Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200928/Gau-11035.inp" -scrdir="/scratch/webmo-13362/200928/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11036. 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. 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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 22-Jan-2018 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=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=2/1,7; 99/5=1,9=1/99; ------------ Cyclopropane ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 H 2 B5 1 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.50884 B2 1.50884 B3 1.08671 B4 1.08671 B5 1.08671 B6 1.08671 B7 1.08671 B8 1.08671 A1 60.00004 A2 118.17545 A3 118.17545 A4 118.17545 A5 118.17545 A6 118.17547 A7 118.17547 D1 108.01426 D2 -108.01426 D3 108.01426 D4 -108.01426 D5 108.01432 D6 -108.01432 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 1.508837 3 6 0 1.306692 0.000000 0.754418 4 1 0 1.899184 -0.910979 0.754418 5 1 0 1.899184 0.910979 0.754418 6 1 0 -0.296246 0.910979 2.021950 7 1 0 -0.296246 -0.910979 2.021950 8 1 0 -0.296247 -0.910979 -0.513114 9 1 0 -0.296247 0.910979 -0.513114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508837 0.000000 3 C 1.508837 1.508838 0.000000 4 H 2.237393 2.237394 1.086706 0.000000 5 H 2.237393 2.237394 1.086706 1.821958 0.000000 6 H 2.237393 1.086706 2.237394 3.121871 2.535064 7 H 2.237393 1.086706 2.237394 2.535064 3.121871 8 H 1.086706 2.237394 2.237394 2.535064 3.121871 9 H 1.086706 2.237394 2.237394 3.121871 2.535064 6 7 8 9 6 H 0.000000 7 H 1.821958 0.000000 8 H 3.121871 2.535064 0.000000 9 H 2.535064 3.121871 1.821958 0.000000 Stoichiometry C3H6 Framework group D3H[3C2(C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.871127 0.000000 2 6 0 0.754418 -0.435564 0.000000 3 6 0 -0.754418 -0.435564 0.000000 4 1 0 -1.267532 -0.731810 0.910979 5 1 0 -1.267532 -0.731810 -0.910979 6 1 0 1.267532 -0.731810 -0.910979 7 1 0 1.267532 -0.731810 0.910979 8 1 0 0.000000 1.463620 0.910979 9 1 0 0.000000 1.463620 -0.910979 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0908983 20.0908983 12.5489135 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 **** 7 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 **** 8 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 **** 9 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 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.5779227276 Hartrees. NAtoms= 9 NActive= 9 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= 57 RedAO= T EigKep= 7.60D-03 NBF= 23 7 16 11 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 16 11 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') (A2") (A1') (E") (E") (E') (E') Virtual (A2') (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (A2") (E') (E') (E') (E') (A1') (A2') (E") (E") (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (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=2278561. 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) = -117.895205121 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') Virtual (A1') (A2") (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (E') (E') (E') (E') (A1') (A2') (E") (E") (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (A1") (A1') (E') (E') (E') (E') (E") (E") (A2') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.18190 -10.18153 -10.18153 -0.84160 -0.59181 Alpha occ. eigenvalues -- -0.59181 -0.48707 -0.46069 -0.35905 -0.35905 Alpha occ. eigenvalues -- -0.28765 -0.28765 Alpha virt. eigenvalues -- 0.10560 0.10987 0.15609 0.15614 0.15614 Alpha virt. eigenvalues -- 0.23207 0.23207 0.26240 0.26240 0.47861 Alpha virt. eigenvalues -- 0.54699 0.56436 0.56436 0.63461 0.63461 Alpha virt. eigenvalues -- 0.69757 0.70300 0.79264 0.79264 0.86579 Alpha virt. eigenvalues -- 0.92579 0.92579 0.94402 0.94402 0.96298 Alpha virt. eigenvalues -- 1.27730 1.27730 1.56049 1.81697 1.81697 Alpha virt. eigenvalues -- 1.88021 1.88021 1.89190 