Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385456/Gau-79749.inp" -scrdir="/scratch/webmo-1704971/385456/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 79751. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 7-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------ CHO(+1) formylium cation ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C O 1 B1 H 1 B2 2 A1 Variables: B1 1.10181 B2 1.09659 A1 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 1.101806 3 1 0 0.000000 0.000000 -1.096585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.101806 0.000000 3 H 1.096585 2.198391 0.000000 Stoichiometry CHO(1+) Framework group C*V[C*(HCO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 -0.514524 2 8 0 0.000000 0.000000 0.587282 3 1 0 0.000000 0.000000 -1.611109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 45.0359606 45.0359606 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 **** There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 92 primitive gaussians, 64 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 27.8746187450 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 60 RedAO= T EigKep= 6.74D-04 NBF= 30 4 13 13 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 13 13 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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=15907325. 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) = -113.584196246 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0032 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.60143 -10.69034 -1.53680 -0.98733 -0.87910 Alpha occ. eigenvalues -- -0.83048 -0.83048 Alpha virt. eigenvalues -- -0.38570 -0.38570 -0.25714 -0.18388 -0.12143 Alpha virt. eigenvalues -- -0.12143 -0.08664 0.00764 0.01039 0.01039 Alpha virt. eigenvalues -- 0.04703 0.13447 0.22743 0.22743 0.29607 Alpha virt. eigenvalues -- 0.29607 0.29730 0.45144 0.45636 0.45636 Alpha virt. eigenvalues -- 0.49943 0.74833 0.74833 0.76810 1.08153 Alpha virt. eigenvalues -- 1.20816 1.20816 1.34086 1.34905 1.34905 Alpha virt. eigenvalues -- 1.89649 1.89649 2.06552 2.29515 2.32102 Alpha virt. eigenvalues -- 2.32102 2.44576 2.79919 2.79919 2.89299 Alpha virt. eigenvalues -- 2.98346 2.98346 3.56978 4.61984 4.61984 Alpha virt. eigenvalues -- 5.60573 6.30727 6.30727 6.62785 6.62785 Alpha virt. eigenvalues -- 6.88180 23.79313 49.54390 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.60143 -10.69034 -1.53680 -0.98733 -0.87910 1 1 C 1S -0.00006 0.56280 -0.06948 -0.09439 0.02026 2 2S 0.00026 0.46296 -0.10431 -0.14992 0.03239 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00005 0.00049 0.12005 -0.12845 -0.16998 6 3S 0.00066 0.02363 0.26467 0.44094 -0.11253 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00027 0.00730 0.11722 -0.15832 -0.22074 10 4S 0.00249 0.02500 0.08728 0.33069 -0.05462 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00628 0.01581 0.00006 -0.04612 -0.09193 14 5S -0.00070 -0.00021 0.00969 0.00846 0.00895 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ -0.00024 0.00259 0.00784 -0.01288 0.00290 18 6D 0 -0.00073 0.00262 0.02354 0.00985 -0.01046 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 0.00000 -0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00146 0.00988 0.03608 0.00575 -0.01369 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 -0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.55126 -0.00024 -0.10953 0.03903 -0.05545 29 2S 0.46975 -0.00008 -0.17513 0.06381 -0.09038 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ -0.00144 -0.00110 -0.09858 -0.05649 0.25877 33 3S 0.01416 0.00013 0.50899 -0.19917 0.28025 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ -0.00081 0.00430 -0.13411 -0.07493 0.35502 37 4S -0.01098 -0.03285 0.26086 -0.20872 0.41743 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00287 0.01449 -0.03460 -0.03643 0.16807 41 5S -0.00032 -0.01141 -0.03820 -0.03772 0.04750 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00038 0.00110 0.00540 0.02582 -0.00637 45 6D 0 0.00042 0.00005 0.01060 0.00120 -0.01380 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 0.00000 0.00000 -0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00035 -0.00347 0.01386 0.00124 -0.01447 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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 H 1S -0.00008 -0.00042 0.00429 0.16638 0.08033 56 2S 0.00334 -0.00888 -0.03211 0.22270 0.12180 57 3S 0.00202 0.00886 0.00132 -0.01963 -0.00646 58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PZ 0.00065 -0.00312 -0.00727 0.03537 0.01835 6 7 8 9 10 O O V V V Eigenvalues -- -0.83048 -0.83048 -0.38570 -0.38570 -0.25714 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.05640 2 2S 0.00000 0.00000 0.00000 0.00000 -0.09530 3 2PX 0.00000 0.17514 0.25529 0.00000 0.00000 4 2PY 0.17514 0.00000 0.00000 0.25529 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.08534 6 3S 0.00000 0.00000 0.00000 0.00000 0.29174 7 3PX 0.00000 0.25043 0.40761 0.00000 0.00000 8 3PY 0.25043 0.00000 0.00000 0.40761 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.11435 10 4S 0.00000 0.00000 0.00000 0.00000 1.06638 11 4PX 0.00000 0.11488 0.49931 0.00000 0.00000 12 4PY 0.11488 0.00000 0.00000 0.49931 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.18739 14 5S 0.00000 0.00000 0.00000 0.00000 0.29019 15 5PX 0.00000 0.00864 0.09269 0.00000 0.00000 16 5PY 0.00864 0.00000 0.00000 0.09269 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.16624 18 6D 0 0.00000 0.00000 0.00000 0.00000 -0.04038 19 6D+1 0.00000 0.02415 -0.01862 0.00000 0.00000 20 6D-1 0.02415 0.00000 0.00000 -0.01862 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 -0.05474 24 7D+1 0.00000 0.02150 -0.07833 0.00000 0.00000 25 7D-1 0.02150 0.00000 0.00000 -0.07833 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.03020 29 2S 0.00000 0.00000 0.00000 0.00000 0.05083 30 2PX 0.00000 0.25722 -0.20541 0.00000 0.00000 31 2PY 0.25722 0.00000 0.00000 -0.20541 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.08604 33 3S 0.00000 0.00000 0.00000 0.00000 -0.18670 34 3PX 0.00000 0.38295 -0.30302 0.00000 0.00000 35 3PY 0.38295 0.00000 0.00000 -0.30302 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.13084 37 4S 0.00000 0.00000 0.00000 0.00000 -0.29141 38 4PX 0.00000 0.27075 -0.30812 0.00000 0.00000 39 4PY 0.27075 0.00000 0.00000 -0.30812 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.12820 41 5S 0.00000 0.00000 0.00000 0.00000 0.08173 42 5PX 0.00000 -0.01678 -0.16369 0.00000 0.00000 43 5PY -0.01678 0.00000 0.00000 -0.16369 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 -0.11837 45 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00319 46 6D+1 0.00000 -0.01131 -0.00396 0.00000 0.00000 47 6D-1 -0.01131 0.00000 0.00000 -0.00396 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 -0.00496 51 7D+1 0.00000 -0.04088 -0.01610 0.00000 0.00000 52 7D-1 -0.04088 0.00000 0.00000 -0.01610 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.16329 56 2S 0.00000 0.00000 0.00000 0.00000 -0.51326 57 3S 0.00000 0.00000 0.00000 0.00000 -0.97670 58 4PX 0.00000 0.01132 0.02966 0.00000 0.00000 59 4PY 0.01132 0.00000 0.00000 0.02966 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.01867 11 12 13 14 15 V V V V V Eigenvalues -- -0.18388 -0.12143 -0.12143 -0.08664 0.00764 1 1 C 1S 0.02993 0.00000 0.00000 -0.01391 -0.04598 2 2S 0.05081 0.00000 0.00000 -0.02273 -0.07806 3 2PX 0.00000 -0.12635 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.12635 0.00000 0.00000 5 2PZ 0.06744 0.00000 0.00000 -0.02569 -0.00466 6 3S -0.22904 0.00000 0.00000 0.06606 0.21012 7 3PX 0.00000 -0.22827 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.22827 0.00000 0.00000 9 3PZ 0.12448 0.00000 0.00000 -0.05755 -0.00453 10 4S -0.16041 0.00000 0.00000 -0.51365 3.16898 11 4PX 0.00000 -0.14195 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.14195 0.00000 0.00000 13 4PZ 0.27583 0.00000 0.00000 -0.86191 0.71529 14 5S 1.41465 0.00000 0.00000 -0.50662 0.69167 15 5PX 0.00000 1.06659 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 1.06659 0.00000 0.00000 17 5PZ -0.06258 0.00000 0.00000 -1.62971 -1.11447 18 6D 0 -0.01393 0.00000 0.00000 -0.01990 -0.00824 19 6D+1 0.00000 -0.00386 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 -0.00386 0.00000 0.00000 21 6D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.02993 0.00000 0.00000 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54 7D-2 0.00000 0.00000 0.00000 0.00000 55 3 H 1S 0.00000 0.00000 -0.00000 0.00000 0.06831 56 2S 0.00000 0.00000 -0.00000 0.00000 0.06598 57 3S 0.00000 0.00000 0.00000 0.00000 -0.00283 58 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 59 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 60 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 0.13110 57 3S -0.00832 0.00102 58 4PX 0.00000 0.00000 0.00026 59 4PY 0.00000 0.00000 0.00000 0.00026 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00330 Gross orbital populations: 1 1 1 C 1S 1.10404 2 2S 0.88370 3 2PX 0.15337 4 2PY 0.15337 5 2PZ 0.31090 6 3S 0.86317 7 3PX 0.33629 8 3PY 0.33629 9 3PZ 0.49847 10 4S 0.48736 11 4PX 0.13541 12 4PY 0.13541 13 4PZ 0.05045 14 5S 0.01792 15 5PX 0.00481 16 5PY 0.00481 17 5PZ 0.01168 18 6D 0 0.01198 19 6D+1 0.00851 20 6D-1 0.00851 21 6D+2 0.00000 22 6D-2 0.00000 23 7D 0 0.01397 24 7D+1 0.01712 25 7D-1 0.01712 26 7D+2 0.00000 27 7D-2 0.00000 28 2 O 1S 1.08411 29 2S 0.90887 30 2PX 0.29437 31 2PY 0.29437 32 2PZ 0.35872 33 3S 1.07452 34 3PX 0.62532 35 3PY 0.62532 36 3PZ 0.70318 37 4S 0.77727 38 4PX 0.41741 39 4PY 0.41741 40 4PZ 0.23520 41 5S -0.02270 42 5PX -0.01561 43 5PY -0.01561 44 5PZ -0.03270 45 6D 0 