Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385490/Gau-111200.inp" -scrdir="/scratch/webmo-1704971/385490/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 111201. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 7-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------------------------- CH2O2 formaldehyde-O-oxide -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 O 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.25362 B2 1.35133 B3 1.0848 B4 1.08231 A1 119.24662 A2 119.3687 A3 115.29864 D1 0. D2 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.253622 3 8 0 1.179073 0.000000 1.913843 4 1 0 0.945387 0.000000 -0.532018 5 1 0 -0.978507 0.000000 -0.462510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.253622 0.000000 3 O 2.247889 1.351334 0.000000 4 H 1.084803 2.020461 2.456999 0.000000 5 H 1.082308 1.975495 3.209704 1.925148 0.000000 Stoichiometry CH2O2 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069813 -0.194570 -0.000000 2 8 0 -0.000000 0.458934 0.000000 3 8 0 -1.178060 -0.203092 0.000000 4 1 0 1.031002 -1.278679 -0.000000 5 1 0 1.974597 0.399364 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 80.8100655 12.3984483 10.7492264 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.0390885149 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 93 RedAO= T EigKep= 7.92D-04 NBF= 67 26 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=24325214. 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) = -189.649185596 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.30296 -19.13736 -10.29588 -1.22099 -0.92205 Alpha occ. eigenvalues -- -0.67841 -0.56796 -0.54673 -0.51483 -0.42301 Alpha occ. eigenvalues -- -0.26775 -0.26291 Alpha virt. eigenvalues -- -0.11081 -0.00170 0.02608 0.03899 0.05673 Alpha virt. eigenvalues -- 0.05805 0.10235 0.16960 0.19278 0.19676 Alpha virt. eigenvalues -- 0.19972 0.22200 0.22445 0.24482 0.25873 Alpha virt. eigenvalues -- 0.28883 0.36856 0.42015 0.49026 0.50768 Alpha virt. eigenvalues -- 0.54801 0.55471 0.63210 0.74225 0.77178 Alpha virt. eigenvalues -- 0.83106 0.91473 0.96956 1.01058 1.03760 Alpha virt. eigenvalues -- 1.07200 1.10146 1.11120 1.20004 1.28125 Alpha virt. eigenvalues -- 1.36791 1.45355 1.50917 1.54744 1.60383 Alpha virt. eigenvalues -- 1.61115 1.78658 1.84337 1.85560 1.95685 Alpha virt. eigenvalues -- 1.99247 2.19083 2.19159 2.32238 2.36446 Alpha virt. eigenvalues -- 2.44298 2.54966 2.70608 2.70706 2.75439 Alpha virt. eigenvalues -- 3.15126 3.21462 3.26820 3.33415 3.44596 Alpha virt. eigenvalues -- 3.87415 3.98531 4.76915 4.84143 4.99688 Alpha virt. eigenvalues -- 5.01878 5.47058 6.14213 6.69078 6.75851 Alpha virt. eigenvalues -- 6.77216 6.88025 6.88450 6.89343 6.94692 Alpha virt. eigenvalues -- 7.03689 7.16852 7.50510 23.95918 49.74629 Alpha virt. eigenvalues -- 49.87382 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.30296 -19.13736 -10.29588 -1.22099 -0.92205 1 1 C 1S 0.00001 -0.00000 0.56292 -0.04078 0.05643 2 2S -0.00005 0.00002 0.46313 -0.06172 0.08685 3 2PX -0.00014 -0.00011 -0.00053 -0.05428 0.04422 4 2PY 0.00013 -0.00002 0.00044 0.02923 -0.04430 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00063 -0.00030 0.02081 0.15812 -0.23136 7 3PX -0.00007 0.00087 -0.00223 -0.07066 0.05415 8 3PY -0.00004 0.00000 0.00120 0.03575 -0.05912 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00573 0.00154 -0.00360 -0.00086 -0.09729 11 4PX -0.00209 0.00065 0.00008 0.00188 0.00772 12 4PY 0.00198 0.00014 0.00034 -0.00502 -0.00687 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00132 -0.00195 -0.00253 0.02330 0.00340 15 5PX 0.00078 0.00116 -0.00010 -0.01204 -0.00714 16 5PY -0.00016 -0.00006 0.00008 0.00154 -0.00189 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00014 0.00008 -0.00115 -0.00878 0.00771 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00017 -0.00007 0.00021 0.00729 -0.00155 22 6D-2 0.00024 0.00002 -0.00043 -0.01078 0.01001 23 7D 0 -0.00083 -0.00060 -0.00197 0.00253 0.00621 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00031 -0.00055 -0.00080 0.00835 0.00416 27 7D-2 0.00050 0.00059 0.00036 -0.01250 0.01144 28 2 O 1S 0.55134 -0.00019 -0.00007 -0.10651 0.02830 29 2S 0.46976 -0.00018 -0.00015 -0.17081 0.04570 30 2PX 0.00011 -0.00008 0.00045 0.00719 -0.14616 31 2PY -0.00139 -0.00000 -0.00031 -0.05024 -0.00233 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.01379 -0.00020 0.00189 0.50189 -0.13923 34 3PX 0.00017 -0.00003 -0.00085 0.00678 -0.21990 35 3PY 0.00015 -0.00017 0.00063 -0.08209 -0.00472 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.01262 0.00405 -0.00881 0.32287 -0.10349 38 4PX -0.00034 -0.00238 -0.00496 0.01137 -0.09180 39 4PY 0.00213 -0.00191 0.00294 -0.02880 -0.00307 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.00989 -0.00832 0.00943 -0.05824 0.04860 42 5PX -0.00429 0.00373 0.00139 0.02265 -0.00793 43 5PY -0.00156 0.00191 -0.00329 0.00828 -0.00726 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00023 -0.00004 -0.00024 -0.00436 0.00010 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00014 