Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4392. 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 03-Mar-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ams1015\Molecular Modeling Lab\1st Year Lab - Molecula r Modeling 2\ASMITH_CH3OH_Optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.38763 3.44297 0.87365 H -0.03096 3.94737 1.7473 H -0.03096 3.94737 0. H -1.45763 3.44298 0.87365 O 0.08902 2.09475 0.87365 H -0.22933 1.64231 1.65822 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) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 59.8889 estimate D2E/DX2 ! ! D2 D(3,1,5,6) 179.8889 estimate D2E/DX2 ! ! D3 D(4,1,5,6) -60.1111 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 -0.387633 3.442970 0.873652 2 1 0 -0.030960 3.947368 1.747303 3 1 0 -0.030960 3.947368 0.000000 4 1 0 -1.457633 3.442983 0.873652 5 8 0 0.089018 2.094747 0.873652 6 1 0 -0.229327 1.642308 1.658225 --------------------------------------------------------------------- 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 1.747303 1.747303 0.000000 5 O 1.430000 2.051796 2.051796 2.051796 0.000000 6 H 1.970533 2.315294 2.846465 2.316619 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 0.674962 -0.019119 0.000000 2 1 0 0.977787 -0.559158 -0.872671 3 1 0 1.133309 0.947738 -0.001957 4 1 0 0.978136 -0.555787 0.874628 5 8 0 -0.747482 0.127687 0.000000 6 1 0 -1.159146 -0.739569 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 132.1395075 24.7235167 23.8511696 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 40.4269943534 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=1711716. 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) = -115.721364221 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 0.77258 0.84988 Alpha virt. eigenvalues -- 0.85234 0.90348 0.94616 0.95971 1.01879 Alpha virt. eigenvalues -- 1.07945 1.35705 1.39678 1.54380 1.60333 Alpha virt. eigenvalues -- 1.80698 1.97024 1.98224 2.04133 2.07383 Alpha virt. eigenvalues -- 2.08412 2.33795 2.40451 2.53743 2.58752 Alpha virt. eigenvalues -- 2.69593 2.74127 2.80258 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 0.22341 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 0.09767 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 0.00012 -0.00020 0.02757 0.14807 0.03097 22 2S 0.00024 0.00271 0.00894 0.05050 0.01704 23 3PX 0.00005 0.00005 -0.00324 -0.00427 -0.00428 24 3PY 0.00003 0.00008 -0.00363 -0.01207 0.00174 25 3PZ 0.00000 0.00000 0.00001 0.00002 0.00001 26 4 H 1S 0.00000 -0.00017 0.02933 0.13947 -0.11817 27 2S -0.00004 0.00278 0.00342 0.04343 -0.07571 28 3PX 0.00005 0.00004 -0.00227 -0.00251 -0.00112 29 3PY -0.00001 -0.00004 0.00251 0.00640 0.00035 30 3PZ 0.00006 0.00005 -0.00362 -0.01034 0.00567 31 5 O 1S 0.99282 -0.00011 -0.20324 0.06132 -0.04071 32 2S 0.02609 -0.00019 0.44780 -0.14041 0.09438 33 2PX 0.00039 -0.00010 0.05685 0.17575 0.28949 34 2PY -0.00105 0.00002 -0.09528 0.08704 0.31405 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 0.07927 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 0.01996 -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 0.32477 -0.24525 0.00000 0.07382 5 2PZ 0.42861 -0.00010 0.00001 -0.17477 0.00018 6 3S 0.00004 -0.01339 -0.03450 0.00000 -0.64818 7 3PX 0.00004 0.11308 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 0.49820 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 -0.00041 0.25402 -0.15184 0.00031 0.00083 22 2S -0.00030 0.19559 -0.16657 0.00044 0.26071 23 3PX 0.00001 -0.00164 0.00369 0.00000 -0.00791 24 3PY 0.00002 -0.00657 0.00189 -0.00002 0.00551 25 3PZ 0.00821 0.00002 -0.00001 -0.00488 0.00000 26 4 H 1S 0.21016 -0.05194 0.10881 -0.14070 0.01317 27 2S 0.17518 -0.03635 0.13328 -0.18125 0.49651 28 3PX -0.00402 0.00493 0.00140 -0.00124 -0.00639 29 3PY 0.00580 0.00438 -0.00317 -0.00296 -0.00296 30 3PZ -0.00205 0.00243 -0.00518 0.00098 0.00313 31 5 O 1S 0.00000 -0.02434 -0.06721 0.00000 0.09247 32 2S 0.00000 0.04443 0.12908 0.00000 -0.11725 33 2PX -0.00010 -0.31801 -0.23119 0.00000 -0.00119 34 2PY -0.00004 0.08937 0.43762 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 -1.13039 37 3PX -0.00005 -0.17683 -0.16355 0.00000 -0.00480 38 3PY -0.00001 0.05959 0.29443 0.00002 0.43222 39 3PZ 0.14916 -0.00003 0.00000 0.46617 -0.00012 40 4XX 0.00000 -0.00832 -0.00940 0.00000 0.03762 41 4YY 0.00000 -0.00331 -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 0.15130 5 2PZ 0.00009 -0.00274 -0.44040 -0.00085 -0.00018 6 3S 2.53039 0.31719 -0.00062 -0.57273 -0.42535 7 3PX 0.15337 -0.53141 0.00105 1.18175 1.46384 8 3PY 0.07860 -1.28555 0.00902 -0.54116 -0.26876 9 3PZ 0.00034 -0.00842 -1.37065 -0.00239 0.00039 10 4XX -0.01761 -0.01022 0.00001 0.02795 -0.04932 11 4YY -0.00829 0.01863 -0.00018 -0.00942 0.03104 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 -0.11591 17 2S -1.06208 -0.90461 -1.59333 -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 -0.02805 0.10273 -0.00078 -0.01823 -0.04605 22 2S -1.25436 1.77074 -0.01539 0.35408 -0.06303 23 3PX -0.00405 -0.00048 -0.00003 0.01090 -0.00906 24 3PY -0.00338 0.00508 -0.00005 -0.00594 0.01155 25 3PZ 0.00001 -0.00012 -0.01360 -0.00002 -0.00002 26 4 H 1S -0.01137 -0.03241 0.06738 -0.06897 -0.11595 27 2S -1.06318 -0.87891 1.60927 -0.40335 -0.10465 28 3PX -0.00227 -0.00556 0.00074 0.01214 -0.01351 29 3PY 0.00186 -0.00825 -0.00783 -0.00308 -0.00859 30 3PZ -0.00358 -0.00555 -0.00066 -0.00707 0.00993 31 5 O 1S 0.05194 0.01632 0.00003 -0.03893 0.00749 32 2S -0.03882 -0.01689 -0.00011 0.05855 -0.18075 33 2PX -0.08207 -0.12761 0.00013 0.38734 -0.27445 34 2PY 0.11099 0.05772 -0.00049 0.15190 0.07813 35 2PZ -0.00003 0.00048 0.08465 0.00013 -0.00004 36 3S -0.73064 -0.26711 -0.00001 0.49192 0.83387 37 3PX -0.21740 -0.23975 0.00001 0.82115 0.24758 38 3PY 0.18232 0.16989 -0.00132 0.30568 -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 -0.08948 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 -0.00929 -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 -0.05110 47 2S 0.49340 -0.14474 0.00025 0.96820 0.23027 48 3PX -0.00931 0.00508 -0.00007 0.00805 -0.03973 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 0.77258 0.84988 0.85234 1 1 C 1S -0.00232 0.00001 0.00732 0.00017 -0.03574 2 2S 0.03319 -0.00007 -0.00718 0.00032 -0.01598 3 2PX -0.17400 0.00020 -0.00291 -0.00042 0.08669 4 2PY -0.69411 -0.00005 0.39930 -0.00379 0.58601 5 2PZ 0.00004 -0.70643 -0.00047 -0.75949 -0.00436 6 3S -0.05119 0.00002 -0.17299 -0.00223 0.32720 7 3PX 0.39650 -0.00045 -0.13125 0.00040 -0.06901 8 3PY 1.68561 0.00017 -0.90710 0.00803 -1.28304 9 3PZ -0.00018 1.76291 0.00075 1.51059 0.00868 10 4XX 0.00607 -0.00001 -0.09068 -0.00009 0.01752 11 4YY -0.06564 0.00041 0.00323 -0.00005 -0.14296 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-0.00250 -0.01147 0.00024 0.00003 -0.00002 38 3PY -0.00114 -0.00550 0.00004 -0.00001 -0.00003 39 3PZ -0.00366 -0.01564 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 31 32 33 34 35 31 5 O 1S 2.07506 32 2S -0.04081 0.49693 33 2PX 0.00000 0.00000 0.54502 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 0.07724 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 0.16581 38 3PY 0.00000 0.00000 0.23655 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 0.00145 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 0.69728 3 2PX 0.57387 4 2PY 0.75524 5 2PZ 0.75018 6 3S 0.52776 7 3PX 0.14501 8 3PY 0.32453 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 0.54413 22 2S 0.32029 23 3PX 0.00235 24 3PY 0.00674 25 3PZ 0.00270 26 4 H 1S 0.54921 27 2S 0.34315 28 3PX 0.00207 29 3PY 0.00379 30 3PZ 0.00605 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 0.54912 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 4.682901 0.382888 0.400409 0.382888 0.253312 -0.030546 2 H 0.382888 0.653788 -0.038663 -0.049506 -0.038663 -0.005550 3 H 0.400409 -0.038663 0.580178 -0.038725 -0.033413 0.006428 4 H 0.382888 -0.049506 -0.038725 0.653832 -0.038728 -0.005497 5 O 0.253312 -0.038663 -0.033413 -0.038728 8.117457 