Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6276. 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 10-Mar-2017 ****************************************** %chk=H:\1styearlab\mjb216_formaldehyde_optf.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.3706 -0.34867 0. H -0.673 -1.56249 0. H -2.7706 -0.34867 0. O -0.62317 0.95185 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 estimate D2E/DX2 ! ! R2 R(1,3) 1.4 estimate D2E/DX2 ! ! R3 R(1,4) 1.5 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 -1.370598 -0.348675 0.000000 2 1 0 -0.673001 -1.562494 0.000000 3 1 0 -2.770598 -0.348675 0.000000 4 8 0 -0.623173 0.951846 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.400000 0.000000 3 H 1.400000 2.423484 0.000000 4 O 1.500000 2.514834 2.510536 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 0.000260 0.662350 0.000000 2 1 0 1.209914 1.367147 0.000000 3 1 0 -1.213559 1.359948 0.000000 4 8 0 0.000260 -0.837650 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 170.7593813 25.2791849 22.0194325 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 25.0574680981 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= 2.33D-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) = -114.358141491 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0179 ********************************************************************** 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 -- -19.18924 -10.36226 -0.94037 -0.61238 -0.42421 Alpha occ. eigenvalues -- -0.40472 -0.33130 -0.27283 Alpha virt. eigenvalues -- -0.10696 -0.03162 0.06897 0.12322 0.48314 Alpha virt. eigenvalues -- 0.51196 0.64251 0.65538 0.71619 0.73502 Alpha virt. eigenvalues -- 0.88947 0.93854 1.04581 1.27536 1.44380 Alpha virt. eigenvalues -- 1.47676 1.49964 1.58666 1.82458 1.82790 Alpha virt. eigenvalues -- 1.85554 1.92588 2.09179 2.18657 2.26513 Alpha virt. eigenvalues -- 2.27235 2.28946 2.70342 2.74040 2.89162 Alpha virt. eigenvalues -- 3.53470 4.07713 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18924 -10.36226 -0.94037 -0.61238 -0.42421 1 1 C 1S 0.00002 0.99312 -0.07991 -0.18545 0.00010 2 2S 0.00012 0.04534 0.16438 0.40549 -0.00030 3 2PX 0.00000 0.00000 -0.00001 -0.00001 0.41738 4 2PY -0.00033 -0.00010 -0.11581 0.10719 0.00307 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00140 -0.00731 0.08490 0.41052 -0.00007 7 3PX 0.00000 0.00000 0.00005 -0.00002 0.19359 8 3PY 0.00093 -0.00032 0.00386 0.05849 0.00118 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00007 -0.00885 -0.00988 0.00132 0.00001 11 4YY 0.00035 -0.00858 0.01784 -0.01166 -0.00004 12 4ZZ 0.00011 -0.00893 -0.01012 -0.01554 0.00001 13 4XY 0.00000 0.00000 0.00000 0.00006 0.01285 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 0.00006 -0.00015 0.01569 0.13431 0.20827 17 2S -0.00004 0.00121 0.00218 0.07848 0.20853 18 3PX 0.00001 0.00019 -0.00252 -0.01132 -0.00791 19 3PY -0.00006 0.00012 -0.00296 -0.00546 -0.00711 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00006 -0.00015 0.01578 0.13402 -0.20718 22 2S -0.00004 0.00122 0.00228 0.07825 -0.20727 23 3PX -0.00001 -0.00019 0.00255 0.01134 -0.00789 24 3PY -0.00006 0.00012 -0.00297 -0.00537 0.00707 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 O 1S 0.99302 -0.00009 -0.20953 0.08482 -0.00051 27 2S 0.02595 -0.00011 0.47453 -0.19293 0.00101 28 2PX 0.00000 0.00000 0.00000 -0.00004 0.21026 29 2PY 0.00069 -0.00007 0.09946 0.13698 -0.00325 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S 0.00935 0.00122 0.47115 -0.26712 0.00234 32 3PX 0.00000 0.00000 -0.00001 -0.00001 0.12279 33 3PY 0.00034 -0.00019 0.05292 0.06417 -0.00174 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XX -0.00744 -0.00009 -0.00990 0.00260 -0.00005 36 4YY -0.00752 -0.00071 0.01283 0.01564 -0.00022 37 4ZZ -0.00747 -0.00005 -0.00405 0.00066 -0.00004 38 4XY 0.00000 0.00000 0.00001 0.00000 0.01242 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 -- -0.40472 -0.33130 -0.27283 -0.10696 -0.03162 1 1 C 1S -0.01518 0.00000 -0.00009 0.00000 -0.14461 2 2S 0.04756 0.00000 0.00014 0.00000 0.29575 3 2PX 0.00324 0.00000 -0.08612 0.00000 0.00064 4 2PY -0.38943 0.00000 0.00026 0.00000 0.16948 5 2PZ 0.00000 0.33691 0.00000 0.52976 0.00000 6 3S 0.01539 0.00000 0.00052 0.00000 1.04630 7 3PX 0.00162 0.00000 0.04521 0.00000 0.00042 8 3PY -0.15596 0.00000 0.00052 0.00000 0.22233 9 3PZ 0.00000 0.24455 0.00000 0.46765 0.00000 10 4XX -0.01618 0.00000 0.00007 0.00000 -0.02702 11 4YY 0.01953 0.00000 -0.00013 0.00000 -0.02674 12 4ZZ -0.00188 0.00000 0.00000 0.00000 0.00171 13 4XY 0.00001 0.00000 -0.03415 0.00000 -0.00005 14 4XZ 0.00000 0.00001 0.00000 0.00001 0.00000 15 4YZ 0.00000 -0.01856 0.00000 0.02087 0.00000 16 2 H 1S -0.10457 0.00000 -0.13340 0.00000 -0.20079 17 2S -0.11605 0.00000 -0.22040 0.00000 -0.79193 18 3PX 0.00570 0.00000 0.00550 0.00000 -0.00963 19 3PY -0.00205 0.00000 0.00144 0.00000 -0.00346 20 3PZ 0.00000 0.00490 0.00000 0.01328 0.00000 21 3 H 1S -0.10686 0.00000 0.13362 0.00000 -0.20015 22 2S -0.11847 0.00000 0.22028 0.00000 -0.78893 23 3PX -0.00576 0.00000 0.00554 0.00000 0.00960 24 3PY -0.00200 0.00000 -0.00136 0.00000 -0.00334 25 3PZ 0.00000 0.00490 0.00000 0.01325 0.00000 26 4 O 1S 0.06224 0.00000 0.00000 0.00000 0.01660 27 2S -0.11762 0.00000 -0.00009 0.00000 -0.04378 28 2PX 0.00199 0.00000 0.61714 0.00000 -0.00077 29 2PY 0.47681 0.00000 -0.00079 0.00000 -0.19444 30 2PZ 0.00000 0.51942 0.00000 -0.42316 0.00000 31 3S -0.29475 0.00000 0.00027 0.00000 -0.09679 32 3PX 0.00120 0.00000 0.43459 0.00000 -0.00065 33 3PY 0.26433 0.00000 -0.00042 0.00000 -0.17958 34 3PZ 0.00000 0.35179 0.00000 -0.36461 0.00000 35 4XX 0.00647 0.00000 -0.00002 0.00000 -0.00233 36 4YY 0.03083 0.00000 -0.00004 0.00000 0.00246 37 4ZZ 0.00519 0.00000 -0.00003 0.00000 0.00244 38 4XY 0.00011 0.00000 0.01591 0.00000 0.00002 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.02373 0.00000 0.00114 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.06897 0.12322 0.48314 0.51196 0.64251 1 1 C 1S -0.00018 0.06198 -0.01456 0.00000 -0.00012 2 2S 0.00027 -0.09648 0.37454 0.00000 -0.00753 3 2PX 0.57886 0.00421 0.00255 0.00000 -1.00888 4 2PY -0.00276 0.45441 -0.93760 0.00000 -0.00300 5 2PZ 0.00000 0.00000 0.00000 -1.04136 0.00000 6 3S 0.00109 -0.54090 -0.62423 0.00000 0.00615 7 3PX 0.83595 0.00629 -0.00228 0.00000 1.95616 8 3PY -0.00621 1.14112 1.60405 0.00000 0.01093 9 3PZ 0.00000 0.00000 0.00000 1.15399 0.00000 10 4XX 0.00027 -0.01888 -0.00114 0.00000 -0.00229 11 4YY -0.00035 0.04263 -0.03278 0.00000 -0.00103 12 4ZZ 0.00007 -0.01102 0.03196 0.00000 0.00038 13 4XY -0.00458 -0.00005 -0.00012 0.00000 -0.03026 14 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02374 0.00000 16 2 H 1S -0.11583 -0.01563 -0.03297 0.00000 0.03403 17 2S -0.89780 -0.28960 -0.18945 0.00000 -0.91307 18 3PX -0.00915 -0.01038 0.00814 0.00000 0.06034 19 3PY -0.01446 0.01805 0.03322 0.00000 -0.00250 20 3PZ 0.00000 0.00000 0.00000 0.01910 0.00000 21 3 H 1S 0.11663 -0.01472 -0.03376 0.00000 -0.05004 22 2S 0.90547 -0.27166 -0.18659 0.00000 0.92194 23 3PX -0.00944 0.01003 -0.00832 0.00000 0.05989 24 3PY 0.01411 0.01830 0.03305 0.00000 0.00392 25 3PZ 0.00000 0.00000 0.00000 0.01906 0.00000 26 4 O 1S 0.00053 -0.08459 -0.01413 0.00000 -0.00018 27 2S -0.00107 0.14206 -0.06227 0.00000 -0.00272 28 2PX -0.17998 -0.00115 -0.00004 0.00000 -0.28004 29 2PY -0.00286 0.41234 -0.29752 0.00000 -0.00052 30 2PZ 0.00000 0.00000 0.00000 -0.07727 0.00000 31 3S -0.00498 0.93445 0.91273 0.00000 0.00880 32 3PX -0.21949 -0.00146 0.00035 0.00000 -0.08850 33 3PY -0.00417 0.69825 0.40101 0.00000 0.00261 34 3PZ 0.00000 0.00000 0.00000 -0.12622 0.00000 35 4XX 0.00018 -0.03050 -0.06730 0.00000 -0.00092 36 4YY -0.00003 -0.00978 0.10997 0.00000 -0.00104 37 4ZZ 0.00010 -0.02688 -0.06491 0.00000 -0.00100 38 4XY 0.01027 0.00009 0.00010 0.00000 -0.00723 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 -0.03542 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.65538 0.71619 0.73502 0.88947 0.93854 1 1 C 1S 0.02146 -0.00007 0.00640 0.01833 0.00000 2 2S 0.57692 0.00331 -1.40420 0.63668 0.00000 3 2PX -0.01124 -0.13137 0.00139 -0.00046 0.00000 4 2PY 0.04113 0.00061 -0.35137 -0.08999 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.04097 6 3S -0.56374 -0.00682 2.57039 -0.99177 0.00000 7 3PX 0.02243 0.33927 -0.00335 0.00077 0.00000 8 3PY -0.23760 -0.00066 0.56835 0.17313 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.31640 10 4XX 0.22480 -0.00094 -0.05009 0.00952 0.00000 11 4YY 0.06606 0.00074 -0.07576 0.18273 0.00000 12 4ZZ -0.05416 0.00046 -0.07738 -0.02886 0.00000 13 4XY 0.00066 0.17925 0.00061 -0.00051 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.09206 16 2 H 1S 0.76130 0.80587 0.39256 0.01150 0.00000 17 2S -0.51689 -0.98083 -1.09010 0.17620 0.00000 18 3PX -0.02050 -0.03709 0.02073 -0.02151 0.00000 19 3PY -0.04266 0.00471 0.02293 0.02153 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03821 21 3 H 1S 0.75722 -0.81037 0.38826 0.01353 0.00000 22 2S -0.49292 0.98856 -1.08728 0.17546 0.00000 23 3PX 0.02188 -0.03702 -0.02114 0.02154 0.00000 24 3PY -0.04236 -0.00519 0.02273 0.02173 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03795 26 4 O 1S 0.00556 0.00002 0.00620 -0.01123 0.00000 27 2S 0.29806 -0.00266 -0.28769 -0.83154 0.00000 28 2PX -0.00256 0.32329 0.00029 -0.00237 0.00000 29 2PY -0.01704 -0.00002 0.15174 0.63872 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 -0.94152 31 3S -0.51876 0.00469 0.25594 1.63750 0.00000 32 3PX -0.00156 -0.28710 0.00014 0.00243 0.00000 33 3PY -0.02955 -0.00005 -0.29831 -0.68206 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 1.11853 35 4XX 0.09120 -0.00075 -0.07941 -0.29304 0.00000 36 4YY 0.13313 -0.00078 -0.14477 -0.21295 0.00000 37 4ZZ 0.08540 -0.00089 -0.05282 -0.30456 0.00000 38 4XY -0.00018 -0.05703 -0.00005 0.00012 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 40 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00165 21 22 23 24 25 V V V V V Eigenvalues -- 1.04581 1.27536 1.44380 1.47676 1.49964 1 1 C 1S -0.00009 0.01202 0.00000 0.00000 0.00015 2 2S 0.00058 0.37435 0.00000 0.00000 0.00020 3 2PX 0.26932 -0.00092 0.00000 0.00000 -0.18609 4 2PY 0.00193 0.24009 0.00000 0.00000 -0.00088 5 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0.01810 0.04413 0.01286 0.00000 23 3PX -0.00002 0.00119 0.00118 0.00075 0.00000 24 3PY -0.00001 0.00040 0.00073 -0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 26 4 O 1S 0.00000 0.00003 0.00000 -0.00023 0.00000 27 2S 0.00000 -0.00077 0.00000 0.00731 0.00000 28 2PX 0.00000 0.00000 0.00216 0.00000 0.00000 29 2PY -0.00020 0.01788 0.00000 0.05679 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.01090 31 3S 0.00115 -0.02052 0.00000 -0.01562 0.00000 32 3PX 0.00000 0.00000 0.00464 0.00000 0.00000 33 3PY -0.00370 0.04161 0.00000 0.06844 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.03977 35 4XX 0.00000 -0.00003 0.00000 0.00021 0.00000 36 4YY -0.00023 0.00481 0.00000 0.00793 0.00000 37 4ZZ 0.00000 -0.00002 0.00000 0.00028 0.00000 38 4XY 0.00000 0.00000 0.00090 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 0.00189 6 7 8 9 10 6 3S 0.35205 7 3PX 0.00000 0.07905 8 3PY 0.00000 0.00000 0.05552 9 3PZ 0.00000 0.00000 0.00000 0.11961 10 4XX -0.00061 0.00000 0.00000 0.00000 0.00088 11 4YY -0.00366 0.00000 0.00000 0.00000 -0.00029 12 4ZZ -0.00907 0.00000 0.00000 0.00000 0.00013 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 0.02838 0.02677 0.01115 0.00000 0.00063 17 2S 0.03421 0.03113 0.01370 0.00000 0.00120 18 3PX 0.00122 0.00018 0.00038 0.00000 0.00003 19 3PY 0.00038 0.00032 0.00000 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00033 0.00000 21 3 H 1S 0.02840 0.02696 0.01104 0.00000 0.00065 22 2S 0.03437 0.03139 0.01362 0.00000 0.00125 23 3PX 0.00123 0.00019 0.00038 0.00000 0.00003 24 3PY 0.00037 0.00031 0.00000 0.00000 -0.00002 25 3PZ 0.00000 0.00000 0.00000 0.00033 0.00000 26 4 O 1S 0.00105 0.00000 0.00067 0.00000 0.00000 27 2S -0.01577 0.00000 -0.00683 0.00000 -0.00009 28 2PX 0.00000 0.01423 0.00000 0.00000 0.00000 29 2PY 0.01739 0.00000 0.01849 0.00000 -0.00044 30 2PZ 0.00000 0.00000 0.00000 0.02634 0.00000 31 3S -0.06185 0.00000 -0.03843 0.00000 -0.00007 32 3PX 0.00000 0.03521 0.00000 0.00000 0.00000 33 3PY 0.03296 0.00000 0.02021 0.00000 -0.00287 34 3PZ 0.00000 0.00000 0.00000 0.06976 0.00000 35 4XX 0.00014 0.00000 0.00071 0.00000 0.00000 36 4YY 0.00484 0.00000 0.00320 0.00000 -0.00012 37 4ZZ 0.00001 0.00000 0.00063 0.00000 0.00000 38 4XY 0.00000 0.00090 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 0.00168 0.00000 11 12 13 14 15 11 4YY 0.00182 12 4ZZ 0.00003 0.00085 13 4XY 0.00000 0.00000 0.00266 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00069 16 2 H 1S -0.00061 -0.00018 0.00206 0.00000 0.00000 17 2S -0.00167 -0.00050 0.00141 0.00000 0.00000 18 3PX -0.00005 -0.00001 0.00012 0.00000 0.00000 19 3PY 0.00000 -0.00001 0.00002 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 21 3 H 1S -0.00061 -0.00018 0.00204 0.00000 0.00000 22 2S -0.00171 -0.00050 0.00140 0.00000 0.00000 23 3PX -0.00005 -0.00001 0.00012 0.00000 0.00000 24 3PY 0.00000 -0.00001 0.00002 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 26 4 O 1S -0.00008 0.00000 0.00000 0.00000 0.00000 27 2S 0.00257 -0.00005 0.00000 0.00000 0.00000 28 2PX 0.00000 0.00000 0.00219 0.00000 0.00000 29 2PY 0.00403 -0.00021 0.00000 0.00000 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00115 31 3S 0.00333 -0.00002 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.00471 0.00000 0.00000 33 3PY 0.00463 -0.00123 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00232 35 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 36 4YY 0.00055 -0.00008 0.00000 0.00000 0.00000 37 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00017 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 0.00019 16 17 18 19 20 16 2 H 1S 0.18078 17 2S 0.12579 0.22338 18 3PX 0.00000 0.00000 0.00052 19 3PY 0.00000 0.00000 0.00000 0.00019 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 21 3 H 1S -0.00005 -0.00419 0.00000 0.00000 0.00000 22 2S -0.00419 -0.02649 -0.00009 0.00000 0.00000 23 3PX 0.00000 -0.00009 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 0.00000 -0.00001 0.00000 0.00000 0.00000 28 2PX -0.00001 -0.00228 0.00000 0.00000 0.00000 29 2PY -0.00002 -0.00202 0.00000 0.00000 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S 0.00006 0.00286 0.00000 -0.00001 0.00000 32 3PX -0.00111 -0.01216 -0.00002 0.00001 0.00000 33 3PY -0.00116 -0.00813 -0.00002 0.00006 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 35 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 36 4YY 0.00000 -0.00027 0.00000 0.00000 0.00000 37 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 38 4XY 0.00000 -0.00005 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 0.18081 22 2S 0.12581 0.22330 23 3PX 0.00000 0.00000 0.00052 24 3PY 0.00000 0.00000 0.00000 0.00019 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 26 4 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 27 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 28 2PX -0.00001 -0.00231 0.00000 0.00000 0.00000 29 2PY -0.00002 -0.00204 0.00000 0.00000 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S 0.00006 0.00288 0.00000 -0.00001 0.00000 32 3PX -0.00113 -0.01227 -0.00002 0.00001 0.00000 33 3PY -0.00117 -0.00820 -0.00002 0.00006 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 35 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 36 4YY 0.00000 -0.00028 0.00000 0.00000 0.00000 37 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 38 4XY 0.00000 -0.00005 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 2.08211 27 2S -0.04550 0.55382 28 2PX 0.00000 0.00000 0.85016 29 2PY 0.00000 0.00000 0.00000 0.51204 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.53959 31 3S -0.04364 0.47349 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.29492 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.14052 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.18328 35 4XX -0.00031 -0.00673 0.00000 0.00000 0.00000 36 4YY -0.00046 -0.00082 0.00000 0.00000 0.00000 37 4ZZ -0.00041 -0.00312 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 0.76061 32 3PX 0.00000 0.40790 33 3PY 0.00000 0.00000 0.15359 34 3PZ 0.00000 0.00000 0.00000 0.24751 35 4XX -0.01025 0.00000 0.00000 0.00000 0.00040 36 4YY -0.01020 0.00000 0.00000 0.00000 0.00011 37 4ZZ -0.00515 0.00000 0.00000 0.00000 0.00009 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 0.00283 37 4ZZ 0.00012 0.00020 38 4XY 0.00000 0.00000 0.00081 39 4XZ 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 Gross orbital populations: 1 1 1 C 1S 1.99205 2 2S 0.75647 3 2PX 0.61560 4 2PY 0.60210 5 2PZ 0.37381 6 3S 0.70645 7 3PX 0.33428 8 3PY 0.18029 9 3PZ 0.31193 10 4XX -0.00420 11 4YY 0.00516 12 4ZZ -0.02388 13 4XY 0.01692 14 4XZ 0.00000 15 4YZ 0.00433 16 2 H 1S 0.42340 17 2S 0.44938 18 3PX 0.00535 19 3PY 0.00206 20 3PZ 0.00055 21 3 H 1S 0.42350 22 2S 0.44946 23 3PX 0.00538 24 3PY 0.00203 25 3PZ 0.00055 26 4 O 1S 1.99321 27 2S 0.95747 28 2PX 1.15904 29 2PY 0.76218 30 2PZ 0.76126 31 3S 1.03865 32 3PX 0.72070 33 3PY 0.43556 34 3PZ 0.54267 35 4XX -0.01577 36 4YY 0.01192 37 4ZZ -0.00746 38 4XY 0.00269 39 4XZ 0.00000 40 4YZ 0.00489 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.931968 0.283714 0.284167 0.371475 2 H 0.283714 0.656499 -0.035104 -0.024371 3 H 0.284167 -0.035104 0.656484 -0.024625 4 O 0.371475 -0.024371 -0.024625 8.044538 Mulliken charges: 1 1 C 0.128676 2 H 0.119262 3 H 0.119079 4 O -0.367017 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367017 4 O -0.367017 Electronic spatial extent (au): = 79.3475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 2.9277 Z= 0.0000 Tot= 2.9277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.0601 YY= -11.5699 ZZ= -12.5242 XY= 0.0085 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6580 YY= 0.1482 ZZ= -0.8061 XY= 0.0085 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0126 YYY= -1.6431 ZZZ= 0.0000 XYY= 0.0204 XXY= 1.8872 XXZ= 0.0000 XZZ= 0.0013 YZZ= -1.6579 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5769 YYYY= -63.8169 ZZZZ= -10.9095 XXXY= -0.0121 XXXZ= 0.0000 YYYX= 0.0421 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4428 XXZZ= -6.4896 YYZZ= -13.0931 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0019 N-N= 2.505746809810D+01 E-N=-3.177527538015D+02 KE= 1.123504091042D+02 Symmetry A' KE= 1.087184599222D+02 Symmetry A" KE= 3.631949182014D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.189236 29.040696 2 O -10.362257 15.900061 3 O -0.940367 2.666092 4 O -0.612379 1.655827 5 O -0.424212 0.979355 6 O -0.404725 1.941340 7 O -0.331299 1.815975 8 O -0.272834 2.175858 9 V -0.106957 1.834089 10 V -0.031619 1.339223 11 V 0.068967 1.358141 12 V 0.123215 2.179075 13 V 0.483139 2.220237 14 V 0.511960 2.041739 15 V 0.642511 2.203887 16 V 0.655376 1.661402 17 V 0.716189 2.038524 18 V 0.735018 1.997338 19 V 0.889474 2.568348 20 V 0.938536 3.494213 21 V 1.045811 3.173474 22 V 1.275363 2.813066 23 V 1.443798 2.517954 24 V 1.476764 2.525378 25 V 1.499640 2.631951 26 V 1.586661 2.716759 27 V 1.824579 3.073773 28 V 1.827899 2.802219 29 V 1.855541 3.038945 30 V 1.925880 2.835731 31 V 2.091785 2.928257 32 V 2.186571 3.114310 33 V 2.265132 3.413643 34 V 2.272347 3.207112 35 V 2.289458 3.263905 36 V 2.703424 4.545416 37 V 2.740402 4.034101 38 V 2.891615 4.027160 39 V 3.534698 9.563293 40 V 4.077135 9.481010 Total kinetic energy from orbitals= 1.123504091042D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 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) 1.99981 -10.30654 2 C 1 S Val( 2S) 1.33622 -0.47622 3 C 1 S Ryd( 3S) 0.00327 0.73837 4 C 1 S Ryd( 4S) 0.00000 3.93490 5 C 1 px Val( 2p) 1.11239 -0.16810 6 C 1 px Ryd( 3p) 0.00071 0.68329 7 C 1 py Val( 2p) 0.80062 -0.12355 8 C 1 py Ryd( 3p) 0.00846 0.55887 9 C 1 pz Val( 2p) 0.67266 -0.17859 10 C 1 pz Ryd( 3p) 0.00049 0.51373 11 C 1 dxy Ryd( 3d) 0.00280 2.04449 12 C 1 dxz Ryd( 3d) 0.00000 1.67370 13 C 1 dyz Ryd( 3d) 0.00085 1.79721 14 C 1 dx2y2 Ryd( 3d) 0.00109 2.06679 15 C 1 dz2 Ryd( 3d) 0.00032 1.91706 16 H 2 S Val( 1S) 0.79218 -0.13574 17 H 2 S Ryd( 2S) 0.00094 0.68644 18 H 2 px Ryd( 2p) 0.00063 2.36407 19 H 2 py Ryd( 2p) 0.00022 2.22788 20 H 2 pz Ryd( 2p) 0.00003 2.03888 21 H 3 S Val( 1S) 0.79242 -0.13553 22 H 3 S Ryd( 2S) 0.00094 0.68674 23 H 3 px Ryd( 2p) 0.00063 2.36621 24 H 3 py Ryd( 2p) 0.00022 2.22665 25 H 3 pz Ryd( 2p) 0.00003 2.03917 26 O 4 S Cor( 1S) 1.99993 -19.00531 27 O 4 S Val( 2S) 1.85487 -0.95598 28 O 4 S Ryd( 3S) 0.00166 1.36550 29 O 4 S Ryd( 4S) 0.00000 3.47468 30 O 4 px Val( 2p) 1.91607 -0.27317 31 O 4 px Ryd( 3p) 0.00180 1.00672 32 O 4 py Val( 2p) 1.36921 -0.26914 33 O 4 py Ryd( 3p) 0.00006 0.98280 34 O 4 pz Val( 2p) 1.32458 -0.25310 35 O 4 pz Ryd( 3p) 0.00006 0.94554 36 O 4 dxy Ryd( 3d) 0.00094 1.96301 37 O 4 dxz Ryd( 3d) 0.00000 1.82097 38 O 4 dyz Ryd( 3d) 0.00128 1.90668 39 O 4 dx2y2 Ryd( 3d) 0.00123 2.20862 40 O 4 dz2 Ryd( 3d) 0.00036 1.94502 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.06028 1.99981 3.92190 0.01800 5.93972 H 2 0.20599 0.00000 0.79218 0.00183 0.79401 H 3 0.20575 0.00000 0.79242 0.00182 0.79425 O 4 -0.47203 1.99993 6.46473 0.00737 8.47203 ======================================================================= * Total * 0.00000 3.99974 11.97124 0.02902 16.00000 Natural Population -------------------------------------------------------- Core 3.99974 ( 99.9935% of 4) Valence 11.97124 ( 99.7603% of 12) Natural Minimal Basis 15.97098 ( 99.8186% of 16) Natural Rydberg Basis 0.02902 ( 0.1814% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.34)2p( 