Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1704. 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 20-Feb-2017 ****************************************** %chk=H:\1styearlab\yru_methanal_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; -------- Methanal -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.49536 -0.60372 0. H 1.02852 -1.53142 0. H -0.57464 -0.60372 0. O 1.1224 0.48734 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495356 -0.603715 0.000000 2 1 0 1.028520 -1.531420 0.000000 3 1 0 -0.574644 -0.603715 0.000000 4 8 0 1.122396 0.487335 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 O 1.258400 2.020937 2.017508 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000199 0.562211 0.000000 2 1 0 0.924720 1.100877 0.000000 3 1 0 -0.927506 1.095374 0.000000 4 8 0 0.000199 -0.696189 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 292.3297840 36.5731199 32.5062871 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.5982777181 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 40 RedAO= T EigKep= 1.34D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1225694. 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) = -114.497845436 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16726 -10.28657 -1.03085 -0.65017 -0.50067 Alpha occ. eigenvalues -- -0.43783 -0.38084 -0.26775 Alpha virt. eigenvalues -- -0.05554 0.11009 0.18451 0.21007 0.51215 Alpha virt. eigenvalues -- 0.58719 0.62590 0.64327 0.82676 0.85025 Alpha virt. eigenvalues -- 0.89680 0.95911 1.05911 1.36033 1.36358 Alpha virt. eigenvalues -- 1.45039 1.70516 1.81501 1.82017 1.97737 Alpha virt. eigenvalues -- 1.99221 2.08215 2.23874 2.57190 2.57752 Alpha virt. eigenvalues -- 2.73872 2.77763 2.89299 3.36474 3.50458 Alpha virt. eigenvalues -- 3.67939 4.25005 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16726 -10.28657 -1.03085 -0.65017 -0.50067 1 1 C 1S 0.00003 0.99277 -0.11256 -0.16721 0.00005 2 2S 0.00060 0.04841 0.21995 0.35289 -0.00015 3 2PX 0.00000 0.00000 -0.00006 -0.00003 0.45212 4 2PY -0.00013 -0.00057 -0.17206 0.21080 0.00116 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00216 -0.00836 0.08573 0.30628 0.00002 7 3PX 0.00000 0.00000 0.00008 -0.00001 0.14438 8 3PY 0.00166 -0.00143 0.01352 0.07754 0.00018 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00004 -0.00925 -0.02165 0.00604 -0.00011 11 4YY -0.00054 -0.00871 0.02252 -0.02137 0.00009 12 4ZZ 0.00000 -0.00985 -0.01761 -0.01302 0.00001 13 4XY 0.00000 0.00000 -0.00001 0.00007 0.00836 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00003 -0.00052 0.03506 0.18753 0.21367 17 2S -0.00017 0.00221 -0.00275 0.07401 0.15487 18 3PX 0.00004 0.00011 -0.00502 -0.01295 -0.00531 19 3PY 0.00005 0.00013 -0.00517 -0.00432 -0.00661 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00003 -0.00052 0.03523 0.18699 -0.21372 22 2S -0.00016 0.00221 -0.00258 0.07375 -0.15477 23 3PX -0.00004 -0.00011 0.00508 0.01294 -0.00533 24 3PY 0.00006 0.00012 -0.00513 -0.00423 0.00656 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 O 1S 0.99287 -0.00015 -0.19676 0.08923 -0.00032 27 2S 0.02595 0.00010 0.43728 -0.20603 0.00071 28 2PX 0.00000 0.00000 0.00000 -0.00009 0.24043 29 2PY 0.00106 -0.00006 0.15386 0.09152 -0.00115 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S 0.01130 -0.00070 0.39647 -0.25071 0.00125 32 3PX 0.00000 0.00000 -0.00004 -0.00005 0.12866 33 3PY 0.00087 -0.00129 0.05412 0.05347 -0.00057 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XX -0.00778 0.00006 -0.00954 0.00066 -0.00001 36 4YY -0.00750 -0.00049 0.01174 0.01479 -0.00009 37 4ZZ -0.00781 0.00021 -0.00406 -0.00229 0.00001 38 4XY 0.00000 0.00000 0.00000 -0.00001 0.01960 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O V V Eigenvalues -- -0.43783 -0.38084 -0.26775 -0.05554 0.11009 1 1 C 1S -0.02905 0.00000 -0.00008 0.00000 -0.13010 2 2S 0.08464 0.00000 0.00008 0.00000 0.22408 3 2PX 0.00129 0.00000 -0.13944 0.00000 -0.00009 4 2PY -0.36802 0.00000 0.00029 0.00000 0.23406 5 2PZ 0.00000 0.35714 0.00000 0.49633 0.00000 6 3S 0.04521 0.00000 0.00054 0.00000 1.93324 7 3PX 0.00057 0.00000 0.05967 0.00000 -0.00111 8 3PY -0.09304 0.00000 0.00081 0.00000 0.65023 9 3PZ 0.00000 0.22149 0.00000 0.54843 0.00000 10 4XX -0.01807 0.00000 0.00008 0.00000 -0.02378 11 4YY 0.01043 0.00000 -0.00017 0.00000 -0.01176 12 4ZZ -0.00567 0.00000 0.00000 0.00000 -0.00107 13 4XY -0.00006 0.00000 -0.04853 0.00000 -0.00002 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.02588 0.00000 0.02966 0.00000 16 2 H 1S -0.07984 0.00000 -0.16263 0.00000 -0.08428 17 2S -0.08256 0.00000 -0.26254 0.00000 -1.41751 18 3PX 0.00388 0.00000 0.00164 0.00000 -0.01027 19 3PY -0.00359 0.00000 0.00055 0.00000 0.00057 20 3PZ 0.00000 0.00709 0.00000 0.01845 0.00000 21 3 H 1S -0.08021 0.00000 0.16300 0.00000 -0.08442 22 2S -0.08288 0.00000 0.26238 0.00000 -1.41505 23 3PX -0.00387 0.00000 0.00174 0.00000 0.01023 24 3PY -0.00358 0.00000 -0.00051 0.00000 0.00064 25 3PZ 0.00000 0.00709 0.00000 0.01840 0.00000 26 4 O 1S 0.08453 0.00000 0.00001 0.00000 0.00172 27 2S -0.16521 0.00000 -0.00016 0.00000 -0.00851 28 2PX 0.00114 0.00000 0.60919 0.00000 -0.00046 29 2PY 0.51877 0.00000 -0.00078 0.00000 -0.07025 30 2PZ 0.00000 0.50486 0.00000 -0.44270 0.00000 31 3S -0.39878 0.00000 0.00047 0.00000 0.03762 32 3PX 0.00064 0.00000 0.43280 0.00000 -0.00048 33 3PY 0.26294 0.00000 -0.00034 0.00000 -0.06249 34 3PZ 0.00000 0.31938 0.00000 -0.44479 0.00000 35 4XX 0.00484 0.00000 -0.00002 0.00000 -0.00875 36 4YY 0.03596 0.00000 -0.00004 0.00000 0.00535 37 4ZZ 0.00261 0.00000 -0.00004 0.00000 0.00366 38 4XY 0.00008 0.00000 0.01918 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.03180 0.00000 -0.00144 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.18451 0.21007 0.51215 0.58719 0.62590 1 1 C 1S -0.00101 0.06406 0.00000 -0.08301 0.00041 2 2S 0.00093 -0.03822 0.00000 -0.20284 -0.00072 3 2PX 0.51546 0.00860 0.00000 -0.00015 -0.69127 4 2PY -0.00212 0.15473 0.00000 -0.79478 0.00369 5 2PZ 0.00000 0.00000 -1.03216 0.00000 0.00000 6 3S 0.02056 -1.49444 0.00000 1.18280 -0.00777 7 3PX 1.41631 0.02388 0.00000 0.00390 2.38807 8 3PY -0.02346 1.81251 0.00000 1.13361 0.00583 9 3PZ 0.00000 0.00000 1.17353 0.00000 0.00000 10 4XX 0.00045 -0.02479 0.00000 -0.10943 0.00044 11 4YY -0.00044 0.01980 0.00000 -0.13559 0.00013 12 4ZZ 0.00023 -0.01139 0.00000 0.09008 -0.00057 13 4XY -0.00110 -0.00004 0.00000 -0.00085 -0.03777 14 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.02102 0.00000 0.00000 16 2 H 1S -0.00653 -0.00205 0.00000 -0.44475 -0.33441 17 2S -1.68680 -0.14185 0.00000 -0.25892 -1.06442 18 3PX -0.00342 -0.01070 0.00000 -0.00540 0.05307 19 3PY -0.00971 0.01544 0.00000 -0.00003 -0.01329 20 3PZ 0.00000 0.00000 -0.00756 0.00000 0.00000 21 3 H 1S 0.00643 -0.00350 0.00000 -0.43934 0.33632 22 2S 1.69204 -0.07865 0.00000 -0.25709 1.06618 23 3PX -0.00383 0.01036 0.00000 0.00566 0.05324 24 3PY 0.00907 0.01564 0.00000 0.00025 0.01373 25 3PZ 0.00000 0.00000 -0.00761 0.00000 0.00000 26 4 O 1S 0.00170 -0.10901 0.00000 0.03359 -0.00043 27 2S -0.00211 0.10348 0.00000 -0.29346 0.00221 28 2PX -0.15022 -0.00208 0.00000 -0.00230 -0.37753 29 2PY -0.00423 0.24309 0.00000 -0.28424 0.00080 30 2PZ 0.00000 0.00000 -0.04684 0.00000 0.00000 31 3S -0.02719 1.94477 0.00000 0.45198 0.00455 32 3PX -0.33762 -0.00528 0.00000 0.00015 -0.20190 33 3PY -0.01309 0.88947 0.00000 -0.17769 0.00467 34 3PZ 0.00000 0.00000 -0.13267 0.00000 0.00000 35 4XX 0.00099 -0.06841 0.00000 -0.09935 0.00065 36 4YY -0.00004 -0.00425 0.00000 0.04902 0.00011 37 4ZZ 0.00088 -0.06584 0.00000 -0.06996 0.00027 38 4XY 0.00793 0.00015 0.00000 0.00028 -0.01298 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 -0.06672 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.64327 0.82676 0.85025 0.89680 0.95911 1 1 C 1S 0.00044 -0.00046 0.05479 0.00641 0.00000 2 2S -0.93821 0.00164 -0.34363 -1.50126 0.00000 3 2PX -0.00061 0.72059 0.00900 0.00023 0.00000 4 2PY 0.58117 0.00886 -0.41383 -0.27236 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.05867 6 3S 1.51578 -0.01563 1.45955 3.12685 0.00000 7 3PX -0.00345 -1.40216 -0.01698 -0.00228 0.00000 8 3PY -0.36257 -0.00927 0.34732 0.56104 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.42735 10 4XX -0.23105 0.00067 0.05198 0.09668 0.00000 11 4YY 0.06737 -0.00311 0.20656 -0.15867 0.00000 12 4ZZ 0.00002 0.00086 -0.12246 -0.08994 0.00000 13 4XY -0.00020 -0.24353 -0.00274 0.00114 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00009 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00008 16 2 H 1S -0.43237 -0.69491 0.30874 0.41934 0.00000 17 2S 0.00371 1.52475 -0.70759 -1.35049 0.00000 18 3PX -0.04642 -0.05829 0.04182 0.08112 0.00000 19 3PY 0.02141 -0.07985 0.04421 0.01585 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03149 21 3 H 1S -0.43486 0.68924 0.32667 0.41657 0.00000 22 2S 0.00166 -1.50918 -0.74307 -1.34848 0.00000 23 3PX 0.04626 -0.05780 -0.04309 -0.08115 0.00000 24 3PY 0.02155 0.07895 0.04608 0.01512 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03100 26 4 O 1S -0.01863 -0.00028 0.00532 0.00347 0.00000 27 2S -0.07930 0.00801 -0.49930 0.35071 0.00000 28 2PX 0.00008 -0.19633 -0.00440 0.00044 0.00000 29 2PY 0.35054 -0.00678 0.64119 -0.24010 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 -0.95147 31 3S -0.15704 -0.00971 0.56338 -0.85086 0.00000 32 3PX 0.00095 0.22473 0.00456 -0.00011 0.00000 33 3PY -0.04804 0.01532 -1.11138 0.32250 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 1.21443 35 4XX -0.01033 0.00267 -0.17377 0.12801 0.00000 36 4YY -0.19809 0.00284 -0.23658 0.09254 0.00000 37 4ZZ 0.02335 0.00264 -0.16858 0.16479 0.00000 38 4XY -0.00002 0.11148 0.00152 -0.00019 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 40 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02581 21 22 23 24 25 V V V V V Eigenvalues -- 1.05911 1.36033 1.36358 1.45039 1.70516 1 1 C 1S 0.00011 -0.01961 0.00000 0.00000 -0.02526 2 2S -0.00183 0.06084 0.00000 0.00000 -0.22370 3 2PX -0.22306 -0.00103 0.00000 0.00000 0.00138 4 2PY -0.00103 0.15949 0.00000 0.00000 -0.00992 5 2PZ 0.00000 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0.00000 23 3PX -0.00024 0.00281 0.00126 0.00150 0.00000 24 3PY -0.00008 0.00088 0.00139 0.00008 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00082 26 4 O 1S 0.00000 -0.00014 0.00000 -0.00158 0.00000 27 2S -0.00012 0.00286 0.00000 0.02825 0.00000 28 2PX 0.00000 0.00000 0.00365 0.00000 0.00000 29 2PY -0.00138 0.04039 0.00000 0.10233 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.02767 31 3S 0.00098 -0.02438 0.00000 -0.01662 0.00000 32 3PX 0.00000 0.00000 -0.00114 0.00000 0.00000 33 3PY -0.00671 0.05918 0.00000 0.05543 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.05971 35 4XX 0.00000 -0.00035 0.00000 0.00000 0.00000 36 4YY -0.00085 0.00839 0.00000 0.01082 0.00000 37 4ZZ 0.00000 -0.00036 0.00000 0.00026 0.00000 38 4XY 0.00000 0.00000 0.00283 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00520 6 7 8 9 10 6 3S 0.20655 7 3PX 0.00000 0.04881 8 3PY 0.00000 0.00000 0.02971 9 3PZ 0.00000 0.00000 0.00000 0.09812 10 4XX -0.00094 0.00000 0.00000 0.00000 0.00183 11 