Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385457/Gau-79986.inp" -scrdir="/scratch/webmo-1704971/385457/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 79987. 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) isomer of formylium cation ---------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 O C 1 B1 H 1 B2 2 A1 Variables: B1 1.15459 B2 0.9974 A1 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.154588 3 1 0 0.000000 0.000000 -0.997396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 C 1.154588 0.000000 3 H 0.997396 2.151984 0.000000 Stoichiometry CHO(1+) Framework group C*V[C*(COH)] 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 8 0 0.000000 0.000000 0.395342 2 6 0 0.000000 0.000000 -0.759246 3 1 0 0.000000 0.000000 1.392738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.6990782 44.6990782 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 0.8588500000D+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 **** 2 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 **** 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 27.7195100836 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= 8.64D-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) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (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) = -113.520988367 A.U. after 10 cycles NFock= 10 Conv=0.12D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.62089 -10.67907 -1.55075 -1.13582 -0.84692 Alpha occ. eigenvalues -- -0.84692 -0.70084 Alpha virt. eigenvalues -- -0.37308 -0.37308 -0.28346 -0.16166 -0.12062 Alpha virt. eigenvalues -- -0.12062 -0.08746 -0.01524 -0.01524 0.00434 Alpha virt. eigenvalues -- 0.04694 0.12104 0.18525 0.27168 0.27168 Alpha virt. eigenvalues -- 0.34196 0.34196 0.37558 0.49381 0.49381 Alpha virt. eigenvalues -- 0.67505 0.68234 0.68234 0.86829 1.02853 Alpha virt. eigenvalues -- 1.05503 1.14140 1.14140 1.20369 1.20369 Alpha virt. eigenvalues -- 1.52221 1.72330 1.72330 2.22564 2.36340 Alpha virt. eigenvalues -- 2.36340 2.84650 2.84650 2.86338 3.13233 Alpha virt. eigenvalues -- 3.13233 3.18606 3.81169 4.55321 4.55321 Alpha virt. eigenvalues -- 5.60447 6.26034 6.26034 6.62666 6.62666 Alpha virt. eigenvalues -- 7.25982 23.62195 49.44244 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.62089 -10.67907 -1.55075 -1.13582 -0.84692 1 1 O 1S 0.55125 -0.00015 -0.11625 -0.03325 0.00000 2 2S 0.46969 -0.00009 -0.18649 -0.05373 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.27974 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00004 -0.00086 -0.05292 0.24123 0.00000 6 3S 0.01340 0.00154 0.54336 0.16019 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.42101 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00055 0.00259 -0.07244 0.34259 0.00000 10 4S -0.00542 -0.01652 0.34726 0.23633 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.32364 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00277 0.00938 -0.01325 0.10142 0.00000 14 5S 0.00177 0.00262 -0.06426 0.04386 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00106 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00141 -0.00636 -0.02783 -0.00691 0.00000 18 6D 0 0.00023 0.00038 0.00957 -0.00304 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00496 