2.59)3p( 0.01)3d( 0.01) H 2 1S( 0.79) H 3 1S( 0.79) O 4 [core]2S( 1.85)2p( 4.61) 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 15.84778 0.15222 2 4 0 2 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99974 ( 99.993% of 4) Valence Lewis 11.84805 ( 98.734% of 12) ================== ============================ Total Lewis 15.84778 ( 99.049% of 16) ----------------------------------------------------- Valence non-Lewis 0.14126 ( 0.883% of 16) Rydberg non-Lewis 0.01096 ( 0.068% of 16) ================== ============================ Total non-Lewis 0.15222 ( 0.951% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97583) BD ( 1) C 1 - H 2 ( 61.73%) 0.7857* C 1 s( 32.85%)p 2.04( 67.07%)d 0.00( 0.08%) 0.0000 0.5728 0.0194 0.0000 0.7057 -0.0122 0.4155 0.0017 0.0000 0.0000 0.0235 0.0000 0.0000 0.0132 -0.0072 ( 38.27%) 0.6186* H 2 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0090 -0.0275 -0.0139 0.0000 2. (1.97588) BD ( 1) C 1 - H 3 ( 61.71%) 0.7856* C 1 s( 32.81%)p 2.05( 67.12%)d 0.00( 0.08%) 0.0000 0.5724 0.0195 0.0000 -0.7075 0.0122 0.4128 0.0019 0.0000 0.0000 -0.0234 0.0000 0.0000 0.0134 -0.0072 ( 38.29%) 0.6188* H 3 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0089 0.0276 -0.0137 0.0000 3. (1.99993) BD ( 1) C 1 - O 4 ( 33.70%) 0.5805* C 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0270 0.0000 0.0000 -0.0356 0.0000 0.0000 ( 66.30%) 0.8142* O 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0065 0.0000 0.0000 0.0311 0.0000 0.0000 4. (1.99110) BD ( 2) C 1 - O 4 ( 38.20%) 0.6181* C 1 s( 34.49%)p 1.90( 65.40%)d 0.00( 0.12%) -0.0001 -0.5847 0.0546 -0.0001 -0.0014 -0.0001 0.8047 0.0799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0321 0.0123 ( 61.80%) 0.7861* O 4 s( 17.89%)p 4.58( 81.99%)d 0.01( 0.13%) 0.0000 -0.4215 0.0344 0.0000 -0.0010 0.0000 -0.9055 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0317 0.0160 5. (1.99981) 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. (1.99993) CR ( 1) O 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98831) LP ( 1) O 4 s( 82.22%)p 0.22( 17.77%)d 0.00( 0.00%) -0.0002 0.9067 0.0099 0.0000 0.0019 0.0000 -0.4216 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.0048 8. (1.91699) LP ( 2) O 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0021 0.0000 0.0000 -0.9998 0.0019 0.0001 0.0000 0.0000 0.0000 -0.0219 0.0000 0.0000 0.0000 0.0000 9. (0.00430) RY*( 1) C 1 s( 13.00%)p 6.64( 86.32%)d 0.05( 0.69%) 0.0000 0.0440 0.3578 0.0041 0.0002 -0.0002 -0.0810 0.9255 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0563 -0.0608 10. (0.00244) RY*( 2) C 1 s( 0.00%)p 1.00( 11.35%)d 7.81( 88.65%) 0.0000 0.0000 0.0028 0.0000 0.0255 -0.3359 0.0000 -0.0014 0.0000 0.0000 -0.9415 0.0000 0.0000 0.0021 0.0005 11. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00( 88.76%)d 0.13( 11.24%) 12. (0.00000) RY*( 4) C 1 s( 86.75%)p 0.15( 13.25%)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(100.00%)p 0.00( 0.00%)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( 0.13%)d99.99( 99.87%) 17. (0.00000) RY*( 9) C 1 s( 0.04%)p10.41( 0.42%)d99.99( 99.54%) 18. (0.00000) RY*(10) C 1 s( 0.08%)p 4.00( 0.32%)d99.99( 99.61%) 19. (0.00103) RY*( 1) H 2 s( 97.37%)p 0.03( 2.63%) -0.0096 0.9867 0.0516 -0.1538 0.0000 20. (0.00008) RY*( 2) H 2 s( 2.39%)p40.90( 97.61%) 21. (0.00003) RY*( 3) H 2 s( 0.34%)p99.99( 99.66%) 22. (0.00003) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 23. (0.00103) RY*( 1) H 3 s( 97.24%)p 0.03( 2.76%) -0.0096 0.9861 -0.0512 -0.1580 0.0000 24. (0.00008) RY*( 2) H 3 s( 2.50%)p38.92( 97.50%) 25. (0.00003) RY*( 3) H 3 s( 0.35%)p99.99( 99.65%) 26. (0.00003) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 27. (0.00181) RY*( 1) O 4 s( 0.00%)p 1.00( 99.06%)d 0.01( 0.94%) 0.0000 0.0000 0.0010 0.0005 -0.0002 0.9953 0.0000 -0.0010 0.0000 0.0000 0.0967 0.0000 0.0000 -0.0004 0.0000 28. (0.00003) RY*( 2) O 4 s( 12.14%)p 4.44( 53.83%)d 2.80( 34.03%) 29. (0.00000) RY*( 3) O 4 s( 87.08%)p 0.12( 10.68%)d 0.03( 2.23%) 30. (0.00000) RY*( 4) O 4 s(100.00%)p 0.00( 0.00%)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( 0.98%)d99.99( 99.02%) 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( 0.10%)d99.99( 99.90%) 35. (0.00001) RY*( 9) O 4 s( 0.46%)p53.55( 24.39%)d99.99( 75.16%) 36. (0.00000) RY*(10) O 4 s( 0.22%)p51.51( 11.33%)d99.99( 88.45%) 37. (0.05951) BD*( 1) C 1 - H 2 ( 38.27%) 0.6186* C 1 s( 32.85%)p 2.04( 67.07%)d 0.00( 0.08%) 0.0000 -0.5728 -0.0194 0.0000 -0.7057 0.0122 -0.4155 -0.0017 0.0000 0.0000 -0.0235 0.0000 0.0000 -0.0132 0.0072 ( 61.73%) -0.7857* H 2 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0090 0.0275 0.0139 0.0000 38. (0.05925) BD*( 1) C 1 - H 3 ( 38.29%) 0.6188* C 1 s( 32.81%)p 2.05( 67.12%)d 0.00( 0.08%) 0.0000 -0.5724 -0.0195 0.0000 0.7075 -0.0122 -0.4128 -0.0019 0.0000 0.0000 0.0234 0.0000 0.0000 -0.0134 0.0072 ( 61.71%) -0.7856* H 3 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0089 -0.0276 0.0137 0.0000 39. (0.00000) BD*( 1) C 1 - O 4 ( 66.30%) 0.8142* C 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) ( 33.70%) -0.5805* O 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 40. (0.02249) BD*( 2) C 1 - O 4 ( 61.80%) 0.7861* C 1 s( 34.49%)p 1.90( 65.40%)d 0.00( 0.12%) -0.0001 -0.5847 0.0546 -0.0001 -0.0014 -0.0001 0.8047 0.0799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0321 0.0123 ( 38.20%) -0.6181* O 4 s( 17.89%)p 4.58( 81.99%)d 0.01( 0.13%) 0.0000 -0.4215 0.0344 0.0000 -0.0010 0.0000 -0.9055 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0317 0.0160 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 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 0.82 1.50 0.032 1. BD ( 1) C 1 - H 2 / 38. BD*( 1) C 1 - H 3 3.58 0.59 0.041 1. BD ( 1) C 1 - H 2 / 40. BD*( 2) C 1 - O 4 6.01 0.67 0.057 2. BD ( 1) C 1 - H 3 / 27. RY*( 1) O 4 0.82 1.50 0.032 2. BD ( 1) C 1 - H 3 / 37. BD*( 1) C 1 - H 2 3.56 0.59 0.041 2. BD ( 1) C 1 - H 3 / 40. BD*( 2) C 1 - O 4 5.97 0.67 0.057 4. BD ( 2) C 1 - O 4 / 37. BD*( 1) C 1 - H 2 1.02 0.81 0.026 4. BD ( 2) C 1 - O 4 / 38. BD*( 1) C 1 - H 3 1.03 0.81 0.026 5. CR ( 1) C 1 / 40. BD*( 2) C 1 - O 4 0.86 10.48 0.085 6. CR ( 1) O 4 / 9. RY*( 1) C 1 2.06 19.57 0.179 7. LP ( 1) O 4 / 9. RY*( 1) C 1 4.86 1.42 0.074 7. LP ( 1) O 4 / 37. BD*( 1) C 1 - H 2 0.80 0.94 0.025 7. LP ( 1) O 4 / 38. BD*( 1) C 1 - H 3 0.78 0.94 0.024 8. LP ( 2) O 4 / 10. RY*( 2) C 1 1.49 2.13 0.051 8. LP ( 2) O 4 / 37. BD*( 1) C 1 - H 2 9.24 0.36 0.052 8. LP ( 2) O 4 / 38. BD*( 1) C 1 - H 3 9.18 0.36 0.052 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O) 1. BD ( 1) C 1 - H 2 1.97583 -0.50169 40(g),38(g),27(v) 2. BD ( 1) C 1 - H 3 1.97588 -0.50134 40(g),37(g),27(v) 3. BD ( 1) C 1 - O 4 1.99993 -0.33122 4. BD ( 2) C 1 - O 4 1.99110 -0.72308 38(g),37(g) 5. CR ( 1) C 1 1.99981 -10.30647 40(g) 6. CR ( 1) O 4 1.99993 -19.00581 9(v) 7. LP ( 1) O 4 1.98831 -0.85115 9(v),37(v),38(v) 8. LP ( 2) O 4 1.91699 -0.27355 37(v),38(v),10(v) 9. RY*( 1) C 1 0.00430 0.56695 10. RY*( 2) C 1 0.00244 1.85661 11. RY*( 3) C 1 0.00000 0.86891 12. RY*( 4) C 1 0.00000 0.73857 13. RY*( 5) C 1 0.00000 0.51496 14. RY*( 6) C 1 0.00000 3.93454 15. RY*( 7) C 1 0.00000 1.67370 16. RY*( 8) C 1 0.00000 1.79428 17. RY*( 9) C 1 0.00000 2.05271 18. RY*( 10) C 1 0.00000 1.91011 19. RY*( 1) H 2 0.00103 0.72252 20. RY*( 2) H 2 0.00008 2.19232 21. RY*( 3) H 2 0.00003 2.35789 22. RY*( 4) H 2 0.00003 2.03888 23. RY*( 1) H 3 0.00103 0.72478 24. RY*( 2) H 3 0.00008 2.19221 25. RY*( 3) H 3 0.00003 2.35698 26. RY*( 4) H 3 0.00003 2.03917 27. RY*( 1) O 4 0.00181 1.00305 28. RY*( 2) O 4 0.00003 1.36352 29. RY*( 3) O 4 0.00000 1.34501 30. RY*( 4) O 4 0.00000 3.47316 31. RY*( 5) O 4 0.00000 0.94530 32. RY*( 6) O 4 0.00000 1.96705 33. RY*( 7) O 4 0.00000 1.82097 34. RY*( 8) O 4 0.00000 1.90686 35. RY*( 9) O 4 0.00001 1.94049 36. RY*( 10) O 4 0.00000 1.85086 37. BD*( 1) C 1 - H 2 0.05951 0.08564 38. BD*( 1) C 1 - H 3 0.05925 0.08579 39. BD*( 1) C 1 - O 4 0.00000 -0.09872 40. BD*( 2) C 1 - O 4 0.02249 0.17223 ------------------------------- Total Lewis 15.84778 ( 99.0487%) Valence non-Lewis 0.14126 ( 0.8829%) Rydberg non-Lewis 0.01096 ( 0.0685%) ------------------------------- 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 0.062021841 0.109189363 0.000000000 2 1 -0.045249934 0.076436198 0.000000000 3 1 0.088822038 -0.001405225 0.000000000 4 8 -0.105593945 -0.184220336 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.184220336 RMS 0.079915381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.212337360 RMS 0.093253167 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 0.14371 R2 0.00000 0.14371 R3 0.00000 0.00000 0.32377 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 0.00369 ITU= 0 Eigenvalues --- 0.00369 0.14371 0.14371 0.16000 0.16000 Eigenvalues --- 0.32377 RFO step: Lambda=-1.49213796D-01 EMin= 3.68972041D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.10825537 RMS(Int)= 0.00639310 Iteration 2 RMS(Cart)= 0.00558590 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.75D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64562 -0.08882 0.00000 -0.14651 -0.14651 2.49911 R2 2.64562 -0.08882 0.00000 -0.14651 -0.14651 2.49910 R3 2.83459 -0.21234 0.00000 -0.21691 -0.21691 2.61768 A1 2.09241 -0.00225 0.00000 -0.00351 -0.00351 2.08890 A2 2.09836 0.00078 0.00000 0.00122 0.00122 2.09958 A3 2.09241 0.00147 0.00000 0.00229 0.00229 2.09471 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.212337 0.000450 NO RMS Force 0.093253 0.000300 NO Maximum Displacement 0.171432 0.001800 NO RMS Displacement 0.112447 0.001200 NO Predicted change in Energy=-6.139364D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.365680 -0.339638 0.000000 2 1 0 -0.708503 -1.487266 0.000000 3 1 0 -2.688146 -0.342222 0.000000 4 8 0 -0.675041 0.861128 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.322472 0.000000 3 H 1.322469 2.286944 0.000000 4 O 1.385215 2.348633 2.345346 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 0.000202 0.609560 0.000000 2 1 0 1.142055 1.276721 0.000000 3 1 0 -1.144882 1.271155 0.000000 4 8 0 0.000202 -0.775655 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 191.7576807 29.4837726 25.5546136 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 26.9775078838 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= 1.82D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "H:\1styearlab\mjb216_formaldehyde_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000086 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) = -114.426691864 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0163 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 0.055059898 0.096865400 0.000000000 2 1 -0.041138148 0.066648395 0.000000000 3 1 0.078269749 -0.002701139 0.000000000 4 8 -0.092191500 -0.160812655 