Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6380. 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:\1styearlabs\Molecular Modelling\Ard16_COH2_Optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. -0.56184 H 0. -0.92445 -1.10073 H 0. 0.92445 -1.10073 O 0. 0. 0.69656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0701 estimate D2E/DX2 ! ! R2 R(1,3) 1.0701 estimate D2E/DX2 ! ! R3 R(1,4) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.521 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2395 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.2395 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.561838 2 1 0 0.000000 -0.924448 -1.100733 3 1 0 0.000000 0.924448 -1.100733 4 8 0 0.000000 0.000000 0.696562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.070052 0.000000 3 H 1.070052 1.848895 0.000000 4 O 1.258400 2.021107 2.021107 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.561838 2 1 0 0.000000 0.924448 -1.100733 3 1 0 0.000000 -0.924448 -1.100733 4 8 0 0.000000 0.000000 0.696562 --------------------------------------------------------------------- Rotational constants (GHZ): 293.3846535 36.5359393 32.4898904 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.5945943065 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 1.88D-02 NBF= 20 3 7 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 3 7 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 (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1226490. 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) = -114.497901581 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.16747 -10.28668 -1.03093 -0.65048 -0.50023 Alpha occ. eigenvalues -- -0.43813 -0.38092 -0.26790 Alpha virt. eigenvalues -- -0.05563 0.11023 0.18456 0.20994 0.51212 Alpha virt. eigenvalues -- 0.58751 0.62457 0.64415 0.82616 0.85001 Alpha virt. eigenvalues -- 0.89703 0.95898 1.05874 1.36020 1.36409 Alpha virt. eigenvalues -- 1.44988 1.70476 1.81488 1.82054 1.97560 Alpha virt. eigenvalues -- 1.99329 2.08185 2.23867 2.57383 2.57547 Alpha virt. eigenvalues -- 2.73691 2.78096 2.89442 3.36098 3.50671 Alpha virt. eigenvalues -- 3.67982 4.24948 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -19.16747 -10.28668 -1.03093 -0.65048 -0.50023 1 1 C 1S 0.00003 0.99277 -0.11253 -0.16718 0.00000 2 2S 0.00060 0.04841 0.21989 0.35279 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.45210 5 2PZ 0.00013 0.00056 0.17208 -0.21127 0.00000 6 3S -0.00216 -0.00836 0.08576 0.30609 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.14468 9 3PZ -0.00166 0.00145 -0.01363 -0.07770 0.00000 10 4XX 0.00000 -0.00985 -0.01761 -0.01303 0.00000 11 4YY 0.00004 -0.00926 -0.02166 0.00595 0.00000 12 4ZZ -0.00054 -0.00870 0.02251 -0.02126 0.00000 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 -0.00841 16 2 H 1S 0.00003 -0.00051 0.03502 0.18736 0.21351 17 2S -0.00017 0.00222 -0.00275 0.07383 0.15486 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00004 0.00011 -0.00502 -0.01295 -0.00527 20 3PZ -0.00005 -0.00013 0.00517 0.00432 0.00661 21 3 H 1S 0.00003 -0.00051 0.03502 0.18736 -0.21351 22 2S -0.00017 0.00222 -0.00275 0.07383 -0.15486 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY -0.00004 -0.00011 0.00502 0.01295 -0.00527 25 3PZ -0.00005 -0.00013 0.00517 0.00432 -0.00661 26 4 O 1S 0.99287 -0.00015 -0.19679 0.08903 0.00000 27 2S 0.02595 0.00010 0.43737 -0.20563 0.00000 28 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PY 0.00000 0.00000 0.00000 0.00000 0.24095 30 2PZ -0.00106 0.00006 -0.15387 -0.09117 0.00000 31 3S 0.01131 -0.00072 0.39659 -0.24987 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.12897 34 3PZ -0.00087 0.00129 -0.05413 -0.05336 0.00000 35 4XX -0.00781 0.00021 -0.00407 -0.00230 0.00000 36 4YY -0.00778 0.00006 -0.00954 0.00063 0.00000 37 4ZZ -0.00750 -0.00049 0.01175 0.01474 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 -0.01962 6 7 8 9 10 (A1)--O (B1)--O (B2)--O (B1)--V (A1)--V Eigenvalues -- -0.43813 -0.38092 -0.26790 -0.05563 0.11023 1 1 C 1S 0.02930 0.00000 0.00000 0.00000 -0.13034 2 2S -0.08516 0.00000 0.00000 0.00000 0.22429 3 2PX 0.00000 0.35707 0.00000 0.49641 0.00000 4 2PY 0.00000 0.00000 -0.13960 0.00000 0.00000 5 2PZ -0.36776 0.00000 0.00000 0.00000 -0.23353 6 3S -0.04591 0.00000 0.00000 0.00000 1.93904 7 3PX 0.00000 0.22138 0.00000 0.54843 0.00000 8 3PY 0.00000 0.00000 0.05936 0.00000 0.00000 9 3PZ -0.09273 0.00000 0.00000 0.00000 -0.64889 10 4XX 0.00568 0.00000 0.00000 0.00000 -0.00108 11 4YY 0.01804 0.00000 0.00000 0.00000 -0.02349 12 4ZZ -0.01032 0.00000 0.00000 0.00000 -0.01195 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.02587 0.00000 -0.02969 0.00000 15 4YZ 0.00000 0.00000 0.04861 0.00000 0.00000 16 2 H 1S 0.07998 0.00000 -0.16301 0.00000 -0.08366 17 2S 0.08261 0.00000 -0.26275 0.00000 -1.41795 18 3PX 0.00000 0.00708 0.00000 0.01844 0.00000 19 3PY -0.00388 0.00000 0.00164 0.00000 -0.01015 20 3PZ -0.00357 0.00000 -0.00057 0.00000 -0.00046 21 3 H 1S 0.07998 0.00000 0.16301 0.00000 -0.08366 22 2S 0.08261 0.00000 0.26275 0.00000 -1.41795 23 3PX 0.00000 0.00708 0.00000 0.01844 0.00000 24 3PY 0.00388 0.00000 0.00164 0.00000 0.01015 25 3PZ -0.00357 0.00000 0.00057 0.00000 -0.00046 26 4 O 1S -0.08466 0.00000 0.00000 0.00000 0.00211 27 2S 0.16555 0.00000 0.00000 0.00000 -0.00927 28 2PX 0.00000 0.50498 0.00000 -0.44262 0.00000 29 2PY 0.00000 0.00000 0.60892 0.00000 0.00000 30 2PZ 0.51877 0.00000 0.00000 0.00000 0.07160 31 3S 0.39912 0.00000 0.00000 0.00000 0.03342 32 3PX 0.00000 0.31942 0.00000 -0.44469 0.00000 33 3PY 0.00000 0.00000 0.43249 0.00000 0.00000 34 3PZ 0.26287 0.00000 0.00000 0.00000 0.06510 35 4XX -0.00260 0.00000 0.00000 0.00000 0.00377 36 4YY -0.00484 0.00000 0.00000 0.00000 -0.00858 37 4ZZ -0.03598 0.00000 0.00000 0.00000 0.00529 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 -0.03181 0.00000 0.00142 0.00000 40 4YZ 0.00000 0.00000 -0.01917 0.00000 0.00000 11 12 13 14 15 (B2)--V (A1)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 0.18456 0.20994 0.51212 0.58751 0.62457 1 1 C 1S 0.00000 0.06356 0.00000 -0.08320 0.00000 2 2S 0.00000 -0.03701 0.00000 -0.19122 0.00000 3 2PX 0.00000 0.00000 -1.03215 0.00000 0.00000 4 2PY -0.51596 0.00000 0.00000 0.00000 -0.68948 5 2PZ 0.00000 -0.15587 0.00000 0.80033 0.00000 6 3S 0.00000 -1.48365 0.00000 1.16398 0.00000 7 3PX 0.00000 0.00000 1.17353 0.00000 0.00000 8 3PY -1.41226 0.00000 0.00000 0.00000 2.37603 9 3PZ 0.00000 -1.81699 0.00000 -1.14718 0.00000 10 4XX 0.00000 -0.01148 0.00000 0.09041 0.00000 11 4YY 0.00000 -0.02466 0.00000 -0.10673 0.00000 12 4ZZ 0.00000 0.01987 0.00000 -0.13672 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02103 0.00000 0.00000 15 4YZ -0.00115 0.00000 0.00000 0.00000 0.03812 16 2 H 1S 0.00701 -0.00191 0.00000 -0.43775 -0.33718 17 2S 1.68658 -0.12055 0.00000 -0.26163 -1.05419 18 3PX 0.00000 0.00000 -0.00756 0.00000 0.00000 19 3PY 0.00360 -0.01061 0.00000 -0.00513 0.05282 20 3PZ -0.00946 -0.01559 0.00000 -0.00016 0.01328 21 3 H 1S -0.00701 -0.00191 0.00000 -0.43775 0.33718 22 2S -1.68658 -0.12055 0.00000 -0.26163 1.05419 23 3PX 0.00000 0.00000 -0.00756 0.00000 0.00000 24 3PY 0.00360 0.01061 0.00000 0.00513 0.05282 25 3PZ 0.00946 -0.01559 0.00000 -0.00016 -0.01328 26 4 O 1S 0.00000 -0.10908 0.00000 0.03350 0.00000 27 2S 0.00000 0.10365 0.00000 -0.29217 0.00000 28 2PX 0.00000 0.00000 -0.04683 0.00000 0.00000 29 2PY 0.15105 0.00000 0.00000 0.00000 -0.37661 30 2PZ 0.00000 -0.24297 0.00000 0.28872 0.00000 31 3S 0.00000 1.94580 0.00000 0.46109 0.00000 32 3PX 0.00000 0.00000 -0.13268 0.00000 0.00000 33 3PY 0.33788 0.00000 0.00000 0.00000 -0.20208 34 3PZ 0.00000 -0.88962 0.00000 0.17345 0.00000 35 4XX 0.00000 -0.06584 0.00000 -0.07036 0.00000 36 4YY 0.00000 -0.06849 0.00000 -0.09938 0.00000 37 4ZZ 0.00000 -0.00422 0.00000 0.05153 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.06672 0.00000 0.00000 40 4YZ 0.00801 0.00000 0.00000 0.00000 0.01283 16 17 18 19 20 (A1)--V (B2)--V (A1)--V (A1)--V (B1)--V Eigenvalues -- 0.64415 0.82616 0.85001 0.89703 0.95898 1 1 C 1S -0.00051 0.00000 0.05465 0.00650 0.00000 2 2S -0.94367 0.00000 -0.34054 -1.50041 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.05867 4 2PY 0.00000 0.72136 0.00000 0.00000 0.00000 5 2PZ -0.57154 0.00000 0.41508 0.27543 0.00000 6 3S 1.53459 0.00000 1.45532 3.12884 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.42720 8 3PY 0.00000 -1.40377 0.00000 0.00000 0.00000 9 3PZ 0.34098 0.00000 -0.34920 -0.56643 0.00000 10 4XX 0.00115 0.00000 -0.12194 -0.09025 0.00000 11 4YY -0.23235 0.00000 0.05119 0.09668 0.00000 12 4ZZ 0.06525 0.00000 0.20721 -0.15778 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 15 4YZ 0.00000 0.24396 0.00000 0.00000 0.00000 16 2 H 1S -0.43837 -0.69172 0.31656 0.41926 0.00000 17 2S -0.00524 1.51915 -0.72358 -1.35156 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 -0.03145 19 3PY -0.04656 -0.05781 0.04235 0.08142 0.00000 20 3PZ -0.02160 0.07931 -0.04520 -0.01561 0.00000 21 3 H 1S -0.43837 0.69172 0.31656 0.41926 0.00000 22 2S -0.00524 -1.51915 -0.72358 -1.35156 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 -0.03145 24 3PY 0.04656 -0.05781 -0.04235 -0.08142 0.00000 25 3PZ -0.02160 -0.07931 -0.04520 -0.01561 0.00000 26 4 O 1S -0.01850 0.00000 0.00543 0.00361 0.00000 27 2S -0.08285 0.00000 -0.50056 0.35047 0.00000 28 2PX 0.00000 0.00000 0.00000 0.00000 -0.95143 29 2PY 0.00000 -0.19307 0.00000 0.00000 0.00000 30 2PZ -0.34724 0.00000 -0.64084 0.23963 0.00000 31 3S -0.14583 0.00000 0.56551 -0.85048 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00000 1.21434 33 3PY 0.00000 0.22221 0.00000 0.00000 0.00000 34 3PZ 0.04765 0.00000 1.11258 -0.31950 0.00000 35 4XX 0.02237 0.00000 -0.16899 0.16454 0.00000 36 4YY -0.01172 0.00000 -0.17416 0.12797 0.00000 37 4ZZ -0.19760 0.00000 -0.23667 0.09272 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.02577 40 4YZ 0.00000 -0.11136 0.00000 0.00000 0.00000 21 22 23 24 25 (B2)--V (A1)--V (A2)--V (B1)--V (A1)--V Eigenvalues -- 1.05874 1.36020 1.36409 1.44988 1.70476 1 1 C 1S 0.00000 -0.01965 0.00000 0.00000 -0.02525 2 2S 0.00000 0.05939 0.00000 0.00000 -0.22363 3 2PX 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00743 25 3PZ -0.01615 -0.01216 0.00000 0.00000 0.11655 26 4 O 1S 0.00000 -0.09345 0.00000 0.00000 0.00061 27 2S 0.00000 -1.65424 0.00000 0.00000 0.17245 28 2PX 0.00000 0.00000 0.00000 -0.06114 0.00000 29 2PY 0.83947 0.00000 0.00000 0.00000 0.00000 30 2PZ 0.00000 0.36989 0.00000 0.00000 -0.05842 31 3S 0.00000 4.82706 0.00000 0.00000 -0.38119 32 3PX 0.00000 0.00000 0.00000 -0.21538 0.00000 33 3PY -1.46281 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 -1.79553 0.00000 0.00000 0.18304 35 4XX 0.00000 -0.38686 0.00000 0.00000 -0.69426 36 4YY 0.00000 -0.31230 0.00000 0.00000 0.69448 37 4ZZ 0.00000 -0.59541 0.00000 0.00000 0.06642 38 4XY 0.00000 0.00000 0.24142 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 -0.50908 0.00000 40 4YZ -0.12661 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (A2)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 1.81488 1.82054 1.97560 1.99329 2.08185 1 1 C 1S 0.00000 0.00000 -0.01743 0.00000 0.06574 2 2S 0.00000 0.00000 0.01477 0.00000 0.18433 3 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0.00000 0.04891 9 3PZ 0.00000 0.00000 0.00000 0.02965 10 4XX -0.00715 0.00000 0.00000 0.00000 0.00122 11 4YY -0.00099 0.00000 0.00000 0.00000 0.00033 12 4ZZ -0.00508 0.00000 0.00000 0.00000 -0.00006 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 0.04365 0.00000 0.01893 0.01168 -0.00065 17 2S 0.02648 0.00000 0.00681 0.00779 -0.00033 18 3PX 0.00000 0.00065 0.00000 0.00000 0.00000 19 3PY 0.00126 0.00000 -0.00003 0.00031 -0.00005 20 3PZ 0.00034 0.00000 0.00020 -0.00002 -0.00002 21 3 H 1S 0.04365 0.00000 0.01893 0.01168 -0.00065 22 2S 0.02648 0.00000 0.00681 0.00779 -0.00033 23 3PX 0.00000 0.00065 0.00000 0.00000 0.00000 24 3PY 0.00126 0.00000 -0.00003 0.00031 -0.00005 25 3PZ 0.00034 0.00000 0.00020 -0.00002 -0.00002 26 4 O 1S 0.00114 0.00000 0.00000 0.00035 0.00000 27 2S -0.01801 0.00000 0.00000 -0.00486 -0.00037 28 2PX 0.00000 0.03284 0.00000 0.00000 0.00000 29 2PY 0.00000 0.00000 0.02086 0.00000 0.00000 30 2PZ 0.01863 0.00000 0.00000 0.00750 -0.00087 31 3S -0.06489 0.00000 0.00000 -0.02954 -0.00065 32 3PX 0.00000 0.07342 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.04603 0.00000 0.00000 34 3PZ 0.03352 0.00000 0.00000 0.00353 -0.00258 35 4XX -0.00053 0.00000 0.00000 0.00045 0.00002 36 4YY -0.00022 0.00000 0.00000 0.00050 0.00001 37 4ZZ 0.00549 0.00000 0.00000 0.00172 -0.00023 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00238 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00134 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00183 