Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/125035/Gau-10676.inp" -scrdir="/scratch/webmo-13362/125035/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10677. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 31-May-2017 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=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; ----------------- Singlet Methylene ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 Variables: B1 1.11111 B2 1.11111 A1 101.86481 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.111112 3 1 0 1.087374 0.000000 -0.228448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.111112 0.000000 3 H 1.111112 1.725342 0.000000 Stoichiometry CH2 Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.175066 2 1 0 0.000000 0.862671 -0.525198 3 1 0 0.000000 -0.862671 -0.525198 --------------------------------------------------------------------- Rotational constants (GHZ): 597.1871545 336.9082606 215.3926486 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 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 **** 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 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.0218154460 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 39 RedAO= T EigKep= 1.75D-02 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1192156. 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) = -39.1485086604 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.24643 -0.67734 -0.41701 -0.26236 Alpha virt. eigenvalues -- -0.14259 0.00943 0.05831 0.07486 0.07848 Alpha virt. eigenvalues -- 0.13113 0.16111 0.40051 0.43788 0.54008 Alpha virt. eigenvalues -- 0.54640 0.57371 0.61260 0.62321 0.63993 Alpha virt. eigenvalues -- 0.68334 0.89772 1.04421 1.52109 1.65066 Alpha virt. eigenvalues -- 1.71969 1.97026 2.07826 2.16122 2.58467 Alpha virt. eigenvalues -- 2.62154 2.69601 2.90901 2.97686 3.20523 Alpha virt. eigenvalues -- 3.21566 3.21683 3.54685 4.03822 23.63273 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--V Eigenvalues -- -10.24643 -0.67734 -0.41701 -0.26236 -0.14259 1 1 C 1S 0.56297 -0.10726 0.00000 -0.05735 0.00000 2 2S 0.46394 -0.16743 0.00000 -0.09229 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.25335 4 2PY 0.00000 0.00000 0.21378 0.00000 0.00000 5 2PZ -0.00162 -0.07280 0.00000 0.23169 0.00000 6 3S 0.01552 0.46160 0.00000 0.27025 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.38527 8 3PY 0.00000 0.00000 0.29246 0.00000 0.00000 9 3PZ -0.00255 -0.10058 0.00000 0.32744 0.00000 10 4S -0.00494 0.30469 0.00000 0.41302 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.45850 12 4PY 0.00000 0.00000 0.17539 0.00000 0.00000 13 4PZ -0.00049 -0.04549 0.00000 0.30021 0.00000 14 5S -0.00067 0.01134 0.00000 0.06480 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.15118 16 5PY 0.00000 0.00000 0.00473 0.00000 0.00000 17 5PZ 0.00108 -0.00467 0.00000 0.05963 0.00000 18 6D 0 0.00014 0.00280 0.00000 -0.00814 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00524 20 6D-1 0.00000 0.00000 -0.02075 0.00000 0.00000 21 6D+2 -0.00072 -0.00694 0.00000 0.00497 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00041 0.00427 0.00000 -0.04343 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.04022 25 7D-1 0.00000 0.00000 -0.02525 0.00000 0.00000 26 7D+2 -0.00104 0.00113 0.00000 0.00244 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.00028 0.11451 0.15059 -0.07030 0.00000 29 2S -0.00413 0.14227 0.22622 -0.12107 0.00000 30 3S 0.00288 0.00653 0.10712 -0.08903 0.00000 31 4PX 0.00000 0.00000 0.00000 0.00000 0.02278 32 4PY 0.00189 -0.01799 -0.01003 0.01131 0.00000 33 4PZ -0.00130 0.01113 0.01779 0.00757 0.00000 34 3 H 