4YY -0.00513 0.00000 0.00000 0.00000 -0.00048 12 4ZZ -0.00715 0.00000 0.00000 0.00000 0.00033 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04371 0.01883 0.01162 0.00000 0.00137 17 2S 0.02646 0.00665 0.00770 0.00000 0.00162 18 3PX 0.00127 -0.00003 0.00031 0.00000 0.00002 19 3PY 0.00034 0.00020 -0.00002 0.00000 -0.00009 20 3PZ 0.00000 0.00000 0.00000 0.00066 0.00000 21 3 H 1S 0.04371 0.01896 0.01159 0.00000 0.00143 22 2S 0.02674 0.00677 0.00784 0.00000 0.00169 23 3PX 0.00127 -0.00003 0.00031 0.00000 0.00002 24 3PY 0.00033 0.00020 -0.00002 0.00000 -0.00009 25 3PZ 0.00000 0.00000 0.00000 0.00066 0.00000 26 4 O 1S 0.00114 0.00000 0.00035 0.00000 0.00000 27 2S -0.01803 0.00000 -0.00483 0.00000 -0.00069 28 2PX 0.00000 0.02088 0.00000 0.00000 0.00000 29 2PY 0.01856 0.00000 0.00753 0.00000 -0.00155 30 2PZ 0.00000 0.00000 0.00000 0.03285 0.00000 31 3S -0.06492 0.00000 -0.02956 0.00000 -0.00129 32 3PX 0.00000 0.04610 0.00000 0.00000 0.00000 33 3PY 0.03337 0.00000 0.00354 0.00000 -0.00461 34 3PZ 0.00000 0.00000 0.00000 0.07344 0.00000 35 4XX -0.00022 0.00000 0.00050 0.00000 0.00003 36 4YY 0.00548 0.00000 0.00173 0.00000 -0.00031 37 4ZZ -0.00053 0.00000 0.00045 0.00000 0.00000 38 4XY 0.00000 0.00134 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00238 0.00000 11 12 13 14 15 11 4YY 0.00230 12 4ZZ -0.00006 0.00122 13 4XY 0.00000 0.00000 0.00485 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 16 2 H 1S -0.00170 -0.00065 0.00507 0.00000 0.00000 17 2S -0.00187 -0.00034 0.00168 0.00000 0.00000 18 3PX -0.00010 -0.00005 0.00007 0.00000 0.00000 19 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 21 3 H 1S -0.00172 -0.00065 0.00503 0.00000 0.00000 22 2S -0.00195 -0.00033 0.00166 0.00000 0.00000 23 3PX -0.00010 -0.00005 0.00007 0.00000 0.00000 24 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 26 4 O 1S -0.00059 0.00000 0.00000 0.00000 0.00000 27 2S 0.00788 -0.00037 0.00000 0.00000 0.00000 28 2PX 0.00000 0.00000 0.00834 0.00000 0.00000 29 2PY 0.00488 -0.00087 0.00000 0.00000 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00395 31 3S 0.00800 -0.00065 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.00961 0.00000 0.00000 33 3PY 0.00256 -0.00258 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00399 35 4XX -0.00007 0.00001 0.00000 0.00000 0.00000 36 4YY 0.00033 -0.00023 0.00000 0.00000 0.00000 37 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00056 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00060 16 17 18 19 20 16 2 H 1S 0.22974 17 2S 0.12660 0.21043 18 3PX 0.00000 0.00000 0.00048 19 3PY 0.00000 0.00000 0.00000 0.00020 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 21 3 H 1S -0.00080 -0.01465 0.00004 0.00000 0.00000 22 2S -0.01461 -0.05998 0.00000 0.00000 0.00000 23 3PX 0.00004 0.00000 0.00001 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S -0.00006 -0.00043 0.00000 0.00000 0.00000 28 2PX -0.00025 -0.00714 0.00000 0.00001 0.00000 29 2PY -0.00019 -0.00412 0.00000 0.00002 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S -0.00010 0.00583 0.00001 -0.00004 0.00000 32 3PX -0.00529 -0.02779 0.00000 0.00008 0.00000 33 3PY -0.00219 -0.01031 -0.00001 0.00028 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 35 4XX -0.00001 -0.00007 0.00000 0.00000 0.00000 36 4YY 0.00001 -0.00054 0.00000 0.00001 0.00000 37 4ZZ 0.00000 -0.00006 0.00000 0.00000 0.00000 38 4XY 0.00004 -0.00020 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.22978 22 2S 0.12664 0.21023 23 3PX 0.00000 0.00000 0.00048 24 3PY 0.00000 0.00000 0.00000 0.00020 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 26 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S -0.00006 -0.00045 0.00000 0.00000 0.00000 28 2PX -0.00025 -0.00720 0.00000 0.00001 0.00000 29 2PY -0.00020 -0.00416 0.00000 0.00002 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S -0.00011 0.00591 0.00001 -0.00004 0.00000 32 3PX -0.00536 -0.02798 0.00000 0.00008 0.00000 33 3PY -0.00220 -0.01039 -0.00001 0.00028 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 35 4XX -0.00001 -0.00007 0.00000 0.00000 0.00000 36 4YY 0.00001 -0.00055 0.00000 0.00001 0.00000 37 4ZZ 0.00000 -0.00007 0.00000 0.00000 0.00000 38 4XY 0.00004 -0.00020 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 O 1S 2.07923 27 2S -0.04329 0.52327 28 2PX 0.00000 0.00000 0.85785 29 2PY 0.00000 0.00000 0.00000 0.60235 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.50977 31 3S -0.04111 0.44475 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.29549 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.15008 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.16173 35 4XX -0.00036 -0.00581 0.00000 0.00000 0.00000 36 4YY -0.00036 -0.00443 0.00000 0.00000 0.00000 37 4ZZ -0.00047 -0.00212 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3S 0.75841 32 3PX 0.00000 0.40773 33 3PY 0.00000 0.00000 0.14985 34 3PZ 0.00000 0.00000 0.00000 0.20401 35 4XX -0.00834 0.00000 0.00000 0.00000 0.00035 36 4YY -0.01884 0.00000 0.00000 0.00000 0.00009 37 4ZZ -0.00303 0.00000 0.00000 0.00000 0.00007 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4YY 0.00341 37 4ZZ 0.00005 0.00018 38 4XY 0.00000 0.00000 0.00150 39 4XZ 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00202 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.74277 3 2PX 0.77926 4 2PY 0.72892 5 2PZ 0.43945 6 3S 0.49783 7 3PX 0.23359 8 3PY 0.10375 9 3PZ 0.29823 10 4XX -0.00940 11 4YY 0.00790 12 4ZZ -0.02669 13 4XY 0.03695 14 4XZ 0.00000 15 4YZ 0.00977 16 2 H 1S 0.55016 17 2S 0.33756 18 3PX 0.00731 19 3PY 0.00327 20 3PZ 0.00163 21 3 H 1S 0.55022 22 2S 0.33770 23 3PX 0.00734 24 3PY 0.00322 25 3PZ 0.00163 26 4 O 1S 1.99283 27 2S 0.92632 28 2PX 1.17137 29 2PY 0.91370 30 2PZ 0.73598 31 3S 1.01488 32 3PX 0.69152 33 3PY 0.41557 34 3PZ 0.50309 35 4XX -0.01425 36 4YY 0.00424 37 4ZZ -0.00561 38 4XY 0.00593 39 4XZ 0.00000 40 4YZ 0.01021 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.614454 0.348106 0.348785 0.522819 2 H 0.348106 0.694156 -0.089952 -0.052386 3 H 0.348785 -0.089952 0.694074 -0.052788 4 O 0.522819 -0.052386 -0.052788 7.948146 Mulliken charges: 1 1 C 0.165835 2 H 0.100076 3 H 0.099880 4 O -0.365791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.365791 4 O -0.365791 Electronic spatial extent (au): = 61.0352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 2.4181 Z= 0.0000 Tot= 2.4181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2924 YY= -11.8104 ZZ= -11.4348 XY= 0.0055 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2201 YY= -0.2978 ZZ= 0.0777 XY= 0.0055 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0039 YYY= -0.8415 ZZZ= 0.0000 XYY= 0.0085 XXY= 0.3248 XXZ= 0.0000 XZZ= 0.0006 YZZ= -0.8106 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.8992 YYYY= -45.1735 ZZZZ= -9.2704 XXXY= -0.0022 XXXZ= 0.0000 YYYX= 0.0137 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.9731 XXZZ= -4.6121 YYZZ= -9.0232 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0005 N-N= 3.059827771806D+01 E-N=-3.296348715014D+02 KE= 1.134273261037D+02 Symmetry A' KE= 1.098471035872D+02 Symmetry A" KE= 3.580222516508D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.167255 29.033266 2 O -10.286574 15.882739 3 O -1.030849 2.656629 4 O -0.650172 1.632773 5 O -0.500672 1.181464 6 O -0.437829 2.315414 7 O -0.380837 1.790111 8 O -0.267755 2.221267 9 V -0.055540 1.870027 10 V 0.110093 1.010963 11 V 0.184511 1.109309 12 V 0.210068 1.457427 13 V 0.512152 2.011513 14 V 0.587191 2.439249 15 V 0.625899 1.892509 16 V 0.643267 2.416753 17 V 0.826755 2.539638 18 V 0.850252 2.748806 19 V 0.896801 2.326846 20 V 0.959110 3.524356 21 V 1.059111 3.097472 22 V 1.360331 2.577199 23 V 1.363582 2.429100 24 V 1.450394 2.612041 25 V 1.705159 2.772898 26 V 1.815013 2.810393 27 V 1.820175 3.163424 28 V 1.977370 3.421260 29 V 1.992211 2.922355 30 V 2.082154 3.475978 31 V 2.238741 3.220545 32 V 2.571898 3.724586 33 V 2.577522 3.594087 34 V 2.738722 3.997094 35 V 2.777628 4.343778 36 V 2.892986 4.671342 37 V 3.364737 5.529332 38 V 3.504581 5.246453 39 V 3.679393 9.966886 40 V 4.250051 9.509212 Total kinetic energy from orbitals= 1.134273261037D+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: Methanal Storage needed: 5044 in NPA, 6551 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99970 -10.18019 2 C 1 S Val( 2S) 1.06564 -0.28700 3 C 1 S Ryd( 3S) 0.00525 0.95211 4 C 1 S Ryd( 4S) 0.00007 3.81691 5 C 1 px Val( 2p) 1.15980 -0.05899 6 C 1 px Ryd( 3p) 0.00017 0.67051 7 C 1 py Val( 2p) 0.83462 -0.03194 8 C 1 py Ryd( 3p) 0.01013 0.49888 9 C 1 pz Val( 2p) 0.71740 -0.15183 10 C 1 pz Ryd( 3p) 0.00236 0.50150 11 C 1 dxy Ryd( 3d) 0.00376 2.61513 12 C 1 dxz Ryd( 3d) 0.00000 1.82056 13 C 1 dyz Ryd( 3d) 0.00180 1.97007 14 C 1 dx2y2 Ryd( 3d) 0.00147 2.41535 15 C 1 dz2 Ryd( 3d) 0.00046 2.22428 16 H 2 S Val( 1S) 0.84634 0.03022 17 H 2 S Ryd( 2S) 0.00305 0.58509 18 H 2 px Ryd( 2p) 0.00051 2.81991 19 H 2 py Ryd( 2p) 0.00011 2.53738 20 H 2 pz Ryd( 2p) 0.00004 2.17579 21 H 3 S Val( 1S) 0.84646 0.03038 22 H 3 S Ryd( 2S) 0.00306 0.58552 23 H 3 px Ryd( 2p) 0.00051 2.82351 24 H 3 py Ryd( 2p) 0.00010 2.53373 25 H 3 pz Ryd( 2p) 0.00004 2.17602 26 O 4 S Cor( 1S) 1.99986 -18.93995 27 O 4 S Val( 2S) 1.74766 -0.91725 28 O 4 S Ryd( 3S) 0.00261 1.30784 29 O 4 S Ryd( 4S) 0.00000 3.48291 30 O 4 px Val( 2p) 1.91315 -0.27504 31 O 4 px Ryd( 3p) 0.00364 1.05807 32 O 4 py Val( 2p) 1.54843 -0.29959 33 O 4 py Ryd( 3p) 0.00042 1.05092 34 O 4 pz Val( 2p) 1.27583 -0.25425 35 O 4 pz Ryd( 3p) 0.00008 0.95612 36 O 4 dxy Ryd( 3d) 0.00186 2.15695 37 O 4 dxz Ryd( 3d) 0.00000 1.81247 38 O 4 dyz Ryd( 3d) 0.00245 2.04558 39 O 4 dx2y2 Ryd( 3d) 0.00089 2.52830 40 O 4 dz2 Ryd( 3d) 0.00026 2.06441 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.19737 1.99970 3.77746 0.02547 5.80263 H 2 0.14995 0.00000 0.84634 0.00371 0.85005 H 3 0.14983 0.00000 0.84646 0.00371 0.85017 O 4 -0.49715 1.99986 6.48508 0.01221 8.49715 ======================================================================= * Total * 0.00000 3.99956 11.95534 0.04509 16.00000 Natural Population -------------------------------------------------------- Core 3.99956 ( 99.9891% of 4) Valence 11.95534 ( 99.6279% of 12) Natural Minimal Basis 15.95491 ( 99.7182% of 16) Natural Rydberg Basis 0.04509 ( 0.2818% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 2.71)3S( 0.01)3p( 0.01)3d( 0.01) H 2 1S( 0.85) H 3 1S( 0.85) O 4 [core]2S( 1.75)2p( 4.74)3d( 0.01) 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 15.89901 0.10099 2 4 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99956 ( 99.989% of 4) Valence Lewis 11.89945 ( 99.162% of 12) ================== ============================ Total Lewis 15.89901 ( 99.369% of 16) ----------------------------------------------------- Valence non-Lewis 0.08081 ( 0.505% of 16) Rydberg non-Lewis 0.02018 ( 0.126% of 16) ================== ============================ Total non-Lewis 0.10099 ( 0.631% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99693) BD ( 1) C 1 - H 2 ( 58.79%) 0.7667* C 1 s( 34.79%)p 1.87( 65.14%)d 0.00( 0.07%) 0.0000 0.5896 0.0177 0.0013 0.7058 -0.0046 0.3914 0.0020 0.0000 0.0000 0.0211 0.0000 0.0000 0.0114 -0.0089 ( 41.21%) 0.6420* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0102 -0.0217 -0.0105 0.0000 2. (1.99692) BD ( 1) C 1 - H 3 ( 58.77%) 0.7666* C 1 s( 34.71%)p 1.88( 65.22%)d 0.00( 0.07%) 0.0000 0.5889 0.0178 0.0013 -0.7077 0.0045 0.3890 0.0020 0.0000 0.0000 -0.0210 0.0000 0.0000 0.0116 -0.0089 ( 41.23%) 0.6421* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0102 0.0218 -0.0103 0.0000 3. (1.99992) BD ( 1) C 1 - O 4 ( 36.08%) 0.6007* C 1 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 -0.0572 0.0000 0.0000 -0.0499 0.0000 0.0000 ( 63.92%) 0.7995* O 4 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0079 0.0000 0.0000 0.0438 0.0000 0.0000 4. (1.99980) BD ( 2) C 1 - O 4 ( 34.52%) 0.5876* C 1 s( 30.67%)p 2.25( 69.12%)d 0.01( 0.20%) -0.0001 -0.5501 0.0637 0.0051 -0.0011 -0.0001 0.8266 0.0890 0.0000 0.0000 0.0001 0.0000 0.0000 0.0407 0.0193 ( 65.48%) 0.8092* O 4 s( 35.75%)p 1.80( 64.18%)d 0.00( 0.07%) 0.0000 -0.5967 0.0376 0.0002 -0.0007 0.0000 -0.8010 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0248 0.0108 5. (1.99970) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99986) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99056) LP ( 1) O 4 s( 64.41%)p 0.55( 35.59%)d 0.00( 0.01%) -0.0002 0.8023 0.0184 0.0001 0.0011 0.0000 -0.5965 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 0.0072 8. (1.91530) LP ( 2) O 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0013 -0.0001 0.0000 -0.9994 -0.0129 -0.0001 0.0000 0.0000 0.0000 -0.0309 0.0000 0.0000 0.0000 0.0000 9. (0.00657) RY*( 1) C 1 s( 27.86%)p 2.59( 72.07%)d 0.00( 0.07%) 0.0000 0.0469 0.5195 -0.0809 0.0002 0.0004 -0.0977 0.8433 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0263 -0.0055 10. (0.00346) RY*( 2) C 1 s( 0.00%)p 1.00( 2.87%)d33.81( 97.13%) 0.0000 0.0000 0.0038 0.0006 0.0283 -0.1671 -0.0001 -0.0016 0.0000 0.0000 -0.9855 0.0000 0.0000 0.0012 0.0004 11. (0.00001) RY*( 3) C 1 s( 0.02%)p10.36( 0.24%)d99.99( 99.74%) 12. (0.00001) RY*( 4) C 1 s( 72.37%)p 0.38( 27.63%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) C 1 s( 99.52%)p 0.00( 0.48%)d 0.00( 0.00%) 15. (0.00000) RY*( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 17. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 97.22%)d 0.03( 2.78%) 18. (0.00000) RY*(10) C 1 s( 0.05%)p 0.22( 0.01%)d99.99( 99.94%) 19. (0.00318) RY*( 1) H 2 s( 98.66%)p 0.01( 1.34%) -0.0079 0.9933 0.1137 -0.0207 0.0000 20. (0.00004) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 21. (0.00003) RY*( 3) H 2 s( 1.31%)p75.11( 98.69%) 22. (0.00001) RY*( 4) H 2 s( 0.08%)p99.99( 99.92%) 23. (0.00319) RY*( 1) H 3 s( 98.64%)p 0.01( 1.36%) -0.0078 0.9931 -0.1145 -0.0232 0.0000 24. (0.00004) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 25. (0.00003) RY*( 3) H 3 s( 1.33%)p73.92( 98.67%) 26. (0.00001) RY*( 4) H 3 s( 0.09%)p99.99( 99.91%) 27. (0.00335) RY*( 1) O 4 s( 0.00%)p 1.00( 99.01%)d 0.01( 0.99%) 0.0000 0.0000 0.0008 -0.0001 0.0097 -0.9950 0.0000 -0.0003 0.0000 0.0000 0.0997 0.0000 0.0000 -0.0004 0.0002 28. (0.00024) RY*( 2) O 4 s( 32.22%)p 2.09( 67.24%)d 0.02( 0.55%) 0.0000 0.0118 0.5619 -0.0791 0.0000 0.0000 0.0332 0.8193 0.0000 0.0000 -0.0019 0.0000 0.0000 0.0610 -0.0416 29. (0.00000) RY*( 3) O 4 s( 67.87%)p 0.47( 32.13%)d 0.00( 0.00%) 30. (0.00000) RY*( 4) O 4 s( 99.57%)p 0.00( 0.42%)d 0.00( 0.00%) 31. (0.00000) RY*( 5) O 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 32. (0.00000) RY*( 6) O 4 s( 0.00%)p 1.00( 1.09%)d90.71( 98.91%) 33. (0.00000) RY*( 7) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 35. (0.00000) RY*( 9) O 4 s( 0.13%)p 2.35( 0.31%)d99.99( 99.56%) 36. (0.00000) RY*(10) O 4 s( 0.05%)p 2.50( 0.14%)d99.99( 99.81%) 37. (0.04045) BD*( 1) C 1 - H 2 ( 41.21%) 0.6420* C 1 s( 34.79%)p 1.87( 65.14%)d 0.00( 0.07%) 0.0000 -0.5896 -0.0177 -0.0013 -0.7058 0.0046 -0.3914 -0.0020 0.0000 0.0000 -0.0211 0.0000 0.0000 -0.0114 0.0089 ( 58.79%) -0.7667* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0102 0.0217 0.0105 0.0000 38. (0.04028) BD*( 1) C 1 - H 3 ( 41.23%) 0.6421* C 1 s( 34.71%)p 1.88( 65.22%)d 0.00( 0.07%) 0.0000 -0.5889 -0.0178 -0.0013 0.7077 -0.0045 -0.3890 -0.0020 0.0000 0.0000 0.0210 0.0000 0.0000 -0.0116 0.0089 ( 58.77%) -0.7666* H 3 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0102 -0.0218 0.0103 0.0000 39. (0.00000) BD*( 1) C 1 - O 4 ( 63.92%) 0.7995* C 1 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) ( 36.08%) -0.6007* O 4 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 40. (0.00009) BD*( 2) C 1 - O 4 ( 65.48%) 0.8092* C 1 s( 30.67%)p 2.25( 69.12%)d 0.01( 0.20%) ( 34.52%) -0.5876* O 4 s( 35.75%)p 1.80( 64.18%)d 0.00( 0.07%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 3. BD ( 1) C 1 - O 4 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 7. LP ( 1) O 4 -- -- 90.0 270.1 -- -- -- -- 8. LP ( 2) O 4 -- -- 90.0 180.0 -- -- -- -- 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 / 27. RY*( 1) O 4 1.51 1.64 0.044 2. BD ( 1) C 1 - H 3 / 27. RY*( 1) O 4 1.51 1.64 0.044 4. BD ( 2) C 1 - O 4 / 9. RY*( 1) C 1 0.78 1.63 0.032 6. CR ( 1) O 4 / 9. RY*( 1) C 1 3.54 19.57 0.235 7. LP ( 1) O 4 / 9. RY*( 1) C 1 7.17 1.37 0.088 7. LP ( 1) O 4 / 37. BD*( 1) C 1 - H 2 0.68 1.20 0.026 7. LP ( 1) O 4 / 38. BD*( 1) C 1 - H 3 0.67 1.20 0.026 8. LP ( 2) O 4 / 10. RY*( 2) C 1 2.35 2.81 0.074 8. LP ( 2) O 4 / 37. BD*( 1) C 1 - H 2 15.04 0.74 0.095 8. LP ( 2) O 4 / 38. BD*( 1) C 1 - H 3 14.98 0.74 0.095 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O) 1. BD ( 1) C 1 - H 2 1.99693 -0.58556 27(v) 2. BD ( 1) C 1 - H 3 1.99692 -0.58506 27(v) 3. BD ( 1) C 1 - O 4 1.99992 -0.38074 4. BD ( 2) C 1 - O 4 1.99980 -0.99608 9(g) 5. CR ( 1) C 1 1.99970 -10.18010 6. CR ( 1) O 4 1.99986 -18.94070 9(v) 7. LP ( 1) O 4 1.99056 -0.73553 9(v),37(v),38(v) 8. LP ( 2) O 4 1.91530 -0.27576 37(v),38(v),10(v) 9. RY*( 1) C 1 0.00657 0.63274 10. RY*( 2) C 1 0.00346 2.53321 11. RY*( 3) C 1 0.00001 2.39992 12. RY*( 4) C 1 0.00001 0.87953 13. RY*( 5) C 1 0.00000 0.51032 14. RY*( 6) C 1 0.00000 3.73164 15. RY*( 7) C 1 0.00000 1.82056 16. RY*( 8) C 1 0.00000 1.96436 17. RY*( 9) C 1 0.00000 0.74512 18. RY*( 10) C 1 0.00000 2.21945 19. RY*( 1) H 2 0.00318 0.58866 20. RY*( 2) H 2 0.00004 2.17579 21. RY*( 3) H 2 0.00003 2.84197 22. RY*( 4) H 2 0.00001 2.50091 23. RY*( 1) H 3 0.00319 0.58966 24. RY*( 2) H 3 0.00004 2.17602 25. RY*( 3) H 3 0.00003 2.83930 26. RY*( 4) H 3 0.00001 2.50298 27. RY*( 1) O 4 0.00335 1.05023 28. RY*( 2) O 4 0.00024 1.35653 29. RY*( 3) O 4 0.00000 1.05588 30. RY*( 4) O 4 0.00000 3.41326 31. RY*( 5) O 4 0.00000 0.95546 32. RY*( 6) O 4 0.00000 2.16551 33. RY*( 7) O 4 0.00000 1.81247 34. RY*( 8) O 4 0.00000 2.04567 35. RY*( 9) O 4 0.00000 2.54445 36. RY*( 10) O 4 0.00000 2.05574 37. BD*( 1) C 1 - H 2 0.04045 0.46577 38. BD*( 1) C 1 - H 3 0.04028 0.46586 39. BD*( 1) C 1 - O 4 0.00000 -0.02788 40. BD*( 2) C 1 - O 4 0.00009 0.51881 ------------------------------- Total Lewis 15.89901 ( 99.3688%) Valence non-Lewis 0.08081 ( 0.5051%) Rydberg non-Lewis 0.02018 ( 0.1261%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046722239 0.082524293 0.000000000 2 1 0.007709528 -0.021257935 0.000000000 3 1 -0.022318921 -0.004455785 0.000000000 4 8 -0.032112846 -0.056810572 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.082524293 RMS 0.034497859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065256872 RMS 0.027518665 Search for a local minimum. Step number 1 out of a maximum of 20 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 A1 A2 R1 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.80209 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.03565 ITU= 0 Eigenvalues --- 0.03565 0.16000 0.16000 0.37230 0.37230 Eigenvalues --- 0.80209 RFO step: Lambda=-8.15606725D-03 EMin= 3.56487681D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02899203 RMS(Int)= 0.00046383 Iteration 2 RMS(Cart)= 0.00047927 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.02227 0.00000 0.05854 0.05854 2.08055 R2 2.02201 0.02232 0.00000 0.05866 0.05866 2.08067 R3 2.37803 -0.06526 0.00000 -0.08054 -0.08054 2.29749 A1 2.09241 -0.00564 0.00000 -0.03352 -0.03352 2.05889 A2 2.09836 0.00227 0.00000 0.01347 0.01347 2.11183 A3 2.09241 0.00337 0.00000 0.02005 0.02005 2.11247 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.065257 0.000450 NO RMS Force 0.027519 0.000300 NO Maximum Displacement 0.044066 0.001800 NO RMS Displacement 0.028810 0.001200 NO Predicted change in Energy=-4.139460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507703 -0.580396 0.000000 2 1 0 1.041453 -1.543343 0.000000 3 1 0 -0.593161 -0.600253 0.000000 4 8 0 1.115633 0.472477 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.100979 0.000000 3 H 1.101043 1.887162 0.000000 4 O 1.215780 2.017184 2.017605 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000019 0.536972 0.000000 2 1 0 0.943716 1.103997 0.000000 3 1 0 -0.943446 1.104637 0.000000 4 8 0 -0.000019 -0.678808 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 281.6072132 38.4938544 33.8647638 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.1372172251 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 40 RedAO= T EigKep= 1.22D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "H:\1styearlab\yru_methanal_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000494 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1225694. 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) = -114.502830006 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011191129 0.019295298 0.000000000 2 1 -0.001241948 -0.005795060 0.000000000 3 1 -0.004350719 -0.003913959 0.000000000 4 8 -0.005598463 -0.009586280 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019295298 RMS 0.007583768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011101195 RMS 0.005422861 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.98D-03 DEPred=-4.14D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6819D-01 Trust test= 1.20D+00 RLast= 1.23D-01 DXMaxT set to 3.68D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.36216 R2 -0.01001 0.36242 R3 0.02627 0.02586 0.73576 A1 0.01379 0.01382 -0.04083 0.15643 A2 -0.00716 -0.00718 0.02134 0.00146 0.15946 A3 -0.00663 -0.00664 0.01949 0.00211 -0.00092 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15881 D1 0.00000 0.03565 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03565 0.14679 0.16005 0.35276 0.37230 Eigenvalues --- 0.74312 RFO step: Lambda=-2.46957610D-04 EMin= 3.56487681D-02 Quartic linear search produced a step of 0.24198. Iteration 1 RMS(Cart)= 0.01476355 RMS(Int)= 0.00026529 Iteration 2 RMS(Cart)= 0.00028098 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.85D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08055 0.00447 0.01417 0.00099 0.01515 2.09570 R2 2.08067 0.00442 0.01420 0.00080 0.01500 2.09567 R3 2.29749 -0.01110 -0.01949 0.00081 -0.01867 2.27882 A1 2.05889 -0.00536 -0.00811 -0.03243 -0.04054 2.01835 A2 2.11183 0.00274 0.00326 0.01760 0.02086 2.13268 A3 2.11247 0.00262 0.00485 0.01483 0.01968 2.13215 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.011101 0.000450 NO RMS Force 0.005423 0.000300 NO Maximum Displacement 0.022926 0.001800 NO RMS Displacement 0.014868 0.001200 NO Predicted change in Energy=-3.547190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.514887 -0.568264 0.000000 2 1 0 1.032540 -1.549034 0.000000 3 1 0 -0.593289 -0.610491 0.000000 4 8 0 1.117490 0.476274 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.108997 0.000000 3 H 1.108981 1.877281 0.000000 4 O 1.205898 2.027088 2.026777 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000019 0.529124 0.000000 2 1 0 0.938509 1.119980 0.000000 3 1 0 -0.938773 1.119471 0.000000 4 8 0 0.000019 -0.676774 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 284.5793230 38.7296231 34.0901483 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2486627279 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 40 RedAO= T EigKep= 1.20D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "H:\1styearlab\yru_methanal_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000091 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1225694. 