2.01285 2.10629 Alpha virt. eigenvalues -- 2.28607 2.28607 2.49298 2.49298 2.50887 Alpha virt. eigenvalues -- 2.50887 2.78126 4.09578 4.39141 4.39141 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (E')--O Eigenvalues -- -10.18190 -10.18153 -10.18153 -0.84160 -0.59181 1 1 C 1S 0.57313 0.81080 0.00000 -0.12557 -0.15003 2 2S 0.02846 0.04064 0.00000 0.24376 0.30123 3 2PX 0.00000 0.00000 -0.00014 0.00000 0.00000 4 2PY -0.00018 -0.00073 0.00000 -0.12079 0.13525 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00502 -0.01681 0.00000 0.15919 0.30736 7 3PX 0.00000 0.00000 0.00189 0.00000 0.00000 8 3PY -0.00007 0.00286 0.00000 -0.01395 0.03827 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00559 -0.00738 0.00000 -0.01118 -0.01468 11 4YY -0.00570 -0.00688 0.00000 0.01291 -0.00611 12 4ZZ -0.00527 -0.00731 0.00000 -0.00431 0.01320 13 4XY 0.00000 0.00000 0.00024 0.00000 0.00000 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 0.57313 -0.40540 0.70217 -0.12557 0.07502 17 2S 0.02846 -0.02032 0.03520 0.24376 -0.15061 18 2PX -0.00016 0.00025 -0.00058 -0.10461 -0.00827 19 2PY 0.00009 -0.00029 0.00025 0.06040 0.12093 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00502 0.00840 -0.01456 0.15919 -0.15368 22 3PX -0.00006 -0.00042 0.00262 -0.01208 -0.00174 23 3PY 0.00003 0.00213 -0.00042 0.00697 0.03526 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00567 0.00365 -0.00597 0.00689 -0.00581 26 4YY -0.00562 0.00347 -0.00637 -0.00516 0.01620 27 4ZZ -0.00527 0.00365 -0.00633 -0.00431 -0.00660 28 4XY 0.00006 0.00023 -0.00016 -0.01205 -0.00448 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 0.57313 -0.40540 -0.70217 -0.12557 0.07502 32 2S 0.02846 -0.02032 -0.03520 0.24376 -0.15061 33 2PX 0.00016 -0.00025 -0.00058 0.10461 0.00827 34 2PY 0.00009 -0.00029 -0.00025 0.06040 0.12093 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00502 0.00840 0.01456 0.15919 -0.15368 37 3PX 0.00006 0.00042 0.00262 0.01208 0.00174 38 3PY 0.00003 0.00213 0.00042 0.00697 0.03526 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00567 0.00365 0.00597 0.00689 -0.00581 41 4YY -0.00562 0.00347 0.00637 -0.00516 0.01620 42 4ZZ -0.00527 0.00365 0.00633 -0.00431 -0.00660 43 4XY -0.00006 -0.00023 -0.00016 0.01205 0.00448 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 -0.00027 -0.00001 -0.00002 0.05111 -0.07740 47 2S 0.00132 -0.00099 -0.00171 0.00585 -0.03433 48 5 H 1S -0.00027 -0.00001 -0.00002 0.05111 -0.07740 49 2S 0.00132 -0.00099 -0.00171 0.00585 -0.03433 50 6 H 1S -0.00027 -0.00001 0.00002 0.05111 -0.07740 51 2S 0.00132 -0.00099 0.00171 0.00585 -0.03433 52 7 H 1S -0.00027 -0.00001 0.00002 0.05111 -0.07740 53 2S 0.00132 -0.00099 0.00171 0.00585 -0.03433 54 8 H 1S -0.00027 0.00002 0.00000 0.05111 0.15479 55 2S 0.00132 0.00197 0.00000 0.00585 0.06865 56 9 H 1S -0.00027 0.00002 0.00000 0.05111 0.15479 57 2S 0.00132 0.00197 0.00000 0.00585 0.06865 6 7 8 9 10 (E')--O (A2")--O (A1')--O (E")--O (E")--O Eigenvalues -- -0.59181 -0.48707 -0.46069 -0.35905 -0.35905 1 1 C 1S 0.00000 0.00000 -0.01273 0.00000 0.00000 2 2S 0.00000 0.00000 0.00906 0.00000 0.00000 3 2PX 0.11616 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.31127 0.00000 0.00000 5 2PZ 0.00000 0.26745 0.00000 0.00000 0.36760 6 3S 0.00000 0.00000 0.04414 0.00000 0.00000 7 3PX 0.03426 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.09486 0.00000 0.00000 9 3PZ 0.00000 0.10870 0.00000 0.00000 0.16899 10 4XX 0.00000 0.00000 0.00344 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.01292 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.01612 0.00000 0.00000 13 4XY -0.01529 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01001 0.00000 15 4YZ 0.00000 -0.00109 0.00000 0.00000 0.02669 16 2 C 1S -0.12993 0.00000 -0.01273 0.00000 0.00000 17 2S 0.26087 0.00000 0.00906 0.00000 0.00000 18 2PX 0.13048 0.00000 0.26957 0.00000 0.00000 19 2PY -0.00827 0.00000 -0.15563 0.00000 0.00000 20 2PZ 0.00000 0.26745 0.00000 0.31835 -0.18380 21 3S 0.26618 0.00000 