Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385491/Gau-111482.inp" -scrdir="/scratch/webmo-1704971/385491/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 111484. 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,NBO7Read) ----------------------------------------------------- 1/38=1,163=2,172=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=2,113=1,114=1,124=2103/1,12; 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 115.2986 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 -0.978508 0.000000 -0.462509 --------------------------------------------------------------------- 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 1.925149 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): 80.8100569 12.3984483 10.7492263 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 70.0390868582 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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0.00000 -0.00000 -0.00000 83 2S -0.00000 -0.00001 0.00000 -0.00000 -0.00002 84 3S -0.00000 -0.00006 0.00008 -0.00000 0.00007 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 -0.00001 0.00008 -0.00001 0.00000 0.00008 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 61 62 63 64 65 61 3PX 0.20922 62 3PY 0.00000 0.34400 63 3PZ 0.00000 -0.00000 0.33426 64 4S 0.00000 0.00000 0.00000 0.60347 65 4PX 0.09720 0.00000 0.00000 0.00000 0.12329 66 4PY 0.00000 0.19091 -0.00000 0.00000 0.00000 67 4PZ 0.00000 -0.00000 0.19076 0.00000 0.00000 68 5S 0.00000 0.00000 0.00000 -0.02642 0.00000 69 5PX 0.00846 0.00000 0.00000 0.00000 0.02253 70 5PY 0.00000 0.01517 -0.00000 0.00000 0.00000 71 5PZ 0.00000 -0.00000 0.01768 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 82 4 H 1S -0.00000 0.00000 -0.00000 -0.00003 -0.00024 83 2S -0.00019 0.00001 -0.00000 -0.00009 -0.00149 84 3S -0.00048 0.00054 -0.00000 0.00092 -0.00076 85 4PX 0.00000 0.00000 0.00000 0.00004 0.00003 86 4PY -0.00000 -0.00000 0.00000 -0.00000 -0.00006 87 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 88 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 89 2S 0.00002 0.00000 0.00000 0.00001 0.00056 90 3S 0.00059 -0.00010 0.00000 0.00008 0.00279 91 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 92 4PY 0.00000 0.00000 0.00000 -0.00000 0.00000 93 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 66 67 68 69 70 66 4PY 0.27633 67 4PZ -0.00000 0.28032 68 5S 0.00000 0.00000 0.03475 69 5PX 0.00000 0.00000 0.00000 0.01402 70 5PY 0.04106 -0.00000 0.00000 0.00000 0.01326 71 5PZ -0.00000 0.04878 0.00000 0.00000 -0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 H 1S 0.00003 -0.00000 0.00051 -0.00003 0.00001 83 2S 0.00012 -0.00000 0.00192 -0.00031 0.00001 84 3S 0.00201 -0.00000 0.00349 0.00130 0.00091 85 4PX 0.00010 0.00000 0.00003 0.00002 0.00003 86 4PY -0.00001 0.00000 0.00002 -0.00003 0.00001 87 4PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 88 5 H 1S 0.00000 0.00000 0.00006 0.00037 -0.00001 89 2S 0.00002 0.00000 0.00017 0.00155 -0.00004 90 3S -0.00050 0.00000 0.00064 0.00245 -0.00044 91 4PX 0.00001 0.00000 -0.00002 -0.00000 0.00001 92 4PY -0.00000 0.00000 0.00000 0.00001 -0.00000 93 4PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 5PZ 0.01790 72 6D 0 0.00000 0.00005 73 6D+1 0.00000 -0.00000 0.00005 74 6D-1 0.00000 -0.00000 -0.00000 0.00001 75 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00009 76 6D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00007 0.00000 0.00000 -0.00000 78 7D+1 0.00000 -0.00000 0.00010 -0.00000 0.00000 79 7D-1 0.00000 -0.00000 -0.00000 0.00003 -0.00000 80 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00014 81 7D-2 0.00000 -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 -0.00000 -0.00000 0.00000 -0.00000 84 3S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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= 1.3612 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= -24.0433 YYZZ= -8.2271 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0201 N-N= 7.003908685822D+01 E-N=-5.866526338761D+02 KE= 1.890547918403D+02 Symmetry A' KE= 1.805802171619D+02 Symmetry A" KE= 8.474574678453D+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 1.985152 7 O -0.567955 1.615990 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 -0.001697 0.379010 15 V 0.026082 0.288721 16 V 0.038987 1.025297 17 V 0.056733 1.763980 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 0.820034 27 V 0.258733 