.00066 24 3PY 0.00000 -0.00005 0.00233 0.00599 0.00007 25 3PZ 0.00005 0.00009 -0.00336 -0.00987 0.00584 26 4 H 1S 0.00011 -0.00018 0.02690 0.14486 0.02753 27 2S 0.00021 0.00262 0.00883 0.05104 0.01578 28 3PX 0.00006 0.00007 -0.00286 -0.00360 -0.00412 29 3PY 0.00003 0.00009 -0.00375 -0.01181 0.00185 30 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00042 -0.00011 0.06225 0.18356 0.28342 34 2PY -0.00104 0.00002 -0.09457 0.09398 0.31779 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01108 0.00159 0.42661 -0.16859 0.14669 37 3PX 0.00022 0.00004 0.03963 0.08296 0.12761 38 3PY -0.00004 0.00027 -0.03301 0.03731 0.16323 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00796 -0.00076 0.00842 0.01661 0.01208 41 4YY -0.00772 -0.00017 -0.00030 -0.00708 -0.02116 42 4ZZ -0.00787 0.00002 -0.00997 0.00059 0.00150 43 4XY 0.00010 0.00006 -0.00243 -0.00672 0.00010 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 -0.00015 0.00021 0.01119 -0.00215 -0.00194 49 3PY -0.00023 0.00006 0.02022 -0.01306 -0.01180 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 0.00001 0.01119 -0.03358 0.00000 -0.03544 3 2PX 0.00004 -0.27329 0.11695 0.00000 -0.19984 4 2PY 0.00003 -0.30662 -0.26991 0.00001 0.05156 5 2PZ 0.42016 0.00004 0.00000 -0.17875 0.00007 6 3S 0.00002 0.02231 -0.03258 0.00000 -0.64335 7 3PX 0.00002 -0.11211 0.03513 0.00000 -0.57069 8 3PY 0.00000 -0.15400 -0.07932 0.00000 0.07905 9 3PZ 0.17323 0.00003 0.00000 -0.02245 0.00023 10 4XX 0.00000 0.01845 -0.00832 0.00000 -0.00787 11 4YY -0.00002 -0.02006 -0.00488 0.00002 0.01773 12 4ZZ 0.00002 0.00052 0.01518 -0.00002 0.01069 13 4XY 0.00000 -0.00836 -0.02462 0.00000 -0.00338 14 4XZ 0.00249 0.00000 0.00000 -0.03162 0.00000 15 4YZ -0.01587 0.00002 0.00002 0.01328 0.00000 16 2 H 1S -0.20300 0.03704 0.11400 0.14852 0.00826 17 2S -0.17203 0.02419 0.13848 0.19821 0.46999 18 3PX 0.00461 -0.00480 0.00065 0.00034 -0.00598 19 3PY -0.00539 -0.00425 -0.00360 0.00311 -0.00352 20 3PZ -0.00226 0.00174 0.00534 0.00115 -0.00306 21 3 H 1S 0.20314 0.03687 0.11379 -0.14863 0.00822 22 2S 0.17212 0.02404 0.13825 -0.19836 0.46946 23 3PX -0.00462 -0.00480 0.00065 -0.00034 -0.00597 24 3PY 0.00539 -0.00425 -0.00361 -0.00311 -0.00351 25 3PZ -0.00227 -0.00174 -0.00533 0.00116 0.00306 26 4 H 1S -0.00012 -0.23670 -0.17712 0.00011 0.00749 27 2S -0.00009 -0.18682 -0.18524 0.00015 0.31414 28 3PX 0.00000 0.00113 0.00336 0.00000 -0.00732 29 3PY 0.00001 0.00617 0.00333 -0.00001 0.00477 30 3PZ 0.00779 -0.00001 -0.00001 -0.00486 0.00000 31 5 O 1S 0.00000 0.03131 -0.06665 0.00000 0.09013 32 2S 0.00000 -0.05803 0.12995 0.00000 -0.11259 33 2PX -0.00003 0.34112 -0.19977 0.00000 0.01093 34 2PY 0.00001 -0.12929 0.42082 0.00000 0.25062 35 2PZ 0.25642 0.00003 0.00001 0.59487 -0.00002 36 3S 0.00001 -0.14065 0.32712 -0.00001 -1.11893 37 3PX -0.00002 0.19339 -0.14321 0.00000 0.00348 38 3PY 0.00001 -0.08315 0.28144 0.00000 0.44926 39 3PZ 0.16208 0.00002 0.00000 0.45628 -0.00005 40 4XX 0.00000 0.00966 -0.00899 0.00000 0.03673 41 4YY 0.00000 0.00558 -0.03088 0.00000 0.02681 42 4ZZ 0.00000 0.00106 -0.00012 0.00000 0.04788 43 4XY 0.00000 -0.02405 0.00764 0.00000 0.00601 44 4XZ 0.01420 0.00000 0.00000 0.00830 0.00000 45 4YZ -0.01107 0.00000 0.00000 -0.02046 0.00000 46 6 H 1S 0.00001 -0.04499 -0.15221 0.00000 0.11132 47 2S 0.00000 -0.04683 -0.12187 0.00001 1.21515 48 3PX 0.00000 0.01073 -0.01014 0.00000 -0.00085 49 3PY 0.00000 -0.00761 0.00212 0.00000 -0.00669 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 -0.00002 0.05890 -0.03256 2 2S 0.21297 0.01079 0.00004 -0.08870 0.36910 3 2PX 0.06530 -0.12508 -0.00005 0.29847 -0.92660 4 2PY -0.01197 -0.40470 0.00023 -0.12891 0.18164 5 2PZ 0.00005 -0.00023 -0.45775 -0.00015 -0.00005 6 3S 2.39420 0.09431 0.00039 -0.69822 -0.46573 7 3PX 0.17130 -0.47543 -0.00020 1.25511 1.45164 8 3PY -0.01026 -1.21554 0.00078 -0.58663 -0.38847 9 3PZ 0.00015 -0.00062 -1.30257 -0.00032 0.00015 10 4XX -0.01850 -0.01083 0.00000 0.02647 -0.05290 11 4YY -0.00605 0.01975 -0.00003 -0.00860 0.04004 12 4ZZ -0.01207 -0.00922 0.00004 -0.02545 0.00835 13 4XY -0.00168 0.01142 -0.00001 -0.00791 0.01963 14 4XZ 0.00000 0.00000 0.00201 0.00000 0.00000 15 4YZ 0.00000 -0.00004 -0.01613 -0.00002 -0.00003 16 2 H 1S -0.02671 -0.04205 -0.07136 -0.06166 -0.14363 17 2S -1.08958 -0.71713 -1.50817 -0.43636 -0.12221 18 3PX -0.00351 -0.00614 -0.00214 0.01360 -0.00718 19 3PY 0.00076 -0.00812 0.00810 -0.00275 -0.01309 20 3PZ 0.00424 0.00485 -0.00012 0.00769 -0.01024 21 3 H 1S -0.02673 -0.04189 0.07149 -0.06160 -0.14360 22 2S -1.08989 -0.71385 1.51004 -0.43489 -0.12220 23 3PX -0.00351 -0.00614 0.00214 0.01361 -0.00717 24 3PY 0.00075 -0.00815 -0.00808 -0.00277 -0.01308 25 3PZ -0.00424 -0.00484 -0.00009 -0.00768 0.01025 26 4 H 1S -0.02291 0.11371 -0.00011 -0.01780 0.02082 27 2S -1.05297 1.74935 -0.00220 0.48444 -0.02313 28 3PX -0.00364 -0.00071 -0.00001 0.00975 -0.01003 29 3PY -0.00326 0.00510 -0.00001 -0.00405 0.00603 30 3PZ 0.00000 -0.00002 -0.01324 0.00000 0.00000 31 5 O 1S 0.05177 0.00938 0.00003 -0.04560 0.00582 32 2S -0.04318 -0.01849 -0.00004 0.06015 -0.16723 33 2PX -0.08786 -0.14206 -0.00002 0.37998 -0.28311 34 2PY 0.12857 0.03320 0.00001 0.14648 0.08156 35 2PZ -0.00002 0.00005 0.10483 0.00003 -0.00002 36 3S -0.71684 -0.13485 -0.00045 0.62753 0.83084 37 3PX -0.20959 -0.23816 -0.00013 0.83424 0.24431 38 3PY 0.21491 0.11718 -0.00001 0.28942 -0.00501 39 3PZ -0.00004 0.00012 0.23356 0.00006 -0.00002 40 4XX 0.03557 -0.00436 0.00001 -0.00182 0.11030 41 4YY 0.02264 0.00249 0.00000 -0.02219 -0.09034 42 4ZZ 0.02819 -0.00080 0.00003 -0.02095 -0.08621 43 4XY 0.00646 -0.01091 0.00001 -0.01221 -0.01355 44 4XZ 0.00000 -0.00001 -0.01083 -0.00001 0.00000 45 4YZ 0.00000 -0.00002 -0.01209 -0.00001 0.00000 46 6 H 1S 0.05604 -0.04447 0.00001 0.06133 -0.08935 47 2S 0.51277 -0.28369 0.00031 0.88765 0.25534 48 3PX -0.00771 0.00635 -0.00001 0.00765 -0.03474 49 3PY -0.00467 0.00082 0.00000 -0.00126 0.01862 50 3PZ 0.00000 0.00001 0.00708 0.00001 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 0.00001 -0.02001 2 2S 0.08538 0.00000 -0.00032 0.00003 0.04466 3 2PX -0.26341 -0.00003 -0.06466 -0.00004 0.02822 4 2PY -0.71053 -0.00028 0.39347 -0.00050 0.59174 5 2PZ 0.00030 -0.72006 -0.00012 -0.75749 -0.00046 6 3S -0.05493 -0.00003 -0.14976 -0.00017 0.10795 7 3PX 0.41409 0.00006 -0.03157 0.00004 0.01479 8 3PY 1.64938 0.00066 -0.88651 0.00098 -1.21452 9 3PZ -0.00070 1.72660 0.00018 1.48158 0.00089 10 4XX 0.00844 0.00000 -0.08703 -0.00001 0.03790 11 4YY -0.06206 0.00011 -0.00238 -0.00017 -0.14685 12 4ZZ 0.07052 -0.00010 0.08072 0.00019 0.08555 13 4XY -0.03002 -0.00001 -0.12963 0.00009 -0.12029 14 4XZ 0.00001 -0.01349 0.00004 0.15489 0.00011 15 4YZ 0.00012 0.08363 0.00009 -0.17284 0.00014 16 2 H 1S 0.19536 0.39569 0.31362 -0.65986 0.14280 17 2S 0.17785 0.42379 -0.48354 1.52099 -0.65840 18 3PX -0.00564 -0.00843 0.01268 -0.05187 0.03241 19 3PY 0.03398 0.00061 -0.01373 0.04972 0.00960 20 3PZ 0.00028 0.03995 -0.03184 0.04954 -0.01938 21 3 H 1S 0.19518 -0.39576 0.31352 0.66001 0.14300 22 2S 0.17774 -0.42391 -0.48300 -1.52094 -0.65877 23 3PX -0.00563 0.00844 0.01266 0.05186 0.03242 24 3PY 0.03397 -0.00058 -0.01369 -0.04967 0.00961 25 3PZ -0.00031 0.03996 0.03183 0.04961 0.01937 26 4 H 1S -0.46878 0.00009 -0.22856 0.00008 -0.75602 27 2S -0.45727 0.00016 0.91257 -0.00002 1.43373 28 3PX 0.01460 0.00000 -0.05243 0.00000 -0.06241 29 3PY 0.03984 0.00001 -0.02114 -0.00001 -0.07774 30 3PZ -0.00002 0.03777 0.00001 -0.03443 0.00005 31 5 O 1S 0.01536 0.00000 0.02259 0.00000 -0.00230 32 2S -0.16585 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0.00074 0.00000 0.00000 0.00000 41 4YY -0.00033 -0.00618 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 0.01331 0.07837 0.00000 47 2S 0.00065 -0.00918 0.00449 0.02572 0.00000 48 3PX -0.00006 0.00085 0.00062 0.00286 0.00000 49 3PY -0.00051 0.00642 0.00285 0.00298 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 0.16529 38 3PY 0.00000 0.00000 0.23049 39 3PZ 0.00000 0.00000 0.00000 0.46893 40 4XX -0.00255 0.00000 0.00000 0.00000 0.00146 41 4YY -0.01819 0.00000 0.00000 0.00000 0.00001 42 4ZZ -0.00616 0.00000 0.00000 0.00000 0.00001 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 0.00865 0.08877 0.00000 -0.00113 47 2S -0.05267 0.00474 0.04877 0.00000 -0.00134 48 3PX 0.00000 0.00150 0.00130 0.00000 -0.00003 49 3PY 0.00518 0.00103 0.00022 0.00000 -0.00014 50 3PZ 0.00000 0.00000 0.00000 0.00571 0.00000 41 42 43 44 45 41 4YY 0.00308 42 4ZZ 0.00002 0.00033 43 4XY 0.00000 0.00000 0.00138 44 4XZ 0.00000 0.00000 0.00000 0.00054 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00108 46 6 H 1S 0.00957 -0.00061 0.00019 0.00000 0.00000 47 2S 0.00617 -0.00033 0.00004 0.00000 0.00000 48 3PX 0.00026 -0.00001 0.00013 0.00000 0.00000 49 3PY 0.00013 -0.00007 0.00012 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00036 46 47 48 49 50 46 6 H 1S 0.21238 47 2S 0.07626 0.07675 48 3PX 0.00000 0.00000 0.00070 49 3PY 0.00000 0.00000 0.00000 0.00156 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 0.57837 4 2PY 0.74349 5 2PZ 0.73029 6 3S 0.53998 7 3PX 0.13942 8 3PY 0.33647 9 3PZ 0.30272 10 4XX 0.00349 11 4YY -0.00983 12 4ZZ -0.01118 13 4XY 0.01223 14 4XZ 0.01529 15 4YZ 0.00681 16 2 H 1S 0.53816 17 2S 0.36104 18 3PX 0.00215 19 3PY 0.00345 20 3PZ 0.00574 21 3 H 1S 0.53816 22 2S 0.36103 23 3PX 0.00215 24 3PY 0.00345 25 3PZ 0.00574 26 4 H 1S 0.53651 27 2S 0.33152 28 3PX 0.00197 29 3PY 0.00671 30 3PZ 0.00248 31 5 O 1S 1.99253 32 2S 0.89769 33 2PX 0.83026 34 2PY 0.92590 35 2PZ 1.16040 36 3S 0.97242 37 3PX 0.44060 38 3PY 0.54248 39 3PZ 0.76681 40 4XX 0.01042 41 4YY -0.00522 42 4ZZ -0.01267 43 4XY 0.00601 44 4XZ 0.00280 45 4YZ 0.00141 46 6 H 1S 0.50009 47 2S 0.15478 48 3PX 0.00902 49 3PY 0.01929 50 3PZ 0.01076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.700902 0.374562 0.374561 0.397023 0.260249 -0.033352 2 H 0.374562 0.668282 -0.052421 -0.037992 -0.036326 -0.005565 3 H 0.374561 -0.052421 0.668300 -0.038011 -0.036345 -0.005549 4 H 0.397023 -0.037992 -0.038011 0.588789 -0.037633 0.007020 5 O 0.260249 -0.036326 -0.036345 -0.037633 8.095340 0.286558 6 H -0.033352 -0.005565 -0.005549 0.007020 0.286558 0.444830 Mulliken charges: 1 1 C -0.073946 2 H 0.089460 3 H 0.089465 4 H 0.120805 5 O -0.531843 6 H 0.306058 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): = 84.0278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7342 Y= -1.4927 Z= -0.0001 Tot= 1.6635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.5584 YY= -12.0044 ZZ= -13.5513 XY= 2.1917 XZ= -0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1463 YY= 0.7003 ZZ= -0.8466 XY= 2.1917 XZ= -0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7290 YYY= -0.5076 ZZZ= 0.0005 XYY= -1.9361 XXY= -2.1224 XXZ= -0.0002 XZZ= -0.6733 YZZ= -0.4775 YYZ= -0.0009 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.8825 YYYY= -19.4432 ZZZZ= -19.1468 XXXY= 3.5482 XXXZ= -0.0004 YYYX= 2.7216 YYYZ= -0.0002 ZZZX= 0.0006 ZZZY= 0.0000 XXYY= -12.1615 XXZZ= -13.7624 YYZZ= -6.6046 XXYZ= -0.0003 YYXZ= -0.0011 ZZXY= -0.0508 N-N= 4.024589800832D+01 E-N=-3.516299463488D+02 KE= 1.147101434325D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.140325 29.030226 2 O -10.225045 15.885203 3 O -1.010577 2.525086 4 O -0.677995 1.564125 5 O -0.501236 1.613968 6 O -0.433268 1.143859 7 O -0.418910 1.489725 8 O -0.329421 1.932584 9 O -0.264926 2.170295 10 V 0.077060 1.164611 11 V 0.131037 1.208098 12 V 0.167016 1.015469 13 V 0.175273 1.000895 14 V 0.206193 1.745369 15 V 0.531647 2.418879 16 V 0.559581 1.685768 17 V 0.571610 1.695894 18 V 0.763833 2.367165 19 V 0.831872 2.467198 20 V 0.843364 2.769371 21 V 0.881155 2.685444 22 V 0.943096 2.514813 23 V 0.965095 3.363174 24 V 1.009984 2.371475 25 V 1.067352 2.781484 26 V 1.363430 2.406111 27 V 1.402440 2.460957 28 V 1.523719 2.580366 29 V 1.590413 2.566679 30 V 1.813909 2.847546 31 V 1.924123 2.992457 32 V 1.983924 3.582246 33 V 2.038991 2.838010 34 V 2.058935 3.175624 35 V 2.066565 3.099530 36 V 2.333210 3.543296 37 V 2.372729 3.294796 38 V 2.546256 3.502907 39 V 2.582042 3.817823 40 V 2.669138 3.631606 41 V 2.696567 3.703705 42 V 2.788080 4.281098 43 V 2.848388 3.869408 44 V 2.973426 4.144386 45 V 3.156372 4.852487 46 V 3.355704 5.598649 47 V 3.412085 5.040436 48 V 3.515787 5.991296 49 V 3.840184 9.183415 50 V 4.408512 9.873886 Total kinetic energy from orbitals= 1.147101434325D+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 Storage needed: 7784 in NPA, 10201 in NBO ( 805306128 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) 0.76573 -0.06211 6 C 1 px Ryd( 3p) 0.00277 0.55571 7 C 1 py Val( 2p) 1.22958 -0.08423 8 C 1 py Ryd( 3p) 0.00121 0.58302 9 C 1 pz Val( 2p) 1.21060 -0.07892 10 C 1 pz Ryd( 3p) 0.00012 0.60245 11 C 1 dxy Ryd( 3d) 0.00143 2.26356 12 C 1 dxz Ryd( 3d) 0.00181 2.19422 13 C 1 dyz Ryd( 3d) 0.00061 2.33963 14 C 1 dx2y2 Ryd( 3d) 0.00140 2.30242 15 C 1 dz2 Ryd( 3d) 0.00080 2.34215 16 H 2 S Val( 1S) 0.80974 0.06104 17 H 2 S Ryd( 2S) 0.00150 0.62869 18 H 2 px Ryd( 2p) 0.00010 2.35324 19 H 2 py Ryd( 2p) 0.00017 2.45974 20 H 2 pz Ryd( 2p) 0.00034 2.74921 21 H 3 S Val( 1S) 0.80974 0.06105 22 H 3 S Ryd( 2S) 0.00150 0.62870 23 H 3 px Ryd( 2p) 0.00010 2.35331 24 H 3 py Ryd( 2p) 0.00017 2.45909 25 H 3 pz Ryd( 2p) 0.00034 2.74983 26 H 4 S Val( 1S) 0.78375 0.08074 27 H 4 S Ryd( 2S) 0.00082 0.62533 28 H 4 px Ryd( 2p) 0.00009 2.37695 29 H 4 py Ryd( 2p) 0.00037 2.89834 30 H 4 pz Ryd( 2p) 0.00011 2.31032 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) 1.43957 -0.26620 36 O 5 px Ryd( 3p) 0.00223 1.04356 37 O 5 py Val( 2p) 1.64222 -0.27396 38 O 5 py Ryd( 3p) 0.00146 1.06075 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 2.31035 42 O 5 dxz Ryd( 3d) 0.00054 2.00732 43 O 5 dyz Ryd( 3d) 0.00147 1.94172 44 O 5 dx2y2 Ryd( 3d) 0.00130 2.61932 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) 0.00061 2.47341 49 H 6 py Ryd( 2p) 0.00111 2.96058 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 0.18814 0.00000 0.80974 0.00211 0.81186 H 4 0.21487 0.00000 0.78375 0.00139 0.78513 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( 0.81) H 4 1S( 0.78) 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 17.92143 0.07857 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 17.92143 ( 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 0.07857 ( 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 0.2501 0.0041 -0.4195 0.0069 -0.7065 0.0055 -0.0063 -0.0124 0.0159 -0.0046 0.0118 ( 39.88%) 0.6315* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0043 -0.0076 0.0094 0.0179 2. (1.99819) BD ( 1) C 1 - H 3 ( 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 0.2501 0.0041 -0.4186 0.0069 0.7070 -0.0055 -0.0063 0.0124 -0.0159 -0.0046 0.0118 ( 39.88%) 0.6315* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0043 -0.0076 0.0094 -0.0179 3. (1.99197) BD ( 1) C 1 - H 4 ( 61.01%) 0.7811* C 1 