12 4ZZ -0.00048 0.00228 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00134 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00487 16 2 H 1S 0.00138 -0.00171 0.00000 0.00000 0.00509 17 2S 0.00165 -0.00190 0.00000 0.00000 0.00168 18 3PX 0.00000 0.00000 0.00000 -0.00006 0.00000 19 3PY 0.00002 -0.00010 0.00000 0.00000 0.00007 20 3PZ -0.00009 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00138 -0.00171 0.00000 0.00000 0.00509 22 2S 0.00165 -0.00190 0.00000 0.00000 0.00168 23 3PX 0.00000 0.00000 0.00000 -0.00006 0.00000 24 3PY 0.00002 -0.00010 0.00000 0.00000 0.00007 25 3PZ -0.00009 0.00000 0.00000 0.00000 0.00000 26 4 O 1S 0.00000 -0.00058 0.00000 0.00000 0.00000 27 2S -0.00069 0.00787 0.00000 0.00000 0.00000 28 2PX 0.00000 0.00000 0.00000 0.00395 0.00000 29 2PY 0.00000 0.00000 0.00000 0.00000 0.00834 30 2PZ -0.00155 0.00485 0.00000 0.00000 0.00000 31 3S -0.00128 0.00800 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00398 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00961 34 3PZ -0.00461 0.00254 0.00000 0.00000 0.00000 35 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 36 4YY 0.00003 -0.00007 0.00000 0.00000 0.00000 37 4ZZ -0.00031 0.00033 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 0.00060 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00056 16 17 18 19 20 16 2 H 1S 0.22978 17 2S 0.12671 0.21061 18 3PX 0.00000 0.00000 0.00010 19 3PY 0.00000 0.00000 0.00000 0.00048 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 21 3 H 1S -0.00081 -0.01474 0.00000 0.00005 0.00000 22 2S -0.01474 -0.06033 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00005 0.00000 0.00000 0.00001 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S -0.00006 -0.00043 0.00000 0.00000 0.00000 28 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PY -0.00025 -0.00713 0.00000 0.00000 0.00001 30 2PZ -0.00019 -0.00413 0.00000 0.00000 0.00002 31 3S -0.00010 0.00586 0.00000 0.00001 -0.00004 32 3PX 0.00000 0.00000 0.00011 0.00000 0.00000 33 3PY -0.00529 -0.02776 0.00000 0.00000 0.00007 34 3PZ -0.00218 -0.01033 0.00000 -0.00001 0.00028 35 4XX 0.00000 -0.00007 0.00000 0.00000 0.00000 36 4YY -0.00001 -0.00007 0.00000 0.00000 0.00000 37 4ZZ 0.00001 -0.00055 0.00000 0.00000 0.00001 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 0.00004 -0.00019 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.22978 22 2S 0.12671 0.21061 23 3PX 0.00000 0.00000 0.00010 24 3PY 0.00000 0.00000 0.00000 0.00048 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 26 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S -0.00006 -0.00043 0.00000 0.00000 0.00000 28 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PY -0.00025 -0.00713 0.00000 0.00000 0.00001 30 2PZ -0.00019 -0.00413 0.00000 0.00000 0.00002 31 3S -0.00010 0.00586 0.00000 0.00001 -0.00004 32 3PX 0.00000 0.00000 0.00011 0.00000 0.00000 33 3PY -0.00529 -0.02776 0.00000 0.00000 0.00007 34 3PZ -0.00218 -0.01033 0.00000 -0.00001 0.00028 35 4XX 0.00000 -0.00007 0.00000 0.00000 0.00000 36 4YY -0.00001 -0.00007 0.00000 0.00000 0.00000 37 4ZZ 0.00001 -0.00055 0.00000 0.00000 0.00001 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 0.00004 -0.00019 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 O 1S 2.07923 27 2S -0.04329 0.52332 28 2PX 0.00000 0.00000 0.51002 29 2PY 0.00000 0.00000 0.00000 0.85767 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.60222 31 3S -0.04110 0.44476 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.16179 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.29532 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.15002 35 4XX -0.00047 -0.00212 0.00000 0.00000 0.00000 36 4YY -0.00036 -0.00581 0.00000 0.00000 0.00000 37 4ZZ -0.00036 -0.00442 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 0.75828 32 3PX 0.00000 0.20406 33 3PY 0.00000 0.00000 0.40736 34 3PZ 0.00000 0.00000 0.00000 0.14976 35 4XX -0.00303 0.00000 0.00000 0.00000 0.00018 36 4YY -0.00834 0.00000 0.00000 0.00000 0.00007 37 4ZZ -0.01883 0.00000 0.00000 0.00000 0.00005 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 0.00035 37 4ZZ 0.00009 0.00341 38 4XY 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00202 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.74270 3 2PX 0.43928 4 2PY 0.77912 5 2PZ 0.72915 6 3S 0.49761 7 3PX 0.29804 8 3PY 0.23405 9 3PZ 0.10373 10 4XX -0.02670 11 4YY -0.00955 12 4ZZ 0.00795 13 4XY 0.00000 14 4XZ 0.00977 15 4YZ 0.03706 16 2 H 1S 0.55025 17 2S 0.33770 18 3PX 0.00163 19 3PY 0.00730 20 3PZ 0.00327 21 3 H 1S 0.55025 22 2S 0.33770 23 3PX 0.00163 24 3PY 0.00730 25 3PZ 0.00327 26 4 O 1S 1.99283 27 2S 0.92637 28 2PX 0.73628 29 2PY 1.17113 30 2PZ 0.91353 31 3S 1.01487 32 3PX 0.50318 33 3PY 0.69131 34 3PZ 0.41561 35 4XX -0.00561 36 4YY -0.01425 37 4ZZ 0.00425 38 4XY 0.00000 39 4XZ 0.01021 40 4YZ 0.00594 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.614185 0.348432 0.348432 0.522985 2 H 0.348432 0.694581 -0.090530 -0.052330 3 H 0.348432 -0.090530 0.694581 -0.052330 4 O 0.522985 -0.052330 -0.052330 7.947336 Mulliken charges: 1 1 C 0.165967 2 H 0.099847 3 H 0.099847 4 O -0.365661 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.365661 4 O -0.365661 Electronic spatial extent (au): = 61.0618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.4186 Tot= 2.4186 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4342 YY= -11.3030 ZZ= -11.8028 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0791 YY= 0.2103 ZZ= -0.2895 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8293 XYY= 0.0000 XXY= 0.0000 XXZ= 0.8106 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3172 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.2689 YYYY= -16.8990 ZZZZ= -45.2005 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.6090 XXZZ= -9.0318 YYZZ= -9.9810 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.059459430654D+01 E-N=-3.296253821840D+02 KE= 1.134265978368D+02 Symmetry A1 KE= 1.030409754373D+02 Symmetry A2 KE= 3.125625189132D-35 Symmetry B1 KE= 3.581045721967D+00 Symmetry B2 KE= 6.804576677470D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.167469 29.033272 2 (A1)--O -10.286681 15.882755 3 (A1)--O -1.030928 2.657150 4 (A1)--O -0.650480 1.630851 5 (B2)--O -0.500232 1.182327 6 (A1)--O -0.438126 2.316460 7 (B1)--O -0.380924 1.790523 8 (B2)--O -0.267896 2.219961 9 (B1)--V -0.055628 1.869852 10 (A1)--V 0.110234 1.012151 11 (B2)--V 0.184558 1.111501 12 (A1)--V 0.209942 1.456992 13 (B1)--V 0.512115 2.011473 14 (A1)--V 0.587509 2.457749 15 (B2)--V 0.624569 1.888576 16 (A1)--V 0.644146 2.398558 17 (B2)--V 0.826160 2.535333 18 (A1)--V 0.850006 2.746668 19 (A1)--V 0.897033 2.329172 20 (B1)--V 0.958982 3.524183 21 (B2)--V 1.058743 3.101364 22 (A1)--V 1.360195 2.578512 23 (A2)--V 1.364091 2.429624 24 (B1)--V 1.449882 2.611248 25 (A1)--V 1.704765 2.772861 26 (A2)--V 1.814885 2.810289 27 (B2)--V 1.820541 3.164366 28 (A1)--V 1.975601 3.424439 29 (B2)--V 1.993293 2.918458 30 (A1)--V 2.081854 3.472451 31 (B1)--V 2.238668 3.221900 32 (B1)--V 2.573828 3.730930 33 (A2)--V 2.575470 3.586601 34 (B2)--V 2.736909 3.994111 35 (A1)--V 2.780957 4.362932 36 (A1)--V 2.894418 4.663408 37 (A1)--V 3.360982 5.516849 38 (B2)--V 3.506706 5.249665 39 (A1)--V 3.679822 9.964931 40 (A1)--V 4.249484 9.515164 Total kinetic energy from orbitals= 1.134265978368D+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) 1.99970 -10.18037 2 C 1 S Val( 2S) 1.06513 -0.28701 3 C 1 S Ryd( 3S) 0.00526 0.95361 4 C 1 S Ryd( 4S) 0.00007 3.81532 5 C 1 px Val( 2p) 0.71705 -0.15185 6 C 1 px Ryd( 3p) 0.00236 0.50146 7 C 1 py Val( 2p) 1.15952 -0.05927 8 C 1 py Ryd( 3p) 0.00016 0.66888 9 C 1 pz Val( 2p) 0.83514 -0.03163 10 C 1 pz Ryd( 3p) 0.01012 0.49931 11 C 1 dxy Ryd( 3d) 0.00000 1.81987 12 C 1 dxz Ryd( 3d) 0.00179 1.97054 13 C 1 dyz Ryd( 3d) 0.00376 2.61855 14 C 1 dx2y2 Ryd( 3d) 0.00045 2.31359 15 C 1 dz2 Ryd( 3d) 0.00147 2.32179 16 H 2 S Val( 1S) 0.84681 0.03014 17 H 2 S Ryd( 2S) 0.00306 0.58564 18 H 2 px Ryd( 2p) 0.00004 2.17594 19 H 2 py Ryd( 2p) 0.00051 2.82028 20 H 2 pz Ryd( 2p) 0.00011 2.53828 21 H 3 S Val( 1S) 0.84681 0.03014 22 H 3 S Ryd( 2S) 0.00306 0.58564 23 H 3 px Ryd( 2p) 0.00004 2.17594 24 H 3 py Ryd( 2p) 0.00051 2.82028 25 H 3 pz Ryd( 2p) 0.00011 2.53828 26 O 4 S Cor( 1S) 1.99986 -18.94017 27 O 4 S Val( 2S) 1.74765 -0.91737 28 O 4 S Ryd( 3S) 0.00261 1.30718 29 O 4 S Ryd( 4S) 0.00000 3.48282 30 O 4 px Val( 2p) 1.27619 -0.25439 31 O 4 px Ryd( 3p) 0.00008 0.95601 32 O 4 py Val( 2p) 1.91276 -0.27512 33 O 4 py Ryd( 3p) 0.00363 1.05788 34 O 4 pz Val( 2p) 1.54830 -0.29974 35 O 4 pz Ryd( 3p) 0.00042 1.05075 36 O 4 dxy Ryd( 3d) 0.00000 1.81238 37 O 4 dxz Ryd( 3d) 0.00245 2.04546 38 O 4 dyz Ryd( 3d) 0.00186 2.15642 39 O 4 dx2y2 Ryd( 3d) 0.00003 1.82035 40 O 4 dz2 Ryd( 3d) 0.00111 2.77215 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.19801 1.99970 3.77684 0.02545 5.80199 H 2 0.14948 0.00000 0.84681 0.00371 0.85052 H 3 0.14948 0.00000 0.84681 0.00371 0.85052 O 4 -0.49697 1.99986 6.48490 0.01221 8.49697 ======================================================================= * Total * 0.00000 3.99956 11.95537 0.04507 16.00000 Natural Population -------------------------------------------------------- Core 3.99956 ( 99.9890% of 4) Valence 11.95537 ( 99.6281% of 12) Natural Minimal Basis 15.95493 ( 99.7183% of 16) Natural Rydberg Basis 0.04507 ( 0.2817% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 2.71)3S( 0.01)3p( 0.01)3d( 0.01) H 2 1S( 0.85) H 3 1S( 0.85) O 4 [core]2S( 1.75)2p( 4.74)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.89858 0.10142 2 4 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99956 ( 99.989% of 4) Valence Lewis 11.89902 ( 99.159% of 12) ================== ============================ Total Lewis 15.89858 ( 99.366% of 16) ----------------------------------------------------- Valence non-Lewis 0.08125 ( 0.508% of 16) Rydberg non-Lewis 0.02017 ( 0.126% of 16) ================== ============================ Total non-Lewis 0.10142 ( 0.634% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99692) BD ( 1) C 1 - H 2 ( 58.77%) 0.7666* C 1 s( 34.72%)p 1.88( 65.22%)d 0.00( 0.07%) 0.0000 0.5890 0.0178 0.0013 0.0000 0.0000 0.7068 -0.0045 -0.3906 -0.0019 0.0000 0.0000 -0.0211 -0.0134 -0.0054 ( 41.23%) 0.6421* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0102 0.0000 -0.0217 0.0105 2. (1.99692) BD ( 1) C 1 - H 3 ( 58.77%) 0.7666* C 1 s( 34.72%)p 1.88( 65.22%)d 0.00( 0.07%) 0.0000 0.5890 0.0178 0.0013 0.0000 0.0000 -0.7068 0.0045 -0.3906 -0.0019 0.0000 0.0000 0.0211 -0.0134 -0.0054 ( 41.23%) 0.6421* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0102 0.0000 0.0217 0.0105 3. (1.99993) BD ( 1) C 1 - O 4 ( 36.06%) 0.6005* C 1 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.9971 -0.0572 0.0000 0.0000 0.0000 0.0000 0.0000 0.0499 0.0000 0.0000 0.0000 ( 63.94%) 0.7996* O 4 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0438 0.0000 0.0000 0.0000 4. (1.99980) BD ( 2) C 1 - O 4 ( 34.53%) 0.5876* C 1 s( 30.74%)p 2.25( 69.06%)d 0.01( 0.20%) 0.0001 0.5507 -0.0638 -0.0051 0.0000 0.0000 0.0000 0.0000 0.8262 0.0889 0.0000 0.0000 0.0000 0.0036 0.0448 ( 65.47%) 0.8091* O 4 s( 35.74%)p 1.80( 64.19%)d 0.00( 0.07%) 0.0000 0.5966 -0.0376 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.8010 0.0139 0.0000 0.0000 0.0000 0.0031 0.0268 5. (1.99970) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99986) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99054) LP ( 1) O 4 s( 64.41%)p 0.55( 35.58%)d 0.00( 0.01%) -0.0002 0.8024 0.0184 0.0001 0.0000 0.0000 0.0000 0.0000 0.5965 0.0002 0.0000 0.0000 0.0000 0.0031 -0.0090 8. (1.91491) LP ( 2) 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 0.9994 0.0129 0.0000 0.0000 0.0000 0.0000 -0.0309 0.0000 0.0000 9. (0.00657) RY*( 1) C 1 s( 27.82%)p 2.59( 72.11%)d 0.00( 0.07%) 0.0000 0.0469 0.5191 -0.0810 0.0000 0.0000 0.0000 0.0000 0.0976 -0.8435 0.0000 0.0000 0.0000 0.0081 0.0256 10. (0.00346) RY*( 2) C 1 s( 0.00%)p 1.00( 2.85%)d34.05( 97.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0284 -0.1665 0.0000 0.0000 0.0000 0.0000 0.9856 0.0000 0.0000 11. (0.00002) RY*( 3) C 1 s( 9.06%)p 0.04( 0.34%)d10.00( 90.60%) 12. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00( 97.24%)d 0.03( 2.76%) 13. (0.00001) RY*( 5) C 1 s( 72.41%)p 0.38( 27.59%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 16. (0.00000) RY*( 8) C 1 s( 90.51%)p 0.00( 0.35%)d 0.10( 9.14%) 17. (0.00000) RY*( 9) C 1 s( 0.02%)p 1.32( 0.03%)d99.99( 99.95%) 18. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00318) RY*( 1) H 2 s( 98.69%)p 0.01( 1.31%) -0.0079 0.9934 0.0000 0.1130 0.0197 20. (0.00004) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 21. (0.00003) RY*( 3) H 2 s( 1.30%)p75.72( 98.70%) 22. (0.00001) RY*( 4) H 2 s( 0.07%)p99.99( 99.93%) 23. (0.00318) RY*( 1) H 3 s( 98.69%)p 0.01( 1.31%) -0.0079 0.9934 0.0000 -0.1130 0.0197 24. (0.00004) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 25. (0.00003) RY*( 3) H 3 s( 1.30%)p75.72( 98.70%) 26. (0.00001) RY*( 4) H 3 s( 0.07%)p99.99( 99.93%) 27. (0.00335) RY*( 1) O 4 s( 0.00%)p 1.00( 99.01%)d 0.01( 0.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0097 0.9950 0.0000 0.0000 0.0000 0.0000 0.0994 0.0000 0.0000 28. (0.00024) RY*( 2) O 4 s( 32.60%)p 2.05( 66.87%)d 0.02( 0.53%) 0.0000 0.0118 0.5653 -0.0788 0.0000 0.0000 0.0000 0.0000 -0.0332 -0.8171 0.0000 0.0000 0.0000 -0.0658 -0.0311 29. (0.00000) RY*( 3) O 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 4) O 4 s( 67.49%)p 0.48( 32.51%)d 0.00( 0.00%) 31. (0.00000) RY*( 5) O 4 s( 99.58%)p 0.00( 0.42%)d 0.00( 0.00%) 32. (0.00000) RY*( 6) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*( 7) O 4 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 34. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 1.08%)d91.33( 98.92%) 35. (0.00000) RY*( 9) O 4 s( 0.14%)p 2.08( 0.30%)d99.99( 99.56%) 36. (0.00001) RY*(10) O 4 s( 0.04%)p 3.38( 0.14%)d99.99( 99.82%) 37. (0.04058) BD*( 1) C 1 - H 2 ( 41.23%) 0.6421* C 1 s( 34.72%)p 1.88( 65.22%)d 0.00( 0.07%) 0.0000 -0.5890 -0.0178 -0.0013 0.0000 0.0000 -0.7068 0.0045 0.3906 0.0019 0.0000 0.0000 0.0211 0.0134 0.0054 ( 58.77%) -0.7666* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0102 0.0000 0.0217 -0.0105 38. (0.04058) BD*( 1) C 1 - H 3 ( 41.23%) 0.6421* C 1 s( 34.72%)p 1.88( 65.22%)d 0.00( 0.07%) 0.0000 -0.5890 -0.0178 -0.0013 0.0000 0.0000 0.7068 -0.0045 0.3906 0.0019 0.0000 0.0000 -0.0211 0.0134 0.0054 ( 58.77%) -0.7666* H 3 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0102 0.0000 -0.0217 -0.0105 39. (0.00000) BD*( 1) C 1 - O 4 ( 63.94%) 0.7996* C 1 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) ( 36.06%) -0.6005* O 4 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 40. (0.00008) BD*( 2) C 1 - O 4 ( 65.47%) 0.8091* C 1 s( 30.74%)p 2.25( 69.06%)d 0.01( 0.20%) ( 34.53%) -0.5876* O 4 s( 35.74%)p 1.80( 64.19%)d 0.00( 0.07%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 120.2 90.0 119.2 90.0 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 120.2 270.0 119.2 270.0 1.0 -- -- -- 3. BD ( 1) C 1 - O 4 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 7. LP ( 1) O 4 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 2) O 4 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 27. RY*( 1) O 4 1.51 1.64 0.044 2. BD ( 1) C 1 - H 3 / 27. RY*( 1) O 4 1.51 1.64 0.044 4. BD ( 2) C 1 - O 4 / 9. RY*( 1) C 1 0.78 1.63 0.032 6. CR ( 1) O 4 / 9. RY*( 1) C 1 3.54 19.57 0.235 7. LP ( 1) O 4 / 9. RY*( 1) C 1 7.17 1.37 0.088 7. LP ( 1) O 4 / 37. BD*( 1) C 1 - H 2 0.69 1.20 0.026 7. LP ( 1) O 4 / 38. BD*( 1) C 1 - H 3 0.69 1.20 0.026 8. LP ( 2) O 4 / 10. RY*( 2) C 1 2.34 2.81 0.074 8. LP ( 2) O 4 / 37. BD*( 1) C 1 - H 2 15.05 0.74 0.095 8. LP ( 2) O 4 / 38. BD*( 1) C 1 - H 3 15.05 0.74 0.095 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O) 1. BD ( 1) C 1 - H 2 1.99692 -0.58517 27(v) 2. BD ( 1) C 1 - H 3 1.99692 -0.58517 27(v) 3. BD ( 1) C 1 - O 4 1.99993 -0.38083 4. BD ( 2) C 1 - O 4 1.99980 -0.99630 9(g) 5. CR ( 1) C 1 1.99970 -10.18027 6. CR ( 1) O 4 1.99986 -18.94092 9(v) 7. LP ( 1) O 4 1.99054 -0.73569 9(v),37(v),38(v) 8. LP ( 2) O 4 1.91491 -0.27584 37(v),38(v),10(v) 9. RY*( 1) C 1 0.00657 0.63257 10. RY*( 2) C 1 0.00346 2.53714 11. RY*( 3) C 1 0.00002 2.51584 12. RY*( 4) C 1 0.00000 0.74294 13. RY*( 5) C 1 0.00001 0.88182 14. RY*( 6) C 1 0.00000 1.81987 15. RY*( 7) C 1 0.00000 1.96482 16. RY*( 8) C 1 0.00000 3.51793 17. RY*( 9) C 1 0.00000 2.31127 18. RY*( 10) C 1 0.00000 0.51028 19. RY*( 1) H 2 0.00318 0.58882 20. RY*( 2) H 2 0.00004 2.17594 21. RY*( 3) H 2 0.00003 2.83664 22. RY*( 4) H 2 0.00001 2.50792 23. RY*( 1) H 3 0.00318 0.58882 24. RY*( 2) H 3 0.00004 2.17594 25. RY*( 3) H 3 0.00003 2.83664 26. RY*( 4) H 3 0.00001 2.50792 27. RY*( 1) O 4 0.00335 1.05007 28. RY*( 2) O 4 0.00024 1.35737 29. RY*( 3) O 4 0.00000 0.95536 30. RY*( 4) O 4 0.00000 1.05391 31. RY*( 5) O 4 0.00000 3.41369 32. RY*( 6) O 4 0.00000 1.81238 33. RY*( 7) O 4 0.00000 2.04555 34. RY*( 8) O 4 0.00000 2.16495 35. RY*( 9) O 4 0.00000 1.81724 36. RY*( 10) O 4 0.00001 2.78252 37. BD*( 1) C 1 - H 2 0.04058 0.46568 38. BD*( 1) C 1 - H 3 0.04058 0.46568 39. BD*( 1) C 1 - O 4 0.00000 -0.02796 40. BD*( 2) C 1 - O 4 0.00008 0.51862 ------------------------------- Total Lewis 15.89858 ( 99.3661%) Valence non-Lewis 0.08125 ( 0.5078%) Rydberg non-Lewis 0.02017 ( 0.1261%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.094320509 2 1 0.000000000 -0.017491974 -0.014350996 3 1 0.000000000 0.017491974 -0.014350996 4 8 0.000000000 0.000000000 -0.065618516 ------------------------------------------------------------------- Cartesian Forces: Max 0.094320509 RMS 0.034431077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065618516 RMS 0.027617233 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 0.37224 R2 0.00000 0.37224 R3 0.00000 0.00000 0.80209 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.03565 ITU= 0 Eigenvalues --- 0.03565 0.16000 0.16000 0.37224 0.37224 Eigenvalues --- 0.80209 RFO step: Lambda=-8.14695094D-03 EMin= 3.56487738D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02948591 RMS(Int)= 0.00039214 Iteration 2 RMS(Cart)= 0.00040209 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.12D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02210 0.02234 0.00000 0.05873 0.05873 2.08083 R2 2.02210 0.02234 0.00000 0.05873 0.05873 2.08083 R3 2.37803 -0.06562 0.00000 -0.08099 -0.08099 2.29704 A1 2.08604 -0.00484 0.00000 -0.02877 -0.02877 2.05726 A2 2.09857 0.00242 0.00000 0.01439 0.01439 2.11296 A3 2.09857 0.00242 0.00000 0.01439 0.01439 2.11296 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.065619 0.000450 NO RMS Force 0.027617 0.000300 NO Maximum Displacement 0.047912 0.001800 NO RMS Displacement 0.029317 0.001200 NO Predicted change in Energy=-4.133351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.536484 2 1 0 0.000000 -0.943220 -1.104658 3 1 0 0.000000 0.943220 -1.104658 4 8 0 0.000000 0.000000 0.679059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.101130 0.000000 3 H 1.101130 1.886440 0.000000 4 O 1.215543 2.017750 2.017750 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.536750 2 1 0 0.000000 0.943220 -1.104924 3 1 0 0.000000 -0.943220 -1.104924 4 8 0 0.000000 0.000000 0.678794 --------------------------------------------------------------------- Rotational constants (GHZ): 281.8226623 38.4957648 33.8693563 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.1400338277 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 1.72D-02 NBF= 20 3 7 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 3 7 10 Initial guess from the checkpoint file: "H:\1styearlabs\Molecular Modelling\Ard16_COH2_Optimisation.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 (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=1226490. 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) = -114.502849778 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.021762460 2 1 0.000000000 -0.001850960 -0.005466693 3 1 0.000000000 0.001850960 -0.005466693 4 8 0.000000000 0.000000000 -0.010829075 ------------------------------------------------------------------- Cartesian Forces: Max 0.021762460 RMS 0.007402112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010829075 RMS 0.005294333 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.95D-03 DEPred=-4.13D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D-01 3.6372D-01 Trust test= 1.20D+00 RLast= 1.21D-01 DXMaxT set to 3.64D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.36196 R2 -0.01028 0.36196 R3 0.02642 0.02642 0.73618 A1 0.01345 0.01345 -0.04005 0.15738 A2 -0.00673 -0.00673 0.02002 0.00131 0.15934 A3 -0.00673 -0.00673 0.02002 0.00131 -0.00066 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15934 D1 0.00000 0.03565 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03565 0.14850 0.16000 0.35194 0.37224 Eigenvalues --- 0.74349 RFO step: Lambda=-2.43838668D-04 EMin= 3.56487738D-02 Quartic linear search produced a step of 0.23037. Iteration 1 RMS(Cart)= 0.01414904 RMS(Int)= 0.00024536 Iteration 2 RMS(Cart)= 0.00026030 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.55D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08083 0.00441 0.01353 0.00130 0.01483 2.09566 R2 2.08083 0.00441 0.01353 0.00130 0.01483 2.09566 R3 2.29704 -0.01083 -0.01866 0.00056 -0.01809 2.27895 A1 2.05726 -0.00517 -0.00663 -0.03223 -0.03886 2.01840 A2 2.11296 0.00259 0.00331 0.01611 0.01943 2.13239 A3 2.11296 0.00259 0.00331 0.01611 0.01943 2.13239 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010829 0.000450 NO RMS Force 0.005294 0.000300 NO Maximum Displacement 0.025684 0.001800 NO RMS Displacement 0.014245 0.001200 NO Predicted change in Energy=-3.331167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.522893 2 1 0 0.000000 -0.938645 -1.113462 3 1 0 0.000000 0.938645 -1.113462 4 8 0 0.000000 0.000000 0.683076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.108975 0.000000 3 H 1.108975 1.877289 0.000000 4 O 1.205968 2.026969 2.026969 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.529163 2 1 0 0.000000 0.938645 -1.119733 3 1 0 0.000000 -0.938645 -1.119733 4 8 0 0.000000 0.000000 0.676805 --------------------------------------------------------------------- Rotational constants (GHZ): 284.5769161 38.7260549 34.0873492 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2474301698 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 1.69D-02 NBF= 20 3 7 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 3 7 10 Initial guess from the checkpoint file: "H:\1styearlabs\Molecular Modelling\Ard16_COH2_Optimisation.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 (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=1226490. 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) = -114.503190296 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.000000000 0.000000000 0.000291821 2 1 0.000000000 -0.000315517 -0.001041339 3 1 0.000000000 0.000315517 -0.001041339 4 8 0.000000000 0.000000000 0.001790857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790857 RMS 0.000686792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001790857 RMS 0.000929457 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.41D-04 DEPred=-3.33D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 6.1169D-01 1.6519D-01 Trust test= 1.02D+00 RLast= 5.51D-02 DXMaxT set to 3.64D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.35720 R2 -0.01504 0.35720 R3 0.01556 0.01556 0.84946 A1 0.02070 0.02070 -0.03928 0.14768 A2 -0.01035 -0.01035 0.01964 0.00616 0.15692 A3 -0.01035 -0.01035 0.01964 0.00616 -0.00308 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15692 D1 0.00000 0.03565 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03565 0.13165 0.16000 0.34802 0.37224 Eigenvalues --- 0.85346 RFO step: Lambda=-1.43723458D-05 EMin= 3.56487738D-02 Quartic linear search produced a step of 0.08517. Iteration 1 RMS(Cart)= 0.00350605 RMS(Int)= 0.00000916 Iteration 2 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.78D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09566 0.00082 0.00126 0.00173 0.00300 2.09866 R2 2.09566 0.00082 0.00126 0.00173 0.00300 2.09866 R3 2.27895 0.00179 -0.00154 0.00303 0.00149 2.28044 A1 2.01840 -0.00100 -0.00331 -0.00412 -0.00743 2.01097 A2 2.13239 0.00050 0.00165 0.00206 0.00372 2.13611 A3 2.13239 0.00050 0.00165 0.00206 0.00372 2.13611 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001791 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.005210 0.001800 NO RMS Displacement 0.003509 0.001200 NO Predicted change in Energy=-9.417287D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.520923 2 1 0 0.000000 -0.937783 -1.115826 3 1 0 0.000000 0.937783 -1.115826 4 8 0 0.000000 0.000000 0.685833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.110561 0.000000 3 H 1.110561 1.875565 0.000000 4 O 1.206756 2.031111 2.031111 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.529015 2 1 0 0.000000 0.937783 -1.123918 3 1 0 0.000000 -0.937783 -1.123918 4 8 0 0.000000 0.000000 0.677741 --------------------------------------------------------------------- Rotational constants (GHZ): 285.1002364 38.6192495 34.0120309 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2172450802 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 1.69D-02 NBF= 20 3 7 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 3 7 10 Initial guess from the checkpoint file: "H:\1styearlabs\Molecular Modelling\Ard16_COH2_Optimisation.