0.04414 0.00000 0.00000 22 3PX 0.03727 0.00000 0.08215 0.00000 0.00000 23 3PY -0.00174 0.00000 -0.04743 0.00000 0.00000 24 3PZ 0.00000 0.10870 0.00000 0.14635 -0.08449 25 4XX -0.01288 0.00000 -0.00883 0.00000 0.00000 26 4YY -0.00512 0.00000 -0.00065 0.00000 0.00000 27 4ZZ 0.01143 0.00000 0.01612 0.00000 0.00000 28 4XY -0.00754 0.00000 0.00818 0.00000 0.00000 29 4XZ 0.00000 -0.00094 0.00000 0.02252 -0.00722 30 4YZ 0.00000 0.00054 0.00000 -0.00722 0.01418 31 3 C 1S 0.12993 0.00000 -0.01273 0.00000 0.00000 32 2S -0.26087 0.00000 0.00906 0.00000 0.00000 33 2PX 0.13048 0.00000 -0.26957 0.00000 0.00000 34 2PY 0.00827 0.00000 -0.15563 0.00000 0.00000 35 2PZ 0.00000 0.26745 0.00000 -0.31835 -0.18380 36 3S -0.26618 0.00000 0.04414 0.00000 0.00000 37 3PX 0.03727 0.00000 -0.08215 0.00000 0.00000 38 3PY 0.00174 0.00000 -0.04743 0.00000 0.00000 39 3PZ 0.00000 0.10870 0.00000 -0.14635 -0.08449 40 4XX 0.01288 0.00000 -0.00883 0.00000 0.00000 41 4YY 0.00512 0.00000 -0.00065 0.00000 0.00000 42 4ZZ -0.01143 0.00000 0.01612 0.00000 0.00000 43 4XY -0.00754 0.00000 -0.00818 0.00000 0.00000 44 4XZ 0.00000 0.00094 0.00000 0.02252 0.00722 45 4YZ 0.00000 0.00054 0.00000 0.00722 0.01418 46 4 H 1S -0.13405 0.11642 0.10922 -0.18816 -0.10864 47 2S -0.05946 0.07281 0.08557 -0.17092 -0.09868 48 5 H 1S -0.13405 -0.11642 0.10922 0.18816 0.10864 49 2S -0.05946 -0.07281 0.08557 0.17092 0.09868 50 6 H 1S 0.13405 -0.11642 0.10922 -0.18816 0.10864 51 2S 0.05946 -0.07281 0.08557 -0.17092 0.09868 52 7 H 1S 0.13405 0.11642 0.10922 0.18816 -0.10864 53 2S 0.05946 0.07281 0.08557 0.17092 -0.09868 54 8 H 1S 0.00000 0.11642 0.10922 0.00000 0.21727 55 2S 0.00000 0.07281 0.08557 0.00000 0.19736 56 9 H 1S 0.00000 -0.11642 0.10922 0.00000 -0.21727 57 2S 0.00000 -0.07281 0.08557 0.00000 -0.19736 11 12 13 14 15 (E')--O (E')--O (A1')--V (A2")--V (A2')--V Eigenvalues -- -0.28765 -0.28765 0.10560 0.10987 0.15609 1 1 C 1S -0.01511 0.00000 -0.06443 0.00000 0.00000 2 2S 0.02975 0.00000 0.10748 0.00000 0.00000 3 2PX 0.00000 0.43837 0.00000 0.00000 0.37024 4 2PY -0.23402 0.00000 0.13274 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.22386 0.00000 6 3S 0.09261 0.00000 1.08671 0.00000 0.00000 7 3PX 0.00000 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0.06913 49 2S -0.00156 0.01948 0.01212 0.00404 0.04101 50 6 H 1S 0.00000 -0.00008 -0.00029 -0.00003 -0.00008 51 2S 0.00006 -0.00123 -0.00398 -0.00044 -0.00132 52 7 H 1S 0.00000 -0.00008 -0.00029 -0.00003 -0.00008 53 2S 0.00006 -0.00123 -0.00398 -0.00044 -0.00132 54 8 H 1S 0.00000 -0.00008 0.00002 -0.00034 -0.00008 55 2S 0.00006 -0.00123 0.00024 -0.00466 -0.00132 56 9 H 1S 0.00000 -0.00008 0.00002 -0.00034 -0.00008 57 2S 0.00006 -0.00123 0.00024 -0.00466 -0.00132 36 37 38 39 40 36 3S 0.26129 37 3PX 0.00000 0.08050 38 3PY 0.00000 0.00000 0.11629 39 3PZ 0.00000 0.00000 0.00000 0.08074 40 4XX -0.00221 0.00000 0.00000 0.00000 0.00121 41 4YY -0.00439 0.00000 0.00000 0.00000 -0.00012 42 4ZZ 0.00411 0.00000 0.00000 0.00000 -0.00013 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 0.03980 0.01175 0.00392 0.04265 -0.00071 47 2S 0.02491 0.01108 0.00369 0.04027 -0.00091 48 5 H 1S 0.03980 0.01175 0.00392 0.04265 -0.00071 49 2S 0.02491 0.01108 0.00369 0.04027 -0.00091 50 6 H 1S -0.00081 -0.00229 -0.00054 -0.00077 0.00001 51 2S -0.00081 -0.00639 -0.00154 -0.00277 -0.00017 52 7 H 1S -0.00081 -0.00229 -0.00054 -0.00077 0.00001 53 2S -0.00081 -0.00639 -0.00154 -0.00277 -0.00017 54 8 H 1S -0.00081 0.00075 -0.00358 -0.00077 0.00000 55 2S -0.00081 0.00219 -0.01012 -0.00277 -0.00001 56 9 H 1S -0.00081 0.00075 -0.00358 -0.00077 0.00000 57 2S -0.00081 0.00219 -0.01012 -0.00277 -0.00001 41 42 43 44 45 41 4YY 0.00146 42 4ZZ -0.00013 0.00129 43 4XY 0.00000 0.00000 0.00106 44 4XZ 0.00000 0.00000 0.00000 0.00112 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00051 46 4 H 1S -0.00094 0.00321 0.00022 0.00229 0.00076 47 2S -0.00142 0.00259 0.00003 0.00050 0.00017 48 5 H 1S -0.00094 0.00321 0.00022 0.00229 0.00076 49 2S -0.00142 