1S 0.00028 0.11451 -0.15059 -0.07030 0.00000 35 2S -0.00413 0.14227 -0.22622 -0.12107 0.00000 36 3S 0.00288 0.00653 -0.10712 -0.08903 0.00000 37 4PX 0.00000 0.00000 0.00000 0.00000 0.02278 38 4PY -0.00189 0.01799 -0.01003 -0.01131 0.00000 39 4PZ -0.00130 0.01113 -0.01779 0.00757 0.00000 6 7 8 9 10 (A1)--V (B2)--V (A1)--V (B1)--V (B2)--V Eigenvalues -- 0.00943 0.05831 0.07486 0.07848 0.13113 1 1 C 1S 0.03846 0.00000 0.02518 0.00000 0.00000 2 2S 0.06220 0.00000 0.03984 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.13772 0.00000 4 2PY 0.00000 -0.09565 0.00000 0.00000 -0.16525 5 2PZ 0.06081 0.00000 -0.09329 0.00000 0.00000 6 3S -0.17674 0.00000 -0.10038 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.16473 0.00000 8 3PY 0.00000 -0.13900 0.00000 0.00000 -0.19960 9 3PZ 0.13159 0.00000 -0.08806 0.00000 0.00000 10 4S -0.66591 0.00000 -0.51227 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.49367 0.00000 12 4PY 0.00000 -0.41578 0.00000 0.00000 -1.16345 13 4PZ 0.11063 0.00000 -0.35924 0.00000 0.00000 14 5S 1.54330 0.00000 0.43725 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 1.19229 0.00000 16 5PY 0.00000 1.24884 0.00000 0.00000 -0.85385 17 5PZ -0.54060 0.00000 1.16407 0.00000 0.00000 18 6D 0 -0.00236 0.00000 0.00407 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00381 0.00000 20 6D-1 0.00000 0.00575 0.00000 0.00000 -0.01854 21 6D+2 0.00223 0.00000 -0.00103 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00795 0.00000 0.00985 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.01234 0.00000 25 7D-1 0.00000 0.06602 0.00000 0.00000 0.03169 26 7D+2 0.01282 0.00000 -0.01195 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S -0.01087 -0.02895 0.02266 0.00000 0.07277 29 2S 0.10962 0.09051 0.00193 0.00000 0.19378 30 3S -0.23380 -0.12636 0.17951 0.00000 2.04288 31 4PX 0.00000 0.00000 0.00000 -0.00083 0.00000 32 4PY 0.00798 0.00575 -0.00250 0.00000 -0.00073 33 4PZ -0.00619 0.00015 0.00572 0.00000 -0.01759 34 3 H 1S -0.01087 0.02895 0.02266 0.00000 -0.07277 35 2S 0.10962 -0.09051 0.00193 0.00000 -0.19378 36 3S -0.23380 0.12636 0.17951 0.00000 -2.04288 37 4PX 0.00000 0.00000 0.00000 -0.00083 0.00000 38 4PY -0.00798 0.00575 0.00250 0.00000 -0.00073 39 4PZ -0.00619 -0.00015 0.00572 0.00000 0.01759 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (B1)--V (B2)--V Eigenvalues -- 0.16111 0.40051 0.43788 0.54008 0.54640 1 1 C 1S 0.03709 0.00000 -0.00082 0.00000 0.00000 2 2S 0.05715 0.00000 -0.00400 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.26338 0.00000 4 2PY 0.00000 -0.01500 0.00000 0.00000 -0.29272 5 2PZ 0.12907 0.00000 -0.05651 0.00000 0.00000 6 3S -0.07906 0.00000 0.24164 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.92518 0.00000 8 3PY 0.00000 0.03981 0.00000 0.00000 -0.81625 9 3PZ 0.16262 0.00000 -0.11227 0.00000 0.00000 10 4S -1.97106 0.00000 -1.14591 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 1.56991 0.00000 12 4PY 0.00000 1.15861 0.00000 0.00000 2.10939 13 4PZ 1.00799 0.00000 1.28423 0.00000 0.00000 14 5S -2.39393 0.00000 1.19681 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 -0.70942 0.00000 16 5PY 0.00000 -1.19497 0.00000 0.00000 0.04247 17 5PZ 0.81776 0.00000 -0.79722 0.00000 0.00000 18 6D 0 -0.00115 0.00000 0.00767 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.01243 0.00000 20 6D-1 0.00000 0.03050 0.00000 0.00000 0.00500 21 6D+2 -0.01298 0.00000 -0.01716 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.03286 0.00000 -0.15446 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 -0.15146 0.00000 25 7D-1 0.00000 -0.12715 0.00000 0.00000 -0.41579 26 7D+2 -0.01815 0.00000 -0.14109 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.06578 -0.08631 0.06845 0.00000 0.07720 29 2S 0.17976 -1.31519 1.28054 0.00000 -0.00933 30 3S 2.46337 1.73930 -1.08584 0.00000 -1.65644 31 4PX 0.00000 0.00000 0.00000 -0.00947 0.00000 32 4PY 0.01083 0.05775 -0.03520 0.00000 0.06229 33 4PZ -0.00043 -0.02490 0.04296 0.00000 -0.07524 34 3 H 1S 0.06578 0.08631 0.06845 0.00000 -0.07720 35 2S 0.17976 1.31519 1.28054 0.00000 0.00933 36 3S 2.46337 -1.73930 -1.08584 0.00000 1.65644 37 4PX 0.00000 0.00000 0.00000 -0.00947 0.00000 38 4PY -0.01083 0.05775 0.03520 0.00000 0.06229 39 4PZ -0.00043 0.02490 0.04296 0.00000 0.07524 16 17 18 19 20 (A1)--V (A2)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 0.57371 0.61260 0.62321 0.63993 0.68334 1 1 C 1S 0.00565 0.00000 -0.00742 0.00000 0.12275 2 2S 0.01020 0.00000 -0.01555 0.00000 0.24178 3 2PX 0.00000 0.00000 0.00000 -0.00662 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.27195 0.00000 -0.00573 0.00000 0.05154 6 3S -0.01834 0.00000 0.16348 0.00000 -1.87887 7 3PX 0.00000 0.00000 0.00000 -0.11097 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.88875 0.00000 -0.10965 0.00000 -0.09841 10 4S -0.81899 0.00000 -0.57664 0.00000 3.70134 11 4PX 0.00000 0.00000 0.00000 0.29021 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 1.71965 0.00000 0.57335 0.00000 -0.43698 14 5S -1.48125 0.00000 -0.06149 0.00000 0.38586 15 5PX 0.00000 0.00000 0.00000 -0.11861 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ -0.04460 0.00000 -0.10856 0.00000 -0.57011 18 6D 0 0.01486 0.00000 0.00562 0.00000 0.00456 19 6D+1 0.00000 0.00000 0.00000 0.00428 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00678 0.00000 -0.00024 0.00000 -0.01463 22 6D-2 0.00000 0.00374 0.00000 0.00000 0.00000 23 7D 0 -0.16977 0.00000 0.89636 0.00000 0.05561 24 7D+1 0.00000 0.00000 0.00000 0.95198 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.17394 0.00000 0.14065 0.00000 -0.01839 27 7D-2 0.00000 0.94009 0.00000 0.00000 0.00000 28 2 H 1S -0.07691 0.00000 -0.00495 0.00000 0.07971 29 2S 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0.00000 0.00000 9 3PZ -0.30210 0.00000 0.00000 0.00000 0.00000 10 4S 2.95567 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.50748 12 4PY 0.00000 -1.80234 -0.52832 0.00000 0.00000 13 4PZ -1.45532 0.00000 0.00000 0.00000 0.00000 14 5S -0.09132 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.13302 16 5PY 0.00000 0.40082 0.14708 0.00000 0.00000 17 5PZ 0.08853 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00144 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.03260 20 6D-1 0.00000 0.01786 0.02657 0.00000 0.00000 21 6D+2 -0.00275 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.04164 0.00000 23 7D 0 0.25527 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.61631 25 7D-1 0.00000 2.10184 -0.03203 0.00000 0.00000 26 7D+2 -1.42691 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 -0.75968 0.00000 28 2 H 1S -0.00507 -0.03623 -0.04424 0.00000 0.00000 29 2S -1.85154 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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 H 1S -0.00017 -0.00023 0.00000 0.00485 0.00301 29 2S -0.00150 -0.00246 0.00000 0.01286 0.00829 30 3S 0.00094 0.00158 0.00000 0.00238 0.00178 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PY -0.00030 -0.00043 0.00000 0.00062 0.00146 33 4PZ -0.00024 -0.00039 0.00000 0.00142 -0.00012 34 3 H 1S -0.00017 -0.00023 0.00000 0.00485 0.00301 35 2S -0.00150 -0.00246 0.00000 0.01286 0.00829 36 3S 0.00094 0.00158 0.00000 0.00238 0.00178 37 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PY -0.00030 -0.00043 0.00000 0.00062 0.00146 39 4PZ -0.00024 -0.00039 0.00000 0.00142 -0.00012 6 7 8 9 10 6 3S 0.57270 