0.00308 46 6D+1 0.00145 47 6D-1 0.00145 48 6D+2 0.00000 49 6D-2 -0.00000 50 7D 0 0.00543 51 7D+1 0.01887 52 7D-1 0.01887 53 7D+2 0.00000 54 7D-2 0.00000 55 3 H 1S 0.23230 56 2S 0.41763 57 3S -0.02588 58 4PX 0.00266 59 4PY 0.00266 60 4PZ 0.02735 Condensed to atoms (all electrons): 1 2 3 1 C 4.699116 0.508092 0.357489 2 O 0.508092 7.285194 -0.014692 3 H 0.357489 -0.014692 0.313912 Mulliken charges: 1 1 C 0.435303 2 O 0.221406 3 H 0.343290 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.778594 2 O 0.221406 Electronic spatial extent (au): = 40.4197 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.7272 Tot= 3.7272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7594 YY= -8.7594 ZZ= -3.4971 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7541 YY= -1.7541 ZZ= 3.5081 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.8459 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0308 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0308 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.2918 YYYY= -6.2918 ZZZZ= -14.0728 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0973 XXZZ= -5.8201 YYZZ= -5.8201 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.787461874497D+01 E-N=-3.172929436572D+02 KE= 1.132179234886D+02 Symmetry A1 KE= 1.047859052990D+02 Symmetry A2 KE= 2.498972608645D-51 Symmetry B1 KE= 4.216009094772D+00 Symmetry B2 KE= 4.216009094772D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.601427 29.126926 2 O -10.690337 15.947939 3 O -1.536799 3.023454 4 O -0.987330 1.637288 5 O -0.879103 2.657346 6 O -0.830481 2.108005 7 O -0.830481 2.108005 8 V -0.385704 1.985600 9 V -0.385704 1.985600 10 V -0.257141 1.233754 11 V -0.183878 0.370124 12 V -0.121431 0.318116 13 V -0.121431 0.318116 14 V -0.086642 0.407428 15 V 0.007642 0.581848 16 V 0.010388 0.586901 17 V 0.010388 0.586901 18 V 0.047031 0.697967 19 V 0.134466 0.927525 20 V 0.227432 1.358686 21 V 0.227432 1.358686 22 V 0.296071 1.120076 23 V 0.296071 1.120076 24 V 0.297300 1.115301 25 V 0.451438 3.070098 26 V 0.456358 1.430043 27 V 0.456358 1.430043 28 V 0.499435 1.990076 29 V 0.748331 2.472671 30 V 0.748331 2.472671 31 V 0.768103 2.076165 32 V 1.081525 3.161849 33 V 1.208162 2.401459 34 V 1.208162 2.401459 35 V 1.340862 4.607206 36 V 1.349052 2.638677 37 V 1.349052 2.638677 38 V 1.896494 3.200151 39 V 1.896494 3.200151 40 V 2.065520 4.117765 41 V 2.295147 4.211789 42 V 2.321017 6.073251 43 V 2.321017 6.073251 44 V 2.445761 4.544454 45 V 2.799186 4.892894 46 V 2.799186 4.892894 47 V 2.892994 6.151917 48 V 2.983460 5.300378 49 V 2.983460 5.300378 50 V 3.569775 6.733664 51 V 4.619840 11.682880 52 V 4.619840 11.682880 53 V 5.605733 12.696756 54 V 6.307272 10.163615 55 V 6.307272 10.163615 56 V 6.627851 10.478906 57 V 6.627851 10.478906 58 V 6.881796 10.887995 59 V 23.793131 60.549559 60 V 49.543900 123.677750 Total kinetic energy from orbitals= 1.132179234886D+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: CHO(+1) formylium cation Storage needed: 11160 in NPA, 14616 in NBO (********** available) GSVD: LWork= 870 too small for GESVD, short by 4275 words or 4275 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99959 -10.58232 2 C 1 S Val( 2S) 1.02309 -0.64683 3 C 1 S