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) = -114.503190156 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035937 0.000178067 0.000000000 2 1 -0.000229224 -0.001038790 0.000000000 3 1 -0.000798431 -0.000767769 0.000000000 4 8 0.000991718 0.001628492 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628492 RMS 0.000708701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001906159 RMS 0.000961161 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.60D-04 DEPred=-3.55D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.72D-02 DXNew= 6.1922D-01 1.7153D-01 Trust test= 1.02D+00 RLast= 5.72D-02 DXMaxT set to 3.68D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.35757 R2 -0.01469 0.35767 R3 0.01550 0.01560 0.84812 A1 0.02061 0.02068 -0.03884 0.14730 A2 -0.01041 -0.01045 0.01953 0.00593 0.15728 A3 -0.01020 -0.01023 0.01931 0.00678 -0.00320 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15643 D1 0.00000 0.03565 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03565 0.13121 0.16007 0.34871 0.37230 Eigenvalues --- 0.85206 RFO step: Lambda=-1.51068890D-05 EMin= 3.56487681D-02 Quartic linear search produced a step of 0.07881. Iteration 1 RMS(Cart)= 0.00353060 RMS(Int)= 0.00000911 Iteration 2 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.08D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09570 0.00081 0.00119 0.00176 0.00295 2.09865 R2 2.09567 0.00083 0.00118 0.00181 0.00299 2.09866 R3 2.27882 0.00191 -0.00147 0.00311 0.00164 2.28045 A1 2.01835 -0.00100 -0.00319 -0.00421 -0.00741 2.01095 A2 2.13268 0.00045 0.00164 0.00171 0.00335 2.13604 A3 2.13215 0.00055 0.00155 0.00250 0.00405 2.13620 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001906 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.004879 0.001800 NO RMS Displacement 0.003534 0.001200 NO Predicted change in Energy=-9.606329D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515771 -0.566534 0.000000 2 1 0 1.030640 -1.550530 0.000000 3 1 0 -0.593818 -0.613073 0.000000 4 8 0 1.119036 0.478621 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.110558 0.000000 3 H 1.110565 1.875551 0.000000 4 O 1.206764 2.031076 2.031174 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000006 0.529017 0.000000 2 1 0 0.937816 1.123853 0.000000 3 1 0 -0.937735 1.124012 0.000000 4 8 0 -0.000006 -0.677746 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 285.1046808 38.6186440 34.0116245 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2170843398 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 40 RedAO= T EigKep= 1.20D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "H:\1styearlab\yru_methanal_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000056 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=1225694. 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) = -114.503199326 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076100 0.000097124 0.000000000 2 1 -0.000043256 0.000058800 0.000000000 3 1 0.000077537 0.000007369 0.000000000 4 8 -0.000110381 -0.000163292 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163292 RMS 0.000073862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196604 RMS 0.000084896 Search for a local minimum. Step number 4 out of a maximum of 20 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= -9.17D-06 DEPred=-9.61D-06 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 6.1922D-01 3.0424D-02 Trust test= 9.55D-01 RLast= 1.01D-02 DXMaxT set to 3.68D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.36146 R2 -0.01048 0.36220 R3 0.03408 0.03477 0.85525 A1 0.01871 0.01853 -0.04483 0.14582 A2 -0.01027 -0.01022 0.02053 0.00734 0.15631 A3 -0.00844 -0.00831 0.02429 0.00684 -0.00366 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15682 D1 0.00000 0.03565 ITU= 1 1 1 0 Eigenvalues --- 0.03565 0.12869 0.16021 0.35305 0.37231 Eigenvalues --- 0.86361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.99172298D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96342 0.03658 Iteration 1 RMS(Cart)= 0.00014162 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.40D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09865 -0.00007 -0.00011 -0.00007 -0.00018 2.09847 R2 2.09866 -0.00008 -0.00011 -0.00008 -0.00019 2.09847 R3 2.28045 -0.00020 -0.00006 -0.00016 -0.00022 2.28023 A1 2.01095 0.00000 0.00027 -0.00033 -0.00006 2.01089 A2 2.13604 0.00002 -0.00012 0.00025 0.00012 2.13616 A3 2.13620 -0.00001 -0.00015 0.00008 -0.00007 2.13614 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000252 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-3.725829D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1106 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1106 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2068 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 115.2188 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.3859 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.3954 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515771 -0.566534 0.000000 2 1 0 1.030640 -1.550530 0.000000 3 1 0 -0.593818 -0.613073 0.000000 4 8 0 1.119036 0.478621 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.110558 0.000000 3 H 1.110565 1.875551 0.000000 4 O 1.206764 2.031076 2.031174 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000006 0.529017 0.000000 2 1 0 0.937816 1.123853 0.000000 3 1 0 -0.937735 1.124012 0.000000 4 8 0 -0.000006 -0.677746 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 285.1046808 38.6186440 34.0116245 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17003 -10.28952 -1.06085 -0.63678 -0.49430 Alpha occ. eigenvalues -- -0.44941 -0.39919 -0.26816 Alpha virt. eigenvalues -- -0.04309 0.10133 0.18193 0.21797 0.50675 Alpha virt. eigenvalues -- 0.61961 0.62366 0.68737 0.80124 0.82921 Alpha virt. eigenvalues -- 0.87937 0.95784 1.05735 1.36817 1.37523 Alpha virt. eigenvalues -- 1.46693 1.66706 1.80070 1.81203 1.98017 Alpha virt. eigenvalues -- 2.01265 2.10151 2.23914 2.52095 2.61751 Alpha virt. eigenvalues -- 2.70313 2.81119 2.92254 3.24798 3.48574 Alpha virt. eigenvalues -- 3.71683 4.24657 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17003 -10.28952 -1.06085 -0.63678 -0.49430 1 1 C 1S 0.00003 0.99277 -0.11681 -0.16440 0.00000 2 2S 0.00055 0.04852 0.22782 0.34693 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00001 0.43995 4 2PY 0.00008 -0.00091 -0.19028 0.21801 -0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00254 -0.00747 0.08270 0.31020 -0.00001 7 3PX 0.00000 0.00000 0.00000 0.00000 0.15163 8 3PY 0.00193 -0.00179 0.01619 0.08318 -0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00002 -0.00940 -0.02374 0.00596 0.00000 11 4YY -0.00084 -0.00848 0.02354 -0.02011 0.00000 12 4ZZ 0.00000 -0.00988 -0.01961 -0.01214 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00304 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00005 -0.00046 0.02933 0.18278 0.19583 17 2S -0.00019 0.00206 -0.00487 0.07744 0.14390 18 3PX 0.00001 0.00015 -0.00469 -0.01243 -0.00493 19 3PY 0.00004 0.00015 -0.00512 -0.00487 -0.00687 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00005 -0.00046 0.02933 0.18279 -0.19583 22 2S -0.00019 0.00206 -0.00487 0.07744 -0.14391 23 3PX -0.00001 -0.00015 0.00469 0.01243 -0.00493 24 3PY 0.00004 0.00015 -0.00512 -0.00487 0.00687 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 O 1S 0.99282 -0.00021 -0.19661 0.08718 0.00001 27 2S 0.02597 0.00020 0.43401 -0.20076 -0.00002 28 2PX 0.00000 0.00000 0.00000 0.00000 0.28782 29 2PY 0.00123 -0.00004 0.16582 0.10265 0.00003 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S 0.01212 -0.00169 0.37878 -0.24584 -0.00003 32 3PX 0.00000 0.00000 0.00000 0.00000 0.15364 33 3PY 0.00115 -0.00175 0.04990 0.06067 0.00002 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XX -0.00791 0.00011 -0.00949 0.00031 0.00000 36 4YY -0.00741 -0.00043 0.01168 0.01501 0.00000 37 4ZZ -0.00794 0.00026 -0.00432 -0.00230 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.02240 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O V V Eigenvalues -- -0.44941 -0.39919 -0.26816 -0.04309 0.10133 1 1 C 1S -0.02928 0.00000 0.00000 0.00000 -0.13223 2 2S 0.08568 0.00000 0.00000 0.00000 0.22449 3 2PX -0.00003 0.00000 -0.14957 0.00000 -0.00001 4 2PY -0.36150 0.00000 -0.00001 0.00000 0.24601 5 2PZ 0.00000 0.35968 0.00000 0.49546 0.00000 6 3S 0.02534 0.00000 -0.00001 0.00000 1.83547 7 3PX -0.00001 0.00000 0.03429 0.00000 0.00001 8 3PY -0.07763 0.00000 -0.00002 0.00000 0.61799 9 3PZ 0.00000 0.20602 0.00000 0.57449 0.00000 10 4XX -0.01871 0.00000 0.00000 0.00000 -0.02110 11 4YY 0.00715 0.00000 0.00000 0.00000 -0.01494 12 4ZZ -0.00660 0.00000 0.00000 0.00000 0.00058 13 4XY 0.00000 0.00000 -0.05142 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.02862 0.00000 0.03006 0.00000 16 2 H 1S -0.08123 0.00000 -0.18361 0.00000 -0.09251 17 2S -0.08328 0.00000 -0.28769 0.00000 -1.34382 18 3PX 0.00367 0.00000 0.00245 0.00000 -0.00941 19 3PY -0.00292 0.00000 0.00155 0.00000 -0.00091 20 3PZ 0.00000 0.00638 0.00000 0.01836 0.00000 21 3 H 1S -0.08123 0.00000 0.18359 0.00000 -0.09251 22 2S -0.08328 0.00000 0.28770 0.00000 -1.34392 23 3PX -0.00367 0.00000 0.00245 0.00000 0.00941 24 3PY -0.00292 0.00000 -0.00156 0.00000 -0.00091 25 3PZ 0.00000 0.00638 0.00000 0.01836 0.00000 26 4 O 1S 0.08625 0.00000 0.00000 0.00000 0.00589 27 2S -0.17170 0.00000 0.00001 0.00000 -0.01992 28 2PX -0.00003 0.00000 0.58415 0.00000 0.00002 29 2PY 0.52235 0.00000 0.00002 0.00000 -0.08186 30 2PZ 0.00000 0.50902 0.00000 -0.44169 0.00000 31 3S -0.40468 0.00000 -0.00001 0.00000 0.00676 32 3PX -0.00002 0.00000 0.41744 0.00000 0.00002 33 3PY 0.25994 0.00000 0.00001 0.00000 -0.08224 34 3PZ 0.00000 0.31461 0.00000 -0.46180 0.00000 35 4XX 0.00323 0.00000 0.00000 0.00000 -0.00796 36 4YY 0.03715 0.00000 0.00000 0.00000 0.00337 37 4ZZ 0.00098 0.00000 0.00000 0.00000 0.00438 38 4XY 0.00000 0.00000 0.01856 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.03329 0.00000 -0.00104 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.18193 0.21797 0.50675 0.61961 0.62366 1 1 C 1S -0.00001 0.04880 0.00000 