Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385402/Gau-1205.inp" -scrdir="/scratch/webmo-1704971/385402/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1206. 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 4-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 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 H 2 B2 1 A1 O 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.34526 B2 0.9721 B3 1.19809 B4 1.09737 A1 107.63624 A2 125.08728 A3 109.78866 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 1.345256 3 1 0 0.926412 0.000000 1.639776 4 8 0 0.980368 0.000000 -0.688689 5 1 0 -1.032570 0.000000 -0.371517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.345256 0.000000 3 H 1.883376 0.972101 0.000000 4 O 1.198088 2.257887 2.329091 0.000000 5 H 1.097372 2.003375 2.807652 2.037773 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 0.000000 0.421593 -0.000000 2 8 0 -1.028634 -0.445371 0.000000 3 1 0 -0.656800 -1.343547 0.000000 4 8 0 1.158406 0.115799 -0.000000 5 1 0 -0.381374 1.450563 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 77.8034091 12.0586599 10.4404991 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 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 **** 4 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 **** 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 70.2127825607 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= 9.93D-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) = -189.831900399 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0032 ********************************************************************** 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 -- -19.19523 -19.13891 -10.32202 -1.13264 -1.04744 Alpha occ. eigenvalues -- -0.68225 -0.53751 -0.50737 -0.46673 -0.42548 Alpha occ. eigenvalues -- -0.35017 -0.30908 Alpha virt. eigenvalues -- -0.02435 -0.00128 0.02054 0.04899 0.05761 Alpha virt. eigenvalues -- 0.10822 0.14181 0.16254 0.18404 0.18469 Alpha virt. eigenvalues -- 0.22368 0.22676 0.25220 0.25567 0.28033 Alpha virt. eigenvalues -- 0.30549 0.40463 0.48008 0.49652 0.49879 Alpha virt. eigenvalues -- 0.60454 0.63519 0.65617 0.77984 0.79233 Alpha virt. eigenvalues -- 0.83054 0.94303 1.00257 1.03343 1.03782 Alpha virt. eigenvalues -- 1.07834 1.08275 1.21450 1.24166 1.28087 Alpha virt. eigenvalues -- 1.41969 1.45827 1.47147 1.51953 1.64666 Alpha virt. eigenvalues -- 1.70119 1.73453 1.88705 1.94344 1.95027 Alpha virt. eigenvalues -- 2.13408 2.14871 2.19513 2.37258 2.45668 Alpha virt. eigenvalues -- 2.59200 2.68742 2.74240 2.75186 2.95110 Alpha virt. eigenvalues -- 3.19747 3.29395 3.30044 3.31823 3.43547 Alpha virt. eigenvalues -- 3.73782 3.90319 4.91485 4.99892 5.06033 Alpha virt. eigenvalues -- 5.35448 5.70371 6.05588 6.72235 6.77004 Alpha virt. eigenvalues -- 6.81574 6.91458 6.93402 7.01298 7.08221 Alpha virt. eigenvalues -- 7.17069 7.23667 7.28958 24.05176 49.85636 Alpha virt. eigenvalues -- 49.91848 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19523 -19.13891 -10.32202 -1.13264 -1.04744 1 1 C 1S 0.00003 -0.00000 0.56305 -0.06547 -0.02917 2 2S -0.00012 0.00000 0.46300 -0.09957 -0.04396 3 2PX -0.00006 0.00027 -0.00046 0.01174 0.11602 4 2PY -0.00007 -0.00006 -0.00066 -0.04599 0.00535 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00064 0.00075 0.02129 0.26026 0.11523 7 3PX -0.00071 -0.00022 0.00367 0.00562 0.13678 8 3PY -0.00052 -0.00000 -0.00118 -0.06066 0.01029 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00852 0.00941 0.00816 -0.00306 0.02773 11 4PX -0.00169 0.00319 0.00443 -0.00828 0.01556 12 4PY -0.00288 -0.00332 -0.00320 0.01698 0.00604 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00117 -0.00097 -0.00099 0.01592 -0.00147 15 5PX 0.00096 -0.00078 0.00070 -0.00403 0.01237 16 5PY 0.00045 -0.00019 -0.00115 -0.00324 0.00388 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00006 0.00022 -0.00121 -0.01265 -0.00397 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 0.00003 -0.00029 0.00074 0.00784 0.01176 22 6D-2 -0.00002 0.00015 -0.00030 0.00465 -0.01482 23 7D 0 -0.00114 -0.00088 -0.00273 -0.00041 -0.00388 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 -0.00063 -0.00056 0.00170 0.00476 0.00826 27 7D-2 -0.00041 0.00030 -0.00130 0.00785 -0.01913 28 2 O 1S 0.55131 0.00003 -0.00004 -0.08911 0.07145 29 2S 0.46973 0.00002 -0.00014 -0.14257 0.11463 30 2PX 0.00119 0.00002 0.00023 0.04680 -0.02265 31 2PY -0.00025 0.00004 0.00018 0.00077 0.00689 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.01387 0.00026 0.00156 0.41125 -0.33348 34 3PX 0.00014 -0.00006 -0.00020 0.07457 -0.03751 35 3PY -0.00022 -0.00018 -0.00005 0.00478 0.00901 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.01093 -0.00247 -0.00620 0.29595 -0.23816 38 4PX -0.00269 -0.00184 -0.00329 0.04264 -0.01356 39 4PY -0.00212 0.00003 -0.00260 0.01230 -0.00496 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.00233 -0.00287 0.00044 -0.00516 0.03032 42 5PX -0.00011 -0.00082 0.00020 0.00186 0.00600 43 5PY -0.00027 0.00043 0.00171 -0.00498 0.00215 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00023 -0.00002 -0.00023 -0.00347 0.00211 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 -0.00000 0.00007 0.00003 -0.00032 0.00128 49 6D-2 0.00012 0.00002 0.00028 0.00136 -0.00038 50 7D 0 0.00040 0.00016 0.00127 -0.00741 0.00542 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 -0.00047 -0.00033 -0.00003 