Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124575/Gau-25742.inp" -scrdir="/scratch/webmo-13362/124575/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25743. 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 24-May-2017 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; --------------------------------- C3H3(+1) cyclopropenyl cation D3h --------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.36633 B2 1.36633 B3 1.08426 B4 1.08426 B5 1.08426 A1 59.99999 A2 149.99999 A3 149.99999 A4 150.00001 D1 180. D2 180. D3 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366328 3 6 0 1.183275 0.000000 0.683164 4 1 0 2.267535 0.000000 0.683164 5 1 0 -0.542130 0.000000 2.305325 6 1 0 -0.542130 0.000000 -0.938997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366328 0.000000 3 C 1.366328 1.366328 0.000000 4 H 2.368212 2.368212 1.084260 0.000000 5 H 2.368212 1.084260 2.368212 3.244322 0.000000 6 H 1.084260 2.368212 2.368212 3.244322 3.244322 6 6 H 0.000000 Stoichiometry C3H3(1+) Framework group D3H[3C2(.CH)] Deg. of freedom 2 Full point group D3H NOp 12 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 0.788850 0.000000 2 6 0 0.683164 -0.394425 0.000000 3 6 0 -0.683164 -0.394425 0.000000 4 1 0 -1.622161 -0.936555 0.000000 5 1 0 1.622161 -0.936555 0.000000 6 1 0 0.000000 1.873110 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 30.6195443 30.6195443 15.3097722 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 59.1467593888 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+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= 51 RedAO= T EigKep= 2.88D-03 NBF= 23 5 16 7 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 23 5 16 7 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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') (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') Virtual (E") (E") (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") (A2') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1") (A1') (E') (E') (E") (E") (E') (E') (A2') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=1780093. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -115.733846199 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') Virtual (E") (E") (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") (A2') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2") (E") (E") (A1') (E') (E') (A1") (A1') (E') (E') (E") (E") (E') (E') (A2') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.53174 -10.53069 -10.53069 -1.22284 -0.86064 Alpha occ. eigenvalues -- -0.86064 -0.80234 -0.66307 -0.63998 -0.63998 Alpha virt. eigenvalues -- -0.29250 -0.29250 -0.10915 -0.10187 -0.10187 Alpha virt. eigenvalues -- -0.07640 0.05830 0.05830 0.20462 0.24452 Alpha virt. eigenvalues -- 0.29015 0.29015 0.35111 0.35111 0.45596 Alpha virt. eigenvalues -- 0.46321 0.57336 0.57336 0.68824 0.71467 Alpha virt. eigenvalues -- 0.71467 1.00793 1.00793 1.02042 1.19142 Alpha virt. eigenvalues -- 1.19142 1.25230 1.57721 1.57721 1.86129 Alpha virt. eigenvalues -- 1.90796 2.01866 2.01866 2.05721 2.05721 Alpha virt. eigenvalues -- 2.51270 2.51270 2.56862 3.79514 4.02795 Alpha virt. eigenvalues -- 4.02795 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (E')--O Eigenvalues -- -10.53174 -10.53069 -10.53069 -1.22284 -0.86064 1 1 C 1S 0.57292 0.00000 0.81078 -0.13137 0.00000 2 2S 0.02778 0.00000 0.04044 0.26462 0.00000 3 2PX 0.00000 -0.00035 0.00000 0.00000 0.17999 4 2PY -0.00032 0.00000 -0.00174 -0.17927 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00251 0.00000 -0.01639 0.13226 0.00000 7 3PX 0.00000 0.00208 0.00000 0.00000 0.03604 8 3PY 0.00080 0.00000 0.00568 -0.00009 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00581 0.00000 -0.00761 -0.01272 0.00000 11 4YY -0.00541 0.00000 -0.00624 0.01563 0.00000 12 4ZZ -0.00578 0.00000 -0.00784 -0.01417 0.00000 13 4XY 0.00000 0.00036 0.00000 0.00000 -0.01704 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.57292 0.70215 -0.40539 -0.13137 -0.12941 17 2S 0.02778 0.03502 -0.02022 0.26462 0.27319 18 2PX -0.00028 -0.00139 0.00060 -0.15525 0.16961 19 2PY 0.00016 0.00060 -0.00070 0.08964 0.00600 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00251 -0.01419 0.00820 0.13226 0.29814 22 3PX 0.00070 0.00478 -0.00156 -0.00007 0.03628 23 3PY -0.00040 -0.00156 0.00298 0.00004 -0.00014 