1.026447 28 V 0.288828 0.800490 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 2.025141 34 V 0.554707 1.145201 35 V 0.632105 1.618029 36 V 0.742251 1.447593 37 V 0.771782 2.252484 38 V 0.831063 1.866715 39 V 0.914728 1.738937 40 V 0.969560 1.912379 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 2.359989 46 V 1.200037 2.823192 47 V 1.281245 2.178645 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 1.603829 2.336025 53 V 1.611147 2.775510 54 V 1.786579 2.791010 55 V 1.843365 2.712121 56 V 1.855597 3.166194 57 V 1.956853 3.300452 58 V 1.992470 3.641933 59 V 2.190827 3.147225 60 V 2.191591 4.055236 61 V 2.322378 3.805144 62 V 2.364462 3.666510 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 5.814361 73 V 3.874146 6.791191 74 V 3.985307 6.168471 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= 1.890547918403D+02 Running external command "gaunbo7 R" input file "/scratch/webmo-1704971/385491/Gau-111484.EIn" output file "/scratch/webmo-1704971/385491/Gau-111484.EOu" message file "/scratch/webmo-1704971/385491/Gau-111484.EMs" fchk file "/scratch/webmo-1704971/385491/Gau-111484.EFC" mat. el file "/scratch/webmo-1704971/385491/Gau-111484.EUF" Writing WrtUnf unformatted file "/scratch/webmo-1704971/385491/Gau-111484.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 29 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 29 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 29 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 54 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 54 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 54 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 87 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 5 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 8 to matrix element file. Write BOND TYPES from file 0 offset 0 length 8 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 5 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 5 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 5 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 5 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 5 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 20 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 5 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 5 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 5 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 5 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 5 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 5 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 5 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 15 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 15 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 4371 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 4371 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 4371 length 4371 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 4371 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 8649 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 13113 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 93 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 8649 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 4371 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 4371 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 4371 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 4371 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: CH2O2 formaldehyde-O-oxide NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.29577 2 C 1 s Val( 2s) 1.06418 -0.26923 3 C 1 s Ryd( 3s) 0.00583 0.69128 4 C 1 s Ryd( 4s) 0.00031 3.14268 5 C 1 s Ryd( 5s) 0.00000 19.12848 6 C 1 px Val( 2p) 0.86157 -0.09202 7 C 1 px Ryd( 3p) 0.00845 0.70537 8 C 1 px Ryd( 5p) 0.00025 2.05428 9 C 1 px Ryd( 4p) 0.00012 1.33588 10 C 1 py Val( 2p) 1.05418 -0.10944 11 C 1 py Ryd( 3p) 0.00372 0.79906 12 C 1 py Ryd( 5p) 0.00045 2.27921 13 C 1 py Ryd( 4p) 0.00006 1.09921 14 C 1 pz Val( 2p) 0.83290 -0.19740 15 C 1 pz Ryd( 3p) 0.00576 0.50626 16 C 1 pz Ryd( 5p) 0.00047 1.54668 17 C 1 pz Ryd( 4p) 0.00000 1.23823 18 C 1 dxy Ryd( 3d) 0.00189 2.60255 19 C 1 dxy Ryd( 4d) 0.00004 2.68937 20 C 1 dxz Ryd( 3d) 0.00073 1.88565 21 C 1 dxz Ryd( 4d) 0.00009 2.23090 22 C 1 dyz Ryd( 3d) 0.00057 1.75367 23 C 1 dyz Ryd( 4d) 0.00007 2.18915 24 C 1 dx2y2 Ryd( 3d) 0.00147 2.52385 25 C 1 dx2y2 Ryd( 4d) 0.00006 2.53273 26 C 1 dz2 Ryd( 3d) 0.00080 2.13366 