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 0.00155 -0.00490 0.01953 0.00794 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.02231 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 C 1S -0.00007 0.56295 -0.05579 0.06090 0.00000 29 2S 0.00028 0.46364 -0.08336 0.09472 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.13048 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ -0.00003 0.00303 0.09783 -0.09013 0.00000 33 3S -0.00098 0.02144 0.21558 -0.28966 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.18394 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ -0.00130 0.00757 0.10727 -0.13224 0.00000 37 4S 0.00410 -0.00238 0.01040 -0.16145 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.05950 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00247 0.00322 -0.00216 -0.05266 0.00000 41 5S -0.00093 -0.00189 0.01666 0.00251 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00728 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ -0.00109 -0.00088 0.01411 0.00625 0.00000 45 6D 0 -0.00089 0.00210 0.02239 -0.01851 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.02702 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 -0.00016 0.00222 0.01475 -0.02189 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.02399 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 -0.00024 0.00146 0.05286 0.15810 0.00000 56 2S -0.00291 -0.00164 0.02350 0.18061 0.00000 57 3S -0.00061 0.00543 0.03828 -0.01214 0.00000 58 4PX 0.00000 0.00000 0.00000 0.00000 0.02471 59 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PZ 0.00171 -0.00092 -0.01425 -0.04062 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.84692 -0.70084 -0.37308 -0.37308 -0.28346 1 1 O 1S 0.00000 0.02526 0.00000 0.00000 0.05068 2 2S 0.00000 0.04212 0.00000 0.00000 0.08462 3 2PX 0.00000 0.00000 -0.16448 0.00000 0.00000 4 2PY 0.27974 0.00000 0.00000 -0.16448 0.00000 5 2PZ 0.00000 0.08092 0.00000 0.00000 -0.10948 6 3S 0.00000 -0.13952 0.00000 0.00000 -0.28805 7 3PX 0.00000 0.00000 -0.24699 0.00000 0.00000 8 3PY 0.42101 0.00000 0.00000 -0.24699 0.00000 9 3PZ 0.00000 0.11951 0.00000 0.00000 -0.15592 10 4S 0.00000 -0.18772 0.00000 0.00000 -0.66670 11 4PX 0.00000 0.00000 -0.31030 0.00000 0.00000 12 4PY 0.32364 0.00000 0.00000 -0.31030 0.00000 13 4PZ 0.00000 0.07079 0.00000 0.00000 -0.17803 14 5S 0.00000 -0.03932 0.00000 0.00000 -0.91045 15 5PX 0.00000 0.00000 -0.14124 0.00000 0.00000 16 5PY 0.00106 0.00000 0.00000 -0.14124 0.00000 17 5PZ 0.00000 0.10317 0.00000 0.00000 -0.02011 18 6D 0 0.00000 -0.00135 0.00000 0.00000 0.01202 19 6D+1 0.00000 0.00000 -0.00968 0.00000 0.00000 20 6D-1 -0.00496 0.00000 0.00000 -0.00968 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 -0.00245 0.00000 0.00000 0.03014 24 7D+1 0.00000 0.00000 -0.03391 0.00000 0.00000 25 7D-1 -0.02231 0.00000 0.00000 -0.03391 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 C 1S 0.00000 -0.10027 0.00000 0.00000 -0.01592 29 2S 0.00000 -0.16226 0.00000 0.00000 -0.02601 30 2PX 0.00000 0.00000 0.29172 0.00000 0.00000 31 2PY 0.13048 0.00000 0.00000 0.29172 0.00000 32 2PZ 0.00000 -0.19351 0.00000 0.00000 0.10301 33 3S 0.00000 0.49467 0.00000 0.00000 0.08349 34 3PX 0.00000 0.00000 0.45692 0.00000 0.00000 35 3PY 0.18394 0.00000 0.00000 0.45692 0.00000 36 3PZ 