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 (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1226490. 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) = -114.503199330 A.U. after 7 cycles NFock= 7 Conv=0.24D-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 0.000000000 0.000000000 0.000113432 2 1 0.000000000 0.000066200 0.000034506 3 1 0.000000000 -0.000066200 0.000034506 4 8 0.000000000 0.000000000 -0.000182444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182444 RMS 0.000069101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182444 RMS 0.000079704 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.03D-06 DEPred=-9.42D-06 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 6.1169D-01 3.0446D-02 Trust test= 9.59D-01 RLast= 1.01D-02 DXMaxT set to 3.64D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.36152 R2 -0.01072 0.36152 R3 0.03476 0.03476 0.85127 A1 0.01855 0.01855 -0.04464 0.14597 A2 -0.00928 -0.00928 0.02232 0.00702 0.15649 A3 -0.00928 -0.00928 0.02232 0.00702 -0.00351 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15649 D1 0.00000 0.03565 ITU= 1 1 1 0 Eigenvalues --- 0.03565 0.12893 0.16000 0.35237 0.37224 Eigenvalues --- 0.85972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.31136254D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96797 0.03203 Iteration 1 RMS(Cart)= 0.00013067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.55D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09866 -0.00007 -0.00010 -0.00009 -0.00019 2.09847 R2 2.09866 -0.00007 -0.00010 -0.00009 -0.00019 2.09847 R3 2.28044 -0.00018 -0.00005 -0.00016 -0.00021 2.28023 A1 2.01097 -0.00001 0.00024 -0.00032 -0.00008 2.01089 A2 2.13611 0.00000 -0.00012 0.00016 0.00004 2.13615 A3 2.13611 0.00000 -0.00012 0.00016 0.00004 2.13615 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.000202 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-3.306264D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1106 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1106 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2068 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 115.2203 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.3899 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.3899 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.520923 2 1 0 0.000000 -0.937783 -1.115826 3 1 0 0.000000 0.937783 -1.115826 4 8 0 0.000000 0.000000 0.685833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.110561 0.000000 3 H 1.110561 1.875565 0.000000 4 O 1.206756 2.031111 2.031111 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.529015 2 1 0 0.000000 0.937783 -1.123918 3 1 0 0.000000 -0.937783 -1.123918 4 8 0 0.000000 0.000000 0.677741 --------------------------------------------------------------------- Rotational constants (GHZ): 285.1002364 38.6192495 34.0120309 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.17003 -10.28952 -1.06085 -0.63678 -0.49431 Alpha occ. eigenvalues -- -0.44941 -0.39919 -0.26816 Alpha virt. eigenvalues -- -0.04309 0.10133 0.18193 0.21797 0.50675 Alpha virt. eigenvalues -- 0.61962 0.62366 0.68738 0.80124 0.82921 Alpha virt. eigenvalues -- 0.87937 0.95784 1.05735 1.36816 1.37524 Alpha virt. eigenvalues -- 1.46694 1.66706 1.80070 1.81203 1.98018 Alpha virt. eigenvalues -- 2.01264 2.10152 2.23914 2.52096 2.61751 Alpha virt. eigenvalues -- 2.70314 2.81118 2.92255 3.24800 3.48574 Alpha virt. eigenvalues -- 3.71684 4.24657 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -19.17003 -10.28952 -1.06085 -0.63678 -0.49431 1 1 C 1S 0.00003 0.99277 -0.11681 -0.16440 0.00000 2 2S 0.00055 0.04852 0.22782 0.34693 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.43995 5 2PZ -0.00008 0.00091 0.19029 -0.21801 0.00000 6 3S -0.00254 -0.00747 0.08269 0.31020 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.15163 9 3PZ -0.00193 0.00179 -0.01619 -0.08318 0.00000 10 4XX 0.00000 -0.00988 -0.01961 -0.01214 0.00000 11 4YY 0.00002 -0.00940 -0.02374 0.00596 0.00000 12 4ZZ -0.00084 -0.00848 0.02354 -0.02011 0.00000 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 -0.00304 16 2 H 1S 0.00005 -0.00046 0.02933 0.18279 0.19583 17 2S -0.00019 0.00206 -0.00487 0.07744 0.14390 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00001 0.00015 -0.00469 -0.01243 -0.00493 20 3PZ -0.00004 -0.00015 0.00512 0.00487 0.00687 21 3 H 1S 0.00005 -0.00046 0.02933 0.18279 -0.19583 22 2S -0.00019 0.00206 -0.00487 0.07744 -0.14390 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY -0.00001 -0.00015 0.00469 0.01243 -0.00493 25 3PZ -0.00004 -0.00015 0.00512 0.00487 -0.00687 26 4 O 1S 0.99282 -0.00021 -0.19661 0.08718 0.00000 27 2S 0.02597 0.00020 0.43401 -0.20076 0.00000 28 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PY 0.00000 0.00000 0.00000 0.00000 0.28782 30 2PZ -0.00123 0.00004 -0.16582 -0.10266 0.00000 31 3S 0.01212 -0.00169 0.37877 -0.24584 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.15364 34 3PZ -0.00115 0.00175 -0.04989 -0.06067 0.00000 35 4XX -0.00794 0.00026 -0.00432 -0.00230 0.00000 36 4YY -0.00791 0.00011 -0.00949 0.00031 0.00000 37 4ZZ -0.00741 -0.00043 0.01168 0.01501 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 -0.02240 6 7 8 9 10 (A1)--O (B1)--O (B2)--O (B1)--V (A1)--V Eigenvalues -- -0.44941 -0.39919 -0.26816 -0.04309 0.10133 1 1 C 1S 0.02928 0.00000 0.00000 0.00000 -0.13223 2 2S -0.08568 0.00000 0.00000 0.00000 0.22449 3 2PX 0.00000 0.35969 0.00000 0.49546 0.00000 4 2PY 0.00000 0.00000 -0.14957 0.00000 0.00000 5 2PZ -0.36150 0.00000 0.00000 0.00000 -0.24601 6 3S -0.02534 0.00000 0.00000 0.00000 1.83544 7 3PX 0.00000 0.20602 0.00000 0.57450 0.00000 8 3PY 0.00000 0.00000 0.03429 0.00000 0.00000 9 3PZ -0.07763 0.00000 0.00000 0.00000 -0.61800 10 4XX 0.00660 0.00000 0.00000 0.00000 0.00058 11 4YY 0.01871 0.00000 0.00000 0.00000 -0.02110 12 4ZZ -0.00715 0.00000 0.00000 0.00000 -0.01494 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.02862 0.00000 -0.03006 0.00000 15 4YZ 0.00000 0.00000 0.05142 0.00000 0.00000 16 2 H 1S 0.08123 0.00000 -0.18360 0.00000 -0.09251 17 2S 0.08328 0.00000 -0.28770 0.00000 -1.34387 18 3PX 0.00000 0.00638 0.00000 0.01836 0.00000 19 3PY -0.00367 0.00000 0.00245 0.00000 -0.00941 20 3PZ -0.00292 0.00000 -0.00155 0.00000 0.00091 21 3 H 1S 0.08123 0.00000 0.18360 0.00000 -0.09251 22 2S 0.08328 0.00000 0.28770 0.00000 -1.34387 23 3PX 0.00000 0.00638 0.00000 0.01836 0.00000 24 3PY 0.00367 0.00000 0.00245 0.00000 0.00941 25 3PZ -0.00292 0.00000 0.00155 0.00000 0.00091 26 4 O 1S -0.08625 0.00000 0.00000 0.00000 0.00589 27 2S 0.17170 0.00000 0.00000 0.00000 -0.01992 28 2PX 0.00000 0.50902 0.00000 -0.44169 0.00000 29 2PY 0.00000 0.00000 0.58415 0.00000 0.00000 30 2PZ 0.52235 0.00000 0.00000 0.00000 0.08186 31 3S 0.40468 0.00000 0.00000 0.00000 0.00679 32 3PX 0.00000 0.31461 0.00000 -0.46180 0.00000 33 3PY 0.00000 0.00000 0.41744 0.00000 0.00000 34 3PZ 0.25994 0.00000 0.00000 0.00000 0.08222 35 4XX -0.00098 0.00000 0.00000 0.00000 0.00438 36 4YY -0.00323 0.00000 0.00000 0.00000 -0.00796 37 4ZZ -0.03715 0.00000 0.00000 0.00000 0.00337 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 -0.03329 0.00000 0.00104 0.00000 40 4YZ 0.00000 0.00000 -0.01856 0.00000 0.00000 11 12 13 14 15 (B2)--V (A1)--V (B1)--V (B2)--V (A1)--V Eigenvalues -- 0.18193 0.21797 0.50675 0.61962 0.62366 1 1 C 1S 0.00000 0.04880 0.00000 0.00000 -0.07908 2 2S 0.00000 -0.00818 0.00000 0.00000 -0.44878 3 2PX 0.00000 0.00000 -1.02661 0.00000 0.00000 4 2PY -0.53738 0.00000 0.00000 -0.73275 0.00000 5 2PZ 0.00000 -0.12426 0.00000 0.00000 0.61558 6 3S 0.00000 -1.58903 0.00000 0.00000 1.53559 7 3PX 0.00000 0.00000 1.16958 0.00000 0.00000 8 3PY -1.32122 0.00000 0.00000 2.28801 0.00000 9 3PZ 0.00000 -1.96594 0.00000 0.00000 -1.03442 10 4XX 0.00000 -0.01045 0.00000 0.00000 0.09403 11 4YY 0.00000 -0.02158 0.00000 0.00000 -0.16492 12 4ZZ 0.00000 0.01455 0.00000 0.00000 -0.12377 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01926 0.00000 0.00000 15 4YZ -0.00163 0.00000 0.00000 0.02807 0.00000 16 2 H 1S 0.01671 0.01173 0.00000 -0.30661 -0.56022 17 2S 1.54640 -0.20153 0.00000 -0.97002 -0.24087 18 3PX 0.00000 0.00000 -0.00390 0.00000 0.00000 19 3PY 0.00459 -0.01125 0.00000 0.05563 -0.01132 20 3PZ -0.01045 -0.01455 0.00000 0.00540 -0.01571 21 3 H 1S -0.01671 0.01173 0.00000 0.30661 -0.56022 22 2S -1.54640 -0.20153 0.00000 0.97002 -0.24087 23 3PX 0.00000 0.00000 -0.00390 0.00000 0.00000 24 3PY 0.00459 0.01125 0.00000 0.05563 0.01132 25 3PZ 0.01045 -0.01455 0.00000 -0.00540 -0.01571 26 4 O 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0.00000 0.00000 30 2PZ 0.01729 0.00000 0.00000 0.00481 -0.00119 31 3S -0.06176 0.00000 0.00000 -0.02209 -0.00086 32 3PX 0.00000 0.07054 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.04093 0.00000 0.00000 34 3PZ 0.03012 0.00000 0.00000 0.00125 -0.00296 35 4XX -0.00063 0.00000 0.00000 0.00033 0.00003 36 4YY -0.00036 0.00000 0.00000 0.00037 0.00001 37 4ZZ 0.00525 0.00000 0.00000 0.00122 -0.00028 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00237 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00139 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00208 12 4ZZ -0.00049 0.00216 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00164 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00531 16 2 H 1S 0.00133 -0.00146 0.00000 0.00000 0.00517 17 2S 0.00170 -0.00168 0.00000 0.00000 0.00196 18 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 19 3PY 0.00001 -0.00008 0.00000 0.00000 0.00008 20 3PZ -0.00009 0.00000 0.00000 0.00000 0.00001 21 3 H 1S 0.00133 -0.00146 0.00000 0.00000 0.00517 22 2S 0.00170 -0.00168 0.00000 0.00000 0.00196 23 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 24 3PY 0.00001 -0.00008 0.00000 0.00000 0.00008 25 3PZ -0.00009 0.00000 0.00000 0.00000 0.00001 26 4 O 1S 0.00001 -0.00083 0.00000 0.00000 0.00000 27 2S -0.00091 0.00927 0.00000 0.00000 0.00000 28 2PX 0.00000 0.00000 0.00000 0.00523 0.00000 29 2PY 0.00000 0.00000 0.00000 0.00000 0.01048 30 2PZ -0.00197 0.00419 0.00000 0.00000 0.00000 31 3S -0.00140 0.00917 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00456 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.01064 34 3PZ -0.00492 0.00164 0.00000 0.00000 0.00000 35 4XX 0.00001 -0.00002 0.00000 0.00000 0.00000 36 4YY 0.00004 -0.00009 0.00000 0.00000 0.00000 37 4ZZ -0.00038 0.00025 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 0.00075 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 16 17 18 19 20 16 2 H 1S 0.22586 17 2S 0.13400 0.23288 18 3PX 0.00000 0.00000 0.00008 19 3PY 0.00000 0.00000 0.00000 0.00044 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 21 3 H 1S -0.00076 -0.01526 0.00000 0.00003 0.00000 22 2S -0.01526 -0.06574 0.00000 -0.00003 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00003 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PY -0.00025 -0.00731 0.00000 0.00000 0.00000 30 2PZ -0.00018 -0.00403 0.00000 0.00000 0.00002 31 3S -0.00009 0.00551 0.00000 0.00001 -0.00004 32 3PX 0.00000 0.00000 0.00009 0.00000 0.00000 33 3PY -0.00565 -0.02903 0.00000 0.00000 0.00005 34 3PZ -0.00200 -0.00979 0.00000 0.00000 0.00024 35 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 36 4YY -0.00001 -0.00004 0.00000 0.00000 0.00000 37 4ZZ 0.00000 -0.00056 0.00000 0.00000 0.00001 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 0.00003 -0.00021 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.22586 22 2S 0.13400 0.23288 23 3PX 0.00000 0.00000 0.00008 24 3PY 0.00000 0.00000 0.00000 0.00044 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 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 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PY -0.00025 -0.00731 0.00000 0.00000 0.00000 30 2PZ -0.00018 -0.00403 0.00000 0.00000 0.00002 31 3S -0.00009 0.00551 0.00000 0.00001 -0.00004 32 3PX 0.00000 0.00000 0.00009 0.00000 0.00000 33 3PY -0.00565 -0.02903 0.00000 0.00000 0.00005 34 3PZ -0.00200 -0.00979 0.00000 0.00000 0.00024 35 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 36 4YY -0.00001 -0.00004 0.00000 0.00000 0.00000 37 4ZZ 0.00000 -0.00056 0.00000 0.00000 0.00001 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 0.00003 -0.00021 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 O 1S 2.07879 27 2S -0.04293 0.51764 28 2PX 0.00000 0.00000 0.51820 29 2PY 0.00000 0.00000 0.00000 0.84813 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.62176 31 3S -0.03974 0.43305 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.16063 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.28894 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.15074 35 4XX -0.00048 -0.00195 0.00000 0.00000 0.00000 36 4YY -0.00038 -0.00540 0.00000 0.00000 0.00000 37 4ZZ -0.00034 -0.00494 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3S 0.73564 32 3PX 0.00000 0.19795 33 3PY 0.00000 0.00000 0.39572 34 3PZ 0.00000 0.00000 0.00000 0.14749 35 4XX -0.00218 0.00000 0.00000 0.00000 0.00018 36 4YY -0.00709 0.00000 0.00000 0.00000 0.00007 37 4ZZ -0.02011 0.00000 0.00000 0.00000 0.00001 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 0.00033 37 4ZZ 0.00005 0.00359 38 4XY 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00222 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00169 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.73933 3 2PX 0.44870 4 2PY 0.75294 5 2PZ 0.74655 6 3S 0.49810 7 3PX 0.27621 8 3PY 0.24545 9 3PZ 0.09896 10 4XX -0.02728 11 4YY -0.01105 12 4ZZ 0.01031 13 4XY 0.00000 14 4XZ 0.01208 15 4YZ 0.04156 16 2 H 1S 0.53840 17 2S 0.36871 18 3PX 0.00130 19 3PY 0.00667 20 3PZ 0.00328 21 3 H 1S 0.53840 22 2S 0.36871 23 3PX 0.00130 24 3PY 0.00667 25 3PZ 0.00328 26 4 O 1S 1.99275 27 2S 0.92129 28 2PX 0.75051 29 2PY 1.15960 30 2PZ 0.94452 31 3S 0.99493 32 3PX 0.49837 33 3PY 0.66991 34 3PZ 0.40478 35 4XX -0.00518 36 4YY -0.01331 37 4ZZ 0.00273 38 4XY 0.00000 39 4XZ 0.01153 40 4YZ 0.00711 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.578394 0.341703 0.341703 0.561938 2 H 0.341703 0.727473 -0.097011 -0.053800 3 H 0.341703 -0.097011 0.727473 -0.053800 4 O 0.561938 -0.053800 -0.053800 7.885194 Mulliken charges: 1 1 C 0.176263 2 H 0.081635 3 H 0.081635 4 O -0.339532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.339532 4 O -0.339532 Electronic spatial extent (au): = 60.3198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1828 Tot= 2.1828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3937 YY= -11.4987 ZZ= -11.9415 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2176 YY= 0.1126 ZZ= -0.3302 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2793 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9208 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0502 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.1639 YYYY= -18.0697 ZZZZ= -44.5740 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7611 XXZZ= -8.9287 YYZZ= -10.1682 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.121724508019D+01 E-N=-3.308431421675D+02 KE= 1.134840413907D+02 Symmetry A1 KE= 1.031412706434D+02 Symmetry A2 KE= 3.478875752619D-35 Symmetry B1 KE= 3.634080286557D+00 Symmetry B2 KE= 6.708690460743D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.170029 29.030819 2 (A1)--O -10.289521 15.882560 3 (A1)--O -1.060850 2.716233 4 (A1)--O -0.636779 1.596152 5 (B2)--O -0.494306 1.240387 6 (A1)--O -0.449406 2.344871 7 (B1)--O -0.399195 1.817040 8 (B2)--O -0.268157 2.113958 9 (B1)--V -0.043088 1.865109 10 (A1)--V 0.101331 1.047982 11 (B2)--V 0.181927 1.206691 12 (A1)--V 0.217970 1.302027 13 (B1)--V 0.506749 2.000642 14 (B2)--V 0.619618 1.877619 15 (A1)--V 0.623664 1.996961 16 (A1)--V 0.687378 3.030135 17 (B2)--V 0.801242 2.449681 18 (A1)--V 0.829210 2.754021 19 (A1)--V 0.879373 2.276853 20 (B1)--V 0.957840 3.503752 21 (B2)--V 1.057351 3.108088 22 (A2)--V 1.368164 2.427140 23 (A1)--V 1.375237 2.578320 24 (B1)--V 1.466935 2.668389 25 (A1)--V 1.667063 2.753471 26 (B2)--V 1.800702 3.173768 27 (A2)--V 1.812032 2.810399 28 (A1)--V 1.980183 3.308635 29 (B2)--V 2.012642 2.918328 30 (A1)--V 2.101519 3.661177 31 (B1)--V 2.239141 3.199129 32 (A2)--V 2.520959 3.525072 33 (B1)--V 2.617511 3.805704 34 (B2)--V 2.703142 3.952360 35 (A1)--V 2.811181 4.342082 36 (A1)--V 2.922546 4.981473 37 (A1)--V 3.247997 5.171991 38 (B2)--V 3.485740 5.096683 39 (A1)--V 3.716836 10.115081 40 (A1)--V 4.246573 9.638396 Total kinetic energy from orbitals= 1.134840413907D+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 -10.18138 2 C 1 S Val( 2S) 1.05300 -0.28387 3 C 1 S Ryd( 3S) 0.00679 1.01651 4 C 1 S Ryd( 4S) 0.00005 3.76809 5 C 1 px Val( 2p) 0.70745 -0.14680 6 C 1 px Ryd( 3p) 0.00132 0.49812 7 C 1 py Val( 2p) 1.14775 -0.07595 8 C 1 py Ryd( 3p) 0.00021 0.66072 9 C 1 pz Val( 2p) 0.84499 -0.01580 10 C 1 pz Ryd( 3p) 0.01190 0.53198 11 C 1 dxy Ryd( 3d) 0.00000 1.82172 12 C 1 dxz Ryd( 3d) 0.00109 2.24877 13 C 1 dyz Ryd( 3d) 0.00310 2.81765 14 C 1 dx2y2 Ryd( 3d) 0.00042 2.25084 15 C 1 dz2 Ryd( 3d) 0.00096 2.47562 16 H 2 S Val( 1S) 0.85957 0.00231 17 H 2 S Ryd( 2S) 0.00319 0.61021 18 H 2 px Ryd( 2p) 0.00004 2.16358 19 H 2 py Ryd( 2p) 0.00049 2.74487 20 H 2 pz Ryd( 2p) 0.00014 2.55647 21 H 3 S Val( 1S) 0.85957 0.00231 22 H 3 S Ryd( 2S) 0.00319 0.61021 23 H 3 px Ryd( 2p) 0.00004 2.16358 24 H 3 py Ryd( 2p) 0.00049 2.74487 25 H 3 pz Ryd( 2p) 0.00014 2.55647 26 O 4 S Cor( 1S) 1.99983 -18.91826 27 O 4 S Val( 2S) 1.71667 -0.91947 28 O 4 S Ryd( 3S) 0.00191 1.46587 29 O 4 S Ryd( 4S) 0.00000 3.46515 30 O 4 px Val( 2p) 1.28542 -0.26097 31 O 4 px Ryd( 3p) 0.00013 0.95618 32 O 4 py Val( 2p) 1.88141 -0.27888 33 O 4 py Ryd( 3p) 0.00418 1.07517 34 O 4 pz Val( 2p) 1.58832 -0.32194 35 O 4 pz Ryd( 3p) 0.00043 1.11571 36 O 4 dxy Ryd( 3d) 0.00000 1.77871 37 O 4 dxz Ryd( 3d) 0.00452 1.82414 38 O 4 dyz Ryd( 3d) 0.00425 1.94927 39 O 4 dx2y2 Ryd( 3d) 0.00004 1.78412 40 O 4 dz2 Ryd( 3d) 0.00729 2.49251 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.22125 1.99972 3.75319 0.02584 5.77875 H 2 0.13657 0.00000 0.85957 0.00386 0.86343 H 3 0.13657 0.00000 0.85957 0.00386 0.86343 O 4 -0.49439 1.99983 6.47182 0.02274 8.49439 ======================================================================= * Total * 0.00000 3.99955 11.94415 0.05630 16.00000 Natural Population -------------------------------------------------------- Core 3.99955 ( 99.9886% of 4) Valence 11.94415 ( 99.5346% of 12) Natural Minimal Basis 15.94370 ( 99.6481% of 16) Natural Rydberg Basis 0.05630 ( 0.3519% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 2.70)3S( 0.01)3p( 0.01)3d( 0.01) H 2 1S( 0.86) H 3 1S( 0.86) O 4 [core]2S( 1.72)2p( 4.76)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.35058 0.64942 2 5 0 1 2 1 0.06 2(2) 1.90 15.35058 0.64942 2 5 0 1 2 1 0.06 3(1) 1.80 15.86379 0.13621 2 4 0 2 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99954 ( 99.989% of 4) Valence Lewis 11.86425 ( 98.869% of 12) ================== ============================ Total Lewis 15.86379 ( 99.149% of 16) ----------------------------------------------------- Valence non-Lewis 0.11325 ( 0.708% of 16) Rydberg non-Lewis 0.02296 ( 0.144% of 16) ================== ============================ Total non-Lewis 0.13621 ( 0.851% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99535) BD ( 1) C 1 - H 2 ( 58.56%) 0.7653* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 0.0000 0.0000 0.7067 -0.0096 -0.3993 0.0015 0.0000 0.0000 -0.0215 -0.0128 -0.0042 ( 41.44%) 0.6437* H 2 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 0.0000 -0.0210 0.0118 2. (1.99535) BD ( 1) C 1 - H 3 ( 58.56%) 0.7653* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 0.0000 0.0000 -0.7067 0.0096 -0.3993 0.0015 0.0000 0.0000 0.0215 -0.0128 -0.0042 ( 41.44%) 0.6437* H 3 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 0.0000 0.0210 0.0118 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 0.9983 -0.0431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0392 0.0000 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 0.9982 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0592 0.0000 0.0000 0.0000 4. (1.99987) BD ( 2) C 1 - O 4 ( 33.67%) 0.5803* C 1 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) 0.0001 0.5626 -0.0711 -0.0045 0.0000 0.0000 0.0000 0.0000 0.8178 0.0904 0.0000 0.0000 0.0000 0.0048 0.0362 ( 66.33%) 0.8144* O 4 s( 40.86%)p 1.44( 58.68%)d 0.01( 0.46%) 0.0000 0.6385 -0.0307 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7659 0.0138 0.0000 0.0000 0.0000 0.0035 0.0677 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 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98778) LP ( 1) O 4 s( 59.18%)p 0.69( 40.76%)d 0.00( 0.06%) -0.0003 0.7691 0.0170 0.0001 0.0000 0.0000 0.0000 0.0000 0.6384 0.0011 0.0000 0.0000 0.0000 0.0026 -0.0234 8. (1.88599) LP ( 2) O 4 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0135 0.0000 0.0000 0.0000 0.0000 -0.0474 0.0000 0.0000 9. (0.00907) RY*( 1) C 1 s( 28.44%)p 2.51( 71.35%)d 0.01( 0.21%) 0.0000 0.0532 0.5277 -0.0563 0.0000 0.0000 0.0000 0.0000 0.0997 -0.8388 0.0000 0.0000 0.0000 -0.0031 0.0453 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 0.0000 0.0000 0.0305 0.0009 0.0000 0.0000 0.0000 0.0000 0.9995 0.0000 0.0000 11. (0.00001) RY*( 3) C 1 s( 71.41%)p 0.40( 28.59%)d 0.00( 0.00%) 12. (0.00002) RY*( 4) C 1 s( 5.41%)p 0.06( 0.35%)d17.43( 94.24%) 13. (0.00000) RY*( 5) C 1 s( 94.49%)p 0.00( 0.09%)d 0.06( 5.42%) 14. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 16. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY*( 9) C 1 s( 0.02%)p 1.27( 0.02%)d99.99( 99.96%) 18. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00335) RY*( 1) H 2 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 0.0000 0.0938 0.0364 20. (0.00004) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 21. (0.00003) RY*( 3) H 2 s( 0.93%)p99.99( 99.07%) 22. (0.00003) RY*( 4) H 2 s( 0.15%)p99.99( 99.85%) 23. (0.00335) RY*( 1) H 3 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 0.0000 -0.0938 0.0364 24. (0.00004) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 25. (0.00003) RY*( 3) H 3 s( 0.93%)p99.99( 99.07%) 26. (0.00003) RY*( 4) H 3 s( 0.15%)p99.99( 99.85%) 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 0.0000 0.0000 -0.0164 0.9980 0.0000 0.0000 0.0000 0.0000 -0.0608 0.0000 0.0000 28. (0.00037) RY*( 2) O 4 s( 20.72%)p 2.32( 47.97%)d 1.51( 31.31%) 0.0000 0.0241 0.4527 -0.0410 0.0000 0.0000 0.0000 0.0000 -0.0595 -0.6900 0.0000 0.0000 0.0000 -0.1112 -0.5484 29. (0.00000) RY*( 3) O 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 4) O 4 s( 69.80%)p 0.43( 30.20%)d 0.00( 0.00%) 31. (0.00000) RY*( 5) O 4 s( 99.87%)p 0.00( 0.08%)d 0.00( 0.05%) 32. (0.00000) RY*( 6) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*( 7) O 4 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 34. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 35. (0.00000) RY*( 9) O 4 s( 0.53%)p 2.32( 1.23%)d99.99( 98.24%) 36. (0.00001) RY*(10) O 4 s( 9.04%)p 2.33( 21.08%)d 7.73( 69.88%) 37. (0.05662) BD*( 1) C 1 - H 2 ( 41.44%) 0.6437* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5831 -0.0195 -0.0011 0.0000 0.0000 -0.7067 0.0096 0.3993 -0.0015 0.0000 0.0000 0.0215 0.0128 0.0042 ( 58.56%) -0.7653* H 2 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 0.0000 0.0210 -0.0118 38. (0.05662) 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 0.0000 0.0000 0.7067 -0.0096 0.3993 -0.0015 0.0000 0.0000 -0.0215 0.0128 0.0042 ( 58.56%) -0.7653* H 3 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 0.0000 -0.0210 -0.0118 39. (0.00000) BD*( 1) C 1 - O 4 ( 64.51%) 0.8032* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) ( 35.49%) -0.5958* O 4 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 40. (0.00000) BD*( 2) C 1 - O 4 ( 66.33%) 0.8144* C 1 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) ( 33.67%) -0.5803* O 4 s( 40.86%)p 1.44( 58.68%)d 0.01( 0.46%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 122.4 90.0 119.7 90.0 2.7 -- -- -- 2. BD ( 1) C 1 - H 3 122.4 270.0 119.7 270.0 2.7 -- -- -- 3. BD ( 1) C 1 - O 4 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 7. LP ( 1) O 4 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 2) O 4 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 27. RY*( 1) O 4 1.79 1.66 0.049 2. BD ( 1) C 1 - H 3 / 27. RY*( 1) O 4 1.79 1.66 0.049 4. BD ( 2) C 1 - O 4 / 9. RY*( 1) C 1 1.00 1.73 0.037 5. CR ( 1) C 1 / 28. RY*( 2) O 4 0.69 11.55 0.080 6. CR ( 1) O 4 / 9. RY*( 1) C 1 4.51 19.56 0.266 7. LP ( 1) O 4 / 9. RY*( 1) C 1 9.81 1.36 0.103 7. LP ( 1) O 4 / 37. BD*( 1) C 1 - H 2 0.82 1.12 0.027 7. LP ( 1) O 4 / 38. BD*( 1) C 1 - H 3 0.82 1.12 0.027 8. LP ( 2) O 4 / 10. RY*( 2) C 1 2.01 3.09 0.072 8. LP ( 2) O 4 / 34. RY*( 8) O 4 0.70 2.21 0.036 8. LP ( 2) O 4 / 37. BD*( 1) C 1 - H 2 20.64 0.68 0.107 8. LP ( 2) O 4 / 38. BD*( 1) C 1 - H 3 20.64 0.68 0.107 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O) 1. BD ( 1) C 1 - H 2 1.99535 -0.56520 27(v) 2. BD ( 1) C 1 - H 3 1.99535 -0.56520 27(v) 3. BD ( 1) C 1 - O 4 1.99992 -0.39909 4. BD ( 2) C 1 - O 4 1.99987 -1.08672 9(g) 5. CR ( 1) C 1 1.99972 -10.18130 28(v) 6. CR ( 1) O 4 1.99983 -18.91920 9(v) 7. LP ( 1) O 4 1.98778 -0.71580 9(v),37(v),38(v) 8. LP ( 2) O 4 1.88599 -0.28110 37(v),38(v),10(v),34(g) 9. RY*( 1) C 1 0.00907 0.64244 10. RY*( 2) C 1 0.00273 2.81167 11. RY*( 3) C 1 0.00001 0.95040 12. RY*( 4) C 1 0.00002 2.62091 13. RY*( 5) C 1 0.00000 3.52974 14. RY*( 6) C 1 0.00000 1.82172 15. RY*( 7) C 1 0.00000 2.24379 16. RY*( 8) C 1 0.00000 0.50526 17. RY*( 9) C 1 0.00000 2.24730 18. RY*( 10) C 1 0.00000 0.66123 19. RY*( 1) H 2 0.00335 0.61284 20. RY*( 2) H 2 0.00004 2.16358 21. RY*( 3) H 2 0.00003 2.73790 22. RY*( 4) H 2 0.00003 2.54987 23. RY*( 1) H 3 0.00335 0.61284 24. RY*( 2) H 3 0.00004 2.16358 25. RY*( 3) H 3 0.00003 2.73790 26. RY*( 4) H 3 0.00003 2.54987 27. RY*( 1) O 4 0.00385 1.09929 28. RY*( 2) O 4 0.00037 1.37246 29. RY*( 3) O 4 0.00000 0.95529 30. RY*( 4) O 4 0.00000 1.11071 31. RY*( 5) O 4 0.00000 3.43454 32. RY*( 6) O 4 0.00000 1.77871 33. RY*( 7) O 4 0.00000 1.82595 34. RY*( 8) O 4 0.00000 1.92738 35. RY*( 9) O 4 0.00000 1.77882 36. RY*( 10) O 4 0.00001 2.62027 37. BD*( 1) C 1 - H 2 0.05662 0.40102 38. BD*( 1) C 1 - H 3 0.05662 0.40102 39. BD*( 1) C 1 - O 4 0.00000 -0.01175 40. BD*( 2) C 1 - O 4 0.00000 0.60549 ------------------------------- Total Lewis 15.86379 ( 99.1487%) Valence non-Lewis 0.11325 ( 0.7078%) Rydberg non-Lewis 0.02296 ( 0.1435%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-138|FOpt|RB3LYP|6-31G(d,p)|C1H2O1|ARD16|10- Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||Title Card Required||0,1|C,0.,0.,-0.520923 3201|H,0.,-0.93778275,-1.1158257586|H,0.,0.93778275,-1.1158257586|O,0. ,0.,0.6858328173||Version=EM64W-G09RevD.01|State=1-A1|HF=-114.5031993| RMSD=2.379e-009|RMSF=6.910e-005|Dipole=0.,0.,-0.8587981|Quadrupole=0.1 61796,0.0836984,-0.2454944,0.,0.,0.