s( 25.72%)p 2.88( 74.22%)d 0.00( 0.06%) -0.0001 0.5072 0.0036 0.0000 0.3102 -0.0080 0.8036 -0.0104 -0.0005 0.0000 0.0147 0.0000 0.0000 -0.0169 -0.0099 ( 38.99%) 0.6244* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0020 -0.0086 -0.0200 0.0000 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 -0.8786 -0.0497 0.0443 0.0176 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0384 -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 0.8347 0.0054 -0.1069 0.0099 0.0000 0.0000 -0.0182 0.0000 0.0000 0.0152 -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 0.3917 0.0382 0.8022 0.0128 0.0000 0.0000 -0.0032 0.0000 0.0000 0.0223 0.0185 ( 26.08%) 0.5107* H 6 s( 99.81%)p 0.00( 0.19%) -0.9991 0.0031 -0.0181 -0.0394 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 -0.3848 0.0016 0.5851 -0.0091 0.0001 0.0000 0.0203 0.0000 0.0000 0.0116 0.0078 9. (1.96073) LP ( 2) O 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0155 0.0000 0.0153 -0.0274 0.0000 0.0000 10. (0.00213) RY*( 1) C 1 s( 14.41%)p 4.91( 70.73%)d 1.03( 14.85%) 0.0000 0.0234 0.3550 -0.1325 -0.0531 0.6473 0.0102 -0.5342 0.0000 0.0001 -0.3840 0.0002 0.0000 -0.0285 0.0173 11. (0.00167) RY*( 2) C 1 s( 0.00%)p 1.00( 2.15%)d45.60( 97.85%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0189 -0.1453 -0.0001 -0.9817 0.1219 -0.0001 -0.0001 12. (0.00108) RY*( 3) C 1 s( 0.81%)p22.01( 17.85%)d99.99( 81.34%) 0.0000 -0.0111 0.0795 0.0407 0.0272 -0.3142 0.0157 0.2808 0.0000 0.0002 -0.8812 0.0000 0.0001 0.1781 -0.0711 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( 97.86%)d 0.02( 2.14%) 15. (0.00000) RY*( 6) C 1 s( 74.58%)p 0.29( 21.30%)d 0.06( 4.12%) 16. (0.00000) RY*( 7) C 1 s( 95.17%)p 0.05( 4.77%)d 0.00( 0.06%) 17. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 18. (0.00000) RY*( 9) C 1 s( 0.08%)p21.39( 1.78%)d99.99( 98.14%) 19. (0.00000) RY*(10) C 1 s( 0.09%)p10.71( 0.96%)d99.99( 98.95%) 20. (0.00155) RY*( 1) H 2 s( 97.62%)p 0.02( 2.38%) -0.0034 0.9880 -0.1214 -0.0127 -0.0942 21. (0.00012) RY*( 2) H 2 s( 0.38%)p99.99( 99.62%) -0.0002 0.0616 0.1891 -0.8339 0.5148 22. (0.00006) RY*( 3) H 2 s( 1.99%)p49.13( 98.01%) 23. (0.00000) RY*( 4) H 2 s( 0.05%)p99.99( 99.95%) 24. (0.00155) RY*( 1) H 3 s( 97.62%)p 0.02( 2.38%) -0.0034 0.9880 -0.1213 -0.0125 0.0942 25. (0.00012) RY*( 2) H 3 s( 0.38%)p99.99( 99.62%) -0.0002 0.0617 0.1891 -0.8346 -0.5137 26. (0.00006) RY*( 3) H 3 s( 1.99%)p49.16( 98.01%) 27. (0.00001) RY*( 4) H 3 s( 0.05%)p99.99( 99.95%) 28. (0.00083) RY*( 1) H 4 s( 98.92%)p 0.01( 1.08%) 0.0002 0.9946 0.0049 0.1037 0.0000 29. (0.00011) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0002 -0.0006 -1.0000 30. (0.00005) RY*( 3) H 4 s( 0.52%)p99.99( 99.48%) 31. (0.00002) RY*( 4) H 4 s( 0.61%)p99.99( 99.39%) 32. (0.00168) RY*( 1) O 5 s( 0.00%)p 1.00( 94.83%)d 0.05( 5.17%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0103 0.9737 -0.0001 0.2212 -0.0528 0.0001 0.0001 33. (0.00116) RY*( 2) O 5 s( 4.84%)p16.06( 77.79%)d 3.58( 17.36%) 0.0000 0.0008 0.2192 0.0202 0.0074 0.1167 -0.0044 -0.8742 0.0000 -0.0002 -0.3931 0.0000 0.0002 0.0038 0.1382 34. (0.00004) RY*( 3) O 5 s( 15.50%)p 5.00( 77.56%)d 0.45( 6.94%) 35. (0.00000) RY*( 4) O 5 s( 98.70%)p 0.01( 1.29%)d 0.00( 0.01%) 36. (0.00001) RY*( 5) O 5 s( 79.00%)p 0.27( 21.00%)d 0.00( 0.00%) 37. (0.00000) RY*( 6) O 5 s( 0.51%)p30.82( 15.70%)d99.99( 83.79%) 38. (0.00000) RY*( 7) O 5 s( 0.00%)p 1.00( 4.93%)d19.28( 95.07%) 39. (0.00000) RY*( 8) O 5 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 40. (0.00000) RY*( 9) O 5 s( 0.71%)p 5.63( 4.01%)d99.99( 95.28%) 41. (0.00000) RY*(10) O 5 s( 0.70%)p 4.14( 2.92%)d99.99( 96.38%) 42. (0.00165) RY*( 1) H 6 s( 96.81%)p 0.03( 3.19%) 0.0106 0.9839 -0.0401 -0.1739 0.0002 43. (0.00107) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0000 0.0000 -1.0000 44. (0.00070) RY*( 3) H 6 s( 0.51%)p99.99( 99.49%) -0.0083 0.0706 -0.8078 0.5852 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 -0.2501 -0.0041 0.4195 -0.0069 0.7065 -0.0055 0.0063 0.0124 -0.0159 0.0046 -0.0118 ( 60.12%) -0.7754* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0043 0.0076 -0.0094 -0.0179 47. (0.02195) BD*( 1) C 1 - H 3 ( 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 -0.2501 -0.0041 0.4186 -0.0069 -0.7070 0.0055 0.0063 -0.0124 0.0159 0.0046 -0.0118 ( 60.12%) -0.7754* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0043 0.0076 -0.0094 0.0179 48. (0.01211) BD*( 1) C 1 - H 4 ( 38.99%) 0.6244* C 1 s( 25.72%)p 2.88( 74.22%)d 0.00( 0.06%) 0.0001 -0.5072 -0.0036 0.0000 -0.3102 0.0080 -0.8036 0.0104 0.0005 0.0000 -0.0147 0.0000 0.0000 0.0169 0.0099 ( 61.01%) -0.7811* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0020 0.0086 0.0200 0.0000 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 -0.8786 -0.0497 0.0443 0.0176 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0384 -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 0.8347 0.0054 -0.1069 0.0099 0.0000 0.0000 -0.0182 0.0000 0.0000 0.0152 -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 -0.3917 -0.0382 -0.8022 -0.0128 0.0000 0.0000 0.0032 0.0000 0.0000 -0.0223 -0.0185 ( 73.92%) -0.8598* H 6 s( 99.81%)p 0.00( 0.19%) 0.9991 -0.0031 0.0181 0.0394 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 2 144.1 305.7 145.3 301.6 2.7 -- -- -- 2. BD ( 1) C 1 - H 3 35.8 305.8 34.6 301.7 2.7 -- -- -- 3. BD ( 1) C 1 - H 4 90.0 67.4 90.0 69.1 1.8 -- -- -- 4. BD ( 1) C 1 - O 5 90.0 174.3 90.0 176.2 1.9 -- -- -- 5. BD ( 1) O 5 - H 6 90.0 246.5 90.0 242.2 4.3 -- -- -- 8. LP ( 1) O 5 -- -- 90.0 123.6 -- -- -- -- 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 / 32. RY*( 1) O 5 0.70 1.51 0.029 3. BD ( 1) C 1 - H 4 / 33. RY*( 2) O 5 0.71 1.76 0.032 3. BD ( 1) C 1 - H 4 / 50. BD*( 1) O 5 - H 6 2.67 0.97 0.046 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 / 48. BD*( 1) C 1 - H 4 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 1.25 1.03 0.032 8. LP ( 1) O 5 / 47. BD*( 1) C 1 - H 3 1.24 1.03 0.032 8. LP ( 1) O 5 / 48. BD*( 1) C 1 - H 4 1.53 1.05 0.036 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 / 47. BD*( 1) C 1 - H 3 6.41 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 -0.51007 32(v) 2. BD ( 1) C 1 - H 3 1.99819 -0.51005 32(v) 3. BD ( 1) C 1 - H 4 1.99197 -0.50625 50(v),33(v) 4. BD ( 1) C 1 - O 5 1.99880 -0.79579 5. BD ( 1) O 5 - H 6 1.99066 -0.69304 48(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),48(v),46(v),47(v) 44(v),42(v) 9. LP ( 2) O 5 1.96073 -0.28124 47(v),46(v),43(v),11(v) 10. RY*( 1) C 1 0.00213 0.93556 11. RY*( 2) C 1 0.00167 2.21835 12. RY*( 3) C 1 0.00108 1.98094 13. RY*( 4) C 1 0.00004 0.74074 14. RY*( 5) C 1 0.00000 0.63544 15. RY*( 6) C 1 0.00000 1.02938 16. RY*( 7) C 1 0.00000 4.08782 17. RY*( 8) C 1 0.00000 2.27653 18. RY*( 9) C 1 0.00000 2.21999 19. RY*( 10) C 1 0.00000 2.34096 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 2.28952 23. RY*( 4) H 2 0.00000 2.93489 24. RY*( 1) H 3 0.00155 0.65872 25. RY*( 2) H 3 0.00012 2.30118 26. RY*( 3) H 3 0.00006 2.28963 27. RY*( 4) H 3 0.00001 2.93483 28. RY*( 1) H 4 0.00083 0.62712 29. RY*( 2) H 4 0.00011 2.31032 30. RY*( 3) H 4 0.00005 2.38080 31. RY*( 4) H 4 0.00002 2.88715 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 3.71080 36. RY*( 5) O 5 0.00001 1.43643 37. RY*( 6) O 5 0.00000 2.11992 38. RY*( 7) O 5 0.00000 1.98380 39. RY*( 8) O 5 0.00000 1.93964 40. RY*( 9) O 5 0.00000 2.59102 41. RY*( 10) O 5 0.00000 2.20088 42. RY*( 1) H 