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.160812655 RMS 0.070144070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.185364274 RMS 0.081629729 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= -6.86D-02 DEPred=-6.14D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.12D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13544 R2 -0.00825 0.13548 R3 -0.03724 -0.03719 0.17484 A1 -0.00324 -0.00325 -0.00872 0.16057 A2 0.00154 0.00154 0.00408 -0.00029 0.16014 A3 0.00170 0.00171 0.00464 -0.00028 0.00014 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16014 D1 0.00000 0.00369 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.572 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.90619. Iteration 1 RMS(Cart)= 0.13098317 RMS(Int)= 0.09114071 Iteration 2 RMS(Cart)= 0.08371163 RMS(Int)= 0.00509363 Iteration 3 RMS(Cart)= 0.00440688 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.58D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49911 -0.07828 -0.27927 0.00000 -0.27927 2.21984 R2 2.49910 -0.07826 -0.27928 0.00000 -0.27928 2.21983 R3 2.61768 -0.18536 -0.41348 0.00000 -0.41348 2.20420 A1 2.08890 -0.00453 -0.00670 0.00000 -0.00670 2.08220 A2 2.09958 0.00192 0.00233 0.00000 0.00233 2.10190 A3 2.09471 0.00261 0.00437 0.00000 0.00437 2.09908 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.185364 0.000450 NO RMS Force 0.081630 0.000300 NO Maximum Displacement 0.327195 0.001800 NO RMS Displacement 0.214399 0.001200 NO Predicted change in Energy=-1.041852D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356404 -0.322733 0.000000 2 1 0 -0.775708 -1.343854 0.000000 3 1 0 -2.531066 -0.329396 0.000000 4 8 0 -0.774192 0.687984 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.174690 0.000000 3 H 1.174681 2.027414 0.000000 4 O 1.166413 2.031838 2.030189 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 0.000104 0.509015 0.000000 2 1 0 1.012977 1.103980 0.000000 3 1 0 -1.014435 1.101118 0.000000 4 8 0 0.000104 -0.657398 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 243.9931783 41.0444710 35.1342041 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 31.6121896093 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= 1.08D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "H:\1styearlab\mjb216_formaldehyde_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000172 Ang= 0.02 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) = -114.496089353 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.042578623 -0.073169959 0.000000000 2 1 -0.022184323 0.020415566 0.000000000 3 1 0.028720763 -0.009289487 0.000000000 4 8 0.036042182 0.062043880 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.073169959 RMS 0.034321252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071752444 RMS 0.031803728 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14135 R2 -0.00235 0.14137 R3 0.02609 0.02615 0.58703 A1 -0.00398 -0.00399 -0.01964 0.16063 A2 0.00193 0.00193 0.00964 -0.00032 0.16016 A3 0.00206 0.00206 0.01000 -0.00031 0.00016 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16015 D1 0.00000 0.00369 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.13500 0.14371 0.16000 0.16052 Eigenvalues --- 0.59146 RFO step: Lambda=-2.40101173D-02 EMin= 3.68972041D-03 Quartic linear search produced a step of -0.05771. Iteration 1 RMS(Cart)= 0.11868063 RMS(Int)= 0.01535530 Iteration 2 RMS(Cart)= 0.01324917 RMS(Int)= 0.00004537 Iteration 3 RMS(Cart)= 0.00004447 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.05D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21984 -0.02871 0.01612 -0.24236 -0.22624 1.99360 R2 2.21983 -0.02867 0.01612 -0.24210 -0.22598 1.99384 R3 2.20420 0.07175 0.02386 0.09841 0.12227 2.32648 A1 2.08220 -0.01380 0.00039 -0.07233 -0.07194 2.01026 A2 2.10190 0.00661 -0.00013 0.03440 0.03427 2.13617 A3 2.09908 0.00719 -0.00025 0.03793 0.03767 2.13676 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.071752 0.000450 NO RMS Force 0.031804 0.000300 NO Maximum Displacement 0.203026 0.001800 NO RMS Displacement 0.128524 0.001200 NO Predicted change in Energy=-1.249686D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371915 -0.348657 0.000000 2 1 0 -0.883144 -1.283570 0.000000 3 1 0 -2.426069 -0.393227 0.000000 4 8 0 -0.756242 0.717456 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.054968 0.000000 3 H 1.055095 1.781383 0.000000 4 O 1.231118 2.005046 2.005477 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 -0.000014 0.544875 0.000000 2 1 0 0.890790 1.110052 0.000000 3 1 0 -0.890593 1.110645 0.000000 4 8 0 -0.000014 -0.686243 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 316.0439087 37.6616341 33.6515225 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 31.1703301196 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= 1.27D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "H:\1styearlab\mjb216_formaldehyde_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000275 Ang= 0.03 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) = -114.498832248 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0083 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 0.032946117 0.057092756 0.000000000 2 1 0.019453309 -0.031321312 0.000000000 3 1 -0.036748361 0.001233288 0.000000000 4 8 -0.015651065 -0.027004733 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.057092756 RMS 0.025869319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036769723 RMS 0.022961368 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.74D-03 DEPred=-1.25D-02 R= 2.19D-01 Trust test= 2.19D-01 RLast= 3.54D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20264 R2 0.05876 0.20231 R3 -0.04653 -0.04623 0.64824 A1 0.00619 0.00615 -0.02525 0.16064 A2 -0.00299 -0.00297 0.01241 -0.00034 0.16018 A3 -0.00320 -0.00318 0.01285 -0.00030 0.00016 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16014 D1 0.00000 0.00369 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.14371 0.15855 0.16000 0.25075 Eigenvalues --- 0.66114 RFO step: Lambda=-8.12394809D-04 EMin= 3.68972041D-03 Quartic linear search produced a step of -0.42136. Iteration 1 RMS(Cart)= 0.05807455 RMS(Int)= 0.00003487 Iteration 2 RMS(Cart)= 0.00003407 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.49D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99360 0.03677 0.09533 0.02479 0.12011 2.11371 R2 1.99384 0.03666 0.09522 0.02452 0.11974 2.11358 R3 2.32648 -0.03121 -0.05152 0.02398 -0.02754 2.29894 A1 2.01026 0.00366 0.03031 -0.02898 0.00133 2.01159 A2 2.13617 -0.00178 -0.01444 0.01374 -0.00070 2.13547 A3 2.13676 -0.00189 -0.01587 0.01524 -0.00063 2.13612 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.036770 0.000450 NO RMS Force 0.022961 0.000300 NO Maximum Displacement 0.100564 0.001800 NO RMS Displacement 0.058088 0.001200 NO Predicted change in Energy=-5.359499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361793 -0.331018 0.000000 2 1 0 -0.842907 -1.321910 0.000000 3 1 0 -2.479285 -0.377533 0.000000 4 8 0 -0.753385 0.722463 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.118530 0.000000 3 H 1.118459 1.889333 0.000000 4 O 1.216545 2.046331 2.046637 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 -0.000028 0.533415 0.000000 2 1 0 0.944863 1.131987 0.000000 3 1 0 -0.944469 1.132566 0.000000 4 8 0 -0.000028 -0.683130 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 280.9604176 38.0122899 33.4823281 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 30.9739438017 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= 1.23D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "H:\1styearlab\mjb216_formaldehyde_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000010 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") 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) = -114.502954137 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0095 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 0.005743566 0.009722567 0.000000000 2 1 -0.002300703 0.004809888 0.000000000 3 1 0.005282749 0.000470692 0.000000000 4 8 -0.008725612 -0.015003147 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015003147 RMS 0.006359408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017355920 RMS 0.007149816 Search for a local minimum. Step number 5 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 3 4 5 DE= -4.12D-03 DEPred=-5.36D-03 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 8.4853D-01 5.1549D-01 Trust test= 7.69D-01 RLast= 1.72D-01 DXMaxT set to 5.15D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25015 R2 0.10609 0.24945 R3 0.02427 0.02424 0.71151 A1 0.00845 0.00841 -0.04050 0.16045 A2 -0.00431 -0.00429 0.01952 -0.00023 0.16011 A3 -0.00415 -0.00412 0.02099 -0.00023 0.00011 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16012 D1 0.00000 0.00369 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.14371 0.15469 0.16000 0.35446 Eigenvalues --- 0.71892 RFO step: Lambda=-4.92946991D-04 EMin= 3.68972041D-03 Quartic linear search produced a step of -0.09061. Iteration 1 RMS(Cart)= 0.01179773 RMS(Int)= 0.00000810 Iteration 2 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.12D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11371 -0.00533 -0.01088 -0.00418 -0.01506 2.09865 R2 2.11358 -0.00530 -0.01085 -0.00407 -0.01492 2.09867 R3 2.29894 -0.01736 0.00250 -0.02585 -0.02336 2.27558 A1 2.01159 0.00031 -0.00012 -0.00228 -0.00241 2.00918 A2 2.13547 -0.00010 0.00006 0.00140 0.00146 2.13693 A3 2.13612 -0.00022 0.00006 0.00089 0.00095 2.13707 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.017356 0.000450 NO RMS Force 0.007150 0.000300 NO Maximum Displacement 0.017627 0.001800 NO RMS Displacement 0.011798 0.001200 NO Predicted change in Energy=-2.743209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360946 -0.329740 0.000000 2 1 0 -0.847035 -1.314237 0.000000 3 1 0 -2.470500 -0.377156 0.000000 4 8 0 -0.758889 0.713135 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.110558 0.000000 3 H 1.110566 1.874503 0.000000 4 O 1.204185 2.029288 2.029371 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 -0.000005 0.527625 0.000000 2 1 0 0.937284 1.123300 0.000000 3 1 0 -0.937218 1.123434 0.000000 4 8 0 -0.000005 -0.676560 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 285.4236240 38.7541165 34.1212211 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 31.2659995859 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= 1.19D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "H:\1styearlab\mjb216_formaldehyde_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000043 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) = -114.503189714 A.U. after 8 cycles NFock= 8 Conv=0.20D-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 -0.002013394 -0.003514374 0.000000000 2 1 0.000091776 -0.000105456 0.000000000 3 1 -0.000131691 0.000039681 0.000000000 4 8 0.002053309 0.003580149 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003580149 RMS 0.001670244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004127155 RMS 0.001561756 Search for a local minimum. Step number 6 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 3 4 5 6 DE= -2.36D-04 DEPred=-2.74D-04 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 8.6695D-01 9.5047D-02 Trust test= 8.59D-01 RLast= 3.17D-02 DXMaxT set to 5.15D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.23952 R2 0.09549 0.23888 R3 0.01689 0.01665 0.90444 A1 0.01044 0.01038 -0.04035 0.15652 A2 -0.00513 -0.00510 0.01981 0.00166 0.15921 A3 -0.00532 -0.00528 0.02055 0.00182 -0.00087 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15905 D1 0.00000 0.00369 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.14371 0.14946 0.16000 0.33588 Eigenvalues --- 0.90857 RFO step: Lambda=-4.38934380D-06 EMin= 3.68972041D-03 Quartic linear search produced a step of -0.14680. Iteration 1 RMS(Cart)= 0.00134934 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.58D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09865 0.00014 0.00221 -0.00224 -0.00002 2.09863 R2 2.09867 0.00013 0.00219 -0.00225 -0.00006 2.09861 R3 2.27558 0.00413 0.00343 0.00116 0.00459 2.28017 A1 2.00918 0.00005 0.00035 0.00115 0.00151 2.01069 A2 2.13693 -0.00001 -0.00021 -0.00044 -0.00065 2.13628 A3 2.13707 -0.00004 -0.00014 -0.00071 -0.00085 2.13622 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004127 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.002439 0.001800 NO RMS Displacement 0.001349 0.001200 NO Predicted change in Energy=-9.692426D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361406 -0.330589 0.000000 2 1 0 -0.846796 -1.314707 0.000000 3 1 0 -2.470967 -0.377127 0.000000 4 8 0 -0.758201 0.714425 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.110545 0.000000 3 H 1.110537 1.875363 0.000000 4 O 1.206612 2.031066 2.031024 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 0.000002 0.528928 0.000000 2 1 0 0.937668 1.123984 0.000000 3 1 0 -0.937695 1.123921 0.000000 4 8 0 0.000002 -0.677684 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 285.1617719 38.6257170 34.0179231 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 31.2200273144 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\mjb216_formaldehyde_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000016 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) = -114.503199350 A.U. after 7 cycles NFock= 7 Conv=0.52D-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 -0.000066421 -0.000107503 0.000000000 2 1 -0.000008875 0.000053569 0.000000000 3 1 0.000045606 0.000013114 0.000000000 4 8 0.000029691 0.000040820 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107503 RMS 0.000044457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051583 RMS 0.000033726 Search for a local minimum. Step number 7 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 3 4 5 6 7 DE= -9.64D-06 DEPred=-9.69D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-03 DXNew= 8.6695D-01 1.4837D-02 Trust test= 9.94D-01 RLast= 4.95D-03 DXMaxT set to 5.15D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.23764 R2 0.09357 0.23693 R3 0.03829 0.03677 0.91021 A1 0.01018 0.01008 -0.04199 0.15437 A2 -0.00492 -0.00488 0.02177 0.00274 0.15868 A3 -0.00526 -0.00520 0.02021 0.00290 -0.00142 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15852 D1 0.00000 0.00369 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.14370 0.14564 0.16002 0.32874 Eigenvalues --- 0.91825 RFO step: Lambda=-2.18480297D-08 EMin= 3.68972041D-03 Quartic linear search produced a step of 0.01490. Iteration 1 RMS(Cart)= 0.00008661 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.08D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09863 -0.00005 0.00000 -0.00018 -0.00018 2.09844 R2 2.09861 -0.00005 0.00000 -0.00014 -0.00015 2.09846 R3 2.28017 0.00005 0.00007 0.00001 0.00008 2.28025 A1 2.01069 0.00002 0.00002 0.00015 0.00018 2.01086 A2 2.13628 -0.00002 -0.00001 -0.00012 -0.00013 2.13615 A3 2.13622 0.00000 -0.00001 -0.00004 -0.00005 2.13617 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-1.293433D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1105 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2066 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 115.204 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.3998 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.3962 -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 -1.361406 -0.330589 0.000000 2 1 0 -0.846796 -1.314707 0.000000 3 1 0 -2.470967 -0.377127 0.000000 4 8 0 -0.758201 0.714425 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.110545 0.000000 3 H 1.110537 1.875363 0.000000 4 O 1.206612 2.031066 2.031024 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 0.000002 0.528928 0.000000 2 1 0 0.937668 1.123984 0.000000 3 1 0 -0.937695 1.123921 0.000000 4 8 0 0.000002 -0.677684 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 285.1617719 38.6257170 34.0179231 ********************************************************************** 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 -10.28950 -1.06093 -0.63678 -0.49431 Alpha occ. eigenvalues -- -0.44944 -0.39925 -0.26815 Alpha virt. eigenvalues -- -0.04305 0.10135 0.18195 0.21799 0.50674 Alpha virt. eigenvalues -- 0.61957 0.62375 0.68754 0.80124 0.82918 Alpha virt. eigenvalues -- 0.87938 0.95784 1.05734 1.36817 1.37528 Alpha virt. eigenvalues -- 1.46698 1.66700 1.80078 1.81203 1.98022 Alpha virt. eigenvalues -- 2.01275 2.10161 2.23920 2.52095 2.61770 Alpha virt. eigenvalues -- 2.70320 2.81152 2.92273 3.24797 3.48597 Alpha virt. eigenvalues -- 3.71696 4.24660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17003 -10.28950 -1.06093 -0.63678 -0.49431 1 1 C 1S 0.00003 0.99277 -0.11683 -0.16439 0.00000 2 2S 0.00055 0.04852 0.22785 0.34690 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.43994 4 2PY 0.00008 -0.00092 -0.19033 0.21806 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00254 -0.00747 0.08269 0.31017 0.00001 7 3PX 0.00000 0.00000 0.00000 0.00000 0.15162 8 3PY 0.00193 -0.00179 0.01620 0.08320 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00002 -0.00940 -0.02375 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 0.00302 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 0.02932 0.18280 0.19579 17 2S -0.00019 0.00206 -0.00488 0.07744 0.14387 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 0.02932 0.18280 -0.19579 22 2S -0.00019 0.00206 -0.00487 0.07744 -0.14387 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 0.08717 0.00000 27 2S 0.02597 0.00020 0.43400 -0.20074 0.00000 28 2PX 0.00000 0.00000 0.00000 0.00000 0.28792 29 2PY 0.00123 -0.00004 0.16585 0.10265 -0.00001 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S 0.01212 -0.00169 0.37873 -0.24579 0.00001 32 3PX 0.00000 0.00000 0.00000 0.00000 0.15369 33 3PY 0.00115 -0.00175 0.04988 0.06068 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XX -0.00791 0.00011 -0.00949 0.00030 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 0.02241 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 -- -0.44944 -0.39925 -0.26815 -0.04305 0.10135 1 1 C 1S -0.02929 0.00000 0.00000 0.00000 -0.13223 2 2S 0.08570 0.00000 0.00000 0.00000 0.22447 3 2PX 0.00001 0.00000 -0.14961 0.00000 0.00001 4 2PY -0.36147 0.00000 0.00000 0.00000 0.24603 5 2PZ 0.00000 0.35970 0.00000 0.49545 0.00000 6 3S 0.02533 0.00000 0.00000 0.00000 1.83568 7 3PX 0.00000 0.00000 0.03424 0.00000 0.00000 8 3PY -0.07758 0.00000 0.00001 0.00000 0.61809 9 3PZ 0.00000 0.20598 0.00000 0.57458 0.00000 10 4XX -0.01871 0.00000 0.00000 0.00000 -0.02109 11 4YY 0.00714 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 -0.05143 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 -0.08122 0.00000 -0.18365 0.00000 -0.09247 17 2S -0.08327 0.00000 -0.28776 0.00000 -1.34402 18 3PX 0.00367 0.00000 0.00245 0.00000 -0.00941 19 3PY -0.00292 0.00000 0.00156 0.00000 -0.00091 20 3PZ 0.00000 0.00638 0.00000 0.01836 0.00000 21 3 H 1S -0.08122 0.00000 0.18365 0.00000 -0.09247 22 2S -0.08327 0.00000 0.28776 0.00000 -1.34397 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 0.08626 0.00000 0.00000 0.00000 0.00590 27 2S -0.17173 0.00000 0.00000 0.00000 -0.01994 28 2PX 0.00001 0.00000 0.58409 0.00000 -0.00001 29 2PY 0.52237 0.00000 -0.00001 0.00000 -0.08187 30 2PZ 0.00000 0.50903 0.00000 -0.44169 0.00000 31 3S -0.40471 0.00000 0.00000 0.00000 0.00674 32 3PX 0.00001 0.00000 0.41741 0.00000 -0.00001 33 3PY 0.25994 0.00000 0.00000 0.00000 -0.08226 34 3PZ 0.00000 0.31459 0.00000 -0.46185 0.00000 35 4XX 0.00323 0.00000 0.00000 0.00000 -0.00796 36 4YY 0.03715 0.00000 0.00000 0.00000 0.00336 37 4ZZ 0.00097 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 0.03330 0.00000 -0.00104 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.18195 0.21799 0.50674 0.61957 0.62375 1 1 C 1S 0.00000 0.04876 0.00000 0.00000 -0.07907 2 2S 0.00000 -0.00812 0.00000 -0.00002 -0.44935 3 2PX 0.53740 0.00007 0.00000 -0.73271 0.00006 4 2PY -0.00002 0.12419 0.00000 -0.00004 -0.61513 5 2PZ 0.00000 0.00000 -1.02659 0.00000 0.00000 6 3S 0.00012 -1.58924 0.00000 -0.00001 1.53675 7 3PX 1.32117 0.00018 0.00000 2.28785 -0.00018 8 3PY -0.00021 1.96635 0.00000 0.00016 1.03448 9 3PZ 0.00000 0.00000 1.16957 0.00000 0.00000 10 4XX 0.00000 -0.02157 0.00000 0.00000 -0.16503 11 4YY 0.00000 0.01454 0.00000 -0.00001 -0.12372 12 4ZZ 0.00000 -0.01045 0.00000 0.00000 0.09403 13 4XY -0.00163 0.00000 0.00000 -0.02804 -0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01925 0.00000 0.00000 16 2 H 1S -0.01671 0.01178 0.00000 -0.30664 -0.56041 17 2S -1.54632 -0.20205 0.00000 -0.96989 -0.24108 18 3PX -0.00459 -0.01126 0.00000 0.05562 -0.01135 19 3PY -0.01046 0.01455 0.00000 -0.00539 0.01574 20 3PZ 0.00000 0.00000 -0.00390 0.00000 0.00000 21 3 H 1S 0.01670 0.01177 0.00000 0.30659 -0.56041 22 2S 1.54645 -0.20156 0.00000 0.96988 -0.24127 23 3PX -0.00459 0.01125 0.00000 0.05562 0.01135 24 3PY 0.01045 0.01455 0.00000 0.00539 0.01574 25 3PZ 0.00000 0.00000 -0.00390 0.00000 0.00000 26 4 O 1S 0.00001 -0.11182 0.00000 0.00000 0.02838 27 2S -0.00002 0.09003 0.00000 0.00000 -0.29773 28 2PX -0.17999 -0.00002 0.00000 -0.36162 0.00001 29 2PY -0.00003 0.19287 0.00000 -0.00002 -0.16083 30 2PZ 0.00000 0.00000 -0.03966 0.00000 0.00000 31 3S -0.00023 2.17227 0.00000 0.00010 0.37865 32 3PX -0.37597 -0.00005 0.00000 -0.20769 0.00003 33 3PY -0.00010 0.89037 0.00000 0.00003 -0.21871 34 3PZ 0.00000 0.00000 -0.12237 0.00000 0.00000 35 4XX 0.00001 -0.07681 0.00000 0.00000 -0.09900 36 4YY 0.00000 -0.00327 0.00000 0.00001 0.00452 37 4ZZ 0.00001 -0.07391 0.00000 0.00000 -0.05840 38 4XY 