0.00000 -0.24348 0.00000 0.00000 0.15723 37 4S 0.00000 0.63439 0.00000 0.00000 0.23489 38 4PX 0.00000 0.00000 0.51112 0.00000 0.00000 39 4PY 0.05950 0.00000 0.00000 0.51112 0.00000 40 4PZ 0.00000 -0.06673 0.00000 0.00000 0.18201 41 5S 0.00000 0.03697 0.00000 0.00000 0.30483 42 5PX 0.00000 0.00000 0.05851 0.00000 0.00000 43 5PY 0.00728 0.00000 0.00000 0.05851 0.00000 44 5PZ 0.00000 0.00249 0.00000 0.00000 0.17820 45 6D 0 0.00000 -0.02016 0.00000 0.00000 0.00313 46 6D+1 0.00000 0.00000 -0.00453 0.00000 0.00000 47 6D-1 0.02702 0.00000 0.00000 -0.00453 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 -0.01996 0.00000 0.00000 0.00035 51 7D+1 0.00000 0.00000 0.02110 0.00000 0.00000 52 7D-1 0.02399 0.00000 0.00000 0.02110 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 0.04277 0.00000 0.00000 0.16289 56 2S 0.00000 0.08862 0.00000 0.00000 0.46247 57 3S 0.00000 -0.07102 0.00000 0.00000 1.13235 58 4PX 0.00000 0.00000 -0.02717 0.00000 0.00000 59 4PY 0.02471 0.00000 0.00000 -0.02717 0.00000 60 4PZ 0.00000 -0.00850 0.00000 0.00000 0.04191 11 12 13 14 15 V V V V V Eigenvalues -- -0.16166 -0.12062 -0.12062 -0.08746 -0.01524 1 1 O 1S 0.00427 0.00000 0.00000 0.00748 0.00000 2 2S 0.00769 0.00000 0.00000 0.01338 0.00000 3 2PX 0.00000 -0.06453 0.00000 0.00000 -0.11183 4 2PY 0.00000 0.00000 -0.06453 0.00000 0.00000 5 2PZ 0.02161 0.00000 0.00000 0.04704 0.00000 6 3S -0.03846 0.00000 0.00000 -0.06586 0.00000 7 3PX 0.00000 -0.10444 0.00000 0.00000 -0.15183 8 3PY 0.00000 0.00000 -0.10444 0.00000 0.00000 9 3PZ 0.03390 0.00000 0.00000 0.07019 0.00000 10 4S -0.23196 0.00000 0.00000 0.09410 0.00000 11 4PX 0.00000 -0.06368 0.00000 0.00000 -0.31316 12 4PY 0.00000 0.00000 -0.06368 0.00000 0.00000 13 4PZ 0.20705 0.00000 0.00000 -0.00555 0.00000 14 5S 0.27186 0.00000 0.00000 0.73993 0.00000 15 5PX 0.00000 0.61405 0.00000 0.00000 1.78560 16 5PY 0.00000 0.00000 0.61405 0.00000 0.00000 17 5PZ 0.60631 0.00000 0.00000 -0.31161 0.00000 18 6D 0 -0.01023 0.00000 0.00000 -0.00589 0.00000 19 6D+1 0.00000 0.00547 0.00000 0.00000 0.00122 20 6D-1 0.00000 0.00000 0.00547 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 -0.05238 0.00000 0.00000 -0.01275 0.00000 24 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0.00000 0.00000 0.00000 -0.00000 55 3 H 1S 0.00000 0.00000 -0.00000 0.00000 0.05924 56 2S 0.00000 0.00000 0.00000 0.00000 0.04745 57 3S 0.00000 0.00000 0.00000 0.00000 -0.00219 58 4PX 0.00008 0.00000 0.00000 0.00000 0.00000 59 4PY 0.00000 0.00008 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 0.08208 57 3S -0.01198 0.01337 58 4PX 0.00000 0.00000 0.00122 59 4PY 0.00000 0.00000 0.00000 0.00122 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00386 Gross orbital populations: 1 1 1 O 1S 1.08370 2 2S 0.90930 3 2PX 0.34731 4 2PY 0.34731 5 2PZ 0.31395 6 3S 0.99742 7 3PX 0.73460 8 3PY 0.73460 9 3PZ 0.66867 10 4S 0.67065 11 4PX 0.51576 12 4PY 0.51576 13 4PZ 0.13710 14 5S -0.09310 15 5PX 0.00099 16 5PY 0.00099 17 5PZ -0.09049 18 6D 0 0.00122 19 6D+1 0.00035 20 6D-1 0.00035 21 6D+2 0.00000 22 6D-2 -0.00000 23 7D 0 0.00367 24 7D+1 0.00625 25 7D-1 0.00625 26 7D+2 -0.00000 27 7D-2 0.00000 28 2 C 1S 1.10575 29 2S 0.88204 30 2PX 0.08696 31 2PY 0.08696 32 2PZ 0.27733 33 3S 1.06325 34 3PX 0.19956 35 3PY 0.19956 36 3PZ 0.48164 37 4S 0.95461 