6 0.00165 0.75632 43. RY*( 2) H 6 0.00107 2.29449 44. RY*( 3) H 6 0.00070 2.38610 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 0.02195 0.44582 48. BD*( 1) C 1 - H 4 0.01211 0.46592 49. BD*( 1) C 1 - O 5 0.00069 0.30257 50. BD*( 1) O 5 - H 6 0.00618 0.46844 ------------------------------- Total Lewis 17.92143 ( 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-125|FOpt|RB3LYP|6-31G(d,p)|C1H4O1|AHL3617|2 3-Mar-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine pop=(full,nbo)||ch3oh optimisation||0,1|C,-0.3620583678, 1.1810768094,0.0001011082|H,0.0513026356,1.6760919581,0.8918999686|H,0 .0508806928,1.6763702173,-0.8917442719|H,-0.0148241392,0.1446823201,-0 .0001356119|O,-1.7795992459,1.1410149351,0.0004221646|H,-2.0995075655, 2.05166086,0.0012141447||Version=EM64W-G09RevD.01|State=1-A|HF=-115.72 39644|RMSD=3.101e-009|RMSF=1.494e-005|Dipole=0.3301862,0.565085,0.0004 089|Quadrupole=-0.1219167,0.7513479,-0.6294312,-1.5833358,-0.0012514,0 .0014137|PG=C01 [X(C1H4O1)]||@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 13:09:06 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1styearlab\andrealhe_ch3oh_optf.chk" ------------------ ch3oh optimisation ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3620583678,1.1810768094,0.0001011082 H,0,0.0513026356,1.6760919581,0.8918999686 H,0,0.0508806928,1.6763702173,-0.8917442719 H,0,-0.0148241392,0.1446823201,-0.0001356119 O,0,-1.7795992459,1.1410149351,0.0004221646 H,0,-2.0995075655,2.05166086,0.0012141447 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) 1.1006 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.093 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) 108.2583 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.8992 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 112.8281 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.8997 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 112.8274 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 106.9041 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 107.7375 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 61.5104 calculate D2E/DX2 analytically ! ! D2 D(3,1,5,6) -61.5824 calculate D2E/DX2 analytically ! ! D3 D(4,1,5,6) 179.9638 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 -0.362058 1.181077 0.000101 2 1 0 0.051303 1.676092 0.891900 3 1 0 0.050881 1.676370 -0.891744 4 1 0 -0.014824 0.144682 -0.000136 5 8 0 -1.779599 1.141015 0.000422 6 1 0 -2.099508 2.051661 0.001214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100551 0.000000 3 H 1.100556 1.783644 0.000000 4 H 1.093017 1.773504 1.773514 0.000000 5 O 1.418107 2.105526 2.105522 2.026601 0.000000 6 H 1.943360 2.358041 2.358471 2.825327 0.965204 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661654 -0.019435 0.000002 2 1 0 1.038230 -0.543468 -0.891509 3 1 0 1.038334 -0.542343 0.892134 4 1 0 1.082219 0.989431 -0.000666 5 8 0 -0.749378 0.122043 0.000003 6 1 0 -1.133682 -0.763355 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 127.7155082 24.7783794 23.8986565 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 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 40.2458980083 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 9.45D-03 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "H:\1styearlab\andrealhe_ch3oh_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1711816. 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) = -115.723964365 A.U. after 1 cycles NFock= 1 Conv=0.42D-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 canonical form, NReq=1684096. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 1.76D-15 4.76D-09 XBig12= 8.81D+00 1.35D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.76D-15 4.76D-09 XBig12= 4.99D-01 2.53D-01. 18 vectors produced by pass 2 Test12= 1.76D-15 4.76D-09 XBig12= 4.98D-03 1.84D-02. 18 vectors produced by pass 3 Test12= 1.76D-15 4.76D-09 XBig12= 6.39D-06 7.27D-04. 17 vectors produced by pass 4 Test12= 1.76D-15 4.76D-09 XBig12= 5.70D-09 1.63D-05. 5 vectors produced by pass 5 Test12= 1.76D-15 4.76D-09 XBig12= 2.37D-12 3.64D-07. 1 vectors produced by pass 6 Test12= 1.76D-15 4.76D-09 XBig12= 7.86D-16 8.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 95 with 21 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 -0.50124 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 0.94310 0.96510 1.00998 Alpha virt. eigenvalues -- 1.06735 1.36343 1.40244 1.52372 1.59041 Alpha virt. eigenvalues -- 1.81391 1.92412 1.98392 2.03899 2.05893 Alpha virt. eigenvalues -- 2.06657 2.33321 2.37273 2.54626 2.58204 Alpha virt. eigenvalues -- 2.66914 2.69657 2.78808 2.84839 2.97343 Alpha virt. eigenvalues -- 3.15637 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 -0.50124 1 1 C 1S 0.00001 0.99292 -0.07445 -0.18046 0.02598 2 2S 0.00023 0.04881 0.14153 0.36653 -0.04959 3 2PX -0.00034 -0.00055 -0.10464 0.06398 -0.23158 4 2PY 0.00011 0.00001 0.00426 0.01628 0.21365 5 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 6 3S -0.00156 -0.01345 0.04856 0.31820 -0.05786 7 3PX 0.00079 -0.00047 0.00346 0.02931 -0.07910 8 3PY -0.00051 -0.00006 -0.00865 -0.00366 0.09334 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00029 -0.00884 0.01887 -0.01412 0.02177 11 4YY 0.00005 -0.00900 -0.01088 -0.00590 -0.00188 12 4ZZ 0.00007 -0.00902 -0.01190 -0.00780 -0.01433 13 4XY -0.00005 0.00000 -0.00049 -0.00238 -0.00986 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 16 2 H 1S 0.00002 -0.00018 0.02576 0.13452 -0.11947 17 2S -0.00006 0.00256 0.00226 0.04374 -0.07696 18 3PX 0.00003 0.00005 -0.00265 -0.00317 -0.00066 19 3PY 0.00000 -0.00005 0.00233 0.00600 0.00006 20 3PZ -0.00005 -0.00009 0.00336 0.00986 -0.00584 21 3 H 1S 0.00002 -0.00018 0.02575 0.13451 -0.11936 22 2S -0.00006 0.00256 0.00226 0.04373 -0.07687 23 3PX 0.00003 0.00005 -0.00265 -0.00317 -0.00066 24 3PY 0.00000 -0.00005 0.00233 0.00599 0.00007 25 3PZ 0.00005 0.00009 -0.00336 -0.00987 0.00584 26 4 H 1S 0.00011 -0.00018 0.02690 0.14486 0.02753 27 2S 0.00021 0.00262 0.00883 0.05104 0.01578 28 3PX 0.00006 0.00007 -0.00286 -0.00360 -0.00412 29 3PY 0.00003 0.00009 -0.00375 -0.01181 0.00185 30 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00042 -0.00011 0.06225 0.18356 0.28342 34 2PY -0.00104 0.00002 -0.09457 0.09398 0.31779 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01108 0.00159 0.42661 -0.16859 0.14669 37 3PX 0.00022 0.00004 0.03963 0.08296 0.12761 38 3PY -0.00004 0.00027 -0.03301 0.03731 0.16323 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00796 -0.00076 0.00842 0.01661 0.01208 41 4YY -0.00772 -0.00017 -0.00030 -0.00708 -0.02116 42 4ZZ -0.00787 0.00002 -0.00997 0.00059 0.00150 43 4XY 0.00010 0.00006 -0.00243 -0.00672 0.00010 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 -0.00015 0.00021 0.01119 -0.00215 -0.00194 49 3PY -0.00023 0.00006 0.02022 -0.01306 -0.01180 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 0.00001 0.01119 -0.03358 0.00000 -0.03544 3 2PX 0.00004 -0.27329 0.11695 0.00000 -0.19984 4 2PY 0.00003 -0.30662 -0.26991 0.00001 0.05156 5 2PZ 0.42016 0.00004 0.00000 -0.17875 0.00007 6 3S 0.00002 0.02231 -0.03258 0.00000 -0.64335 7 3PX 0.00002 -0.11211 0.03513 0.00000 -0.57069 8 3PY 0.00000 -0.15400 -0.07932 0.00000 0.07905 9 3PZ 0.17323 0.00003 0.00000 -0.02245 0.00023 10 4XX 0.00000 0.01845 -0.00832 0.00000 -0.00787 11 4YY -0.00002 -0.02006 -0.00488 0.00002 0.01773 12 