0.00259 0.00003 0.00050 0.00017 50 6 H 1S 0.00000 0.00000 0.00001 0.00004 0.00000 51 2S 0.00014 0.00006 0.00002 0.00022 0.00000 52 7 H 1S 0.00000 0.00000 0.00001 0.00004 0.00000 53 2S 0.00014 0.00006 0.00002 0.00022 0.00000 54 8 H 1S 0.00002 0.00000 -0.00001 0.00001 0.00003 55 2S 0.00009 0.00006 -0.00009 0.00004 0.00019 56 9 H 1S 0.00002 0.00000 -0.00001 0.00001 0.00003 57 2S 0.00009 0.00006 -0.00009 0.00004 0.00019 46 47 48 49 50 46 4 H 1S 0.21320 47 2S 0.10420 0.12805 48 5 H 1S -0.00046 -0.00655 0.21320 49 2S -0.00655 -0.01882 0.10420 0.12805 50 6 H 1S 0.00000 0.00019 -0.00001 -0.00081 0.21320 51 2S 0.00019 0.00185 -0.00081 -0.00409 0.10420 52 7 H 1S -0.00001 -0.00081 0.00000 0.00019 -0.00046 53 2S -0.00081 -0.00409 0.00019 0.00185 -0.00655 54 8 H 1S -0.00001 -0.00081 0.00000 0.00019 0.00000 55 2S -0.00081 -0.00409 0.00019 0.00185 0.00019 56 9 H 1S 0.00000 0.00019 -0.00001 -0.00081 -0.00001 57 2S 0.00019 0.00185 -0.00081 -0.00409 -0.00081 51 52 53 54 55 51 2S 0.12805 52 7 H 1S -0.00655 0.21320 53 2S -0.01882 0.10420 0.12805 54 8 H 1S 0.00019 -0.00001 -0.00081 0.21320 55 2S 0.00185 -0.00081 -0.00409 0.10420 0.12805 56 9 H 1S -0.00081 0.00000 0.00019 -0.00046 -0.00655 57 2S -0.00409 0.00019 0.00185 -0.00655 -0.01882 56 57 56 9 H 1S 0.21320 57 2S 0.10420 0.12805 Gross orbital populations: 1 1 1 C 1S 1.99173 2 2S 0.67961 3 2PX 0.70578 4 2PY 0.67871 5 2PZ 0.73427 6 3S 0.58543 7 3PX 0.36620 8 3PY 0.19978 9 3PZ 0.33143 10 4XX -0.01845 11 4YY 0.00897 12 4ZZ 0.01281 13 4XY 0.00958 14 4XZ 0.00165 15 4YZ 0.01251 16 2 C 1S 1.99173 17 2S 0.67961 18 2PX 0.68548 19 2PY 0.69901 20 2PZ 0.73427 21 3S 0.58543 22 3PX 0.24138 23 3PY 0.32460 24 3PZ 0.33143 25 4XX 0.00231 26 4YY -0.01140 27 4ZZ 0.01281 28 4XY 0.00920 29 4XZ 0.00979 30 4YZ 0.00437 31 3 C 1S 1.99173 32 2S 0.67961 33 2PX 0.68548 34 2PY 0.69901 35 2PZ 0.73427 36 3S 0.58543 37 3PX 0.24138 38 3PY 0.32460 39 3PZ 0.33143 40 4XX 0.00231 41 4YY -0.01140 42 4ZZ 0.01281 43 4XY 0.00920 44 4XZ 0.00979 45 4YZ 0.00437 46 4 H 1S 0.52915 47 2S 0.32085 48 5 H 1S 0.52915 49 2S 0.32085 50 6 H 1S 0.52915 51 2S 0.32085 52 7 H 1S 0.52915 53 2S 0.32085 54 8 H 1S 0.52915 55 2S 0.32085 56 9 H 1S 0.52915 57 2S 0.32085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.050992 0.284801 0.284801 -0.022979 -0.022979 -0.022979 2 C 0.284801 5.050992 0.284801 -0.022979 -0.022979 0.385665 3 C 0.284801 0.284801 5.050992 0.385665 0.385665 -0.022979 4 H -0.022979 -0.022979 0.385665 0.549656 -0.032384 0.002228 5 H -0.022979 -0.022979 0.385665 -0.032384 0.549656 -0.005719 6 H -0.022979 0.385665 -0.022979 0.002228 -0.005719 0.549656 7 H -0.022979 0.385665 -0.022979 -0.005719 0.002228 -0.032384 8 H 0.385665 -0.022979 -0.022979 -0.005719 0.002228 0.002228 9 H 0.385665 -0.022979 -0.022979 0.002228 -0.005719 -0.005719 7 8 9 1 C -0.022979 0.385665 0.385665 2 C 0.385665 -0.022979 -0.022979 3 C -0.022979 -0.022979 -0.022979 4 H -0.005719 -0.005719 0.002228 5 H 0.002228 0.002228 -0.005719 6 H -0.032384 0.002228 -0.005719 7 H 0.549656 -0.005719 0.002228 8 H -0.005719 0.549656 -0.032384 9 H 0.002228 -0.032384 0.549656 Mulliken charges: 1 1 C -0.300006 2 C -0.300006 3 C -0.300006 4 H 0.150003 5 H 0.150003 6 H 0.150003 7 H 0.150003 8 H 0.150003 9 H 0.150003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 Electronic spatial extent (au): = 156.2087 Charge= 0.0000 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= -20.3225 YY= -20.3225 ZZ= -18.1989 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7079 YY= -0.7079 ZZ= 1.4157 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.2077 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.2077 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -85.4497 YYYY= -85.4497 ZZZZ= -38.7480 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.4832 XXZZ= -18.7362 YYZZ= -18.7362 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.557792272763D+01 E-N=-4.232173121916D+02 KE= 1.166675976699D+02 Symmetry A1 KE= 7.378865911745D+01 Symmetry A2 KE= 2.102178314501D+00 