0.00007 0.00012 0.00304 -0.00047 49 6D-2 -0.00002 0.00009 -0.00023 -0.00107 0.00937 50 7D 0 0.00060 -0.00016 0.00176 -0.00987 -0.00270 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00021 -0.00003 -0.00109 0.00564 -0.00030 54 7D-2 -0.00013 -0.00009 0.00183 0.00239 0.02184 55 3 O 1S 0.00019 0.55133 0.00000 -0.04763 -0.09427 56 2S 0.00015 0.46987 0.00001 -0.07592 -0.15136 57 2PX -0.00000 0.00123 -0.00000 0.04180 0.02979 58 2PY 0.00003 0.00058 -0.00004 0.01943 0.02092 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00004 0.01323 -0.00020 0.21511 0.44628 61 3PX 0.00034 -0.00014 -0.00003 0.06809 0.05053 62 3PY 0.00008 -0.00014 0.00015 0.03254 0.03540 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00239 -0.01093 0.00038 0.13957 0.35079 65 4PX 0.00106 -0.00272 0.00062 0.03138 0.03422 66 4PY 0.00067 -0.00115 -0.00039 0.01072 0.01794 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.00887 0.01346 -0.00455 0.02207 -0.05192 69 5PX -0.00277 0.00404 -0.00224 0.00233 -0.02338 70 5PY -0.00187 0.00181 0.00011 0.00755 -0.01051 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 -0.00007 -0.00013 0.00005 -0.00262 -0.00151 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00003 0.00016 -0.00005 0.00289 0.00133 76 6D-2 0.00006 0.00020 0.00000 0.00396 0.00310 77 7D 0 0.00008 0.00045 -0.00024 -0.00916 -0.00609 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00007 -0.00048 0.00019 0.01097 0.00434 81 7D-2 0.00000 -0.00060 0.00006 0.01190 0.01211 82 4 H 1S -0.00001 0.00002 0.00023 0.01031 -0.01852 83 2S -0.00094 -0.00116 -0.00487 0.02242 -0.01389 84 3S 0.00070 0.00036 0.00254 -0.00683 0.00372 85 4PX 0.00033 0.00015 0.00011 -0.00221 0.00090 86 4PY -0.00030 -0.00022 -0.00219 0.00407 -0.00390 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 H 1S -0.00002 -0.00005 0.00025 0.00965 -0.03044 89 2S -0.00184 -0.00118 -0.00432 0.02334 -0.03517 90 3S 0.00068 -0.00088 0.00200 -0.00602 0.00491 91 4PX 0.00040 0.00036 0.00194 -0.00530 0.00425 92 4PY 0.00011 0.00004 0.00081 -0.00061 0.00313 93 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O 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85 4PX 0.00000 -0.00000 -0.00000 0.00000 0.00000 86 4PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 87 4PZ -0.00012 0.00000 -0.00000 0.00000 0.00000 88 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 90 3S -0.00000 0.00000 0.00000 0.00000 0.00000 91 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 93 4PZ -0.00004 -0.00000 -0.00000 -0.00000 0.00000 76 77 78 79 80 76 6D-2 0.00013 77 7D 0 -0.00000 0.00050 78 7D+1 0.00000 0.00000 0.00115 79 7D-1 0.00000 0.00000 -0.00000 0.00024 80 7D+2 -0.00000 0.00000 0.00000 -0.00000 0.00120 81 7D-2 0.00019 -0.00000 0.00000 0.00000 -0.00000 82 4 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 83 2S 0.00000 0.00001 -0.00000 -0.00000 -0.00003 84 3S 0.00000 -0.00001 -0.00000 0.00000 -0.00003 85 4PX 0.00000 -0.00000 0.00000 0.00000 0.00000 86 4PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 87 4PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 88 5 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 3S 0.00000 0.00001 0.00000 0.00000 0.00004 91 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 93 4PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 81 82 83 84 85 81 7D-2 0.00135 82 4 H 1S 0.00000 0.08121 83 2S 0.00001 0.08060 0.16125 84 3S 0.00004 0.00883 0.02685 0.01215 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00016 86 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 87 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 88 5 H 1S 0.00000 -0.00001 -0.00069 -0.00174 0.00001 89 2S 0.00000 -0.00072 -0.00598 -0.00724 0.00012 90 3S -0.00000 -0.00224 -0.00878 -0.00447 0.00001 91 4PX 0.00000 -0.00001 -0.00015 -0.00015 0.00000 92 4PY -0.00000 0.00001 0.00013 -0.00006 0.00001 93 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4PY 0.00197 87 4PZ -0.00000 0.00042 88 5 H 1S -0.00001 0.00000 0.08184 89 2S -0.00017 0.00000 0.08218 0.16677 90 3S -0.00029 0.00000 0.01019 0.03184 0.01635 91 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 92 4PY 0.00002 0.00000 0.00000 0.00000 0.00000 93 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 91 4PX 0.00147 92 4PY -0.00000 0.00066 93 4PZ 0.00000 -0.00000 0.00036 Gross orbital populations: 1 1 1 C 1S 1.10348 2 2S 0.88494 3 2PX 0.22563 4 2PY 0.24385 5 2PZ 0.16892 6 3S 0.79131 7 3PX 0.45752 8 3PY 0.51084 9 3PZ 0.38604 10 4S 0.44188 11 4PX 0.12560 12 4PY 0.20633 13 4PZ 0.27245 14 5S 0.03319 15 5PX 0.01670 16 5PY 0.01434 17 5PZ 0.01507 18 6D 0 0.00262 19 6D+1 0.00301 20 6D-1 0.00113 21 6D+2 0.00788 22 6D-2 0.00898 23 7D 0 0.00037 24 7D+1 0.01249 25 7D-1 0.00547 26 7D+2 0.02595 27 7D-2 0.01269 28 2 O 1S 1.08408 29 2S 0.90899 30 2PX 0.27732 31 2PY 0.37239 32 2PZ 0.29830 33 3S 1.04514 34 3PX 0.62185 35 3PY 0.76074 36 3PZ 0.63357 37 4S 0.75877 38 4PX 0.22575 39 4PY 0.41965 40 4PZ 0.48757 41 5S -0.07809 42 5PX 0.01144 43 5PY -0.01845 44 5PZ -0.00068 45 6D 0 0.00058 46 6D+1 0.00095 47 6D-1 0.00033 48 6D+2 