0.287682 6 H -0.030546 -0.005550 0.006428 -0.005497 0.287682 0.443214 Mulliken charges: 1 1 C -0.071852 2 H 0.095706 3 H 0.123786 4 H 0.095736 5 O -0.547646 6 H 0.304269 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.243377 5 O -0.243377 Electronic spatial extent (au): = 83.3290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8063 Y= -1.5103 Z= -0.0003 Tot= 1.7121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3717 YY= -11.9754 ZZ= -13.4278 XY= 2.2797 XZ= -0.0005 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2199 YY= 0.6162 ZZ= -0.8361 XY= 2.2797 XZ= -0.0005 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6171 YYY= -0.5415 ZZZ= 0.0018 XYY= -1.7234 XXY= -2.0667 XXZ= -0.0008 XZZ= -0.5956 YZZ= -0.5110 YYZ= -0.0026 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -58.9015 YYYY= -18.9856 ZZZZ= -18.3894 XXXY= 3.9165 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= 4.042699435342D+01 E-N=-3.521074840799D+02 KE= 1.148157423743D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.133234 29.030186 2 O -10.217414 15.883103 3 O -1.003478 2.515704 4 O -0.684613 1.572612 5 O -0.497462 1.625314 6 O -0.439153 1.131615 7 O -0.424850 1.408066 8 O -0.324714 2.028907 9 O -0.260795 2.212363 10 V 0.077979 1.172012 11 V 0.137228 1.181553 12 V 0.178004 1.002472 13 V 0.180612 0.947617 14 V 0.200504 1.733382 15 V 0.530397 2.424713 16 V 0.554831 1.638256 17 V 0.560568 1.640672 18 V 0.772585 2.387345 19 V 0.849880 2.541160 20 V 0.852335 2.765767 21 V 0.903480 2.690340 22 V 0.946165 2.591821 23 V 0.959707 3.357687 24 V 1.018794 2.445759 25 V 1.079452 2.723508 26 V 1.357048 2.406879 27 V 1.396777 2.455146 28 V 1.543804 2.573287 29 V 1.603332 2.572224 30 V 1.806981 2.834233 31 V 1.970238 2.997445 32 V 1.982239 3.627147 33 V 2.041335 2.850141 34 V 2.073832 3.189067 35 V 2.084120 3.171265 36 V 2.337953 3.523469 37 V 2.404515 3.387090 38 V 2.537430 3.493508 39 V 2.587521 3.818698 40 V 2.695925 3.663116 41 V 2.741270 3.791728 42 V 2.802584 4.228921 43 V 2.902067 3.932735 44 V 2.988782 4.134663 45 V 3.243371 4.970634 46 V 3.386157 5.850346 47 V 3.460692 5.204544 48 V 3.544248 5.919032 49 V 3.836666 9.176619 50 V 4.413564 9.901790 Total kinetic energy from orbitals= 1.148157423743D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 7784 in NPA, 10201 in NBO ( 268435216 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.10454 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 2.51487 20 H 2 pz Ryd( 2p) 0.00033 2.80505 21 H 3 S Val( 1S) 0.78635 0.09460 22 H 3 S Ryd( 2S) 0.00074 0.61254 23 H 3 px Ryd( 2p) 0.00010 2.41938 24 H 3 py Ryd( 2p) 0.00035 2.91103 25 H 3 pz Ryd( 2p) 0.00011 2.32696 26 H 4 S Val( 1S) 0.80993 0.08243 27 H 4 S Ryd( 2S) 0.00140 0.61730 28 H 4 px Ryd( 2p) 0.00010 2.34119 29 H 4 py Ryd( 2p) 0.00017 2.51266 30 H 4 pz Ryd( 2p) 0.00033 2.80721 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 1.55946 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 1.05821 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 2.34704 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 2.59396 45 O 5 dz2 Ryd( 3d) 0.00118 2.20848 46 H 6 S Val( 1S) 0.52319 0.15702 47 H 6 S Ryd( 2S) 0.00157 0.62386 48 H 6 px Ryd( 2p) 0.00059 2.49531 49 H 6 py Ryd( 2p) 0.00111 2.95698 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 0.21234 0.00000 0.78635 0.00131 0.78766 H 4 0.18805 0.00000 0.80993 0.00201 0.81195 O 5 -0.75675 1.99986 6.74392 0.01298 8.75675 H 6 0.47246 0.00000 0.52319 0.00435 0.52754 ======================================================================= * Total * 0.00000 3.99931 13.96711 0.03358 18.00000 Natural Population -------------------------------------------------------- Core 3.99931 ( 99.9828% of 4) Valence 13.96711 ( 99.7651% of 14) Natural Minimal Basis 17.96642 ( 99.8135% of 18) Natural Rydberg Basis 0.03358 ( 0.1865% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.20)3d( 0.01) H 2 1S( 0.81) H 3 1S( 0.79) H 4 1S( 0.81) O 5 [core]2S( 1.69)2p( 5.05)3p( 0.01)3d( 0.01) H 6 1S( 0.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.93359 0.06641 2 5 0 2 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99931 ( 99.983% of 4) Valence Lewis 13.93428 ( 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. (1.99290) BD ( 1) C 1 - H 3 ( 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 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0017 -0.0095 -0.0194 0.0000 3. (1.99829) BD ( 1) C 1 - H 4 ( 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 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0034 -0.0058 0.0101 -0.0180 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%)d74.59( 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 -0.8003 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. (0.00075) RY*( 1) H 3 s( 99.00%)p 0.01( 1.00%) 0.0004 0.9950 0.0401 0.0914 0.0003 25. (0.00011) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.0008 -0.0020 -1.0000 26. (0.00004) RY*( 3) H 3 s( 0.15%)p99.99( 99.85%) 27. (0.00002) RY*( 4) H 3 s( 0.90%)p99.99( 99.10%) 28. (0.00146) RY*( 1) H 4 s( 96.41%)p 0.04( 3.59%) -0.0024 0.9819 -0.1620 -0.0087 0.0979 29. (0.00011) RY*( 2) H 4 s( 0.45%)p99.99( 99.55%) -0.0006 0.0670 0.1304 -0.8346 -0.5310 30. (0.00007) RY*( 3) H 4 s( 3.12%)p31.00( 96.88%) 31. (0.00000) RY*( 4) H 4 s( 0.06%)p99.99( 99.94%) 32. (0.00158) RY*( 1) O 5 s( 0.00%)p 1.00( 93.61%)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 -0.0084 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 4.79( 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( 2.14%)p45.63( 97.86%) -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. (0.01121) BD*( 1) C 1 - H 3 ( 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 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0017 0.0095 0.0194 0.0000 48. (0.01724) BD*( 1) C 1 - H 4 ( 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 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0034 0.0058 -0.0101 0.0180 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 ======================================================================================== 2. BD ( 1) C 1 - H 3 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 / 33. RY*( 2) O 5 0.65 1.76 0.030 2. BD ( 1) C 1 - H 3 / 50. BD*( 1) O 5 - H 6 2.38 1.00 0.044 3. BD ( 1) C 1 - H 4 / 32. RY*( 1) O 5 0.66 1.53 0.028 5. BD ( 1) O 5 - H 6 / 12. RY*( 3) C 1 1.06 2.47 0.046 5. BD ( 1) O 5 - H 6 / 47. BD*( 1) C 1 - H 3 2.52 1.20 0.049 6. CR ( 1) C 1 / 49. BD*( 1) C 1 - O 5 1.12 10.40 0.097 7. CR ( 1) O 5 / 10. RY*( 1) C 1 0.81 20.12 0.114 7. CR ( 1) O 5 / 13. RY*( 4) C 1 0.58 19.70 0.095 8. LP ( 1) O 5 / 10. RY*( 1) C 1 1.69 1.74 0.048 8. LP ( 1) O 5 / 42. RY*( 1) H 6 0.76 1.37 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 1.40 1.08 0.035 8. LP ( 1) O 5 / 48. BD*( 1) C 1 - H 4 0.92 1.07 0.028 9. LP ( 2) O 5 / 11. RY*( 2) C 1 1.26 2.47 0.050 9. LP ( 2) O 5 / 43. RY*( 2) H 6 1.92 2.58 0.063 9. LP ( 2) O 5 / 46. BD*( 1) C 1 - H 2 5.23 0.77 0.057 9. LP ( 2) O 5 / 48. BD*( 1) C 1 - H 4 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 1.99290 -0.52003 50(v),33(v) 3. BD ( 1) C 1 - H 4 1.99829 -0.51964 32(v) 4. BD ( 1) C 1 - O 5 1.99876 -0.77700 5. BD ( 1) O 5 - H 6 1.99158 -0.69822 47(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),47(v),46(v),48(v) 42(v),44(v) 9. LP ( 2) O 5 1.96879 -0.27679 48(v),46(v),43(v),11(v) 10. RY*( 1) C 1 0.00175 1.16228 11. RY*( 2) C 1 0.00157 2.19583 12. RY*( 3) C 1 0.00097 1.77332 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 2.39099 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 0.00075 0.61131 25. RY*( 2) H 3 0.00011 2.32696 26. RY*( 3) H 3 0.00004 2.36893 27. RY*( 4) H 3 0.00002 2.95686 28. RY*( 1) H 4 0.00146 0.66838 29. RY*( 2) H 4 0.00011 2.32158 30. RY*( 3) H 4 0.00007 2.30922 31. RY*( 4) H 4 0.00000 2.97253 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 2.16790 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 2.57182 41. RY*( 10) O 5 0.00000 2.19495 42. RY*( 1) H 6 0.00163 0.78943 43. RY*( 2) H 6 