38 4PX 0.06140 39 4PY 0.06140 40 4PZ 0.03775 41 5S 0.04905 42 5PX 0.00375 43 5PY 0.00375 44 5PZ 0.00924 45 6D 0 0.01697 46 6D+1 0.00933 47 6D-1 0.00933 48 6D+2 0.00000 49 6D-2 0.00000 50 7D 0 0.00890 51 7D+1 0.02130 52 7D-1 0.02130 53 7D+2 0.00000 54 7D-2 0.00000 55 3 H 1S 0.20266 56 2S 0.26607 57 3S 0.00555 58 4PX 0.01245 59 4PY 0.01245 60 4PZ 0.03712 Condensed to atoms (all electrons): 1 2 3 1 O 7.367531 0.097280 0.347780 2 C 0.097280 5.592873 -0.039040 3 H 0.347780 -0.039040 0.227556 Mulliken charges: 1 1 O 0.187409 2 C 0.348887 3 H 0.463704 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.651113 2 C 0.348887 Electronic spatial extent (au): = 40.3686 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.6026 Tot= 2.6026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2142 YY= -9.2142 ZZ= -3.9332 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7603 YY= -1.7603 ZZ= 3.5206 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 14.1304 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1955 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1955 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.1058 YYYY= -7.1058 ZZZZ= -22.4846 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.3686 XXZZ= -6.4876 YYZZ= -6.4876 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.771951008360D+01 E-N=-3.167855981037D+02 KE= 1.131830005128D+02 Symmetry A1 KE= 1.042251042130D+02 Symmetry A2 KE=-4.883530849785D-52 Symmetry B1 KE= 4.478948149886D+00 Symmetry B2 KE= 4.478948149886D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.620886 29.123582 2 O -10.679070 15.963713 3 O -1.550747 2.940259 4 O -1.135818 2.299282 5 O -0.846925 2.239474 6 O -0.846925 2.239474 7 O -0.700842 1.785716 8 V -0.373084 1.859109 9 V -0.373084 1.859109 10 V -0.283464 1.347098 11 V -0.161659 0.419055 12 V -0.120624 0.347825 13 V -0.120624 0.347825 14 V -0.087461 0.302864 15 V -0.015241 0.542178 16 V -0.015241 0.542178 17 V 0.004336 1.137666 18 V 0.046940 0.589252 19 V 0.121037 1.050463 20 V 0.185255 1.098947 21 V 0.271680 1.317763 22 V 0.271680 1.317763 23 V 0.341965 1.126980 24 V 0.341965 1.126980 25 V 0.375578 2.616466 26 V 0.493814 1.399265 27 V 0.493814 1.399265 28 V 0.675054 2.684049 29 V 0.682344 2.599472 30 V 0.682344 2.599472 31 V 0.868285 2.413623 32 V 1.028531 2.395190 33 V 1.055025 3.584992 34 V 1.141404 2.375279 35 V 1.141404 2.375279 36 V 1.203686 2.221964 37 V 1.203686 2.221964 38 V 1.522213 3.522971 39 V 1.723299 3.329994 40 V 1.723299 3.329994 41 V 2.225639 4.191084 42 V 2.363401 6.075598 43 V 2.363401 6.075598 44 V 2.846496 4.893588 45 V 2.846496 4.893588 46 V 2.863378 5.446047 47 V 3.132333 5.372406 48 V 3.132333 5.372406 49 V 3.186058 7.017869 50 V 3.811685 6.874323 51 V 4.553213 11.681609 52 V 4.553213 11.681609 53 V 5.604471 12.597724 54 V 6.260341 10.157770 55 V 6.260341 10.157770 56 V 6.626664 10.531973 57 V 6.626664 10.531973 58 V 7.259816 11.144364 59 V 23.621953 60.457341 60 V 49.442442 123.682638 Total kinetic energy from orbitals= 1.131830005128D+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) isomer of formylium cation Storage needed: 11160 in NPA, 14616 in NBO (********** available) GSVD: LWork= 80 too small for GESVD, short by 6600 words or 6600 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99961 -19.43498 2 O 1 S Val( 2S) 1.59148 -1.33958 3 O 1 S Ryd( 3S) 0.00214 0.62744 4 O 1 S Ryd( 4S) 0.00001 0.76547 5 O 1 S Ryd( 5S) 0.00000 49.23886 6 O 1 px Val( 2p) 1.69751 -0.76736 7 O 1 px Ryd( 3p) 0.00002 0.58800 8 O 1 px Ryd( 4p) 0.00001 1.09665 9 O 1 px Ryd( 5p) 0.00000 3.46028 10 O 1 py Val( 2p) 1.69751 -0.76736 11 O 1 py Ryd( 3p) 0.00002 0.58800 12 O 1 py Ryd( 4p) 0.00001 1.09665 13 O 1 py Ryd( 5p) 0.00000 3.46028 14 O 1 pz Val( 2p) 1.60588 -0.86602 15 O 1 pz Ryd( 3p) 0.00159 0.98717 16 O 1 pz Ryd( 4p) 0.00008 1.12054 17 O 1 pz Ryd( 5p) 0.00001 4.42037 18 O 1 dxy Ryd( 3d) 0.00000 1.39218 19 O 1 dxy Ryd( 4d) 0.00000 5.93994 20 O 1 dxz Ryd( 3d) 0.00141 1.68717 21 O 1 dxz Ryd( 4d) 0.00002 6.45183 22 O 1 dyz Ryd( 3d) 0.00141 1.68717 23 O 1 dyz Ryd( 4d) 0.00002 6.45183 24 O 1 dx2y2 Ryd( 3d) 0.00000 1.39218 25 O 1 dx2y2 Ryd( 4d) 0.00000 5.93994 26 O 1 dz2 Ryd( 3d) 0.00104 3.33214 27 O 1 dz2 Ryd( 4d) 0.00012 7.14743 28 C 2 S Cor( 1S) 1.99981 -10.54593 29 C 2 S Val( 2S) 1.69958 -0.77576 30 C 2 S Ryd( 3S) 0.01257 0.50725 31 C 2 S Ryd( 4S) 0.00013 2.08049 32 C 2 S Ryd( 5S) 0.00000 20.84213 33 C 2 px Val( 2p) 0.29754 -0.41096 34 C 2 px Ryd( 3p) 0.00001 0.63731 35 C 2 px Ryd( 4p) 0.00008 0.74831 36 C 2 px Ryd( 5p) 0.00001 1.13257 37 C 2 py Val( 2p) 0.29754 -0.41096 38 C 2 py Ryd( 3p) 0.00001 0.63731 39 C 2 py Ryd( 4p) 0.00008 0.74831 40 C 2 py Ryd( 5p) 0.00001 1.13257 41 C 2 pz Val( 2p) 0.75226 -0.21253 42 C 2 pz Ryd( 4p) 0.00508 0.73443 43 C 2 pz Ryd( 3p) 0.00033 0.68503 44 C 2 pz Ryd( 5p) 0.00004 1.07998 45 C 2 dxy Ryd( 4d) 0.00000 1.75982 46 C 2 dxy Ryd( 3d) 0.00000 1.49827 47 C 2 dxz Ryd( 4d) 0.00307 1.94945 48 C 2 dxz Ryd( 3d) 0.00001 1.82216 49 C 2 dyz Ryd( 4d) 0.00307 1.94945 50 C 2 dyz Ryd( 3d) 0.00001 1.82216 51 C 2 dx2y2 Ryd( 4d) 0.00000 1.75982 52 C 2 dx2y2 Ryd( 3d) 0.00000 1.49827 53 C 2 dz2 Ryd( 4d) 0.00285 2.78662 54 C 2 dz2 Ryd( 3d) 0.00007 2.42992 55 H 3 S Val( 1S) 0.32342 -0.24765 56 H 3 S Ryd( 3S) 0.00096 1.71583 57 H 3 S Ryd( 2S) 0.00006 0.27327 58 H 3 px Ryd( 2p) 0.00032 1.29918 59 H 3 py Ryd( 2p) 0.00032 1.29918 60 H 3 pz Ryd( 2p) 0.00089 2.32584 WARNING: Population inversion found on atom O 1 Population inversion found on atom C 2 Population inversion found on atom H 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.59989 1.99961 6.59239 0.00789 8.59989 C 2 0.92586 1.99981 3.04692 0.02741 5.07414 H 3 0.67403 0.00000 0.32342 0.00255 0.32597 ======================================================================= * Total * 1.00000 3.99942 9.96273 0.03785 14.00000 Natural Population -------------------------------------------------------- Core 3.99942 ( 99.9854% of 4) Valence 9.96273 ( 99.6273% of 10) Natural Minimal Basis 13.96215 ( 99.7297% of 14) Natural Rydberg Basis 0.03785 ( 0.2703% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.59)2p( 5.00) C 2 [core]2S( 1.70)2p( 1.35)3S( 0.01)4p( 0.01)4d( 0.01) H 3 1S( 0.32) 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 13.98283 0.01717 2 4 0 1 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99942 ( 99.985% of 4) Valence Lewis 9.98341 ( 99.834% of 10) ================== ============================ Total Lewis 13.98283 ( 99.877% of 14) ----------------------------------------------------- Valence non-Lewis 0.01112 ( 0.079% of 14) Rydberg non-Lewis 0.00605 ( 0.043% of 14) ================== ============================ Total non-Lewis 0.01717 ( 0.123% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99968) BD ( 1) O 1 - C 2 ( 84.96%) 0.9217* O 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0035 0.0026 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0288 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 15.04%) 0.3878* C 2 s( 0.00%)p 1.00( 98.98%)d 0.01( 1.