Ryd( 3S) 0.00974 0.23742 4 C 1 S Ryd( 5S) 0.00004 14.37189 5 C 1 S Ryd( 4S) 0.00000 7.83977 6 C 1 px Val( 2p) 0.59372 -0.48839 7 C 1 px Ryd( 3p) 0.00002 0.61420 8 C 1 px Ryd( 4p) 0.00024 0.85949 9 C 1 px Ryd( 5p) 0.00000 0.94909 10 C 1 py Val( 2p) 0.59372 -0.48839 11 C 1 py Ryd( 3p) 0.00002 0.61420 12 C 1 py Ryd( 4p) 0.00024 0.85949 13 C 1 py Ryd( 5p) 0.00000 0.94909 14 C 1 pz Val( 2p) 0.95292 -0.31657 15 C 1 pz Ryd( 5p) 0.00912 1.22888 16 C 1 pz Ryd( 4p) 0.00060 0.98703 17 C 1 pz Ryd( 3p) 0.00005 0.75084 18 C 1 dxy Ryd( 4d) 0.00000 2.29038 19 C 1 dxy Ryd( 3d) 0.00000 0.97286 20 C 1 dxz Ryd( 4d) 0.00114 2.72741 21 C 1 dxz Ryd( 3d) 0.00000 1.61445 22 C 1 dyz Ryd( 4d) 0.00114 2.72741 23 C 1 dyz Ryd( 3d) 0.00000 1.61445 24 C 1 dx2y2 Ryd( 4d) 0.00000 2.29038 25 C 1 dx2y2 Ryd( 3d) 0.00000 0.97286 26 C 1 dz2 Ryd( 4d) 0.00099 3.64596 27 C 1 dz2 Ryd( 3d) 0.00001 2.15348 28 O 2 S Cor( 1S) 1.99975 -19.30274 29 O 2 S Val( 2S) 1.70712 -1.33824 30 O 2 S Ryd( 3S) 0.00166 2.15911 31 O 2 S Ryd( 4S) 0.00002 7.16985 32 O 2 S Ryd( 5S) 0.00000 42.60793 33 O 2 px Val( 2p) 1.39722 -0.67825 34 O 2 px Ryd( 3p) 0.00000 0.59151 35 O 2 px Ryd( 4p) 0.00001 2.36000 36 O 2 px Ryd( 5p) 0.00000 2.37089 37 O 2 py Val( 2p) 1.39722 -0.67825 38 O 2 py Ryd( 3p) 0.00000 0.59151 39 O 2 py Ryd( 4p) 0.00001 2.36000 40 O 2 py Ryd( 5p) 0.00000 2.37089 41 O 2 pz Val( 2p) 1.59864 -0.73165 42 O 2 pz Ryd( 3p) 0.00048 0.75652 43 O 2 pz Ryd( 5p) 0.00032 3.53626 44 O 2 pz Ryd( 4p) 0.00002 2.38591 45 O 2 dxy Ryd( 3d) 0.00000 1.13833 46 O 2 dxy Ryd( 4d) 0.00000 6.20913 47 O 2 dxz Ryd( 3d) 0.00763 1.24362 48 O 2 dxz Ryd( 4d) 0.00000 6.40209 49 O 2 dyz Ryd( 3d) 0.00763 1.24362 50 O 2 dyz Ryd( 4d) 0.00000 6.40209 51 O 2 dx2y2 Ryd( 3d) 0.00000 1.13833 52 O 2 dx2y2 Ryd( 4d) 0.00000 6.20913 53 O 2 dz2 Ryd( 3d) 0.01407 1.90754 54 O 2 dz2 Ryd( 4d) 0.00001 6.63030 55 H 3 S Val( 1S) 0.68075 -0.37275 56 H 3 S Ryd( 3S) 0.00016 1.13235 57 H 3 S Ryd( 2S) 0.00001 0.85358 58 H 3 px Ryd( 2p) 0.00002 1.33650 59 H 3 py Ryd( 2p) 0.00002 1.33650 60 H 3 pz Ryd( 2p) 0.00084 2.43537 WARNING: Population inversion found on atom C 1 Population inversion found on atom O 2 Population inversion found on atom H 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.81363 1.99959 3.16344 0.02333 5.18637 O 2 -0.13183 1.99975 6.10020 0.03189 8.13183 H 3 0.31820 0.00000 0.68075 0.00105 0.68180 ======================================================================= * Total * 1.00000 3.99934 9.94439 0.05627 14.00000 Natural Population -------------------------------------------------------- Core 3.99934 ( 99.9836% of 4) Valence 9.94439 ( 99.4439% of 10) Natural Minimal Basis 13.94373 ( 99.5981% of 14) Natural Rydberg Basis 0.05627 ( 0.4019% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.02)2p( 2.14)3S( 0.01)5p( 0.01) O 2 [core]2S( 1.71)2p( 4.39)3d( 0.03) H 3 1S( 0.68) 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 13.98703 0.01297 2 4 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99934 ( 99.984% of 4) Valence Lewis 9.98769 ( 99.877% of 10) ================== ============================ Total Lewis 13.98703 ( 99.907% of 14) ----------------------------------------------------- Valence non-Lewis 0.00352 ( 0.025% of 14) Rydberg