Symmetry B1 KE= 3.690453047851D+01 Symmetry B2 KE= 3.872229759393D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -10.181899 15.877417 2 (E')--O -10.181526 15.885553 3 (E')--O -10.181526 15.885553 4 (A1')--O -0.841601 1.449408 5 (E')--O -0.591808 1.313658 6 (E')--O -0.591808 1.313658 7 (A2")--O -0.487072 0.885026 8 (A1')--O -0.460687 1.115240 9 (E")--O -0.359052 1.051089 10 (E")--O -0.359052 1.051089 11 (E')--O -0.287649 1.253054 12 (E')--O -0.287649 1.253054 13 (A1')--V 0.105601 0.847655 14 (A2")--V 0.109870 0.845254 15 (A2')--V 0.156089 1.447495 16 (E')--V 0.156139 1.220984 17 (E')--V 0.156139 1.220984 18 (E")--V 0.232069 0.972096 19 (E")--V 0.232069 0.972096 20 (E')--V 0.262397 1.234285 21 (E')--V 0.262397 1.234285 22 (A1')--V 0.478613 1.439627 23 (A2")--V 0.546991 1.602695 24 (E')--V 0.564363 1.688414 25 (E')--V 0.564363 1.688414 26 (E')--V 0.634611 2.853440 27 (E')--V 0.634611 2.853440 28 (A1')--V 0.697569 1.745182 29 (A2')--V 0.702996 2.354148 30 (E")--V 0.792638 2.195674 31 (E")--V 0.792638 2.195674 32 (A2")--V 0.865788 2.505064 33 (E")--V 0.925788 2.438695 34 (E")--V 0.925788 2.438695 35 (E')--V 0.944023 2.724724 36 (E')--V 0.944023 2.724724 37 (A1')--V 0.962984 2.442042 38 (E')--V 1.277302 2.181382 39 (E')--V 1.277302 2.181382 40 (A1')--V 1.560489 2.767177 41 (E")--V 1.816974 2.930718 42 (E")--V 1.816974 2.930718 43 (E')--V 1.880205 3.256020 44 (E')--V 1.880205 3.256020 45 (A2")--V 1.891899 3.320283 46 (A1")--V 2.012851 3.191880 47 (A1')--V 2.106290 3.543867 48 (E')--V 2.286075 3.548104 49 (E')--V 2.286075 3.548104 50 (E')--V 2.492984 4.199365 51 (E')--V 2.492984 4.199365 52 (E")--V 2.508869 3.910498 53 (E")--V 2.508869 3.910498 54 (A2')--V 2.781257 4.212432 55 (A1')--V 4.095781 10.219044 56 (E')--V 4.391412 10.223519 57 (E')--V 4.391412 10.223519 Total kinetic energy from orbitals= 1.166675976699D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: Cyclopropane Storage needed: 10059 in NPA, 13263 in NBO ( 33553937 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99933 -10.05302 2 C 1 S Val( 2S) 1.03285 -0.22652 3 C 1 S Ryd( 3S) 0.00109 1.13626 4 C 1 S Ryd( 4S) 0.00001 4.25046 5 C 1 px Val( 2p) 1.13099 -0.08055 6 C 1 px Ryd( 3p) 0.00023 0.58178 7 C 1 py Val( 2p) 1.04225 -0.05359 8 C 1 py Ryd( 3p) 0.00320 0.53846 9 C 1 pz Val( 2p) 1.24987 -0.05816 10 C 1 pz Ryd( 3p) 0.00268 0.79212 11 C 1 dxy Ryd( 3d) 0.00095 2.24789 12 C 1 dxz Ryd( 3d) 0.00014 1.85296 13 C 1 dyz Ryd( 3d) 0.00088 2.22600 14 C 1 dx2y2 Ryd( 3d) 0.00101 2.05525 15 C 1 dz2 Ryd( 3d) 0.00088 2.19988 16 C 2 S Cor( 1S) 1.99933 -10.05302 17 C 2 S Val( 2S) 1.03285 -0.22652 18 C 2 S Ryd( 3S) 0.00109 1.13626 19 C 2 S Ryd( 4S) 0.00001 4.25046 20 C 2 px Val( 2p) 1.06443 -0.06033 21 C 2 px Ryd( 3p) 0.00246 0.54929 22 C 2 py Val( 2p) 1.10880 -0.07381 23 C 2 py Ryd( 3p) 0.00097 0.57095 24 C 2 pz Val( 2p) 1.24987 -0.05816 25 C 2 pz Ryd( 3p) 0.00268 0.79212 26 C 2 dxy Ryd( 3d) 0.00099 2.10341 27 C 2 dxz Ryd( 3d) 0.00070 2.13274 28 C 2 dyz Ryd( 3d) 0.00033 1.94622 29 C 2 dx2y2 Ryd( 3d) 0.00096 2.19973 30 C 2 dz2 Ryd( 3d) 0.00088 2.19988 31 C 3 S Cor( 1S) 1.99933 -10.05302 32 C 3 S Val( 2S) 1.03285 -0.22652 33 C 3 S Ryd( 3S) 0.00109 1.13626 34 C 3 S Ryd( 4S) 0.00001 4.25046 35 C 3 px Val( 2p) 1.06443 -0.06033 36 C 3 px Ryd( 3p) 0.00246 0.54929 37 C 3 py Val( 2p) 1.10880 -0.07381 38 C 3 py Ryd( 3p) 0.00097 0.57095 39 C 3 pz Val( 2p) 1.24987 -0.05816 40 C 3 pz Ryd( 3p) 0.00268 0.79212 41 C 3 dxy Ryd( 3d) 0.00099 2.10341 42 C 3 dxz Ryd( 3d) 0.00070 2.13274 43 C 3 dyz Ryd( 3d) 0.00033 1.94622 44 C 3 dx2y2 Ryd( 3d) 0.00096 2.19973 45 C 3 dz2 Ryd( 3d) 0.00088 2.19988 46 H 4 S Val( 1S) 0.76612 0.10750 47 H 4 S Ryd( 2S) 0.00070 0.62047 48 H 5 S Val( 1S) 0.76612 0.10750 49 H 5 S Ryd( 2S) 0.00070 0.62047 50 H 6 S Val( 1S) 0.76612 0.10750 51 H 6 S Ryd( 2S) 0.00070 0.62047 52 H 7 S Val( 1S) 0.76612 0.10750 53 H 7 S Ryd( 2S) 0.00070 0.62047 54 H 8 S Val( 1S) 0.76612 0.10750 55 H 8 S Ryd( 2S) 0.00070 0.62047 56 H 9 S Val( 1S) 0.76612 0.10750 