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.17107 9 3PZ 0.00000 0.00000 0.00000 0.23468 10 4S 0.39074 0.00000 0.00000 0.00000 0.52689 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.06704 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.13445 0.00000 14 5S 0.01865 0.00000 0.00000 0.00000 0.04681 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00063 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00905 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.01196 0.00000 0.02539 0.01616 0.00305 29 2S 0.02709 0.00000 0.04974 0.03292 -0.00757 30 3S -0.01917 0.00000 0.01136 0.00878 -0.05217 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PY 0.00305 0.00000 0.00085 0.00360 0.00028 33 4PZ 0.00340 0.00000 0.00340 -0.00002 0.00180 34 3 H 1S 0.01196 0.00000 0.02539 0.01616 0.00305 35 2S 0.02709 0.00000 0.04974 0.03292 -0.00757 36 3S -0.01917 0.00000 0.01136 0.00878 -0.05217 37 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PY 0.00305 0.00000 0.00085 0.00360 0.00028 39 4PZ 0.00340 0.00000 0.00340 -0.00002 0.00180 11 12 13 14 15 11 4PX 0.00000 12 4PY 0.00000 0.06152 13 4PZ 0.00000 0.00000 0.18439 14 5S 0.00000 0.00000 0.00000 0.00866 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00108 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.02366 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.00000 0.01533 0.01240 -0.00114 0.00000 29 2S 0.00000 0.03889 0.03407 -0.00546 0.00000 30 3S 0.00000 0.01450 0.01693 -0.00872 0.00000 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PY 0.00000 -0.00034 0.00121 -0.00004 0.00000 33 4PZ 0.00000 0.00090 0.00055 0.00004 0.00000 34 3 H 1S 0.00000 0.01533 0.01240 -0.00114 0.00000 35 2S 0.00000 0.03889 0.03407 -0.00546 0.00000 36 3S 0.00000 0.01450 0.01693 -0.00872 0.00000 37 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PY 0.00000 -0.00034 0.00121 -0.00004 0.00000 39 4PZ 0.00000 0.00090 0.00055 0.00004 0.00000 16 17 18 19 20 16 5PY 0.00004 17 5PZ 0.00000 0.00716 18 6D 0 0.00000 0.00000 0.00015 19 6D+1 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00086 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 0.00033 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00048 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 H 1S 0.00016 0.00089 0.00003 0.00000 0.00101 29 2S 0.00056 0.00338 0.00003 0.00000 0.00101 30 3S 0.00037 0.00317 0.00000 0.00000 0.00007 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PY -0.00001 0.00003 0.00004 0.00000 0.00008 33 4PZ 0.00000 0.00008 0.00001 0.00000 0.00008 34 3 H 1S 0.00016 0.00089 0.00003 0.00000 0.00101 35 2S 0.00056 0.00338 0.00003 0.00000 0.00101 36 3S 0.00037 0.00317 0.00000 0.00000 0.00007 37 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PY -0.00001 0.00003 0.00004 0.00000 0.00008 39 4PZ 0.00000 0.00008 0.00001 0.00000 0.00008 21 22 23 24 25 21 6D+2 0.00015 22 6D-2 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00381 24 7D+1 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00127 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 H 1S 0.00023 0.00000 0.00032 0.00000 0.00302 29 2S 0.00021 0.00000 0.00046 0.00000 0.00397 30 3S 0.00001 0.00000 0.00008 0.00000 0.00051 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PY 0.00001 0.00000 0.00030 0.00000 0.00003 33 4PZ 0.00001 0.00000 0.00018 0.00000 -0.00008 34 3 H 1S 0.00023 0.00000 0.00032 0.00000 0.00302 35 2S 0.00021 0.00000 0.00046 0.00000 0.00397 36 3S 0.00001 0.00000 0.00008 0.00000 0.00051 37 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PY 0.00001 0.00000 0.00030 0.00000 0.00003 39 4PZ 0.00001 0.00000 0.00018 0.00000 -0.00008 26 27 28 29 30 26 7D+2 0.00002 27 7D-2 0.00000 0.00000 28 2 H 1S 0.00002 