0.00082 49 6D-2 0.00209 50 7D 0 0.00396 51 7D+1 0.02715 52 7D-1 0.00635 53 7D+2 0.01911 54 7D-2 0.02266 55 3 O 1S 1.08425 56 2S 0.90899 57 2PX 0.22075 58 2PY 0.35735 59 2PZ 0.34616 60 3S 1.06494 61 3PX 0.48981 62 3PY 0.71915 63 3PZ 0.69484 64 4S 0.91257 65 4PX 0.30881 66 4PY 0.53752 67 4PZ 0.55572 68 5S 0.00889 69 5PX 0.05350 70 5PY 0.06751 71 5PZ 0.06674 72 6D 0 0.00037 73 6D+1 0.00029 74 6D-1 0.00008 75 6D+2 0.00057 76 6D-2 0.00088 77 7D 0 0.00448 78 7D+1 0.00616 79 7D-1 0.00164 80 7D+2 0.00858 81 7D-2 0.01053 82 4 H 1S 0.27370 83 2S 0.48828 84 3S 0.05621 85 4PX 0.00264 86 4PY 0.01930 87 4PZ 0.00508 88 5 H 1S 0.27593 89 2S 0.49464 90 3S 0.05627 91 4PX 0.01313 92 4PY 0.00756 93 4PZ 0.00514 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.921508 0.322410 -0.078525 0.402572 0.410740 2 O 0.322410 7.503746 0.138956 -0.022819 -0.049949 3 O -0.078525 0.138956 8.354096 0.008142 0.008409 4 H 0.402572 -0.022819 0.008142 0.489713 -0.032399 5 H 0.410740 -0.049949 0.008409 -0.032399 0.515864 Mulliken charges: 1 1 C 0.021296 2 O 0.107656 3 O -0.431077 4 H 0.154791 5 H 0.147335 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.323421 2 O 0.107656 3 O -0.431077 Electronic spatial extent (au): = 134.3691 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3810 Y= -0.3348 Z= -0.0000 Tot= 4.3937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8383 YY= -16.7376 ZZ= -17.6214 XY= -0.5830 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2274 YY= 0.3282 ZZ= -0.5556 XY= -0.5830 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0693 YYY= -0.1863 ZZZ= 0.0000 XYY= 1.3611 XXY= 0.8307 XXZ= -0.0000 XZZ= -0.6229 YZZ= 0.6846 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -110.4263 YYYY= -30.2203 ZZZZ= -16.0918 XXXY= 4.3295 XXXZ= 0.0000 YYYX= -2.1032 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -23.4769 XXZZ= -24.0432 YYZZ= -8.2271 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0201 N-N= 7.003908851488D+01 E-N=-5.866526374860D+02 KE= 1.890547925243D+02 Symmetry A' KE= 1.805802178365D+02 Symmetry A" KE= 8.474574687784D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.302956 29.132268 2 O -19.137360 29.135197 3 O -10.295883 15.954170 4 O -1.220994 2.770780 5 O -0.922055 2.757039 6 O -0.678414 1.985151 7 O -0.567955 1.615991 8 O -0.546728 2.358134 9 O -0.514825 2.073146 10 O -0.423014 2.013874 11 O -0.267747 2.164141 12 O -0.262913 2.567505 13 V -0.110813 1.980765 14 V -0.001696 0.379010 15 V 0.026082 0.288721 16 V 0.038987 1.025298 17 V 0.056733 1.763979 18 V 0.058049 0.387276 19 V 0.102346 0.724622 20 V 0.169596 0.732360 21 V 0.192780 1.655337 22 V 0.196763 0.591920 23 V 0.199723 0.667513 24 V 0.221998 0.528965 25 V 0.224447 0.705334 26 V 0.244820 0.820035 27 V 0.258733 1.026447 28 V 0.288828 0.800489 29 V 0.368563 1.034191 30 V 0.420147 1.254388 31 V 0.490264 1.461327 32 V 0.507681 1.537433 33 V 0.548013 2.025140 34 V 0.554707 1.145201 35 V 0.632105 1.618030 36 V 0.742251 1.447593 37 V 0.771782 2.252484 38 V 0.831063 1.866717 39 V 0.914728 1.738937 40 V 0.969560 1.912378 41 V 1.010579 2.773037 42 V 1.037601 2.278632 43 V 1.072000 2.594085 44 V 1.101459 2.457905 45 V 1.111205 2.359990 46 V 1.200037 2.823192 47 V 1.281245 2.178644 48 V 1.367908 3.441753 49 V 1.453551 2.668862 50 V 1.509166 2.298289 51 V 1.547440 3.835073 52 V 1.603830 2.336026 53 V 1.611147 2.775510 54 V 1.786579 2.791009 55 V 1.843365 2.712122 56 V 1.855597 3.166194 57 V 1.956854 3.300459 58 V 1.992470 3.641928 59 V 2.190827 3.147225 60 V 2.191591 4.055234 61 V 2.322378 3.805142 62 V 2.364462 3.666513 63 V 2.442983 4.036127 64 V 2.549664 4.114636 65 V 2.706077 3.936095 66 V 2.707057 6.214416 67 V 2.754393 4.430970 68 V 3.151259 4.919963 69 V 3.214622 6.204471 70 V 3.268198 5.132133 71 V 3.334146 6.167979 72 V 3.445964 5.814362 73 V 3.874146 6.791191 74 V 3.985308 6.168472 75 V 4.769147 11.636974 76 V 4.841428 11.665861 77 V 4.996876 11.803273 78 V 5.018784 11.708978 79 V 5.470579 11.924539 80 V 6.142128 12.630578 81 V 6.690781 10.170378 82 V 6.758511 10.244087 83 V 6.772156 10.170875 84 V 6.880251 10.466428 85 V 6.884500 10.408215 86 V 6.893432 10.316429 87 V 6.946924 10.374004 88 V 7.036891 10.541478 89 V 7.168516 10.773747 90 V 7.505103 11.039145 91 V 23.959180 60.419406 92 V 49.746288 123.701444 93 V 49.873816 123.722668 Total kinetic energy from orbitals= 1.890547925243D+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 /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: CH2O2 formaldehyde-O-oxide Storage needed: 26439 in NPA, 34927 in NBO (********** available) GSVD: LWork= 1695 too small for GESVD, short by 11700 words or 11700 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99951 -10.18155 2 C 1 S Val( 2S) 1.05950 -0.32939 3 C 1 S Ryd( 3S) 0.00661 0.52773 4 C 1 S Ryd( 4S) 0.00031 1.33552 5 C 1 S Ryd( 5S) 0.00000 22.12649 6 C 1 px Val( 2p) 0.86355 -0.10731 7 C 1 px Ryd( 4p) 0.00922 0.67083 8 C 1 px Ryd( 5p) 0.00018 2.33129 9 C 1 px Ryd( 3p) 0.00024 0.61387 10 C 1 py Val( 2p) 1.05533 -0.11658 11 C 1 py Ryd( 4p) 0.00387 0.83621 12 C 1 py Ryd( 5p) 