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00551 -0.00557 0.00352 0.00854 0.00012 26 4YY -0.00571 -0.00643 0.00340 -0.00563 0.00265 27 4ZZ -0.00578 -0.00679 0.00392 -0.01417 -0.00955 28 4XY -0.00020 -0.00051 0.00050 -0.01418 -0.01451 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.57292 -0.70215 -0.40539 -0.13137 0.12941 32 2S 0.02778 -0.03502 -0.02022 0.26462 -0.27319 33 2PX 0.00028 -0.00139 -0.00060 0.15525 0.16961 34 2PY 0.00016 -0.00060 -0.00070 0.08964 -0.00600 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00251 0.01419 0.00820 0.13226 -0.29814 37 3PX -0.00070 0.00478 0.00156 0.00007 0.03628 38 3PY -0.00040 0.00156 0.00298 0.00004 0.00014 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00551 0.00557 0.00352 0.00854 -0.00012 41 4YY -0.00571 0.00643 0.00340 -0.00563 -0.00265 42 4ZZ -0.00578 0.00679 0.00392 -0.01417 0.00955 43 4XY 0.00020 -0.00051 -0.00050 0.01418 -0.01451 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00048 0.00059 0.00034 0.02566 -0.17433 47 2S 0.00020 -0.00020 -0.00011 -0.01431 -0.05687 48 5 H 1S -0.00048 -0.00059 0.00034 0.02566 0.17433 49 2S 0.00020 0.00020 -0.00011 -0.01431 0.05687 50 6 H 1S -0.00048 0.00000 -0.00068 0.02566 0.00000 51 2S 0.00020 0.00000 0.00023 -0.01431 0.00000 6 7 8 9 10 (E')--O (A1')--O (A2")--O (E')--O (E')--O Eigenvalues -- -0.86064 -0.80234 -0.66307 -0.63998 -0.63998 1 1 C 1S -0.14943 -0.03831 0.00000 -0.01679 0.00000 2 2S 0.31545 0.07267 0.00000 0.04521 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45074 4 2PY 0.16615 0.29809 0.00000 -0.27591 0.00000 5 2PZ 0.00000 0.00000 0.34850 0.00000 0.00000 6 3S 0.34427 0.11944 0.00000 0.03428 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.18601 8 3PY 0.03636 0.06724 0.00000 -0.08466 0.00000 9 3PZ 0.00000 0.00000 0.16242 0.00000 0.00000 10 4XX -0.01024 0.00499 0.00000 0.01861 0.00000 11 4YY 0.01344 0.00091 0.00000 -0.02241 0.00000 12 4ZZ -0.01102 -0.00087 0.00000 0.00051 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.02551 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.03158 0.00000 0.00000 16 2 C 1S 0.07472 -0.03831 0.00000 0.00840 -0.01454 17 2S -0.15773 0.07267 0.00000 -0.02260 0.03915 18 2PX 0.00600 0.25816 0.00000 0.31465 -0.09425 19 2PY 0.17653 -0.14905 0.00000 0.26908 0.31465 20 2PZ 0.00000 0.00000 0.34850 0.00000 0.00000 21 3S -0.17213 0.11944 0.00000 -0.01714 0.02969 22 3PX -0.00014 0.05823 0.00000 0.11720 -0.01699 23 3PY 0.03612 -0.03362 0.00000 0.11834 0.11720 24 3PZ 0.00000 0.00000 0.16242 0.00000 0.00000 25 4XX -0.01483 0.00193 0.00000 -0.01049 -0.02009 26 4YY 0.01323 0.00397 0.00000 0.01239 0.01681 27 4ZZ 0.00551 -0.00087 0.00000 -0.00025 0.00044 28 4XY -0.00146 0.00204 0.00000 -0.02130 0.01139 29 4XZ 0.00000 0.00000 -0.02735 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01579 0.00000 0.00000 31 3 C 1S 0.07472 -0.03831 0.00000 0.00840 0.01454 32 2S -0.15773 0.07267 0.00000 -0.02260 -0.03915 33 2PX -0.00600 -0.25816 0.00000 -0.31465 -0.09425 34 2PY 0.17653 -0.14905 0.00000 0.26908 -0.31465 35 2PZ 0.00000 0.00000 0.34850 0.00000 0.00000 36 3S -0.17213 0.11944 0.00000 -0.01714 -0.02969 37 3PX 0.00014 -0.05823 0.00000 -0.11720 -0.01699 38 3PY 0.03612 -0.03362 0.00000 0.11834 -0.11720 39 3PZ 0.00000 0.00000 0.16242 0.00000 0.00000 40 4XX -0.01483 0.00193 0.00000 -0.01049 0.02009 41 4YY 0.01323 0.00397 0.00000 0.01239 -0.01681 42 4ZZ 0.00551 -0.00087 0.00000 -0.00025 -0.00044 43 4XY 0.00146 -0.00204 0.00000 0.02130 0.01139 44 4XZ 0.00000 0.00000 0.02735 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.01579 0.00000 0.00000 46 4 H 1S -0.10065 0.17299 0.00000 0.08566 0.14836 47 2S -0.03283 0.08183 0.00000 0.06567 0.11375 48 5 H 1S -0.10065 0.17299 0.00000 0.08566 -0.14836 49 2S -0.03283 0.08183 0.00000 0.06567 -0.11375 50 6 H 1S 0.20130 0.17299 0.00000 -0.17131 0.00000 51 2S 0.06567 0.08183 0.00000 -0.13135 0.00000 11 12 13 14 15 (E")--V (E")--V (A1')--V (E')--V (E')--V 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0.00000 0.00000 21 3S 0.00000 0.00000 -0.86589 1.54341 -0.89109 22 3PX 0.00000 0.00000 -0.34212 0.01236 -0.24084 23 3PY 0.00000 0.00000 0.19752 -0.24084 -0.26574 24 3PZ 0.53417 -0.30840 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.02511 -0.02380 -0.00805 26 4YY 0.00000 0.00000 -0.00513 -0.00377 0.02397 27 4ZZ 0.00000 0.00000 -0.00958 0.00733 -0.00423 28 4XY 