57 H 9 S Ryd( 2S) 0.00070 0.62047 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.46635 1.99933 4.45595 0.01107 6.46635 C 2 -0.46635 1.99933 4.45595 0.01107 6.46635 C 3 -0.46635 1.99933 4.45595 0.01107 6.46635 H 4 0.23318 0.00000 0.76612 0.00070 0.76682 H 5 0.23318 0.00000 0.76612 0.00070 0.76682 H 6 0.23318 0.00000 0.76612 0.00070 0.76682 H 7 0.23318 0.00000 0.76612 0.00070 0.76682 H 8 0.23318 0.00000 0.76612 0.00070 0.76682 H 9 0.23318 0.00000 0.76612 0.00070 0.76682 ======================================================================= * Total * 0.00000 5.99800 17.96456 0.03744 24.00000 Natural Population -------------------------------------------------------- Core 5.99800 ( 99.9667% of 6) Valence 17.96456 ( 99.8031% of 18) Natural Minimal Basis 23.96256 ( 99.8440% of 24) Natural Rydberg Basis 0.03744 ( 0.1560% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.03)2p( 3.42)3p( 0.01) C 2 [core]2S( 1.03)2p( 3.42)3p( 0.01) C 3 [core]2S( 1.03)2p( 3.42)3p( 0.01) H 4 1S( 0.77) H 5 1S( 0.77) H 6 1S( 0.77) H 7 1S( 0.77) H 8 1S( 0.77) H 9 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 23.84011 0.15989 3 9 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99801 ( 99.967% of 6) Valence Lewis 17.84211 ( 99.123% of 18) ================== ============================ Total Lewis 23.84011 ( 99.334% of 24) ----------------------------------------------------- Valence non-Lewis 0.13526 ( 0.564% of 24) Rydberg non-Lewis 0.02463 ( 0.103% of 24) ================== ============================ Total non-Lewis 0.15989 ( 0.666% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96794) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 21.73%)p 3.60( 78.21%)d 0.00( 0.06%) 0.0002 0.4661 -0.0062 -0.0002 0.7068 0.0035 -0.5315 0.0032 0.0000 0.0000 -0.0200 0.0000 0.0000 -0.0089 -0.0121 ( 50.00%) 0.7071* C 2 s( 21.73%)p 3.60( 78.21%)d 0.00( 0.06%) 0.0002 0.4661 -0.0062 -0.0002 -0.1069 0.0045 0.8779 0.0014 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0129 -0.0121 2. (1.96794) BD ( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 21.73%)p 3.60( 78.21%)d 0.00( 0.06%) 0.0002 0.4661 -0.0062 -0.0002 -0.7068 -0.0035 -0.5315 0.0032 0.0000 0.0000 0.0200 0.0000 0.0000 -0.0089 -0.0121 ( 50.00%) 0.7071* C 3 s( 21.73%)p 3.60( 78.21%)d 0.00( 0.06%) 0.0002 0.4661 -0.0062 -0.0002 0.1069 -0.0045 0.8779 0.0014 0.0000 0.0000 0.0177 0.0000 0.0000 -0.0129 -0.0121 3. (1.98972) BD ( 1) C 1 - H 8 ( 61.85%) 0.7865* C 1 s( 28.24%)p 2.54( 71.71%)d 0.00( 0.05%) -0.0001 0.5314 0.0060 0.0002 0.0000 0.0000 0.4658 0.0177 0.7067 -0.0177 0.0000 0.0000 0.0148 -0.0058 0.0161 ( 38.15%) 0.6176* H 8 s(100.00%) 1.0000 0.0014 4. (1.98972) BD ( 1) C 1 - H 9 ( 61.85%) 0.7865* C 1 s( 28.24%)p 2.54( 71.71%)d 0.00( 0.05%) -0.0001 0.5314 0.0060 0.0002 0.0000 0.0000 0.4658 0.0177 -0.7067 0.0177 0.0000 0.0000 -0.0148 -0.0058 0.0161 ( 38.15%) 0.6176* H 9 s(100.00%) 1.0000 0.0014 5. (1.96794) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 21.73%)p 3.60( 78.21%)d 0.00( 0.06%) 0.0002 0.4661 -0.0062 -0.0002 -0.8137 0.0010 -0.3464 -0.0046 0.0000 0.0000 0.0023 0.0000 0.0000 0.0218 -0.0121 ( 50.00%) 0.7071* C 3 s( 21.73%)p 3.60( 78.21%)d 0.00( 0.06%) 0.0002 0.4661 -0.0062 -0.0002 0.8137 -0.0010 -0.3464 -0.0046 0.0000 0.0000 -0.0023 0.0000 0.0000 0.0218 -0.0121 6. (1.98972) BD ( 1) C 2 - H 6 ( 61.85%) 0.7865* C 2 s( 28.24%)p 2.54( 71.71%)d 0.00( 0.05%) -0.0001 0.5314 0.0060 0.0002 0.4034 0.0154 -0.2329 -0.0089 -0.7067 0.0177 -0.0050 -0.0129 0.0074 0.0029 0.0161 ( 38.15%) 0.6176* H 6 s(100.00%) 1.0000 0.0014 7. (1.98972) BD ( 1) C 2 - H 7 ( 61.85%) 0.7865* C 2 s( 28.24%)p 2.54( 71.71%)d 0.00( 0.05%) -0.0001 0.5314 0.0060 0.0002 0.4034 0.0154 -0.2329 -0.0089 0.7067 -0.0177 -0.0050 0.0129 -0.0074 0.0029 0.0161 ( 38.15%) 0.6176* H 7 s(100.00%) 1.0000 0.0014 8. (1.98972) BD ( 1) C 3 - H 4 ( 61.85%) 0.7865* C 3 s( 28.24%)p 2.54( 71.71%)d 0.00( 0.05%) 0.0001 -0.5314 -0.0060 -0.0002 0.4034 0.0154 0.2329 0.0089 -0.7067 0.0177 -0.0050 0.0129 0.0074 -0.0029 -0.0161 ( 38.15%) 0.6176* H 4 s(100.00%) -1.0000 -0.0014 9. (1.98972) BD ( 1) C 3 - H 5 ( 61.85%) 0.7865* C 3 s( 28.24%)p 2.54( 71.71%)d 0.00( 0.05%) 0.0001 -0.5314 -0.0060 -0.0002 0.4034 0.0154 0.2329 0.0089 0.7067 -0.0177 -0.0050 -0.0129 -0.0074 -0.0029 -0.0161 ( 38.15%) 0.6176* H 5 s(100.00%) -1.0000 -0.0014 10. (1.99934) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99934) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99934) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.00354) RY*( 1) C 1 s( 17.67%)p 3.70( 65.34%)d 0.96( 17.00%) 0.0000 -0.0118 0.4192 -0.0284 0.0000 0.0000 -0.0165 0.8081 0.0000 0.0000 0.0000 0.0000 0.0000 0.4108 -0.0349 14. (0.00246) RY*( 2) C 1 s( 0.00%)p 1.00( 84.05%)d 0.19( 15.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0313 0.9162 0.0000 0.0000 -0.3994 0.0000 0.0000 15. (0.00038) RY*( 3) C 1 s( 45.87%)p 0.69( 31.71%)d 0.49( 22.42%) 0.0000 0.0193 0.6660 0.1216 0.0000 0.0000 0.0036 -0.5631 0.0000 0.0000 0.0000 0.0000 0.0000 0.4186 -0.2214 16. (0.00023) RY*( 4) C 1 s( 0.00%)p 1.00( 86.83%)d 0.15( 13.17%) 0.0000 0.0000 0.0000 0.0000 -0.0149 0.9317 0.0000 0.0000 0.0000 0.0000 -0.3629 0.0000 0.0000 0.0000 0.0000 17. (0.00014) RY*( 5) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 18. (0.00004) RY*( 6) C 1 s( 37.44%)p 0.02( 0.60%)d 1.66( 61.96%) 19. (0.00000) RY*( 7) C 1 s( 99.01%)p 0.01( 0.65%)d 0.00( 0.35%) 20. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 16.00%)d 5.25( 84.00%) 21. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 13.25%)d 6.55( 86.75%) 22. (0.00000) RY*(10) C 1 s( 0.08%)p22.15( 1.75%)d99.99( 98.17%) 23. (0.00354) RY*( 1) C 2 s( 17.67%)p 3.70( 65.34%)d 0.96( 17.00%) 0.0000 -0.0118 0.4192 -0.0284 -0.0143 0.6999 0.0082 -0.4041 0.0000 0.0000 0.3558 0.0000 0.0000 -0.2054 -0.0349 24. (0.00246) RY*( 2) C 2 s( 0.00%)p 1.00( 84.05%)d 0.19( 15.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0313 0.9162 0.0000 -0.3459 0.1997 0.0000 0.0000 25. (0.00038) RY*( 3) C 2 s( 45.87%)p 0.69( 31.71%)d 0.49( 22.42%) 0.0000 0.0193 0.6660 0.1216 0.0032 -0.4877 -0.0018 0.2816 0.0000 0.0000 0.3625 0.0000 0.0000 -0.2093 -0.2214 26. (0.00023) RY*( 4) C 2 s( 0.00%)p 1.00( 86.83%)d 0.15( 13.17%) 0.0000 0.0000 0.0000 0.0000 -0.0074 0.4659 -0.0129 0.8069 0.0000 0.0000 -0.1814 0.0000 0.0000 -0.3143 0.0000 27. (0.00014) RY*( 5) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.8660 0.0000 0.0000 28. (0.00004) RY*( 6) C 2 s( 37.44%)p 0.02( 0.60%)d 1.66( 61.96%) 29. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 16.00%)d 5.25( 84.00%) 30. (0.00000) RY*( 8) C 2 s( 99.00%)p 0.01( 0.65%)d 0.00( 0.35%) 31. (0.00001) RY*( 9) C 2 s( 0.01%)p99.99( 13.24%)d99.99( 86.74%) 32. (0.00000) RY*(10) C 2 s( 0.08%)p23.03( 1.75%)d99.99( 98.17%) 33. (0.00354) RY*( 1) C 3 s( 17.67%)p 3.70( 65.34%)d 0.96( 17.00%) 0.0000 -0.0118 0.4192 -0.0284 0.0143 -0.6999 0.0082 -0.4041 0.0000 0.0000 -0.3558 0.0000 0.0000 -0.2054 -0.0349 34. (0.00246) RY*( 2) C 3 s( 0.00%)p 1.00( 84.05%)d 0.19( 15.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0313 0.9162 0.0000 0.3459 0.1997 0.0000 0.0000 35. (0.00038) RY*( 3) C 3 s( 45.87%)p 0.69( 31.71%)d 0.49( 22.42%) 0.0000 0.0193 0.6660 0.1216 -0.0032 0.4877 -0.0018 0.2816 0.0000 0.0000 -0.3625 0.0000 0.0000 -0.2093 -0.2214 36. (0.00023) RY*( 4) C 3 s( 0.00%)p 1.00( 86.83%)d 0.15( 13.17%) 0.0000 0.0000 0.0000 0.0000 0.0074 -0.4659 -0.0129 0.8069 0.0000 0.0000 0.1814 0.0000 0.0000 -0.3143 0.0000 37. (0.00014) RY*( 5) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5000 0.8660 0.0000 0.0000 38. (0.00004) RY*( 6) C 3 s( 37.44%)p 0.02( 0.60%)d 1.66( 61.96%) 39. (0.00000) RY*( 7) C 3 s( 0.00%)p 1.00( 16.00%)d 5.25( 84.00%) 40. (0.00000) RY*( 8) C 3 s( 99.00%)p 0.01( 0.65%)d 0.00( 0.35%) 41. (0.00001) RY*( 9) C 3 s( 0.01%)p99.99( 13.24%)d99.99( 86.74%) 42. (0.00000) RY*(10) C 3 s( 0.08%)p23.03( 1.75%)d99.99( 98.17%) 43. (0.00070) RY*( 1) H 4 s(100.00%) -0.0014 1.0000 44. (0.00070) RY*( 1) H 5 s(100.00%) -0.0014 1.0000 45. (0.00070) RY*( 