0.00338 0.00172 54 7D-2 -0.00070 -0.00016 -0.00138 0.00632 -0.00341 55 3 H 1S 0.00003 0.00004 -0.00004 0.06715 -0.05663 56 2S -0.00059 0.00013 0.00051 0.05530 -0.04767 57 3S -0.00041 0.00133 0.00044 -0.00937 -0.00511 58 4PX 0.00042 -0.00014 -0.00001 -0.00465 0.00660 59 4PY -0.00089 -0.00002 0.00036 0.02002 -0.01468 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4 O 1S -0.00003 0.55129 -0.00011 -0.05740 -0.09204 62 2S -0.00004 0.46976 -0.00014 -0.09165 -0.14740 63 2PX -0.00003 -0.00122 -0.00070 -0.04709 -0.06144 64 2PY -0.00000 0.00025 0.00017 0.00683 0.01966 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00019 0.01384 0.00161 0.26213 0.42560 67 3PX 0.00006 -0.00036 0.00198 -0.07018 -0.08973 68 3PY -0.00001 0.00007 -0.00047 0.01057 0.02897 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4S -0.00180 -0.01215 -0.01553 0.19240 0.28276 71 4PX 0.00127 0.00325 0.00864 -0.03935 -0.03273 72 4PY 0.00088 -0.00039 -0.00197 -0.00089 0.01391 73 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 5S -0.00173 0.00090 -0.00174 0.00748 -0.02422 75 5PX 0.00051 0.00057 -0.00104 -0.00498 0.00324 76 5PY -0.00017 0.00004 0.00075 0.00101 -0.00326 77 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 6D 0 -0.00001 -0.00017 -0.00018 -0.00243 -0.00305 79 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 81 6D+2 0.00004 0.00024 0.00021 0.00410 0.00536 82 6D-2 0.00006 -0.00010 -0.00010 -0.00164 -0.00351 83 7D 0 0.00012 0.00038 0.00173 -0.00338 -0.00499 84 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 86 7D+2 -0.00023 -0.00035 -0.00229 0.00775 0.00784 87 7D-2 -0.00036 0.00005 0.00117 -0.00141 -0.00634 88 5 H 1S -0.00007 -0.00009 0.00028 0.01694 0.00450 89 2S -0.00186 -0.00093 -0.00402 0.02534 -0.00327 90 3S 0.00086 0.00127 0.00311 -0.01161 0.00024 91 4PX 0.00004 -0.00049 -0.00043 0.00150 0.00378 92 4PY 0.00040 0.00022 0.00187 -0.00521 0.00179 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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0.00000 0.00000 93 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.69320 67 3PX 0.00000 0.27614 68 3PY 0.00000 0.00000 0.35818 69 3PZ 0.00000 0.00000 0.00000 0.27326 70 4S 0.44585 0.00000 0.00000 0.00000 0.57280 71 4PX 0.00000 0.10727 0.00000 0.00000 0.00000 72 4PY 0.00000 0.00000 0.18917 0.00000 0.00000 73 4PZ 0.00000 0.00000 0.00000 0.14252 0.00000 74 5S 0.01644 0.00000 0.00000 0.00000 0.05747 75 5PX 0.00000 0.00194 0.00000 0.00000 0.00000 76 5PY 0.00000 0.00000 0.01496 0.00000 0.00000 77 5PZ 0.00000 0.00000 0.00000 0.00563 0.00000 78 6D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 79 6D+1 -0.00000 0.00000 0.00000 0.00000 -0.00000 80 6D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 81 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 82 6D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 83 7D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 84 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00000 85 7D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 86 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 87 7D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 88 5 H 1S -0.00001 -0.00002 -0.00004 -0.00000 -0.00027 89 2S -0.00067 -0.00093 -0.00138 -0.00000 -0.00121 90 3S -0.00092 -0.00005 -0.00507 -0.00000 0.00163 91 4PX 0.00000 0.00003 0.00005 0.00000 -0.00011 92 4PY -0.00002 -0.00004 0.00001 0.00000 -0.00015 93 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 71 72 73 74 75 71 4PX 0.11053 72 4PY 0.00000 0.25798 73 4PZ 0.00000 0.00000 0.19050 74 5S 0.00000 0.00000 0.00000 0.02429 75 5PX 0.00431 0.00000 0.00000 0.00000 0.00086 76 5PY 0.00000 0.03872 0.00000 0.00000 0.00000 77 5PZ 0.00000 0.00000 0.01430 0.00000 0.00000 78 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 79 6D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 80 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 81 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 82 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 83 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 84 7D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 85 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 86 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 87 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 H 1S -0.00032 -0.00188 -0.00000 0.00064 0.00002 89 2S -0.00227 -0.00787 -0.00000 0.00313 0.00004 90 3S 0.00184 -0.01594 -0.00000 0.00457 0.00115 91 4PX 0.00010 0.00028 0.00000 -0.00008 -0.00000 92 4PY -0.00020 -0.00001 0.00000 0.00005 -0.00001 93 4PZ 0.00000 0.00000 0.00023 0.00000 0.00000 76 77 78 79 80 76 5PY 0.01360 77 5PZ 0.00000 0.00299 78 6D 0 0.00000 0.00000 0.00010 79 6D+1 0.00000 0.00000 0.00000 0.00012 80 6D-1 0.00000 0.00000 -0.00000 -0.00000 0.00001 81 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 83 7D 0 0.00000 0.00000 0.00006 0.00000 -0.00000 84 7D+1 0.00000 0.00000 0.00000 0.00024 -0.00000 85 7D-1 0.00000 0.00000 -0.00000 -0.00000 0.00001 86 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 87 7D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 88 5 H 1S -0.00233 -0.00000 -0.00000 0.00000 0.00000 89 2S -0.00738 -0.00000 -0.00000 0.00000 0.00000 90 3S -0.00814 -0.00000 -0.00000 0.00000 0.00000 91 4PX -0.00001 0.00000 0.00000 0.00000 -0.00000 92 4PY 0.00000 0.00000 -0.00000 0.00000 0.00000 93 4PZ 0.00000 0.00003 -0.00000 0.00000 0.00000 81 82 83 84 85 81 6D+2 0.00028 82 6D-2 -0.00000 0.00017 83 7D 0 0.00000 -0.00000 0.00021 84 7D+1 0.00000 0.00000 0.00000 0.00227 85 7D-1 0.00000 0.00000 -0.00000 -0.00000 0.00011 86 7D+2 0.00020 -0.00000 0.00000 0.00000 0.00000 87 7D-2 -0.00000 0.00019 -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 -0.00001 0.00000 0.00000 90 3S -0.00000 -0.00001 -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 -0.00000 0.00000 -0.00000 0.00001 0.00000 86 87 88 89 90 86 7D+2 0.00088 87 7D-2 0.00000 0.00127 88 5 H 1S -0.00000 0.00002 0.08218 89 2S -0.00003 0.00012 0.08269 0.16729 90 3S 0.00000 -0.00018 0.01413 0.04274 0.03490 91 4PX 0.00000 0.00002 0.00000 0.00000 0.00000 92 4PY -0.00001 0.00002 0.00000 0.00000 0.00000 93 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 91 4PX 0.00031 92 4PY -0.00000 0.00172 93 4PZ -0.00000 0.00000 0.00025 Gross orbital populations: 1 1 1 C 1S 1.10367 2 2S 0.88476 3 2PX 0.24189 4 2PY 0.23072 5 2PZ 0.15194 6 3S 0.78744 7 3PX 0.45208 8 3PY 0.48570 9 3PZ 0.36147 10 4S 0.24213 11 4PX 0.01793 12 4PY 0.13339 13 4PZ 0.21649 14 5S 0.03434 15 5PX 0.02338 16 5PY 0.01352 17 5PZ 0.01458 18 6D 0 0.00356 19 6D+1 0.00900 20 6D-1 0.00151 21 6D+2 0.01325 22 6D-2 0.01964 23 7D 0 -0.00066 24 7D+1 0.04713 25 7D-1 0.00878 26 7D+2 0.06641 27 7D-2 0.08293 28 2 O 1S 1.08391 29 2S 0.90915 30 2PX 0.33633 31 2PY 0.27780 32 2PZ 0.36243 33 3S 1.01045 34 3PX 0.70842 35 3PY 0.61128 36 3PZ 0.74397 37 4S 0.79915 38 4PX 0.47688 39 4PY 0.34986 40 4PZ 0.60821 41 5S -0.03798 42 5PX 0.02502 43 5PY 0.00172 44 5PZ 0.04665 45 6D 0 0.00044 46 6D+1 0.00027 47 6D-1 0.00003 48 6D+2 0.00055 49 6D-2 0.00124 50 7D 0 0.00286 51 7D+1 0.00567 52 7D-1 0.00109 53 7D+2 0.00598 54 7D-2 0.00960 55 3 H 1S 0.26276 56 2S 0.34555 57 3S 0.04286 58 4PX 0.01384 59 4PY 0.02925 60 4PZ 0.01638 61 4 O 1S 1.08394 62 2S 0.90914 63 2PX 0.31567 64 2PY 0.37330 65 2PZ 0.28130 66 3S 1.01965 67 3PX 0.65875 68 3PY 0.75704 69 3PZ 0.59823 70 4S 0.86913 71 4PX 0.34007 72 4PY 0.55101 73 4PZ 0.48445 74 5S 0.05649 75 5PX 0.01242 76 5PY 0.04820 77 5PZ 0.02286 78 6D 0 0.00053 79 6D+1 0.00075 80 6D-1 0.00005 81 6D+2 0.00145 82 6D-2 0.00087 83 7D 0 0.00160 84 7D+1 0.01266 85 7D-1 0.00076 86 7D+2 0.00607 87 7D-2 0.00694 88 5 H 1S 0.27714 89 2S 0.50119 90 3S 0.08562 91 4PX 0.00420 92 4PY 0.01656 93 4PZ 0.00335 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.493839 0.277156 -0.013534 0.445821 0.443736 2 O 0.277156 7.963046 0.255419 -0.066708 -0.087971 3 H -0.013534 0.255419 0.433459 0.024328 0.010959 4 O 0.445821 -0.066708 0.024328 8.054327 -0.044429 5 H 0.443736 -0.087971 0.010959 -0.044429 0.565773 Mulliken charges: 1 1 C 0.352982 2 O -0.340943 3 H 0.289369 4 O -0.413340 5 H 0.111932 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464914 2 O -0.051574 4 O -0.413340 Electronic spatial extent (au): = 133.5305 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4932 Y= -0.3038 Z= 0.0000 Tot= 1.5238 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4351 YY= -12.8956 ZZ= -17.2440 XY= -0.0812 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9102 YY= 4.6293 ZZ= 0.2809 XY= -0.0812 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2433 YYY= -4.7727 ZZZ= 0.0000 XYY= -3.2308 XXY= -0.8370 XXZ= 0.0000 XZZ= 0.1988 YZZ= -0.4426 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.1562 YYYY= -30.6792 ZZZZ= -15.2289 XXXY= -11.5350 XXXZ= 0.0000 YYYX= -7.3572 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.8126 XXZZ= -19.7349 YYZZ= -9.6357 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.4793 N-N= 7.021278256067D+01 E-N=-5.875173496764D+02 KE= 1.892202328558D+02 Symmetry A' KE= 1.808586649643D+02 Symmetry A" KE= 8.361567891501D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.195234 29.129062 2 O -19.138914 29.128871 3 O -10.322023 15.957528 4 O -1.132640 2.566401 5 O -1.047436 2.900872 6 O -0.682251 1.853484 7 O -0.537512 1.690092 8 O -0.507372 2.515202 9 O -0.466729 1.787780 10 O -0.425484 2.324811 11 O -0.350170 2.393004 12 O -0.309079 2.363010 13 V -0.024350 1.974642 14 V -0.001279 0.585075 15 V 0.020535 0.317967 16 V 0.048989 0.291286 17 V 0.057605 0.283056 18 V 0.108222 0.854448 19 V 0.141806 0.629245 20 V 0.162536 0.556671 21 V 0.184039 0.645030 22 V 0.184691 0.566739 23 V 0.223679 0.739407 24 V 0.226764 0.699048 25 V 0.252197 0.865365 26 V 0.255668 0.567482 27 V 0.280334 1.176747 28 V 0.305487 2.029008 29 V 0.404630 1.610395 30 V 0.480080 1.317086 31 V 0.496520 1.751599 32 V 0.498791 1.415439 33 V 0.604537 1.572003 34 V 0.635193 2.220153 35 V 0.656174 1.284908 36 V 0.779845 2.475583 37 V 0.792331 1.474360 38 V 0.830543 1.727129 39 V 0.943034 1.786246 40 V 1.002565 2.757216 41 V 1.033433 2.116479 42 V 1.037822 2.444425 43 V 1.078342 2.240285 44 V 1.082753 2.653334 45 V 1.214499 2.012975 46 V 1.241657 2.871924 47 V 1.280865 2.947736 48 V 1.419695 3.916488 49 V 1.458271 2.293386 50 V 1.471465 3.396263 51 V 1.519534 3.095633 52 V 1.646656 2.588610 53 V 1.701187 2.856936 54 V 1.734526 2.683549 55 V 1.887048 2.862791 56 V 1.943436 2.816600 57 V 1.950268 3.215514 58 V 2.134080 3.991610 59 V 2.148712 3.050408 60 V 2.195128 3.534143 61 V 2.372582 3.468757 62 V 2.456683 3.847974 63 V 2.592002 4.216488 64 V 2.687424 4.450577 65 V 2.742404 6.143572 66 V 2.751855 4.180561 67 V 2.951104 4.795423 68 V 3.197467 4.998723 69 V 3.293952 5.162902 70 V 3.300444 6.086660 71 V 3.318226 6.325557 72 V 3.435469 5.908197 73 V 3.737821 6.999552 74 V 3.903194 6.452106 75 V 4.914854 11.758884 76 V 4.998922 11.770598 77 V 5.060331 11.813895 