0.00000 0.00000 -0.03024 -0.00513 -0.01156 29 4XZ 0.01849 0.00693 0.00000 0.00000 0.00000 30 4YZ 0.00693 0.02650 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.04538 0.11986 0.06920 32 2S 0.00000 0.00000 -0.00214 -0.24564 -0.14182 33 2PX 0.00000 0.00000 0.20996 0.02724 0.09734 34 2PY 0.00000 0.00000 0.12122 0.09734 -0.08516 35 2PZ -0.47084 -0.27184 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 -0.86589 -1.54341 -0.89109 37 3PX 0.00000 0.00000 0.34212 0.01236 0.24084 38 3PY 0.00000 0.00000 0.19752 0.24084 -0.26574 39 3PZ -0.53417 -0.30840 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.02511 0.02380 -0.00805 41 4YY 0.00000 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0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00255 0.04164 0.07144 0.02381 0.00000 47 2S -0.00159 0.01623 0.02955 0.00985 0.00000 48 5 H 1S 0.00000 -0.00004 -0.00028 -0.00008 0.00000 49 2S 0.00004 -0.00072 -0.00356 -0.00121 0.00000 50 6 H 1S 0.00000 -0.00004 0.00004 -0.00039 0.00000 51 2S 0.00004 -0.00072 0.00079 -0.00556 0.00000 36 37 38 39 40 36 3S 0.30346 37 3PX 0.00000 0.03752 38 3PY 0.00000 0.00000 0.06038 39 3PZ 0.00000 0.00000 0.00000 0.05276 40 4XX 0.00461 0.00000 0.00000 0.00000 0.00177 41 4YY -0.00168 0.00000 0.00000 0.00000 -0.00042 42 4ZZ -0.00707 0.00000 0.00000 0.00000 -0.00009 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.06638 0.02586 0.00862 0.00000 0.00312 47 2S 0.03674 0.01659 0.00553 0.00000 0.00176 48 5 H 1S -0.00068 -0.00287 -0.00108 0.00000 -0.00002 49 2S -0.00045 -0.00568 -0.00271 0.00000 -0.00042 50 6 H 1S -0.00068 0.00076 -0.00470 0.00000 0.00000 51 2S -0.00045 0.00211 -0.01050 0.00000 0.00004 41 42 43 44 45 41 4YY 0.00150 42 4ZZ 0.00015 0.00084 43 4XY 0.00000 0.00000 0.00200 44 4XZ 0.00000 0.00000 0.00000 0.00150 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00050 46 4 H 1S -0.00072 -0.00067 0.00302 0.00000 0.00000 47 2S -0.00073 -0.00047 0.00037 0.00000 0.00000 48 5 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 49 2S 0.00023 0.00004 0.00004 0.00000 0.00000 50 6 H 1S 0.00001 0.00000 -0.00002 0.00000 0.00000 51 2S -0.00006 0.00004 -0.00013 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.20091 47 2S 0.06518 0.05693 48 5 H 1S 0.00000 -0.00004 0.20091 49 2S -0.00004 -0.00037 0.06518 0.05693 50 6 H 1S 0.00000 -0.00004 0.00000 -0.00004 0.20091 51 2S -0.00004 -0.00037 -0.00004 -0.00037 0.06518 51 51 2S 0.05693 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.74185 3 2PX 0.78346 4 2PY 0.80162 5 2PZ 0.42051 6 3S 0.59761 7 3PX 0.24535 8 3PY 0.12277 9 3PZ 0.23375 10 4XX -0.01427 11 4YY 0.03529 12 4ZZ -0.02256 13 4XY 0.01473 14 4XZ 0.00000 15 4YZ 0.01241 16 2 C 1S 1.99188 17 2S 0.74185 18 2PX 0.79708 19 2PY 0.78800 20 2PZ 0.42051 21 3S 0.59761 22 3PX 0.15342 23 3PY 0.21471 24 3PZ 0.23375 25 4XX 0.02202 26 4YY -0.00276 27 4ZZ -0.02256 28 4XY 0.01649 29 4XZ 0.00931 30 4YZ 0.00310 31 3 C 1S 1.99188 32 2S 0.74185 33 2PX 0.79708 34 2PY 0.78800 35 2PZ 0.42051 36 3S 0.59761 37 3PX 0.15342 38 3PY 0.21471 39 3PZ 0.23375 40 4XX 0.02202 41 4YY -0.00276 42 4ZZ -0.02256 43 4XY 0.01649 44 4XZ 0.00931 45 4YZ 0.00310 46 4 H 1S 0.49591 47 2S 0.20634 48 5 H 1S 0.49591 49 2S 0.20634 50 6 H 1S 0.49591 51 2S 0.20634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849984 0.399744 0.399744 -0.019422 -0.019422 0.353790 2 C 0.399744 4.849984 0.399744 -0.019422 0.353790 -0.019422 3 C 0.399744 0.399744 4.849984 0.353790 -0.019422 -0.019422 4 H -0.019422 -0.019422 0.353790 0.388210 -0.000454 -0.000454 5 H -0.019422 0.353790 -0.019422 -0.000454 0.388210 -0.000454 6 H 0.353790 -0.019422 -0.019422 -0.000454 -0.000454 0.388210 Mulliken charges: 1 1 C 0.035582 2 C 0.035582 3 C 0.035582 4 H 0.297751 5 H 0.297751 6 H 0.297751 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.333333 2 C 0.333333 3 C 0.333333 Electronic spatial extent (au): = 103.4498 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.6608 YY= -9.6608 ZZ= -15.4639 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9344 YY= 1.9344 ZZ= -3.8687 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 7.1915 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.1915 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.7225 YYYY= -39.7225 ZZZZ= -13.8287 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2408 XXZZ= -11.9450 YYZZ= -11.9450 