4ZZ 0.00002 0.00052 0.01518 -0.00002 0.01069 13 4XY 0.00000 -0.00836 -0.02462 0.00000 -0.00338 14 4XZ 0.00249 0.00000 0.00000 -0.03162 0.00000 15 4YZ -0.01587 0.00002 0.00002 0.01328 0.00000 16 2 H 1S -0.20300 0.03704 0.11400 0.14852 0.00826 17 2S -0.17203 0.02419 0.13848 0.19821 0.46999 18 3PX 0.00461 -0.00480 0.00065 0.00034 -0.00598 19 3PY -0.00539 -0.00425 -0.00360 0.00311 -0.00352 20 3PZ -0.00226 0.00174 0.00534 0.00115 -0.00306 21 3 H 1S 0.20314 0.03687 0.11379 -0.14863 0.00822 22 2S 0.17212 0.02404 0.13825 -0.19836 0.46946 23 3PX -0.00462 -0.00480 0.00065 -0.00034 -0.00597 24 3PY 0.00539 -0.00425 -0.00361 -0.00311 -0.00351 25 3PZ -0.00227 -0.00174 -0.00533 0.00116 0.00306 26 4 H 1S -0.00012 -0.23670 -0.17712 0.00011 0.00749 27 2S -0.00009 -0.18682 -0.18524 0.00015 0.31414 28 3PX 0.00000 0.00113 0.00336 0.00000 -0.00732 29 3PY 0.00001 0.00617 0.00333 -0.00001 0.00477 30 3PZ 0.00779 -0.00001 -0.00001 -0.00486 0.00000 31 5 O 1S 0.00000 0.03131 -0.06665 0.00000 0.09013 32 2S 0.00000 -0.05803 0.12995 0.00000 -0.11259 33 2PX -0.00003 0.34112 -0.19977 0.00000 0.01093 34 2PY 0.00001 -0.12929 0.42082 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49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.22134 22 2S 0.12663 0.19299 23 3PX 0.00000 0.00000 0.00012 24 3PY 0.00000 0.00000 0.00000 0.00022 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 26 4 H 1S -0.00046 -0.00782 0.00000 0.00009 0.00000 27 2S -0.00687 -0.02353 0.00000 0.00031 -0.00009 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00005 0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00005 0.00023 0.00000 0.00000 0.00000 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 -0.00011 -0.00312 0.00001 0.00000 0.00000 34 2PY -0.00004 -0.00121 0.00000 0.00000 0.00000 35 2PZ -0.00011 -0.00348 0.00000 0.00000 0.00000 36 3S 0.00021 0.00930 -0.00001 -0.00001 0.00001 37 3PX -0.00228 -0.01074 0.00021 0.00002 -0.00002 38 3PY -0.00095 -0.00487 0.00003 -0.00001 -0.00002 39 3PZ -0.00325 -0.01579 0.00008 -0.00002 0.00000 40 4XX 0.00001 -0.00029 0.00000 0.00000 0.00000 41 4YY -0.00001 -0.00045 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 43 4XY 0.00002 -0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00003 0.00006 0.00000 0.00000 0.00000 45 4YZ -0.00001 -0.00006 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 -0.00002 0.00000 -0.00001 48 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21973 27 2S 0.11203 0.14431 28 3PX 0.00000 0.00000 0.00010 29 3PY 0.00000 0.00000 0.00000 0.00041 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 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 -0.00009 -0.00140 0.00002 0.00000 0.00000 34 2PY -0.00011 -0.00242 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00313 -0.01595 0.00002 -0.00004 0.00000 37 3PX -0.00092 -0.00175 0.00024 0.00002 0.00000 38 3PY -0.00241 -0.00894 -0.00002 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 40 4XX 0.00010 0.00028 0.00001 0.00000 0.00000 41 4YY 0.00004 0.00079 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00004 0.00000 0.00000 0.00000 43 4XY 0.00011 0.00025 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 0.00000 0.00001 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 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 0.54834 34 2PY 0.00000 0.00000 0.00000 0.62515 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 0.14889 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.18826 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.31394 40 4XX -0.00055 0.00074 0.00000 0.00000 0.00000 41 4YY -0.00033 -0.00618 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 0.01331 0.07837 0.00000 47 2S 0.00065 -0.00918 0.00449 0.02572 0.00000 48 3PX -0.00006 0.00085 0.00062 0.00286 0.00000 49 3PY -0.00051 0.00642 0.00285 0.00298 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 0.16529 38 3PY 0.00000 0.00000 0.23049 39 3PZ 0.00000 0.00000 0.00000 0.46893 40 4XX -0.00255 0.00000 0.00000 0.00000 0.00146 41 4YY -0.01819 0.00000 0.00000 0.00000 0.00001 42 4ZZ -0.00616 0.00000 0.00000 0.00000 0.00001 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 0.00865 0.08877 0.00000 -0.00113 47 2S -0.05267 0.00474 0.04877 0.00000 -0.00134 48 3PX 0.00000 0.00150 0.00130 0.00000 -0.00003 49 3PY 0.00518 0.00103 0.00022 0.00000 -0.00014 50 3PZ 0.00000 0.00000 0.00000 0.00571 0.00000 41 42 43 44 45 41 4YY 0.00308 42 4ZZ 0.00002 0.00033 43 4XY 0.00000 0.00000 0.00138 44 4XZ 0.00000 0.00000 0.00000 0.00054 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00108 46 6 H 1S 0.00957 -0.00061 0.00019 0.00000 0.00000 47 2S 0.00617 -0.00033 0.00004 0.00000 0.00000 48 3PX 0.00026 -0.00001 0.00013 0.00000 0.00000 49 3PY 0.00013 -0.00007 0.00012 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00036 46 47 48 49 50 46 6 H 1S 0.21238 47 2S 0.07626 0.07675 48 3PX 0.00000 0.00000 0.00070 49 3PY 0.00000 0.00000 0.00000 0.00156 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 0.57837 4 2PY 0.74349 5 2PZ 0.73029 6 3S 0.53998 7 3PX 0.13942 8 3PY 0.33647 9 3PZ 0.30272 10 4XX 0.00349 11 4YY -0.00983 12 4ZZ -0.01118 13 4XY 0.01223 14 4XZ 0.01529 15 4YZ 0.00681 16 2 H 1S 0.53816 17 2S 0.36104 18 3PX 0.00215 19 3PY 0.00345 20 3PZ 0.00574 21 3 H 1S 0.53816 22 2S 0.36103 23 3PX 0.00215 24 3PY 0.00345 25 3PZ 0.00574 26 4 H 1S 0.53651 27 2S 0.33152 28 3PX 0.00197 29 3PY 0.00671 30 3PZ 0.00248 31 5 O 1S 1.99253 32 2S 0.89769 33 2PX 0.83026 34 2PY 0.92590 35 2PZ 1.16040 36 3S 0.97242 37 3PX 0.44060 38 3PY 0.54248 39 3PZ 0.76681 40 4XX 0.01042 41 4YY -0.00522 42 4ZZ -0.01267 43 4XY 0.00601 44 4XZ 0.00280 45 4YZ 0.00141 46 6 H 1S 0.50009 47 2S 0.15478 48 3PX 0.00902 49 3PY 0.01929 50 3PZ 0.01076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.700902 0.374562 0.374561 0.397023 0.260249 -0.033352 2 H 0.374562 0.668282 -0.052421 -0.037992 -0.036326 -0.005565 3 H 0.374561 -0.052421 0.668300 -0.038011 -0.036345 -0.005549 4 H 0.397023 -0.037992 -0.038011 0.588789 -0.037633 0.007020 5 O 0.260249 -0.036326 -0.036345 -0.037633 8.095340 0.286558 6 H -0.033352 -0.005565 -0.005549 0.007020 0.286558 0.444830 Mulliken charges: 1 1 C -0.073946 2 H 0.089460 3 H 0.089465 4 H 0.120805 5 O -0.531843 6 H 0.306058 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 0.517743 2 H -0.083688 3 H -0.083712 4 H -0.022656 5 O -0.565606 6 H 0.237919 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.327687 5 O -0.327687 Electronic spatial extent (au): = 84.0278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7342 Y= -1.4927 Z= -0.0001 Tot= 1.6635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.5584 YY= -12.0044 ZZ= -13.5513 XY= 2.1917 XZ= -0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1463 YY= 0.7003 ZZ= -0.8466 XY= 2.1917 XZ= -0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7290 YYY= -0.5076 ZZZ= 0.0005 XYY= -1.9361 XXY= -2.1224 XXZ= -0.0002 XZZ= -0.6733 YZZ= -0.4775 YYZ= -0.0009 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.8825 YYYY= -19.4432 ZZZZ= -19.1468 XXXY= 3.5482 XXXZ= -0.0004 YYYX= 2.7216 YYYZ= -0.0002 ZZZX= 0.0006 ZZZY= 0.0000 XXYY= -12.1615 XXZZ= -13.7624 YYZZ= -6.6046 XXYZ= -0.0003 YYXZ= -0.0011 ZZXY= -0.0508 N-N= 4.024589800832D+01 E-N=-3.516299463850D+02 KE= 1.147101434422D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.140325 29.030226 2 O -10.225045 15.885203 3 O -1.010577 2.525086 4 O -0.677995 1.564125 5 O -0.501236 1.613968 6 O -0.433268 