78 V 5.354475 11.901278 79 V 5.703711 12.207834 80 V 6.055876 12.191949 81 V 6.722353 10.174751 82 V 6.770043 10.237300 83 V 6.815740 10.265108 84 V 6.914580 10.376575 85 V 6.934020 10.433450 86 V 7.012983 10.447465 87 V 7.082213 10.562224 88 V 7.170690 10.649777 89 V 7.236668 10.798849 90 V 7.289576 10.718697 91 V 24.051756 60.470392 92 V 49.856363 123.707893 93 V 49.918483 123.706199 Total kinetic energy from orbitals= 1.892202328558D+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 Storage needed: 26439 in NPA, 34927 in NBO (********** available) GSVD: LWork= 2825 too small for GESVD, short by 8355 words or 8355 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99967 -10.21247 2 C 1 S Val( 2S) 0.86235 -0.21531 3 C 1 S Ryd( 3S) 0.01175 0.58731 4 C 1 S Ryd( 4S) 0.00010 3.84972 5 C 1 S Ryd( 5S) 0.00004 19.56974 6 C 1 px Val( 2p) 0.74845 -0.03003 7 C 1 px Ryd( 4p) 0.01732 1.08718 8 C 1 px Ryd( 3p) 0.00073 0.58255 9 C 1 px Ryd( 5p) 0.00016 2.11047 10 C 1 py Val( 2p) 0.95210 -0.09754 11 C 1 py Ryd( 4p) 0.00240 1.17996 12 C 1 py Ryd( 3p) 0.00068 0.59356 13 C 1 py Ryd( 5p) 0.00020 2.09189 14 C 1 pz Val( 2p) 0.72610 -0.15441 15 C 1 pz Ryd( 4p) 0.00139 0.77666 16 C 1 pz Ryd( 3p) 0.00032 0.43370 17 C 1 pz Ryd( 5p) 0.00015 2.06353 18 C 1 dxy Ryd( 4d) 0.00235 3.41283 19 C 1 dxy Ryd( 3d) 0.00009 2.71348 20 C 1 dxz Ryd( 4d) 0.00188 2.76456 21 C 1 dxz Ryd( 3d) 0.00007 2.14478 22 C 1 dyz Ryd( 4d) 0.00040 2.52592 23 C 1 dyz Ryd( 3d) 0.00002 2.00207 24 C 1 dx2y2 Ryd( 4d) 0.00178 3.37402 25 C 1 dx2y2 Ryd( 3d) 0.00011 2.81217 26 C 1 dz2 Ryd( 4d) 0.00029 2.78777 27 C 1 dz2 Ryd( 3d) 0.00015 2.31780 28 O 2 S Cor( 1S) 1.99977 -18.99067 29 O 2 S Val( 2S) 1.69032 -0.96640 30 O 2 S Ryd( 3S) 0.00077 1.32001 31 O 2 S Ryd( 4S) 0.00025 1.73709 32 O 2 S Ryd( 5S) 0.00000 49.47851 33 O 2 px Val( 2p) 1.71213 -0.37514 34 O 2 px Ryd( 3p) 0.00090 0.51778 35 O 2 px Ryd( 4p) 0.00025 1.53725 36 O 2 px Ryd( 5p) 0.00006 4.47591 37 O 2 py Val( 2p) 1.44837 -0.34444 38 O 2 py Ryd( 3p) 0.00207 0.61801 39 O 2 py Ryd( 4p) 0.00008 1.55925 40 O 2 py Ryd( 5p) 0.00009 4.63720 41 O 2 pz Val( 2p) 1.81420 -0.36098 42 O 2 pz Ryd( 3p) 0.00129 0.45776 43 O 2 pz Ryd( 4p) 0.00002 1.34744 44 O 2 pz Ryd( 5p) 0.00001 4.30540 45 O 2 dxy Ryd( 3d) 0.00668 1.94794 46 O 2 dxy Ryd( 4d) 0.00003 6.97541 47 O 2 dxz Ryd( 3d) 0.00410 1.42579 48 O 2 dxz Ryd( 4d) 0.00001 6.72304 49 O 2 dyz Ryd( 3d) 0.00001 1.39447 50 O 2 dyz Ryd( 4d) 0.00002 6.70283 51 O 2 dx2y2 Ryd( 3d) 0.00333 1.70330 52 O 2 dx2y2 Ryd( 4d) 0.00010 6.87925 53 O 2 dz2 Ryd( 3d) 0.00375 1.61426 54 O 2 dz2 Ryd( 4d) 0.00000 6.77379 55 H 3 S Val( 1S) 0.50753 0.06324 56 H 3 S Ryd( 2S) 0.00161 0.92945 57 H 3 S Ryd( 3S) 0.00036 1.77763 58 H 3 px Ryd( 2p) 0.00040 2.10428 59 H 3 py Ryd( 2p) 0.00031 2.74949 60 H 3 pz Ryd( 2p) 0.00064 1.85807 61 O 4 S Cor( 1S) 1.99974 -18.87552 62 O 4 S Val( 2S) 1.71194 -0.92358 63 O 4 S Ryd( 3S) 0.00358 0.85219 64 O 4 S Ryd( 4S) 0.00016 1.32430 65 O 4 S Ryd( 5S) 0.00000 49.63453 66 O 4 px Val( 2p) 1.58523 -0.32378 67 O 4 px Ryd( 3p) 0.00137 0.78513 68 O 4 px Ryd( 4p) 0.00014 1.14020 69 O 4 px Ryd( 5p) 0.00011 5.26153 70 O 4 py Val( 2p) 1.81553 -0.29152 71 O 4 py Ryd( 3p) 0.00340 0.63597 72 O 4 py Ryd( 4p) 0.00004 1.01581 73 O 4 py Ryd( 5p) 0.00001 4.83015 74 O 4 pz Val( 2p) 1.44292 -0.27796 75 O 4 pz Ryd( 3p) 0.00034 0.54644 76 O 4 pz Ryd( 4p) 0.00003 0.98684 77 O 4 pz Ryd( 5p) 0.00001 4.73314 78 O 4 dxy Ryd( 3d) 0.00648 1.77423 79 O 4 dxy Ryd( 4d) 0.00009 6.92764 80 O 4 dxz Ryd( 3d) 0.00541 1.53532 81 O 4 dxz Ryd( 4d) 0.00002 6.82886 82 O 4 dyz Ryd( 3d) 0.00053 1.47637 83 O 4 dyz Ryd( 4d) 0.00001 6.71505 84 O 4 dx2y2 Ryd( 3d) 0.00734 1.94194 85 O 4 dx2y2 Ryd( 4d) 0.00006 6.96154 86 O 4 dz2 Ryd( 3d) 0.00227 1.65008 87 O 4 dz2 Ryd( 4d) 0.00001 6.81317 88 H 5 S Val( 1S) 0.87925 -0.05729 89 H 5 S Ryd( 2S) 0.00232 0.33383 90 H 5 S Ryd( 3S) 0.00013 2.16791 91 H 5 px Ryd( 2p) 0.00019 2.09774 92 H 5 py Ryd( 2p) 0.00072 2.69177 93 H 5 pz Ryd( 2p) 0.00007 1.65980 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 0.66895 1.99967 3.28900 0.04237 5.33105 O 2 -0.68863 1.99977 6.66502 0.02384 8.68863 H 3 0.48916 0.00000 0.50753 0.00331 0.51084 O 4 -0.58679 1.99974 6.55562 0.03143 8.58679 H 5 0.11731 0.00000 0.87925 0.00344 0.88269 ======================================================================= * Total * 0.00000 5.99919 17.89642 0.10439 24.00000 Natural Population -------------------------------------------------------- Core 5.99919 ( 99.9865% of 6) Valence 17.89642 ( 99.4246% of 18) Natural Minimal Basis 23.89561 ( 99.5650% of 24) Natural Rydberg Basis 0.10439 ( 0.4350% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.86)2p( 2.43)3S( 0.01)4p( 0.02)4d( 0.01) O 2 [core]2S( 1.69)2p( 4.97)3d( 0.02) H 3 1S( 0.51) O 4 [core]2S( 1.71)2p( 4.84)3p( 0.01)3d( 0.02) H 5 1S( 0.88) 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 23.25589 0.74411 3 6 0 3 3 2 0.17 2(2) 1.90 22.39866 1.60134 3 7 0 2 2 2 1.06 3(3) 1.90 22.88561 1.11439 3 6 0 3 3 2 0.17 4(4) 1.90 22.39866 1.60134 3 7 0 2 2 2 1.06 5(5) 1.90 22.88561 1.11439 3 6 0 3 3 2 0.17 6(6) 1.90 22.39866 1.60134 3 7 0 2 2 2 1.06 7(7) 1.90 22.88561 1.11439 3 6 0 3 3 2 0.17 8(8) 1.90 22.39866 1.60134 3 7 0 2 2 2 1.06 9(9) 1.90 22.88561 1.11439 3 6 0 3 3 2 0.17 10(1) 1.80 23.59312 0.40688 3 5 0 4 0 1 0.17 11(2) 1.80 23.59312 0.40688 3 5 0 4 0 1 0.17 12(1) 1.70 23.59312 0.40688 3 5 0 4 0 1 0.17 13(2) 1.70 23.59312 0.40688 3 5 0 4 0 1 0.17 14(1) 1.60 