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.914675938877D+01 E-N=-3.798440900541D+02 KE= 1.145482651692D+02 Symmetry A1 KE= 7.494990744983D+01 Symmetry A2 KE= 1.057661872373D-16 Symmetry B1 KE= 3.739050259565D+01 Symmetry B2 KE= 2.207855123705D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -10.531742 15.869093 2 (E')--O -10.530690 15.886703 3 (E')--O -10.530690 15.886703 4 (A1')--O -1.222839 1.752515 5 (E')--O -0.860638 1.416185 6 (E')--O -0.860638 1.416185 7 (A1')--O -0.802336 1.158094 8 (A2")--O -0.663072 1.103928 9 (E')--O -0.639976 1.392363 10 (E')--O -0.639976 1.392363 11 (E")--V -0.292504 1.386536 12 (E")--V -0.292504 1.386536 13 (A1')--V -0.109154 1.020450 14 (E')--V -0.101875 1.385838 15 (E')--V -0.101875 1.385838 16 (A2')--V -0.076396 1.565930 17 (E')--V 0.058298 1.216835 18 (E')--V 0.058298 1.216835 19 (A1')--V 0.204619 1.286517 20 (A2")--V 0.244522 1.765962 21 (E')--V 0.290155 2.177337 22 (E')--V 0.290155 2.177337 23 (E")--V 0.351115 2.099571 24 (E")--V 0.351115 2.099571 25 (A2')--V 0.455962 2.355471 26 (A1')--V 0.463208 1.807592 27 (E')--V 0.573357 2.421242 28 (E')--V 0.573357 2.421242 29 (A1')--V 0.688244 2.250767 30 (E')--V 0.714668 2.603887 31 (E')--V 0.714668 2.603887 32 (E')--V 1.007929 2.367556 33 (E')--V 1.007929 2.367556 34 (A2")--V 1.020419 2.657268 35 (E")--V 1.191417 2.636082 36 (E")--V 1.191417 2.636082 37 (A1')--V 1.252301 2.810430 38 (E')--V 1.577215 3.257336 39 (E')--V 1.577215 3.257336 40 (A1")--V 1.861293 3.330422 41 (A1')--V 1.907958 3.706244 42 (E')--V 2.018660 3.858124 43 (E')--V 2.018660 3.858124 44 (E")--V 2.057212 3.630336 45 (E")--V 2.057212 3.630336 46 (E')--V 2.512700 4.797700 47 (E')--V 2.512700 4.797700 48 (A2')--V 2.568616 4.570053 49 (A1')--V 3.795141 10.201342 50 (E')--V 4.027946 10.050005 51 (E')--V 4.027946 10.050005 Total kinetic energy from orbitals= 1.145482651692D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/124575/Gau-25743.EIn" output file "/scratch/webmo-13362/124575/Gau-25743.EOu" message file "/scratch/webmo-13362/124575/Gau-25743.EMs" fchk file "/scratch/webmo-13362/124575/Gau-25743.EFC" mat. el file "/scratch/webmo-13362/124575/Gau-25743.EUF" Writing Wrt12E file "/scratch/webmo-13362/124575/Gau-25743.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 1326 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: C3H3(+1) cyclopropenyl cation D3h NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.53101 2 C 1 s Val( 2s) 1.04624 -0.45235 3 C 1 s Ryd( 3s) 0.00248 0.77764 4 C 1 s Ryd( 4s) 0.00002 3.78003 5 C 1 px Val( 2p) 1.08534 -0.34588 6 C 1 px Ryd( 3p) 0.00062 0.31834 7 C 1 py Val( 2p) 1.18344 -0.32024 8 C 1 py Ryd( 3p) 0.00241 0.68341 9 C 1 pz Val( 2p) 0.66343 -0.39570 10 C 1 pz Ryd( 3p) 0.00004 0.30819 11 C 1 dxy Ryd( 3d) 0.00168 2.05374 12 C 1 dxz Ryd( 3d) 0.00000 1.52110 13 C 1 dyz Ryd( 3d) 0.00303 1.59179 14 C 1 dx2y2 Ryd( 3d) 0.00181 1.93771 15 C 1 dz2 Ryd( 3d) 0.00077 1.87537 16 C 2 s Cor( 1s) 2.00000 -10.53101 17 C 2 s Val( 2s) 1.04556 -0.45223 18 C 2 s Ryd( 3s) 0.00188 0.78067 19 C 2 s Ryd( 4s) 0.00002 3.77320 20 C 2 px Val( 2p) 1.15667 -0.32271 21 C 2 px Ryd( 3p) 0.00272 0.58572 22 C 2 py Val( 2p) 1.10914 -0.33842 23 C 2 py Ryd( 3p) 0.00119 0.41640 24 C 2 pz Val( 2p) 0.66366 -0.39605 25 C 2 pz Ryd( 3p) 0.00007 0.30820 26 C 2 dxy Ryd( 3d) 0.00177 1.96583 27 C 2 dxz Ryd( 3d) 0.00227 1.57473 28 C 2 dyz Ryd( 3d) 0.00075 1.53926 29 C 2 dx2y2 Ryd( 3d) 0.00168 2.02593 30 C 2 dz2 Ryd( 3d) 0.00075 1.87750 31 C 3 s Cor( 1s) 2.00000 -10.53101 32 C 3 s Val( 2s) 1.04556 -0.45223 33 C 3 s Ryd( 3s) 0.00188 0.78067 34 C 3 s Ryd( 4s) 0.00002 3.77320 35 C 3 px Val( 2p) 1.15667 -0.32271 36 C 3 px Ryd( 3p) 0.00272 0.58572 37 C 3 py Val( 2p) 1.10914 -0.33842 38 C 3 py Ryd( 3p) 0.00119 0.41640 39 C 3 pz Val( 2p) 0.66366 -0.39605 40 C 3 pz Ryd( 3p) 0.00007 0.30820 41 C 3 dxy Ryd( 3d) 0.00177 1.96583 42 C 3 dxz Ryd( 3d) 0.00227 1.57473 43 C 3 dyz Ryd( 3d) 0.00075 1.53926 44 C 3 dx2y2 Ryd( 3d) 0.00168 2.02593 45 C 3 dz2 Ryd( 3d) 0.00075 1.87750 46 H 4 s Val( 1s) 0.67809 -0.12744 47 H 4 s Ryd( 2s) 0.00021 0.31120 48 H 5 s Val( 1s) 0.67809 -0.12744 49 H 5 s Ryd( 2s) 0.00021 0.31120 50 H 6 s Val( 1s) 0.67571 -0.13035 51 H 6 s Ryd( 2s) 0.00012 0.31338 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.00869 2.00000 3.97845 0.01287 5.99131 C 2 0.01187 2.00000 3.97502 0.01311 5.98813 C 3 0.01187 2.00000 3.97502 0.01311 