|PG=C02V [C2(C1O1),SGV(H2)]||@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 10 10:11:52 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:\1styearlabs\Molecular Modelling\Ard16_COH2_Optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,-0.5209233201 H,0,0.,-0.93778275,-1.1158257586 H,0,0.,0.93778275,-1.1158257586 O,0,0.,0.,0.6858328173 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1106 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1106 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.2068 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.2203 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.3899 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.3899 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.520923 2 1 0 0.000000 -0.937783 -1.115826 3 1 0 0.000000 0.937783 -1.115826 4 8 0 0.000000 0.000000 0.685833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.110561 0.000000 3 H 1.110561 1.875565 0.000000 4 O 1.206756 2.031111 2.031111 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.529015 2 1 0 0.000000 0.937783 -1.123918 3 1 0 0.000000 -0.937783 -1.123918 4 8 0 0.000000 0.000000 0.677741 --------------------------------------------------------------------- Rotational constants (GHZ): 285.1002364 38.6192495 34.0120309 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2172450802 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 1.69D-02 NBF= 20 3 7 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 3 7 10 Initial guess from the checkpoint file: "H:\1styearlabs\Molecular Modelling\Ard16_COH2_Optimisation.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 (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1226490. 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) = -114.503199330 A.U. after 1 cycles NFock= 1 Conv=0.10D-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=1201050. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.13D-15 8.33D-09 XBig12= 1.72D+01 3.17D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.13D-15 8.33D-09 XBig12= 4.73D+00 8.09D-01. 12 vectors produced by pass 2 Test12= 2.13D-15 8.33D-09 XBig12= 2.18D-02 5.22D-02. 12 vectors produced by pass 3 Test12= 2.13D-15 8.33D-09 XBig12= 3.55D-05 1.71D-03. 12 vectors produced by pass 4 Test12= 2.13D-15 8.33D-09 XBig12= 3.10D-08 5.85D-05. 6 vectors produced by pass 5 Test12= 2.13D-15 8.33D-09 XBig12= 6.75D-11 3.33D-06. 1 vectors produced by pass 6 Test12= 2.13D-15 8.33D-09 XBig12= 6.92D-14 1.00D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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 (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.17003 -10.28952 -1.06085 -0.63678 -0.49431 Alpha occ. eigenvalues -- -0.44941 -0.39919 -0.26816 Alpha virt. eigenvalues -- -0.04309 0.10133 0.18193 0.21797 0.50675 Alpha virt. eigenvalues -- 0.61962 0.62366 0.68738 0.80124 0.82921 Alpha virt. eigenvalues -- 0.87937 0.95784 1.05735 1.36816 1.37524 Alpha virt. eigenvalues -- 1.46694 1.66706 1.80070 1.81203 1.98018 Alpha virt. eigenvalues -- 2.01264 2.10152 2.23914 2.52096 2.61751 Alpha virt. eigenvalues -- 2.70314 2.81118 2.92255 3.24800 3.48574 Alpha virt. eigenvalues -- 3.71684 4.24657 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -19.17003 -10.28952 -1.06085 -0.63678 -0.49431 1 1 C 1S 0.00003 0.99277 -0.11681 -0.16440 0.00000 2 2S 0.00055 0.04852 0.22782 0.34693 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.43995 5 2PZ -0.00008 0.00091 0.19029 -0.21801 0.00000 6 3S -0.00254 -0.00747 0.08269 0.31020 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.15163 9 3PZ -0.00193 0.00179 -0.01619 -0.08318 0.00000 10 4XX 0.00000 -0.00988 -0.01961 -0.01214 0.00000 11 4YY 0.00002 -0.00940 -0.02374 0.00596 0.00000 12 4ZZ -0.00084 -0.00848 0.02354 -0.02011 0.00000 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 -0.00304 16 2 H 1S 0.00005 -0.00046 0.02933 0.18279 0.19583 17 2S -0.00019 0.00206 -0.00487 0.07744 0.14390 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00001 0.00015 -0.00469 -0.01243 -0.00493 20 3PZ -0.00004 -0.00015 0.00512 0.00487 0.00687 21 3 H 1S 0.00005 -0.00046 0.02933 0.18279 -0.19583 22 2S -0.00019 0.00206 -0.00487 0.07744 -0.14390 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY -0.00001 -0.00015 0.00469 0.01243 -0.00493 25 3PZ -0.00004 -0.00015 0.00512 0.00487 -0.00687 26 4 O 1S 0.99282 -0.00021 -0.19661 0.08718 0.00000 27 2S 0.02597 0.00020 0.43401 -0.20076 0.00000 28 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PY 0.00000 0.00000 0.00000 0.00000 0.28782 30 2PZ -0.00123 0.00004 -0.16582 -0.10266 0.00000 31 3S 0.01212 -0.00169 0.37877 -0.24584 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.15364 34 3PZ -0.00115 0.00175 -0.04989 -0.06067 0.00000 35 4XX -0.00794 0.00026 -0.00432 -0.00230 0.00000 36 4YY -0.00791 0.00011 -0.00949 0.00031 0.00000 37 4ZZ -0.00741 -0.00043 0.01168 0.01501 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 -0.02240 6 7 8 9 10 (A1)--O (B1)--O (B2)--O (B1)--V (A1)--V Eigenvalues -- -0.44941 -0.39919 -0.26816 -0.04309 0.10133 1 1 C 1S 0.02928 0.00000 0.00000 0.00000 -0.13223 2 2S -0.08568 0.00000 0.00000 0.00000 0.22449 3 2PX 0.00000 0.35969 0.00000 0.49546 0.00000 4 2PY 0.00000 0.00000 -0.14957 0.00000 0.00000 5 2PZ -0.36150 0.00000 0.00000 0.00000 -0.24601 6 3S -0.02534 0.00000 0.00000 0.00000 1.83544 7 3PX 0.00000 0.20602 0.00000 0.57450 0.00000 8 3PY 0.00000 0.00000 0.03429 0.00000 0.00000 9 3PZ -0.07763 0.00000 0.00000 0.00000 -0.61800 10 4XX 0.00660 0.00000 0.00000 0.00000 0.00058 11 4YY 0.01871 0.00000 0.00000 0.00000 -0.02110 12 4ZZ -0.00715 0.00000 0.00000 0.00000 -0.01494 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.02862 0.00000 -0.03006 0.00000 15 4YZ 0.00000 0.00000 0.05142 0.00000 0.00000 16 2 H 1S 0.08123 0.00000 -0.18360 0.00000 -0.09251 17 2S 0.08328 0.00000 -0.28770 0.00000 -1.34387 18 3PX 0.00000 0.00638 0.00000 0.01836 0.00000 19 3PY -0.00367 0.00000 0.00245 0.00000 -0.00941 20 3PZ -0.00292 0.00000 -0.00155 0.00000 0.00091 21 3 H 1S 0.08123 0.00000 0.18360 0.00000 -0.09251 22 2S 0.08328 0.00000 0.28770 0.00000 -1.34387 23 3PX 0.00000 0.00638 0.00000 0.01836 0.00000 24 3PY 0.00367 0.00000 0.00245 0.00000 0.00941 25 3PZ -0.00292 0.00000 0.00155 0.00000 0.00091 26 4 O 1S -0.08625 0.00000 0.00000 0.00000 0.00589 27 2S 0.17170 0.00000 0.00000 0.00000 -0.01992 28 2PX 0.00000 0.50902 0.00000 -0.44169 0.00000 29 2PY 0.00000 0.00000 0.58415 0.00000 0.00000 30 2PZ 0.52235 0.00000 0.00000 0.00000 0.08186 31 3S 0.40468 0.00000 0.00000 0.00000 0.00679 32 3PX 0.00000 0.31461 0.00000 -0.46180 0.00000 33 3PY 0.00000 0.00000 0.41744 0.00000 0.00000 34 3PZ 0.25994 0.00000 0.00000 0.00000 0.08222 35 4XX -0.00098 0.00000 0.00000 0.00000 0.00438 36 4YY -0.00323 0.00000 0.00000 0.00000 -0.00796 37 4ZZ -0.03715 0.00000 0.00000 0.00000 0.00337 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 -0.03329 0.00000 0.00104 0.00000 40 4YZ 0.00000 0.00000 -0.01856 0.00000 0.00000 11 12 13 14 15 (B2)--V (A1)--V (B1)--V (B2)--V (A1)--V Eigenvalues -- 0.18193 0.21797 0.50675 0.61962 0.62366 1 1 C 1S 0.00000 0.04880 0.00000 0.00000 -0.07908 2 2S 0.00000 -0.00818 0.00000 0.00000 -0.44878 3 2PX 0.00000 0.00000 -1.02661 0.00000 0.00000 4 2PY -0.53738 0.00000 0.00000 -0.73275 0.00000 5 2PZ 0.00000 -0.12426 0.00000 0.00000 0.61558 6 3S 0.00000 -1.58903 0.00000 0.00000 1.53559 7 3PX 0.00000 0.00000 1.16958 0.00000 0.00000 8 3PY -1.32122 0.00000 0.00000 2.28801 0.00000 9 3PZ 0.00000 -1.96594 0.00000 0.00000 -1.03442 10 4XX 0.00000 -0.01045 0.00000 0.00000 0.09403 11 4YY 0.00000 -0.02158 0.00000 0.00000 -0.16492 12 4ZZ 0.00000 0.01455 0.00000 0.00000 -0.12377 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01926 0.00000 0.00000 15 4YZ -0.00163 0.00000 0.00000 0.02807 0.00000 16 2 H 1S 0.01671 0.01173 0.00000 -0.30661 -0.56022 17 2S 1.54640 -0.20153 0.00000 -0.97002 -0.24087 18 3PX 0.00000 0.00000 -0.00390 0.00000 0.00000 19 3PY 0.00459 -0.01125 0.00000 0.05563 -0.01132 20 3PZ -0.01045 -0.01455 0.00000 0.00540 -0.01571 21 3 H 1S -0.01671 0.01173 0.00000 0.30661 -0.56022 22 2S -1.54640 -0.20153 0.00000 0.97002 -0.24087 23 3PX 0.00000 0.00000 -0.00390 0.00000 0.00000 24 3PY 0.00459 0.01125 0.00000 0.05563 0.01132 25 3PZ 0.01045 -0.01455 0.00000 -0.00540 -0.01571 26 4 O 1S 0.00000 -0.11181 0.00000 0.00000 0.02840 27 2S 0.00000 0.09007 0.00000 0.00000 -0.29779 28 2PX 0.00000 0.00000 -0.03968 0.00000 0.00000 29 2PY 0.17994 0.00000 0.00000 -0.36166 0.00000 30 2PZ 0.00000 -0.19300 0.00000 0.00000 0.16113 31 3S 0.00000 2.17164 0.00000 0.00000 0.37877 32 3PX 0.00000 0.00000 -0.12241 0.00000 0.00000 33 3PY 0.37586 0.00000 0.00000 -0.20762 0.00000 34 3PZ 0.00000 -0.89039 0.00000 0.00000 0.21867 35 4XX 0.00000 -0.07389 0.00000 0.00000 -0.05845 36 4YY 0.00000 -0.07679 0.00000 0.00000 -0.09901 37 4ZZ 0.00000 -0.00327 0.00000 0.00000 0.00462 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.07300 0.00000 0.00000 40 4YZ 0.00989 0.00000 0.00000 0.02622 0.00000 16 17 18 19 20 (A1)--V (B2)--V (A1)--V (A1)--V (B1)--V Eigenvalues -- 0.68738 0.80124 0.82921 0.87937 0.95784 1 1 C 1S -0.02935 0.00000 0.06335 -0.00320 0.00000 2 2S 0.82917 0.00000 -0.50130 -1.44678 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.06711 4 2PY 0.00000 0.65694 0.00000 0.00000 0.00000 5 2PZ 0.79541 0.00000 0.43569 0.22408 0.00000 6 3S -0.82620 0.00000 1.93270 2.78331 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.46457 8 3PY 0.00000 -1.19370 0.00000 0.00000 0.00000 9 3PZ -0.51346 0.00000 -0.35815 -0.55628 0.00000 10 4XX 0.03378 0.00000 -0.13154 -0.06695 0.00000 11 4YY 0.20260 0.00000 0.02462 0.06881 0.00000 12 4ZZ -0.12021 0.00000 0.21056 -0.17652 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02398 15 4YZ 0.00000 0.22530 0.00000 0.00000 0.00000 16 2 H 1S 0.31823 -0.72683 0.35842 0.37485 0.00000 17 2S -0.13840 1.41772 -0.87202 -1.20095 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 -0.03172 19 3PY 0.04415 -0.03720 0.04167 0.06906 0.00000 20 3PZ 0.02631 0.06838 -0.04976 -0.00964 0.00000 21 3 H 1S 0.31823 0.72683 0.35842 0.37485 0.00000 22 2S -0.13840 -1.41772 -0.87202 -1.20095 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 -0.03172 24 3PY -0.04415 -0.03720 -0.04167 -0.06906 0.00000 25 3PZ 0.02631 -0.06838 -0.04976 -0.00964 0.00000 26 4 O 1S 0.03977 0.00000 0.00634 0.00268 0.00000 27 2S -0.03647 0.00000 -0.39722 0.40040 0.00000 28 2PX 0.00000 0.00000 0.00000 0.00000 -0.94828 29 2PY 0.00000 -0.19623 0.00000 0.00000 0.00000 30 2PZ 0.40945 0.00000 -0.61266 0.31224 0.00000 31 3S 0.07347 0.00000 0.23497 -0.86015 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00000 1.24357 33 3PY 0.00000 0.17659 0.00000 0.00000 0.00000 34 3PZ 0.17215 0.00000 1.14394 -0.50037 0.00000 35 4XX -0.04883 0.00000 -0.12352 0.18004 0.00000 36 4YY -0.02446 0.00000 -0.13660 0.14372 0.00000 37 4ZZ 0.21491 0.00000 -0.23891 0.12930 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.02761 40 4YZ 0.00000 -0.10521 0.00000 0.00000 0.00000 21 22 23 24 25 (B2)--V (A2)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 1.05735 1.36816 1.37524 1.46694 1.66706 1 1 C 1S 0.00000 0.00000 -0.02891 0.00000 -0.02261 2 2S 0.00000 0.00000 -0.04112 0.00000 -0.24270 3 2PX 0.00000 0.00000 0.00000 -0.18036 0.00000 4 2PY -0.25239 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14708 0.00000 0.03270 6 3S 0.00000 0.00000 -2.70825 0.00000 0.93889 7 3PX 0.00000 0.00000 