0.00989 0.00000 0.00000 -0.02625 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 -0.07302 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.68754 0.80124 0.82918 0.87938 0.95784 1 1 C 1S -0.02940 -0.00001 0.06338 -0.00316 0.00000 2 2S 0.82895 0.00008 -0.50046 -1.44702 0.00000 3 2PX 0.00004 0.65688 0.00011 0.00002 0.00000 4 2PY -0.79581 0.00013 -0.43555 -0.22437 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.06715 6 3S -0.82478 -0.00037 1.93165 2.78420 0.00000 7 3PX -0.00005 -1.19345 -0.00021 -0.00006 0.00000 8 3PY 0.51359 -0.00013 0.35774 0.55667 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.46469 10 4XX 0.20255 0.00001 0.02453 0.06883 0.00000 11 4YY -0.12032 -0.00003 0.21073 -0.17638 0.00000 12 4ZZ 0.03386 0.00002 -0.13153 -0.06703 0.00000 13 4XY 0.00000 -0.22532 -0.00004 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 0.02405 16 2 H 1S 0.31789 -0.72691 0.35807 0.37508 0.00000 17 2S -0.13847 1.41783 -0.87118 -1.20140 0.00000 18 3PX 0.04417 -0.03719 0.04163 0.06910 0.00000 19 3PY -0.02631 -0.06839 0.04976 0.00967 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03172 21 3 H 1S 0.31793 0.72679 0.35833 0.37508 0.00000 22 2S -0.13856 -1.41750 -0.87165 -1.20146 0.00000 23 3PX -0.04417 -0.03718 -0.04164 -0.06910 0.00000 24 3PY -0.02631 0.06838 0.04979 0.00967 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03172 26 4 O 1S 0.03982 0.00000 0.00634 0.00268 0.00000 27 2S -0.03674 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0.00000 0.00124 0.00000 -0.00492 34 3PZ 0.00000 0.00000 0.00000 0.07053 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 0.00518 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 0.00518 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 0.00928 -0.00054 0.00000 0.00000 0.00000 28 2PX 0.00000 0.00000 0.01048 0.00000 0.00000 29 2PY 0.00418 -0.00119 0.00000 0.00000 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00524 31 3S 0.00917 -0.00086 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.01065 0.00000 0.00000 33 3PY 0.00163 -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 0.22587 17 2S 0.13402 0.23293 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 -0.00077 -0.01527 0.00003 0.00000 0.00000 22 2S -0.01527 -0.06578 -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 0.22587 22 2S 0.13402 0.23293 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 0.51762 28 2PX 0.00000 0.00000 0.84812 29 2PY 0.00000 0.00000 0.00000 0.62182 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.51822 31 3S -0.03973 0.43301 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.28893 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 0.16062 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 0.73557 32 3PX 0.00000 0.39569 33 3PY 0.00000 0.00000 0.14749 34 3PZ 0.00000 0.00000 0.00000 0.19793 35 4XX -0.00709 0.00000 0.00000 0.00000 0.00033 36 4YY -0.02012 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 0.73932 3 2PX 0.75294 4 2PY 0.74662 5 2PZ 0.44873 6 3S 0.49803 7 3PX 0.24544 8 3PY 0.09895 9 3PZ 0.27616 10 4XX -0.01106 11 4YY 0.01032 12 4ZZ -0.02729 13 4XY 0.04157 14 4XZ 0.00000 15 4YZ 0.01208 16 2 H 1S 0.53841 17 2S 0.36874 18 3PX 0.00667 19 3PY 0.00328 20 3PZ 0.00130 21 3 H 1S 0.53842 22 2S 0.36874 23 3PX 0.00667 24 3PY 0.00328 25 3PZ 0.00130 26 4 O 1S 1.99275 27 2S 0.92127 28 2PX 1.15958 29 2PY 0.94461 30 2PZ 0.75054 31 3S 0.99487 32 3PX 0.66985 33 3PY 0.40475 34 3PZ 0.49835 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 4.578225 0.341705 0.341712 0.562064 2 H 0.341705 0.727575 -0.097065 -0.053803 3 H 0.341712 -0.097065 0.727573 -0.053807 4 O 0.562064 -0.053803 -0.053807 7.885016 Mulliken charges: 1 1 C 0.176293 2 H 0.081588 3 H 0.081587 4 O -0.339469 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.339469 4 O -0.339469 Electronic spatial extent (au): = 60.3150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.1823 Z= 0.0000 Tot= 2.1823 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4993 YY= -11.9415 ZZ= -11.3932 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1121 YY= -0.3302 ZZ= 0.2181 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -1.2796 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0513 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9207 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.0700 YYYY= -44.5696 ZZZZ= -9.1631 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.1683 XXZZ= -4.7608 YYZZ= -8.9279 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.122002731438D+01 E-N=-3.308489077863D+02 KE= 1.134846247733D+02 Symmetry A' KE= 1.098504144958D+02 Symmetry A" KE= 3.634210277492D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170031 29.030811 2 O -10.289503 15.882551 3 O -1.060933 2.716413 4 O -0.636777 1.596042 5 O -0.494314 1.240602 6 O -0.449439 2.345043 7 O -0.399245 1.817105 8 O -0.268154 2.113745 9 V -0.043051 1.865091 10 V 0.101352 1.047957 11 V 0.181953 1.206823 12 V 0.217986 1.301669 13 V 0.506738 2.000611 14 V 0.619567 1.877420 15 V 0.623749 1.996005 16 V 0.687542 3.031365 17 V 0.801243 2.449553 18 V 0.829183 2.754097 19 V 0.879385 2.276941 20 V 0.957839 3.503695 21 V 1.057344 3.108211 22 V 1.368166 2.427156 23 V 1.375282 2.578341 24 V 1.466979 2.668539 25 V 1.667000 2.753440 26 V 1.800779 3.173940 27 V 1.812026 2.810405 28 V 1.980219 3.308801 29 V 2.012751 2.918401 30 V 2.101613 3.661428 31 V 2.239204 3.199261 32 V 2.520953 3.525067 33 V 2.617703 3.805938 34 V 2.703204 3.952507 35 V 2.811515 4.343020 36 V 2.922726 4.982005 37 V 3.247969 5.171626 38 V 3.485974 5.096982 39 V 3.716958 10.115351 40 V 4.246604 9.638719 Total kinetic energy from orbitals= 1.134846247733D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 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 -10.18134 2 C 1 S Val( 2S) 1.05290 -0.28379 3 C 1 S Ryd( 3S) 0.00679 1.01670 4 C 1 S Ryd( 4S) 0.00005 3.76785 5 C 1 px Val( 2p) 1.14772 -0.07593 6 C 1 px Ryd( 3p) 0.00021 0.66066 7 C 1 py Val( 2p) 0.84504 -0.01574 8 C 1 py Ryd( 3p) 0.01191 0.53203 9 C 1 pz Val( 2p) 0.70744 -0.14678 10 C 1 pz Ryd( 3p) 0.00132 0.49810 11 C 1 dxy Ryd( 3d) 0.00310 2.81801 12 C 1 dxz Ryd( 3d) 0.00000 1.82175 13 C 1 dyz Ryd( 3d) 0.00109 2.24897 14 C 1 dx2y2 Ryd( 3d) 0.00105 2.45349 15 C 1 dz2 Ryd( 3d) 0.00034 2.27307 16 H 2 S Val( 1S) 0.85962 0.00231 17 H 2 S Ryd( 2S) 0.00319 0.61024 18 H 2 px Ryd( 2p) 0.00049 2.74485 19 H 2 py Ryd( 2p) 0.00014 2.55664 20 H 2 pz Ryd( 2p) 0.00004 2.16361 21 H 3 S Val( 1S) 0.85963 0.00232 22 H 3 S Ryd( 2S) 0.00319 0.61024 23 H 3 px Ryd( 2p) 0.00049 2.74490 24 H 3 py Ryd( 2p) 0.00014 2.55661 25 H 3 pz Ryd( 2p) 0.00004 2.16362 26 O 4 S Cor( 1S) 1.99983 -18.91820 27 O 4 S Val( 2S) 1.71659 -0.91946 28 O 4 S Ryd( 3S) 0.00191 1.46604 29 O 4 S Ryd( 4S) 0.00000 3.46516 30 O 4 px Val( 2p) 1.88135 -0.27889 31 O 4 px Ryd( 3p) 0.00418 1.07519 32 O 4 py Val( 2p) 1.58842 -0.32200 33 O 4 py Ryd( 3p) 0.00043 1.11578 34 O 4 pz Val( 2p) 1.28543 -0.26098 35 O 4 pz Ryd( 3p) 0.00013 0.95618 36 O 4 dxy Ryd( 3d) 0.00425 1.94929 37 O 4 dxz Ryd( 3d) 0.00000 1.77868 38 O 4 dyz Ryd( 3d) 0.00452 1.82416 39 O 4 dx2y2 Ryd( 3d) 0.00567 2.32219 40 O 4 dz2 Ryd( 3d) 0.00166 1.95454 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.22134 1.99972 3.75310 0.02584 5.77866 H 2 0.13651 0.00000 0.85962 0.00386 0.86349 H 3 0.13651 0.00000 0.85963 0.00386 0.86349 O 4 -0.49436 1.99983 6.47179 0.02275 8.49436 ======================================================================= * Total * 0.00000 3.99955 11.94413 0.05632 16.00000 Natural Population -------------------------------------------------------- Core 3.99955 ( 99.9886% of 4) Valence 11.94413 ( 99.5344% of 12) Natural Minimal Basis 15.94368 ( 99.6480% of 16) Natural Rydberg Basis 0.05632 ( 0.3520% 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 15.35053 0.64947 2 5 0 1 2 1 0.06 2(2) 1.90 15.35053 0.64947 2 5 0 1 2 1 0.06 3(1) 1.80 15.86371 0.13629 2 4 0 2 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99954 ( 99.989% of 4) Valence Lewis 11.86417 ( 98.868% of 12) ================== ============================ Total Lewis 15.86371 ( 99.148% of 16) ----------------------------------------------------- Valence non-Lewis 0.11331 ( 0.708% of 16) Rydberg non-Lewis 0.02297 ( 0.144% of 16) ================== ============================ Total non-Lewis 0.13629 ( 0.852% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99534) BD ( 1) C 1 - H 2 ( 58.56%) 0.7652* 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 0.3994 -0.0015 0.0000 0.0000 0.0215 0.0000 0.0000 0.0100 -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. (1.99534) BD ( 1) C 1 - H 3 ( 58.56%) 0.7652* 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 0.0100 -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 -0.0430 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( 32.17%)p 2.10( 67.70%)d 0.00( 0.13%) -0.0001 -0.5627 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( 40.87%)p 1.44( 58.67%)d 0.01( 0.46%) 0.0000 -0.6386 0.0307 0.0001 0.0000 0.0000 -0.7658 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. (1.98777) LP ( 1) O 4 s( 59.17%)p 0.69( 40.77%)d 0.00( 0.06%) -0.0003 0.7690 0.0170 0.0001 0.0000 0.0000 -0.6385 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.0140 8. (1.88593) 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. (0.00908) RY*( 1) C 1 s( 28.45%)p 2.51( 71.34%)d 0.01( 0.21%) 0.0000 0.0532 0.5277 -0.0563 0.0000 0.0000 -0.0997 0.8387 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 0.0000 0.0000 -0.0305 -0.0013 0.0000 0.0000 0.0000 0.0000 0.9995 0.0000 0.0000 0.0000 0.0000 11. (0.00001) RY*( 3) C 1 s( 71.28%)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%)d16.69( 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. (0.00336) RY*( 1) H 2 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 0.0938 -0.0363 0.0000 20. (0.00003) RY*( 2) H 2 s( 0.92%)p99.99( 99.08%) 21. (0.00004) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00003) RY*( 4) H 2 s( 0.14%)p99.99( 99.86%) 23. (0.00336) 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( 0.92%)p99.99( 99.08%) 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 0.0607 0.0000 0.0000 0.0000 0.0000 28. (0.00037) RY*( 2) O 4 s( 20.74%)p 2.31( 47.96%)d 1.51( 31.30%) 0.0000 0.0241 0.4529 -0.0409 0.0000 0.0000 0.0596 0.6900 0.0000 0.0000 0.0000 0.0000 0.0000 0.5304 0.1778 29. (0.00000) RY*( 3) O 4 s( 69.78%)p 0.43( 30.22%)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( 20.65%)d 7.94( 70.47%) 36. (0.00000) RY*(10) O 4 s( 0.69%)p 2.38( 1.65%)d99.99( 97.66%) 37. (0.05666) 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 -0.3994 0.0015 0.0000 0.0000 -0.0215 0.0000 0.0000 -0.0100 0.0090 ( 58.56%) -0.7652* H 2 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 0.0210 0.0118 0.0000 38. (0.05665) BD*( 1) C 1 - H 3 ( 