5.98813 H 4 0.32170 0.00000 0.67809 0.00021 0.67830 H 5 0.32170 0.00000 0.67809 0.00021 0.67830 H 6 0.32418 0.00000 0.67571 0.00012 0.67582 ==================================================================== * Total * 1.00000 5.99999 13.96039 0.03962 20.00000 Natural Population --------------------------------------------------------- Core 5.99999 ( 99.9998% of 6) Valence 13.96039 ( 99.7171% of 14) Natural Minimal Basis 19.96038 ( 99.8019% of 20) Natural Rydberg Basis 0.03962 ( 0.1981% of 20) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.05)2p( 2.93)3d( 0.01) C 2 [core]2s( 1.05)2p( 2.93)3d( 0.01) C 3 [core]2s( 1.05)2p( 2.93)3d( 0.01) H 4 1s( 0.68) H 5 1s( 0.68) H 6 1s( 0.68) 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 18.54786 1.45214 3 6 0 1 1 2 2 2 1.40 18.54786 1.45214 3 6 0 1 1 2 3 3 1.90 19.88111 0.11889 3 6 1 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 5.99999 (100.000% of 6) Valence Lewis 13.88112 ( 99.151% of 14) ================== ============================= Total Lewis 19.88111 ( 99.406% of 20) ----------------------------------------------------- Valence non-Lewis 0.10810 ( 0.540% of 20) Rydberg non-Lewis 0.01079 ( 0.054% of 20) ================== ============================= Total non-Lewis 0.11889 ( 0.594% of 20) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) 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 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.96255) BD ( 1) C 1- C 2 ( 50.01%) 0.7071* C 1 s( 28.51%)p 2.50( 71.37%)d 0.00( 0.12%) 0.0000 0.5338 -0.0144 -0.0007 0.7064 0.0162 -0.4622 0.0276 0.0000 0.0000 -0.0277 0.0000 0.0000 -0.0113 -0.0187 ( 49.99%) 0.7071* C 2 s( 28.39%)p 2.52( 71.48%)d 0.00( 0.12%) 0.0000 0.5328 -0.0097 -0.0011 -0.0461 0.0430 0.8431 0.0024 0.0000 0.0000 -0.0235 0.0000 0.0000 -0.0180 -0.0187 5. (1.96255) BD ( 1) C 1- C 3 ( 50.01%) 0.7071* C 1 s( 28.51%)p 2.50( 71.37%)d 0.00( 0.12%) 0.0000 0.5338 -0.0144 -0.0007 -0.7064 -0.0162 -0.4622 0.0276 0.0000 0.0000 0.0277 0.0000 0.0000 -0.0113 -0.0187 ( 49.99%) 0.7071* C 3 s( 28.39%)p 2.52( 71.48%)d 0.00( 0.12%) 0.0000 0.5328 -0.0097 -0.0011 0.0461 -0.0430 0.8431 0.0024 0.0000 0.0000 0.0235 0.0000 0.0000 -0.0180 -0.0187 6. (1.99811) BD ( 1) C 1- H 6 ( 67.01%) 0.8186* C 1 s( 42.85%)p 1.33( 57.09%)d 0.00( 0.06%) 0.0000 0.6544 0.0172 0.0004 0.0000 0.0000 0.7555 -0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0223 -0.0111 ( 32.99%) 0.5744* H 6 s(100.00%) 1.0000 0.0021 7. (1.96211) BD ( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 28.52%)p 2.50( 71.36%)d 0.00( 0.12%) 0.0000 0.5339 -0.0113 -0.0010 -0.7543 0.0135 -0.3791 -0.0283 0.0000 0.0000 0.0037 0.0000 0.0000 0.0293 -0.0183 ( 50.00%) 0.7071* C 3 s( 28.52%)p 2.50( 71.36%)d 0.00( 0.12%) 0.0000 0.5339 -0.0113 -0.0010 0.7543 -0.0135 -0.3791 -0.0283 0.0000 0.0000 -0.0037 0.0000 0.0000 0.0293 -0.0183 8. (1.99790) BD ( 1) C 2- H 5 ( 66.88%) 0.8178* C 2 s( 42.93%)p 1.33( 57.01%)d 0.00( 0.06%) 0.0000 0.6550 0.0130 0.0008 0.6535 -0.0129 -0.3779 0.0075 0.0000 0.0000 -0.0193 0.0000 0.0000 0.0115 -0.0109 ( 33.12%) 0.5755* H 5 s(100.00%) 1.0000 0.0026 9. (1.99790) BD ( 1) C 3- H 4 ( 66.88%) 0.8178* C 3 s( 42.93%)p 1.33( 57.01%)d 0.00( 0.06%) 0.0000 0.6550 0.0130 0.0008 -0.6535 0.0129 -0.3779 0.0075 0.0000 0.0000 0.0193 0.0000 0.0000 0.0115 -0.0109 ( 33.12%) 0.5755* H 4 s(100.00%) 1.0000 0.0026 10. (2.00000) 3C ( 1) C 1- C 2- C 3 ( 33.33%) 0.5773* C 1 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 0.0080 0.0000 0.0000 -0.0675 0.0000 0.0000 ( 33.34%) 0.5774* C 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 0.0103 0.0000 -0.0583 0.0336 0.0000 0.0000 ( 33.34%) 0.5774* C 3 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 0.0103 0.0000 0.0583 0.0336 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 11. (0.01135) BD*( 1) C 1- C 2 ( 49.99%) 0.7071* C 1 s( 28.51%)p 2.50( 71.37%)d 0.00( 0.12%) 0.0000 0.5338 -0.0144 -0.0007 0.7064 0.0162 -0.4622 0.0276 0.0000 0.0000 -0.0277 0.0000 0.0000 -0.0113 -0.0187 ( 50.01%) -0.7071* C 2 s( 28.39%)p 2.52( 71.48%)d 0.00( 0.12%) 0.0000 0.5328 -0.0097 -0.0011 -0.0461 0.0430 0.8431 0.0024 0.0000 0.0000 -0.0235 0.0000 0.0000 -0.0180 -0.0187 12. (0.01135) BD*( 1) C 1- C 3 ( 49.99%) 0.7071* C 1 s( 28.51%)p 2.50( 71.37%)d 0.00( 0.12%) 0.0000 0.5338 -0.0144 -0.0007 -0.7064 -0.0162 -0.4622 0.0276 0.0000 0.0000 0.0277 0.0000 0.0000 -0.0113 -0.0187 ( 50.01%) -0.7071* C 3 s( 28.39%)p 2.52( 71.48%)d 0.00( 0.12%) 0.0000 0.5328 -0.0097 -0.0011 0.0461 -0.0430 0.8431 0.0024 0.0000 0.0000 0.0235 0.0000 0.0000 -0.0180 -0.0187 13. (0.02473) BD*( 1) C 1- H 6 ( 32.99%) 0.5744* C 1 s( 42.85%)p 1.33( 57.09%)d 0.00( 0.06%) 0.0000 -0.6544 -0.0172 -0.0004 0.0000 0.0000 -0.7555 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0223 0.0111 ( 67.01%) -0.8186* H 6 s(100.00%) -1.0000 -0.0021 14. (0.01174) BD*( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 28.52%)p 2.50( 71.36%)d 0.00( 0.12%) 0.0000 0.5339 -0.0113 -0.0010 -0.7543 0.0135 -0.3791 -0.0283 0.0000 0.0000 0.0037 0.0000 0.0000 0.0293 -0.0183 ( 50.00%) -0.7071* C 3 s( 28.52%)p 2.50( 71.36%)d 0.00( 0.12%) 0.0000 0.5339 -0.0113 -0.0010 0.7543 -0.0135 -0.3791 -0.0283 0.0000 0.0000 -0.0037 0.0000 0.0000 0.0293 -0.0183 15. (0.02446) BD*( 1) C 2- H 5 ( 33.12%) 0.5755* C 2 s( 42.93%)p 1.33( 57.01%)d 0.00( 0.06%) 0.0000 -0.6550 -0.0130 -0.0008 -0.6535 0.0129 0.3779 -0.0075 0.0000 0.0000 0.0193 0.0000 0.0000 -0.0115 0.0109 ( 66.88%) -0.8178* H 5 s(100.00%) -1.0000 -0.0026 16. (0.02446) BD*( 1) C 3- H 4 ( 33.12%) 0.5755* C 3 s( 42.93%)p 1.33( 57.01%)d 0.00( 0.06%) 0.0000 -0.6550 -0.0130 -0.0008 0.6535 -0.0129 0.3779 -0.0075 0.0000 0.0000 -0.0193 0.0000 0.0000 -0.0115 0.0109 ( 66.88%) -0.8178* H 4 s(100.00%) -1.0000 -0.0026 17. (0.00000) 3Cn( 1) C 1- C 2- C 3 ( 66.67%) 0.8165* C 1 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) ( 16.66%) 0.4082* C 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 16.66%) 0.4082* C 3 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 18. (0.00000) 3C*( 1) C 1- C 2- C 3 ( 0.00%) 0.0000* C 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 19. (0.00333) RY ( 1) C 1 s( 41.86%)p 0.75( 31.50%)d 0.64( 26.64%) 0.0000 0.0037 0.6470 -0.0017 0.0000 0.0000 0.0043 0.5612 0.0000 0.0000 0.0000 0.0000 0.0000 0.5159 0.0145 20. (0.00019) RY ( 2) C 1 s( 16.77%)p 2.92( 48.99%)d 2.04( 34.23%) 0.0000 -0.0186 -0.2646 0.3120 0.0000 0.0000 0.0232 0.6996 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4391 0.3867 21. (0.00005) RY ( 3) C 1 s( 0.00%)p 1.00( 89.84%)d 0.11( 10.16%) 22. (0.00000) RY ( 4) C 1 s( 74.09%)p 0.19( 14.39%)d 0.16( 11.52%) 23. (0.00000) RY ( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 10.32%)d 8.69( 89.68%) 25. (0.00000) RY ( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 27. (0.00000) RY ( 9) C 1 s( 46.31%)p 0.03( 1.36%)d 1.13( 52.33%) 28. (0.00000) RY (10) C 1 s( 21.09%)p 0.18( 3.78%)d 3.56( 75.13%) 29. (0.00305) RY ( 1) C 2 s( 39.90%)p 0.76( 30.37%)d 0.75( 29.73%) 0.0000 0.0038 0.6316 -0.0056 0.0087 0.4884 -0.0112 -0.2550 0.0000 0.0000 0.4737 0.0000 0.0000 -0.2697 0.0107 30. (0.00019) RY ( 2) C 2 s( 18.48%)p 3.30( 60.90%)d 1.12( 20.62%) 0.0000 -0.0122 -0.2906 0.3165 0.0267 0.3173 -0.0022 -0.7125 0.0000 0.0000 -0.2189 0.0000 0.0000 0.1912 0.3489 31. (0.00011) RY ( 3) C 2 s( 7.42%)p11.46( 85.07%)d 1.01( 7.51%) 0.0000 0.0092 0.2086 -0.1750 0.0029 -0.7072 0.0382 -0.5909 0.0000 0.0000 0.1935 0.0000 0.0000 0.1019 -0.1651 32. (0.00000) RY ( 4) C 2 s( 22.94%)p 0.12( 2.86%)d 3.23( 74.20%) 33. (0.00000) RY ( 5) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY ( 6) C 2 s( 41.33%)p 0.01( 0.26%)d 1.41( 58.41%) 35. (0.00000) RY ( 7) C 2 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 36. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 37. (0.00000) RY ( 9) C 2 s( 0.02%)p99.99( 3.90%)d99.99( 96.09%) 38. (0.00000) RY (10) C 2 s( 70.07%)p 0.24( 16.78%)d 0.19( 13.15%) 39. (0.00305) RY ( 1) C 3 s( 39.90%)p 0.76( 30.37%)d 0.75( 29.73%) 0.0000 0.0038 0.6316 -0.0056 -0.0087 -0.4884 -0.0112 -0.2550 0.0000 0.0000 -0.4737 0.0000 0.0000 -0.2697 0.0107 40. (0.00019) RY ( 2) C 3 s( 18.48%)p 3.30( 60.90%)d 1.12( 20.62%) 0.0000 -0.0122 -0.2906 0.3165 -0.0267 -0.3173 -0.0022 -0.7125 0.0000 0.0000 0.2189 0.0000 0.0000 0.1912 0.3489 41. (0.00011) RY ( 3) C 3 s( 7.42%)p11.46( 85.07%)d 1.01( 7.51%) 0.0000 0.0092 0.2086 -0.1750 -0.0029 0.7072 0.0382 -0.5909 0.0000 0.0000 -0.1935 0.0000 0.0000 0.1019 -0.1651 42. (0.00000) RY ( 4) C 3 s( 22.94%)p 0.12( 2.86%)d 3.23( 74.20%) 43. (0.00000) RY ( 5) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 44. (0.00000) RY ( 6) C 3 s( 41.33%)p 0.01( 0.26%)d 1.41( 58.41%) 45. (0.00000) RY ( 7) C 3 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 46. (0.00000) RY ( 8) C 3 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 47. (0.00000) RY ( 9) C 3 s( 0.02%)p99.99( 3.90%)d99.99( 96.09%) 48. (0.00000) RY (10) C 3 s( 70.07%)p 0.24( 16.78%)d 0.19( 13.15%) 49. (0.00021) RY ( 1) H 4 s(100.00%) -0.0026 1.0000 50. (0.00021) RY ( 1) H 5 s(100.00%) -0.0026 1.0000 51. (0.00012) RY ( 1) H 6 s(100.00%) -0.0021 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. BD ( 1) C 1- C 2 90.0 300.0 90.0 321.7 21.7 90.0 98.1 21.9 5. BD ( 1) C 1- C 3 90.0 240.0 90.0 218.3 21.7 90.0 81.9 21.9 7. BD ( 1) C 2- C 3 90.0 180.0 90.0 201.8 21.8 90.0 338.2 21.8 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. BD ( 1) C 1- C 2 12. BD*( 1) C 1- C 3 5.11 1.06 0.066 4. BD ( 1) C 1- C 2 13. BD*( 1) C 1- H 6 0.89 1.04 0.027 4. BD ( 1) C 1- C 2 14. BD*( 1) C 2- C 3 5.49 1.06 0.068 4. BD ( 1) C 1- C 2 15. BD*( 1) C 2- H 5 0.68 1.05 0.024 4. BD ( 1) C 1- C 2 16. BD*( 1) C 3- H 4 18.15 1.05 0.123 4. BD ( 1) C 1- C 2 39. RY ( 1) C 3 1.44 2.07 0.049 5. BD ( 1) C 1- C 3 11. BD*( 1) C 1- C 2 5.11 1.06 0.066 5. BD ( 1) C 1- C 3 13. BD*( 1) C 1- H 6 0.89 1.04 0.027 5. BD ( 1) C 1- C 3 14. BD*( 1) C 2- C 3 5.49 1.06 0.068 5. BD ( 1) C 1- C 3 15. BD*( 1) C 2- H 5 18.15 1.05 0.123 5. BD ( 1) C 1- C 3 16. BD*( 1) C 3- H 4 0.68 1.05 0.024 5. BD ( 1) C 1- C 3 29. RY ( 1) C 2 1.44 2.07 0.049 7. BD ( 1) C 2- C 3 11. BD*( 1) C 1- C 2 5.45 1.06 0.068 7. BD ( 1) C 2- C 3 12. BD*( 1) C 1- C 3 5.45 1.06 0.068 7. BD ( 1) C 2- C 3 13. BD*( 1) C 1- H 6 18.36 1.04 0.123 7. BD ( 1) C 2- C 3 15. BD*( 1) C 2- H 5 0.82 1.05 0.026 7. BD ( 1) C 2- C 3 16. BD*( 1) C 3- H 4 0.82 1.05 0.026 7. BD ( 1) C 2- C 3 19. RY ( 1) C 1 1.32 2.04 0.046 7. BD ( 1) C 2- C 3 51. RY ( 1) H 6 0.51 1.15 0.022 8. BD ( 1) C 2- H 5 19. RY ( 1) C 1 0.57 2.01 0.030 9. BD ( 1) C 3- H 4 19. RY ( 1) C 1 0.57 2.01 0.030 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H3) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.53101 2. CR ( 1) C 2 2.00000 -10.53101 3. CR ( 1) C 3 2.00000 -10.53101 4. BD ( 1) C 1- C 2 1.96255 -0.84008 16(v),14(g),12(g),39(v) 13(g),15(g) 5. BD ( 1) C 1- C 3 1.96255 -0.84008 15(v),14(g),11(g),29(v) 13(g),16(g) 6. BD ( 1) C 1- H 6 1.99811 -0.81139 7. BD ( 1) C 2- C 3 1.96211 -0.84006 13(v),11(g),12(g),19(v) 15(g),16(g),51(r) 8. BD ( 1) C 2- H 5 1.99790 -0.81125 19(v) 9. BD ( 1) C 3- H 4 1.99790 -0.81125 19(v) 10. 3C ( 1) C 1- C 2- C 3 2.00000 -0.66307 ------ non-Lewis ---------------------------------- 11. BD*( 1) C 1- C 2 0.01135 0.21980 12. BD*( 1) C 1- C 3 0.01135 0.21980 13. BD*( 1) C 1- H 6 0.02473 0.20162 14. BD*( 1) C 2- C 3 0.01174 0.21857 15. BD*( 1) C 2- H 5 0.02446 0.20872 16. BD*( 1) C 3- H 4 0.02446 0.20872 17. 3Cn( 1) C 1- C 2- C 3 0.00000 -0.24979 18. 3C*( 1) C 1- C 2- C 3 0.00000 -0.24966 19. RY ( 1) C 1 0.00333 1.20163 20. RY ( 2) C 1 0.00019 1.13920 21. RY ( 3) C 1 0.00005 0.47531 22. RY ( 4) C 1 0.00000 3.00671 23. RY ( 5) C 1 0.00000 0.30690 24. RY ( 6) C 1 0.00000 1.88521 25. RY ( 7) C 1 0.00000 1.52110 26. RY ( 8) C 1 0.00000 1.58489 27. RY ( 9) C 1 0.00000 1.40083 28. RY (10) C 1 0.00000 2.30096 29. RY ( 1) C 2 0.00305 1.23368 30. RY ( 2) C 2 0.00019 0.95925 31. RY ( 3) C 2 0.00011 0.51738 32. RY ( 4) C 2 0.00000 2.28278 33. RY ( 5) C 2 0.00000 0.30655 34. RY ( 6) C 2 0.00000 1.54082 35. RY ( 7) C 2 0.00000 1.56961 36. RY ( 8) C 2 0.00000 1.53748 37. RY ( 9) C 2 0.00000 1.99263 38. RY (10) C 2 0.00000 2.88200 39. RY ( 1) C 3 0.00305 1.23368 40. RY ( 2) C 3 0.00019 0.95925 41. RY ( 3) C 3 0.00011 0.51738 42. RY ( 4) C 3 0.00000 2.28278 43. RY ( 5) C 3 0.00000 0.30655 44. RY ( 6) C 3 0.00000 1.54082 45. RY ( 7) C 3 0.00000 1.56961 46. RY ( 8) C 3 0.00000 1.53748 47. RY ( 9) C 3 0.00000 1.99263 48. RY (10) C 3 0.00000 2.88200 49. RY ( 1) H 4 0.00021 0.30987 50. RY ( 1) H 5 0.00021 0.30987 51. RY ( 1) H 6 0.00012 0.31233 ------------------------------- Total Lewis 19.88111 ( 99.4056%) Valence non-Lewis 0.10810 ( 0.5405%) Rydberg non-Lewis 0.01079 ( 0.0540%) ------------------------------- Total unit 1 20.