0.00032 2.47301 13 C 1 py Ryd( 3p) 0.00016 0.53704 14 C 1 pz Val( 2p) 0.83323 -0.19703 15 C 1 pz Ryd( 3p) 0.00571 0.48238 16 C 1 pz Ryd( 5p) 0.00033 2.12813 17 C 1 pz Ryd( 4p) 0.00003 0.62632 18 C 1 dxy Ryd( 4d) 0.00123 3.27848 19 C 1 dxy Ryd( 3d) 0.00005 2.37217 20 C 1 dxz Ryd( 4d) 0.00061 2.69001 21 C 1 dxz Ryd( 3d) 0.00014 1.71675 22 C 1 dyz Ryd( 4d) 0.00038 2.59748 23 C 1 dyz Ryd( 3d) 0.00015 1.57610 24 C 1 dx2y2 Ryd( 4d) 0.00117 3.21356 25 C 1 dx2y2 Ryd( 3d) 0.00009 2.27026 26 C 1 dz2 Ryd( 4d) 0.00038 2.86390 27 C 1 dz2 Ryd( 3d) 0.00011 2.10582 28 O 2 S Cor( 1S) 1.99961 -19.11006 29 O 2 S Val( 2S) 1.59753 -0.95928 30 O 2 S Ryd( 3S) 0.00543 0.91061 31 O 2 S Ryd( 4S) 0.00011 1.89874 32 O 2 S Ryd( 5S) 0.00000 48.98254 33 O 2 px Val( 2p) 1.28469 -0.39652 34 O 2 px Ryd( 4p) 0.00489 1.01335 35 O 2 px Ryd( 3p) 0.00042 0.76244 36 O 2 px Ryd( 5p) 0.00006 5.29183 37 O 2 py Val( 2p) 1.70645 -0.41974 38 O 2 py Ryd( 4p) 0.00397 0.76871 39 O 2 py Ryd( 3p) 0.00019 0.68696 40 O 2 py Ryd( 5p) 0.00008 4.99024 41 O 2 pz Val( 2p) 1.46525 -0.39380 42 O 2 pz Ryd( 3p) 0.00029 0.60836 43 O 2 pz Ryd( 4p) 0.00001 0.65958 44 O 2 pz Ryd( 5p) 0.00000 4.80741 45 O 2 dxy Ryd( 3d) 0.00672 2.11212 46 O 2 dxy Ryd( 4d) 0.00004 7.05683 47 O 2 dxz Ryd( 3d) 0.00292 1.46561 48 O 2 dxz Ryd( 4d) 0.00001 6.67489 49 O 2 dyz Ryd( 3d) 0.00320 1.44218 50 O 2 dyz Ryd( 4d) 0.00002 6.60610 51 O 2 dx2y2 Ryd( 3d) 0.00361 1.68609 52 O 2 dx2y2 Ryd( 4d) 0.00010 6.85799 53 O 2 dz2 Ryd( 3d) 0.00352 1.69308 54 O 2 dz2 Ryd( 4d) 0.00002 6.75520 55 O 3 S Cor( 1S) 1.99993 -19.00190 56 O 3 S Val( 2S) 1.87760 -0.90073 57 O 3 S Ryd( 3S) 0.00486 1.07847 58 O 3 S Ryd( 4S) 0.00057 1.07910 59 O 3 S Ryd( 5S) 0.00000 49.61832 60 O 3 px Val( 2p) 1.12319 -0.22243 61 O 3 px Ryd( 3p) 0.00459 0.73628 62 O 3 px Ryd( 4p) 0.00021 0.77567 63 O 3 px Ryd( 5p) 0.00001 5.09961 64 O 3 py Val( 2p) 1.71450 -0.25785 65 O 3 py Ryd( 3p) 0.00295 0.66638 66 O 3 py Ryd( 4p) 0.00022 0.85102 67 O 3 py Ryd( 5p) 0.00001 4.90114 68 O 3 pz Val( 2p) 1.68455 -0.26648 69 O 3 pz Ryd( 3p) 0.00160 0.61130 70 O 3 pz Ryd( 4p) 0.00010 0.82146 71 O 3 pz Ryd( 5p) 0.00000 4.80572 72 O 3 dxy Ryd( 3d) 0.00109 2.52139 73 O 3 dxy Ryd( 4d) 0.00002 6.74655 74 O 3 dxz Ryd( 3d) 0.00088 2.30017 75 O 3 dxz Ryd( 4d) 0.00000 6.43857 76 O 3 dyz Ryd( 3d) 0.00019 2.17855 77 O 3 dyz Ryd( 4d) 0.00000 6.26522 78 O 3 dx2y2 Ryd( 3d) 0.00088 2.47988 79 O 3 dx2y2 Ryd( 4d) 0.00002 6.68817 80 O 3 dz2 Ryd( 3d) 0.00036 2.26889 81 O 3 dz2 Ryd( 4d) 0.00001 6.41562 82 H 4 S Val( 1S) 0.81985 -0.05500 83 H 4 S Ryd( 2S) 0.00306 0.63047 84 H 4 S Ryd( 3S) 0.00005 1.93602 85 H 4 px Ryd( 2p) 0.00009 1.87865 86 H 4 py Ryd( 2p) 0.00077 2.69248 87 H 4 pz Ryd( 2p) 0.00010 1.61045 88 H 5 S Val( 1S) 0.82429 -0.06336 89 H 5 S Ryd( 2S) 0.00076 0.51360 90 H 5 S Ryd( 3S) 0.00007 2.05532 91 H 5 px Ryd( 2p) 0.00050 2.55422 92 H 5 py Ryd( 2p) 0.00031 2.02906 93 H 5 pz Ryd( 2p) 0.00029 1.60484 WARNING: Population inversion found on atom C 1 Population inversion found on atom O 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.15759 1.99951 3.81160 0.03130 5.84241 O 2 -0.08914 1.99961 6.05392 0.03561 8.08914 O 3 -0.41832 1.99993 6.39983 0.01857 8.41832 H 4 0.17608 0.00000 0.81985 0.00407 0.82392 H 5 0.17379 0.00000 0.82429 0.00192 0.82621 ======================================================================= * Total * -0.00000 5.99905 17.90949 0.09146 24.00000 Natural Population -------------------------------------------------------- Core 5.99905 ( 99.9841% of 6) Valence 17.90949 ( 99.4972% of 18) Natural Minimal Basis 23.90854 ( 99.6189% of 24) Natural Rydberg Basis 0.09146 ( 0.3811% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.06)2p( 2.75)3S( 0.01)3p( 0.01)4p( 0.01) O 2 [core]2S( 1.60)2p( 4.46)3S( 0.01)3d( 0.02)4p( 0.01) O 3 [core]2S( 1.88)2p( 4.52)3p( 0.01) H 4 1S( 0.82) H 5 1S( 0.82) 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 23.59345 0.40655 3 5 0 4 1 1 0.40 2(2) 1.90 23.37513 0.62487 3 5 0 4 1 1 0.51 3(3) 1.90 23.59345 0.40655 3 5 0 4 1 1 0.40 4(1) 1.80 23.59345 0.40655 3 5 0 4 1 1 0.40 5(2) 1.80 23.37513 0.62487 3 5 0 4 1 1 0.51 6(3) 1.80 23.59345 0.40655 3 5 0 4 1 1 0.40 7(1) 1.70 23.59345 0.40655 3 5 0 4 1 1 0.40 8(2) 1.70 23.37513 0.62487 3 5 0 4 1 1 0.51 9(3) 1.70 23.59345 0.40655 3 5 0 4 1 1 0.40 10(1) 1.60 23.59345 0.40655 3 5 0 4 0 1 0.40 11(2) 1.60 23.59345 0.40655 3 5 0 4 0 1 0.40 12(1) 1.50 23.59345 0.40655 3 5 0 4 0 1 0.40 13(2) 1.50 23.59345 0.40655 3 5 0 4 0 1 0.40 14(1) 1.60 23.59345 0.40655 3 5 0 4 0 1 0.40 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99904 ( 99.984% of 6) Valence Lewis 17.59440 ( 97.747% of 18) ================== ============================ Total Lewis 23.59345 ( 98.306% of 24) ----------------------------------------------------- Valence non-Lewis 0.36902 ( 1.538% of 24) Rydberg non-Lewis 0.03754 ( 0.156% of 24) ================== ============================ Total non-Lewis 0.40655 ( 1.694% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99845) BD ( 1) C 1 - O 2 ( 30.95%) 0.5563* C 1 s( 29.19%)p 2.42( 70.65%)d 0.01( 