0.00000 0.08147 29 2S 0.00006 0.00000 0.08317 0.17218 30 3S 0.00002 0.00000 0.01729 0.05669 0.03890 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 34 3 H 1S 0.00002 0.00000 -0.00001 -0.00084 -0.00249 35 2S 0.00006 0.00000 -0.00084 -0.00575 -0.00862 36 3S 0.00002 0.00000 -0.00249 -0.00862 -0.00405 37 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PY 0.00000 0.00000 0.00006 0.00045 0.00001 39 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PX 0.00000 32 4PY 0.00000 0.00111 33 4PZ 0.00000 0.00000 0.00100 34 3 H 1S 0.00000 0.00006 0.00000 0.08147 35 2S 0.00000 0.00045 0.00000 0.08317 0.17218 36 3S 0.00000 0.00001 0.00000 0.01729 0.05669 37 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PY 0.00000 0.00009 0.00000 0.00000 0.00000 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 36 3S 0.03890 37 4PX 0.00000 0.00000 38 4PY 0.00000 0.00000 0.00111 39 4PZ 0.00000 0.00000 0.00000 0.00100 Gross orbital populations: 1 1 1 C 1S 1.10471 2 2S 0.88438 3 2PX 0.00000 4 2PY 0.23095 5 2PZ 0.28520 6 3S 0.91809 7 3PX 0.00000 8 3PY 0.49888 9 3PZ 0.60573 10 4S 0.80282 11 4PX 0.00000 12 4PY 0.28471 13 4PZ 0.50491 14 5S 0.04149 15 5PX 0.00000 16 5PY 0.00406 17 5PZ 0.05658 18 6D 0 0.00071 19 6D+1 0.00000 20 6D-1 0.00582 21 6D+2 0.00110 22 6D-2 0.00000 23 7D 0 0.00684 24 7D+1 0.00000 25 7D-1 0.01665 26 7D+2 0.00020 27 7D-2 0.00000 28 2 H 1S 0.27494 29 2S 0.49380 30 3S 0.08017 31 4PX 0.00000 32 4PY 0.01218 33 4PZ 0.01200 34 3 H 1S 0.27494 35 2S 0.49380 36 3S 0.08017 37 4PX 0.00000 38 4PY 0.01218 39 4PZ 0.01200 Condensed to atoms (all electrons): 1 2 3 1 C 5.660400 0.296717 0.296717 2 H 0.296717 0.608960 -0.032594 3 H 0.296717 -0.032594 0.608960 Mulliken charges: 1 1 C -0.253834 2 H 0.126917 3 H 0.126917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 25.4726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9338 Tot= 1.9338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5126 YY= -7.2756 ZZ= -9.7912 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3472 YY= 0.5842 ZZ= -1.9314 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.9123 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8575 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.6352 YYYY= -15.4783 ZZZZ= -20.2361 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.9074 XXZZ= -4.4723 YYZZ= -5.6620 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.021815446016D+00 E-N=-1.025785785091D+02 KE= 3.896990522281D+01 Symmetry A1 KE= 3.694960274968D+01 Symmetry A2 KE= 4.134103837635D-35 Symmetry B1 KE= 7.992837130622D-33 Symmetry B2 KE= 2.020302473128D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.246428 15.967783 2 (A1)--O -0.677345 1.316785 3 (B2)--O -0.417008 1.010151 4 (A1)--O -0.262365 1.190233 5 (B1)--V -0.142594 1.003074 6 (A1)--V 0.009433 0.313303 7 (B2)--V 0.058314 0.238858 8 (A1)--V 0.074858 0.284295 9 (B1)--V 0.078483 0.351556 10 (B2)--V 0.131131 0.673364 11 (A1)--V 0.161109 0.692399 12 (B2)--V 0.400508 0.807285 13 (A1)--V 0.437882 0.910629 14 (B1)--V 0.540079 1.551369 15 (B2)--V 0.546404 1.729777 16 (A1)--V 0.573713 1.674313 17 (A2)--V 0.612596 1.108065 18 (A1)--V 0.623208 1.090035 19 (B1)--V 0.639932 1.094467 20 (A1)--V 0.683336 2.411067 21 (A1)--V 0.897715 1.326325 22 (B2)--V 1.044209 1.491463 23 (B2)--V 1.521088 2.192129 24 (A2)--V 1.650660 2.260237 25 (B1)--V 1.719687 2.414982 26 (A1)--V 1.970255 2.640756 27 (B2)--V 2.078259 3.736538 28 (A1)--V 2.161223 3.985766 29 (B2)--V 2.584673 3.898585 30 (A1)--V 2.621538 4.275295 31 (B1)--V 2.696012 6.267936 32 (A1)--V 2.909007 5.869810 33 (B2)--V 2.976856 6.029193 34 (A2)--V 3.205228 4.905291 35 (A1)--V 3.215656 4.904598 36 (B1)--V 3.216834 4.904558 37 (A1)--V 3.546852 5.461728 38 (B2)--V 4.038223 5.951689 39 (A1)--V 23.632734 60.240220 Total kinetic energy from orbitals= 3.896990522281D+01 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/125035/Gau-10677.EIn" output file "/scratch/webmo-13362/125035/Gau-10677.EOu" message file "/scratch/webmo-13362/125035/Gau-10677.EMs" fchk file "/scratch/webmo-13362/125035/Gau-10677.EFC" mat. el file "/scratch/webmo-13362/125035/Gau-10677.EUF" Writing Wrt12E file "/scratch/webmo-13362/125035/Gau-10677.