0.00000 0.23487 0.00000 8 3PY 1.59763 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.68596 0.00000 -0.21350 10 4XX 0.00000 0.00000 -0.03826 0.00000 -0.48361 11 4YY 0.00000 0.00000 0.21694 0.00000 0.40186 12 4ZZ 0.00000 0.00000 -0.19209 0.00000 -0.01568 13 4XY 0.00000 0.71291 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.63851 0.00000 15 4YZ 0.16678 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.16083 0.00000 0.10740 0.00000 -0.29480 17 2S -0.65257 0.00000 -0.04048 0.00000 -0.17574 18 3PX 0.00000 0.29291 0.00000 -0.17381 0.00000 19 3PY 0.02687 0.00000 -0.02995 0.00000 -0.01319 20 3PZ 0.01455 0.00000 -0.01851 0.00000 0.11779 21 3 H 1S 0.16083 0.00000 0.10740 0.00000 -0.29480 22 2S 0.65257 0.00000 -0.04048 0.00000 -0.17574 23 3PX 0.00000 -0.29291 0.00000 -0.17381 0.00000 24 3PY 0.02687 0.00000 0.02995 0.00000 0.01319 25 3PZ -0.01455 0.00000 -0.01851 0.00000 0.11779 26 4 O 1S 0.00000 0.00000 -0.09432 0.00000 0.00079 27 2S 0.00000 0.00000 -1.70792 0.00000 0.17927 28 2PX 0.00000 0.00000 0.00000 -0.09930 0.00000 29 2PY 0.83932 0.00000 0.00000 0.00000 0.00000 30 2PZ 0.00000 0.00000 0.31881 0.00000 -0.06439 31 3S 0.00000 0.00000 5.12993 0.00000 -0.38841 32 3PX 0.00000 0.00000 0.00000 -0.19841 0.00000 33 3PY -1.50492 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 -1.80581 0.00000 0.19059 35 4XX 0.00000 0.00000 -0.39726 0.00000 -0.65106 36 4YY 0.00000 0.00000 -0.31573 0.00000 0.66107 37 4ZZ 0.00000 0.00000 -0.58300 0.00000 0.06345 38 4XY 0.00000 0.27767 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 -0.49763 0.00000 40 4YZ -0.11284 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (B2)--V (A2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 1.80070 1.81203 1.98018 2.01264 2.10152 1 1 C 1S 0.00000 0.00000 -0.01348 0.00000 0.06640 2 2S 0.00000 0.00000 0.13186 0.00000 0.09235 3 2PX 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0.00000 0.00000 30 2PZ 0.01729 0.00000 0.00000 0.00481 -0.00119 31 3S -0.06176 0.00000 0.00000 -0.02209 -0.00086 32 3PX 0.00000 0.07054 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.04093 0.00000 0.00000 34 3PZ 0.03012 0.00000 0.00000 0.00125 -0.00296 35 4XX -0.00063 0.00000 0.00000 0.00033 0.00003 36 4YY -0.00036 0.00000 0.00000 0.00037 0.00001 37 4ZZ 0.00525 0.00000 0.00000 0.00122 -0.00028 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00237 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00139 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00208 12 4ZZ -0.00049 0.00216 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00164 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00531 16 2 H 1S 0.00133 -0.00146 0.00000 0.00000 0.00517 17 2S 0.00170 -0.00168 0.00000 0.00000 0.00196 18 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 19 3PY 0.00001 -0.00008 0.00000 0.00000 0.00008 20 3PZ -0.00009 0.00000 0.00000 0.00000 0.00001 21 3 H 1S 0.00133 -0.00146 0.00000 0.00000 0.00517 22 2S 0.00170 -0.00168 0.00000 0.00000 0.00196 23 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 24 3PY 0.00001 -0.00008 0.00000 0.00000 0.00008 25 3PZ -0.00009 0.00000 0.00000 0.00000 0.00001 26 4 O 1S 0.00001 -0.00083 0.00000 0.00000 0.00000 27 2S -0.00091 0.00927 0.00000 0.00000 0.00000 28 2PX 0.00000 0.00000 0.00000 0.00523 0.00000 29 2PY 0.00000 0.00000 0.00000 0.00000 0.01048 30 2PZ -0.00197 0.00419 0.00000 0.00000 0.00000 31 3S -0.00140 0.00917 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00456 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.01064 34 3PZ -0.00492 0.00164 0.00000 0.00000 0.00000 35 4XX 0.00001 -0.00002 0.00000 0.00000 0.00000 36 4YY 0.00004 -0.00009 0.00000 0.00000 0.00000 37 4ZZ -0.00038 0.00025 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 0.00075 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 16 17 18 19 20 16 2 H 1S 0.22586 17 2S 0.13400 0.23288 18 3PX 0.00000 0.00000 0.00008 19 3PY 0.00000 0.00000 0.00000 0.00044 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 21 3 H 1S -0.00076 -0.01526 0.00000 0.00003 0.00000 22 2S -0.01526 -0.06574 0.00000 -0.00003 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00003 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PY -0.00025 -0.00731 0.00000 0.00000 0.00000 30 2PZ -0.00018 -0.00403 0.00000 0.00000 0.00002 31 3S -0.00009 0.00551 0.00000 0.00001 -0.00004 32 3PX 0.00000 0.00000 0.00009 0.00000 0.00000 33 3PY -0.00565 -0.02903 0.00000 0.00000 0.00005 34 3PZ -0.00200 -0.00979 0.00000 0.00000 0.00024 35 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 36 4YY -0.00001 -0.00004 0.00000 0.00000 0.00000 37 4ZZ 0.00000 -0.00056 0.00000 0.00000 0.00001 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 0.00003 -0.00021 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.22586 22 2S 0.13400 0.23288 23 3PX 0.00000 0.00000 0.00008 24 3PY 0.00000 0.00000 0.00000 0.00044 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 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 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PY -0.00025 -0.00731 0.00000 0.00000 0.00000 30 2PZ -0.00018 -0.00403 0.00000 0.00000 0.00002 31 3S -0.00009 0.00551 0.00000 0.00001 -0.00004 32 3PX 0.00000 0.00000 0.00009 0.00000 0.00000 33 3PY -0.00565 -0.02903 0.00000 0.00000 0.00005 34 3PZ -0.00200 -0.00979 0.00000 0.00000 0.00024 35 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 36 4YY -0.00001 -0.00004 0.00000 0.00000 0.00000 37 4ZZ 0.00000 -0.00056 0.00000 0.00000 0.00001 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 0.00003 -0.00021 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 O 1S 2.07879 27 2S -0.04293 0.51764 28 2PX 0.00000 0.00000 0.51820 29 2PY 0.00000 0.00000 0.00000 0.84813 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.62176 31 3S -0.03974 0.43305 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.16063 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.28894 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.15074 35 4XX -0.00048 -0.00195 0.00000 0.00000 0.00000 36 4YY -0.00038 -0.00540 0.00000 0.00000 0.00000 37 4ZZ -0.00034 -0.00494 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3S 0.73564 32 3PX 0.00000 0.19795 33 3PY 0.00000 0.00000 0.39572 34 3PZ 0.00000 0.00000 0.00000 0.14749 35 4XX -0.00218 0.00000 0.00000 0.00000 0.00018 36 4YY -0.00709 0.00000 0.00000 0.00000 0.00007 37 4ZZ -0.02011 0.00000 0.00000 0.00000 0.00001 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 0.00033 37 4ZZ 0.00005 0.00359 38 4XY 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00222 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00169 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.73933 3 2PX 0.44870 4 2PY 0.75294 5 2PZ 0.74655 6 3S 0.49810 7 3PX 0.27621 8 3PY 0.24545 9 3PZ 0.09896 10 4XX -0.02728 11 4YY -0.01105 12 4ZZ 0.01031 13 4XY 0.00000 14 4XZ 0.01208 15 4YZ 0.04156 16 2 H 1S 0.53840 17 2S 0.36871 18 3PX 0.00130 19 3PY 0.00667 20 3PZ 0.00328 21 3 H 1S 0.53840 22 2S 0.36871 23 3PX 0.00130 24 3PY 0.00667 25 3PZ 0.00328 26 4 O 1S 1.99275 27 2S 0.92129 28 2PX 0.75051 29 2PY 1.15960 30 2PZ 0.94452 31 3S 0.99493 32 3PX 0.49837 33 3PY 0.66991 34 3PZ 0.40478 35 4XX -0.00518 36 4YY -0.01331 37 4ZZ 0.00273 38 4XY 0.00000 39 4XZ 0.01153 40 4YZ 0.00711 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.578394 0.341703 0.341703 0.561938 2 H 0.341703 0.727473 -0.097011 -0.053800 3 H 0.341703 -0.097011 0.727473 -0.053800 4 O 0.561938 -0.053800 -0.053800 7.885194 Mulliken charges: 1 1 C 0.176262 2 H 0.081635 3 H 0.081635 4 O -0.339532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.339532 4 O -0.339532 APT charges: 1 1 C 0.676672 2 H -0.072075 3 H -0.072075 4 O -0.532522 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.532522 4 O -0.532522 Electronic spatial extent (au): = 60.3198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1828 Tot= 2.1828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3937 YY= -11.4987 ZZ= -11.9415 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2176 YY= 0.1126 ZZ= -0.3302 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2793 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9208 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0502 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.1639 YYYY= -18.0697 ZZZZ= -44.5740 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7611 XXZZ= -8.9287 YYZZ= -10.1682 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.121724508019D+01 E-N=-3.308431418718D+02 KE= 1.134840412548D+02 Symmetry A1 KE= 1.031412706087D+02 Symmetry A2 KE= 3.365435014743D-35 Symmetry B1 KE= 3.634080227757D+00 Symmetry B2 KE= 6.708690418415D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.170029 29.030819 2 (A1)--O -10.289521 15.882560 3 (A1)--O -1.060850 2.716233 4 (A1)--O -0.636779 1.596152 5 (B2)--O -0.494306 1.240387 6 (A1)--O -0.449406 2.344871 7 (B1)--O -0.399195 1.817040 8 (B2)--O -0.268157 2.113958 9 (B1)--V -0.043088 1.865109 10 (A1)--V 0.101331 1.047982 11 (B2)--V 0.181927 1.206691 12 (A1)--V 0.217970 1.302027 13 (B1)--V 0.506749 2.000642 14 (B2)--V 0.619618 1.877619 15 (A1)--V 0.623664 1.996961 16 (A1)--V 0.687378 3.030135 17 (B2)--V 0.801242 2.449681 18 (A1)--V 0.829210 2.754021 19 (A1)--V 0.879373 2.276853 20 (B1)--V 0.957840 3.503752 21 (B2)--V 1.057351 3.108088 22 (A2)--V 1.368164 2.427140 23 (A1)--V 1.375237 2.578320 24 (B1)--V 1.466935 2.668389 25 (A1)--V 1.667063 2.753471 26 (B2)--V 1.800702 3.173768 27 (A2)--V 1.812032 2.810399 28 (A1)--V 1.980183 3.308635 29 (B2)--V 2.012642 2.918328 30 (A1)--V 2.101519 3.661177 31 (B1)--V 2.239141 3.199129 32 (A2)--V 2.520959 3.525072 33 (B1)--V 2.617511 3.805704 34 (B2)--V 2.703142 3.952360 35 (A1)--V 2.811180 4.342082 36 (A1)--V 2.922546 4.981473 37 (A1)--V 3.247997 5.171991 38 (B2)--V 3.485740 5.096683 39 (A1)--V 3.716836 10.115081 40 (A1)--V 4.246573 9.638396 Total kinetic energy from orbitals= 1.134840412548D+02 Exact polarizability: 6.976 0.000 14.276 0.000 0.000 18.520 Approx polarizability: 9.361 0.000 17.067 0.000 0.000 31.313 ******************************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 -10.18138 2 C 1 S Val( 2S) 1.05300 -0.28387 3 C 1 S Ryd( 3S) 0.00679 1.01651 4 C 1 S Ryd( 4S) 0.00005 3.76809 5 C 1 px Val( 2p) 0.70745 -0.14680 6 C 1 px Ryd( 3p) 0.00132 0.49812 7 C 1 py Val( 2p) 1.14775 -0.07595 8 C 1 py Ryd( 3p) 0.00021 0.66072 9 C 1 pz Val( 2p) 0.84499 -0.01580 10 C 1 pz Ryd( 3p) 0.01190 0.53198 11 C 1 dxy Ryd( 3d) 0.00000 1.82172 12 C 1 dxz Ryd( 3d) 0.00109 2.24877 13 C 1 dyz Ryd( 3d) 0.00310 2.81765 14 C 1 dx2y2 Ryd( 3d) 0.00042 2.25084 15 C 1 dz2 Ryd( 3d) 0.00096 2.47562 16 H 2 S Val( 1S) 0.85957 0.00231 17 H 2 S Ryd( 2S) 0.00319 0.61021 18 H 2 px Ryd( 2p) 0.00004 2.16358 19 H 2 py Ryd( 2p) 0.00049 2.74487 20 H 2 pz Ryd( 2p) 0.00014 2.55647 21 H 3 S Val( 1S) 0.85957 0.00231 22 H 3 S Ryd( 2S) 0.00319 0.61021 23 H 3 px Ryd( 2p) 0.00004 2.16358 24 H 3 py Ryd( 2p) 0.00049 2.74487 25 H 3 pz Ryd( 2p) 0.00014 2.55647 26 O 4 S Cor( 1S) 1.99983 -18.91826 27 O 4 S Val( 2S) 1.71667 -0.91947 28 O 4 S Ryd( 3S) 0.00191 1.46587 29 O 4 S Ryd( 4S) 0.00000 3.46515 30 O 4 px Val( 2p) 1.28542 -0.26097 31 O 4 px Ryd( 3p) 0.00013 0.95618 32 O 4 py Val( 2p) 1.88141 -0.27888 33 O 4 py Ryd( 3p) 0.00418 1.07517 34 O 4 pz Val( 2p) 1.58832 -0.32194 35 O 4 pz Ryd( 3p) 0.00043 1.11571 36 O 4 dxy Ryd( 3d) 0.00000 1.77871 37 O 4 dxz Ryd( 3d) 0.00452 1.82414 38 O 4 dyz Ryd( 3d) 0.00425 1.94927 39 O 4 dx2y2 Ryd( 3d) 0.00004 1.78412 40 O 4 dz2 Ryd( 3d) 0.00729 2.49251 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.22125 1.99972 3.75319 0.02584 5.77875 H 2 0.13657 0.00000 0.85957 0.00386 0.86343 H 3 0.13657 0.00000 0.85957 0.00386 0.86343 O 4 -0.49439 1.99983 6.47182 0.02274 8.49439 ======================================================================= * Total * 0.00000 3.99955 11.94415 0.05630 16.00000 Natural Population -------------------------------------------------------- Core 3.99955 ( 99.9886% of 4) Valence 11.94415 ( 99.5346% of 12) Natural Minimal Basis 15.94370 ( 99.6481% of 16) Natural Rydberg Basis 0.05630 ( 0.3519% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 2.70)3S( 0.01)3p( 0.01)3d( 0.01) H 2 1S( 0.86) H 3 1S( 0.86) O 4 [core]2S( 1.72)2p( 4.76)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.35058 0.64942 2 5 0 1 2 1 0.06 2(2) 1.90 15.35058 0.64942 2 5 0 1 2 1 0.06 3(1) 1.80 15.86379 0.13621 2 4 0 2 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99954 ( 99.989% of 4) Valence Lewis 11.86425 ( 98.869% of 12) ================== ============================ Total Lewis 15.86379 ( 99.149% of 16) ----------------------------------------------------- Valence non-Lewis 0.11325 ( 0.708% of 16) Rydberg non-Lewis 0.02296 ( 0.144% of 16) ================== ============================ Total