23.59312 0.40688 3 5 0 4 0 1 0.17 15(2) 1.60 23.59312 0.40688 3 5 0 4 0 1 0.17 16(1) 1.50 22.25439 1.74561 3 5 0 4 1 3 0.90 17(2) 1.50 23.59312 0.40688 3 5 0 4 0 1 0.17 18(3) 1.50 22.43462 1.56538 3 5 0 4 0 3 0.74 19(4) 1.50 23.59312 0.40688 3 5 0 4 0 1 0.17 20(1) 1.80 23.59312 0.40688 3 5 0 4 0 1 0.17 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99919 ( 99.986% of 6) Valence Lewis 17.59393 ( 97.744% of 18) ================== ============================ Total Lewis 23.59312 ( 98.305% of 24) ----------------------------------------------------- Valence non-Lewis 0.36311 ( 1.513% of 24) Rydberg non-Lewis 0.04377 ( 0.182% of 24) ================== ============================ Total non-Lewis 0.40688 ( 1.695% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99726) BD ( 1) C 1 - O 2 ( 31.75%) 0.5634* C 1 s( 29.41%)p 2.40( 70.48%)d 0.00( 0.11%) -0.0000 0.5405 0.0432 -0.0063 -0.0002 -0.5930 0.0517 0.0058 -0.0095 -0.5913 0.0240 0.0121 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0285 0.0094 0.0000 0.0000 0.0000 0.0000 0.0044 0.0011 -0.0119 -0.0081 ( 68.25%) 0.8262* O 2 s( 32.59%)p 2.06( 67.03%)d 0.01( 0.39%) 0.0000 0.5708 0.0088 -0.0072 0.0001 0.6216 -0.0013 -0.0105 -0.0001 0.5325 -0.0138 0.0012 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0447 0.0021 0.0000 0.0000 0.0000 0.0000 0.0236 0.0011 -0.0359 0.0003 2. (1.99912) BD ( 1) C 1 - O 4 ( 30.21%) 0.5497* C 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 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 0.9979 0.0424 0.0200 -0.0155 0.0000 0.0000 0.0405 -0.0043 -0.0107 -0.0025 0.0000 0.0000 0.0000 0.0000 ( 69.79%) 0.8354* O 4 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 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 0.9980 -0.0071 -0.0002 -0.0025 0.0000 0.0000 -0.0607 -0.0009 0.0154 -0.0001 0.0000 0.0000 0.0000 0.0000 3. (1.99877) BD ( 2) C 1 - O 4 ( 34.98%) 0.5915* C 1 s( 36.22%)p 1.76( 63.66%)d 0.00( 0.11%) 0.0000 0.5985 0.0636 0.0012 -0.0027 0.7638 -0.0677 0.0015 0.0034 -0.2202 0.0068 0.0049 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0161 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0234 0.0085 -0.0151 -0.0044 ( 65.02%) 0.8063* O 4 s( 40.07%)p 1.48( 59.33%)d 0.02( 0.60%) 0.0000 0.6322 -0.0309 0.0016 -0.0002 -0.7429 0.0202 0.0021 0.0024 0.2025 -0.0028 0.0016 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0318 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0603 0.0032 -0.0369 -0.0022 4. (1.98316) BD ( 1) C 1 - H 5 ( 57.50%) 0.7583* C 1 s( 35.10%)p 1.85( 64.83%)d 0.00( 0.07%) -0.0001 0.5893 -0.0609 0.0022 0.0016 -0.2359 -0.0140 0.0018 -0.0000 0.7692 0.0193 -0.0181 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0168 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0191 -0.0046 -0.0019 -0.0048 ( 42.50%) 0.6519* H 5 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0091 0.0005 0.0083 -0.0251 0.0000 5. (1.98815) BD ( 1) O 2 - H 3 ( 74.93%) 0.8656* O 2 s( 21.80%)p 3.57( 77.86%)d 0.02( 0.34%) -0.0001 0.4669 -0.0045 -0.0053 -0.0003 0.2877 0.0115 -0.0041 -0.0021 -0.8336 0.0287 -0.0017 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0473 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0075 -0.0043 -0.0328 0.0004 ( 25.07%) 0.5007* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0076 0.0002 -0.0152 0.0189 0.0000 6. (1.99967) CR ( 1) C 1 s(100.00%) 1.0000 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 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 7. (1.99977) CR ( 1) O 2 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 -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 8. (1.99974) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0003 -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. (1.98068) LP ( 1) O 2 s( 45.51%)p 1.19( 54.34%)d 0.00( 0.15%) -0.0001 0.6745 -0.0049 0.0065 0.0001 -0.7262 -0.0063 -0.0026 -0.0026 0.1265 0.0044 0.0024 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0105 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0349 0.0020 0.0124 0.0005 10. (1.81884) LP ( 2) O 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 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 0.0172 0.0022 0.0005 0.0000 0.0000 0.0474 -0.0013 0.0008 -0.0006 0.0000 0.0000 0.0000 0.0000 11. (1.98572) LP ( 1) O 4 s( 59.97%)p 0.67( 39.95%)d 0.00( 0.08%) -0.0004 0.7742 0.0168 -0.0011 0.0001 0.6090 -0.0089 -0.0019 0.0058 -0.1686 -0.0003 -0.0001 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0112 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0218 -0.0009 0.0152 0.0011 12. (1.84223) LP ( 2) O 4 s( 0.03%)p99.99( 99.63%)d 9.63( 0.34%) 0.0001 -0.0018 0.0177 0.0056 -0.0001 -0.2644 -0.0104 0.0031 0.0014 -0.9622 -0.0181 -0.0041 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0500 -0.0024 -0.0000 -0.0000 -0.0000 -0.0000 0.0291 -0.0019 -0.0030 0.0004 13. (0.01491) RY*( 1) C 1 s( 2.48%)p38.10( 94.56%)d 1.19( 2.96%) 0.0000 -0.0230 0.1417 0.0638 -0.0122 -0.0864 -0.9622 0.0263 -0.0461 -0.0197 -0.0587 -0.0697 -0.0272 -0.0000 -0.0000 -0.0000 -0.0000 -0.1660 0.0084 -0.0000 -0.0000 -0.0000 -0.0000 -0.0098 -0.0183 0.0274 -0.0285 14. (0.00901) RY*( 2) C 1 s( 56.41%)p 0.38( 21.37%)d 0.39( 22.22%) 0.0000 -0.0305 0.7494 -0.0173 0.0368 -0.0183 0.0056 0.2046 -0.0346 0.0869 0.3528 0.1685 0.0995 0.0000 0.0000 0.0000 0.0000 0.3903 -0.0203 0.0000 0.0000 0.0000 0.0000 0.2439 0.0496 -0.0738 0.0454 15. (0.00233) RY*( 3) C 1 s( 0.00%)p 1.00( 2.52%)d38.73( 97.48%) 