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9947 -0.0056 0.0158 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1010 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99968) BD ( 2) O 1 - C 2 ( 84.96%) 0.9217* O 1 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 0.9996 -0.0035 0.0026 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0288 0.0030 0.0000 0.0000 0.0000 0.0000 ( 15.04%) 0.3878* C 2 s( 0.00%)p 1.00( 98.98%)d 0.01( 1.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9947 -0.0056 0.0158 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1010 -0.0053 0.0000 0.0000 0.0000 0.0000 3. (1.99911) BD ( 3) O 1 - C 2 ( 75.89%) 0.8712* O 1 s( 54.04%)p 0.85( 45.91%)d 0.00( 0.05%) -0.0001 0.7347 -0.0254 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6775 0.0085 0.0032 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0214 0.0088 ( 24.11%) 0.4910* C 2 s( 20.68%)p 3.81( 78.83%)d 0.02( 0.49%) 0.0000 0.4290 0.1507 0.0042 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8861 -0.0555 -0.0048 -0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0690 0.0108 4. (1.99713) BD ( 1) O 1 - H 3 ( 84.23%) 0.9178* O 1 s( 45.99%)p 1.17( 53.99%)d 0.00( 0.02%) -0.0002 0.6777 0.0251 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7346 0.0160 -0.0045 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0139 0.0003 ( 15.77%) 0.3971* H 3 s( 99.74%)p 0.00( 0.26%) 0.9987 0.0020 -0.0021 0.0000 0.0000 -0.0514 5. (1.99961) CR ( 1) O 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99981) CR ( 1) C 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 -0.0001 -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 7. (1.98782) LP ( 1) C 2 s( 81.07%)p 0.23( 18.90%)d 0.00( 0.03%) -0.0003 0.9002 -0.0173 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4336 -0.0310 0.0087 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0163 0.0009 8. (0.00114) RY*( 1) O 1 s( 9.97%)p 9.00( 89.75%)d 0.03( 0.28%) 0.0000 0.0176 0.3080 -0.0640 -0.0218 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0060 -0.9409 -0.1047 -0.0343 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0516 0.0123 9. (0.00005) RY*( 2) O 1 s( 43.86%)p 0.77( 33.86%)d 0.51( 22.28%) 10. (0.00000) RY*( 3) O 1 s( 99.88%)p 0.00( 0.10%)d 0.00( 0.02%) 11. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) O 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 6) O 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 9) O 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(10) O 1 s( 43.79%)p 1.27( 55.68%)d 0.01( 0.54%) 18. (0.00000) RY*(11) O 1 s( 91.54%)p 0.09( 8.37%)d 0.00( 0.09%) 19. (0.00000) RY*(12) O 1 s( 0.65%)p99.99( 99.08%)d 0.42( 0.27%) 20. (0.00000) RY*(13) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(14) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(15) O 