non-Lewis 0.13621 ( 0.851% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99535) BD ( 1) C 1 - H 2 ( 58.56%) 0.7653* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 0.0000 0.0000 0.7067 -0.0096 -0.3993 0.0015 0.0000 0.0000 -0.0215 -0.0128 -0.0042 ( 41.44%) 0.6437* H 2 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 0.0000 -0.0210 0.0118 2. (1.99535) BD ( 1) C 1 - H 3 ( 58.56%) 0.7653* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 0.0000 0.0000 -0.7067 0.0096 -0.3993 0.0015 0.0000 0.0000 0.0215 -0.0128 -0.0042 ( 41.44%) 0.6437* H 3 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 0.0000 0.0210 0.0118 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 0.9983 -0.0431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0392 0.0000 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 0.9982 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0592 0.0000 0.0000 0.0000 4. (1.99987) BD ( 2) C 1 - O 4 ( 33.67%) 0.5803* C 1 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) 0.0001 0.5626 -0.0711 -0.0045 0.0000 0.0000 0.0000 0.0000 0.8178 0.0904 0.0000 0.0000 0.0000 0.0048 0.0362 ( 66.33%) 0.8144* O 4 s( 40.86%)p 1.44( 58.68%)d 0.01( 0.46%) 0.0000 0.6385 -0.0307 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7659 0.0138 0.0000 0.0000 0.0000 0.0035 0.0677 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 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98778) LP ( 1) O 4 s( 59.18%)p 0.69( 40.76%)d 0.00( 0.06%) -0.0003 0.7691 0.0170 0.0001 0.0000 0.0000 0.0000 0.0000 0.6384 0.0011 0.0000 0.0000 0.0000 0.0026 -0.0234 8. (1.88599) LP ( 2) O 4 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0135 0.0000 0.0000 0.0000 0.0000 -0.0474 0.0000 0.0000 9. (0.00907) RY*( 1) C 1 s( 28.44%)p 2.51( 71.35%)d 0.01( 0.21%) 0.0000 0.0532 0.5277 -0.0563 0.0000 0.0000 0.0000 0.0000 0.0997 -0.8388 0.0000 0.0000 0.0000 -0.0031 0.0453 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 0.0000 0.0000 0.0305 0.0009 0.0000 0.0000 0.0000 0.0000 0.9995 0.0000 0.0000 11. (0.00001) RY*( 3) C 1 s( 71.41%)p 0.40( 28.59%)d 0.00( 0.00%) 12. (0.00002) RY*( 4) C 1 s( 5.41%)p 0.06( 0.35%)d17.43( 94.24%) 13. (0.00000) RY*( 5) C 1 s( 94.49%)p 0.00( 0.09%)d 0.06( 5.42%) 14. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 16. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY*( 9) C 1 s( 0.02%)p 1.27( 0.02%)d99.99( 99.96%) 18. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00335) RY*( 1) H 2 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 0.0000 0.0938 0.0364 20. (0.00004) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 21. (0.00003) RY*( 3) H 2 s( 0.93%)p99.99( 99.07%) 22. (0.00003) RY*( 4) H 2 s( 0.15%)p99.99( 99.85%) 23. (0.00335) RY*( 1) H 3 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 0.0000 -0.0938 0.0364 24. (0.00004) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 25. (0.00003) RY*( 3) H 3 s( 0.93%)p99.99( 99.07%) 26. (0.00003) RY*( 4) H 3 s( 0.15%)p99.99( 99.85%) 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 0.0000 0.0000 -0.0164 0.9980 0.0000 0.0000 0.0000 0.0000 -0.0608 0.0000 0.0000 28. (0.00037) RY*( 2) O 4 s( 20.72%)p 2.32( 47.97%)d 1.51( 31.31%) 0.0000 0.0241 0.4527 -0.0410 0.0000 0.0000 0.0000 0.0000 -0.0595 -0.6900 0.0000 0.0000 0.0000 -0.1112 -0.5484 29. (0.00000) RY*( 3) O 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 4) O 4 s( 69.80%)p 0.43( 30.20%)d 0.00( 0.00%) 31. (0.00000) RY*( 5) O 4 s( 99.87%)p 0.00( 0.08%)d 0.00( 0.05%) 32. (0.00000) RY*( 6) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*( 7) O 4 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 34. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 35. (0.00000) RY*( 9) O 4 s( 0.53%)p 2.32( 1.23%)d99.99( 98.24%) 36. (0.00001) RY*(10) O 4 s( 9.04%)p 2.33( 21.08%)d 7.73( 69.88%) 37. (0.05662) BD*( 1) C 1 - H 2 ( 41.44%) 0.6437* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5831 -0.0195 -0.0011 0.0000 0.0000 -0.7067 0.0096 0.3993 -0.0015 0.0000 0.0000 0.0215 0.0128 0.0042 ( 58.56%) -0.7653* H 2 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 0.0000 0.0210 -0.0118 38. (0.05662) 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 0.0000 0.0000 0.7067 -0.0096 0.3993 -0.0015 0.0000 0.0000 -0.0215 0.0128 0.0042 ( 58.56%) -0.7653* H 3 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 0.0000 -0.0210 -0.0118 39. (0.00000) BD*( 1) C 1 - O 4 ( 64.51%) 0.8032* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) ( 35.49%) -0.5958* O 4 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 40. (0.00000) BD*( 2) C 1 - O 4 ( 66.33%) 0.8144* C 1 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) ( 33.67%) -0.5803* O 4 s( 40.86%)p 1.44( 58.68%)d 0.01( 0.46%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 122.4 90.0 119.7 90.0 2.7 -- -- -- 2. BD ( 1) C 1 - H 3 122.4 270.0 119.7 270.0 2.7 -- -- -- 3. BD ( 1) C 1 - O 4 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 7. LP ( 1) O 4 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 2) O 4 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 27. RY*( 1) O 4 1.79 1.66 0.049 2. BD ( 1) C 1 - H 3 / 27. RY*( 1) O 4 1.79 1.66 0.049 4. BD ( 2) C 1 - O 4 / 9. RY*( 1) C 1 1.00 1.73 0.037 5. CR ( 1) C 1 / 28. RY*( 2) O 4 0.69 11.55 0.080 6. CR ( 1) O 4 / 9. RY*( 1) C 1 4.51 19.56 0.266 7. LP ( 1) O 4 / 9. RY*( 1) C 1 9.81 1.36 0.103 7. LP ( 1) O 4 / 37. BD*( 1) C 1 - H 2 0.82 1.12 0.027 7. LP ( 1) O 4 / 38. BD*( 1) C 1 - H 3 0.82 1.12 0.027 8. LP ( 2) O 4 / 10. RY*( 2) C 1 2.01 3.09 0.072 8. LP ( 2) O 4 / 34. RY*( 8) O 4 0.70 2.21 0.036 8. LP ( 2) O 4 / 37. BD*( 1) C 1 - H 2 20.64 0.68 0.107 8. LP ( 2) O 4 / 38. BD*( 1) C 1 - H 3 20.64 0.68 0.107 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O) 1. BD ( 1) C 1 - H 2 1.99535 -0.56520 27(v) 2. BD ( 1) C 1 - H 3 1.99535 -0.56520 27(v) 3. BD ( 1) C 1 - O 4 1.99992 -0.39909 4. BD ( 2) C 1 - O 4 1.99987 -1.08672 9(g) 5. CR ( 1) C 1 1.99972 -10.18130 28(v) 6. CR ( 1) O 4 1.99983 -18.91920 9(v) 7. LP ( 1) O 4 1.98778 -0.71580 9(v),37(v),38(v) 8. LP ( 2) O 4 1.88599 -0.28110 37(v),38(v),10(v),34(g) 9. RY*( 1) C 1 0.00907 0.64244 10. RY*( 2) C 1 0.00273 2.81167 11. RY*( 3) C 1 0.00001 0.95040 12. RY*( 4) C 1 0.00002 2.62091 13. RY*( 5) C 1 0.00000 3.52974 14. RY*( 6) C 1 0.00000 1.82172 15. RY*( 7) C 1 0.00000 2.24379 16. RY*( 8) C 1 0.00000 0.50526 17. RY*( 9) C 1 0.00000 2.24730 18. RY*( 10) C 1 0.00000 0.66123 19. RY*( 1) H 2 0.00335 0.61284 20. RY*( 2) H 2 0.00004 2.16358 21. RY*( 3) H 2 0.00003 2.73790 22. RY*( 4) H 2 0.00003 2.54987 23. RY*( 1) H 3 0.00335 0.61284 24. RY*( 2) H 3 0.00004 2.16358 25. RY*( 3) H 3 0.00003 2.73790 26. RY*( 4) H 3 0.00003 2.54987 27. RY*( 1) O 4 0.00385 1.09929 28. RY*( 2) O 4 0.00037 1.37246 29. RY*( 3) O 4 0.00000 0.95529 30. RY*( 4) O 4 0.00000 1.11071 31. RY*( 5) O 4 0.00000 3.43454 32. RY*( 6) O 4 0.00000 1.77871 33. RY*( 7) O 4 0.00000 1.82595 34. RY*( 8) O 4 0.00000 1.92738 35. RY*( 9) O 4 0.00000 1.77882 36. RY*( 10) O 4 0.00001 2.62027 37. BD*( 1) C 1 - H 2 0.05662 0.40102 38. BD*( 1) C 1 - H 3 0.05662 0.40102 39. BD*( 1) C 1 - O 4 0.00000 -0.01175 40. BD*( 2) C 1 - O 4 0.00000 0.60549 ------------------------------- Total Lewis 15.86379 ( 99.1487%) Valence non-Lewis 0.11325 ( 0.7078%) Rydberg non-Lewis 0.02296 ( 0.1435%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0016 0.0017 0.0019 16.8556 19.7966 33.0893 Low frequencies --- 1200.6452 1274.5525 1554.6407 Diagonal vibrational polarizability: 0.0292900 0.7011276 1.0143066 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 B1 B2 A1 Frequencies -- 1200.6452 1274.5525 1554.6407 Red. masses -- 1.3703 1.3434 1.1219 Frc consts -- 1.1638 1.2858 1.5975 IR Inten -- 1.5690 12.6624 6.9116 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.01 2 1 -0.70 0.00 0.00 0.00 -0.25 -0.65 0.00 0.35 0.61 3 1 -0.70 0.00 0.00 0.00 -0.25 0.65 0.00 -0.35 0.61 4 8 -0.04 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 -0.09 4 5 6 A1 A1 B2 Frequencies -- 1845.7806 2897.2830 2954.0369 Red. masses -- 6.7150 1.0452 1.1210 Frc consts -- 13.4789 5.1694 5.7633 IR Inten -- 96.5394 54.5188 159.3311 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.56 0.00 0.00 0.06 0.00 0.10 0.00 2 1 0.00 -0.46 -0.24 0.00 0.61 -0.36 0.00 -0.60 0.37 3 1 0.00 0.46 -0.24 0.00 -0.61 -0.36 0.00 -0.60 -0.37 4 8 0.00 0.00 -0.39 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 -- 6.33020 46.73165 53.06185 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 13.68264 1.85343 1.63232 Rotational constants (GHZ): 285.10024 38.61925 34.01203 Zero-point vibrational energy 70142.7 (Joules/Mol) 16.76450 (Kcal/Mol) Vibrational temperatures: 1727.46 1833.79 2236.78 2655.66 4168.54 (Kelvin) 4250.19 Zero-point correction= 0.026716 (Hartree/Particle) Thermal correction to Energy= 0.029583 Thermal correction to Enthalpy= 0.030527 Thermal correction to Gibbs Free Energy= 0.005707 Sum of electronic and zero-point Energies= -114.476483 Sum of electronic and thermal Energies= -114.473617 Sum of electronic and thermal Enthalpies= -114.472672 Sum of electronic and thermal Free Energies= -114.497493 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.563 6.411 52.239 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.130 Rotational 0.889 2.981 16.025 Vibrational 16.786 0.449 0.084 Q Log10(Q) Ln(Q) Total Bot 0.237241D-02 -2.624810 -6.043849 Total V=0 0.460935D+10 9.663639 22.251352 Vib (Bot) 0.517728D-12 -12.285899 -28.289327 Vib (V=0) 0.100589D+01 0.002551 0.005874 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.646199D+07 6.810366 15.681448 Rotational 0.709123D+03 2.850722 6.564030 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000113451 2 1 0.000000000 0.000066197 0.000034501 3 1 0.000000000 -0.000066197 0.000034501 4 8 0.000000000 0.000000000 -0.000182453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182453 RMS 0.000069104 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000182453 RMS 0.000079706 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.30386 R2 0.00606 0.30386 R3 0.03802 0.03802 0.89917 A1 0.00844 0.00844 -0.03583 0.08841 A2 0.00173 -0.01017 0.01791 -0.04420 0.11786 A3 -0.01017 0.00173 0.01791 -0.04420 -0.07366 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.11786 D1 0.00000 0.06140 ITU= 0 Eigenvalues --- 0.06140 0.12835 0.19021 0.29912 0.30698 Eigenvalues --- 0.90636 Angle between quadratic step and forces= 30.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09866 -0.00007 0.00000 -0.00021 -0.00021 2.09844 R2 2.09866 -0.00007 0.00000 -0.00021 -0.00021 2.09844 R3 2.28044 -0.00018 0.00000 -0.00019 -0.00019 2.28025 A1 2.01097 -0.00001 0.00000 -0.00009 -0.00009 2.01088 A2 2.13611 0.00000 0.00000 0.00005 0.00005 2.13615 A3 2.13611 0.00000 0.00000 0.00005 0.00005 2.13615 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.000231 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-3.380743D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1106 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1106 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2068 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 115.2203 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.3899 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.3899 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-138|Freq|RB3LYP|6-31G(d,p)|C1H2O1|ARD16|10- Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Title Card Required||0,1|C,0.,0.,-0.5209233201|H,0.,-0.9 3778275,-1.1158257586|H,0.,0.93778275,-1.1158257586|O,0.,0.,0.68583281 73||Version=EM64W-G09RevD.01|State=1-A1|HF=-114.5031993|RMSD=1.044e-00 9|RMSF=6.910e-005|ZeroPoint=0.0267159|Thermal=0.0295827|Dipole=0.,0.,- 0.8587979|DipoleDeriv=0.1796411,0.,0.,0.,0.86106,0.,0.,0.,0.9893163,0. 0659586,0.,0.,0.,-0.2181069,-0.1143863,0.,-0.1073096,-0.064078,0.06595 86,0.,0.,0.,-0.2181069,0.1143863,0.,0.1073096,-0.064078,-0.3115583,0., 0.,0.,-0.4248462,0.,0.,0.,-0.8611604|Polar=6.9755695,0.,14.2759157,0., 0.,18.5200269|PG=C02V [C2(C1O1),SGV(H2)]|NImag=0||0.17445908,0.,0.5812 6497,0.,0.,1.01611990,-0.05841207,0.,0.,0.01958914,0.,-0.23673597,-0.0 7578967,0.,0.23876725,0.,-0.08084901,-0.10046140,0.,0.10580505,0.13203 470,-0.05841207,0.,0.,0.01954738,0.,0.,0.01958914,0.,-0.23673597,0.075 78967,0.,-0.01905921,0.01163179,0.,0.23876725,0.,0.08084901,-0.1004614 0,0.,-0.01163179,0.01041522,0.,-0.10580505,0.13203470,-0.05763494,0.,0 .,0.01927555,0.,0.,0.01927555,0.,0.,0.01908383,0.,-0.10779304,0.,0.,0. 01702793,-0.03658782,0.,0.01702793,0.03658782,0.,0.07373719,0.,0.,-0.8 1519709,0.,-0.01838359,-0.04198852,0.,0.01838359,-0.04198852,0.,0.,0.8 9917413||0.,0.,-0.00011345,0.,-0.00006620,-0.00003450,0.,0.00006620,-0 .00003450,0.,0.,0.00018245|||@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 10 10:12:02 2017.