1.143859 7 O -0.418910 1.489725 8 O -0.329421 1.932584 9 O -0.264926 2.170295 10 V 0.077060 1.164611 11 V 0.131037 1.208098 12 V 0.167016 1.015469 13 V 0.175273 1.000895 14 V 0.206193 1.745369 15 V 0.531647 2.418879 16 V 0.559581 1.685767 17 V 0.571610 1.695894 18 V 0.763833 2.367165 19 V 0.831872 2.467198 20 V 0.843364 2.769371 21 V 0.881155 2.685444 22 V 0.943096 2.514813 23 V 0.965095 3.363174 24 V 1.009984 2.371475 25 V 1.067352 2.781484 26 V 1.363430 2.406111 27 V 1.402440 2.460957 28 V 1.523719 2.580366 29 V 1.590413 2.566679 30 V 1.813909 2.847546 31 V 1.924123 2.992457 32 V 1.983924 3.582246 33 V 2.038991 2.838010 34 V 2.058935 3.175624 35 V 2.066565 3.099530 36 V 2.333210 3.543296 37 V 2.372729 3.294796 38 V 2.546256 3.502907 39 V 2.582042 3.817823 40 V 2.669138 3.631606 41 V 2.696567 3.703705 42 V 2.788080 4.281098 43 V 2.848388 3.869408 44 V 2.973426 4.144386 45 V 3.156372 4.852487 46 V 3.355704 5.598649 47 V 3.412085 5.040436 48 V 3.515787 5.991297 49 V 3.840184 9.183415 50 V 4.408512 9.873886 Total kinetic energy from orbitals= 1.147101434422D+02 Exact polarizability: 17.534 0.998 16.221 0.000 0.000 14.294 Approx polarizability: 21.650 0.742 20.870 0.001 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 Storage needed: 7784 in NPA, 10201 in NBO ( 805306128 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) 0.76573 -0.06211 6 C 1 px Ryd( 3p) 0.00277 0.55571 7 C 1 py Val( 2p) 1.22958 -0.08423 8 C 1 py Ryd( 3p) 0.00121 0.58302 9 C 1 pz Val( 2p) 1.21060 -0.07892 10 C 1 pz Ryd( 3p) 0.00012 0.60245 11 C 1 dxy Ryd( 3d) 0.00143 2.26356 12 C 1 dxz Ryd( 3d) 0.00181 2.19422 13 C 1 dyz Ryd( 3d) 0.00061 2.33963 14 C 1 dx2y2 Ryd( 3d) 0.00140 2.30242 15 C 1 dz2 Ryd( 3d) 0.00080 2.34215 16 H 2 S Val( 1S) 0.80974 0.06104 17 H 2 S Ryd( 2S) 0.00150 0.62869 18 H 2 px Ryd( 2p) 0.00010 2.35324 19 H 2 py Ryd( 2p) 0.00017 2.45974 20 H 2 pz Ryd( 2p) 0.00034 2.74921 21 H 3 S Val( 1S) 0.80974 0.06105 22 H 3 S Ryd( 2S) 0.00150 0.62870 23 H 3 px Ryd( 2p) 0.00010 2.35331 24 H 3 py Ryd( 2p) 0.00017 2.45909 25 H 3 pz Ryd( 2p) 0.00034 2.74983 26 H 4 S Val( 1S) 0.78375 0.08074 27 H 4 S Ryd( 2S) 0.00082 0.62533 28 H 4 px Ryd( 2p) 0.00009 2.37695 29 H 4 py Ryd( 2p) 0.00037 2.89834 30 H 4 pz Ryd( 2p) 0.00011 2.31032 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) 1.43957 -0.26620 36 O 5 px Ryd( 3p) 0.00223 1.04356 37 O 5 py Val( 2p) 1.64222 -0.27396 38 O 5 py Ryd( 3p) 0.00146 1.06075 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 2.31035 42 O 5 dxz Ryd( 3d) 0.00054 2.00732 43 O 5 dyz Ryd( 3d) 0.00147 1.94172 44 O 5 dx2y2 Ryd( 3d) 0.00130 2.61932 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) 0.00061 2.47341 49 H 6 py Ryd( 2p) 0.00111 2.96058 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 0.18814 0.00000 0.80974 0.00211 0.81186 H 4 0.21487 0.00000 0.78375 0.00139 0.78513 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( 0.81) H 4 1S( 0.78) 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 17.92143 0.07857 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 17.92143 ( 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 0.07857 ( 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 0.2501 0.0041 -0.4195 0.0069 -0.7065 0.0055 -0.0063 -0.0124 0.0159 -0.0046 0.0118 ( 39.88%) 0.6315* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0043 -0.0076 0.0094 0.0179 2. (1.99819) BD ( 1) C 1 - H 3 ( 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 0.2501 0.0041 -0.4186 0.0069 0.7070 -0.0055 -0.0063 0.0124 -0.0159 -0.0046 0.0118 ( 39.88%) 0.6315* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0043 -0.0076 0.0094 -0.0179 3. (1.99197) BD ( 1) C 1 - H 4 ( 61.01%) 0.7811* C 1 s( 25.72%)p 2.88( 74.22%)d 0.00( 0.06%) -0.0001 0.5072 0.0036 0.0000 0.3102 -0.0080 0.8036 -0.0104 -0.0005 0.0000 0.0147 0.0000 0.0000 -0.0169 -0.0099 ( 38.99%) 0.6244* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0020 -0.0086 -0.0200 0.0000 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 -0.8786 -0.0497 0.0443 0.0176 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0384 -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 0.8347 0.0054 -0.1069 0.0099 0.0000 0.0000 -0.0182 0.0000 0.0000 0.0152 -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 0.3917 0.0382 0.8022 0.0128 0.0000 0.0000 -0.0032 0.0000 0.0000 0.0223 0.0185 ( 26.08%) 0.5107* H 6 s( 99.81%)p 0.00( 0.19%) -0.9991 0.0031 -0.0181 -0.0394 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 -0.3848 0.0016 0.5851 -0.0091 0.0001 0.0000 0.0203 0.0000 0.0000 0.0116 0.0078 9. (1.96073) LP ( 2) O 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0155 0.0000 0.0153 -0.0274 0.0000 0.0000 10. (0.00213) RY*( 1) C 1 s( 14.41%)p 4.91( 70.73%)d 1.03( 14.85%) 0.0000 0.0234 0.3550 -0.1325 -0.0531 0.6473 0.0102 -0.5342 0.0000 0.0001 -0.3840 0.0002 0.0000 -0.0285 0.0173 11. (0.00167) RY*( 2) C 1 s( 0.00%)p 1.00( 2.15%)d45.60( 97.85%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0189 -0.1453 -0.0001 -0.9817 0.1219 -0.0001 -0.0001 12. (0.00108) RY*( 3) C 1 s( 0.81%)p22.01( 17.85%)d99.99( 81.34%) 0.0000 -0.0111 0.0795 0.0407 0.0272 -0.3142 0.0157 0.2808 0.0000 0.0002 -0.8812 0.0000 0.0001 0.1781 -0.0711 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( 97.86%)d 0.02( 2.14%) 15. (0.00000) RY*( 6) C 1 s( 74.58%)p 0.29( 21.30%)d 0.06( 4.12%) 16. (0.00000) RY*( 7) C 1 s( 95.17%)p 0.05( 4.77%)d 0.00( 0.06%) 17. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 18. (0.00000) RY*( 9) C 1 s( 0.08%)p21.39( 1.78%)d99.99( 98.14%) 19. (0.00000) RY*(10) C 1 s( 0.09%)p10.71( 0.96%)d99.99( 98.95%) 20. (0.00155) RY*( 1) H 2 s( 97.62%)p 0.02( 2.38%) -0.0034 0.9880 -0.1214 -0.0127 -0.0942 21. (0.00012) RY*( 2) H 2 s( 0.38%)p99.99( 99.62%) -0.0002 0.0616 0.1891 -0.8339 0.5148 22. (0.00006) RY*( 3) H 2 s( 1.99%)p49.13( 98.01%) 23. (0.00000) RY*( 4) H 2 s( 0.05%)p99.99( 99.95%) 24. (0.00155) RY*( 1) H 3 s( 97.62%)p 0.02( 2.38%) -0.0034 0.9880 -0.1213 -0.0125 0.0942 25. (0.00012) RY*( 2) H 3 s( 0.38%)p99.99( 99.62%) -0.0002 0.0617 0.1891 -0.8346 -0.5137 26. (0.00006) RY*( 3) H 3 s( 1.99%)p49.16( 98.01%) 27. (0.00001) RY*( 4) H 3 s( 0.05%)p99.99( 99.95%) 28. (0.00083) RY*( 1) H 4 s( 98.92%)p 0.01( 1.08%) 0.0002 0.9946 0.0049 0.1037 0.0000 29. (0.00011) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0002 -0.0006 -1.0000 30. (0.00005) RY*( 3) H 4 s( 0.52%)p99.99( 99.48%) 31. (0.00002) RY*( 4) H 4 s( 0.61%)p99.99( 99.39%) 32. (0.00168) RY*( 1) O 5 s( 0.00%)p 1.00( 94.83%)d 0.05( 5.17%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0103 0.9737 -0.0001 0.2212 -0.0528 0.0001 0.0001 33. (0.00116) RY*( 2) O 5 s( 4.84%)p16.06( 77.79%)d 3.58( 17.36%) 0.0000 0.0008 0.2192 0.0202 0.0074 0.1167 -0.0044 -0.8742 0.0000 -0.0002 -0.3931 0.0000 0.0002 0.0038 0.1382 34. (0.00004) RY*( 3) O 5 s( 15.50%)p 5.00( 77.56%)d 0.45( 6.94%) 35. (0.00000) RY*( 4) O 5 s( 98.70%)p 0.01( 1.29%)d 0.00( 0.01%) 36. (0.00001) RY*( 5) O 5 s( 79.00%)p 0.27( 21.00%)d 0.00( 0.00%) 37. (0.00000) RY*( 6) O 5 s( 0.51%)p30.82( 15.70%)d99.99( 83.79%) 38. (0.00000) RY*( 7) O 5 s( 0.00%)p 1.00( 4.93%)d19.28( 95.07%) 39. (0.00000) RY*( 8) O 5 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 40. (0.00000) RY*( 9) O 5 s( 0.71%)p 5.63( 4.01%)d99.99( 95.28%) 41. (0.00000) RY*(10) O 5 s( 0.70%)p 4.14( 2.92%)d99.99( 96.38%) 42. (0.00165) RY*( 1) H 6 s( 96.81%)p 0.03( 3.19%) 0.0106 0.9839 -0.0401 -0.1739 0.0002 