non-Lewis 0.00945 ( 0.068% of 14) ================== ============================ Total non-Lewis 0.01297 ( 0.093% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99998) BD ( 1) C 1 - O 2 ( 29.76%) 0.5455* C 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0051 0.0199 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0438 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 70.24%) 0.8381* O 2 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9973 -0.0016 0.0030 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0737 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99998) BD ( 2) C 1 - O 2 ( 29.76%) 0.5455* C 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0051 0.0199 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0438 -0.0009 0.0000 0.0000 0.0000 0.0000 ( 70.24%) 0.8381* O 2 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9973 -0.0016 0.0030 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0737 0.0010 0.0000 0.0000 0.0000 0.0000 3. (1.99989) BD ( 3) C 1 - O 2 ( 33.41%) 0.5780* C 1 s( 42.40%)p 1.36( 57.48%)d 0.00( 0.12%) -0.0000 0.6449 0.0900 -0.0029 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7553 -0.0629 -0.0166 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0342 0.0008 ( 66.59%) 0.8160* O 2 s( 42.66%)p 1.33( 56.54%)d 0.02( 0.80%) -0.0000 0.6528 -0.0222 -0.0018 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7519 0.0077 0.0003 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0896 0.0021 4. (1.99860) BD ( 1) C 1 - H 3 ( 66.00%) 0.8124* C 1 s( 57.98%)p 0.72( 42.00%)d 0.00( 0.02%) -0.0001 0.7605 -0.0388 0.0011 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6472 -0.0282 0.0173 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0125 0.0012 ( 34.00%) 0.5831* H 3 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0003 -0.0001 0.0000 0.0000 0.0345 5. (1.99959) CR ( 1) C 1 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99975) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 7. (1.98923) LP ( 1) O 2 s( 57.31%)p 0.74( 42.53%)d 0.00( 0.16%) -0.0003 0.7569 0.0126 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6521 0.0092 -0.0065 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0405 0.0008 8. (0.00779) RY*( 1) C 1 s( 30.59%)p 2.27( 69.29%)d 0.00( 0.12%) -0.0000 -0.0667 0.5461 0.0570 0.0055 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0750 -0.8277 0.0223 -0.0417 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0252 -0.0240 9. (0.00004) RY*( 2) C 1 s( 18.79%)p 2.15( 40.46%)d 2.17( 40.75%) 10. (0.00001) RY*( 3) C 1 s( 58.23%)p 0.52( 30.17%)d 0.20( 11.60%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 86.15%)p 0.07( 6.21%)d 0.09( 7.63%) 18. (0.00000) RY*(11) C 1 s( 4.17%)p22.28( 93.01%)d 0.68( 2.82%) 19. (0.00000) RY*(12) C 1 s( 0.23%)p99.99( 54.40%)d99.99( 45.38%) 20. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 23. (0.00000) RY*(16) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 25. (0.00000) RY*(18) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(19) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(20) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(21) C 1 s( 95.49%)p 0.02( 2.03%)d 0.03( 2.48%) 29. (0.00000) RY*(22) C 1 s( 5.96%)p 0.83( 4.95%)d14.95( 89.09%) 30. (0.00118) RY*( 1) O 2 s( 59.68%)p 0.52( 31.27%)d 0.15( 9.05%) -0.0000 0.0147 0.7673 -0.0885 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0489 -0.3759 -0.4097 0.0343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2955 -0.0568 31. (0.00019) RY*( 2) O 2 s( 7.97%)p 7.49( 59.66%)d 4.06( 32.37%) 0.0000 -0.0235 0.2802 0.0082 -0.0231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0442 0.6020 -0.4557 -0.1567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5686 -0.0207 32. (0.00000) RY*( 3) O 2 s( 99.95%)p 0.00( 0.03%)d 0.00( 0.02%) 33. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY*( 5) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 38. (0.00000) RY*( 9) O 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*(10) O 2 s( 99.85%)p 0.00( 0.10%)d 0.00( 0.05%) 40. (0.00000) RY*(11) O 2 s( 31.55%)p 2.17( 68.44%)d 0.00( 0.01%) 41. (0.00000) RY*(12) O 2 s( 0.01%)p 1.00( 99.99%)d 0.00( 0.01%) 42. (0.00000) RY*(13) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(14) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) 45. (0.00000) RY*(16) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(17) O 2 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) 47. (0.00000) RY*(18) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(19) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(20) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00001) RY*(21) O 2 s( 0.79%)p52.43( 41.32%)d73.45( 57.89%) 51. (0.00000) RY*(22) O 2 s( 0.25%)p 0.48( 0.12%)d99.99( 99.64%) 52. (0.00016) RY*( 1) H 3 s( 97.46%)p 0.03( 2.54%) -0.0058 0.9871 0.0098 0.0000 0.0000 0.1594 53. (0.00001) RY*( 2) H 3 s(100.00%)p 0.00( 0.00%) 54. (0.00002) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 55. (0.00002) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 56. (0.00001) RY*( 5) H 3 s( 2.66%)p36.57( 97.34%) 57. (0.00000) BD*( 1) C 1 - O 2 ( 70.24%) 0.8381* C 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) ( 29.76%) -0.5455* O 2 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.54%) 58. (0.00000) BD*( 2) C 1 - O 2 ( 70.24%) 0.8381* C 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) ( 29.76%) -0.5455* O 2 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.54%) 59. (0.00027) BD*( 3) C 1 - O 2 ( 66.59%) 0.8160* C 1 s( 42.40%)p 1.36( 57.48%)d 0.00( 0.12%) -0.0000 0.6449 0.0900 -0.0029 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7553 -0.0629 -0.0166 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0342 0.0008 ( 33.41%) -0.5780* O 2 s( 42.66%)p 1.33( 56.54%)d 0.02( 0.80%) -0.0000 0.6528 -0.0222 -0.0018 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7519 0.0077 0.0003 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0896 0.0021 60. (0.00324) BD*( 1) C 1 - H 3 ( 34.00%) 0.5831* C 1 s( 57.98%)p 0.72( 42.00%)d 0.00( 0.02%) 0.0001 -0.7605 0.0388 -0.0011 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6472 0.0282 -0.0173 -0.0024 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0125 -0.0012 ( 66.00%) -0.8124* H 3 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0003 0.0001 -0.0000 -0.0000 -0.0345 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 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. BD ( 3) C 1 - O 2 / 8. RY*( 1) C 1 0.72 2.67 0.039 4. BD ( 1) C 1 - H 3 / 30. RY*( 1) O 2 2.55 3.38 0.083 5. CR ( 1) C 1 / 31. RY*( 2) O 2 1.15 11.80 0.104 5. CR ( 1) C 1 / 52. RY*( 1) H 3 0.93 11.74 0.093 6. CR ( 1) O 2 / 8. RY*( 1) C 1 5.29 20.33 0.293 6. CR ( 1) O 2 / 60. BD*( 1) C 1 - H 3 0.96 19.26 0.121 7. LP ( 1) O 2 / 8. RY*( 1) C 1 13.30 2.15 0.151 7. LP ( 1) O 2 / 18. RY*( 11) C 1 1.56 2.60 0.057 7. LP ( 1) O 2 / 60. BD*( 1) C 1 - H 3 3.08 1.09 0.052 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CHO) 1. BD ( 1) C 1 - O 2 1.99998 -0.83046 2. BD ( 2) C 1 - O 2 1.99998 -0.83046 3. BD ( 3) C 1 - O 2 1.99989 -1.64356 8(g) 4. BD ( 1) C 1 - H 3 1.99860 -1.01789 30(v) 5. CR ( 1) C 1 1.99959 -10.58239 31(v),52(v) 6. CR ( 1) O 2 1.99975 -19.30387 8(v),60(v) 7. LP ( 1) O 2 1.98923 -1.12741 8(v),60(v),18(v) 8. RY*( 1) C 1 0.00779 1.02330 9. RY*( 2) C 1 0.00004 2.70944 10. RY*( 3) C 1 0.00001 0.80366 11. RY*( 4) C 1 0.00000 0.61542 12. RY*( 5) C 1 0.00000 0.85916 13. RY*( 6) C 1 0.00000 0.94910 14. RY*( 7) C 1 0.00000 0.61542 15. RY*( 8) C 1 0.00000 0.85916 16. RY*( 9) C 1 0.00000 0.94910 17. RY*( 10) C 1 0.00000 11.30501 18. RY*( 11) C 1 0.00000 1.47003 19. RY*( 12) C 1 0.00000 1.86902 20. RY*( 13) C 1 0.00000 2.29038 21. RY*( 14) C 1 0.00000 0.97286 22. RY*( 15) C 1 0.00000 2.72095 23. RY*( 16) C 1 0.00000 1.61449 24. RY*( 17) C 1 0.00000 2.72095 25. RY*( 18) C 1 0.00000 1.61449 26. RY*( 19) C 1 0.00000 2.29038 27. RY*( 20) C 1 0.00000 0.97286 28. RY*( 21) C 1 0.00000 9.97164 29. RY*( 22) C 1 0.00000 2.00494 30. RY*( 1) O 2 0.00118 2.36111 31. RY*( 2) O 2 0.00019 1.21969 32. RY*( 3) O 2 0.00000 42.63227 33. RY*( 4) O 2 0.00000 0.59137 34. RY*( 5) O 2 0.00000 2.36001 35. RY*( 6) O 2 0.00000 2.37087 36. RY*( 7) O 2 0.00000 0.59137 37. RY*( 8) O 2 0.00000 2.36001 38. RY*( 9) O 2 0.00000 2.37087 39. RY*( 10) O 2 0.00000 7.35948 40. RY*( 11) O 2 0.00000 2.70740 41. RY*( 12) O 2 0.00000 2.74660 42. RY*( 13) O 2 0.00000 1.13833 43. RY*( 14) O 2 0.00000 6.20913 44. RY*( 15) O 2 0.00000 1.24888 45. RY*( 16) O 2 0.00000 6.40208 46. RY*( 17) O 2 0.00000 1.24888 47. RY*( 18) O 2 0.00000 6.40208 48. RY*( 19) O 2 0.00000 1.13833 49. RY*( 20) O 2 0.00000 6.20913 50. RY*( 21) O 2 0.00001 1.56393 51. RY*( 22) O 2 0.00000 6.55591 52. RY*( 1) H 3 0.00016 1.15754 53. RY*( 2) H 3 0.00001 0.83797 54. RY*( 3) H 3 0.00002 1.33650 55. RY*( 4) H 3 0.00002 1.33650 56. RY*( 5) H 3 0.00001 2.42251 57. BD*( 1) C 1 - O 2 0.00000 -0.33576 58. BD*( 2) C 1 - O 2 0.00000 -0.33576 59. BD*( 3) C 1 - O 2 0.00027 0.49225 60. BD*( 1) C 1 - H 3 0.00324 -0.03967 ------------------------------- Total Lewis 13.98703 ( 99.9074%) Valence non-Lewis 0.00352 ( 0.0251%) Rydberg non-Lewis 0.00945 ( 0.0675%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C1H1O1(1+)\ESSELMAN\07-Ju n-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\CHO(+1 ) formylium cation\\1,1\C\O,1,1.101806\H,1,1.096585,2,180.\\Version=ES 64L-G16RevC.01\State=1-SG\HF=-113.5841962\RMSD=2.462e-09\Dipole=0.,0., -1.4663824\Quadrupole=-1.3041106,-1.3041106,2.6082212,0.,0.,0.\PG=C*V [C*(H1C1O1)]\\@ The archive entry for this job was punched. IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 10:50:19 2026.