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 -0.0100 0.0090 ( 58.56%) -0.7652* 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( 32.17%)p 2.10( 67.70%)d 0.00( 0.13%) ( 33.67%) -0.5803* O 4 s( 40.87%)p 1.44( 58.67%)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 4.52 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 20.66 0.68 0.108 8. LP ( 2) O 4 / 38. BD*( 1) C 1 - H 3 20.65 0.68 0.108 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O) 1. BD ( 1) C 1 - H 2 1.99534 -0.56519 27(v) 2. BD ( 1) C 1 - H 3 1.99534 -0.56519 27(v) 3. BD ( 1) C 1 - O 4 1.99992 -0.39914 4. BD ( 2) C 1 - O 4 1.99987 -1.08696 9(g) 5. CR ( 1) C 1 1.99972 -10.18126 28(v) 6. CR ( 1) O 4 1.99983 -18.91914 9(v) 7. LP ( 1) O 4 1.98777 -0.71575 9(v),37(v),38(v) 8. LP ( 2) O 4 1.88593 -0.28111 37(v),38(v),10(v),32(g) 9. RY*( 1) C 1 0.00908 0.64248 10. RY*( 2) C 1 0.00273 2.81207 11. RY*( 3) C 1 0.00001 1.03817 12. RY*( 4) C 1 0.00001 2.55580 13. RY*( 5) C 1 0.00000 0.50524 14. RY*( 6) C 1 0.00000 0.66112 15. RY*( 7) C 1 0.00000 1.82175 16. RY*( 8) C 1 0.00000 2.24399 17. RY*( 9) C 1 0.00000 3.48673 18. RY*( 10) C 1 0.00000 2.26766 19. RY*( 1) H 2 0.00336 0.61283 20. RY*( 2) H 2 0.00003 2.73789 21. RY*( 3) H 2 0.00004 2.16361 22. RY*( 4) H 2 0.00003 2.55007 23. RY*( 1) H 3 0.00336 0.61284 24. RY*( 2) H 3 0.00003 2.73794 25. RY*( 3) H 3 0.00004 2.16362 26. RY*( 4) H 3 0.00003 2.55003 27. RY*( 1) O 4 0.00385 1.09930 28. RY*( 2) O 4 0.00037 1.37245 29. RY*( 3) O 4 0.00000 1.11061 30. RY*( 4) O 4 0.00000 3.43455 31. RY*( 5) O 4 0.00000 0.95528 32. RY*( 6) O 4 0.00000 1.92740 33. RY*( 7) O 4 0.00000 1.77868 34. RY*( 8) O 4 0.00000 1.82597 35. RY*( 9) O 4 0.00001 2.45126 36. RY*( 10) O 4 0.00000 1.94828 37. BD*( 1) C 1 - H 2 0.05666 0.40104 38. BD*( 1) C 1 - H 3 0.05665 0.40105 39. BD*( 1) C 1 - O 4 0.00000 -0.01170 40. BD*( 2) C 1 - O 4 0.00000 0.60577 ------------------------------- Total Lewis 15.86371 ( 99.1482%) Valence non-Lewis 0.11331 ( 0.7082%) Rydberg non-Lewis 0.02297 ( 0.1436%) ------------------------------- 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|MJB216|10 -Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=(full,nbo)||Title Card Required||0,1|C,-1.3614059744, -0.3305892182,0.|H,-0.8467963813,-1.3147070069,0.|H,-2.4709673319,-0.3 771273719,0.|O,-0.7582005823,0.7144254669,0.||Version=EM64W-G09RevD.01 |State=1-A'|HF=-114.5031993|RMSD=5.198e-009|RMSF=4.446e-005|Dipole=-0. 4292174,-0.7435908,0.|Quadrupole=0.0011152,-0.1632759,0.1621607,-0.142 3744,0.,0.|PG=CS [SG(C1H2O1)]||@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 10 10:46:55 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\mjb216_formaldehyde_optf.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3614059744,-0.3305892182,0. H,0,-0.8467963813,-1.3147070069,0. H,0,-2.4709673319,-0.3771273719,0. O,0,-0.7582005823,0.7144254669,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1105 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.2066 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.204 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.3998 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.3962 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 -1.361406 -0.330589 0.000000 2 1 0 -0.846796 -1.314707 0.000000 3 1 0 -2.470967 -0.377127 0.000000 4 8 0 -0.758201 0.714425 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.110545 0.000000 3 H 1.110537 1.875363 0.000000 4 O 1.206612 2.031066 2.031024 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 0.000002 0.528928 0.000000 2 1 0 0.937668 1.123984 0.000000 3 1 0 -0.937695 1.123921 0.000000 4 8 0 0.000002 -0.677684 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 285.1617719 38.6257170 34.0179231 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 31.2200273144 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\mjb216_formaldehyde_optf.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) = -114.503199350 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -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 3.16D+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= 2.18D-02 5.21D-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= 6.75D-11 3.34D-06. 1 vectors produced by pass 6 Test12= 1.71D-15 6.67D-09 XBig12= 6.91D-14 1.00D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 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 -10.28950 -1.06093 -0.63678 -0.49431 Alpha occ. eigenvalues -- -0.44944 -0.39925 -0.26815 Alpha virt. eigenvalues -- -0.04305 0.10135 0.18195 0.21799 0.50674 Alpha virt. eigenvalues -- 0.61957 0.62375 0.68754 0.80124 0.82918 Alpha virt. eigenvalues -- 0.87938 0.95784 1.05734 1.36817 1.37528 Alpha virt. eigenvalues -- 1.46698 1.66700 1.80078 1.81203 1.98022 Alpha virt. eigenvalues -- 2.01275 2.10161 2.23920 2.52095 2.61770 Alpha virt. eigenvalues -- 2.70320 2.81152 2.92273 3.24797 3.48597 Alpha virt. eigenvalues -- 3.71696 4.24660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17003 -10.28950 -1.06093 -0.63678 -0.49431 1 1 C 1S 0.00003 0.99277 -0.11683 -0.16439 0.00000 2 2S 0.00055 0.04852 0.22785 0.34690 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.43994 4 2PY 0.00008 -0.00092 -0.19033 0.21806 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00254 -0.00747 0.08269 0.31017 0.00001 7 3PX 0.00000 0.00000 0.00000 0.00000 0.15162 8 3PY 0.00193 -0.00179 0.01620 0.08320 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00002 -0.00940 -0.02375 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 0.00302 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 0.02932 0.18280 0.19579 17 2S -0.00019 0.00206 -0.00488 0.07744 0.14387 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 0.02932 0.18280 -0.19579 22 2S -0.00019 0.00206 -0.00487 0.07744 -0.14387 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 0.08717 0.00000 27 2S 0.02597 0.00020 0.43400 -0.20074 0.00000 28 2PX 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3PX 0.00000 0.00000 0.28893 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 0.16062 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 0.73557 32 3PX 0.00000 0.39569 33 3PY 0.00000 0.00000 0.14749 34 3PZ 0.00000 0.00000 0.00000 0.19793 35 4XX -0.00709 0.00000 0.00000 0.00000 0.00033 36 4YY -0.02012 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 0.73932 3 2PX 0.75294 4 2PY 0.74662 5 2PZ 0.44873 6 3S 0.49803 7 3PX 0.24544 8 3PY 0.09895 9 3PZ 0.27616 10 4XX -0.01106 11 4YY 0.01032 12 4ZZ -0.02729 13 4XY 0.04157 14 4XZ 0.00000 15 4YZ 0.01208 16 2 H 1S 0.53841 17 2S 0.36874 18 3PX 0.00667 19 3PY 0.00328 20 3PZ 0.00130 21 3 H 1S 0.53842 22 2S 0.36874 23 3PX 0.00667 24 3PY 0.00328 25 3PZ 0.00130 26 4 O 1S 1.99275 27 2S 0.92127 28 2PX 1.15958 29 2PY 0.94461 30 2PZ 0.75054 31 3S 0.99487 32 3PX 0.66985 33 3PY 0.40475 34 3PZ 0.49835 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 4.578225 0.341705 0.341712 0.562064 2 H 0.341705 0.727575 -0.097065 -0.053803 3 H 0.341712 -0.097065 0.727573 -0.053807 4 O 0.562064 -0.053803 -0.053807 7.885016 Mulliken charges: 1 1 C 0.176294 2 H 0.081588 3 H 0.081587 4 O -0.339469 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.339469 4 O -0.339469 APT charges: 1 1 C 0.676937 2 H -0.072159 3 H -0.072159 4 O -0.532618 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.532618 4 O -0.532618 Electronic spatial extent (au): = 60.3150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.1823 Z= 0.0000 Tot= 2.1823 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4993 YY= -11.9415 ZZ= -11.3932 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1121 YY= -0.3302 ZZ= 0.2181 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -1.2796 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0513 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9207 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.0700 YYYY= -44.5696 ZZZZ= -9.1631 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.1683 XXZZ= -4.7608 YYZZ= -8.9279 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.122002731438D+01 E-N=-3.308489088983D+02 KE= 1.134846252689D+02 Symmetry A' KE= 1.098504147497D+02 Symmetry A" KE= 3.634210519221D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170031 29.030811 2 O -10.289503 15.882551 3 O -1.060933 2.716414 4 O -0.636777 1.596042 5 O -0.494314 1.240602 6 O -0.449439 2.345043 7 O -0.399245 1.817105 8 O -0.268154 2.113745 9 V -0.043051 1.865091 10 V 0.101352 1.047957 11 V 0.181953 1.206823 12 V 0.217986 1.301669 13 V 0.506738 2.000611 14 V 0.619567 1.877420 15 V 0.623749 1.996005 16 V 0.687542 3.031365 17 V 0.801243 2.449553 18 V 0.829183 2.754097 19 V 0.879385 2.276942 20 V 0.957839 3.503695 21 V 1.057344 3.108211 22 V 1.368166 2.427156 23 V 1.375282 2.578341 24 V 1.466979 2.668539 25 V 1.667000 2.753440 26 V 1.800779 3.173940 27 V 1.812026 2.810405 28 V 1.980219 3.308801 29 V 2.012752 2.918401 30 V 2.101613 3.661428 31 V 2.239204 3.199261 32 V 2.520953 3.525067 33 V 2.617703 3.805938 34 V 2.703204 3.952507 35 V 2.811515 4.343020 36 V 2.922726 4.982005 37 V 3.247969 5.171626 38 V 3.485974 5.096982 39 V 3.716958 10.115351 40 V 4.246604 9.638719 Total kinetic energy from orbitals= 1.134846252689D+02 Exact polarizability: 14.275 0.000 18.519 0.000 0.000 6.975 Approx polarizability: 17.066 0.000 31.306 0.000 0.000 9.360 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 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 -10.18134 2 C 1 S Val( 2S) 1.05290 -0.28379 3 C 1 S Ryd( 3S) 0.00679 1.01670 4 C 1 S Ryd( 4S) 0.00005 3.76785 5 C 1 px Val( 2p) 1.14772 -0.07593 6 C 1 px Ryd( 3p) 0.00021 0.66066 7 C 1 py Val( 2p) 0.84504 -0.01574 8 C 1 py Ryd( 3p) 0.01191 0.53203 9 C 1 pz Val( 2p) 0.70744 -0.14678 10 C 1 pz Ryd( 3p) 0.00132 0.49810 11 C 1 dxy Ryd( 3d) 0.00310 2.81801 12 C 1 dxz Ryd( 3d) 0.00000 1.82175 13 C 1 dyz Ryd( 3d) 0.00109 2.24897 14 C 1 dx2y2 Ryd( 3d) 0.00105 2.45349 15 C 1 dz2 Ryd( 3d) 0.00034 2.27307 16 H 2 S Val( 1S) 0.85962 0.00231 17 H 2 S Ryd( 2S) 0.00319 0.61024 18 H 2 px Ryd( 2p) 0.00049 2.74485 19 H 2 py Ryd( 2p) 0.00014 2.55664 20 H 2 pz Ryd( 2p) 0.00004 2.16361 21 H 3 S Val( 1S) 0.85963 0.00232 22 H 3 S Ryd( 2S) 0.00319 0.61024 23 H 3 px Ryd( 2p) 0.00049 2.74490 24 H 3 py Ryd( 2p) 0.00014 2.55661 25 H 3 pz Ryd( 2p) 0.00004 2.16362 26 O 4 S Cor( 1S) 1.99983 -18.91820 27 O 4 S Val( 2S) 1.71659 -0.91946 28 O 4 S Ryd( 3S) 0.00191 1.46604 29 O 4 S Ryd( 4S) 0.00000 3.46516 30 O 4 px Val( 2p) 1.88135 -0.27889 31 O 4 px Ryd( 3p) 0.00418 1.07519 32 O 4 py Val( 2p) 1.58842 -0.32200 33 O 4 py Ryd( 3p) 0.00043 1.11578 34 O 4 pz Val( 2p) 1.28543 -0.26098 35 O 4 pz Ryd( 3p) 0.00013 0.95618 36 O 4 dxy Ryd( 3d) 0.00425 1.94929 37 O 4 dxz Ryd( 3d) 0.00000 1.77868 38 O 4 dyz Ryd( 3d) 0.00452 1.82416 39 O 4 dx2y2 Ryd( 3d) 0.00567 2.32219 40 O 4 dz2 Ryd( 3d) 0.00166 1.95454 