27 C 1 dz2 Ryd( 4d) 0.00012 2.52654 28 O 2 s Cor( 1s) 2.00000 -19.30286 29 O 2 s Val( 2s) 1.60147 -0.80833 30 O 2 s Ryd( 3s) 0.00672 1.25800 31 O 2 s Ryd( 4s) 0.00010 1.97008 32 O 2 s Ryd( 5s) 0.00000 48.93484 33 O 2 px Val( 2p) 1.28368 -0.36982 34 O 2 px Ryd( 4p) 0.00468 1.04606 35 O 2 px Ryd( 3p) 0.00018 0.85518 36 O 2 px Ryd( 5p) 0.00001 5.46630 37 O 2 py Val( 2p) 1.70641 -0.41098 38 O 2 py Ryd( 4p) 0.00412 0.76981 39 O 2 py Ryd( 3p) 0.00017 0.74190 40 O 2 py Ryd( 5p) 0.00002 5.11933 41 O 2 pz Val( 2p) 1.46609 -0.39440 42 O 2 pz Ryd( 4p) 0.00020 0.60711 43 O 2 pz Ryd( 3p) 0.00013 0.65246 44 O 2 pz Ryd( 5p) 0.00001 4.77895 45 O 2 dxy Ryd( 3d) 0.00640 2.24099 46 O 2 dxy Ryd( 4d) 0.00003 7.10612 47 O 2 dxz Ryd( 3d) 0.00268 1.68647 48 O 2 dxz Ryd( 4d) 0.00001 6.79654 49 O 2 dyz Ryd( 3d) 0.00268 1.59670 50 O 2 dyz Ryd( 4d) 0.00001 6.67773 51 O 2 dx2y2 Ryd( 3d) 0.00308 1.90367 52 O 2 dx2y2 Ryd( 4d) 0.00006 7.06124 53 O 2 dz2 Ryd( 3d) 0.00323 1.80203 54 O 2 dz2 Ryd( 4d) 0.00001 6.82932 55 O 3 s Cor( 1s) 2.00000 -19.13671 56 O 3 s Val( 2s) 1.87842 -0.78046 57 O 3 s Ryd( 3s) 0.00372 1.34061 58 O 3 s Ryd( 4s) 0.00013 1.57623 59 O 3 s Ryd( 5s) 0.00000 48.90306 60 O 3 px Val( 2p) 1.12181 -0.21393 61 O 3 px Ryd( 4p) 0.00387 0.78535 62 O 3 px Ryd( 3p) 0.00012 0.66890 63 O 3 px Ryd( 5p) 0.00002 5.33216 64 O 3 py Val( 2p) 1.71411 -0.25463 65 O 3 py Ryd( 4p) 0.00285 0.68251 66 O 3 py Ryd( 3p) 0.00022 0.68549 67 O 3 py Ryd( 5p) 0.00001 5.08558 68 O 3 pz Val( 2p) 1.68423 -0.26640 69 O 3 pz Ryd( 4p) 0.00143 0.63198 70 O 3 pz Ryd( 3p) 0.00007 0.64894 71 O 3 pz Ryd( 5p) 0.00000 4.95265 72 O 3 dxy Ryd( 3d) 0.00225 2.12466 73 O 3 dxy Ryd( 4d) 0.00001 6.93456 74 O 3 dxz Ryd( 3d) 0.00125 1.89485 75 O 3 dxz Ryd( 4d) 0.00001 6.71998 76 O 3 dyz Ryd( 3d) 0.00028 1.76662 77 O 3 dyz Ryd( 4d) 0.00000 6.62462 78 O 3 dx2y2 Ryd( 3d) 0.00158 2.06334 79 O 3 dx2y2 Ryd( 4d) 0.00002 6.90095 80 O 3 dz2 Ryd( 3d) 0.00084 1.86428 81 O 3 dz2 Ryd( 4d) 0.00000 6.74756 82 H 4 s Val( 1s) 0.81800 -0.03690 83 H 4 s Ryd( 2s) 0.00330 0.40855 84 H 4 s Ryd( 3s) 0.00005 2.10572 85 H 4 px Ryd( 2p) 0.00008 1.93809 86 H 4 py Ryd( 2p) 0.00070 2.62565 87 H 4 pz Ryd( 2p) 0.00012 1.66878 88 H 5 s Val( 1s) 0.82247 -0.04594 89 H 5 s Ryd( 2s) 0.00075 0.37182 90 H 5 s Ryd( 3s) 0.00004 2.18402 91 H 5 px Ryd( 2p) 0.00049 2.46672 92 H 5 py Ryd( 2p) 0.00027 2.09975 93 H 5 pz Ryd( 2p) 0.00021 1.66355 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.15591 1.99999 3.81282 0.03128 5.84409 O 2 -0.09217 2.00000 6.05765 0.03453 8.09217 O 3 -0.41725 2.00000 6.39857 0.01868 8.41725 H 4 0.17774 0.00000 0.81800 0.00425 0.82226 H 5 0.17577 0.00000 0.82247 0.00176 0.82423 ==================================================================== * Total * 0.00000 5.99998 17.90951 0.09051 24.00000 Natural Population --------------------------------------------------------- Core 5.99998 ( 99.9996% of 6) Valence 17.90951 ( 99.4973% of 18) Natural Minimal Basis 23.90949 ( 99.6229% of 24) Natural Rydberg Basis 0.09051 ( 0.3771% of 24) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.06)2p( 2.75)3s( 0.01)3p( 0.02)3d( 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)3d( 0.01)4p( 0.01) H 4 1s( 0.82) H 5 1s( 0.82) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 23.59613 0.40387 3 5 0 4 1 1 2 2 1.68 23.59613 0.40387 3 5 0 4 0 1 3 2 1.90 23.59613 0.40387 3 5 0 4 1 1 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 5.99998 (100.000% of 6) Valence Lewis 17.59615 ( 97.756% of 18) ================== ============================= Total Lewis 23.59613 ( 98.317% of 24) ----------------------------------------------------- Valence non-Lewis 0.36909 ( 1.538% of 24) Rydberg non-Lewis 0.03479 ( 0.145% of 24) ================== ============================= Total non-Lewis 0.40387 ( 1.683% of 24) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) 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 2. (2.00000) CR ( 1) O 2 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 3. (2.00000) CR ( 1) O 3 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 4. (1.97487) LP ( 1) O 2 s( 39.55%)p 1.53( 60.35%)d 0.00( 0.10%) 0.0000 0.6279 0.0352 -0.0004 -0.0001 -0.1001 0.0044 -0.0028 -0.0014 0.7699 0.0253 -0.0024 0.0019 0.0000 0.0000 0.0000 0.0000 0.0138 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0232 -0.0017 0.0171 0.0000 5. (1.99300) LP ( 1) O 3 s( 79.05%)p 0.26( 20.93%)d 0.00( 0.01%) 0.0000 0.8891 0.0108 -0.0008 