43. (0.00107) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0000 0.0000 -1.0000 44. (0.00070) RY*( 3) H 6 s( 0.51%)p99.99( 99.49%) -0.0083 0.0706 -0.8078 0.5852 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 -0.2501 -0.0041 0.4195 -0.0069 0.7065 -0.0055 0.0063 0.0124 -0.0159 0.0046 -0.0118 ( 60.12%) -0.7754* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0043 0.0076 -0.0094 -0.0179 47. (0.02195) BD*( 1) C 1 - H 3 ( 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 -0.2501 -0.0041 0.4186 -0.0069 -0.7070 0.0055 0.0063 -0.0124 0.0159 0.0046 -0.0118 ( 60.12%) -0.7754* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0043 0.0076 -0.0094 0.0179 48. (0.01211) BD*( 1) C 1 - H 4 ( 38.99%) 0.6244* C 1 s( 25.72%)p 2.88( 74.22%)d 0.00( 0.06%) 0.0001 -0.5072 -0.0036 0.0000 -0.3102 0.0080 -0.8036 0.0104 0.0005 0.0000 -0.0147 0.0000 0.0000 0.0169 0.0099 ( 61.01%) -0.7811* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0020 0.0086 0.0200 0.0000 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 -0.8786 -0.0497 0.0443 0.0176 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0384 -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 0.8347 0.0054 -0.1069 0.0099 0.0000 0.0000 -0.0182 0.0000 0.0000 0.0152 -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 -0.3917 -0.0382 -0.8022 -0.0128 0.0000 0.0000 0.0032 0.0000 0.0000 -0.0223 -0.0185 ( 73.92%) -0.8598* H 6 s( 99.81%)p 0.00( 0.19%) 0.9991 -0.0031 0.0181 0.0394 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 2 144.1 305.7 145.3 301.6 2.7 -- -- -- 2. BD ( 1) C 1 - H 3 35.8 305.8 34.6 301.7 2.7 -- -- -- 3. BD ( 1) C 1 - H 4 90.0 67.4 90.0 69.1 1.8 -- -- -- 4. BD ( 1) C 1 - O 5 90.0 174.3 90.0 176.2 1.9 -- -- -- 5. BD ( 1) O 5 - H 6 90.0 246.5 90.0 242.2 4.3 -- -- -- 8. LP ( 1) O 5 -- -- 90.0 123.6 -- -- -- -- 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 / 32. RY*( 1) O 5 0.70 1.51 0.029 3. BD ( 1) C 1 - H 4 / 33. RY*( 2) O 5 0.71 1.76 0.032 3. BD ( 1) C 1 - H 4 / 50. BD*( 1) O 5 - H 6 2.67 0.97 0.046 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 / 48. BD*( 1) C 1 - H 4 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 1.25 1.03 0.032 8. LP ( 1) O 5 / 47. BD*( 1) C 1 - H 3 1.24 1.03 0.032 8. LP ( 1) O 5 / 48. BD*( 1) C 1 - H 4 1.53 1.05 0.036 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 / 47. BD*( 1) C 1 - H 3 6.41 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 -0.51007 32(v) 2. BD ( 1) C 1 - H 3 1.99819 -0.51005 32(v) 3. BD ( 1) C 1 - H 4 1.99197 -0.50625 50(v),33(v) 4. BD ( 1) C 1 - O 5 1.99880 -0.79579 5. BD ( 1) O 5 - H 6 1.99066 -0.69304 48(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),48(v),46(v),47(v) 44(v),42(v) 9. LP ( 2) O 5 1.96073 -0.28124 47(v),46(v),43(v),11(v) 10. RY*( 1) C 1 0.00213 0.93556 11. RY*( 2) C 1 0.00167 2.21835 12. RY*( 3) C 1 0.00108 1.98094 13. RY*( 4) C 1 0.00004 0.74074 14. RY*( 5) C 1 0.00000 0.63544 15. RY*( 6) C 1 0.00000 1.02938 16. RY*( 7) C 1 0.00000 4.08782 17. RY*( 8) C 1 0.00000 2.27653 18. RY*( 9) C 1 0.00000 2.21999 19. RY*( 10) C 1 0.00000 2.34096 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 2.28952 23. RY*( 4) H 2 0.00000 2.93489 24. RY*( 1) H 3 0.00155 0.65872 25. RY*( 2) H 3 0.00012 2.30118 26. RY*( 3) H 3 0.00006 2.28963 27. RY*( 4) H 3 0.00001 2.93483 28. RY*( 1) H 4 0.00083 0.62712 29. RY*( 2) H 4 0.00011 2.31032 30. RY*( 3) H 4 0.00005 2.38080 31. RY*( 4) H 4 0.00002 2.88715 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 3.71080 36. RY*( 5) O 5 0.00001 1.43643 37. RY*( 6) O 5 0.00000 2.11992 38. RY*( 7) O 5 0.00000 1.98380 39. RY*( 8) O 5 0.00000 1.93964 40. RY*( 9) O 5 0.00000 2.59102 41. RY*( 10) O 5 0.00000 2.20088 42. RY*( 1) H 6 0.00165 0.75632 43. RY*( 2) H 6 0.00107 2.29449 44. RY*( 3) H 6 0.00070 2.38610 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 0.02195 0.44582 48. BD*( 1) C 1 - H 4 0.01211 0.46592 49. BD*( 1) C 1 - O 5 0.00069 0.30257 50. BD*( 1) O 5 - H 6 0.00618 0.46844 ------------------------------- Total Lewis 17.92143 ( 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0013 0.0011 0.0013 0.5642 8.4313 9.6497 Low frequencies --- 338.2155 1061.7121 1094.7370 Diagonal vibrational polarizability: 3.5029909 0.2541874 29.5814828 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 -- 338.2127 1061.7121 1094.7370 Red. masses -- 1.0693 1.9218 1.8655 Frc consts -- 0.0721 1.2763 1.3173 IR Inten -- 124.5878 118.6326 4.1938 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.18 0.05 0.00 0.20 -0.09 0.00 2 1 -0.06 -0.22 0.10 -0.15 -0.21 0.03 0.43 0.17 -0.04 3 1 0.06 0.22 0.10 -0.15 -0.21 -0.03 0.42 0.17 0.04 4 1 0.00 0.00 -0.30 0.64 -0.15 0.00 -0.37 0.14 0.00 5 8 0.00 0.00 0.06 -0.19 0.02 0.00 -0.15 0.03 0.00 6 1 0.00 0.00 -0.88 0.52 -0.31 0.00 -0.56 0.20 0.00 4 5 6 A A A Frequencies -- 1179.0208 1385.3954 1499.6883 Red. masses -- 1.2714 1.2843 1.1333 Frc consts -- 1.0413 1.4523 1.5017 IR Inten -- 0.5671 27.6033 6.9446 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.03 0.12 0.00 -0.10 -0.02 0.00 2 1 -0.64 0.11 -0.19 -0.14 -0.19 0.11 0.43 0.27 0.04 3 1 0.64 -0.11 -0.19 -0.14 -0.19 -0.11 0.43 0.27 -0.04 4 1 0.00 0.00 -0.27 0.42 -0.04 0.00 0.61 -0.30 0.00 5 8 0.00 0.00 -0.06 0.01 -0.08 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 -0.76 0.27 0.00 -0.02 0.00 0.00 7 8 9 A A A Frequencies -- 1508.6270 1526.6035 2988.3968 Red. masses -- 1.0486 1.0536 1.0377 Frc consts -- 1.4062 1.4467 5.4600 IR Inten -- 1.5032 4.2566 63.9569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.04 0.04 0.00 0.04 -0.03 0.00 2 1 0.31 0.37 -0.06 0.35 -0.43 0.41 -0.22 0.32 0.56 3 1 -0.31 -0.37 -0.06 0.35 -0.43 -0.41 -0.22 0.32 -0.56 4 1 0.00 0.00 -0.73 -0.19 0.08 0.00 -0.10 -0.24 0.00 5 8 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.11 -0.03 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 3033.9912 3122.0246 3825.0480 Red. masses -- 1.1051 1.0962 1.0665 Frc consts -- 5.9937 6.2954 9.1937 IR Inten -- 82.7285 34.2205 13.2215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.02 -0.09 0.00 0.00 0.00 0.00 2 1 0.22 -0.35 -0.57 -0.05 0.06 0.14 0.00 0.00 0.00 3 1 -0.22 0.35 -0.57 -0.05 0.06 -0.14 0.00 0.00 0.00 4 1 0.00 0.00 0.03 0.36 0.90 0.00 0.00 -0.01 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 0.00 6 1 0.00 0.00 0.00 0.00 -0.02 0.00 -0.41 -0.91 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 -- 14.13095 72.83532 75.51643 X 0.99896 0.04559 0.00000 Y -0.04559 0.99896 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.12937 1.18917 1.14695 Rotational constants (GHZ): 127.71551 24.77838 23.89866 Zero-point vibrational energy 134959.4 (Joules/Mol) 32.25608 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 486.61 1527.56 1575.08 1696.35 1993.27 (Kelvin) 2157.71 2170.58 2196.44 4299.63 4365.23 4491.89 5503.38 Zero-point correction= 0.051403 (Hartree/Particle) Thermal correction to Energy= 0.054705 Thermal correction to Enthalpy= 0.055649 Thermal correction to Gibbs Free Energy= 0.028676 Sum of electronic and zero-point Energies= -115.672561 Sum of electronic and thermal Energies= -115.669259 Sum of electronic and thermal Enthalpies= -115.668315 Sum of electronic and thermal Free Energies= -115.695289 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.328 8.706 56.771 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.324 Rotational 0.889 2.981 18.992 Vibrational 32.550 2.745 1.455 Vibration 1 0.719 1.599 1.221 Q Log10(Q) Ln(Q) Total Bot 