0.16%) 0.0000 0.5361 -0.0655 0.0131 0.0000 -0.7248 0.0821 -0.0046 0.0028 0.4139 -0.0560 0.0048 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0312 0.0047 0.0000 0.0000 0.0000 0.0000 0.0159 -0.0039 -0.0185 0.0041 ( 69.05%) 0.8310* O 2 s( 39.09%)p 1.55( 60.49%)d 0.01( 0.42%) 0.0000 0.6249 -0.0204 -0.0016 0.0002 0.6553 -0.0089 0.0046 0.0008 -0.4187 -0.0091 -0.0025 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0539 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0141 -0.0002 -0.0331 0.0005 2. (1.99821) BD ( 2) C 1 - O 2 ( 31.32%) 0.5596* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 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 0.9985 0.0348 0.0141 0.0060 0.0000 0.0000 -0.0298 -0.0006 0.0242 0.0115 0.0000 0.0000 0.0000 0.0000 ( 68.68%) 0.8287* O 2 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 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 0.9987 0.0033 -0.0018 -0.0002 0.0000 0.0000 0.0312 0.0006 -0.0401 0.0007 0.0000 0.0000 0.0000 0.0000 3. (1.99493) BD ( 1) C 1 - H 4 ( 59.41%) 0.7708* C 1 s( 36.24%)p 1.76( 63.71%)d 0.00( 0.05%) -0.0001 -0.6016 -0.0210 0.0028 0.0001 0.0149 0.0137 -0.0052 0.0003 0.7978 -0.0032 -0.0101 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0193 -0.0054 0.0061 -0.0022 ( 40.59%) 0.6371* H 4 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0062 0.0003 -0.0019 -0.0289 0.0000 4. (1.98233) BD ( 1) C 1 - H 5 ( 58.78%) 0.7667* C 1 s( 34.84%)p 1.87( 65.10%)d 0.00( 0.05%) -0.0004 0.5901 0.0127 -0.0026 0.0000 0.6809 -0.0031 -0.0070 0.0010 0.4327 0.0084 -0.0076 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0201 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0037 -0.0025 -0.0082 -0.0003 ( 41.22%) 0.6420* H 5 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0018 -0.0003 -0.0242 -0.0150 0.0000 5. (1.98973) BD ( 1) O 2 - O 3 ( 62.56%) 0.7909* O 2 s( 21.95%)p 3.55( 77.82%)d 0.01( 0.24%) 0.0000 0.4671 -0.0356 0.0011 -0.0003 -0.7446 0.0538 -0.0021 0.0022 -0.4698 -0.0091 -0.0035 0.0060 0.0000 0.0000 0.0000 0.0000 0.0360 0.0032 0.0000 0.0000 0.0000 0.0000 -0.0058 0.0019 -0.0319 0.0024 ( 37.44%) 0.6119* O 3 s( 9.70%)p 9.29( 90.12%)d 0.02( 0.18%) 0.0000 0.3027 -0.0723 0.0103 0.0000 0.8269 -0.0707 -0.0109 0.0000 0.4591 -0.0394 -0.0019 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0319 0.0024 0.0000 0.0000 0.0000 0.0000 0.0190 0.0036 -0.0211 -0.0021 6. (1.99951) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0002 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 0.0000 -0.0000 -0.0000 -0.0000 7. (1.99961) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 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 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 8. (1.99993) CR ( 1) O 3 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 -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 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 9. (1.97352) LP ( 1) O 2 s( 39.04%)p 1.56( 60.85%)d 0.00( 0.12%) -0.0001 0.6240 0.0309 0.0003 0.0000 -0.0981 0.0042 -0.0046 -0.0038 0.7734 0.0254 -0.0046 0.0034 0.0000 0.0000 0.0000 0.0000 0.0134 0.0001 0.0000 0.0000 0.0000 0.0000 0.0261 -0.0030 0.0173 0.0004 10. (1.99291) LP ( 1) O 3 s( 79.20%)p 0.26( 20.80%)d 0.00( 0.01%) -0.0001 0.8898 0.0123 0.0007 -0.0000 -0.0740 0.0110 0.0027 -0.0021 -0.4498 -0.0031 0.0018 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0054 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0050 -0.0013 0.0010 0.0010 11. (1.97863) LP ( 2) O 3 s( 11.60%)p 7.62( 88.37%)d 0.00( 0.03%) -0.0001 0.3405 -0.0079 -0.0053 0.0000 -0.5488 -0.0081 0.0001 -0.0000 0.7630 0.0157 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0131 0.0005 0.0032 -0.0008 12. (1.68570) LP ( 3) O 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 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 0.9997 0.0141 0.0035 -0.0003 0.0000 0.0000 0.0198 -0.0013 0.0091 -0.0004 0.0000 0.0000 0.0000 0.0000 13. (0.00903) RY*( 1) C 1 s( 37.30%)p 1.54( 57.54%)d 0.14( 5.16%) -0.0000 0.0366 0.6002 0.1070 0.0031 -0.0831 -0.7350 0.0748 -0.0618 0.0622 0.0987 -0.0641 0.0338 -0.0000 -0.0000 -0.0000 -0.0000 -0.0664 0.0317 -0.0000 -0.0000 -0.0000 -0.0000 -0.2136 0.0147 -0.0096 -0.0144 14. (0.00372) RY*( 2) C 1 s( 0.00%)p 1.00( 82.06%)d 0.22( 17.94%) 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 -0.0193 0.8910 0.1293 -0.0979 0.0000 0.0000 0.3493 0.1998 -0.1242 0.0448 0.0000 0.0000 0.0000 0.0000 15. (0.00228) RY*( 3) C 1 s( 3.56%)p23.89( 85.06%)d 3.19( 11.38%) -0.0000 0.0176 0.1139 0.1476 -0.0229 -0.0382 0.1742 0.0694 -0.2394 0.0092 0.8388 -0.1814 -0.1421 0.0000 0.0000 0.0000 0.0000 0.1411 0.0218 0.0000 0.0000 0.0000 0.0000 0.2837 0.0600 0.0473 0.0842 16. (0.00041) RY*( 4) C 1 s( 0.89%)p44.00( 39.11%)d67.50( 60.00%) -0.0000 -0.0009 0.0219 0.0899 0.0180 -0.0081 -0.1839 -0.1610 0.3377 -0.0082 -0.1051 -0.0328 -0.4528 0.0000 0.0000 0.0000 0.0000 0.1665 0.0569 0.0000 0.0000 0.0000 0.0000 0.4901 0.2153 -0.3445 -0.4047 17. (0.00008) RY*( 5) C 1 s( 49.86%)p 0.66( 32.83%)d 0.35( 17.31%) 18. (0.00007) RY*( 6) C 1 s( 35.80%)p 1.67( 59.82%)d 0.12( 4.39%) 19. (0.00000) RY*( 7) C 1 s( 98.65%)p 0.01( 1.12%)d 0.00( 0.24%) 20. (0.00000) RY*( 8) C 1 s( 0.31%)p99.99( 99.41%)d 0.90( 0.28%) 21. (0.00000) RY*( 9) C 1 s( 2.18%)p29.34( 63.89%)d15.58( 33.93%) 22. (0.00000) RY*(10) C 1 s( 8.07%)p 6.86( 55.38%)d 4.53( 36.55%) 23. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*(13) C 1 s( 5.57%)p 1.64( 9.14%)d15.32( 85.29%) 26. (0.00000) RY*(14) C 1 s( 2.14%)p 0.26( 0.55%)d45.51( 97.31%) 27. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 13.03%)d 6.67( 86.97%) 28. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 3.54%)d27.28( 96.46%) 29. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 1.35%)d72.97( 98.65%) 30. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 31. (0.00000) RY*(19) C 1 s( 28.10%)p 1.72( 48.45%)d 0.83( 23.44%) 32. (0.00000) RY*(20) C 1 s( 1.85%)p 1.49( 2.77%)d51.48( 95.38%) 33. (0.00000) RY*(21) C 1 s( 8.18%)p 4.36( 35.66%)d 6.86( 56.16%) 34. (0.00000) RY*(22) C 1 s( 17.27%)p 0.57( 9.80%)d 4.22( 72.92%) 35. (0.00513) RY*( 1) O 2 s( 26.30%)p 1.34( 35.22%)d 1.46( 38.49%) -0.0000 0.0144 0.5111 0.0388 -0.0024 0.0306 0.2268 -0.1143 -0.0632 -0.0374 0.5299 0.0239 -0.0055 0.0000 0.0000 0.0000 0.0000 0.2820 -0.0147 0.0000 0.0000 0.0000 0.0000 -0.5350 -0.0585 0.1224 0.0222 36. (0.00310) RY*( 2) O 2 s( 0.00%)p 1.00( 7.98%)d11.53( 92.02%) 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 -0.0131 -0.2803 -0.0293 0.0130 0.0000 0.0000 0.8892 0.0679 0.3442 -0.0799 0.0000 0.0000 0.0000 0.0000 37. (0.00243) RY*( 3) O 2 s( 0.03%)p99.99( 57.23%)d99.99( 42.74%) 0.0000 0.0133 -0.0009 -0.0129 -0.0003 0.0336 -0.0200 -0.3183 -0.0054 0.0224 -0.6680 -0.1429 0.0477 0.0000 0.0000 0.0000 0.0000 0.4436 0.1106 0.0000 0.0000 0.0000 0.0000 -0.4219 0.1628 -0.1156 0.0221 38. (0.00106) RY*( 4) O 2 s( 6.21%)p14.55( 90.36%)d 0.55( 3.44%) -0.0000 0.0211 0.2413 -0.0583 0.0018 -0.0361 -0.9210 -0.1620 0.0262 -0.0361 0.1443 0.0122 -0.0691 -0.0000 -0.0000 -0.0000 -0.0000 0.1522 -0.0031 -0.0000 -0.0000 -0.0000 -0.0000 0.0840 -0.0109 -0.0350 -0.0528 39. (0.00045) RY*( 5) O 2 s( 38.27%)p 0.57( 21.66%)d 1.05( 40.07%) -0.0000 0.0186 -0.4321 0.4423 0.0056 -0.0163 -0.2109 -0.0999 0.0709 0.0156 0.0428 0.3911 0.0426 -0.0000 -0.0000 -0.0000 -0.0000 -0.2681 -0.0173 -0.0000 -0.0000 -0.0000 -0.0000 -0.4759 0.0553 0.3131 -0.0308 40. (0.00005) RY*( 6) O 2 s( 3.40%)p 7.02( 23.91%)d21.35( 72.68%) 41. (0.00002) RY*( 7) O 2 s( 20.83%)p 1.14( 23.71%)d 2.66( 55.46%) 42. (0.00000) RY*( 8) O 2 s( 18.02%)p 4.08( 73.45%)d 0.47( 8.53%) 43. (0.00000) RY*( 9) O 2 s( 0.79%)p99.99( 95.94%)d 4.11( 3.27%) 44. (0.00000) RY*(10) O 2 s( 0.00%)p 1.00( 90.98%)d 0.10( 9.02%) 45. (0.00000) RY*(11) O 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 46. (0.00000) RY*(12) O 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 47. (0.00001) RY*(13) O 2 s( 82.95%)p 0.04( 3.17%)d 0.17( 13.89%) 48. (0.00000) RY*(14) O 2 s( 0.02%)p99.99( 1.70%)d99.99( 98.28%) 49. (0.00000) RY*(15) O 2 s( 1.27%)p58.02( 73.72%)d19.68( 25.00%) 50. (0.00000) RY*(16) O 2 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 51. (0.00000) RY*(17) O 2 s( 0.00%)p 1.00( 1.29%)d76.31( 98.71%) 52. (0.00000) RY*(18) O 2 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 53. (0.00000) RY*(19) O 2 s( 0.90%)p99.99( 97.79%)d 1.47( 1.32%) 54. (0.00000) RY*(20) O 2 s( 0.92%)p 1.97( 1.80%)d99.99( 97.28%) 55. (0.00000) RY*(21) O 2 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.02%) 56. (0.00000) RY*(22) O 2 s( 0.06%)p18.71( 1.18%)d99.99( 98.76%) 57. (0.00277) RY*( 1) O 3 s( 26.32%)p 2.43( 63.99%)d 0.37( 9.69%) -0.0000 0.0067 0.4298 0.2800 0.0037 0.0258 0.4370 -0.0707 0.0323 0.0321 -0.6161 0.2463 0.0295 0.0000 0.0000 0.0000 0.0000 0.0916 0.0256 0.0000 0.0000 0.0000 0.0000 -0.2916 0.0062 0.0508 -0.0146 58. (0.00162) RY*( 2) O 3 s( 0.00%)p 1.00( 83.26%)d 0.20( 16.74%) 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 -0.0028 0.8837 -0.2260 0.0240 0.0000 0.0000 -0.3691 0.0147 -0.1758 -0.0017 0.0000 0.0000 0.0000 0.0000 59. (0.00051) RY*( 3) O 3 s( 51.00%)p 0.85( 43.55%)d 0.11( 5.46%) -0.0000 0.0119 0.3483 0.6232 -0.0084 0.0453 0.1967 0.3704 0.0191 0.0328 0.4692 -0.1876 0.0271 0.0000 0.0000 0.0000 0.0000 -0.1358 0.1038 0.0000 0.0000 0.0000 0.0000 0.1454 -0.0507 -0.0102 -0.0390 60. (0.00012) RY*( 4) O 3 s( 22.69%)p 2.60( 58.90%)d 0.81( 18.42%) 0.0000 -0.0165 -0.2122 0.4261 -0.0036 -0.0664 -0.5561 0.2055 0.0897 -0.0331 -0.3620 0.2844 0.1096 0.0000 0.0000 0.0000 0.0000 -0.1388 0.1974 0.0000 0.0000 0.0000 0.0000 0.1444 -0.0819 -0.3027 0.0819 61. (0.00000) RY*( 5) O 3 s( 12.90%)p 6.62( 85.32%)d 0.14( 1.79%) 62. (0.00000) RY*( 6) O 3 s( 0.35%)p99.99( 99.50%)d 0.43( 0.15%) 63. (0.00001) RY*( 7) O 3 s( 2.49%)p 1.04( 2.58%)d38.16( 94.93%) 64. (0.00000) RY*( 8) O 3 s( 1.68%)p58.42( 98.01%)d 0.18( 0.31%) 65. (0.00000) RY*( 9) O 3 s( 0.86%)p99.99( 99.03%)d 0.13( 0.11%) 66. (0.00000) RY*(10) O 3 s( 53.91%)p 0.69( 37.28%)d 0.16( 8.81%) 67. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 68. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 69. (0.00000) RY*(13) O 3 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.01%) 70. (0.00000) RY*(14) O 3 s( 3.48%)p 0.49( 1.72%)d27.23( 94.80%) 71. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 14.11%)d 6.09( 85.89%) 72. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 73. (0.00000) RY*(17) O 3 s( 0.00%)p 1.00( 2.67%)d36.49( 97.33%) 74. (0.00000) RY*(18) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 75. (0.00000) RY*(19) O 3 s( 20.01%)p 0.23( 4.68%)d 3.76( 75.30%) 76. (0.00000) RY*(20) O 3 s( 0.58%)p 0.51( 0.30%)d99.99( 99.12%) 77. (0.00000) RY*(21) O 3 s( 3.09%)p 1.71( 5.28%)d29.68( 91.63%) 78. (0.00000) RY*(22) O 3 s( 0.16%)p 3.56( 0.58%)d99.99( 99.25%) 79. (0.00310) RY*( 1) H 4 s( 99.70%)p 0.00( 0.30%) -0.0048 0.9985 -0.0004 0.0275 -0.0475 0.0000 80. (0.00011) RY*( 2) H 4 s( 0.05%)p99.99( 99.95%) 0.0196 -0.0081 -0.0052 -0.7812 -0.6239 -0.0000 81. (0.00010) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 82. (0.00005) RY*( 4) H 4 s( 95.20%)p 0.05( 4.80%) 83. (0.00004) RY*( 5) H 4 s( 5.13%)p18.48( 94.87%) 84. (0.00077) RY*( 1) H 5 s( 98.96%)p 0.01( 1.04%) -0.0033 0.9948 0.0004 -0.0903 0.0476 0.0000 85. (0.00029) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 86. (0.00011) RY*( 3) H 5 s( 4.16%)p23.05( 95.84%) 0.0196 -0.0260 0.2013 0.2176 0.9545 0.0000 87. (0.00007) RY*( 4) H 5 s( 95.38%)p 0.05( 4.62%) 88. (0.00001) RY*( 5) H 5 s( 1.58%)p62.12( 98.42%) 89. (0.01245) BD*( 1) C 1 - O 2 ( 69.05%) 0.8310* C 1 s( 29.19%)p 2.42( 70.65%)d 0.01( 0.16%) 0.0000 0.5361 -0.0655 0.0131 0.0000 -0.7248 0.0821 -0.0046 0.0028 0.4139 -0.0560 0.0048 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0312 0.0047 0.0000 0.0000 0.0000 0.0000 0.0159 -0.0039 -0.0185 0.0041 ( 30.95%) -0.5563* O 2 s( 39.09%)p 1.55( 60.49%)d 0.01( 0.42%) 0.0000 0.6249 -0.0204 -0.0016 0.0002 0.6553 -0.0089 0.0046 0.0008 -0.4187 -0.0091 -0.0025 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0539 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0141 -0.0002 -0.0331 0.0005 90. (0.30726) BD*( 2) C 1 - O 2 ( 68.68%) 0.8287* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 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 0.9985 0.0348 0.0141 0.0060 0.0000 0.0000 -0.0298 -0.0006 0.0242 0.0115 0.0000 0.0000 0.0000 0.0000 ( 31.32%) -0.5596* O 2 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 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 0.9987 0.0033 -0.0018 -0.0002 0.0000 0.0000 0.0312 0.0006 -0.0401 0.0007 0.0000 0.0000 0.0000 0.0000 91. (0.01819) BD*( 1) C 1 - H 4 ( 40.59%) 0.6371* C 1 s( 36.24%)p 1.76( 63.71%)d 0.00( 0.05%) 0.0001 0.6016 0.0210 -0.0028 -0.0001 -0.0149 -0.0137 0.0052 -0.0003 -0.7978 0.0032 0.0101 0.0028 -0.0000 -0.0000 -0.0000 -0.0000 0.0066 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0193 0.0054 -0.0061 0.0022 ( 59.41%) -0.7708* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0062 -0.0003 0.0019 0.0289 -0.0000 92. (0.01335) BD*( 1) C 1 - H 5 ( 41.22%) 0.6420* C 1 s( 34.84%)p 1.87( 65.10%)d 0.00( 0.05%) 0.0004 -0.5901 -0.0127 0.0026 -0.0000 -0.6809 0.0031 0.0070 -0.0010 -0.4327 -0.0084 0.0076 0.0016 -0.0000 -0.0000 -0.0000 -0.0000 -0.0201 0.0045 -0.0000 -0.0000 -0.0000 -0.0000 -0.0037 0.0025 0.0082 0.0003 ( 58.78%) -0.7667* H 5 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0018 0.0003 0.0242 0.0150 -0.0000 93. (0.01777) BD*( 1) O 2 - O 3 ( 37.44%) 0.6119* O 2 s( 21.95%)p 3.55( 77.82%)d 0.01( 0.24%) -0.0000 -0.4671 0.0356 -0.0011 0.0003 0.7446 -0.0538 0.0021 -0.0022 0.4698 0.0091 0.0035 -0.0060 -0.0000 -0.0000 -0.0000 -0.0000 -0.0360 -0.0032 -0.0000 -0.0000 -0.0000 -0.0000 0.0058 -0.0019 0.0319 -0.0024 ( 62.56%) -0.7909* O 3 s( 9.70%)p 9.29( 90.12%)d 0.02( 0.18%) -0.0000 -0.3027 0.0723 -0.0103 -0.0000 -0.8269 0.0707 0.0109 -0.0000 -0.4591 0.0394 0.0019 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0319 -0.0024 -0.0000 -0.0000 -0.0000 -0.0000 -0.0190 -0.0036 0.0211 0.0021 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 - O 2 90.0 148.6 90.0 150.5 1.9 90.0 326.6 2.0 2. BD ( 2) C 1 - O 2 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) O 2 - O 3 90.0 209.3 90.0 214.6 5.3 -- -- -- 9. LP ( 1) O 2 -- -- 90.0 97.3 -- -- -- -- 11. LP ( 2) O 3 -- -- 90.0 125.5 -- -- -- -- 12. LP ( 3) O 3 -- -- 0.0 0.0 -- -- -- -- 90. BD*( 2) C 1 - O 2 90.0 148.6 0.0 0.0 90.0 0.0 0.0 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 - O 2 / 57. RY*( 1) O 3 0.66 2.06 0.033 1. BD ( 1) C 1 - O 2 / 59. RY*( 3) O 3 0.65 1.93 0.032 2. BD ( 2) C 1 - O 2 / 58. RY*( 2) O 3 1.51 1.48 0.042 2. BD ( 2) C 1 - O 2 / 90. BD*( 2) C 1 - O 2 3.03 0.37 0.032 3. BD ( 1) C 1 - H 4 / 37. RY*( 3) O 2 0.54 2.14 0.030 4. BD ( 1) C 1 - H 5 / 37. RY*( 3) O 2 0.93 2.14 0.040 4. BD ( 1) C 1 - H 5 / 93. BD*( 1) O 2 - O 3 6.70 0.79 0.065 5. BD ( 1) O 2 - O 3 / 15. RY*( 3) C 1 3.31 2.15 0.075 5. BD ( 1) O 2 - O 3 / 91. BD*( 1) C 1 - H 4 0.92 1.22 0.030 5. BD ( 1) O 2 - O 3 / 92. BD*( 1) C 1 - H 5 1.64 1.22 0.040 6. CR ( 1) C 1 / 38. RY*( 4) O 2 0.54 11.28 0.069 6. CR ( 1) C 1 / 93. BD*( 1) O 2 - O 3 0.79 10.35 0.081 7. CR ( 1) O 2 / 13. RY*( 1) C 1 