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND S 1 2 S 1 3 S 1 6 S 2 3 S 2 5 S 3 4 END 3C S 1 2 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 966214 words of 99980070 available 12 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 12 bonding pattern(s); 3 were retained Delocalization list threshold set to 3.46 kcal/mol for reference 1 Delocalization list threshold set to 3.46 kcal/mol for reference 2 Delocalization list threshold set to 3.46 kcal/mol for reference 3 Reference 1: rho*=0.78539, f(w)=0.96073 converged after 11 iterations Reference 2: rho*=0.78564, f(w)=0.96073 converged after 13 iterations Reference 3: rho*=0.78564, f(w)=0.96073 converged after 13 iterations Multi-ref( 3): D(W)=0.06996, F(W)=0.40405 converged after 208 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.33334 0.78539 0.13247 0.96073 0.96116 0.96116 2 0.33333 0.78564 0.13252 0.96073 0.96115 0.96115 3 0.33333 0.78564 0.13252 0.96073 0.96115 0.96115 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. C 0 1 1 0 0 1 2. C 1 0 2 0 1 0 3. C 1 2 0 1 0 0 4. H 0 0 1 0 0 0 5. H 0 1 0 0 0 0 6. H 1 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 31.49 2* 31.47 C 1- C 2, ( C 2- C 3) 3* 31.47 C 1- C 3, ( C 2- C 3) 4 0.42 C 1- C 2, C 1- C 3, ( C 1- H 6), ( C 2- C 3), ( C 2- C 3), H 6 5 0.42 ( C 1- C 2), C 1- C 3, ( C 3- H 4), H 4 6 0.42 C 1- C 2, ( C 1- C 3), ( C 2- H 5), H 5 7 0.21 C 1- C 2, ( C 1- H 6), ( C 2- C 3), H 6 8 0.21 C 1- C 3, ( C 1- H 6), ( C 2- C 3), H 6 9 0.21 C 1- C 3, C 1- C 3, ( C 1- H 6), ( C 2- C 3), ( C 2- C 3), H 6 10 0.21 C 1- C 2, C 1- C 2, ( C 1- H 6), ( C 2- C 3), ( C 2- C 3), H 6 11 0.21 ( C 1- C 2), C 2- C 3, ( C 3- H 4), H 4 12 0.21 ( C 1- C 3), C 2- C 3, ( C 2- H 5), H 5 13 0.21 ( C 1- C 2), C 1- C 3, C 1- C 3, ( C 2- C 3), ( C 3- H 4), H 4 14 0.21 C 1- C 2, ( C 2- C 3), ( C 2- H 5), H 5 15 0.21 ( C 2- H 5), H 5 16 0.21 C 1- C 3, ( C 2- C 3), ( C 3- H 4), H 4 17 0.21 ( C 3- H 4), H 4 18 0.21 C 1- C 2, C 1- C 2, ( C 1- C 3), ( C 2- C 3), ( C 2- H 5), H 5 19 0.20 ( C 1- C 2), C 1- C 3, ( C 2- C 3), C 2 20 0.20 C 1- C 2, ( C 1- C 3), ( C 2- C 3), C 3 21 0.20 ( C 1- C 2), C 1- C 3, C 1- C 3, ( C 2- C 3), ( C 2- C 3), C 2 22 0.20 C 1- C 2, ( C 2- C 3), ( C 2- C 3), C 3 23 0.20 C 1- C 3, ( C 2- C 3), ( C 2- C 3), C 2 24 0.20 C 1- C 2, C 1- C 2, ( C 1- C 3), ( C 2- C 3), ( C 2- C 3), C 3 25 0.20 ( C 1- C 2), ( C 1- C 3), C 2- C 3, C 1 26 0.20 ( C 1- C 2), C 1 27 0.20 ( C 1- C 3), C 1 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. C t 0.0059 1.3275 1.3275 0.0000 0.0000 0.9873 c --- 1.2103 1.2103 0.0000 0.0000 0.6514 i --- 0.1172 0.1172 0.0000 0.0000 0.3359 2. C t 1.3275 0.0060 1.3271 0.0000 0.9875 0.0000 c 1.2103 --- 1.2102 0.0000 0.6541 0.0000 i 0.1172 --- 0.1169 0.0000 0.3334 0.0000 3. C t 1.3275 1.3271 0.0060 0.9875 0.0000 0.0000 c 1.2103 1.2102 --- 0.6541 0.0000 0.0000 i 0.1172 0.1169 --- 0.3334 0.0000 0.0000 4. H t 0.0000 0.0000 0.9875 0.0125 0.0000 0.0000 c 0.0000 0.0000 0.6541 --- 0.0000 0.0000 i 0.0000 0.0000 0.3334 --- 0.0000 0.0000 5. H t 0.0000 0.9875 0.0000 0.0000 0.0125 0.0000 c 0.0000 0.6541 0.0000 0.0000 --- 0.0000 i 0.0000 0.3334 0.0000 0.0000 --- 0.0000 6. H t 0.9873 0.0000 0.0000 0.0000 0.0000 0.0127 c 0.6514 0.0000 0.0000 0.0000 0.0000 --- i 0.3359 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.6423 3.0720 0.5703 2. C 3.6421 3.0746 0.5674 3. C 3.6421 3.0746 0.5674 4. H 0.9875 0.6541 0.3334 5. H 0.9875 0.6541 0.3334 6. H 0.9873 0.6514 0.3359 $NRTSTR STR ! Wgt = 31.49% BOND S 1 2 S 1 3 S 1 6 D 2 3 S 2 5 S 3 4 END END STR ! Wgt = 31.47% BOND D 1 2 S 1 3 S 1 6 S 2 3 S 2 5 S 3 4 END END STR ! Wgt = 31.47% BOND S 1 2 D 1 3 S 1 6 S 2 3 S 2 5 S 3 4 END END $END Maximum scratch memory used by NBO was 1112835 words Maximum scratch memory used by G09NBO was 21614 words Read Unf file /scratch/webmo-13362/124575/Gau-25743.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C3H3(+1) cyclopropenyl cation D3h NAtoms= 6 NBasis= 51 NBsUse= 51 ICharg= 1 Multip= 1 NE= 20 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= 6 LenBuf= 4000 N= 6 0 0 0 0 Recovered energy= -115.733846199 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-4\SP\RB3LYP\6-31G(d)\C3H3(1+)\BESSELMAN\24-May-2017 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C3H3(+1) cyclopropenyl cation D3h\\1,1\C\C,1,1.36632821\C,1,1.366328 21,2,59.99998985\H,3,1.084260256,1,149.9999871,2,180.,0\H,2,1.08426025 6,1,149.9999871,3,180.,0\H,1,1.08426,2,150.0000051,3,180.,0\\Version=E M64L-G09RevD.01\State=1-A1'\HF=-115.7338462\RMSD=7.890e-09\Dipole=0.,0 .,0.\Quadrupole=1.4381576,-2.8763151,1.4381576,0.,0.,0.\PG=D03H [3C2(. C1H1)]\\@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 24 08:56:27 2017.