0.0000 -0.0698 0.0099 -0.0012 -0.0027 -0.4521 -0.0036 -0.0003 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0085 0.0004 0.0000 0.0000 0.0000 0.0000 0.0055 -0.0007 0.0021 0.0006 6. (1.97906) LP ( 2) O 3 s( 11.88%)p 7.41( 88.07%)d 0.00( 0.05%) 0.0000 0.3446 -0.0071 0.0038 -0.0001 -0.5483 -0.0078 0.0000 -0.0007 0.7614 0.0149 -0.0033 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0132 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0010 0.0034 -0.0003 7. (1.68583) LP ( 3) O 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 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 0.9995 0.0121 -0.0020 -0.0007 0.0000 0.0000 0.0253 -0.0010 0.0125 -0.0005 0.0000 0.0000 0.0000 0.0000 8. (1.99843) BD ( 1) C 1- O 2 ( 30.89%) 0.5558* C 1 s( 28.80%)p 2.46( 70.98%)d 0.01( 0.22%) 0.0000 0.5326 0.0648 -0.0133 -0.0001 -0.7255 0.0801 -0.0070 0.0000 0.4169 -0.0553 0.0056 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0352 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0203 0.0039 -0.0217 -0.0053 ( 69.11%) 0.8313* O 2 s( 38.97%)p 1.56( 60.62%)d 0.01( 0.40%) 0.0000 0.6238 -0.0259 0.0007 0.0001 0.6550 -0.0086 0.0042 0.0018 -0.4207 -0.0103 0.0005 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0529 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0139 -0.0009 -0.0324 0.0015 9. (1.99840) BD ( 2) C 1- O 2 ( 31.30%) 0.5595* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 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 0.9984 0.0343 0.0163 -0.0026 0.0000 0.0000 -0.0310 -0.0049 0.0271 -0.0042 0.0000 0.0000 0.0000 0.0000 ( 68.70%) 0.8288* 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 0.9988 0.0040 -0.0050 -0.0027 0.0000 0.0000 0.0295 0.0007 -0.0378 0.0002 0.0000 0.0000 0.0000 0.0000 10. (1.99485) BD ( 1) C 1- H 4 ( 59.51%) 0.7714* C 1 s( 36.54%)p 1.73( 63.38%)d 0.00( 0.09%) 0.0000 0.6041 -0.0194 0.0042 -0.0005 -0.0179 -0.0129 0.0053 -0.0005 -0.7957 0.0035 0.0131 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0006 -0.0120 0.0022 ( 40.49%) 0.6363* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0068 0.0003 0.0033 0.0280 0.0000 11. (1.98230) BD ( 1) C 1- H 5 ( 58.87%) 0.7673* C 1 s( 34.89%)p 1.86( 65.02%)d 0.00( 0.09%) 0.0000 0.5905 -0.0132 0.0010 0.0005 0.6797 -0.0031 -0.0079 0.0013 0.4336 0.0074 -0.0094 0.0005 0.0000 0.0000 0.0000 0.0000 0.0270 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0046 0.0014 -0.0126 0.0020 ( 41.13%) 0.6413* H 5 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0023 0.0003 -0.0239 -0.0154 0.0000 12. (1.98941) BD ( 1) O 2- O 3 ( 62.59%) 0.7912* O 2 s( 21.63%)p 3.61( 78.16%)d 0.01( 0.21%) 0.0000 0.4636 -0.0372 -0.0010 -0.0001 -0.7448 0.0539 -0.0019 0.0000 -0.4731 -0.0085 -0.0037 0.0023 0.0000 0.0000 0.0000 0.0000 0.0340 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0059 0.0007 -0.0293 0.0026 ( 37.41%) 0.6116* O 3 s( 9.43%)p 9.56( 90.14%)d 0.05( 0.43%) 0.0000 0.3003 -0.0640 -0.0048 0.0000 0.8273 -0.0648 0.0103 -0.0006 0.4596 -0.0380 0.0039 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0470 0.0010 0.0000 0.0000 0.0000 0.0000 0.0315 0.0014 -0.0330 -0.0005 ---------------- non-Lewis ---------------------------------------------------- 13. (0.01227) BD*( 1) C 1- O 2 ( 69.11%) 0.8313* C 1 s( 28.80%)p 2.46( 70.98%)d 0.01( 0.22%) 0.0000 0.5326 0.0648 -0.0133 -0.0001 -0.7255 0.0801 -0.0070 0.0000 0.4169 -0.0553 0.0056 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0352 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0203 0.0039 -0.0217 -0.0053 ( 30.89%) -0.5558* O 2 s( 38.97%)p 1.56( 60.62%)d 0.01( 0.40%) 0.0000 0.6238 -0.0259 0.0007 0.0001 0.6550 -0.0086 0.0042 0.0018 -0.4207 -0.0103 0.0005 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0529 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0139 -0.0009 -0.0324 0.0015 14. (0.30732) BD*( 2) C 1- O 2 ( 68.70%) 0.8288* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 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 0.9984 0.0343 0.0163 -0.0026 0.0000 0.0000 -0.0310 -0.0049 0.0271 -0.0042 0.0000 0.0000 0.0000 0.0000 ( 31.30%) -0.5595* 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 0.9988 0.0040 -0.0050 -0.0027 0.0000 0.0000 0.0295 0.0007 -0.0378 0.0002 0.0000 0.0000 0.0000 0.0000 15. (0.01844) BD*( 1) C 1- H 4 ( 40.49%) 0.6363* C 1 s( 36.54%)p 1.73( 63.38%)d 0.00( 0.09%) 0.0000 -0.6041 0.0194 -0.0042 0.0005 0.0179 0.0129 -0.0053 0.0005 0.7957 -0.0035 -0.0131 