2.54 19.96 0.201 7. CR ( 1) O 2 / 17. RY*( 5) C 1 0.54 20.82 0.095 7. CR ( 1) O 2 / 93. BD*( 1) O 2 - O 3 0.79 19.28 0.111 8. CR ( 1) O 3 / 89. BD*( 1) C 1 - O 2 0.96 19.44 0.122 9. LP ( 1) O 2 / 13. RY*( 1) C 1 5.50 1.50 0.081 9. LP ( 1) O 2 / 57. RY*( 1) O 3 1.13 1.60 0.038 9. LP ( 1) O 2 / 91. BD*( 1) C 1 - H 4 4.52 0.98 0.060 9. LP ( 1) O 2 / 92. BD*( 1) C 1 - H 5 3.07 0.98 0.049 10. LP ( 1) O 3 / 37. RY*( 3) O 2 0.52 2.31 0.031 10. LP ( 1) O 3 / 38. RY*( 4) O 2 1.06 1.89 0.040 10. LP ( 1) O 3 / 89. BD*( 1) C 1 - O 2 2.45 1.23 0.049 11. LP ( 2) O 3 / 35. RY*( 1) O 2 2.16 1.32 0.048 11. LP ( 2) O 3 / 89. BD*( 1) C 1 - O 2 5.64 0.79 0.060 11. LP ( 2) O 3 / 92. BD*( 1) C 1 - H 5 0.72 0.68 0.020 12. LP ( 3) O 3 / 36. RY*( 2) O 2 2.01 1.77 0.058 12. LP ( 3) O 3 / 44. RY*( 10) O 2 0.66 0.95 0.024 12. LP ( 3) O 3 / 90. BD*( 2) C 1 - O 2 41.23 0.15 0.071 90. BD*( 2) C 1 - O 2 / 14. RY*( 2) C 1 3.45 0.80 0.119 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O2) 1. BD ( 1) C 1 - O 2 1.99845 -1.10600 57(v),59(v) 2. BD ( 2) C 1 - O 2 1.99821 -0.48122 90(g),58(v) 3. BD ( 1) C 1 - H 4 1.99493 -0.61621 37(v) 4. BD ( 1) C 1 - H 5 1.98233 -0.61568 93(v),37(v) 5. BD ( 1) O 2 - O 3 1.98973 -0.88588 15(v),92(v),91(v) 6. CR ( 1) C 1 1.99951 -10.18175 93(v),38(v) 7. CR ( 1) O 2 1.99961 -19.11035 13(v),93(g),17(v) 8. CR ( 1) O 3 1.99993 -19.00216 89(v) 9. LP ( 1) O 2 1.97352 -0.65187 13(v),91(v),92(v),57(v) 10. LP ( 1) O 3 1.99291 -0.79057 89(v),38(v),37(v) 11. LP ( 2) O 3 1.97863 -0.34806 89(v),35(v),92(r) 12. LP ( 3) O 3 1.68570 -0.26715 90(v),36(v),44(v) 13. RY*( 1) C 1 0.00903 0.84602 14. RY*( 2) C 1 0.00372 0.68747 15. RY*( 3) C 1 0.00228 1.26096 16. RY*( 4) C 1 0.00041 1.39736 17. RY*( 5) C 1 0.00008 1.70737 18. RY*( 6) C 1 0.00007 0.51786 19. RY*( 7) C 1 0.00000 22.08968 20. RY*( 8) C 1 0.00000 2.21657 21. RY*( 9) C 1 0.00000 1.45496 22. RY*( 10) C 1 0.00000 2.73611 23. RY*( 11) C 1 0.00000 2.23309 24. RY*( 12) C 1 0.00000 0.60253 25. RY*( 13) C 1 0.00000 2.76875 26. RY*( 14) C 1 0.00000 2.48457 27. RY*( 15) C 1 0.00000 2.37223 28. RY*( 16) C 1 0.00000 1.80439 29. RY*( 17) C 1 0.00000 2.55119 30. RY*( 18) C 1 0.00000 1.56777 31. RY*( 19) C 1 0.00000 0.91247 32. RY*( 20) C 1 0.00000 2.56169 33. RY*( 21) C 1 0.00000 2.36622 34. RY*( 22) C 1 0.00000 2.18571 35. RY*( 1) O 2 0.00513 0.96792 36. RY*( 2) O 2 0.00310 1.50148 37. RY*( 3) O 2 0.00243 1.52340 38. RY*( 4) O 2 0.00106 1.10218 39. RY*( 5) O 2 0.00045 1.30386 40. RY*( 6) O 2 0.00005 1.69695 41. RY*( 7) O 2 0.00002 1.50835 42. RY*( 8) O 2 0.00000 0.87322 43. RY*( 9) O 2 0.00000 4.74825 44. RY*( 10) O 2 0.00000 0.68748 45. RY*( 11) O 2 0.00000 0.65369 46. RY*( 12) O 2 0.00000 4.80840 47. RY*( 13) O 2 0.00001 2.25855 48. RY*( 14) O 2 0.00000 6.91206 49. RY*( 15) O 2 0.00000 0.93389 50. RY*( 16) O 2 0.00000 6.57990 51. RY*( 17) O 2 0.00000 1.43311 52. RY*( 18) O 2 0.00000 6.60228 53. RY*( 19) O 2 0.00000 5.28839 54. RY*( 20) O 2 0.00000 6.70573 55. RY*( 21) O 2 0.00000 48.95532 56. RY*( 22) O 2 0.00000 6.68327 57. RY*( 1) O 3 0.00277 0.95090 58. RY*( 2) O 3 0.00162 0.99524 59. RY*( 3) O 3 0.00051 0.82302 60. RY*( 4) O 3 0.00012 1.39591 61. RY*( 5) O 3 0.00000 0.77159 62. RY*( 6) O 3 0.00000 5.06698 63. RY*( 7) O 3 0.00001 2.39301 64. RY*( 8) O 3 0.00000 0.57529 65. RY*( 9) O 3 0.00000 4.86906 66. RY*( 10) O 3 0.00000 1.17692 67. RY*( 11) O 3 0.00000 0.63861 68. RY*( 12) O 3 0.00000 4.81132 69. RY*( 13) O 3 0.00000 49.58572 70. RY*( 14) O 3 0.00000 6.48829 71. RY*( 15) O 3 0.00000 2.12439 72. RY*( 16) O 3 0.00000 6.45097 73. RY*( 17) O 3 0.00000 2.13664 74. RY*( 18) O 3 0.00000 6.26449 75. RY*( 19) O 3 0.00000 2.36353 76. RY*( 20) O 3 0.00000 6.71000 77. RY*( 21) O 3 0.00000 2.27601 78. RY*( 22) O 3 0.00000 6.45619 79. RY*( 1) H 4 0.00310 0.62868 80. RY*( 2) H 4 0.00011 2.12770 81. RY*( 3) H 4 0.00010 1.61045 82. RY*( 4) H 4 0.00005 2.04738 83. RY*( 5) H 4 0.00004 2.32915 84. RY*( 1) H 5 0.00077 0.53712 85. RY*( 2) H 5 0.00029 1.60484 86. RY*( 3) H 5 0.00011 2.25296 87. RY*( 4) H 5 0.00007 1.98335 88. RY*( 5) H 5 0.00001 2.37592 89. BD*( 1) C 1 - O 2 0.01245 0.43916 90. BD*( 2) C 1 - O 2 0.30726 -0.11331 14(g) 91. BD*( 1) C 1 - H 4 0.01819 0.33145 92. BD*( 1) C 1 - H 5 0.01335 0.33037 93. BD*( 1) O 2 - O 3 0.01777 0.17278 ------------------------------- Total Lewis 23.59345 ( 98.3060%) Valence non-Lewis 0.36902 ( 1.5376%) Rydberg non-Lewis 0.03754 ( 0.1564%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C1H2O2\ESSELMAN\07-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\CH2O2 form aldehyde-O-oxide\\0,1\C\O,1,1.253621687\O,2,1.351334077,1,119.2466171\ H,1,1.084803493,2,119.3687043,3,0.,0\H,1,1.082307948,2,115.2986422,3,1 80.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-189.6491856\RMSD=4.465e -09\Dipole=-0.7860869,0.,-1.5395548\Quadrupole=-0.1620172,-0.4130816,0 .5750988,0.,-0.2311866,0.\PG=CS [SG(C1H2O2)]\\@ The archive entry for this job was punched. I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 1 minutes 17.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 21:29:49 2026.