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 780 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /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: Singlet Methylene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.24617 2 C 1 s Val( 2s) 1.63714 -0.39089 3 C 1 s Ryd( 3s) 0.00139 0.68253 4 C 1 s Ryd( 5s) 0.00000 5.02782 5 C 1 s Ryd( 4s) 0.00000 18.01380 6 C 1 px Val( 2p) 0.00000 -0.13067 7 C 1 px Ryd( 3p) 0.00000 0.32944 8 C 1 px Ryd( 5p) 0.00000 2.30045 9 C 1 px Ryd( 4p) 0.00000 0.66828 10 C 1 py Val( 2p) 0.99709 -0.05701 11 C 1 py Ryd( 3p) 0.00322 0.38636 12 C 1 py Ryd( 4p) 0.00002 2.61869 13 C 1 py Ryd( 5p) 0.00000 0.67905 14 C 1 pz Val( 2p) 1.46455 -0.11527 15 C 1 pz Ryd( 3p) 0.00446 0.38234 16 C 1 pz Ryd( 4p) 0.00008 2.42617 17 C 1 pz Ryd( 5p) 0.00000 0.72275 18 C 1 dxy Ryd( 4d) 0.00000 0.94906 19 C 1 dxy Ryd( 3d) 0.00000 2.93575 20 C 1 dxz Ryd( 3d) 0.00000 0.93733 21 C 1 dxz Ryd( 4d) 0.00000 2.95935 22 C 1 dyz Ryd( 3d) 0.00619 1.35704 23 C 1 dyz Ryd( 4d) 0.00010 3.40892 24 C 1 dx2y2 Ryd( 3d) 0.00136 1.14179 25 C 1 dx2y2 Ryd( 4d) 0.00002 3.13458 26 C 1 dz2 Ryd( 3d) 0.00653 1.02755 27 C 1 dz2 Ryd( 4d) 0.00015 2.93983 28 H 2 s Val( 1s) 0.93715 -0.04408 29 H 2 s Ryd( 2s) 0.00040 0.66373 30 H 2 s Ryd( 3s) 0.00002 2.36245 31 H 2 px Ryd( 2p) 0.00000 1.63397 32 H 2 py Ryd( 2p) 0.00054 2.12752 33 H 2 pz Ryd( 2p) 0.00074 1.96797 34 H 3 s Val( 1s) 0.93715 -0.04408 35 H 3 s Ryd( 2s) 0.00040 0.66373 36 H 3 s Ryd( 3s) 0.00002 2.36245 37 H 3 px Ryd( 2p) 0.00000 1.63397 38 H 3 py Ryd( 2p) 0.00054 2.12752 39 H 3 pz Ryd( 2p) 0.00074 1.96797 Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.12229 1.99999 4.09878 0.02352 6.12229 H 2 0.06114 0.00000 0.93715 0.00170 0.93886 H 3 0.06114 0.00000 0.93715 0.00170 0.93886 ==================================================================== * Total * 0.00000 1.99999 5.97308 0.02693 8.00000 Natural Population --------------------------------------------------------- Core 1.99999 ( 99.9995% of 2) Valence 5.97308 ( 99.5514% of 6) Natural Minimal Basis 7.97307 ( 99.6634% of 8) Natural Rydberg Basis 0.02693 ( 0.3366% of 8) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.64)2p( 2.46)3p( 0.01)3d( 0.01) H 2 1s( 0.94) H 3 1s( 0.94) 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 7.99500 0.00500 1 2 0 1 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 1.99999 ( 99.999% of 2) Valence Lewis 5.99501 ( 99.917% of 6) ================== ============================= Total Lewis 7.99500 ( 99.938% of 8) ----------------------------------------------------- Valence non-Lewis 0.00307 ( 0.038% of 8) Rydberg non-Lewis 0.00193 ( 0.024% of 8) ================== ============================= Total non-Lewis 0.00500 ( 0.062% of 8) ------------------------------------------------------- (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. (1.99850) LP ( 1) C 1 s( 59.29%)p 0.68( 40.50%)d 0.00( 0.21%) 0.0000 0.7699 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6347 0.0471 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0006 -0.0452 0.0076 3. (1.99826) BD ( 1) C 1- H 2 ( 53.11%) 0.7287* C 1 s( 20.31%)p 3.90( 79.21%)d 0.02( 0.49%) 0.0000 0.4501 -0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7038 -0.0400 0.0029 0.0000 -0.5433 0.0025 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0554 -0.0071 -0.0246 -0.0031 0.0331 -0.0037 ( 46.89%) 0.6848* H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0006 -0.0003 0.0000 -0.0239 0.0145 4. (1.99826) BD ( 1) C 1- H 3 ( 53.11%) 0.7287* C 1 s( 20.31%)p 3.90( 79.21%)d 0.02( 0.49%) 0.0000 0.4501 -0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7038 0.0400 -0.0029 0.0000 -0.5433 0.0025 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0554 0.0071 -0.0246 -0.0031 0.0331 -0.0037 ( 46.89%) 0.6848* H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0006 -0.0003 0.0000 0.0239 0.0145 ---------------- non-Lewis ---------------------------------------------------- 5. (0.00000) LV ( 1) C 1 s( 0.00%)p 1.00(100.00%) 6. (0.00153) BD*( 1) C 1- H 2 ( 46.89%) 0.6848* C 1 s( 20.31%)p 3.90( 79.21%)d 0.02( 0.49%) 0.0000 -0.4501 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7038 0.0400 -0.0029 0.0000 0.5433 -0.0025 -0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0554 0.0071 0.0246 0.0031 -0.0331 0.0037 ( 53.11%) -0.7287* H 2 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0006 0.0003 0.0000 0.0239 -0.0145 7. (0.00153) BD*( 1) C 1- H 3 ( 46.89%) 0.6848* C 1 s( 20.31%)p 3.90( 79.21%)d 0.02( 0.49%) 0.0000 -0.4501 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7038 -0.0400 0.0029 0.0000 0.5433 -0.0025 -0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0554 -0.0071 0.0246 0.0031 -0.0331 0.0037 ( 53.11%) -0.7287* H 3 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0006 0.0003 0.0000 -0.0239 -0.0145 8. (0.00000) RY ( 1) C 1 s( 0.14%)p99.99( 79.79%)d99.99( 20.07%) 9. (0.00000) RY ( 2) C 1 s( 99.90%)p 0.00( 0.10%)d 0.00( 0.00%) 10. (0.00000) RY ( 3) C 1 s(100.00%) 11. (0.00000) RY ( 4) C 1 s(100.00%) 12. (0.00000) RY ( 5) C 1 s( 0.00%)p 1.00(100.00%) 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%) 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%)d 0.00( 0.00%) 17. (0.00000) RY (10) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY (11) C 1 s( 0.05%)p99.99( 99.95%)d 0.00( 0.00%) 19. (0.00000) RY (12) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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 0.00( 0.00%)d 1.00(100.00%) 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( 0.62%)d99.99( 99.38%) 25. (0.00000) RY (18) C 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 26. (0.00000) RY (19) C 1 s( 0.01%)p 1.00( 15.50%)d 5.45( 84.49%) 27. (0.00000) RY (20) C 1 s( 0.00%)p 1.00( 4.44%)d21.50( 95.55%) 28. (0.00000) RY (21) C 1 s( 0.00%)p 1.00( 0.63%)d99.99( 99.36%) 29. (0.00000) RY (22) C 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 30. (0.00076) RY ( 1) H 2 s( 37.31%)p 1.68( 62.69%) 0.0092 0.6027 -0.0991 0.0000 -0.1045 -0.7848 31. (0.00020) RY ( 2) H 2 s( 68.60%)p 0.46( 31.40%) -0.0038 0.7769 0.2871 0.0000 0.1475 0.5406 32. (0.00000) RY ( 3) H 2 s( 2.50%)p39.03( 97.50%) 33. (0.00000) RY ( 4) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY ( 5) H 2 s( 91.67%)p 0.09( 8.33%) 35. (0.00076) RY ( 1) H 3 s( 37.31%)p 1.68( 62.69%) 0.0092 0.6027 -0.0991 0.0000 0.1045 -0.7848 36. (0.00020) RY ( 2) H 3 s( 68.60%)p 0.46( 31.40%) -0.0038 0.7769 0.2871 0.0000 -0.1475 0.5406 37. (0.00000) RY ( 3) H 3 s( 2.50%)p39.03( 97.50%) 38. (0.00000) RY ( 4) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY ( 5) H 3 s( 91.67%)p 0.09( 8.33%) 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 =============================================================================== 2. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 3. BD ( 1) C 1- H 2 129.1 90.0 128.1 90.0 1.0 -- -- -- 4. BD ( 1) C 1- H 3 129.1 270.0 128.1 270.0 1.0 -- -- -- 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 2. LP ( 1) C 1 30. RY ( 1) H 2 0.89 1.82 0.036 2. LP ( 1) C 1 35. RY ( 1) H 3 0.89 1.82 0.036 3. BD ( 1) C 1- H 2 7. BD*( 1) C 1- H 3 0.71 0.87 0.022 4. BD ( 1) C 1- H 3 6. BD*( 1) C 1- H 2 0.71 0.87 0.022 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.24617 2. LP ( 1) C 1 1.99850 -0.34203 30(v),35(v) 3. BD ( 1) C 1- H 2 1.99826 -0.50598 7(g) 4. BD ( 1) C 1- H 3 1.99826 -0.50598 6(g) ------ non-Lewis ---------------------------------- 5. LV ( 1) C 1 0.00000 -0.13067 6. BD*( 1) C 1- H 2 0.00153 0.36124 7. BD*( 1) C 1- H 3 0.00153 0.36124 8. RY ( 1) C 1 0.00000 1.13622 9. RY ( 2) C 1 0.00000 0.68006 10. RY ( 3) C 1 0.00000 5.02782 11. RY ( 4) C 1 0.00000 18.01380 12. RY ( 5) C 1 0.00000 0.32944 13. RY ( 6) C 1 0.00000 2.30045 14. RY ( 7) C 1 0.00000 0.66828 15. RY ( 8) C 1 0.00000 0.37685 16. RY ( 9) C 1 0.00000 2.61806 17. RY (10) C 1 0.00000 0.67905 18. RY (11) C 1 0.00000 1.86772 19. RY (12) C 1 0.00000 0.72009 20. RY (13) C 1 0.00000 0.94906 21. RY (14) C 1 0.00000 2.93575 22. RY (15) C 1 0.00000 0.93733 23. RY (16) C 1 0.00000 2.95935 24. RY (17) C 1 0.00000 1.35332 25. RY (18) C 1 0.00000 3.40751 26. RY (19) C 1 0.00000 1.16440 27. RY (20) C 1 0.00000 2.91721 28. RY (21) C 1 0.00000 1.03114 29. RY (22) C 1 0.00000 2.93895 30. RY ( 1) H 2 0.00076 1.47547 31. RY ( 2) H 2 0.00020 1.27573 32. RY ( 3) H 2 0.00000 2.30232 33. RY ( 4) H 2 0.00000 1.63397 34. RY ( 5) H 2 0.00000 2.06674 35. RY ( 1) H 3 0.00076 1.47547 36. RY ( 2) H 3 0.00020 1.27573 37. RY ( 3) H 3 0.00000 2.30232 38. RY ( 4) H 3 0.00000 1.63397 39. RY ( 5) H 3 0.00000 2.06674 ------------------------------- Total Lewis 7.99500 ( 99.9375%) Valence non-Lewis 0.00307 ( 0.0384%) Rydberg non-Lewis 0.00193 ( 0.0241%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 1 END BOND S 1 2 S 1 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 704053 words of 99983349 available 0 candidate reference structure(s) calculated by SR LEWIS Candidate reference structure taken from NBO search Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.00500, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00500 0.00060 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. C 1 1 1 2. H 1 0 0 3. H 1 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. C t 1.0000 1.0000 1.0000 c --- 0.9379 0.9379 i --- 0.0621 0.0621 2. H t 1.0000 0.0000 0.0000 c 0.9379 --- 0.0000 i 0.0621 --- 0.0000 3. H t 1.0000 0.0000 0.0000 c 0.9379 0.0000 --- i 0.0621 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 2.0000 1.8758 0.1242 2. H 1.0000 0.9379 0.0621 3. H 1.0000 0.9379 0.0621 $NRTSTR STR ! Wgt =100.00% LONE 1 1 END BOND S 1 2 S 1 3 END END $END Maximum scratch memory used by NBO was 911374 words Maximum scratch memory used by G09NBO was 16040 words Read Unf file /scratch/webmo-13362/125035/Gau-10677.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Singlet Methylene NAtoms= 3 NBasis= 39 NBsUse= 39 ICharg= 0 Multip= 1 NE= 8 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 3 LenBuf= 4000 N= 3 0 0 0 0 Recovered energy= -39.1485086604 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-311+G(2d,p)\C1H2\ZDANOVSKAIA\31-May-2 017\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Conn ectivity\\Singlet Methylene\\0,1\C\H,1,1.111112471\H,1,1.111112471,2,1 01.8648051\\Version=EM64L-G09RevD.01\State=1-A1\HF=-39.1485087\RMSD=2. 122e-09\Dipole=0.5906987,0.,0.4794934\Quadrupole=-0.6930752,1.001615,- 0.3085398,0.,-0.9151613,0.\PG=C02V [C2(C1),SGV(H2)]\\@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 8.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 20:09:59 2017.