0.00108 2.30218 44. RY*( 3) H 6 0.00067 2.35368 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 0.01121 0.50129 48. BD*( 1) C 1 - H 4 0.01724 0.49297 49. BD*( 1) C 1 - O 5 0.00069 0.29577 50. BD*( 1) O 5 - H 6 0.00542 0.48472 ------------------------------- 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 0.004069587 -0.029049386 0.010144228 2 1 0.004732733 0.015030044 0.014001822 3 1 0.006846479 0.003641345 -0.013283137 4 1 -0.020100404 0.006247714 -0.001195912 5 8 0.007811826 0.002290689 -0.014097676 6 1 -0.003360221 0.001839594 0.004430674 ------------------------------------------------------------------- Cartesian Forces: Max 0.029049386 RMS 0.011518280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020100557 RMS 0.009849276 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=-5.41698320D-03 EMin= 1.29493789D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04335738 RMS(Int)= 0.00161749 Iteration 2 RMS(Cart)= 0.00101428 RMS(Int)= 0.00123814 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00123814 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123814 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 0.01484 0.00000 0.03930 0.03930 2.06131 R3 2.02201 0.02010 0.00000 0.05322 0.05322 2.07522 R4 2.70231 -0.00241 0.00000 -0.00580 -0.00580 2.69651 R5 1.81414 0.00387 0.00000 0.00691 0.00691 1.82104 A1 1.91063 -0.00237 0.00000 -0.02146 -0.02096 1.88967 A2 1.91063 -0.00384 0.00000 -0.00889 -0.01155 1.89908 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 -0.01051 0.00000 -0.07067 -0.07015 1.84048 A6 1.91063 0.00953 0.00000 0.06120 0.05985 1.97049 A7 1.91114 -0.00798 0.00000 -0.04823 -0.04823 1.86291 D1 1.04526 0.00349 0.00000 0.03227 0.03467 1.07993 D2 3.13965 0.00000 0.00000 0.00022 0.00022 3.13987 D3 -1.04914 -0.00348 0.00000 -0.03183 -0.03422 -1.08336 Item Value Threshold Converged? Maximum Force 0.020101 0.000450 NO RMS Force 0.009849 0.000300 NO Maximum Displacement 0.075849 0.001800 NO RMS Displacement 0.043262 0.001200 NO Predicted change in Energy=-2.798997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394605 3.423624 0.896248 2 1 0 -0.033368 3.985795 1.767690 3 1 0 -0.014080 3.907231 -0.004398 4 1 0 -1.491568 3.470166 0.874762 5 8 0 0.105488 2.087971 0.850784 6 1 0 -0.219360 1.642959 1.641396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098153 0.000000 3 H 1.090797 1.773934 0.000000 4 H 1.098161 1.785929 1.773955 0.000000 5 O 1.426929 2.112281 2.013787 2.112256 0.000000 6 H 1.938227 2.353598 2.806725 2.354767 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 0.666527 -0.019733 0.000006 2 1 0 1.045115 -0.536201 -0.892110 3 1 0 1.058763 0.998101 -0.001844 4 1 0 1.045380 -0.533085 0.893816 5 8 0 -0.753536 0.120087 0.000007 6 1 0 -1.120133 -0.771112 0.000045 --------------------------------------------------------------------- Rotational constants (GHZ): 127.4032069 24.6233761 23.7527789 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 40.1669826043 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: "\\icnas1.cc.ic.ac.uk\ams1015\Molecular Modeling Lab\1st Year Lab - Molecular Modeling 2\ASMITH_CH3OH_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.000074 -0.000014 -0.012903 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=1711716. 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) = -115.723826744 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 0.004240902 -0.005424093 -0.003804028 2 1 0.000161478 0.000239986 0.000994111 3 1 -0.000665007 0.002825707 -0.000552273 4 1 -0.000979140 -0.000161303 0.000301817 5 8 -0.002836315 0.004901320 0.001827870 6 1 0.000078083 -0.002381617 0.001232503 ------------------------------------------------------------------- Cartesian Forces: Max 0.005424093 RMS 0.002531603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004345626 RMS 0.001908545 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 4.7520D-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 -0.01157 0.36200 R3 -0.01227 -0.01158 0.36002 R4 0.01235 0.00899 0.01235 0.40899 R5 -0.00867 -0.00664 -0.00867 0.00205 0.55247 A1 0.00790 0.00603 0.00791 -0.00178 0.00201 A2 -0.00431 -0.00273 -0.00432 -0.00144 0.00030 A3 -0.00163 -0.00259 -0.00163 0.00620 -0.00379 A4 0.00791 0.00603 0.00791 -0.00178 0.00201 A5 -0.00622 -0.00265 -0.00622 -0.00769 0.00368 A6 -0.00164 -0.00260 -0.00164 0.00620 -0.00379 A7 -0.00705 -0.00376 -0.00705 -0.00544 0.00227 D1 0.01329 0.00922 0.01329 0.00100 0.00107 D2 -0.00002 -0.00001 -0.00002 0.00000 0.00000 D3 -0.01332 -0.00924 -0.01333 -0.00100 -0.00107 A1 A2 A3 A4 A5 A1 0.15822 A2 -0.00032 0.16139 A3 0.00349 -0.00286 0.16159 A4 -0.00178 -0.00032 0.00350 0.15822 A5 -0.00347 0.00482 -0.00635 -0.00347 0.17376 A6 0.00349 -0.00286 0.00158 0.00349 -0.00634 A7 -0.00217 0.00381 -0.00590 -0.00218 0.01161 D1 -0.00086 -0.00254 0.00746 -0.00086 -0.01067 D2 0.00000 0.00000 -0.00001 0.00000 0.00001 D3 0.00086 0.00255 -0.00747 0.00086 0.01070 A6 A7 D1 D2 D3 A6 0.16157 A7 -0.00589 0.16958 D1 0.00745 -0.00800 0.01649 D2 -0.00001 0.00001 0.00000 0.01295 D3 -0.00747 0.00801 -0.00354 0.00000 0.01649 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=-2.14207367D-04 EMin= 1.29493637D-02 Quartic linear search produced a step of -0.07342. Iteration 1 RMS(Cart)= 0.00976550 RMS(Int)= 0.00010673 Iteration 2 RMS(Cart)= 0.00007208 RMS(Int)= 0.00007721 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007721 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 2.06131 0.00148 -0.00289 0.00822 0.00534 2.06664 R3 2.07522 0.00097 -0.00391 0.00856 0.00466 2.07988 R4 2.69651 -0.00342 0.00043 -0.00840 -0.00797 2.68853 R5 1.82104 0.00208 -0.00051 0.00428 0.00377 1.82481 A1 1.88967 -0.00090 0.00154 -0.00521 -0.00373 1.88594 A2 1.89908 -0.00039 0.00085 -0.00795 -0.00696 1.89212 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 1.84048 0.00435 0.00515 0.01950 0.02458 1.86506 A6 1.97049 -0.00102 -0.00439 -0.00040 -0.00474 1.96575 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 3.13987 0.00001 -0.00002 0.00044 0.00042 3.14029 D3 -1.08336 0.00108 0.00251 0.00611 0.00878 -1.07458 Item Value Threshold Converged? Maximum Force 0.004346 0.000450 NO RMS Force 0.001909 0.000300 NO Maximum Displacement 0.025955 0.001800 NO RMS Displacement 0.009727 0.001200 NO Predicted change in Energy=-1.217399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390425 3.421832 0.890515 2 1 0 -0.032143 3.983378 1.766676 3 1 0 -0.016811 3.920966 -0.007976 4 1 0 -1.489969 3.467750 0.874062 5 8 0 0.102314 2.087608 0.856464 6 1 0 -0.220460 1.636213 1.646741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100617 0.000000 3 H 1.093621 1.775815 0.000000 4 H 1.100625 1.785465 1.775835 0.000000 5 O 1.422711 2.107251 2.030430 2.107241 0.000000 6 H 1.946588 2.357760 2.828366 2.358646 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 -0.545092 -0.892088 3 1 0 1.084096 0.990471 -0.001370 4 1 0 1.037545 -0.542778 0.893376 5 8 0 -0.751339 0.122242 0.000006 6 1 0 -1.134102 -0.764309 0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 127.4057394 24.6644617 23.7892278 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 40.1727428059 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: "\\icnas1.cc.ic.ac.uk\ams1015\Molecular Modeling Lab\1st Year Lab - Molecular Modeling 2\ASMITH_CH3OH_Optimisation.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=1711716. 