0.00004 -0.07909 2 2S 0.00001 -0.00818 0.00000 0.00024 -0.44868 3 2PX -0.53738 -0.00019 0.00000 -0.73274 -0.00046 4 2PY -0.00004 0.12427 0.00000 0.00035 -0.61566 5 2PZ 0.00000 0.00000 -1.02661 0.00000 0.00000 6 3S 0.00038 -1.58895 0.00000 -0.00064 1.53546 7 3PX -1.32120 -0.00047 0.00000 2.28795 0.00140 8 3PY -0.00053 1.96595 0.00000 -0.00085 1.03453 9 3PZ 0.00000 0.00000 1.16958 0.00000 0.00000 10 4XX 0.00001 -0.02158 0.00000 0.00008 -0.16490 11 4YY -0.00001 0.01455 0.00000 0.00008 -0.12378 12 4ZZ 0.00000 -0.01045 0.00000 -0.00005 0.09403 13 4XY 0.00163 0.00000 0.00000 -0.02807 0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01926 0.00000 0.00000 16 2 H 1S 0.01671 0.01172 0.00000 -0.30632 -0.56031 17 2S 1.54651 -0.20093 0.00000 -0.96983 -0.24153 18 3PX 0.00459 -0.01125 0.00000 0.05564 -0.01129 19 3PY 0.01045 0.01456 0.00000 -0.00542 0.01571 20 3PZ 0.00000 0.00000 -0.00390 0.00000 0.00000 21 3 H 1S -0.01672 0.01175 0.00000 0.30692 -0.56007 22 2S -1.54626 -0.20222 0.00000 0.97009 -0.24027 23 3PX 0.00458 0.01126 0.00000 0.05563 0.01135 24 3PY -0.01046 0.01455 0.00000 0.00539 0.01571 25 3PZ 0.00000 0.00000 -0.00390 0.00000 0.00000 26 4 O 1S 0.00004 -0.11181 0.00000 -0.00001 0.02840 27 2S -0.00004 0.09007 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0.00000 0.04093 0.00000 0.00000 0.00000 33 3PY 0.03012 0.00000 0.00125 0.00000 -0.00492 34 3PZ 0.00000 0.00000 0.00000 0.07054 0.00000 35 4XX -0.00036 0.00000 0.00037 0.00000 0.00004 36 4YY 0.00525 0.00000 0.00122 0.00000 -0.00038 37 4ZZ -0.00063 0.00000 0.00033 0.00000 0.00001 38 4XY 0.00000 0.00139 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00237 0.00000 11 12 13 14 15 11 4YY 0.00216 12 4ZZ -0.00012 0.00135 13 4XY 0.00000 0.00000 0.00531 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00164 16 2 H 1S -0.00146 -0.00050 0.00517 0.00000 0.00000 17 2S -0.00168 -0.00022 0.00196 0.00000 0.00000 18 3PX -0.00008 -0.00004 0.00008 0.00000 0.00000 19 3PY 0.00000 -0.00002 0.00001 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 21 3 H 1S -0.00146 -0.00050 0.00517 0.00000 0.00000 22 2S -0.00168 -0.00022 0.00196 0.00000 0.00000 23 3PX -0.00008 -0.00004 0.00008 0.00000 0.00000 24 3PY 0.00000 -0.00002 0.00001 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 26 4 O 1S -0.00083 0.00000 0.00000 0.00000 0.00000 27 2S 0.00927 -0.00054 0.00000 0.00000 0.00000 28 2PX 0.00000 0.00000 0.01048 0.00000 0.00000 29 2PY 0.00419 -0.00119 0.00000 0.00000 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 31 3S 0.00917 -0.00086 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.01064 0.00000 0.00000 33 3PY 0.00164 -0.00296 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00456 35 4XX -0.00009 0.00001 0.00000 0.00000 0.00000 36 4YY 0.00025 -0.00028 0.00000 0.00000 0.00000 37 4ZZ -0.00002 0.00003 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00070 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00075 16 17 18 19 20 16 2 H 1S 0.22586 17 2S 0.13400 0.23287 18 3PX 0.00000 0.00000 0.00044 19 3PY 0.00000 0.00000 0.00000 0.00022 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 21 3 H 1S -0.00076 -0.01526 0.00003 0.00000 0.00000 22 2S -0.01526 -0.06574 -0.00003 0.00000 0.00000 23 3PX 0.00003 -0.00003 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 27 2S -0.00005 -0.00053 0.00000 0.00000 0.00000 28 2PX -0.00025 -0.00731 0.00000 0.00000 0.00000 29 2PY -0.00018 -0.00403 0.00000 0.00002 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S -0.00009 0.00551 0.00001 -0.00004 0.00000 32 3PX -0.00565 -0.02903 0.00000 0.00005 0.00000 33 3PY -0.00200 -0.00979 0.00000 0.00024 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 35 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 36 4YY 0.00000 -0.00056 0.00000 0.00001 0.00000 37 4ZZ 0.00000 -0.00004 0.00000 0.00000 0.00000 38 4XY 0.00003 -0.00021 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.22586 22 2S 0.13400 0.23288 23 3PX 0.00000 0.00000 0.00044 24 3PY 0.00000 0.00000 0.00000 0.00022 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 26 4 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 27 2S -0.00005 -0.00053 0.00000 0.00000 0.00000 28 2PX -0.00025 -0.00731 0.00000 0.00000 0.00000 29 2PY -0.00018 -0.00403 0.00000 0.00002 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S -0.00009 0.00551 0.00001 -0.00004 0.00000 32 3PX -0.00565 -0.02903 0.00000 0.00005 0.00000 33 3PY -0.00200 -0.00979 0.00000 0.00024 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 35 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 36 4YY 0.00000 -0.00056 0.00000 0.00001 0.00000 37 4ZZ 0.00000 -0.00004 0.00000 0.00000 0.00000 38 4XY 0.00003 -0.00021 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 O 1S 2.07879 27 2S -0.04293 0.51764 28 2PX 0.00000 0.00000 0.84813 29 2PY 0.00000 0.00000 0.00000 0.62176 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.51820 31 3S -0.03974 0.43305 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.28894 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.15074 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.16063 35 4XX -0.00038 -0.00540 0.00000 0.00000 0.00000 36 4YY -0.00034 -0.00494 0.00000 0.00000 0.00000 37 4ZZ -0.00048 -0.00195 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3S 0.73564 32 3PX 0.00000 0.39572 33 3PY 0.00000 0.00000 0.14749 34 3PZ 0.00000 0.00000 0.00000 0.19795 35 4XX -0.00709 0.00000 0.00000 0.00000 0.00033 36 4YY -0.02011 0.00000 0.00000 0.00000 0.00005 37 4ZZ -0.00218 0.00000 0.00000 0.00000 0.00007 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4YY 0.00359 37 4ZZ 0.00001 0.00018 38 4XY 0.00000 0.00000 0.00169 39 4XZ 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00222 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.73933 3 2PX 0.75294 4 2PY 0.74655 5 2PZ 0.44870 6 3S 0.49810 7 3PX 0.24545 8 3PY 0.09897 9 3PZ 0.27621 10 4XX -0.01106 11 4YY 0.01031 12 4ZZ -0.02728 13 4XY 0.04156 14 4XZ 0.00000 15 4YZ 0.01208 16 2 H 1S 0.53840 17 2S 0.36871 18 3PX 0.00667 19 3PY 0.00328 20 3PZ 0.00130 21 3 H 1S 0.53839 22 2S 0.36871 23 3PX 0.00667 24 3PY 0.00328 25 3PZ 0.00130 26 4 O 1S 1.99275 27 2S 0.92129 28 2PX 1.15960 29 2PY 0.94452 30 2PZ 0.75051 31 3S 0.99493 32 3PX 0.66991 33 3PY 0.40478 34 3PZ 0.49837 35 4XX -0.01331 36 4YY 0.00273 37 4ZZ -0.00518 38 4XY 0.00711 39 4XZ 0.00000 40 4YZ 0.01153 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.578400 0.341712 0.341694 0.561932 2 H 0.341712 0.727472 -0.097013 -0.053804 3 H 0.341694 -0.097013 0.727471 -0.053792 4 O 0.561932 -0.053804 -0.053792 7.885199 Mulliken charges: 1 1 C 0.176262 2 H 0.081633 3 H 0.081640 4 O -0.339535 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.339535 4 O -0.339535 Electronic spatial extent (au): = 60.3202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.1829 Z= 0.0000 Tot= 2.1829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4987 YY= -11.9414 ZZ= -11.3937 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1125 YY= -0.3301 ZZ= 0.2176 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -1.2792 ZZZ= 0.0000 XYY= -0.0002 XXY= -0.0502 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9208 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.0696 YYYY= -44.5744 ZZZZ= -9.1639 XXXY= 0.0001 XXXZ= 0.0000 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.1683 XXZZ= -4.7611 YYZZ= -8.9288 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.121708433981D+01 E-N=-3.308427974642D+02 KE= 1.134840088314D+02 Symmetry A' KE= 1.098499304320D+02 Symmetry A" KE= 3.634078399455D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170030 29.030819 2 O -10.289523 15.882561 3 O -1.060846 2.716227 4 O -0.636781 1.596146 5 O -0.494303 1.240385 6 O -0.449406 2.344870 7 O -0.399193 1.817039 8 O -0.268157 2.113959 9 V -0.043090 1.865109 10 V 0.101330 1.047989 11 V 0.181926 1.206698 12 V 0.217968 1.302042 13 V 0.506749 2.000643 14 V 0.619613 1.877606 15 V 0.623665 1.997133 16 V 0.687373 3.029956 17 V 0.801239 2.449661 18 V 0.829210 2.753998 19 V 0.879373 2.276864 20 V 0.957840 3.503754 21 V 1.057349 3.108105 22 V 1.368167 2.427143 23 V 1.375233 2.578328 24 V 1.466930 2.668375 25 V 1.667064 2.753472 26 V 1.800698 3.173757 27 V 1.812031 2.810398 28 V 1.980173 3.308641 29 V 2.012646 2.918331 30 V 2.101510 3.661125 31 V 2.239138 3.199132 32 V 2.520949 3.525061 33 V 2.617511 3.805697 34 V 2.703128 3.952336 35 V 2.811190 4.342134 36 V 2.922539 4.981423 37 V 3.247978 5.171955 38 V 3.485744 5.096692 39 V 3.716833 10.115051 40 V 4.246573 9.638403 Total kinetic energy from orbitals= 1.134840088314D+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: Methanal Storage needed: 5044 in NPA, 6551 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99972 -10.18138 2 C 1 S Val( 2S) 1.05300 -0.28387 3 C 1 S Ryd( 3S) 0.00679 1.01651 4 C 1 S Ryd( 4S) 0.00005 3.76810 5 C 1 px Val( 2p) 1.14775 -0.07595 6 C 1 px Ryd( 3p) 0.00021 0.66072 7 C 1 py Val( 2p) 0.84499 -0.01580 8 C 1 py Ryd( 3p) 0.01190 0.53199 9 C 1 pz Val( 2p) 0.70745 -0.14680 10 C 1 pz Ryd( 3p) 0.00132 0.49812 11 C 1 dxy Ryd( 3d) 0.00310 2.81765 12 C 1 dxz Ryd( 3d) 0.00000 1.82172 13 C 1 dyz Ryd( 3d) 0.00109 2.24876 14 C 1 dx2y2 Ryd( 3d) 0.00105 2.45342 15 C 1 dz2 Ryd( 3d) 0.00034 2.27302 16 H 2 S Val( 1S) 0.85957 0.00231 17 H 2 S Ryd( 2S) 0.00319 0.61021 18 H 2 px Ryd( 2p) 0.00049 2.74492 19 H 2 py Ryd( 2p) 0.00014 2.55643 20 H 2 pz Ryd( 2p) 0.00004 2.16359 21 H 3 S Val( 1S) 0.85956 0.00230 22 H 3 S Ryd( 2S) 0.00319 0.61020 23 H 3 px Ryd( 2p) 0.00049 2.74481 24 H 3 py Ryd( 2p) 0.00014 2.55652 25 H 3 pz Ryd( 2p) 0.00004 2.16358 26 O 4 S Cor( 1S) 1.99983 -18.91827 27 O 4 S Val( 2S) 1.71667 -0.91947 28 O 4 S Ryd( 3S) 0.00191 1.46586 29 O 4 S Ryd( 4S) 0.00000 3.46515 30 O 4 px Val( 2p) 1.88141 -0.27888 31 O 4 px Ryd( 3p) 0.00418 1.07517 32 O 4 py Val( 2p) 1.58832 -0.32194 33 O 4 py Ryd( 3p) 0.00043 1.11571 34 O 4 pz Val( 2p) 1.28542 -0.26097 35 O 4 pz Ryd( 3p) 0.00013 0.95618 36 O 4 dxy Ryd( 3d) 0.00425 1.94927 37 O 4 dxz Ryd( 3d) 0.00000 1.77872 38 O 4 dyz Ryd( 3d) 0.00452 1.82414 39 O 4 dx2y2 Ryd( 3d) 0.00567 2.32208 40 O 4 dz2 Ryd( 3d) 0.00166 1.95453 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.22125 1.99972 3.75320 0.02584 5.77875 H 2 0.13657 0.00000 0.85957 0.00386 0.86343 H 3 0.13658 0.00000 0.85956 0.00386 0.86342 O 4 -0.49439 1.99983 6.47183 0.02274 8.49439 ======================================================================= * Total * 0.00000 3.99955 11.94415 0.05630 16.00000 Natural Population -------------------------------------------------------- Core 3.99955 ( 99.9886% of 4) Valence 11.94415 ( 99.5346% of 12) Natural Minimal Basis 15.94370 ( 99.6481% of 16) Natural Rydberg Basis 0.05630 ( 0.3519% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 2.70)3S( 0.01)3p( 0.01)3d( 0.01) H 2 1S( 0.86) H 3 1S( 0.86) O 4 [core]2S( 1.72)2p( 4.76)3d( 0.02) 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 15.35058 0.64942 2 5 0 1 2 1 0.06 2(2) 1.90 15.35058 0.64942 2 5 0 1 2 1 0.06 3(1) 1.80 15.86379 0.13621 2 4 0 2 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99954 ( 99.989% of 4) Valence Lewis 11.86425 ( 98.869% of 