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0257 0.0006 0.0120 -0.0022 ( 59.51%) -0.7714* H 4 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0068 -0.0003 -0.0033 -0.0280 0.0000 16. (0.01340) BD*( 1) C 1- H 5 ( 41.13%) 0.6413* C 1 s( 34.89%)p 1.86( 65.02%)d 0.00( 0.09%) 0.0000 -0.5905 0.0132 -0.0010 -0.0005 -0.6797 0.0031 0.0079 -0.0013 -0.4336 -0.0074 0.0094 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0270 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0046 -0.0014 0.0126 -0.0020 ( 58.87%) -0.7673* H 5 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0023 -0.0003 0.0239 0.0154 0.0000 17. (0.01767) BD*( 1) O 2- O 3 ( 37.41%) 0.6116* O 2 s( 21.63%)p 3.61( 78.16%)d 0.01( 0.21%) 0.0000 0.4636 -0.0372 -0.0010 -0.0001 -0.7448 0.0539 -0.0019 0.0000 -0.4731 -0.0085 -0.0037 0.0023 0.0000 0.0000 0.0000 0.0000 0.0340 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0059 0.0007 -0.0293 0.0026 ( 62.59%) -0.7912* O 3 s( 9.43%)p 9.56( 90.14%)d 0.05( 0.43%) 0.0000 0.3003 -0.0640 -0.0048 0.0000 0.8273 -0.0648 0.0103 -0.0006 0.4596 -0.0380 0.0039 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0470 0.0010 0.0000 0.0000 0.0000 0.0000 0.0315 0.0014 -0.0330 -0.0005 18. (0.00776) RY ( 1) C 1 s( 35.07%)p 1.69( 59.33%)d 0.16( 5.60%) 0.0000 -0.0351 0.5773 0.1269 -0.0042 0.0796 0.7507 -0.1055 -0.0240 -0.0608 -0.0686 0.0426 0.0376 0.0000 0.0000 0.0000 0.0000 0.0811 0.0334 0.0000 0.0000 0.0000 0.0000 0.2081 0.0612 0.0161 -0.0324 19. (0.00388) RY ( 2) C 1 s( 0.00%)p 1.00( 80.82%)d 0.24( 19.18%) 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 -0.0201 0.8844 0.1591 0.0182 0.0000 0.0000 0.4136 -0.1015 -0.0338 -0.0964 0.0000 0.0000 0.0000 0.0000 20. (0.00223) RY ( 3) C 1 s( 3.47%)p24.23( 84.08%)d 3.59( 12.45%) 0.0000 -0.0220 0.1258 0.1330 0.0264 0.0446 -0.1571 -0.1034 -0.2158 -0.0117 -0.8397 0.2199 -0.0579 0.0000 0.0000 0.0000 0.0000 -0.1983 0.0224 0.0000 0.0000 0.0000 0.0000 -0.1468 -0.0537 -0.1833 0.1632 21. (0.00044) RY ( 4) C 1 s( 3.74%)p 4.42( 16.52%)d21.31( 79.74%) 0.0000 0.0036 0.0088 0.1903 -0.0335 0.0178 0.1952 0.1308 0.1192 0.0119 0.0314 -0.0771 -0.2974 0.0000 0.0000 0.0000 0.0000 -0.4156 0.1053 0.0000 0.0000 0.0000 0.0000 -0.6472 0.1339 0.3409 -0.2461 22. (0.00009) RY ( 5) C 1 s( 30.51%)p 1.14( 34.88%)d 1.13( 34.60%) 23. (0.00000) RY ( 6) C 1 s( 21.74%)p 0.52( 11.38%)d 3.08( 66.88%) 24. (0.00000) RY ( 7) C 1 s( 17.00%)p 2.88( 49.04%)d 2.00( 33.96%) 25. (0.00000) RY ( 8) C 1 s( 21.35%)p 2.45( 52.22%)d 1.24( 26.43%) 26. (0.00000) RY ( 9) C 1 s( 87.19%)p 0.06( 5.07%)d 0.09( 7.74%) 27. (0.00000) RY (10) C 1 s( 1.67%)p56.99( 95.28%)d 1.83( 3.05%) 28. (0.00000) RY (11) C 1 s( 4.36%)p12.55( 54.67%)d 9.41( 40.97%) 29. (0.00000) RY (12) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY (13) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 31. (0.00000) RY (14) C 1 s( 13.40%)p 4.03( 53.96%)d 2.44( 32.64%) 32. (0.00000) RY (15) C 1 s( 0.96%)p 1.80( 1.72%)d99.99( 97.32%) 33. (0.00000) RY (16) C 1 s( 0.00%)p 1.00( 17.57%)d 4.69( 82.43%) 34. (0.00000) RY (17) C 1 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 35. (0.00000) RY (18) C 1 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 36. (0.00000) RY (19) C 1 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 37. (0.00000) RY (20) C 1 s( 24.14%)p 1.61( 38.82%)d 1.53( 37.04%) 38. (0.00000) RY (21) C 1 s( 11.51%)p 1.70( 19.55%)d 5.99( 68.95%) 39. (0.00000) RY (22) C 1 s( 23.66%)p 1.02( 24.12%)d 2.21( 52.22%) 40. (0.00528) RY ( 1) O 2 s( 29.10%)p 1.35( 39.20%)d 1.09( 31.70%) 0.0000 0.0136 0.5369 0.0501 0.0016 0.0277 0.1834 -0.0404 -0.0075 -0.0458 0.5924 -0.0516 0.0134 0.0000 0.0000 0.0000 0.0000 0.2519 -0.0193 0.0000 0.0000 0.0000 0.0000 -0.4826 -0.0581 0.1298 0.0087 41. (0.00280) RY ( 2) O 2 s( 0.00%)p 1.00( 9.65%)d 9.36( 90.35%) 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 -0.0161 -0.2264 -0.2113 -0.0197 0.0000 0.0000 0.9031 0.0672 0.2845 -0.0494 0.0000 0.0000 0.0000 0.0000 42. (0.00202) RY ( 3) O 2 s( 2.13%)p22.05( 46.96%)d23.91( 50.91%) 0.0000 0.0183 0.1228 -0.0764 0.0065 0.0311 -0.1210 -0.1921 -0.0056 0.0098 -0.6334 -0.1226 0.0276 0.0000 0.0000 0.0000 0.0000 0.5346 0.0972 0.0000 0.0000 0.0000 0.0000 -0.4313 0.1309 -0.1028 0.0119 43. (0.00099) RY ( 4) O 2 s( 11.78%)p 6.65( 78.34%)d 0.84( 9.87%) 0.0000 0.0150 0.3238 -0.1132 -0.0003 -0.0382 -0.8502 -0.1541 0.0382 -0.0414 0.1740 0.0192 -0.0396 0.0000 0.0000 0.0000 0.0000 0.0969 -0.0200 0.0000 0.0000 0.0000 0.0000 0.2799 -0.0271 -0.0901 -0.0419 44. (0.00041) RY ( 5) O 2 s( 28.28%)p 1.49( 42.23%)d 1.04( 29.49%) 0.0000 0.0178 -0.3755 0.3761 0.0022 -0.0160 -0.3053 -0.2858 0.0385 0.0111 0.0705 0.4905 -0.0033 0.0000 0.0000 0.0000 0.0000 -0.1486 -0.0299 0.0000 0.0000 0.0000 0.0000 -0.4489 0.0320 0.2627 -0.0203 45. (0.00000) RY ( 6) O 2 s( 39.12%)p 1.15( 45.09%)d 0.40( 15.79%) 46. (0.00000) RY ( 7) O 2 s( 4.11%)p17.27( 70.93%)d 6.08( 24.96%) 47. (0.00000) RY ( 8) O 2 s( 17.83%)p 4.00( 71.37%)d 0.61( 10.80%) 48. (0.00000) RY ( 9) O 2 s( 3.28%)p 8.08( 26.54%)d21.37( 70.18%) 49. (0.00000) RY (10) O 2 s( 0.00%)p 1.00( 89.50%)d 0.12( 10.50%) 50. (0.00000) RY (11) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 51. (0.00000) RY (12) O 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 52. (0.00000) RY (13) O 2 s( 99.42%)p 0.00( 0.42%)d 0.00( 0.16%) 53. (0.00000) RY (14) O 2 s( 16.06%)p 0.76( 12.16%)d 4.47( 71.78%) 54. (0.00000) RY (15) O 2 s( 12.31%)p 3.88( 47.84%)d 3.24( 39.84%) 55. (0.00000) RY (16) O 2 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 56. (0.00000) RY (17) O 2 s( 0.00%)p 1.00( 1.04%)d94.93( 98.96%) 57. (0.00000) RY (18) O 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 58. (0.00000) RY (19) O 2 s( 11.58%)p 5.22( 60.47%)d 2.42( 27.95%) 59. (0.00000) RY (20) O 2 s( 1.36%)p 2.87( 3.90%)d69.73( 94.74%) 60. (0.00000) RY (21) O 2 s( 17.11%)p 1.13( 19.42%)d 3.71( 63.46%) 61. (0.00000) RY (22) O 2 s( 6.37%)p 5.65( 36.01%)d 9.05( 57.62%) 62. (0.00237) RY ( 1) O 3 s( 17.60%)p 4.30( 75.73%)d 0.38( 6.66%) 0.0000 0.0048 0.3928 -0.1473 -0.0020 0.0202 0.4725 0.1071 0.0340 0.0269 -0.6899 -0.2094 0.0212 0.0000 0.0000 0.0000 0.0000 0.1288 0.0297 0.0000 0.0000 0.0000 0.0000 -0.2072 -0.0662 0.0430 -0.0033 63. (0.00145) RY ( 2) O 3 s( 0.00%)p 1.00( 86.26%)d 0.16( 13.74%) 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 -0.0005 0.9039 0.2133 -0.0047 0.0000 0.0000 -0.3481 -0.0509 -0.1072 -0.0463 0.0000 0.0000 0.0000 0.0000 64. (0.00024) RY ( 3) O 3 s( 23.72%)p 2.64( 62.60%)d 0.58( 13.68%) 0.0000 0.0168 0.4660 -0.1403 0.0104 0.0668 0.3253 -0.0503 -0.0525 0.0326 0.4490 0.5547 0.0101 0.0000 0.0000 0.0000 0.0000 0.1037 -0.0371 0.0000 0.0000 0.0000 0.0000 -0.2905 0.1008 0.1678 -0.0440 65. (0.00006) RY ( 4) O 3 s( 42.52%)p 0.79( 33.55%)d 0.56( 23.93%) 66. (0.00002) RY ( 5) O 3 s( 8.15%)p 3.38( 27.53%)d 7.90( 64.33%) 67. (0.00000) RY ( 6) O 3 s( 13.51%)p 5.35( 72.29%)d 1.05( 14.20%) 68. (0.00000) RY ( 7) O 3 s( 15.90%)p 0.83( 13.21%)d 4.46( 70.89%) 69. (0.00000) RY ( 8) O 3 s( 94.65%)p 0.04( 3.78%)d 0.02( 1.57%) 70. (0.00000) RY ( 9) O 3 s( 0.36%)p99.99( 98.48%)d 3.19( 1.16%) 71. (0.00000) RY (10) O 3 s( 52.91%)p 0.50( 26.42%)d 0.39( 20.67%) 72. (0.00000) RY (11) O 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 73. (0.00000) RY (12) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 74. (0.00000) RY (13) O 3 s( 5.20%)p10.39( 54.06%)d 7.83( 40.74%) 75. (0.00000) RY (14) O 3 s( 6.42%)p 5.51( 35.34%)d 9.08( 58.24%) 76. (0.00000) RY (15) O 3 s( 0.00%)p 1.00( 12.08%)d 7.28( 87.92%) 77. (0.00000) RY (16) O 3 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 78. (0.00000) RY (17) O 3 s( 0.00%)p 1.00( 1.40%)d70.25( 98.60%) 79. (0.00000) RY (18) O 3 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 80. (0.00000) RY (19) O 3 s( 6.33%)p11.27( 71.38%)d 3.52( 22.28%) 81. (0.00000) RY (20) O 3 s( 3.05%)p 2.20( 6.69%)d29.61( 90.26%) 82. (0.00000) RY (21) O 3 s( 8.38%)p 1.20( 10.09%)d 9.73( 81.53%) 83. (0.00000) RY (22) O 3 s( 0.94%)p10.37( 9.70%)d95.53( 89.37%) 84. (0.00334) RY ( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0066 0.9989 -0.0003 -0.0441 0.0138 0.0000 85. (0.00012) RY ( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 86. (0.00010) RY ( 3) H 4 s( 16.58%)p 5.03( 83.42%) -0.0225 0.0140 0.4063 0.5419 0.7353 0.0000 87. (0.00007) RY ( 4) H 4 s( 45.77%)p 1.19( 54.23%) 88. (0.00000) RY ( 5) H 4 s( 37.95%)p 1.64( 62.05%) 89. (0.00077) RY ( 1) H 5 s( 98.36%)p 0.02( 1.64%) 0.0059 0.9917 -0.0043 0.1099 0.0658 0.0000 90. (0.00021) RY ( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 91. (0.00009) RY ( 3) H 5 s( 18.95%)p 4.28( 81.05%) 92. (0.00003) RY ( 4) H 5 s( 78.08%)p 0.28( 21.92%) 93. (0.00000) RY ( 5) H 5 s( 4.69%)p20.30( 95.31%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. LP ( 1) O 2 -- -- 90.0 95.8 -- -- -- -- 6. LP ( 2) O 3 -- -- 90.0 124.1 -- -- -- -- 7. LP ( 3) O 3 -- -- 0.7 26.2 -- -- -- -- 8. BD ( 1) C 1- O 2 90.0 