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) = -115.723950848 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 0.000868705 -0.002571261 0.000061581 2 1 -0.000177042 0.000083999 -0.000295588 3 1 -0.000181593 -0.000254612 0.000438859 4 1 0.000261956 0.000239204 -0.000023594 5 8 -0.000860158 0.002212883 0.000145165 6 1 0.000088132 0.000289788 -0.000326423 ------------------------------------------------------------------- Cartesian Forces: Max 0.002571261 RMS 0.000874595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002609941 RMS 0.000721482 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= 3.55D-02 DXNew= 7.9919D-01 1.0665D-01 Trust test= 1.02D+00 RLast= 3.55D-02 DXMaxT set to 4.75D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36559 R2 -0.00314 0.37437 R3 -0.00670 -0.00312 0.36561 R4 0.03102 0.02972 0.03102 0.36051 R5 -0.00138 0.00448 -0.00137 0.02486 0.56233 A1 0.00544 0.00235 0.00544 -0.00862 -0.00129 A2 0.00074 0.00277 0.00074 -0.01637 0.00649 A3 -0.00361 -0.00588 -0.00362 -0.00251 -0.00670 A4 0.00545 0.00235 0.00544 -0.00863 -0.00128 A5 -0.00185 0.00655 -0.00183 0.03912 0.01063 A6 -0.00362 -0.00588 -0.00363 -0.00247 -0.00670 A7 -0.00170 0.00541 -0.00169 0.02387 0.00999 D1 0.00612 -0.00012 0.00611 0.00126 -0.00821 D2 -0.00005 -0.00004 -0.00005 0.00008 -0.00004 D3 -0.00620 0.00004 -0.00620 -0.00110 0.00814 A1 A2 A3 A4 A5 A1 0.15931 A2 -0.00216 0.15683 A3 0.00447 -0.00529 0.16249 A4 -0.00069 -0.00216 0.00447 0.15931 A5 -0.00602 0.01810 -0.00792 -0.00602 0.16950 A6 0.00447 -0.00527 0.00248 0.00447 -0.00792 A7 -0.00484 0.01199 -0.00804 -0.00483 0.01371 D1 0.00207 -0.00210 0.01066 0.00207 -0.02386 D2 0.00001 0.00003 0.00001 0.00001 -0.00006 D3 -0.00204 0.00215 -0.01065 -0.00205 0.02375 A6 A7 D1 D2 D3 A6 0.16248 A7 -0.00804 0.17444 D1 0.01064 -0.01776 0.02057 D2 0.00001 -0.00004 0.00000 0.01295 D3 -0.01063 0.01770 -0.00763 0.00000 0.02059 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 0.31561 0.37230 0.37368 Eigenvalues --- 0.41552 0.56763 RFO step: Lambda=-2.18373100D-05 EMin= 1.29487283D-02 Quartic linear search produced a step of 0.01788. Iteration 1 RMS(Cart)= 0.00175734 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 2.06664 -0.00054 0.00010 -0.00086 -0.00077 2.06588 R3 2.07988 -0.00025 0.00008 -0.00007 0.00002 2.07990 R4 2.68853 -0.00261 -0.00014 -0.00724 -0.00739 2.68115 R5 1.82481 -0.00043 0.00007 -0.00045 -0.00038 1.82443 A1 1.88594 -0.00015 -0.00007 -0.00163 -0.00170 1.88424 A2 1.89212 -0.00021 -0.00012 -0.00153 -0.00166 1.89046 A3 1.96577 0.00032 -0.00009 0.00206 0.00197 1.96775 A4 1.88596 -0.00015 -0.00007 -0.00164 -0.00170 1.88426 A5 1.86506 -0.00017 0.00044 0.00039 0.00083 1.86589 A6 1.96575 0.00033 -0.00008 0.00207 0.00198 1.96773 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 3.14029 0.00000 0.00001 0.00036 0.00037 3.14066 D3 -1.07458 -0.00010 0.00016 -0.00021 -0.00006 -1.07464 Item Value Threshold Converged? Maximum Force 0.002610 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.003685 0.001800 NO RMS Displacement 0.001758 0.001200 NO Predicted change in Energy=-1.095569D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389862 3.419882 0.890779 2 1 0 -0.032366 3.983117 1.766188 3 1 0 -0.017107 3.920005 -0.007023 4 1 0 -1.489332 3.467673 0.874168 5 8 0 0.101910 2.089479 0.856286 6 1 0 -0.220736 1.637589 1.646085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100627 0.000000 3 H 1.093214 1.774400 0.000000 4 H 1.100633 1.784414 1.774415 0.000000 5 O 1.418803 2.105188 2.027385 2.105182 0.000000 6 H 1.943106 2.356143 2.825536 2.356778 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 -0.544275 -0.891746 3 1 0 1.082793 0.989657 -0.000981 4 1 0 1.037260 -0.542619 0.892667 5 8 0 -0.749632 0.122183 0.000004 6 1 0 -1.132659 -0.764032 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 127.5724641 24.7675925 23.8867371 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 40.2350316136 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: "\\icnas1.cc.ic.ac.uk\ams1015\Molecular Modeling Lab\1st Year Lab - Molecular Modeling 2\ASMITH_CH3OH_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000151 0.000004 -0.000013 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=1711716. 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 0.000124715 -0.000424639 0.000037439 2 1 -0.000092676 0.000079795 -0.000125592 3 1 -0.000060752 -0.000057028 0.000128637 4 1 0.000096962 0.000146758 -0.000007366 5 8 -0.000189144 0.000212311 0.000199817 6 1 0.000120896 0.000042803 -0.000232936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424639 RMS 0.000162271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261951 RMS 0.000144887 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= 7.9919D-01 2.5650D-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 -0.00240 0.37305 R3 -0.00493 -0.00240 0.36737 R4 0.02052 0.01315 0.02038 0.34864 R5 -0.00089 0.00203 -0.00089 -0.00524 0.56065 A1 0.00298 -0.00151 0.00297 -0.02429 -0.00443 A2 0.00174 0.00251 0.00173 -0.02337 0.00502 A3 -0.00166 -0.00155 -0.00166 0.02206 -0.00327 A4 0.00298 -0.00152 0.00297 -0.02438 -0.00444 A5 -0.00189 0.00545 -0.00186 0.02451 0.01120 A6 -0.00167 -0.00155 -0.00167 0.02217 -0.00326 A7 -0.00124 0.00722 -0.00123 0.04450 0.00970 D1 0.00340 -0.00263 0.00339 -0.00261 -0.00928 D2 -0.00003 0.00000 -0.00003 0.00043 0.00000 D3 -0.00345 0.00265 -0.00344 0.00347 0.00930 A1 A2 A3 A4 A5 A1 0.15751 A2 -0.00336 0.15545 A3 0.00655 -0.00298 0.15968 A4 -0.00250 -0.00337 0.00656 0.15749 A5 -0.00574 0.01704 -0.00833 -0.00573 0.17087 A6 0.00656 -0.00296 -0.00033 0.00657 -0.00833 A7 -0.00354 0.01221 -0.00844 -0.00354 0.01172 D1 0.00173 -0.00161 0.01020 0.00173 -0.02284 D2 0.00005 0.00005 -0.00004 0.00005 -0.00007 D3 -0.00163 0.00171 -0.01028 -0.00163 0.02272 A6 A7 D1 D2 D3 A6 0.15965 A7 -0.00844 0.17518 D1 0.01018 -0.01673 0.01970 D2 -0.00004 -0.00005 0.00001 0.01295 D3 -0.01027 0.01665 -0.00675 -0.00001 0.01969 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 0.56180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.06876241D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18752 -0.18752 Iteration 1 RMS(Cart)= 0.00110449 RMS(Int)= 0.00000137 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 2.06588 -0.00015 -0.00014 -0.00023 -0.00037 2.06550 R3 2.07990 -0.00009 0.00000 -0.00015 -0.00015 2.07975 R4 2.68115 -0.00026 -0.00138 0.00007 -0.00131 2.67983 R5 1.82443 -0.00025 -0.00007 -0.00039 -0.00046 1.82397 A1 1.88424 -0.00010 -0.00032 -0.00073 -0.00105 1.88320 A2 1.89046 -0.00014 -0.00031 -0.00069 -0.00100 1.88946 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 1.86589 -0.00007 0.00016 -0.00021 -0.00006 1.86583 A6 1.96773 0.00019 0.00037 0.00111 0.00148 1.96921 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 3.14066 0.00000 0.00007 0.00023 0.00030 3.14096 D3 -1.07464 -0.00005 -0.00001 -0.00017 -0.00018 -1.07482 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.002028 0.001800 NO RMS Displacement 0.001104 0.001200 YES Predicted change in Energy=-8.714053D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389853 3.419383 0.891097 2 1 0 -0.032835 3.984031 1.765695 3 1 0 -0.017228 3.919426 -0.006563 4 1 0 -1.489171 3.468712 0.874114 5 8 0 0.101798 2.089678 0.856552 6 1 0 -0.220205 1.636516 1.645587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100551 0.000000 3 H 1.093017 1.773504 0.000000 4 H 1.100556 1.783644 1.773514 0.000000 5 O 1.418107 2.105526 2.026601 2.105522 0.000000 6 H 1.943360 2.358041 2.825327 2.358471 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 -0.543467 -0.891510 3 1 0 1.082219 0.989431 -0.000665 4 1 0 1.038334 -0.542344 0.892134 5 8 0 -0.749378 0.122043 0.000003 6 1 0 -1.133682 -0.763355 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 127.7155069 24.7783791 23.8986562 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 40.2458977394 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: "\\icnas1.cc.ic.ac.uk\ams1015\Molecular Modeling Lab\1st Year Lab - Molecular Modeling 2\ASMITH_CH3OH_Optimisation.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=1711716. 