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.22134 1.99972 3.75310 0.02584 5.77866 H 2 0.13651 0.00000 0.85962 0.00386 0.86349 H 3 0.13651 0.00000 0.85963 0.00386 0.86349 O 4 -0.49436 1.99983 6.47179 0.02275 8.49436 ======================================================================= * Total * 0.00000 3.99955 11.94413 0.05632 16.00000 Natural Population -------------------------------------------------------- Core 3.99955 ( 99.9886% of 4) Valence 11.94413 ( 99.5344% of 12) Natural Minimal Basis 15.94368 ( 99.6480% of 16) Natural Rydberg Basis 0.05632 ( 0.3520% 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 15.35053 0.64947 2 5 0 1 2 1 0.06 2(2) 1.90 15.35053 0.64947 2 5 0 1 2 1 0.06 3(1) 1.80 15.86371 0.13629 2 4 0 2 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99954 ( 99.989% of 4) Valence Lewis 11.86417 ( 98.868% of 12) ================== ============================ Total Lewis 15.86371 ( 99.148% of 16) ----------------------------------------------------- Valence non-Lewis 0.11331 ( 0.708% of 16) Rydberg non-Lewis 0.02297 ( 0.144% of 16) ================== ============================ Total non-Lewis 0.13629 ( 0.852% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99534) BD ( 1) C 1 - H 2 ( 58.56%) 0.7652* 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 0.3994 -0.0015 0.0000 0.0000 0.0215 0.0000 0.0000 0.0100 -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. (1.99534) BD ( 1) C 1 - H 3 ( 58.56%) 0.7652* 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 0.0100 -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 -0.0430 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( 32.17%)p 2.10( 67.70%)d 0.00( 0.13%) -0.0001 -0.5627 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( 40.87%)p 1.44( 58.67%)d 0.01( 0.46%) 0.0000 -0.6386 0.0307 0.0001 0.0000 0.0000 -0.7658 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. (1.98777) LP ( 1) O 4 s( 59.17%)p 0.69( 40.77%)d 0.00( 0.06%) -0.0003 0.7690 0.0170 0.0001 0.0000 0.0000 -0.6385 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.0140 8. (1.88593) 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. (0.00908) RY*( 1) C 1 s( 28.45%)p 2.51( 71.34%)d 0.01( 0.21%) 0.0000 0.0532 0.5277 -0.0563 0.0000 0.0000 -0.0997 0.8387 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 0.0000 0.0000 -0.0305 -0.0013 0.0000 0.0000 0.0000 0.0000 0.9995 0.0000 0.0000 0.0000 0.0000 11. (0.00001) RY*( 3) C 1 s( 71.28%)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%)d16.69( 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. (0.00336) RY*( 1) H 2 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 0.0938 -0.0363 0.0000 20. (0.00003) RY*( 2) H 2 s( 0.92%)p99.99( 99.08%) 21. (0.00004) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00003) RY*( 4) H 2 s( 0.14%)p99.99( 99.86%) 23. (0.00336) 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( 0.92%)p99.99( 99.08%) 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 0.0607 0.0000 0.0000 0.0000 0.0000 28. (0.00037) RY*( 2) O 4 s( 20.74%)p 2.31( 47.96%)d 1.51( 31.30%) 0.0000 0.0241 0.4529 -0.0409 0.0000 0.0000 0.0596 0.6900 0.0000 0.0000 0.0000 0.0000 0.0000 0.5304 0.1778 29. (0.00000) RY*( 3) O 4 s( 69.78%)p 0.43( 30.22%)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( 20.65%)d 7.94( 70.47%) 36. (0.00000) RY*(10) O 4 s( 0.69%)p 2.38( 1.65%)d99.99( 97.66%) 37. (0.05666) 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 -0.3994 0.0015 0.0000 0.0000 -0.0215 0.0000 0.0000 -0.0100 0.0090 ( 58.56%) -0.7652* H 2 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 0.0210 0.0118 0.0000 38. (0.05665) BD*( 1) C 1 - H 3 ( 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 -0.0100 0.0090 ( 58.56%) -0.7652* 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( 32.17%)p 2.10( 67.70%)d 0.00( 0.13%) ( 33.67%) -0.5803* O 4 s( 40.87%)p 1.44( 58.67%)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 4.52 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 20.66 0.68 0.108 8. LP ( 2) O 4 / 38. BD*( 1) C 1 - H 3 20.65 0.68 0.108 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O) 1. BD ( 1) C 1 - H 2 1.99534 -0.56519 27(v) 2. BD ( 1) C 1 - H 3 1.99534 -0.56519 27(v) 3. BD ( 1) C 1 - O 4 1.99992 -0.39914 4. BD ( 2) C 1 - O 4 1.99987 -1.08696 9(g) 5. CR ( 1) C 1 1.99972 -10.18126 28(v) 6. CR ( 1) O 4 1.99983 -18.91914 9(v) 7. LP ( 1) O 4 1.98777 -0.71575 9(v),37(v),38(v) 8. LP ( 2) O 4 1.88593 -0.28111 37(v),38(v),10(v),32(g) 9. RY*( 1) C 1 0.00908 0.64248 10. RY*( 2) C 1 0.00273 2.81207 11. RY*( 3) C 1 0.00001 1.03817 12. RY*( 4) C 1 0.00001 2.55580 13. RY*( 5) C 1 0.00000 0.50524 14. RY*( 6) C 1 0.00000 0.66112 15. RY*( 7) C 1 0.00000 1.82175 16. RY*( 8) C 1 0.00000 2.24399 17. RY*( 9) C 1 0.00000 3.48673 18. RY*( 10) C 1 0.00000 2.26766 19. RY*( 1) H 2 0.00336 0.61283 20. RY*( 2) H 2 0.00003 2.73789 21. RY*( 3) H 2 0.00004 2.16361 22. RY*( 4) H 2 0.00003 2.55007 23. RY*( 1) H 3 0.00336 0.61284 24. RY*( 2) H 3 0.00003 2.73794 25. RY*( 3) H 3 0.00004 2.16362 26. RY*( 4) H 3 0.00003 2.55003 27. RY*( 1) O 4 0.00385 1.09930 28. RY*( 2) O 4 0.00037 1.37245 29. RY*( 3) O 4 0.00000 1.11061 30. RY*( 4) O 4 0.00000 3.43455 31. RY*( 5) O 4 0.00000 0.95528 32. RY*( 6) O 4 0.00000 1.92740 33. RY*( 7) O 4 0.00000 1.77868 34. RY*( 8) O 4 0.00000 1.82597 35. RY*( 9) O 4 0.00001 2.45126 36. RY*( 10) O 4 0.00000 1.94828 37. BD*( 1) C 1 - H 2 0.05666 0.40104 38. BD*( 1) C 1 - H 3 0.05665 0.40105 39. BD*( 1) C 1 - O 4 0.00000 -0.01170 40. BD*( 2) C 1 - O 4 0.00000 0.60577 ------------------------------- Total Lewis 15.86371 ( 99.1482%) Valence non-Lewis 0.11331 ( 0.7082%) Rydberg non-Lewis 0.02297 ( 0.1436%) ------------------------------- 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 --- -3.4753 -0.0013 -0.0001 0.0018 8.6210 24.7939 Low frequencies --- 1200.6444 1274.5275 1554.7970 Diagonal vibrational polarizability: 0.7018940 1.0141989 0.0291741 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 -- 1200.6444 1274.5274 1554.7970 Red. masses -- 1.3704 1.3435 1.1215 Frc consts -- 1.1639 1.2859 1.5974 IR Inten -- 1.5628 12.6763 6.8766 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 -- 1846.6045 2897.4969 2954.0962 Red. masses -- 6.7263 1.0452 1.1209 Frc consts -- 13.5136 5.1703 5.7635 IR Inten -- 96.6381 54.5893 159.5087 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 -- 6.32883 46.72382 53.05266 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) 13.68559 1.85374 1.63260 Rotational constants (GHZ): 285.16177 38.62572 34.01792 Zero-point vibrational energy 70150.0 (Joules/Mol) 16.76626 (Kcal/Mol) Vibrational temperatures: 1727.46 1833.76 2237.00 2656.85 4168.85 (Kelvin) 4250.28 Zero-point correction= 0.026719 (Hartree/Particle) Thermal correction to Energy= 0.029585 Thermal correction to Enthalpy= 0.030530 Thermal correction to Gibbs Free Energy= 0.005055 Sum of electronic and zero-point Energies= -114.476481 Sum of electronic and thermal Energies= -114.473614 Sum of electronic and thermal Enthalpies= -114.472670 Sum of electronic and thermal Free Energies= -114.498144 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.565 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 16.788 0.449 0.084 Q Log10(Q) Ln(Q) Total Bot 0.472947D-02 -2.325188 -5.353942 Total V=0 0.921612D+10 9.964548 22.944220 Vib (Bot) 0.516196D-12 -12.287185 -28.292289 Vib (V=0) 0.100589D+01 0.002551 0.005873 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.646199D+07 6.810366 15.681448 Rotational 0.141785D+04 3.151631 7.256899 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066461 -0.000107564 0.000000000 2 1 -0.000008876 0.000053592 0.000000000 3 1 0.000045628 0.000013124 0.000000000 4 8 0.000029708 0.000040849 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107564 RMS 0.000044482 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051603 RMS 0.000033743 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 0.30388 R2 0.00607 0.30390 R3 0.03803 0.03803 0.90002 A1 0.00844 0.00844 -0.03582 0.08843 A2 0.00173 -0.01018 0.01791 -0.04421 0.11787 A3 -0.01018 0.00173 0.01792 -0.04422 -0.07366 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.11788 D1 0.00000 0.06139 ITU= 0 Eigenvalues --- 0.06139 0.12839 0.19022 0.29914 0.30703 Eigenvalues --- 0.90721 Angle between quadratic step and forces= 30.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009199 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.21D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09863 -0.00005 0.00000 -0.00018 -0.00018 2.09844 R2 2.09861 -0.00005 0.00000 -0.00017 -0.00017 2.09844 R3 2.28017 0.00005 0.00000 0.00008 0.00008 2.28025 A1 2.01069 0.00002 0.00000 0.00019 0.00019 2.01088 A2 2.13628 -0.00002 0.00000 -0.00013 -0.00013 2.13615 A3 2.13622 0.00000 0.00000 -0.00007 -0.00007 2.13615 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000142 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-1.371199D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1105 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2066 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 115.204 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.3998 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.3962 -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|MJB216|10 -Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Title Card Required||0,1|C,-1.3614059744,-0.3305892182, 0.|H,-0.8467963813,-1.3147070069,0.|H,-2.4709673319,-0.3771273719,0.|O ,-0.7582005823,0.7144254669,0.||Version=EM64W-G09RevD.01|State=1-A'|HF =-114.5031993|RMSD=3.860e-009|RMSF=4.448e-005|ZeroPoint=0.0267187|Ther mal=0.0295855|Dipole=-0.4292177,-0.7435913,0.|DipoleDeriv=0.8934371,0. 055581,0.,0.0555852,0.9576537,0.,0.,0.,0.1797203,-0.0836853,0.1257084, 0.,0.118666,-0.1987016,0.,0.,0.,0.0659087,-0.2757675,0.0077267,0.,0.01 47745,-0.0066174,0.,0.,0.,0.0659068,-0.5339842,-0.1890161,0.,-0.189025 8,-0.7523346,0.,0.,0.,-0.3115357|Polar=15.3357075,1.837016,17.4583251, 0.,0.,6.9751551|PG=CS [SG(C1H2O1)]|NImag=0||0.69009606,0.18870091,0.90 807683,0.,0.,0.17438828,-0.13483789,0.09562705,0.,0.12045546,0.1006914 6,-0.20236682,0.,-0.09912350,0.25037134,0.,0.,-0.05841715,0.,0.,0.0195 8119,-0.27051309,0.02234288,0.,-0.01170594,0.00113811,0.,0.30374889,0. 01728106,-0.06670239,0.,0.02440386,0.00304560,0.,0.00672819,0.06709415 ,0.,0.,-0.05841743,0.,0.,0.01955672,0.,0.,0.01957909,-0.28474508,-0.30 667083,0.,0.02608837,-0.00270607,0.,-0.02152985,-0.04841310,0.,0.28018 657,-0.30667343,-0.63900762,0.,-0.02090740,-0.05105012,0.,-0.03020917, -0.00343736,0.,0.35779001,0.69349510,0.,0.,-0.05755370,0.,0.,0.0192792 5,0.,0.,0.01928163,0.,0.,0.01899282||0.00006646,0.00010756,0.,0.000008 88,-0.00005359,0.,-0.00004563,-0.00001312,0.,-0.00002971,-0.00004085,0 .|||@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 10 10:47:05 2017.