0.645926D-13 -13.189817 -30.370676 Total V=0 0.284463D+11 10.454026 24.071286 Vib (Bot) 0.287306D-23 -23.541655 -54.206663 Vib (Bot) 1 0.549638D+00 -0.259924 -0.598496 Vib (V=0) 0.126529D+01 0.102189 0.235299 Vib (V=0) 1 0.124304D+01 0.094483 0.217556 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.712383D+07 6.852714 15.778956 Rotational 0.315590D+04 3.499124 8.057030 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030520 0.000012135 -0.000001440 2 1 -0.000018435 0.000010457 0.000002510 3 1 -0.000018517 0.000011738 -0.000000804 4 1 -0.000018296 -0.000022265 -0.000001184 5 8 -0.000003521 0.000005213 0.000004426 6 1 0.000028248 -0.000017278 -0.000003507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030520 RMS 0.000014940 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037766 RMS 0.000019883 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 0.32249 R2 0.00451 0.32248 R3 0.00329 0.00330 0.34347 R4 0.01820 0.01821 0.01226 0.35949 R5 -0.00014 -0.00014 -0.00186 -0.00361 0.52546 A1 0.00843 0.00843 -0.00479 -0.02845 0.00123 A2 0.00795 -0.00573 0.00629 -0.02792 -0.00048 A3 -0.00187 -0.00434 -0.00445 0.02538 -0.00394 A4 -0.00573 0.00795 0.00629 -0.02792 -0.00048 A5 -0.00434 -0.00187 -0.00445 0.02539 -0.00393 A6 -0.00434 -0.00434 0.00231 0.02948 0.00790 A7 0.00004 0.00004 0.00309 0.05217 0.01617 D1 -0.00036 0.00678 -0.00665 0.00074 -0.00224 D2 -0.00678 0.00035 0.00666 -0.00074 0.00224 D3 0.00553 -0.00554 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.07518 A2 0.00478 0.07274 A3 -0.04126 -0.03591 0.13727 A4 0.00478 0.00400 -0.00109 0.07274 A5 -0.04126 -0.00109 -0.03425 -0.03591 0.13728 A6 -0.00047 -0.03931 -0.03005 -0.03932 -0.03005 A7 0.00158 -0.00541 -0.00588 -0.00541 -0.00587 D1 0.01811 -0.02217 0.00367 -0.00020 0.02130 D2 -0.01811 0.00019 -0.02130 0.02217 -0.00367 D3 0.00000 0.02121 0.01903 -0.02121 -0.01903 A6 A7 D1 D2 D3 A6 0.13855 A7 0.02101 0.18505 D1 -0.02365 -0.00350 0.02905 D2 0.02366 0.00351 -0.01451 0.02906 D3 0.00001 0.00000 -0.01127 -0.01126 0.02569 ITU= 0 Eigenvalues --- 0.00323 0.09061 0.09075 0.13277 0.15808 Eigenvalues --- 0.18518 0.20198 0.31932 0.32339 0.34244 Eigenvalues --- 0.40163 0.52662 Angle between quadratic step and forces= 68.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023991 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 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 2.07975 0.00000 0.00000 -0.00001 -0.00001 2.07974 R3 2.06550 0.00002 0.00000 0.00003 0.00003 2.06554 R4 2.67983 -0.00002 0.00000 0.00002 0.00002 2.67986 R5 1.82397 -0.00003 0.00000 -0.00004 -0.00004 1.82393 A1 1.88946 0.00001 0.00000 0.00005 0.00005 1.88952 A2 1.88320 0.00003 0.00000 0.00019 0.00019 1.88339 A3 1.96922 -0.00002 0.00000 -0.00015 -0.00015 1.96907 A4 1.88321 0.00003 0.00000 0.00018 0.00018 1.88339 A5 1.96921 -0.00002 0.00000 -0.00014 -0.00014 1.96907 A6 1.86583 -0.00002 0.00000 -0.00011 -0.00011 1.86571 A7 1.88037 -0.00004 0.00000 -0.00020 -0.00020 1.88018 D1 1.07356 0.00000 0.00000 0.00055 0.00055 1.07411 D2 -1.07482 0.00001 0.00000 0.00070 0.00070 -1.07412 D3 3.14096 0.00000 0.00000 0.00063 0.00063 3.14159 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000497 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-1.610243D-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) 1.1006 -DE/DX = 0.0 ! ! R3 R(1,4) 1.093 -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) 108.2583 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.8992 -DE/DX = 0.0 ! ! A3 A(2,1,5) 112.8281 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8997 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.8274 -DE/DX = 0.0 ! ! A6 A(4,1,5) 106.9041 -DE/DX = 0.0 ! ! A7 A(1,5,6) 107.7375 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 61.5104 -DE/DX = 0.0 ! ! D2 D(3,1,5,6) -61.5824 -DE/DX = 0.0 ! ! D3 D(4,1,5,6) 179.9638 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-125|Freq|RB3LYP|6-31G(d,p)|C1H4O1|AHL3617|2 3-Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||ch3oh optimisation||0,1|C,-0.3620583678,1.1810768094,0 .0001011082|H,0.0513026356,1.6760919581,0.8918999686|H,0.0508806928,1. 6763702173,-0.8917442719|H,-0.0148241392,0.1446823201,-0.0001356119|O, -1.7795992459,1.1410149351,0.0004221646|H,-2.0995075655,2.05166086,0.0 012141447||Version=EM64W-G09RevD.01|State=1-A|HF=-115.7239644|RMSD=4.2 10e-010|RMSF=1.494e-005|ZeroPoint=0.0514033|Thermal=0.054705|Dipole=0. 3301862,0.5650849,0.0004089|DipoleDeriv=0.8469989,0.0121899,-0.0002142 ,-0.0075422,0.2873814,-0.0000712,-0.0001509,-0.0000721,0.4188488,-0.09 32117,-0.0243092,-0.0695246,-0.0652419,-0.010605,-0.096902,-0.094695,- 0.0925522,-0.1472476,-0.0931543,-0.0243061,0.0695258,-0.0652297,-0.010 7016,0.0969874,0.0946671,0.0926141,-0.1472802,-0.0007004,0.0481941,0.0 000336,0.0753048,-0.1308555,-0.0000439,0.0000293,-0.000019,0.0635872,- 0.9181832,-0.0189974,0.0001522,0.0241804,-0.2279927,0.0002341,0.000096 ,0.0001869,-0.5506424,0.2582506,0.0072288,0.0000271,0.0385286,0.092773 4,-0.0002044,0.0000535,-0.0001577,0.3627342|Polar=17.3846484,-1.081271 8,16.3705972,-0.0020076,0.0020188,14.2940299|PG=C01 [X(C1H4O1)]|NImag= 0||0.48398618,-0.01473372,0.60462356,0.00000906,0.00003394,0.55656843, -0.07511140,-0.03271953,-0.06194945,0.09413111,-0.03548783,-0.10549806 ,-0.09136704,0.04331796,0.10473459,-0.06370432,-0.09239279,-0.22065882 ,0.07601187,0.10207602,0.23256460,-0.07504358,-0.03269355,0.06186890,0 .00673667,0.00494605,-0.00710706,0.09405740,-0.03545742,-0.10555527,0. 09141521,0.00493760,0.00782966,-0.01356255,0.04329008,0.10479787,0.063 61796,0.09243811,-0.22065573,0.00709411,0.01356868,-0.02210900,-0.0759 2949,-0.10213179,0.23256759,-0.06707621,0.06299735,0.00001106,0.005105 11,-0.00962758,0.00114770,0.00510150,-0.00961243,-0.00115209,0.0888632 0,0.07529491,-0.29896406,-0.00005541,0.00277569,-0.01258574,0.00080159 ,0.00277745,-0.01259585,-0.00080633,-0.08321629,0.31628938,0.00001397, -0.00005048,-0.05203108,0.00767436,-0.02691929,0.00096799,-0.00767419, 0.02692114,0.00097941,-0.00002518,0.00005978,0.04763450,-0.24436136,-0 .02855582,0.00002191,-0.03250048,-0.00323116,-0.00557439,-0.03248667,- 0.00323954,0.00559767,-0.02406354,0.00399041,0.00000856,0.41915141,0.0 2089500,-0.09417278,-0.00003092,-0.01672873,0.00474259,0.00294189,-0.0 1673804,0.00474871,-0.00293490,0.03878037,0.00518862,-0.00001168,-0.13 577998,0.55158711,0.00007012,-0.00002173,-0.06216562,-0.02869822,0.001 12346,0.00887816,0.02870921,-0.00112502,0.00886556,0.00002181,-0.00000 329,0.00189599,-0.00021011,0.00043782,0.04597277,-0.02239364,0.0457052 7,0.00003851,0.00163899,0.00008256,-0.00077381,0.00163467,0.00008170,0 .00077184,-0.00793006,-0.00162217,0.00000247,-0.08573937,0.10957138,0. 00010718,0.11278941,-0.01051094,-0.00043339,0.00000422,-0.00158298,0.0 0077696,0.00013583,-0.00158200,0.00077488,-0.00013376,0.00067859,0.002 66766,0.00000053,0.16681608,-0.47209425,-0.00041123,-0.15381874,0.4683 0813,-0.00000679,-0.00000704,-0.00105716,-0.00013268,0.00151817,0.0003 5706,0.00013262,-0.00151699,0.00035217,-0.00000332,0.00000366,0.000553 19,0.00015636,-0.00040221,-0.00344687,-0.00014619,0.00040441,0.0032416 1||-0.00003052,-0.00001214,0.00000144,0.00001844,-0.00001046,-0.000002 51,0.00001852,-0.00001174,0.00000080,0.00001830,0.00002226,0.00000118, 0.00000352,-0.00000521,-0.00000443,-0.00002825,0.00001728,0.00000351|| |@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 13:09:37 2018.