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 -0.000017080 0.000026348 0.000009805 2 1 0.000003262 -0.000018406 0.000010300 3 1 0.000015628 -0.000013890 -0.000019867 4 1 -0.000000007 -0.000019648 0.000009759 5 8 0.000002326 -0.000002913 0.000006720 6 1 -0.000004130 0.000028508 -0.000016717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028508 RMS 0.000014942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037774 RMS 0.000019886 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=-8.71D-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 -0.00351 0.37358 R3 -0.00665 -0.00359 0.36561 R4 0.02306 0.01719 0.02273 0.33096 R5 -0.00457 -0.00158 -0.00468 -0.01190 0.55073 A1 0.00265 -0.00093 0.00258 -0.02618 -0.00589 A2 0.00324 0.00614 0.00318 -0.02024 0.00665 A3 -0.00064 -0.00191 -0.00055 0.02373 0.00050 A4 0.00263 -0.00097 0.00256 -0.02636 -0.00595 A5 -0.00503 0.00124 -0.00504 0.02157 0.00426 A6 -0.00063 -0.00188 -0.00054 0.02394 0.00056 A7 -0.00116 0.00545 -0.00109 0.04496 0.00975 D1 0.00162 -0.00615 0.00162 -0.00964 -0.01243 D2 0.00007 0.00018 0.00007 0.00089 0.00027 D3 -0.00147 0.00653 -0.00146 0.01143 0.01300 A1 A2 A3 A4 A5 A1 0.15891 A2 -0.00084 0.15971 A3 0.00529 -0.00667 0.16047 A4 -0.00112 -0.00087 0.00534 0.15885 A5 -0.00844 0.01552 -0.00366 -0.00846 0.16776 A6 0.00532 -0.00662 0.00041 0.00537 -0.00365 A7 -0.00714 0.00741 -0.00461 -0.00711 0.01562 D1 0.00000 -0.00444 0.01339 0.00000 -0.02328 D2 0.00017 0.00016 -0.00024 0.00017 0.00002 D3 0.00034 0.00477 -0.01388 0.00033 0.02334 A6 A7 D1 D2 D3 A6 0.16036 A7 -0.00464 0.18305 D1 0.01337 -0.01443 0.02144 D2 -0.00024 -0.00018 -0.00001 0.01294 D3 -0.01386 0.01407 -0.00853 0.00000 0.02149 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 --- 0.39176 0.55219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.27203159D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88055 0.14066 -0.02120 Iteration 1 RMS(Cart)= 0.00015307 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 2.06550 0.00002 0.00003 0.00001 0.00004 2.06554 R3 2.07975 0.00000 0.00002 -0.00003 -0.00001 2.07974 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 1.88320 0.00003 0.00009 0.00009 0.00018 1.88337 A2 1.88946 0.00001 0.00008 -0.00002 0.00006 1.88953 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 1.86583 -0.00002 0.00002 -0.00013 -0.00011 1.86572 A6 1.96921 -0.00002 -0.00013 0.00000 -0.00014 1.96907 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 3.14096 0.00000 -0.00003 0.00016 0.00013 3.14110 D3 -1.07482 0.00001 0.00002 0.00018 0.00020 -1.07462 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000338 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-1.480106D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 -DE/DX = 0.0 ! ! R2 R(1,3) 1.093 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4181 -DE/DX = 0.0 ! ! R5 R(5,6) 0.9652 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8992 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2583 -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) 106.9041 -DE/DX = 0.0 ! ! A6 A(4,1,5) 112.8274 -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) 179.9639 -DE/DX = 0.0 ! ! D3 D(4,1,5,6) -61.5824 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389853 3.419383 0.891097 2 1 0 -0.032835 3.984031 1.765695 3 1 0 -0.017228 3.919426 -0.006563 4 1 0 -1.489171 3.468712 0.874114 5 8 0 0.101798 2.089678 0.856552 6 1 0 -0.220205 1.636516 1.645587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100551 0.000000 3 H 1.093017 1.773504 0.000000 4 H 1.100556 1.783644 1.773514 0.000000 5 O 1.418107 2.105526 2.026601 2.105522 0.000000 6 H 1.943360 2.358041 2.825327 2.358471 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 -0.543467 -0.891510 3 1 0 1.082219 0.989431 -0.000665 4 1 0 1.038334 -0.542344 0.892134 5 8 0 -0.749378 0.122043 0.000003 6 1 0 -1.133682 -0.763355 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 127.7155069 24.7783791 23.8986562 ********************************************************************** 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 0.00011 -0.00018 0.02690 0.14486 0.02753 22 2S 0.00021 0.00262 0.00883 0.05104 0.01578 23 3PX 0.00006 0.00007 -0.00286 -0.00360 -0.00412 24 3PY 0.00003 0.00009 -0.00375 -0.01181 0.00185 25 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 26 4 H 1S 0.00002 -0.00018 0.02575 0.13451 -0.11936 27 2S -0.00006 0.00256 0.00226 0.04373 -0.07687 28 3PX 0.00003 0.00005 -0.00265 -0.00317 -0.00066 29 3PY 0.00000 -0.00005 0.00233 0.00599 0.00007 30 3PZ 0.00005 0.00009 -0.00336 -0.00987 0.00584 31 5 O 1S 0.99282 -0.00010 -0.20340 0.06005 -0.03947 32 2S 0.02609 -0.00012 0.44920 -0.13740 0.09216 33 2PX 0.00042 -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 -0.00012 -0.23670 -0.17712 0.00011 0.00749 22 2S -0.00009 -0.18682 -0.18524 0.00015 0.31414 23 3PX 0.00000 0.00113 0.00336 0.00000 -0.00732 24 3PY 0.00001 0.00617 0.00333 -0.00001 0.00477 25 3PZ 0.00779 -0.00001 -0.00001 -0.00486 0.00000 26 4 H 1S 0.20314 0.03687 0.11379 -0.14863 0.00822 27 2S 0.17212 0.02404 0.13825 -0.19836 0.46946 28 3PX -0.00462 -0.00480 0.00065 -0.00034 -0.00597 29 3PY 0.00539 -0.00425 -0.00361 -0.00311 -0.00351 30 3PZ -0.00227 -0.00174 -0.00533 0.00116 0.00306 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 0.00000 -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 -1.30256 -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 -0.43635 -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 -0.02291 0.11371 -0.00011 -0.01780 0.02081 22 2S -1.05297 1.74935 -0.00220 0.48444 -0.02313 23 3PX -0.00364 -0.00071 -0.00001 0.00975 -0.01003 24 3PY -0.00326 0.00510 -0.00001 -0.00405 0.00603 25 3PZ 0.00000 -0.00002 -0.01324 0.00000 0.00000 26 4 H 1S -0.02673 -0.04189 0.07149 -0.06160 -0.14360 27 2S -1.08989 -0.71385 1.51004 -0.43489 -0.12220 28 3PX -0.00351 -0.00614 0.00214 0.01361 -0.00717 29 3PY 0.00075 -0.00815 -0.00808 -0.00277 -0.01308 30 3PZ -0.00424 -0.00484 -0.00009 -0.00768 0.01025 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 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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 0.53651 22 2S 0.33152 23 3PX 0.00197 24 3PY 0.00671 25 3PZ 0.00248 26 4 H 1S 0.53816 27 2S 0.36103 28 3PX 0.00215 29 3PY 0.00345 30 3PZ 0.00574 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 0.397023 0.374561 0.260249 -0.033352 2 H 0.374562 0.668282 -0.037992 -0.052421 -0.036326 -0.005565 3 H 0.397023 -0.037992 0.588789 -0.038011 -0.037633 0.007020 4 H 0.374561 -0.052421 -0.038011 0.668300 -0.036345 -0.005549 5 O 0.260249 -0.036326 -0.037633 -0.036345 8.095340 0.286558 6 H -0.033352 -0.005565 0.007020 -0.005549 0.286558 0.444830 Mulliken charges: 1 1 C -0.073946 2 H 0.089460 3 H 0.120805 4 H 0.089465 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= 4.024589773938D+01 E-N=-3.516299457526D+02 KE= 1.147101433514D+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 5.040435 48 V 3.515787 5.991296 49 V 3.840184 9.183415 50 V 4.408512 9.873886 Total kinetic energy from orbitals= 1.147101433514D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 7784 in NPA, 10201 in NBO ( 268435216 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99949 -10.11744 2 C 1 S Val( 2S) 1.09927 -0.26868 3 C 1 S Ryd( 3S) 0.00203 1.04705 4 C 1 S Ryd( 4S) 0.00005 4.26700 5 C 1 px Val( 2p) 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) 0.78375 0.08074 22 H 3 S Ryd( 2S) 0.00082 0.62533 23 H 3 px Ryd( 2p) 0.00009 2.37695 24 H 3 py Ryd( 2p) 0.00037 2.89834 25 H 3 pz Ryd( 2p) 0.00011 2.31032 26 H 4 S Val( 1S) 0.80974 0.06105 27 H 4 S Ryd( 2S) 0.00150 0.62870 28 H 4 px Ryd( 2p) 0.00010 2.35331 29 H 4 py Ryd( 2p) 0.00017 2.45909 30 H 4 pz Ryd( 2p) 0.00034 2.74983 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 0.21487 0.00000 0.78375 0.00139 0.78513 H 4 0.18814 0.00000 0.80974 0.00211 0.81186 O 5 -0.74705 1.99985 6.73411 0.01309 8.74705 H 6 0.47280 0.00000 0.52282 0.00438 0.52720 ======================================================================= * Total * 0.00000 3.99934 13.96534 0.03532 18.00000 Natural Population -------------------------------------------------------- Core 3.99934 ( 99.9834% of 4) Valence 13.96534 ( 99.7525% of 14) Natural Minimal Basis 17.96468 ( 99.8038% of 18) Natural Rydberg Basis 0.03532 ( 0.1962% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.21)3d( 0.01) H 2 1S( 0.81) H 3 1S( 0.78) H 4 1S( 0.81) O 5 [core]2S( 1.69)2p( 5.04)3p( 0.01)3d( 0.01) H 6 1S( 0.