148.6 90.0 149.7 1.1 90.0 327.5 1.1 9. BD ( 2) C 1- O 2 90.0 148.6 2.7 147.4 87.3 1.1 310.5 88.9 11. BD ( 1) C 1- H 5 90.0 33.3 90.0 34.5 1.2 -- -- -- 12. BD ( 1) O 2- O 3 90.0 209.3 90.0 212.5 3.1 -- -- -- 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 2:- C 1-: O 3 63.3/36.7 3.9915 9 7 10 11 7 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. LP ( 1) O 2 15. BD*( 1) C 1- H 4 4.35 0.93 0.057 4. LP ( 1) O 2 16. BD*( 1) C 1- H 5 3.32 0.92 0.049 4. LP ( 1) O 2 18. RY ( 1) C 1 4.91 1.77 0.083 4. LP ( 1) O 2 22. RY ( 5) C 1 0.67 2.57 0.037 4. LP ( 1) O 2 23. RY ( 6) C 1 0.62 4.96 0.050 4. LP ( 1) O 2 26. RY ( 9) C 1 0.65 16.75 0.093 4. LP ( 1) O 2 38. RY (21) C 1 0.61 3.08 0.039 4. LP ( 1) O 2 62. RY ( 1) O 3 0.98 1.58 0.035 5. LP ( 1) O 3 13. BD*( 1) C 1- O 2 1.71 1.13 0.039 5. LP ( 1) O 3 42. RY ( 3) O 2 0.63 2.45 0.035 5. LP ( 1) O 3 43. RY ( 4) O 2 0.65 1.69 0.029 6. LP ( 2) O 3 13. BD*( 1) C 1- O 2 5.21 0.77 0.056 6. LP ( 2) O 3 16. BD*( 1) C 1- H 5 0.79 0.67 0.021 6. LP ( 2) O 3 40. RY ( 1) O 2 2.13 1.25 0.046 7. LP ( 3) O 3 14. BD*( 2) C 1- O 2 41.56 0.15 0.071 7. LP ( 3) O 3 41. RY ( 2) O 2 2.14 1.95 0.058 7. LP ( 3) O 3 49. RY (10) O 2 0.56 1.36 0.025 8. BD ( 1) C 1- O 2 62. RY ( 1) O 3 0.84 1.97 0.036 9. BD ( 2) C 1- O 2 14. BD*( 2) C 1- O 2 3.56 0.37 0.032 9. BD ( 2) C 1- O 2 63. RY ( 2) O 3 1.33 1.45 0.039 10. BD ( 1) C 1- H 4 17. BD*( 1) O 2- O 3 0.79 0.75 0.022 11. BD ( 1) C 1- H 5 17. BD*( 1) O 2- O 3 6.03 0.75 0.060 11. BD ( 1) C 1- H 5 42. RY ( 3) O 2 0.59 2.34 0.033 12. BD ( 1) O 2- O 3 15. BD*( 1) C 1- H 4 1.09 1.15 0.032 12. BD ( 1) O 2- O 3 16. BD*( 1) C 1- H 5 1.72 1.15 0.040 12. BD ( 1) O 2- O 3 20. RY ( 3) C 1 2.73 2.04 0.067 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH2O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.29577 2. CR ( 1) O 2 2.00000 -19.30286 3. CR ( 1) O 3 2.00000 -19.13671 4. LP ( 1) O 2 1.97487 -0.58997 18(v),15(v),16(v),62(v) 22(v),26(v),23(v),38(v) 5. LP ( 1) O 3 1.99300 -0.69379 13(v),43(v),42(v) 6. LP ( 2) O 3 1.97906 -0.33548 13(v),40(v),16(r) 7. LP ( 3) O 3 1.68583 -0.26729 14(v),41(v),49(v) 8. BD ( 1) C 1- O 2 1.99843 -0.98243 62(v) 9. BD ( 2) C 1- O 2 1.99840 -0.48139 14(g),63(v) 10. BD ( 1) C 1- H 4 1.99485 -0.58136 17(v) 11. BD ( 1) C 1- H 5 1.98230 -0.58195 17(v),42(v) 12. BD ( 1) O 2- O 3 1.98941 -0.81785 20(v),16(v),15(v) ------ non-Lewis ---------------------------------- 13. BD*( 1) C 1- O 2 0.01227 0.43234 14. BD*( 2) C 1- O 2 0.30732 -0.11334 15. BD*( 1) C 1- H 4 0.01844 0.33555 16. BD*( 1) C 1- H 5 0.01340 0.33331 17. BD*( 1) O 2- O 3 0.01767 0.17218 18. RY ( 1) C 1 0.00776 1.17941 19. RY ( 2) C 1 0.00388 0.57161 20. RY ( 3) C 1 0.00223 1.22297 21. RY ( 4) C 1 0.00044 1.69490 22. RY ( 5) C 1 0.00009 1.98051 23. RY ( 6) C 1 0.00000 4.37198 24. RY ( 7) C 1 0.00000 1.99983 25. RY ( 8) C 1 0.00000 1.30452 26. RY ( 9) C 1 0.00000 16.15699 27. RY (10) C 1 0.00000 2.08662 28. RY (11) C 1 0.00000 1.57119 29. RY (12) C 1 0.00000 1.67526 30. RY (13) C 1 0.00000 1.23753 31. RY (14) C 1 0.00000 1.80264 32. RY (15) C 1 0.00000 2.84529 33. RY (16) C 1 0.00000 1.63743 34. RY (17) C 1 0.00000 2.31487 35. RY (18) C 1 0.00000 1.74725 36. RY (19) C 1 0.00000 2.16781 37. RY (20) C 1 0.00000 2.59633 38. RY (21) C 1 0.00000 2.48733 39. RY (22) C 1 0.00000 2.89431 40. RY ( 1) O 2 0.00528 0.91524 41. RY ( 2) O 2 0.00280 1.68483 42. RY ( 3) O 2 0.00202 1.75582 43. RY ( 4) O 2 0.00099 0.99515 44. RY ( 5) O 2 0.00041 1.18210 45. RY ( 6) O 2 0.00000 3.21316 46. RY ( 7) O 2 0.00000 3.80701 47. RY ( 8) O 2 0.00000 3.77462 48. RY ( 9) O 2 0.00000 5.09377 49. RY (10) O 2 0.00000 1.09256 50. RY (11) O 2 0.00000 0.24035 51. RY (12) O 2 0.00000 4.77621 52. RY (13) O 2 0.00000 48.82040 53. RY (14) O 2 0.00000 4.04047 54. RY (15) O 2 0.00000 4.06898 55. RY (16) O 2 0.00000 6.71264 56. RY (17) O 2 0.00000 1.60862 57. RY (18) O 2 0.00000 6.68247 58. RY (19) O 2 0.00000 2.30723 59. RY (20) O 2 0.00000 6.71718 60. RY (21) O 2 0.00000 2.39473 61. RY (22) O 2 0.00000 4.01528 62. RY ( 1) O 3 0.00237 0.98784 63. RY ( 2) O 3 0.00145 0.97247 64. RY ( 3) O 3 0.00024 1.14007 65. RY ( 4) O 3 0.00006 1.32462 66. RY ( 5) O 3 0.00002 2.26893 67. RY ( 6) O 3 0.00000 2.80382 68. RY ( 7) O 3 0.00000 3.62432 69. RY ( 8) O 3 0.00000 46.57514 70. RY ( 9) O 3 0.00000 4.96848 71. RY (10) O 3 0.00000 2.23017 72. RY (11) O 3 0.00000 0.46821 73. RY (12) O 3 0.00000 4.95144 74. RY (13) O 3 0.00000 2.89331 75. RY (14) O 3 