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 23. (0.00000) RY*(16) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(17) O 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 25. (0.00000) RY*(18) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(19) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(20) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00001) RY*(21) O 1 s( 9.98%)p 1.30( 12.96%)d 7.72( 77.05%) 29. (0.00000) RY*(22) O 1 s( 0.31%)p 0.99( 0.31%)d99.99( 99.38%) 30. (0.00306) RY*( 1) C 2 s( 37.43%)p 1.65( 61.65%)d 0.02( 0.92%) 0.0000 -0.0676 0.5814 -0.1781 0.0035 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.1177 -0.7418 -0.2143 0.0800 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0772 -0.0570 31. (0.00009) RY*( 2) C 2 s( 28.73%)p 1.99( 57.12%)d 0.49( 14.15%) 32. (0.00000) RY*( 3) C 2 s( 99.83%)p 0.00( 0.14%)d 0.00( 0.03%) 33. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY*( 5) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*( 6) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 36. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 38. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 39. (0.00000) RY*(10) C 2 s( 84.52%)p 0.12( 9.83%)d 0.07( 5.65%) 40. (0.00000) RY*(11) C 2 s( 33.22%)p 1.46( 48.50%)d 0.55( 18.28%) 41. (0.00000) RY*(12) C 2 s( 0.19%)p99.99( 99.81%)d 0.02( 0.00%) 42. (0.00000) RY*(13) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(14) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 1.02%)d96.97( 98.98%) 45. (0.00000) RY*(16) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 1.02%)d96.97( 98.98%) 47. (0.00000) RY*(18) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(19) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(20) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(21) C 2 s( 1.29%)p15.13( 19.59%)d61.11( 79.11%) 51. (0.00000) RY*(22) C 2 s( 13.04%)p 0.43( 5.63%)d 6.24( 81.33%) 52. (0.00098) RY*( 1) H 3 s( 98.21%)p 0.02( 1.79%) 0.0049 0.9910 0.0015 0.0000 0.0000 0.1339 53. (0.00032) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 54. (0.00032) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 55. (0.00007) RY*( 4) H 3 s( 83.03%)p 0.20( 16.97%) 56. (0.00001) RY*( 5) H 3 s( 19.03%)p 4.26( 80.97%) 57. (0.00000) BD*( 1) O 1 - C 2 ( 15.04%) 0.3878* O 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) ( 84.96%) -0.9217* C 2 s( 0.00%)p 1.00( 98.98%)d 0.01( 1.02%) 58. (0.00000) BD*( 2) O 1 - C 2 ( 15.04%) 0.3878* O 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) ( 84.96%) -0.9217* C 2 s( 0.00%)p 1.00( 98.98%)d 0.01( 1.02%) 59. (0.00001) BD*( 3) O 1 - C 2 ( 24.11%) 0.4910* O 1 s( 54.04%)p 0.85( 45.91%)d 0.00( 0.05%) ( 75.89%) -0.8712* C 2 s( 20.68%)p 3.81( 78.83%)d 0.02( 0.49%) 60. (0.01111) BD*( 1) O 1 - H 3 ( 15.77%) 0.3971* O 1 s( 45.99%)p 1.17( 53.99%)d 0.00( 0.02%) 0.0002 -0.6777 -0.0251 -0.0001 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7346 -0.0160 0.0045 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0139 -0.0003 ( 84.23%) -0.9178* H 3 s( 99.74%)p 0.00( 0.26%) -0.9987 -0.0020 0.0021 -0.0000 -0.0000 0.0514 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) O 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) O 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. BD ( 