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 -0.0342 -0.0506 -0.0403 -0.1408 0.0000 0.0000 0.9148 -0.1923 0.2990 -0.1079 0.0000 0.0000 0.0000 0.0000 16. (0.00156) RY*( 4) C 1 s( 0.80%)p62.02( 49.45%)d62.40( 49.76%) -0.0000 -0.0110 -0.0617 0.0113 0.0626 0.0229 -0.0136 0.3904 0.1260 -0.0252 0.5228 -0.1873 -0.1281 -0.0000 -0.0000 -0.0000 -0.0000 0.0122 -0.0267 -0.0000 -0.0000 -0.0000 -0.0000 -0.6957 0.0622 0.0901 -0.0268 17. (0.00093) RY*( 5) C 1 s( 23.15%)p 1.12( 25.85%)d 2.20( 51.00%) 0.0000 -0.0088 0.4453 0.1664 0.0738 -0.0156 0.1916 -0.3170 -0.0730 0.0151 0.1135 -0.2223 0.2307 -0.0000 -0.0000 -0.0000 -0.0000 -0.6841 -0.0396 -0.0000 -0.0000 -0.0000 -0.0000 -0.1418 -0.0639 0.0195 0.1257 18. (0.00005) RY*( 6) C 1 s( 5.67%)p13.53( 76.76%)d 3.10( 17.57%) 19. (0.00000) RY*( 7) C 1 s( 29.33%)p 2.09( 61.22%)d 0.32( 9.45%) 20. (0.00000) RY*( 8) C 1 s( 0.94%)p96.58( 90.84%)d 8.74( 8.22%) 21. (0.00000) RY*( 9) C 1 s( 90.75%)p 0.06( 5.48%)d 0.04( 3.77%) 22. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 23. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 24. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 97.68%)d 0.02( 2.32%) 25. (0.00000) RY*(13) C 1 s( 79.15%)p 0.22( 17.31%)d 0.04( 3.54%) 26. (0.00000) RY*(14) C 1 s( 0.24%)p 3.02( 0.71%)d99.99( 99.05%) 27. (0.00001) RY*(15) C 1 s( 3.01%)p14.05( 42.25%)d18.21( 54.74%) 28. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 29. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 30. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 31. (0.00001) RY*(19) C 1 s( 0.45%)p99.99( 97.59%)d 4.37( 1.96%) 32. (0.00000) RY*(20) C 1 s( 0.05%)p18.90( 0.98%)d99.99( 98.96%) 33. (0.00000) RY*(21) C 1 s( 0.28%)p 1.20( 0.34%)d99.99( 99.37%) 34. (0.00000) RY*(22) C 1 s( 6.57%)p 2.48( 16.30%)d11.75( 77.14%) 35. (0.00137) RY*( 1) O 2 s( 30.43%)p 1.72( 52.26%)d 0.57( 17.31%) 0.0000 -0.0083 0.5167 0.1932 -0.0014 0.0101 -0.3279 -0.0194 -0.1242 -0.0098 0.5694 0.1680 -0.2161 0.0000 0.0000 0.0000 0.0000 0.3043 -0.0882 0.0000 0.0000 0.0000 0.0000 -0.1617 0.2028 0.0722 0.0146 36. (0.00085) RY*( 2) O 2 s( 18.00%)p 3.61( 65.00%)d 0.94( 17.00%) 0.0000 -0.0080 0.4227 0.0353 -0.0047 -0.0056 0.7370 -0.1177 -0.1475 -0.0167 -0.2308 -0.0623 -0.1174 0.0000 0.0000 0.0000 0.0000 0.2965 -0.0976 0.0000 0.0000 0.0000 0.0000 -0.2396 -0.0997 -0.0725 0.0037 37. (0.00083) RY*( 3) O 2 s( 0.00%)p 1.00( 92.89%)d 0.08( 7.11%) 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 -0.0108 0.9562 -0.0908 0.0786 0.0000 0.0000 -0.1239 -0.1102 0.1241 -0.1680 0.0000 0.0000 0.0000 0.0000 38. (0.00015) RY*( 4) O 2 s( 4.47%)p16.35( 73.09%)d 5.02( 22.44%) 0.0000 -0.0061 0.0131 0.2093 -0.0259 -0.0086 -0.4751 -0.3396 0.0191 -0.0531 -0.6135 -0.0282 -0.0973 -0.0000 -0.0000 -0.0000 -0.0000 0.4453 -0.0388 -0.0000 -0.0000 -0.0000 -0.0000 0.0128 -0.0010 -0.1565 -0.0011 39. (0.00010) RY*( 5) O 2 s( 21.13%)p 1.30( 27.54%)d 2.43( 51.34%) 40. (0.00001) RY*( 6) O 2 s( 0.71%)p99.99( 91.43%)d11.02( 7.86%) 41. (0.00002) RY*( 7) O 2 s( 9.51%)p 1.39( 13.25%)d 8.12( 77.24%) 42. (0.00000) RY*( 8) O 2 s( 5.93%)p12.75( 75.58%)d 3.12( 18.49%) 43. (0.00000) RY*( 9) O 2 s( 7.42%)p12.11( 89.93%)d 0.36( 2.64%) 44. (0.00000) RY*(10) O 2 s( 99.87%)p 0.00( 0.08%)d 0.00( 0.05%) 45. (0.00000) RY*(11) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 46. (0.00000) RY*(12) O 2 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*(13) O 2 s( 23.95%)p 0.59( 14.06%)d 2.59( 61.98%) 48. (0.00000) RY*(14) O 2 s( 1.18%)p 0.29( 0.34%)d83.79( 98.48%) 49. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 1.85%)d53.02( 98.15%) 50. (0.00000) RY*(16) O 2 s( 0.00%)p 1.00( 1.25%)d78.98( 98.75%) 51. (0.00000) RY*(17) O 2 s( 0.00%)p 1.00( 1.54%)d64.01( 98.46%) 52. (0.00000) RY*(18) O 2 s( 0.00%)p 1.00( 2.70%)d36.08( 97.30%) 53. (0.00000) RY*(19) O 2 s( 5.11%)p16.68( 85.26%)d 1.88( 9.63%) 54. (0.00000) RY*(20) O 2 s( 0.64%)p 8.22( 5.30%)d99.99( 94.06%) 55. (0.00000) RY*(21) O 2 s( 71.72%)p 0.11( 7.58%)d 0.29( 20.69%) 56. (0.00000) RY*(22) O 2 s( 0.01%)p 6.65( 0.08%)d99.99( 99.91%) 57. (0.00176) RY*( 1) H 3 s( 92.44%)p 0.08( 7.56%) -0.0102 0.9614 0.0062 0.1176 0.2485 0.0000 58. (0.00064) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 59. (0.00040) RY*( 3) H 3 s( 73.36%)p 0.36( 26.64%) 0.0056 -0.1009 0.8505 0.4985 0.1336 0.0000 60. (0.00026) RY*( 4) H 3 s( 30.28%)p 2.30( 69.72%) -0.0059 0.1839 0.5186 -0.7483 -0.3705 -0.0000 61. (0.00001) RY*( 5) H 3 s( 3.97%)p24.17( 96.03%) 62. (0.00456) RY*( 1) O 4 s( 22.99%)p 3.05( 70.07%)d 0.30( 6.94%) -0.0000 0.0037 0.4794 0.0109 -0.0032 -0.0106 -0.3079 0.0809 0.0127 0.0434 -0.7724 -0.0213 -0.0108 -0.0000 -0.0000 -0.0000 -0.0000 0.1950 -0.1210 -0.0000 -0.0000 -0.0000 -0.0000 0.0893 -0.0906 -0.0189 0.0135 63. (0.00051) RY*( 2) O 4 s( 0.00%)p 1.00( 70.26%)d 0.42( 29.74%) 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 -0.0077 0.7912 -0.2476 0.1232 0.0000 0.0000 -0.1075 0.1974 0.4692 -0.1636 0.0000 0.0000 0.0000 0.0000 64. (0.00038) RY*( 3) O 4 s( 47.53%)p 0.53( 24.99%)d 0.58( 27.47%) -0.0000 0.0183 0.5254 -0.4460 -0.0077 -0.0501 -0.0269 0.1743 -0.1825 0.0260 0.4099 -0.1086 0.0500 0.0000 0.0000 0.0000 0.0000 0.4120 0.0498 0.0000 0.0000 0.0000 0.0000 -0.3034 -0.0003 0.0945 0.0397 65. (0.00016) RY*( 4) O 4 s( 6.19%)p 8.38( 51.89%)d 6.77( 41.91%) 0.0000 0.0098 0.0182 0.2474 -0.0173 -0.0403 -0.4948 0.4222 0.2452 -0.0109 0.1145 -0.0988 -0.1056 0.0000 0.0000 0.0000 0.0000 -0.3388 0.1214 0.0000 0.0000 0.0000 