0.00000 4.30829 76. RY (15) O 3 0.00000 1.80308 77. RY (16) O 3 0.00000 6.67829 78. RY (17) O 3 0.00000 1.76142 79. RY (18) O 3 0.00000 6.60561 80. RY (19) O 3 0.00000 4.44548 81. RY (20) O 3 0.00000 5.97377 82. RY (21) O 3 0.00000 1.95090 83. RY (22) O 3 0.00000 6.17784 84. RY ( 1) H 4 0.00334 0.40987 85. RY ( 2) H 4 0.00012 1.66878 86. RY ( 3) H 4 0.00010 2.42591 87. RY ( 4) H 4 0.00007 2.09423 88. RY ( 5) H 4 0.00000 2.14365 89. RY ( 1) H 5 0.00077 0.42514 90. RY ( 2) H 5 0.00021 1.66355 91. RY ( 3) H 5 0.00009 2.48013 92. RY ( 4) H 5 0.00003 2.07621 93. RY ( 5) H 5 0.00000 2.13821 ------------------------------- Total Lewis 23.59613 ( 98.3172%) Valence non-Lewis 0.36909 ( 1.5379%) Rydberg non-Lewis 0.03479 ( 0.1449%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 1 3 3 END BOND D 1 2 S 1 4 S 1 5 S 2 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 0.99999999999999 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 1 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.05397758 2 5 0 18 0 1.618 1.074 2 7/16 0.04906066 8 42 0 0 0 0.105 0.062 QPNRT(7/16): D(0)=0.06598094; D(w)=0.04906066; dbmax=0.105; dbrms=0.062 Timing(sec): search=0.20; Gram matrix=0.01; minimize=0.00; other=0.11 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 ---- --- --- --- --- --- 1. C 0 2 0 1 1 2. O 2 1 1 0 0 3. O 0 1 3 0 0 4. H 1 0 0 0 0 5. H 1 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 44.84 2 30.36 ( C 1- O 2), C 1- O 3, O 2, ( O 3) 3 16.87 ( C 1- O 2), O 2- O 3, C 1, ( O 3) 4 2.74 C 1- O 2, ( C 1- H 5), ( O 2- O 3), O 3 5 2.00 C 1- O 2, ( C 1- H 5), ( O 2- O 3), H 5 6 1.65 C 1- O 2, ( C 1- H 4), ( O 2- O 3), H 4 7 1.55 ( C 1- O 2), ( C 1- O 2), C 1- O 3, C 1- O 3, O 2, O 2, ( O 3), ( O 3) others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 ---- ------ ------ ------ ------ ------ 1. C t 0.1687 1.5607 0.3345 0.9835 0.9526 c --- 0.9723 0.1351 0.7964 0.7837 i --- 0.5883 0.1994 0.1871 0.1688 2. O t 1.5607 1.3345 1.1048 0.0000 0.0000 c 0.9723 --- 0.8254 0.0000 0.0000 i 0.5883 --- 0.2794 0.0000 0.0000 3. O t 0.3345 1.1048 2.5242 0.0000 0.0000 c 0.1351 0.8254 --- 0.0000 0.0000 i 0.1994 0.2794 --- 0.0000 0.0000 4. H t 0.9835 0.0000 0.0000 0.0165 0.0000 c 0.7964 0.0000 0.0000 --- 0.0000 i 0.1871 0.0000 0.0000 --- 0.0000 5. H t 0.9526 0.0000 0.0000 0.0000 0.0200 c 0.7837 0.0000 0.0000 0.0000 --- i 0.1688 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.8313 2.6876 1.1437 8.0000 2. O 2.6655 1.7978 0.8677 8.0000 3. O 1.4393 0.9605 0.4788 7.9270 4. H 0.9835 0.7964 0.1871 2.0000 5. H 0.9526 0.7837 0.1688 1.9452 $NRTSTR STR ! Wgt=44.84%; rhoNL=0.40387; D(0)=0.06598 LONE 2 1 3 3 END BOND D 1 2 S 1 4 S 1 5 S 2 3 END END STR ! Wgt=30.36%; rhoNL=0.62177; D(0)=0.08183 LONE 2 2 3 2 END BOND S 1 2 S 1 3 S 1 4 S 1 5 S 2 3 END END STR ! Wgt=16.87%; rhoNL=1.25333; D(0)=0.11614 LONE 1 1 2 1 3 2 END BOND S 1 2 S 1 4 S 1 5 D 2 3 END END STR ! Wgt=2.74%; rhoNL=2.27282; D(0)=0.15636 LONE 2 1 3 4 END BOND T 1 2 S 1 4 END END STR ! Wgt=2.00%; rhoNL=2.20493; D(0)=0.15401 LONE 2 1 3 3 5 1 END BOND T 1 2 S 1 4 END END STR ! Wgt=1.65%; rhoNL=2.26008; D(0)=0.15593 LONE 2 1 3 3 4 1 END BOND T 1 2 S 1 5 END END STR ! Wgt=1.55%; rhoNL=1.33791; D(0)=0.11999 LONE 2 3 3 1 END BOND D 1 3 S 1 4 S 1 5 S 2 3 END END $END NBO analysis completed in 0.47 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 51102745 words (389.88 MB) Maximum scratch memory used by G16NBO was 21730 words (0.17 MB) Opening RunExU unformatted file "/scratch/webmo-1704971/385491/Gau-111484.EUF" Read unf file /scratch/webmo-1704971/385491/Gau-111484.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title CH2O2 formaldehyde-O-oxide NAtoms= 5 NBasis= 93 NBsUse= 93 ICharg= 0 Multip= 1 NE= 24 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 5 LenBuf= 4000 NRI=1 N= 5 Recovered energy= -189.649185596 dipole= 1.723603445739 -0.131729116610 0.000000000000 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,NBO7Read)\\CH2O2 for maldehyde-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,1,1.082308497,2,115.2985979,3, 180.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-189.6491856\RMSD=4.466 e-09\Dipole=-0.786087,0.,-1.5395547\Quadrupole=-0.1620159,-0.4130818,0 .5750977,0.,-0.2311873,0.\PG=CS [SG(C1H2O2)]\\@ The archive entry for this job was punched. Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 0 minutes 44.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 21:53:56 2026.