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.92143 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. (1.99197) BD ( 1) C 1 - H 3 ( 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 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0020 -0.0086 -0.0200 0.0000 3. (1.99819) BD ( 1) C 1 - H 4 ( 60.12%) 0.7754* C 1 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.06%) 0.0001 0.5114 0.0112 0.0006 0.2501 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 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0043 -0.0076 0.0094 -0.0179 4. (1.99880) BD ( 1) C 1 - O 5 ( 33.62%) 0.5799* C 1 s( 22.13%)p 3.51( 77.67%)d 0.01( 0.20%) 0.0001 0.4680 -0.0472 -0.0025 -0.8786 -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. (0.00083) RY*( 1) H 3 s( 98.92%)p 0.01( 1.08%) 0.0002 0.9946 0.0049 0.1037 0.0000 25. (0.00011) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0002 -0.0006 -1.0000 26. (0.00005) RY*( 3) H 3 s( 0.52%)p99.99( 99.48%) 27. (0.00002) RY*( 4) H 3 s( 0.61%)p99.99( 99.39%) 28. (0.00155) RY*( 1) H 4 s( 97.62%)p 0.02( 2.38%) -0.0034 0.9880 -0.1213 -0.0125 0.0942 29. (0.00012) RY*( 2) H 4 s( 0.38%)p99.99( 99.62%) -0.0002 0.0617 0.1891 -0.8346 -0.5137 30. (0.00006) RY*( 3) H 4 s( 1.99%)p49.16( 98.01%) 31. (0.00001) RY*( 4) H 4 s( 0.05%)p99.99( 99.95%) 32. (0.00168) RY*( 1) O 5 s( 0.00%)p 1.00( 94.83%)d 0.05( 5.17%) 0.0000 0.0000 0.0001 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. (0.01211) BD*( 1) C 1 - H 3 ( 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 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0020 0.0086 0.0200 0.0000 48. (0.02195) BD*( 1) C 1 - H 4 ( 39.88%) 0.6315* C 1 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.06%) -0.0001 -0.5114 -0.0112 -0.0006 -0.2501 -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 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0043 0.0076 -0.0094 0.0179 49. (0.00069) BD*( 1) C 1 - O 5 ( 66.38%) 0.8147* C 1 s( 22.13%)p 3.51( 77.67%)d 0.01( 0.20%) 0.0001 0.4680 -0.0472 -0.0025 -0.8786 -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 90.0 67.4 90.0 69.1 1.8 -- -- -- 3. BD ( 1) C 1 - H 4 35.8 305.8 34.6 301.7 2.7 -- -- -- 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 / 33. RY*( 2) O 5 0.71 1.76 0.032 2. BD ( 1) C 1 - H 3 / 50. BD*( 1) O 5 - H 6 2.67 0.97 0.046 3. BD ( 1) C 1 - H 4 / 32. RY*( 1) O 5 0.70 1.51 0.029 5. BD ( 1) O 5 - H 6 / 12. RY*( 3) C 1 1.04 2.67 0.047 5. BD ( 1) O 5 - H 6 / 47. BD*( 1) C 1 - H 3 2.63 1.16 0.049 6. CR ( 1) C 1 / 49. BD*( 1) C 1 - O 5 1.01 10.42 0.092 7. CR ( 1) O 5 / 10. RY*( 1) C 1 1.23 19.90 0.140 8. LP ( 1) O 5 / 10. RY*( 1) C 1 2.10 1.52 0.051 8. LP ( 1) O 5 / 42. RY*( 1) H 6 0.56 1.35 0.025 8. LP ( 1) O 5 / 44. RY*( 3) H 6 0.78 2.97 0.043 8. LP ( 1) O 5 / 46. BD*( 1) C 1 - H 2 1.25 1.03 0.032 8. LP ( 1) O 5 / 47. BD*( 1) C 1 - H 3 1.53 1.05 0.036 8. LP ( 1) O 5 / 48. BD*( 1) C 1 - H 4 1.24 1.03 0.032 9. LP ( 2) O 5 / 11. RY*( 2) C 1 1.26 2.50 0.051 9. LP ( 2) O 5 / 43. RY*( 2) H 6 1.90 2.58 0.063 9. LP ( 2) O 5 / 46. BD*( 1) C 1 - H 2 6.40 0.73 0.061 9. LP ( 2) O 5 / 48. BD*( 1) C 1 - H 4 6.41 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 1.99197 -0.50625 50(v),33(v) 3. BD ( 1) C 1 - H 4 1.99819 -0.51005 32(v) 4. BD ( 1) C 1 - O 5 1.99880 -0.79579 5. BD ( 1) O 5 - H 6 1.99066 -0.69304 47(v),12(v) 6. CR ( 1) C 1 1.99948 -10.11726 49(g) 7. CR ( 1) O 5 1.99985 -18.96235 10(v) 8. LP ( 1) O 5 1.98356 -0.58888 10(v),47(v),46(v),48(v) 44(v),42(v) 9. LP ( 2) O 5 1.96073 -0.28124 48(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 0.00083 0.62712 25. RY*( 2) H 3 0.00011 2.31032 26. RY*( 3) H 3 0.00005 2.38080 27. RY*( 4) H 3 0.00002 2.88715 28. RY*( 1) H 4 0.00155 0.65872 29. RY*( 2) H 4 0.00012 2.30118 30. RY*( 3) H 4 0.00006 2.28963 31. RY*( 4) H 4 0.00001 2.93483 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 0.01211 0.46592 48. BD*( 1) C 1 - H 4 0.02195 0.44582 49. BD*( 1) C 1 - O 5 0.00069 0.30257 50. BD*( 1) O 5 - H 6 0.00618 0.46844 ------------------------------- Total Lewis 17.92143 ( 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-105|FOpt|RB3LYP|6-31G(d,p)|C1H4O1|AMS1015|0 3-Mar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine pop=(full,nbo)||Title Card Required||0,1|C,-0.3898527955 ,3.4193825098,0.8910968979|H,-0.0328347837,3.9840311376,1.7656954515|H ,-0.0172279595,3.9194259983,-0.0065625475|H,-1.4891710587,3.4687116869 ,0.8741139651|O,0.1017975272,2.089678112,0.8565515831|H,-0.2202047897, 1.6365162954,1.6455869698||Version=EM64W-G09RevD.01|State=1-A|HF=-115. 7239644|RMSD=3.100e-009|RMSF=1.494e-005|Dipole=-0.3761094,0.2172389,0. 4895846|Quadrupole=-0.7641937,0.3568395,0.4073542,0.5635093,-0.1057618 ,-1.4924414|PG=C01 [X(C1H4O1)]||@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 03 14:11:39 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\Molecular Modeling Lab\1st Year Lab - Molecular Modeling 2\ASMITH_CH3OH_Optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3898527955,3.4193825098,0.8910968979 H,0,-0.0328347837,3.9840311376,1.7656954515 H,0,-0.0172279595,3.9194259983,-0.0065625475 H,0,-1.4891710587,3.4687116869,0.8741139651 O,0,0.1017975272,2.089678112,0.8565515831 H,0,-0.2202047897,1.6365162954,1.6455869698 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.093 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4181 calculate D2E/DX2 analytically ! ! R5 R(5,6) 0.9652 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.8992 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.2583 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) 106.9041 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 112.8274 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) 179.9639 calculate D2E/DX2 analytically ! ! D3 D(4,1,5,6) -61.5824 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 -0.389853 3.419383 0.891097 2 1 0 -0.032835 3.984031 1.765695 3 1 0 -0.017228 3.919426 -0.006563 4 1 0 -1.489171 3.468712 0.874114 5 8 0 0.101798 2.089678 0.856552 6 1 0 -0.220205 1.636516 1.645587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100551 0.000000 3 H 1.093017 1.773504 0.000000 4 H 1.100556 1.783644 1.773514 0.000000 5 O 1.418107 2.105526 2.026601 2.105522 0.000000 6 H 1.943360 2.358041 2.825327 2.358471 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 -0.543467 -0.891510 3 1 0 1.082219 0.989431 -0.000665 4 1 0 1.038334 -0.542344 0.892134 5 8 0 -0.749378 0.122043 0.000003 6 1 0 -1.133682 -0.763355 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 127.7155069 24.7783791 23.8986562 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 40.2458977394 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: "\\icnas1.cc.ic.ac.uk\ams1015\Molecular Modeling Lab\1st Year Lab - Molecular Modeling 2\ASMITH_CH3OH_Optimisation.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=1711716. 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. 