0.0000 -0.3265 -0.0278 0.4252 -0.0383 66. (0.00009) RY*( 5) O 4 s( 8.02%)p 8.31( 66.64%)d 3.16( 25.34%) 67. (0.00000) RY*( 6) O 4 s( 6.75%)p13.68( 92.31%)d 0.14( 0.94%) 68. (0.00001) RY*( 7) O 4 s( 58.91%)p 0.55( 32.56%)d 0.14( 8.53%) 69. (0.00000) RY*( 8) O 4 s( 1.19%)p82.52( 98.36%)d 0.38( 0.45%) 70. (0.00000) RY*( 9) O 4 s( 0.20%)p99.99( 99.39%)d 2.02( 0.41%) 71. (0.00000) RY*(10) O 4 s( 99.81%)p 0.00( 0.17%)d 0.00( 0.02%) 72. (0.00000) RY*(11) O 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 73. (0.00000) RY*(12) O 4 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 74. (0.00001) RY*(13) O 4 s( 19.02%)p 1.02( 19.48%)d 3.23( 61.50%) 75. (0.00000) RY*(14) O 4 s( 0.04%)p71.45( 2.67%)d99.99( 97.29%) 76. (0.00000) RY*(15) O 4 s( 0.00%)p 1.00( 2.02%)d48.44( 97.98%) 77. (0.00000) RY*(16) O 4 s( 0.00%)p 1.00( 5.19%)d18.25( 94.81%) 78. (0.00000) RY*(17) O 4 s( 0.00%)p 1.00( 21.43%)d 3.67( 78.57%) 79. (0.00000) RY*(18) O 4 s( 0.00%)p 1.00( 1.95%)d50.30( 98.05%) 80. (0.00001) RY*(19) O 4 s( 10.37%)p 3.21( 33.25%)d 5.44( 56.38%) 81. (0.00000) RY*(20) O 4 s( 0.27%)p 4.13( 1.13%)d99.99( 98.60%) 82. (0.00000) RY*(21) O 4 s( 18.44%)p 0.44( 8.07%)d 3.99( 73.49%) 83. (0.00000) RY*(22) O 4 s( 0.18%)p 0.61( 0.11%)d99.99( 99.71%) 84. (0.00247) RY*( 1) H 5 s( 96.93%)p 0.03( 3.07%) 0.0070 0.9845 -0.0035 -0.1268 -0.1211 0.0000 85. (0.00015) RY*( 2) H 5 s( 71.42%)p 0.40( 28.58%) -0.0021 0.0806 0.8413 0.5290 0.0768 0.0000 86. (0.00009) RY*( 3) H 5 s( 30.65%)p 2.26( 69.35%) 87. (0.00007) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 5) H 5 s( 1.07%)p92.74( 98.93%) 89. (0.09404) BD*( 1) C 1 - O 2 ( 68.25%) 0.8262* C 1 s( 29.41%)p 2.40( 70.48%)d 0.00( 0.11%) -0.0000 0.5405 0.0432 -0.0063 -0.0002 -0.5930 0.0517 0.0058 -0.0095 -0.5913 0.0240 0.0121 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0285 0.0094 0.0000 0.0000 0.0000 0.0000 0.0044 0.0011 -0.0119 -0.0081 ( 31.75%) -0.5634* O 2 s( 32.59%)p 2.06( 67.03%)d 0.01( 0.39%) 0.0000 0.5708 0.0088 -0.0072 0.0001 0.6216 -0.0013 -0.0105 -0.0001 0.5325 -0.0138 0.0012 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0447 0.0021 0.0000 0.0000 0.0000 0.0000 0.0236 0.0011 -0.0359 0.0003 90. (0.17766) BD*( 1) C 1 - O 4 ( 69.79%) 0.8354* C 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 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 0.9979 0.0424 0.0200 -0.0155 0.0000 0.0000 0.0405 -0.0043 -0.0107 -0.0025 0.0000 0.0000 0.0000 0.0000 ( 30.21%) -0.5497* O 4 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 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 0.9980 -0.0071 -0.0002 -0.0025 0.0000 0.0000 -0.0607 -0.0009 0.0154 -0.0001 0.0000 0.0000 0.0000 0.0000 91. (0.01453) BD*( 2) C 1 - O 4 ( 65.02%) 0.8063* C 1 s( 36.22%)p 1.76( 63.66%)d 0.00( 0.11%) 0.0000 0.5985 0.0636 0.0012 -0.0027 0.7638 -0.0677 0.0015 0.0034 -0.2202 0.0068 0.0049 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0161 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0234 0.0085 -0.0151 -0.0044 ( 34.98%) -0.5915* O 4 s( 40.07%)p 1.48( 59.33%)d 0.02( 0.60%) 0.0000 0.6322 -0.0309 0.0016 -0.0002 -0.7429 0.0202 0.0021 0.0024 0.2025 -0.0028 0.0016 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0318 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0603 0.0032 -0.0369 -0.0022 92. (0.06431) BD*( 1) C 1 - H 5 ( 42.50%) 0.6519* C 1 s( 35.10%)p 1.85( 64.83%)d 0.00( 0.07%) 0.0001 -0.5893 0.0609 -0.0022 -0.0016 0.2359 0.0140 -0.0018 0.0000 -0.7692 -0.0193 0.0181 0.0016 -0.0000 -0.0000 -0.0000 -0.0000 0.0168 0.0012 -0.0000 -0.0000 -0.0000 -0.0000 0.0191 0.0046 0.0019 0.0048 ( 57.50%) -0.7583* H 5 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0091 -0.0005 -0.0083 0.0251 -0.0000 93. (0.01256) BD*( 1) O 2 - H 3 ( 25.07%) 0.5007* O 2 s( 21.80%)p 3.57( 77.86%)d 0.02( 0.34%) 0.0001 -0.4669 0.0045 0.0053 0.0003 -0.2877 -0.0115 0.0041 0.0021 0.8336 -0.0287 0.0017 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 0.0473 0.0028 -0.0000 -0.0000 -0.0000 -0.0000 0.0075 0.0043 0.0328 -0.0004 ( 74.93%) -0.8656* H 3 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0076 -0.0002 0.0152 -0.0189 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 2 90.0 220.1 90.0 225.7 5.6 -- -- -- 2. BD ( 1) C 1 - O 4 90.0 345.2 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 2) C 1 - O 4 90.0 345.2 90.0 343.4 1.9 -- -- -- 4. BD ( 1) C 1 - H 5 90.0 110.3 90.0 107.9 2.4 -- -- -- 5. BD ( 1) O 2 - H 3 90.0 292.5 90.0 290.0 2.5 -- -- -- 9. LP ( 1) O 2 -- -- 90.0 169.7 -- -- -- -- 10. LP ( 2) O 2 -- -- 0.0 0.0 -- -- -- -- 11. LP ( 1) O 4 -- -- 90.0 344.2 -- -- -- -- 12. LP ( 2) O 4 -- -- 90.0 254.6 -- -- -- -- 90. BD*( 1) C 1 - O 4 90.0 345.2 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 2. BD ( 1) C 1 - O 4 / 37. RY*( 3) O 2 0.64 1.25 0.025 2. BD ( 1) C 1 - O 4 / 90. BD*( 1) C 1 - O 4 0.79 0.39 0.016 3. BD ( 2) C 1 - O 4 / 13. RY*( 1) C 1 0.87 2.23 0.039 4. BD ( 1) C 1 - H 5 / 62. RY*( 1) O 4 2.21 1.55 0.052 4. BD ( 1) C 1 - H 5 / 89. BD*( 1) C 1 - O 2 0.57 0.92 0.021 4. BD ( 1) C 1 - H 5 / 93. BD*( 1) O 2 - H 3 2.76 0.94 0.046 5. BD ( 1) O 2 - H 3 / 13. RY*( 1) C 1 2.03 1.90 0.055 5. BD ( 1) O 2 - H 3 / 91. BD*( 2) C 1 - O 4 1.28 1.40 0.038 5. BD ( 1) O 2 - H 3 / 92. BD*( 1) C 1 - H 5 2.48 1.10 0.047 6. CR ( 1) C 1 / 89. BD*( 1) C 1 - O 2 0.54 10.54 0.069 7. CR ( 1) O 2 / 13. RY*( 1) C 1 1.39 20.11 0.150 7. CR ( 1) O 2 / 14. RY*( 2) C 1 0.63 20.24 0.101 7. CR ( 1) O 2 / 18. RY*( 6) C 1 0.50 