3) O 1 - C 2 / 52. RY*( 1) H 3 2.27 3.31 0.077 4. BD ( 1) O 1 - H 3 / 30. RY*( 1) C 2 5.57 2.41 0.103 4. BD ( 1) O 1 - H 3 / 41. RY*( 12) C 2 0.55 2.26 0.031 5. CR ( 1) O 1 / 30. RY*( 1) C 2 3.61 20.54 0.243 5. CR ( 1) O 1 / 31. RY*( 2) C 2 0.96 20.43 0.125 5. CR ( 1) O 1 / 52. RY*( 1) H 3 1.08 21.18 0.135 6. CR ( 1) C 2 / 8. RY*( 1) O 1 0.52 11.75 0.070 6. CR ( 1) C 2 / 60. BD*( 1) O 1 - H 3 2.34 10.51 0.140 7. LP ( 1) C 2 / 8. RY*( 1) O 1 1.75 2.02 0.053 7. LP ( 1) C 2 / 60. BD*( 1) O 1 - H 3 6.14 0.78 0.062 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CHO) 1. BD ( 1) O 1 - C 2 1.99968 -0.84658 2. BD ( 2) O 1 - C 2 1.99968 -0.84658 3. BD ( 3) O 1 - C 2 1.99911 -1.56598 52(v) 4. BD ( 1) O 1 - H 3 1.99713 -1.30822 30(v),41(v) 5. CR ( 1) O 1 1.99961 -19.43555 30(v),52(v),31(v) 6. CR ( 1) C 2 1.99981 -10.54646 60(v),8(v) 7. LP ( 1) C 2 1.98782 -0.81376 60(v),8(v) 8. RY*( 1) O 1 0.00114 1.20671 9. RY*( 2) O 1 0.00005 1.35367 10. RY*( 3) O 1 0.00000 49.15949 11. RY*( 4) O 1 0.00000 0.58788 12. RY*( 5) O 1 0.00000 1.09664 13. RY*( 6) O 1 0.00000 3.46027 14. RY*( 7) O 1 0.00000 0.58788 15. RY*( 8) O 1 0.00000 1.09664 16. RY*( 9) O 1 0.00000 3.46027 17. RY*( 10) O 1 0.00000 0.58456 18. RY*( 11) O 1 0.00000 0.69551 19. RY*( 12) O 1 0.00000 4.53684 20. RY*( 13) O 1 0.00000 1.39218 21. RY*( 14) O 1 0.00000 5.93994 22. RY*( 15) O 1 0.00000 1.68647 23. RY*( 16) O 1 0.00000 6.45178 24. RY*( 17) O 1 0.00000 1.68647 25. RY*( 18) O 1 0.00000 6.45178 26. RY*( 19) O 1 0.00000 1.39218 27. RY*( 20) O 1 0.00000 5.93994 28. RY*( 21) O 1 0.00001 2.95850 29. RY*( 22) O 1 0.00000 7.14053 30. RY*( 1) C 2 0.00306 1.10436 31. RY*( 2) C 2 0.00009 0.99495 32. RY*( 3) C 2 0.00000 21.11218 33. RY*( 4) C 2 0.00000 0.63584 34. RY*( 5) C 2 0.00000 0.74809 35. RY*( 6) C 2 0.00000 1.13245 36. RY*( 7) C 2 0.00000 0.63584 37. RY*( 8) C 2 0.00000 0.74809 38. RY*( 9) C 2 0.00000 1.13245 39. RY*( 10) C 2 0.00000 1.61515 40. RY*( 11) C 2 0.00000 1.05955 41. RY*( 12) C 2 0.00000 0.95677 42. RY*( 13) C 2 0.00000 1.75982 43. RY*( 14) C 2 0.00000 1.49827 44. RY*( 15) C 2 0.00000 1.93464 45. RY*( 16) C 2 0.00000 1.82321 46. RY*( 17) C 2 0.00000 1.93464 47. RY*( 18) C 2 0.00000 1.82321 48. RY*( 19) C 2 0.00000 1.75982 49. RY*( 20) C 2 0.00000 1.49827 50. RY*( 21) C 2 0.00000 2.02779 51. RY*( 22) C 2 0.00000 2.18778 52. RY*( 1) H 3 0.00098 1.74171 53. RY*( 2) H 3 0.00032 1.29918 54. RY*( 3) H 3 0.00032 1.29918 55. RY*( 4) H 3 0.00007 0.64013 56. RY*( 5) H 3 0.00001 1.91985 57. BD*( 1) O 1 - C 2 0.00000 -0.31531 58. BD*( 2) O 1 - C 2 0.00000 -0.31531 59. BD*( 3) O 1 - C 2 0.00001 0.38893 60. BD*( 1) O 1 - H 3 0.01111 -0.03724 ------------------------------- Total Lewis 13.98283 ( 99.8774%) Valence non-Lewis 0.01112 ( 0.0794%) Rydberg non-Lewis 0.00605 ( 0.0432%) ------------------------------- 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 ) isomer of formylium cation\\1,1\O\C,1,1.154588\H,1,0.997396,2,180.\\ Version=ES64L-G16RevC.01\State=1-SG\HF=-113.5209884\RMSD=1.219e-09\Dip ole=0.,0.,-1.0239412\Quadrupole=-1.3087514,-1.3087514,2.6175028,0.,0., 0.\PG=C*V [C*(C1O1H1)]\\@ The archive entry for this job was punched. I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 1 minutes 6.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 10:50:28 2026.