18 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= 4.00D-15 Solved reduced A of dimension 96 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 0.00011 -0.00018 0.02690 0.14486 0.02753 22 2S 0.00021 0.00262 0.00883 0.05104 0.01578 23 3PX 0.00006 0.00007 -0.00286 -0.00360 -0.00412 24 3PY 0.00003 0.00009 -0.00375 -0.01181 0.00185 25 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 26 4 H 1S 0.00002 -0.00018 0.02575 0.13451 -0.11936 27 2S -0.00006 0.00256 0.00226 0.04373 -0.07687 28 3PX 0.00003 0.00005 -0.00265 -0.00317 -0.00066 29 3PY 0.00000 -0.00005 0.00233 0.00599 0.00007 30 3PZ 0.00005 0.00009 -0.00336 -0.00987 0.00584 31 5 O 1S 0.99282 -0.00010 -0.20340 0.06005 -0.03947 32 2S 0.02609 -0.00012 0.44920 -0.13740 0.09216 33 2PX 0.00042 -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 -0.00012 -0.23670 -0.17712 0.00011 0.00749 22 2S -0.00009 -0.18682 -0.18524 0.00015 0.31414 23 3PX 0.00000 0.00113 0.00336 0.00000 -0.00732 24 3PY 0.00001 0.00617 0.00333 -0.00001 0.00477 25 3PZ 0.00779 -0.00001 -0.00001 -0.00486 0.00000 26 4 H 1S 0.20314 0.03687 0.11379 -0.14863 0.00822 27 2S 0.17212 0.02404 0.13825 -0.19836 0.46946 28 3PX -0.00462 -0.00480 0.00065 -0.00034 -0.00597 29 3PY 0.00539 -0.00425 -0.00361 -0.00311 -0.00351 30 3PZ -0.00227 -0.00174 -0.00533 0.00116 0.00306 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 0.00000 -0.12929 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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 0.21973 22 2S 0.11203 0.14431 23 3PX 0.00000 0.00000 0.00010 24 3PY 0.00000 0.00000 0.00000 0.00041 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 26 4 H 1S -0.00046 -0.00687 0.00000 0.00005 0.00005 27 2S -0.00782 -0.02353 0.00000 0.00001 0.00023 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00009 0.00031 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 31 5 O 1S 0.00000 0.00017 0.00000 0.00000 0.00000 32 2S -0.00008 -0.00234 0.00000 0.00000 0.00000 33 2PX -0.00009 -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 26 27 28 29 30 26 4 H 1S 0.22134 27 2S 0.12663 0.19299 28 3PX 0.00000 0.00000 0.00012 29 3PY 0.00000 0.00000 0.00000 0.00022 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 31 5 O 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 32 2S -0.00002 0.00060 0.00000 0.00000 0.00000 33 2PX -0.00011 -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 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 0.53651 22 2S 0.33152 23 3PX 0.00197 24 3PY 0.00671 25 3PZ 0.00248 26 4 H 1S 0.53816 27 2S 0.36103 28 3PX 0.00215 29 3PY 0.00345 30 3PZ 0.00574 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 0.397023 0.374561 0.260249 -0.033352 2 H 0.374562 0.668282 -0.037992 -0.052421 -0.036326 -0.005565 3 H 0.397023 -0.037992 0.588789 -0.038011 -0.037633 0.007020 4 H 0.374561 -0.052421 -0.038011 0.668300 -0.036345 -0.005549 5 O 0.260249 -0.036326 -0.037633 -0.036345 8.095340 0.286558 6 H -0.033352 -0.005565 0.007020 -0.005549 0.286558 0.444830 Mulliken charges: 1 1 C -0.073946 2 H 0.089460 3 H 0.120805 4 H 0.089465 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 -0.022656 4 H -0.083712 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= 4.024589773938D+01 E-N=-3.516299457887D+02 KE= 1.147101433611D+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 5.040435 48 V 3.515787 5.991296 49 V 3.840184 9.183415 50 V 4.408512 9.873886 Total kinetic energy from orbitals= 1.147101433611D+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: Title Card Required Storage needed: 7784 in NPA, 10201 in NBO ( 268435216 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99949 -10.11744 2 C 1 S Val( 2S) 1.09927 -0.26868 3 C 1 S Ryd( 3S) 0.00203 1.04705 4 C 1 S Ryd( 4S) 0.00005 4.26700 5 C 1 px Val( 2p) 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) 0.78375 0.08074 22 H 3 S Ryd( 2S) 0.00082 0.62533 23 H 3 px Ryd( 2p) 0.00009 2.37695 24 H 3 py Ryd( 2p) 0.00037 2.89834 25 H 3 pz Ryd( 2p) 0.00011 2.31032 26 H 4 S Val( 1S) 0.80974 0.06105 27 H 4 S Ryd( 2S) 0.00150 0.62870 28 H 4 px Ryd( 2p) 0.00010 2.35331 29 H 4 py Ryd( 2p) 0.00017 2.45909 30 H 4 pz Ryd( 2p) 0.00034 2.74983 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 0.21487 0.00000 0.78375 0.00139 0.78513 H 4 0.18814 0.00000 0.80974 0.00211 0.81186 O 5 -0.74705 1.99985 6.73411 0.01309 8.74705 H 6 0.47280 0.00000 0.52282 0.00438 0.52720 ======================================================================= * Total * 0.00000 3.99934 13.96534 0.03532 18.00000 Natural Population -------------------------------------------------------- Core 3.99934 ( 99.9834% of 4) Valence 13.96534 ( 99.7525% of 14) Natural Minimal Basis 17.96468 ( 99.8038% of 18) Natural Rydberg Basis 0.03532 ( 0.1962% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.21)3d( 0.01) H 2 1S( 0.81) H 3 1S( 0.78) H 4 1S( 0.81) O 5 [core]2S( 1.69)2p( 5.04)3p( 0.01)3d( 0.01) H 6 1S( 0.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.92143 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. (1.99197) BD ( 1) C 1 - H 3 ( 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 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0020 -0.0086 -0.0200 0.0000 3. (1.99819) BD ( 1) C 1 - H 4 ( 60.12%) 0.7754* C 1 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.06%) 0.0001 0.5114 0.0112 0.0006 0.2501 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 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0043 -0.0076 0.0094 -0.0179 4. (1.99880) BD ( 1) C 1 - O 5 ( 33.62%) 0.5799* C 1 s( 22.13%)p 3.51( 77.67%)d 0.01( 0.20%) 0.0001 0.4680 -0.0472 -0.0025 -0.8786 -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. (0.00083) RY*( 1) H 3 s( 98.92%)p 0.01( 1.08%) 0.0002 0.9946 0.0049 0.1037 0.0000 25. (0.00011) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0002 -0.0006 -1.0000 26. (0.00005) RY*( 3) H 3 s( 0.52%)p99.99( 99.48%) 27. (0.00002) RY*( 4) H 3 s( 0.61%)p99.99( 99.39%) 28. (0.00155) RY*( 1) H 4 s( 97.62%)p 0.02( 2.38%) -0.0034 0.9880 -0.1213 -0.0125 0.0942 29. (0.00012) RY*( 2) H 4 s( 0.38%)p99.99( 99.62%) -0.0002 0.0617 0.1891 -0.8346 -0.5137 30. (0.00006) RY*( 3) H 4 s( 1.99%)p49.16( 98.01%) 31. (0.00001) RY*( 4) H 4 s( 0.05%)p99.99( 99.95%) 32. (0.00168) RY*( 1) O 5 s( 0.00%)p 1.00( 94.83%)d 0.05( 5.17%) 0.0000 0.0000 0.0001 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. (0.01211) BD*( 1) C 1 - H 3 ( 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 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0020 0.0086 0.0200 0.0000 48. (0.02195) BD*( 1) C 1 - H 4 ( 39.88%) 0.6315* C 1 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.06%) -0.0001 -0.5114 -0.0112 -0.0006 -0.2501 -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 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0043 0.0076 -0.0094 0.0179 49. (0.00069) BD*( 1) C 1 - O 5 ( 66.38%) 0.8147* C 1 s( 22.13%)p 3.51( 77.67%)d 0.01( 0.20%) 0.0001 0.4680 -0.0472 -0.0025 -0.8786 -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 90.0 67.4 90.0 69.1 1.8 -- -- -- 3. BD ( 1) C 1 - H 4 35.8 305.8 34.6 301.7 2.7 -- -- -- 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 / 33. RY*( 2) O 5 0.71 1.76 0.032 2. BD ( 1) C 1 - H 3 / 50. BD*( 1) O 5 - H 6 2.67 0.97 0.046 3. BD ( 1) C 1 - H 4 / 32. RY*( 1) O 5 0.70 1.51 0.029 5. BD ( 1) O 5 - H 6 / 12. RY*( 3) C 1 1.04 2.67 0.047 5. BD ( 1) O 5 - H 6 / 47. BD*( 1) C 1 - H 3 2.63 1.16 0.049 6. CR ( 1) C 1 / 49. BD*( 1) C 1 - O 5 1.01 10.42 0.092 7. CR ( 1) O 5 / 10. RY*( 1) C 1 1.23 19.90 0.140 8. LP ( 1) O 5 / 10. RY*( 1) C 1 2.10 1.52 0.051 8. LP ( 1) O 5 / 42. RY*( 1) H 6 0.56 1.35 0.025 8. LP ( 1) O 5 / 44. RY*( 3) H 6 0.78 2.97 0.043 8. LP ( 1) O 5 / 46. BD*( 1) C 1 - H 2 1.25 1.03 0.032 8. LP ( 1) O 5 / 47. BD*( 1) C 1 - H 3 1.53 1.05 0.036 8. LP ( 1) O 5 / 48. BD*( 1) C 1 - H 4 1.24 1.03 0.032 9. LP ( 2) O 5 / 11. RY*( 2) C 1 1.26 2.50 0.051 9. LP ( 2) O 5 / 43. RY*( 2) H 6 1.90 2.58 0.063 9. LP ( 2) O 5 / 46. BD*( 1) C 1 - H 2 6.40 0.73 0.061 9. LP ( 2) O 5 / 48. BD*( 1) C 1 - H 4 6.41 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 1.99197 -0.50625 50(v),33(v) 3. BD ( 1) C 1 - H 4 1.99819 -0.51005 32(v) 4. BD ( 1) C 1 - O 5 1.99880 -0.79579 5. BD ( 1) O 5 - H 6 1.99066 -0.69304 47(v),12(v) 6. CR ( 1) C 1 1.99948 -10.11726 49(g) 7. CR ( 1) O 5 1.99985 -18.96235 10(v) 8. LP ( 1) O 5 1.98356 -0.58888 10(v),47(v),46(v),48(v) 44(v),42(v) 9. LP ( 2) O 5 1.96073 -0.28124 48(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 0.00083 0.62712 25. RY*( 2) H 3 0.00011 2.31032 26. RY*( 3) H 3 0.00005 2.38080 27. RY*( 4) H 3 0.00002 2.88715 28. RY*( 1) H 4 0.00155 0.65872 29. RY*( 2) H 4 0.00012 2.30118 30. RY*( 3) H 4 0.00006 2.28963 31. RY*( 4) H 4 0.00001 2.93483 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 0.01211 0.46592 48. BD*( 1) C 1 - H 4 0.02195 0.44582 49. BD*( 1) C 1 - O 5 0.00069 0.30257 50. BD*( 1) O 5 - H 6 0.00618 0.46844 ------------------------------- Total Lewis 17.92143 ( 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 --- -0.0021 -0.0007 -0.0003 0.6106 8.4327 9.6526 Low frequencies --- 338.2155 1061.7121 1094.7370 Diagonal vibrational