20.45 0.090 8. CR ( 1) O 4 / 13. RY*( 1) C 1 5.05 19.99 0.285 8. CR ( 1) O 4 / 14. RY*( 2) C 1 1.23 20.12 0.141 9. LP ( 1) O 2 / 13. RY*( 1) C 1 3.20 1.77 0.067 9. LP ( 1) O 2 / 17. RY*( 5) C 1 0.63 3.59 0.042 9. LP ( 1) O 2 / 59. RY*( 3) H 3 0.75 2.35 0.038 9. LP ( 1) O 2 / 91. BD*( 2) C 1 - O 4 6.19 1.27 0.079 9. LP ( 1) O 2 / 92. BD*( 1) C 1 - H 5 1.54 0.98 0.035 10. LP ( 2) O 2 / 15. RY*( 3) C 1 1.40 2.70 0.057 10. LP ( 2) O 2 / 58. RY*( 2) H 3 0.93 2.22 0.043 10. LP ( 2) O 2 / 90. BD*( 1) C 1 - O 4 47.46 0.34 0.114 11. LP ( 1) O 4 / 13. RY*( 1) C 1 12.58 1.85 0.136 11. LP ( 1) O 4 / 14. RY*( 2) C 1 3.10 1.98 0.070 11. LP ( 1) O 4 / 16. RY*( 4) C 1 0.64 2.84 0.038 11. LP ( 1) O 4 / 19. RY*( 7) C 1 0.52 3.54 0.038 11. LP ( 1) O 4 / 31. RY*( 19) C 1 1.71 3.11 0.065 11. LP ( 1) O 4 / 89. BD*( 1) C 1 - O 2 0.84 1.06 0.027 11. LP ( 1) O 4 / 92. BD*( 1) C 1 - H 5 0.97 1.06 0.029 12. LP ( 2) O 4 / 14. RY*( 2) C 1 2.22 1.54 0.054 12. LP ( 2) O 4 / 20. RY*( 8) C 1 0.55 1.02 0.022 12. LP ( 2) O 4 / 80. RY*( 19) O 4 0.73 2.05 0.036 12. LP ( 2) O 4 / 89. BD*( 1) C 1 - O 2 34.34 0.62 0.133 12. LP ( 2) O 4 / 92. BD*( 1) C 1 - H 5 21.14 0.62 0.104 90. BD*( 1) C 1 - O 4 / 15. RY*( 3) C 1 0.61 2.36 0.113 90. BD*( 1) C 1 - O 4 / 22. RY*( 10) C 1 0.72 0.80 0.072 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O2) 1. BD ( 1) C 1 - O 2 1.99726 -0.95823 2. BD ( 1) C 1 - O 4 1.99912 -0.41421 90(g),37(v) 3. BD ( 2) C 1 - O 4 1.99877 -1.11712 13(g) 4. BD ( 1) C 1 - H 5 1.98316 -0.58416 93(v),62(v),89(g) 5. BD ( 1) O 2 - H 3 1.98815 -0.77951 92(v),13(v),91(v) 6. CR ( 1) C 1 1.99967 -10.21252 89(g) 7. CR ( 1) O 2 1.99977 -18.99120 13(v),14(v),18(v) 8. CR ( 1) O 4 1.99974 -18.87681 13(v),14(v) 9. LP ( 1) O 2 1.98068 -0.65449 91(v),13(v),92(v),59(v) 17(v) 10. LP ( 2) O 2 1.81884 -0.36373 90(v),15(v),58(v) 11. LP ( 1) O 4 1.98572 -0.73126 13(v),14(v),31(v),92(v) 89(v),16(v),19(v) 12. LP ( 2) O 4 1.84223 -0.29143 89(v),92(v),14(v),80(g) 20(v) 13. RY*( 1) C 1 0.01491 1.11722 14. RY*( 2) C 1 0.00901 1.24722 15. RY*( 3) C 1 0.00233 2.33813 16. RY*( 4) C 1 0.00156 2.11360 17. RY*( 5) C 1 0.00093 2.93131 18. RY*( 6) C 1 0.00005 1.45964 19. RY*( 7) C 1 0.00000 2.80660 20. RY*( 8) C 1 0.00000 0.72379 21. RY*( 9) C 1 0.00000 17.49362 22. RY*( 10) C 1 0.00000 0.77656 23. RY*( 11) C 1 0.00000 0.44447 24. RY*( 12) C 1 0.00000 2.10768 25. RY*( 13) C 1 0.00000 3.52427 26. RY*( 14) C 1 0.00000 2.70052 27. RY*( 15) C 1 0.00001 2.70372 28. RY*( 16) C 1 0.00000 2.48070 29. RY*( 17) C 1 0.00000 2.50489 30. RY*( 18) C 1 0.00000 2.06061 31. RY*( 19) C 1 0.00001 2.37973 32. RY*( 20) C 1 0.00000 2.85009 33. RY*( 21) C 1 0.00000 2.77079 34. RY*( 22) C 1 0.00000 2.19464 35. RY*( 1) O 2 0.00137 1.64600 36. RY*( 2) O 2 0.00085 1.15925 37. RY*( 3) O 2 0.00083 0.83559 38. RY*( 4) O 2 0.00015 1.06396 39. RY*( 5) O 2 0.00010 1.36166 40. RY*( 6) O 2 0.00001 1.07115 41. RY*( 7) O 2 0.00002 1.79472 42. RY*( 8) O 2 0.00000 1.62961 43. RY*( 9) O 2 0.00000 4.53369 44. RY*( 10) O 2 0.00000 49.52831 45. RY*( 11) O 2 0.00000 1.26586 46. RY*( 12) O 2 0.00000 4.29454 47. RY*( 13) O 2 0.00000 2.01036 48. RY*( 14) O 2 0.00000 6.76004 49. RY*( 15) O 2 0.00000 1.42590 50. RY*( 16) O 2 0.00000 6.64260 51. RY*( 17) O 2 0.00000 1.36696 52. RY*( 18) O 2 0.00000 6.52802 53. RY*( 19) O 2 0.00000 4.42145 54. RY*( 20) O 2 0.00000 6.48933 55. RY*( 21) O 2 0.00000 1.52789 56. RY*( 22) O 2 0.00000 6.77634 57. RY*( 1) H 3 0.00176 1.12198 58. RY*( 2) H 3 0.00064 1.85807 59. RY*( 3) H 3 0.00040 1.69823 60. RY*( 4) H 3 0.00026 2.07663 61. RY*( 5) H 3 0.00001 2.65407 62. RY*( 1) O 4 0.00456 0.96674 63. RY*( 2) O 4 0.00051 1.31292 64. RY*( 3) O 4 0.00038 1.11958 65. RY*( 4) O 4 0.00016 2.09199 66. RY*( 5) O 4 0.00009 2.00622 67. RY*( 6) O 4 0.00000 3.13589 68. RY*( 7) O 4 0.00001 1.13356 69. RY*( 8) O 4 0.00000 0.97315 70. RY*( 9) O 4 0.00000 4.72980 71. RY*( 10) O 4 0.00000 49.51905 72. RY*( 11) O 4 0.00000 0.67561 73. RY*( 12) O 4 0.00000 4.79821 74. RY*( 13) O 4 0.00001 2.04365 75. RY*( 14) O 4 0.00000 6.75277 76. RY*( 15) O 4 0.00000 1.51123 77. RY*( 16) O 4 0.00000 6.53516 78. RY*( 17) O 4 0.00000 1.37893 79. RY*( 18) O 4 0.00000 6.61292 80. RY*( 19) O 4 0.00001 1.75725 81. RY*( 20) O 4 0.00000 6.84384 82. RY*( 21) O 4 0.00000 1.67811 83. RY*( 22) O 4 0.00000 6.79340 84. RY*( 1) H 5 0.00247 0.40265 85. RY*( 2) H 5 0.00015 1.99659 86. RY*( 3) H 5 0.00009 2.15903 87. RY*( 4) H 5 0.00007 1.65980 88. RY*( 5) H 5 0.00005 2.72733 89. BD*( 1) C 1 - O 2 0.09404 0.33173 90. BD*( 1) C 1 - O 4 0.17766 -0.02295 22(g),15(g) 91. BD*( 2) C 1 - O 4 0.01453 0.61619 92. BD*( 1) C 1 - H 5 0.06431 0.32420 93. BD*( 1) O 2 - H 3 0.01256 0.35806 ------------------------------- Total Lewis 23.59312 ( 98.3046%) Valence non-Lewis 0.36311 ( 1.5130%) Rydberg non-Lewis 0.04377 ( 0.1824%) ------------------------------- 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\04-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\CH2O2\\0,1 \C\O,1,1.345256289\H,2,0.972101152,1,107.6362442\O,1,1.198087823,2,125 .0872793,3,0.,0\H,1,1.097372038,2,109.7886552,3,180.,0\\Version=ES64L- G16RevC.01\State=1-A'\HF=-189.8319004\RMSD=2.045e-09\Dipole=-0.2872075 ,0.,0.5262313\Quadrupole=0.5555682,0.2088619,-0.7644302,0.,3.4847475,0 .\PG=CS [SG(C1H2O2)]\\@ The archive entry for this job was punched. IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 1 minutes 25.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 4 15:26:22 2026.