12) ================== ============================ Total Lewis 15.86379 ( 99.149% of 16) ----------------------------------------------------- Valence non-Lewis 0.11325 ( 0.708% of 16) Rydberg non-Lewis 0.02296 ( 0.144% of 16) ================== ============================ Total non-Lewis 0.13621 ( 0.851% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99535) BD ( 1) C 1 - H 2 ( 58.56%) 0.7653* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 0.7067 -0.0096 0.3993 -0.0015 0.0000 0.0000 0.0215 0.0000 0.0000 0.0101 -0.0090 ( 41.44%) 0.6437* H 2 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 -0.0210 -0.0118 0.0000 2. (1.99535) BD ( 1) C 1 - H 3 ( 58.56%) 0.7653* C 1 s( 34.04%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 -0.7067 0.0096 0.3994 -0.0015 0.0000 0.0000 -0.0215 0.0000 0.0000 0.0100 -0.0090 ( 41.44%) 0.6437* H 3 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 0.0210 -0.0118 0.0000 3. (1.99992) BD ( 1) C 1 - O 4 ( 35.49%) 0.5958* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0431 0.0000 0.0000 -0.0392 0.0000 0.0000 ( 64.51%) 0.8032* O 4 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0099 0.0000 0.0000 0.0592 0.0000 0.0000 4. (1.99987) BD ( 2) C 1 - O 4 ( 33.67%) 0.5803* C 1 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) -0.0001 -0.5626 0.0711 0.0045 0.0000 0.0000 0.8178 0.0904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0338 0.0140 ( 66.33%) 0.8144* O 4 s( 40.86%)p 1.44( 58.68%)d 0.01( 0.46%) 0.0000 -0.6385 0.0307 0.0001 0.0000 0.0000 -0.7659 0.0138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0604 0.0308 5. (1.99972) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99983) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98778) LP ( 1) O 4 s( 59.18%)p 0.69( 40.76%)d 0.00( 0.06%) -0.0003 0.7691 0.0170 0.0001 0.0000 0.0000 -0.6384 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.0140 8. (1.88599) LP ( 2) O 4 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.9988 0.0135 0.0000 0.0000 0.0000 0.0000 0.0474 0.0000 0.0000 0.0000 0.0000 9. (0.00907) RY*( 1) C 1 s( 28.44%)p 2.51( 71.35%)d 0.01( 0.21%) 0.0000 0.0532 0.5277 -0.0563 0.0000 0.0000 -0.0997 0.8388 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0377 -0.0254 10. (0.00273) RY*( 2) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 0.0001 0.0000 -0.0305 -0.0009 0.0000 -0.0001 0.0000 0.0000 0.9995 0.0000 0.0000 0.0000 0.0000 11. (0.00001) RY*( 3) C 1 s( 71.29%)p 0.40( 28.69%)d 0.00( 0.03%) 12. (0.00001) RY*( 4) C 1 s( 5.64%)p 0.06( 0.32%)d16.67( 94.04%) 13. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 17. (0.00000) RY*( 9) C 1 s( 94.34%)p 0.00( 0.00%)d 0.06( 5.66%) 18. (0.00000) RY*(10) C 1 s( 0.06%)p 0.82( 0.04%)d99.99( 99.90%) 19. (0.00335) RY*( 1) H 2 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 0.0938 -0.0364 0.0000 20. (0.00003) RY*( 2) H 2 s( 0.93%)p99.99( 99.07%) 21. (0.00004) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00003) RY*( 4) H 2 s( 0.15%)p99.99( 99.85%) 23. (0.00335) RY*( 1) H 3 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 -0.0938 -0.0363 0.0000 24. (0.00003) RY*( 2) H 3 s( 0.93%)p99.99( 99.07%) 25. (0.00004) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 26. (0.00003) RY*( 4) H 3 s( 0.14%)p99.99( 99.86%) 27. (0.00385) RY*( 1) O 4 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 -0.0164 0.9980 0.0000 0.0000 0.0000 0.0000 0.0608 0.0000 0.0000 0.0000 0.0000 28. (0.00037) RY*( 2) O 4 s( 20.72%)p 2.32( 47.97%)d 1.51( 31.31%) 0.0000 0.0241 0.4527 -0.0410 0.0000 0.0000 0.0595 0.6900 0.0000 0.0000 0.0001 0.0000 0.0000 0.5305 0.1779 29. (0.00000) RY*( 3) O 4 s( 69.80%)p 0.43( 30.20%)d 0.00( 0.00%) 30. (0.00000) RY*( 4) O 4 s( 99.87%)p 0.00( 0.08%)d 0.00( 0.05%) 31. (0.00000) RY*( 5) O 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 32. (0.00000) RY*( 6) O 4 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 33. (0.00000) RY*( 7) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 35. (0.00001) RY*( 9) O 4 s( 8.88%)p 2.33( 20.66%)d 7.94( 70.46%) 36. (0.00000) RY*(10) O 4 s( 0.69%)p 2.38( 1.65%)d99.99( 97.66%) 37. (0.05662) BD*( 1) C 1 - H 2 ( 41.44%) 0.6437* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5831 -0.0195 -0.0011 -0.7067 0.0096 -0.3993 0.0015 0.0000 0.0000 -0.0215 0.0000 0.0000 -0.0101 0.0090 ( 58.56%) -0.7653* H 2 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 0.0210 0.0118 0.0000 38. (0.05662) BD*( 1) C 1 - H 3 ( 41.44%) 0.6437* C 1 s( 34.04%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5831 -0.0195 -0.0011 0.7067 -0.0096 -0.3994 0.0015 0.0000 0.0000 0.0215 0.0000 0.0000 -0.0100 0.0090 ( 58.56%) -0.7653* H 3 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 -0.0210 0.0118 0.0000 39. (0.00000) BD*( 1) C 1 - O 4 ( 64.51%) 0.8032* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) ( 35.49%) -0.5958* O 4 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 40. (0.00000) BD*( 2) C 1 - O 4 ( 66.33%) 0.8144* C 1 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) ( 33.67%) -0.5803* O 4 s( 40.86%)p 1.44( 58.68%)d 0.01( 0.46%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 90.0 32.4 90.0 29.7 2.7 -- -- -- 2. BD ( 1) C 1 - H 3 90.0 147.6 90.0 150.3 2.7 -- -- -- 3. BD ( 1) C 1 - O 4 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 7. LP ( 1) O 4 -- -- 90.0 270.0 -- -- -- -- 8. LP ( 2) O 4 -- -- 90.0 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 / 27. RY*( 1) O 4 1.79 1.66 0.049 2. BD ( 1) C 1 - H 3 / 27. RY*( 1) O 4 1.79 1.66 0.049 4. BD ( 2) C 1 - O 4 / 9. RY*( 1) C 1 1.00 1.73 0.037 5. CR ( 1) C 1 / 28. RY*( 2) O 4 0.69 11.55 0.080 6. CR ( 1) O 4 / 9. RY*( 1) C 1 4.51 19.56 0.266 7. LP ( 1) O 4 / 9. RY*( 1) C 1 9.81 1.36 0.103 7. LP ( 1) O 4 / 37. BD*( 1) C 1 - H 2 0.82 1.12 0.027 7. LP ( 1) O 4 / 38. BD*( 1) C 1 - H 3 0.82 1.12 0.027 8. LP ( 2) O 4 / 10. RY*( 2) C 1 2.01 3.09 0.072 8. LP ( 2) O 4 / 32. RY*( 6) O 4 0.70 2.21 0.036 8. LP ( 2) O 4 / 37. BD*( 1) C 1 - H 2 20.64 0.68 0.107 8. LP ( 2) O 4 / 38. BD*( 1) C 1 - H 3 20.64 0.68 0.107 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O) 1. BD ( 1) C 1 - H 2 1.99535 -0.56520 27(v) 2. BD ( 1) C 1 - H 3 1.99535 -0.56521 27(v) 3. BD ( 1) C 1 - O 4 1.99992 -0.39909 4. BD ( 2) C 1 - O 4 1.99987 -1.08671 9(g) 5. CR ( 1) C 1 1.99972 -10.18130 28(v) 6. CR ( 1) O 4 1.99983 -18.91921 9(v) 7. LP ( 1) O 4 1.98778 -0.71581 9(v),38(v),37(v) 8. LP ( 2) O 4 1.88599 -0.28110 38(v),37(v),10(v),32(g) 9. RY*( 1) C 1 0.00907 0.64243 10. RY*( 2) C 1 0.00273 2.81167 11. RY*( 3) C 1 0.00001 1.03808 12. RY*( 4) C 1 0.00001 2.55577 13. RY*( 5) C 1 0.00000 0.50526 14. RY*( 6) C 1 0.00000 0.66122 15. RY*( 7) C 1 0.00000 1.82172 16. RY*( 8) C 1 0.00000 2.24378 17. RY*( 9) C 1 0.00000 3.48688 18. RY*( 10) C 1 0.00000 2.26761 19. RY*( 1) H 2 0.00335 0.61285 20. RY*( 2) H 2 0.00003 2.73794 21. RY*( 3) H 2 0.00004 2.16359 22. RY*( 4) H 2 0.00003 2.54983 23. RY*( 1) H 3 0.00335 0.61282 24. RY*( 2) H 3 0.00003 2.73784 25. RY*( 3) H 3 0.00004 2.16358 26. RY*( 4) H 3 0.00003 2.54994 27. RY*( 1) O 4 0.00385 1.09929 28. RY*( 2) O 4 0.00037 1.37246 29. RY*( 3) O 4 0.00000 1.11070 30. RY*( 4) O 4 0.00000 3.43453 31. RY*( 5) O 4 0.00000 0.95528 32. RY*( 6) O 4 0.00000 1.92737 33. RY*( 7) O 4 0.00000 1.77872 34. RY*( 8) O 4 0.00000 1.82595 35. RY*( 9) O 4 0.00001 2.45087 36. RY*( 10) O 4 0.00000 1.94823 37. BD*( 1) C 1 - H 2 0.05662 0.40102 38. BD*( 1) C 1 - H 3 0.05662 0.40101 39. BD*( 1) C 1 - O 4 0.00000 -0.01176 40. BD*( 2) C 1 - O 4 0.00000 0.60548 ------------------------------- Total Lewis 15.86379 ( 99.1487%) Valence non-Lewis 0.11325 ( 0.7078%) Rydberg non-Lewis 0.02296 ( 0.1435%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-139|FOpt|RB3LYP|6-31G(d,p)|C1H2O1|YR316|20- Feb-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||Methanal||0,1|C,0.5157706847,-0.5665335637 ,0.|H,1.0306397546,-1.5505302532,0.|H,-0.5938184952,-0.6130727766,0.|O ,1.1190363559,0.4786213834,0.||Version=EM64W-G09RevD.01|State=1-A'|HF= -114.5031993|RMSD=3.222e-009|RMSF=7.386e-005|Dipole=-0.4293278,-0.7437 961,0.|Quadrupole=0.0015143,-0.1632997,0.1617855,-0.1424432,0.,0.|PG=C S [SG(C1H2O1)]||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 20 17:15:13 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1styearlab\yru_methanal_optf_pop.chk" -------- Methanal -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5157706847,-0.5665335637,0. H,0,1.0306397546,-1.5505302532,0. H,0,-0.5938184952,-0.6130727766,0. O,0,1.1190363559,0.4786213834,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1106 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1106 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.2068 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.2188 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.3859 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.3954 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515771 -0.566534 0.000000 2 1 0 1.030640 -1.550530 0.000000 3 1 0 -0.593818 -0.613073 0.000000 4 8 0 1.119036 0.478621 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.110558 0.000000 3 H 1.110565 1.875551 0.000000 4 O 1.206764 2.031076 2.031174 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000006 0.529017 0.000000 2 1 0 0.937816 1.123853 0.000000 3 1 0 -0.937735 1.124012 0.000000 4 8 0 -0.000006 -0.677746 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 285.1046808 38.6186440 34.0116245 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2170843398 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 40 RedAO= T EigKep= 1.20D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "H:\1styearlab\yru_methanal_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=1225694. 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) = -114.503199326 A.U. after 1 cycles NFock= 1 Conv=0.60D-09 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 40 NOA= 8 NOB= 8 NVA= 32 NVB= 32 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1200214. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.71D-15 6.67D-09 XBig12= 1.72D+01 3.17D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.71D-15 6.67D-09 XBig12= 4.73D+00 8.09D-01. 12 vectors produced by pass 2 Test12= 1.71D-15 6.67D-09 XBig12= 2.19D-02 5.22D-02. 12 vectors produced by pass 3 Test12= 1.71D-15 6.67D-09 XBig12= 3.55D-05 1.71D-03. 12 vectors produced by pass 4 Test12= 1.71D-15 6.67D-09 XBig12= 3.10D-08 5.85D-05. 6 vectors produced by pass 5 Test12= 1.71D-15 6.67D-09 XBig12= 6.76D-11 3.33D-06. 1 vectors produced by pass 6 Test12= 1.71D-15 6.67D-09 XBig12= 6.92D-14 1.00D-07. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 67 with 12 vectors. Isotropic polarizability for W= 0.000000 13.26 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17003 -10.28952 -1.06085 -0.63678 -0.49430 Alpha occ. eigenvalues -- -0.44941 -0.39919 -0.26816 Alpha virt. eigenvalues -- -0.04309 0.10133 0.18193 0.21797 0.50675 Alpha virt. eigenvalues -- 0.61961 0.62366 0.68737 0.80124 0.82921 Alpha virt. eigenvalues -- 0.87937 0.95784 1.05735 1.36817 1.37523 Alpha virt. eigenvalues -- 1.46693 1.66706 1.80070 1.81203 1.98017 Alpha virt. eigenvalues -- 2.01265 2.10151 2.23914 2.52095 2.61751 Alpha virt. eigenvalues -- 2.70313 2.81119 2.92254 3.24798 3.48574 Alpha virt. eigenvalues -- 3.71683 4.24657 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17003 -10.28952 -1.06085 -0.63678 -0.49430 1 1 C 1S 0.00003 0.99277 -0.11681 -0.16440 0.00000 2 2S 0.00055 0.04852 0.22782 0.34693 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00001 0.43995 4 2PY 0.00008 -0.00091 -0.19028 0.21801 -0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00254 -0.00747 0.08270 0.31020 -0.00001 7 3PX 0.00000 0.00000 0.00000 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0.00003 0.00000 0.00000 22 2S -0.01526 -0.06574 -0.00003 0.00000 0.00000 23 3PX 0.00003 -0.00003 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 27 2S -0.00005 -0.00053 0.00000 0.00000 0.00000 28 2PX -0.00025 -0.00731 0.00000 0.00000 0.00000 29 2PY -0.00018 -0.00403 0.00000 0.00002 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S -0.00009 0.00551 0.00001 -0.00004 0.00000 32 3PX -0.00565 -0.02903 0.00000 0.00005 0.00000 33 3PY -0.00200 -0.00979 0.00000 0.00024 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 35 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 36 4YY 0.00000 -0.00056 0.00000 0.00001 0.00000 37 4ZZ 0.00000 -0.00004 0.00000 0.00000 0.00000 38 4XY 0.00003 -0.00021 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.22586 22 2S 0.13400 0.23288 23 3PX 0.00000 0.00000 0.00044 24 3PY 0.00000 0.00000 0.00000 0.00022 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 26 4 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 27 2S -0.00005 -0.00053 0.00000 0.00000 0.00000 28 2PX -0.00025 -0.00731 0.00000 0.00000 0.00000 29 2PY -0.00018 -0.00403 0.00000 0.00002 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S -0.00009 0.00551 0.00001 -0.00004 0.00000 32 3PX -0.00565 -0.02903 0.00000 0.00005 0.00000 33 3PY -0.00200 -0.00979 0.00000 0.00024 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 35 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 36 4YY 0.00000 -0.00056 0.00000 0.00001 0.00000 37 4ZZ 0.00000 -0.00004 0.00000 0.00000 0.00000 38 4XY 0.00003 -0.00021 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 O 1S 2.07879 27 2S -0.04293 0.51764 28 2PX 0.00000 0.00000 0.84813 29 2PY 0.00000 0.00000 0.00000 0.62176 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.51820 31 3S -0.03974 0.43305 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.28894 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.15074 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.16063 35 4XX -0.00038 -0.00540 0.00000 0.00000 0.00000 36 4YY -0.00034 -0.00494 0.00000 0.00000 0.00000 37 4ZZ -0.00048 -0.00195 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3S 0.73564 32 3PX 0.00000 0.39572 33 3PY 0.00000 0.00000 0.14749 34 3PZ 0.00000 0.00000 0.00000 0.19795 35 4XX -0.00709 0.00000 0.00000 0.00000 0.00033 36 4YY -0.02011 0.00000 0.00000 0.00000 0.00005 37 4ZZ -0.00218 0.00000 0.00000 0.00000 0.00007 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4YY 0.00359 37 4ZZ 0.00001 0.00018 38 4XY 0.00000 0.00000 0.00169 39 4XZ 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00222 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.73933 3 2PX 0.75294 4 2PY 0.74655 5 2PZ 0.44870 6 3S 0.49810 7 3PX 0.24545 8 3PY 0.09897 9 3PZ 0.27621 10 4XX -0.01106 11 4YY 0.01031 12 4ZZ -0.02728 13 4XY 0.04156 14 4XZ 0.00000 15 4YZ 0.01208 16 2 H 1S 0.53840 17 2S 0.36871 18 3PX 0.00667 19 3PY 0.00328 20 3PZ 0.00130 21 3 H 1S 0.53839 22 2S 0.36871 23 3PX 0.00667 24 3PY 0.00328 25 3PZ 0.00130 26 4 O 1S 1.99275 27 2S 0.92129 28 2PX 1.15960 29 2PY 0.94452 30 2PZ 0.75051 31 3S 0.99493 32 3PX 0.66991 33 3PY 0.40478 34 3PZ 0.49837 35 4XX -0.01331 36 4YY 0.00273 37 4ZZ -0.00518 38 4XY 0.00711 39 4XZ 0.00000 40 4YZ 0.01153 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.578400 0.341712 0.341694 0.561932 2 H 0.341712 0.727472 -0.097013 -0.053804 3 H 0.341694 -0.097013 0.727471 -0.053792 4 O 0.561932 -0.053804 -0.053792 7.885199 Mulliken charges: 1 1 C 0.176262 2 H 0.081633 3 H 0.081640 4 O -0.339535 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.339535 4 O -0.339535 APT charges: 1 1 C 0.676667 2 H -0.072077 3 H -0.072071 4 O -0.532519 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.532519 4 O -0.532519 Electronic spatial extent (au): = 60.3202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.1829 Z= 0.0000 Tot= 2.1829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4987 YY= -11.9414 ZZ= -11.3937 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1125 YY= -0.3301 ZZ= 0.2176 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -1.2792 ZZZ= 0.0000 XYY= -0.0002 XXY= -0.0502 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9208 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.0696 YYYY= -44.5744 ZZZZ= -9.1639 XXXY= 0.0001 XXXZ= 0.0000 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.1683 XXZZ= -4.7611 YYZZ= -8.9288 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.121708433981D+01 E-N=-3.308427973953D+02 KE= 1.134840087915D+02 Symmetry A' KE= 1.098499303998D+02 Symmetry A" KE= 3.634078391747D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170030 29.030819 2 O -10.289523 15.882561 3 O -1.060846 2.716227 4 O -0.636781 1.596146 5 O -0.494303 1.240385 6 O -0.449406 2.344870 7 O -0.399193 1.817039 8 O -0.268157 2.113959 9 V -0.043090 1.865109 10 V 0.101330 1.047989 11 V 0.181926 1.206698 12 V 0.217968 1.302042 13 V 0.506749 2.000643 14 V 0.619613 1.877606 15 V 0.623665 1.997133 16 V 0.687373 3.029956 17 V 0.801239 2.449661 18 V 0.829210 2.753998 19 V 0.879373 2.276864 20 V 0.957840 3.503754 21 V 1.057349 3.108105 22 V 1.368167 2.427143 23 V 1.375233 2.578328 24 V 1.466930 2.668375 25 V 1.667064 2.753472 26 V 1.800698 3.173757 27 V 1.812031 2.810398 28 V 1.980173 3.308641 29 V 2.012646 2.918331 30 V 2.101510 3.661125 31 V 2.239138 3.199132 32 V 2.520949 3.525061 33 V 2.617511 3.805697 34 V 2.703128 3.952336 35 V 2.811190 4.342134 36 V 2.922539 4.981423 37 V 3.247978 5.171955 38 V 3.485744 5.096692 39 V 3.716833 10.115051 40 V 4.246573 9.638403 Total kinetic energy from orbitals= 1.134840087915D+02 Exact polarizability: 14.276 0.000 18.520 0.000 0.000 6.976 Approx polarizability: 17.066 -0.001 31.314 0.000 0.000 9.361 ******************************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: Methanal Storage needed: 5044 in NPA, 6551 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99972 -10.18138 2 C 1 S Val( 2S) 1.05300 -0.28387 3 C 1 S Ryd( 3S) 0.00679 1.01651 4 C 1 S Ryd( 4S) 0.00005 3.76810 5 C 1 px Val( 2p) 1.14775 -0.07595 6 C 1 px Ryd( 3p) 0.00021 0.66072 7 C 1 py Val( 2p) 0.84499 -0.01580 8 C 1 py Ryd( 3p) 0.01190 0.53199 9 C 1 pz Val( 2p) 0.70745 -0.14680 10 C 1 pz Ryd( 3p) 0.00132 0.49812 11 C 1 dxy Ryd( 3d) 0.00310 2.81765 12 C 1 dxz Ryd( 3d) 0.00000 1.82172 13 C 1 dyz Ryd( 3d) 0.00109 2.24876 14 C 1 dx2y2 Ryd( 3d) 0.00105 2.45342 15 C 1 dz2 Ryd( 3d) 0.00034 2.27302 16 H 2 S Val( 1S) 0.85957 0.00231 17 H 2 S Ryd( 2S) 0.00319 0.61021 18 H 2 px Ryd( 2p) 0.00049 2.74492 19 H 2 py Ryd( 2p) 0.00014 2.55643 20 H 2 pz Ryd( 2p) 0.00004 2.16359 21 H 3 S Val( 1S) 0.85956 0.00230 22 H 3 S Ryd( 2S) 0.00319 0.61020 23 H 3 px Ryd( 2p) 0.00049 2.74481 24 H 3 py Ryd( 2p) 0.00014 2.55652 25 H 3 pz Ryd( 2p) 0.00004 2.16358 26 O 4 S Cor( 1S) 1.99983 -18.91827 27 O 4 S Val( 2S) 1.71667 -0.91947 28 O 4 S Ryd( 3S) 0.00191 1.46586 29 O 4 S Ryd( 4S) 0.00000 3.46515 30 O 4 px Val( 2p) 1.88141 -0.27888 31 O 4 px Ryd( 3p) 0.00418 1.07517 32 O 4 py Val( 2p) 1.58832 -0.32194 33 O 4 py Ryd( 3p) 0.00043 1.11571 34 O 4 pz Val( 2p) 1.28542 -0.26097 35 O 4 pz Ryd( 3p) 0.00013 0.95618 36 O 4 dxy Ryd( 3d) 0.00425 1.94927 37 O 4 dxz Ryd( 3d) 0.00000 1.77872 38 O 4 dyz Ryd( 3d) 0.00452 1.82414 39 O 4 dx2y2 Ryd( 3d) 0.00567 2.32208 40 O 4 dz2 Ryd( 3d) 0.00166 1.95453 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.22125 1.99972 3.75320 0.02584 5.77875 H 2 0.13657 0.00000 0.85957 0.00386 0.86343 H 3 0.13658 0.00000 0.85956 0.00386 0.86342 O 4 -0.49439 1.99983 6.47183 0.02274 8.49439 ======================================================================= * Total * 0.00000 3.99955 11.94415 0.05630 16.00000 Natural Population -------------------------------------------------------- Core 3.99955 ( 99.9886% of 4) Valence 11.94415 ( 99.5346% of 12) Natural Minimal Basis 15.94370 ( 99.6481% of 16) Natural Rydberg Basis 0.05630 ( 0.3519% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 2.70)3S( 0.01)3p( 0.01)3d( 0.01) H 2 1S( 0.86) H 3 1S( 0.86) O 4 [core]2S( 1.72)2p( 4.76)3d( 0.02) 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 15.35058 0.64942 2 5 0 1 2 1 0.06 2(2) 1.90 15.35058 0.64942 2 5 0 1 2 1 0.06 3(1) 1.80 15.86379 0.13621 2 4 0 2 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99954 ( 99.989% of 4) Valence Lewis 11.86425 ( 98.869% of 12) ================== ============================ Total Lewis 15.86379 ( 99.149% of 16) ----------------------------------------------------- Valence non-Lewis 0.11325 ( 0.708% of 16) Rydberg non-Lewis 0.02296 ( 0.144% of 16) ================== ============================ Total non-Lewis 0.13621 ( 0.851% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99535) BD ( 1) C 1 - H 2 ( 58.56%) 0.7653* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 0.7067 -0.0096 0.3993 -0.0015 0.0000 0.0000 0.0215 0.0000 0.0000 0.0101 -0.0090 ( 41.44%) 0.6437* H 2 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 -0.0210 -0.0118 0.0000 2. (1.99535) BD ( 1) C 1 - H 3 ( 58.56%) 0.7653* C 1 s( 34.04%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 -0.7067 0.0096 0.3994 -0.0015 0.0000 0.0000 -0.0215 0.0000 0.0000 0.0100 -0.0090 ( 41.44%) 0.6437* H 3 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 0.0210 -0.0118 0.0000 3. (1.99992) BD ( 1) C 1 - O 4 ( 35.49%) 0.5958* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0431 0.0000 0.0000 -0.0392 0.0000 0.0000 ( 64.51%) 0.8032* O 4 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0099 0.0000 0.0000 0.0592 0.0000 0.0000 4. (1.99987) BD ( 2) C 1 - O 4 ( 33.67%) 0.5803* C 1 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) -0.0001 -0.5626 0.0711 0.0045 0.0000 0.0000 0.8178 0.0904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0338 0.0140 ( 66.33%) 0.8144* O 4 s( 40.86%)p 1.44( 58.68%)d 0.01( 0.46%) 0.0000 -0.6385 0.0307 0.0001 0.0000 0.0000 -0.7659 0.0138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0604 0.0308 5. (1.99972) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99983) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98778) LP ( 1) O 4 s( 59.18%)p 0.69( 40.76%)d 0.00( 0.06%) -0.0003 0.7691 0.0170 0.0001 0.0000 0.0000 -0.6384 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.0140 8. (1.88599) LP ( 2) O 4 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.9988 0.0135 0.0000 0.0000 0.0000 0.0000 0.0474 0.0000 0.0000 0.0000 0.0000 9. (0.00907) RY*( 1) C 1 s( 28.44%)p 2.51( 71.35%)d 0.01( 0.21%) 0.0000 0.0532 0.5277 -0.0563 0.0000 0.0000 -0.0997 0.8388 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0377 -0.0254 10. (0.00273) RY*( 2) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 0.0001 0.0000 -0.0305 -0.0009 0.0000 -0.0001 0.0000 0.0000 0.9995 0.0000 0.0000 0.0000 0.0000 11. (0.00001) RY*( 3) C 1 s( 71.29%)p 0.40( 28.69%)d 0.00( 0.03%) 12. (0.00001) RY*( 4) C 1 s( 5.64%)p 0.06( 0.32%)d16.67( 94.04%) 13. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 17. (0.00000) RY*( 9) C 1 s( 94.34%)p 0.00( 0.00%)d 0.06( 5.66%) 18. (0.00000) RY*(10) C 1 s( 0.06%)p 0.82( 0.04%)d99.99( 99.90%) 19. (0.00335) RY*( 1) H 2 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 0.0938 -0.0364 0.0000 20. (0.00003) RY*( 2) H 2 s( 0.93%)p99.99( 99.07%) 21. (0.00004) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00003) RY*( 4) H 2 s( 0.15%)p99.99( 99.85%) 23. (0.00335) RY*( 1) H 3 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 -0.0938 -0.0363 0.0000 24. (0.00003) RY*( 2) H 3 s( 0.93%)p99.99( 99.07%) 25. (0.00004) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 26. (0.00003) RY*( 4) H 3 s( 0.14%)p99.99( 99.86%) 27. (0.00385) RY*( 1) O 4 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 -0.0164 0.9980 0.0000 0.0000 0.0000 0.0000 0.0608 0.0000 0.0000 0.0000 0.0000 28. (0.00037) RY*( 2) O 4 s( 20.72%)p 2.32( 47.97%)d 1.51( 31.31%) 0.0000 0.0241 0.4527 -0.0410 0.0000 0.0000 0.0595 0.6900 0.0000 0.0000 0.0001 0.0000 0.0000 0.5305 0.1779 29. (0.00000) RY*( 3) O 4 s( 69.80%)p 0.43( 30.20%)d 0.00( 0.00%) 30. (0.00000) RY*( 4) O 4 s( 99.87%)p 0.00( 0.08%)d 0.00( 0.05%) 31. (0.00000) RY*( 5) O 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 32. (0.00000) RY*( 6) O 4 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 33. (0.00000) RY*( 7) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 35. (0.00001) RY*( 9) O 4 s( 8.88%)p 2.33( 20.66%)d 7.94( 70.46%) 36. (0.00000) RY*(10) O 4 s( 0.69%)p 2.38( 1.65%)d99.99( 97.66%) 37. (0.05662) BD*( 1) C 1 - H 2 ( 41.44%) 0.6437* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5831 -0.0195 -0.0011 -0.7067 0.0096 -0.3993 0.0015 0.0000 0.0000 -0.0215 0.0000 0.0000 -0.0101 0.0090 ( 58.56%) -0.7653* H 2 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 0.0210 0.0118 0.0000 38. (0.05662) BD*( 1) C 1 - H 3 ( 41.44%) 0.6437* C 1 s( 34.04%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5831 -0.0195 -0.0011 0.7067 -0.0096 -0.3994 0.0015 0.0000 0.0000 0.0215 0.0000 0.0000 -0.0100 0.0090 ( 58.56%) -0.7653* H 3 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 -0.0210 0.0118 0.0000 39. (0.00000) BD*( 1) C 1 - O 4 ( 64.51%) 0.8032* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) ( 35.49%) -0.5958* O 4 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 40. (0.00000) BD*( 2) C 1 - O 4 ( 66.33%) 0.8144* C 1 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) ( 33.67%) -0.5803* O 4 s( 40.86%)p 1.44( 58.68%)d 0.01( 0.46%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 90.0 32.4 90.0 29.7 2.7 -- -- -- 2. BD ( 1) C 1 - H 3 90.0 147.6 90.0 150.3 2.7 -- -- -- 3. BD ( 1) C 1 - O 4 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 7. LP ( 1) O 4 -- -- 90.0 270.0 -- -- -- -- 8. LP ( 2) O 4 -- -- 90.0 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 / 27. RY*( 1) O 4 1.79 1.66 0.049 2. BD ( 1) C 1 - H 3 / 27. RY*( 1) O 4 1.79 1.66 0.049 4. BD ( 2) C 1 - O 4 / 9. RY*( 1) C 1 1.00 1.73 0.037 5. CR ( 1) C 1 / 28. RY*( 2) O 4 0.69 11.55 0.080 6. CR ( 1) O 4 / 9. RY*( 1) C 1 4.51 19.56 0.266 7. LP ( 1) O 4 / 9. RY*( 1) C 1 9.81 1.36 0.103 7. LP ( 1) O 4 / 37. BD*( 1) C 1 - H 2 0.82 1.12 0.027 7. LP ( 1) O 4 / 38. BD*( 1) C 1 - H 3 0.82 1.12 0.027 8. LP ( 2) O 4 / 10. RY*( 2) C 1 2.01 3.09 0.072 8. LP ( 2) O 4 / 32. RY*( 6) O 4 0.70 2.21 0.036 8. LP ( 2) O 4 / 37. BD*( 1) C 1 - H 2 20.64 0.68 0.107 8. LP ( 2) O 4 / 38. BD*( 1) C 1 - H 3 20.64 0.68 0.107 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O) 1. BD ( 1) C 1 - H 2 1.99535 -0.56520 27(v) 2. BD ( 1) C 1 - H 3 1.99535 -0.56521 27(v) 3. BD ( 1) C 1 - O 4 1.99992 -0.39909 4. BD ( 2) C 1 - O 4 1.99987 -1.08671 9(g) 5. CR ( 1) C 1 1.99972 -10.18130 28(v) 6. CR ( 1) O 4 1.99983 -18.91921 9(v) 7. LP ( 1) O 4 1.98778 -0.71581 9(v),38(v),37(v) 8. LP ( 2) O 4 1.88599 -0.28110 38(v),37(v),10(v),32(g) 9. RY*( 1) C 1 0.00907 0.64243 10. RY*( 2) C 1 0.00273 2.81167 11. RY*( 3) C 1 0.00001 1.03808 12. RY*( 4) C 1 0.00001 2.55577 13. RY*( 5) C 1 0.00000 0.50526 14. RY*( 6) C 1 0.00000 0.66122 15. RY*( 7) C 1 0.00000 1.82172 16. RY*( 8) C 1 0.00000 2.24378 17. RY*( 9) C 1 0.00000 3.48688 18. RY*( 10) C 1 0.00000 2.26761 19. RY*( 1) H 2 0.00335 0.61285 20. RY*( 2) H 2 0.00003 2.73794 21. RY*( 3) H 2 0.00004 2.16359 22. RY*( 4) H 2 0.00003 2.54983 23. RY*( 1) H 3 0.00335 0.61282 24. RY*( 2) H 3 0.00003 2.73784 25. RY*( 3) H 3 0.00004 2.16358 26. RY*( 4) H 3 0.00003 2.54994 27. RY*( 1) O 4 0.00385 1.09929 28. RY*( 2) O 4 0.00037 1.37246 29. RY*( 3) O 4 0.00000 1.11070 30. RY*( 4) O 4 0.00000 3.43453 31. RY*( 5) O 4 0.00000 0.95528 32. RY*( 6) O 4 0.00000 1.92737 33. RY*( 7) O 4 0.00000 1.77872 34. RY*( 8) O 4 0.00000 1.82595 35. RY*( 9) O 4 0.00001 2.45087 36. RY*( 10) O 4 0.00000 1.94823 37. BD*( 1) C 1 - H 2 0.05662 0.40102 38. BD*( 1) C 1 - H 3 0.05662 0.40101 39. BD*( 1) C 1 - O 4 0.00000 -0.01176 40. BD*( 2) C 1 - O 4 0.00000 0.60548 ------------------------------- Total Lewis 15.86379 ( 99.1487%) Valence non-Lewis 0.11325 ( 0.7078%) Rydberg non-Lewis 0.02296 ( 0.1435%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0018 -0.0014 0.0013 17.4195 20.2286 32.8928 Low frequencies --- 1200.6504 1274.5415 1554.6391 Diagonal vibrational polarizability: 0.7011225 1.0143241 0.0292912 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 -- 1200.6504 1274.5415 1554.6391 Red. masses -- 1.3703 1.3434 1.1219 Frc consts -- 1.1639 1.2858 1.5976 IR Inten -- 1.5691 12.6619 6.9144 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.15 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.00 -0.70 -0.25 0.65 0.00 -0.35 0.61 0.00 3 1 0.00 0.00 -0.70 -0.25 -0.65 0.00 0.35 0.61 0.00 4 8 0.00 0.00 -0.04 -0.08 0.00 0.00 0.00 -0.09 0.00 4 5 6 A' A' A' Frequencies -- 1845.7412 2897.2822 2954.0283 Red. masses -- 6.7138 1.0452 1.1210 Frc consts -- 13.4760 5.1694 5.7633 IR Inten -- 96.5342 54.5173 159.3301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.56 0.00 0.00 -0.06 0.00 0.10 0.00 0.00 2 1 0.46 -0.24 0.00 0.61 0.36 0.00 -0.60 -0.37 0.00 3 1 -0.46 -0.24 0.00 -0.61 0.36 0.00 -0.60 0.37 0.00 4 8 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Molecular mass: 30.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.33010 46.73238 53.06248 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 13.68285 1.85340 1.63230 Rotational constants (GHZ): 285.10468 38.61864 34.01162 Zero-point vibrational energy 70142.3 (Joules/Mol) 16.76442 (Kcal/Mol) Vibrational temperatures: 1727.47 1833.78 2236.78 2655.61 4168.54 (Kelvin) 4250.18 Zero-point correction= 0.026716 (Hartree/Particle) Thermal correction to Energy= 0.029583 Thermal correction to Enthalpy= 0.030527 Thermal correction to Gibbs Free Energy= 0.005052 Sum of electronic and zero-point Energies= -114.476484 Sum of electronic and thermal Energies= -114.473617 Sum of electronic and thermal Enthalpies= -114.472673 Sum of electronic and thermal Free Energies= -114.498147 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.563 6.411 53.616 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.130 Rotational 0.889 2.981 17.402 Vibrational 16.786 0.449 0.084 Q Log10(Q) Ln(Q) Total Bot 0.474549D-02 -2.323719 -5.350560 Total V=0 0.921875D+10 9.964672 22.944505 Vib (Bot) 0.517798D-12 -12.285840 -28.289191 Vib (V=0) 0.100589D+01 0.002551 0.005874 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.646199D+07 6.810366 15.681448 Rotational 0.141826D+04 3.151754 7.257183 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076110 0.000097120 0.000000000 2 1 -0.000043259 0.000058801 0.000000000 3 1 0.000077531 0.000007370 0.000000000 4 8 -0.000110382 -0.000163291 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163291 RMS 0.000073862 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000196604 RMS 0.000084896 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 A1 A2 R1 0.30386 R2 0.00606 0.30385 R3 0.03802 0.03801 0.89913 A1 0.00844 0.00844 -0.03583 0.08841 A2 0.00173 -0.01017 0.01793 -0.04421 0.11787 A3 -0.01017 0.00173 0.01790 -0.04420 -0.07366 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.11785 D1 0.00000 0.06140 ITU= 0 Eigenvalues --- 0.06140 0.12835 0.19020 0.29912 0.30698 Eigenvalues --- 0.90632 Angle between quadratic step and forces= 31.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014897 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.90D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09865 -0.00007 0.00000 -0.00021 -0.00021 2.09844 R2 2.09866 -0.00008 0.00000 -0.00022 -0.00022 2.09844 R3 2.28045 -0.00020 0.00000 -0.00020 -0.00020 2.28025 A1 2.01095 0.00000 0.00000 -0.00006 -0.00006 2.01088 A2 2.13604 0.00002 0.00000 0.00012 0.00012 2.13615 A3 2.13620 -0.00001 0.00000 -0.00005 -0.00005 2.13615 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000270 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-3.772186D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1106 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1106 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2068 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 115.2188 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.3859 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.3954 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RB3LYP|6-31G(d,p)|C1H2O1|YR316|20- Feb-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Methanal||0,1|C,0.5157706847,-0.5665335637,0.|H,1.030639 7546,-1.5505302532,0.|H,-0.5938184952,-0.6130727766,0.|O,1.1190363559, 0.4786213834,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-114.5031993|R MSD=6.049e-010|RMSF=7.386e-005|ZeroPoint=0.0267158|Thermal=0.0295826|D ipole=-0.4293278,-0.7437961,0.|DipoleDeriv=0.8930982,0.0555323,0.,0.05 55104,0.9572641,0.,0.,0.,0.1796399,-0.0836398,0.125681,0.,0.1186027,-0 .1985461,0.,0.,0.,0.0659547,-0.2755927,0.0076955,0.,0.0147599,-0.00658 62,0.,0.,0.,0.0659647,-0.5338657,-0.1889087,0.,-0.1888731,-0.7521319,0 .,0.,0.,-0.3115593|Polar=15.3368634,1.8378722,17.4592262,0.,0.,6.97557 58|PG=CS [SG(C1H2O1)]|NImag=0||0.68993056,0.18826141,0.90741392,0.,0., 0.17446358,-0.13487496,0.09565490,0.,0.12049123,0.10071254,-0.20232274 ,0.,-0.09914192,0.25031785,0.,0.,-0.05841401,0.,0.,0.01958815,-0.27049 626,0.02233705,0.,-0.01169569,0.00112888,0.,0.30370515,0.01727422,-0.0 6669971,0.,0.02439287,0.00305067,0.,0.00672881,0.06708749,0.,0.,-0.058 40999,0.,0.,0.01954795,0.,0.,0.01959010,-0.28455935,-0.30625336,0.,0.0 2607942,-0.00269950,0.,-0.02151320,-0.04839589,0.,0.27999312,-0.306248 16,-0.63839148,0.,-0.02090585,-0.05104579,0.,-0.03019474,-0.00343845,0 .,0.35734876,0.69287571,0.,0.,-0.05763957,0.,0.,0.01927792,0.,0.,0.019 27194,0.,0.,0.01908971||-0.00007611,-0.00009712,0.,0.00004326,-0.00005 880,0.,-0.00007753,-0.00000737,0.,0.00011038,0.00016329,0.|||@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 20 17:15:24 2017.