polarizability: 3.5029911 0.2541874 29.5814721 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 -- 338.2128 1061.7120 1094.7370 Red. masses -- 1.0693 1.9218 1.8655 Frc consts -- 0.0721 1.2763 1.3173 IR Inten -- 124.5878 118.6326 4.1937 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 0.00 0.00 0.30 0.64 -0.15 0.00 -0.37 0.14 0.00 4 1 -0.06 -0.22 -0.10 -0.15 -0.21 -0.03 0.42 0.17 0.04 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 1385.3953 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 0.00 0.00 -0.27 0.42 -0.04 0.00 0.61 -0.30 0.00 4 1 0.64 -0.11 -0.19 -0.14 -0.19 -0.11 0.43 0.27 -0.04 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 2988.3967 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 0.00 0.00 -0.73 -0.19 0.08 0.00 -0.10 -0.24 0.00 4 1 -0.31 -0.37 -0.06 0.35 -0.43 -0.41 -0.22 0.32 -0.56 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 -- 3033.9910 3122.0245 3825.0480 Red. masses -- 1.1051 1.0962 1.0665 Frc consts -- 5.9937 6.2954 9.1937 IR Inten -- 82.7285 34.2206 13.2216 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 0.00 0.00 0.03 0.36 0.90 0.00 0.00 -0.01 0.00 4 1 -0.22 0.35 -0.57 -0.05 0.06 -0.14 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 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 0.645927D-13 -13.189817 -30.370676 Total V=0 0.284463D+11 10.454026 24.071286 Vib (Bot) 0.287307D-23 -23.541654 -54.206662 Vib (Bot) 1 0.549637D+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 -0.000017075 0.000026344 0.000009801 2 1 0.000003263 -0.000018404 0.000010303 3 1 0.000015627 -0.000013890 -0.000019865 4 1 -0.000000010 -0.000019647 0.000009759 5 8 0.000002327 -0.000002910 0.000006718 6 1 -0.000004131 0.000028507 -0.000016715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028507 RMS 0.000014941 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037775 RMS 0.000019885 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 0.00329 0.34347 R3 0.00451 0.00330 0.32248 R4 0.01820 0.01226 0.01821 0.35949 R5 -0.00014 -0.00186 -0.00014 -0.00361 0.52546 A1 0.00795 0.00629 -0.00573 -0.02792 -0.00048 A2 0.00843 -0.00479 0.00843 -0.02845 0.00123 A3 -0.00187 -0.00445 -0.00434 0.02538 -0.00394 A4 -0.00573 0.00629 0.00795 -0.02792 -0.00048 A5 -0.00434 0.00231 -0.00434 0.02948 0.00790 A6 -0.00434 -0.00445 -0.00187 0.02539 -0.00393 A7 0.00004 0.00309 0.00004 0.05217 0.01617 D1 -0.00036 -0.00665 0.00678 0.00074 -0.00224 D2 0.00553 0.00000 -0.00554 0.00000 0.00000 D3 -0.00678 0.00666 0.00035 -0.00074 0.00224 A1 A2 A3 A4 A5 A1 0.07274 A2 0.00478 0.07518 A3 -0.03591 -0.04126 0.13727 A4 0.00400 0.00478 -0.00109 0.07274 A5 -0.03931 -0.00047 -0.03005 -0.03932 0.13855 A6 -0.00109 -0.04126 -0.03425 -0.03591 -0.03005 A7 -0.00541 0.00158 -0.00588 -0.00541 0.02101 D1 -0.02217 0.01811 0.00367 -0.00020 -0.02365 D2 0.02121 0.00000 0.01903 -0.02121 0.00001 D3 0.00019 -0.01811 -0.02130 0.02217 0.02366 A6 A7 D1 D2 D3 A6 0.13728 A7 -0.00587 0.18505 D1 0.02130 -0.00350 0.02905 D2 -0.01903 0.00000 -0.01127 0.02569 D3 -0.00367 0.00351 -0.01451 -0.01126 0.02906 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= 68.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023968 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 2.06550 0.00002 0.00000 0.00003 0.00003 2.06554 R3 2.07975 0.00000 0.00000 -0.00001 -0.00001 2.07974 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 1.88320 0.00003 0.00000 0.00019 0.00019 1.88339 A2 1.88946 0.00001 0.00000 0.00005 0.00005 1.88952 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 1.86583 -0.00002 0.00000 -0.00011 -0.00011 1.86571 A6 1.96921 -0.00002 0.00000 -0.00014 -0.00014 1.96907 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 3.14096 0.00000 0.00000 0.00063 0.00063 3.14159 D3 -1.07482 0.00001 0.00000 0.00070 0.00070 -1.07412 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000524 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-1.609875D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 -DE/DX = 0.0 ! ! R2 R(1,3) 1.093 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4181 -DE/DX = 0.0 ! ! R5 R(5,6) 0.9652 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8992 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2583 -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) 106.9041 -DE/DX = 0.0 ! ! A6 A(4,1,5) 112.8274 -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) 179.9639 -DE/DX = 0.0 ! ! D3 D(4,1,5,6) -61.5824 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-105|Freq|RB3LYP|6-31G(d,p)|C1H4O1|AMS1015|0 3-Mar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||Title Card Required||0,1|C,-0.3898527955,3.4193825098, 0.8910968979|H,-0.0328347837,3.9840311376,1.7656954515|H,-0.0172279595 ,3.9194259983,-0.0065625475|H,-1.4891710587,3.4687116869,0.8741139651| O,0.1017975272,2.089678112,0.8565515831|H,-0.2202047897,1.6365162954,1 .6455869698||Version=EM64W-G09RevD.01|State=1-A|HF=-115.7239644|RMSD=4 .208e-010|RMSF=1.494e-005|ZeroPoint=0.0514033|Thermal=0.054705|Dipole= -0.3761093,0.2172389,0.4895846|DipoleDeriv=0.4380887,-0.1409279,0.0501 528,-0.1508486,0.7949542,0.0288193,0.0558391,0.0127381,0.3201864,-0.00 7335,-0.0190257,-0.0797846,-0.0176938,-0.1169263,-0.0874074,-0.0678747 ,-0.1341443,-0.126803,0.0326477,-0.0258374,0.0654598,-0.0122782,-0.018 3452,0.0674304,0.0576112,0.089556,-0.0822712,-0.2426493,0.061746,-0.01 77,0.0195111,-0.0457404,0.0082862,-0.0059538,-0.0118185,0.0372536,-0.5 191936,0.1290545,-0.1261845,0.150692,-0.8691516,-0.0619865,-0.1385948, -0.0267425,-0.3084731,0.2984415,-0.0050095,0.1080565,0.0106176,0.25520 93,0.044858,0.0989729,0.0704111,0.1601073|Polar=14.7586113,-0.3895196, 17.4374784,-0.5343437,-1.1831738,15.8531867|PG=C01 [X(C1H4O1)]|NImag=0 ||0.55452167,0.03231223,0.49801753,-0.01535052,-0.01895694,0.59263889, -0.08468654,-0.04081044,-0.07104143,0.08243718,-0.04067483,-0.10272212 ,-0.08802341,0.04003447,0.12389934,-0.06898276,-0.09076906,-0.21385958 ,0.07513352,0.10666316,0.22509375,-0.08681255,-0.04461355,0.08259970,0 .00499079,0.00521804,-0.01110262,0.08573210,-0.03846729,-0.09398313,0. 08707655,0.00576720,0.00900319,-0.01215986,0.04047990,0.11787874,0.079 04470,0.09711723,-0.23727565,0.01036477,0.01028419,-0.02050662,-0.0856 2318,-0.10672511,0.24917621,-0.29452609,-0.00477328,-0.00404583,-0.010 69686,-0.00248863,0.00032554,-0.01030276,-0.00163763,-0.00089620,0.322 34082,-0.00766995,-0.05200894,0.00134945,-0.01479121,0.00280649,0.0008 8930,-0.01348109,0.00168189,-0.00183542,-0.00669363,0.06079045,-0.0045 0391,-0.00042369,-0.05471954,-0.02761856,-0.00146666,0.00034772,0.0277 3507,0.00036506,0.00210593,0.00417381,0.00097278,0.04829157,-0.0907299 1,0.04392859,0.02129870,0.00798831,-0.00217454,0.00365111,0.00646154,- 0.00857923,-0.00249719,-0.00755718,0.04204559,0.00157953,0.15690070,0. 06861231,-0.22377604,-0.01868978,0.01110247,-0.03440460,-0.00463378,0. 00880428,-0.02779974,0.00278685,0.01528116,-0.01533514,0.00055104,-0.0 2500798,0.43425032,0.00700730,0.02170645,-0.08619380,0.01311585,-0.025 94907,0.00753656,-0.01254994,0.03119629,0.00435928,-0.00008229,-0.0001 7890,0.00401992,-0.16697976,-0.18386765,0.42556026,0.00223342,0.013956 45,-0.01346062,-0.00003288,0.00008549,0.00097521,-0.00006912,0.0024370 4,-0.00039289,0.00074208,0.00059029,-0.00136594,-0.07306346,-0.0787922 6,0.15948884,0.07018996,-0.01411248,-0.02552730,0.03724414,-0.00130250 ,0.00141771,0.00001024,0.00359242,-0.00678094,-0.00162773,0.00031200,0 .00206525,0.00000147,-0.05021243,-0.13293480,0.15709287,0.06172299,0.1 6176008,0.00278519,-0.00867398,-0.00059031,0.00004585,-0.00150821,0.00 138817,-0.00105902,0.00024707,0.00214085,0.00052497,-0.00119721,-0.000 04560,0.14294761,0.20385333,-0.35528222,-0.14524460,-0.19272099,0.3523 8910||0.00001708,-0.00002634,-0.00000980,-0.00000326,0.00001840,-0.000 01030,-0.00001563,0.00001389,0.00001987,0.00000001,0.00001965,-0.00000 976,-0.00000233,0.00000291,-0.00000672,0.00000413,-0.00002851,0.000016 72|||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 03 14:11:56 2016.