1) H 6 s(100.00%) -0.0014 1.0000 46. (0.00070) RY*( 1) H 7 s(100.00%) -0.0014 1.0000 47. (0.00070) RY*( 1) H 8 s(100.00%) -0.0014 1.0000 48. (0.00070) RY*( 1) H 9 s(100.00%) -0.0014 1.0000 49. (0.02200) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 21.73%)p 3.60( 78.21%)d 0.00( 0.06%) 0.0002 0.4661 -0.0062 -0.0002 0.7068 0.0035 -0.5315 0.0032 0.0000 0.0000 -0.0200 0.0000 0.0000 -0.0089 -0.0121 ( 50.00%) -0.7071* C 2 s( 21.73%)p 3.60( 78.21%)d 0.00( 0.06%) 0.0002 0.4661 -0.0062 -0.0002 -0.1069 0.0045 0.8779 0.0014 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0129 -0.0121 50. (0.02200) BD*( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 21.73%)p 3.60( 78.21%)d 0.00( 0.06%) 0.0002 0.4661 -0.0062 -0.0002 -0.7068 -0.0035 -0.5315 0.0032 0.0000 0.0000 0.0200 0.0000 0.0000 -0.0089 -0.0121 ( 50.00%) -0.7071* C 3 s( 21.73%)p 3.60( 78.21%)d 0.00( 0.06%) 0.0002 0.4661 -0.0062 -0.0002 0.1069 -0.0045 0.8779 0.0014 0.0000 0.0000 0.0177 0.0000 0.0000 -0.0129 -0.0121 51. (0.01154) BD*( 1) C 1 - H 8 ( 38.15%) 0.6176* C 1 s( 28.24%)p 2.54( 71.71%)d 0.00( 0.05%) 0.0001 -0.5314 -0.0060 -0.0002 0.0000 0.0000 -0.4658 -0.0177 -0.7067 0.0177 0.0000 0.0000 -0.0148 0.0058 -0.0161 ( 61.85%) -0.7865* H 8 s(100.00%) -1.0000 -0.0014 52. (0.01154) BD*( 1) C 1 - H 9 ( 38.15%) 0.6176* C 1 s( 28.24%)p 2.54( 71.71%)d 0.00( 0.05%) 0.0001 -0.5314 -0.0060 -0.0002 0.0000 0.0000 -0.4658 -0.0177 0.7067 -0.0177 0.0000 0.0000 0.0148 0.0058 -0.0161 ( 61.85%) -0.7865* H 9 s(100.00%) -1.0000 -0.0014 53. (0.02200) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 21.73%)p 3.60( 78.21%)d 0.00( 0.06%) 0.0002 0.4661 -0.0062 -0.0002 -0.8137 0.0010 -0.3464 -0.0046 0.0000 0.0000 0.0023 0.0000 0.0000 0.0218 -0.0121 ( 50.00%) -0.7071* C 3 s( 21.73%)p 3.60( 78.21%)d 0.00( 0.06%) 0.0002 0.4661 -0.0062 -0.0002 0.8137 -0.0010 -0.3464 -0.0046 0.0000 0.0000 -0.0023 0.0000 0.0000 0.0218 -0.0121 54. (0.01154) BD*( 1) C 2 - H 6 ( 38.15%) 0.6176* C 2 s( 28.24%)p 2.54( 71.71%)d 0.00( 0.05%) 0.0001 -0.5314 -0.0060 -0.0002 -0.4034 -0.0154 0.2329 0.0089 0.7067 -0.0177 0.0050 0.0129 -0.0074 -0.0029 -0.0161 ( 61.85%) -0.7865* H 6 s(100.00%) -1.0000 -0.0014 55. (0.01154) BD*( 1) C 2 - H 7 ( 38.15%) 0.6176* C 2 s( 28.24%)p 2.54( 71.71%)d 0.00( 0.05%) 0.0001 -0.5314 -0.0060 -0.0002 -0.4034 -0.0154 0.2329 0.0089 -0.7067 0.0177 0.0050 -0.0129 0.0074 -0.0029 -0.0161 ( 61.85%) -0.7865* H 7 s(100.00%) -1.0000 -0.0014 56. (0.01154) BD*( 1) C 3 - H 4 ( 38.15%) 0.6176* C 3 s( 28.24%)p 2.54( 71.71%)d 0.00( 0.05%) -0.0001 0.5314 0.0060 0.0002 -0.4034 -0.0154 -0.2329 -0.0089 0.7067 -0.0177 0.0050 -0.0129 -0.0074 0.0029 0.0161 ( 61.85%) -0.7865* H 4 s(100.00%) 1.0000 0.0014 57. (0.01154) BD*( 1) C 3 - H 5 ( 38.15%) 0.6176* C 3 s( 28.24%)p 2.54( 71.71%)d 0.00( 0.05%) -0.0001 0.5314 0.0060 0.0002 -0.4034 -0.0154 -0.2329 -0.0089 -0.7067 0.0177 0.0050 0.0129 0.0074 0.0029 0.0161 ( 61.85%) -0.7865* H 5 s(100.00%) 1.0000 0.0014 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 300.0 90.0 323.4 23.4 90.0 96.6 23.4 2. BD ( 1) C 1 - C 3 90.0 240.0 90.0 216.6 23.4 90.0 83.4 23.4 3. BD ( 1) C 1 - H 8 33.0 90.0 35.1 90.0 2.0 -- -- -- 4. BD ( 1) C 1 - H 9 147.0 90.0 144.9 90.0 2.0 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 180.0 90.0 203.4 23.4 90.0 336.6 23.4 6. BD ( 1) C 2 - H 6 147.0 330.0 144.9 330.0 2.0 -- -- -- 7. BD ( 1) C 2 - H 7 33.0 330.0 35.1 330.0 2.0 -- -- -- 8. BD ( 1) C 3 - H 4 33.0 210.0 35.1 210.0 2.0 -- -- -- 9. BD ( 1) C 3 - H 5 147.0 210.0 144.9 210.0 2.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 33. RY*( 1) C 3 2.21 1.38 0.050 1. BD ( 1) C 1 - C 2 / 50. BD*( 1) C 1 - C 3 5.66 0.87 0.063 1. BD ( 1) C 1 - C 2 / 53. BD*( 1) C 2 - C 3 5.66 0.87 0.063 1. BD ( 1) C 1 - C 2 / 56. BD*( 1) C 3 - H 4 3.12 1.01 0.050 1. BD ( 1) C 1 - C 2 / 57. BD*( 1) C 3 - H 5 3.12 1.01 0.050 2. BD ( 1) C 1 - C 3 / 23. RY*( 1) C 2 2.21 1.38 0.050 2. BD ( 1) C 1 - C 3 / 49. BD*( 1) C 1 - C 2 5.66 0.87 0.063 2. BD ( 1) C 1 - C 3 / 53. BD*( 1) C 2 - C 3 5.66 0.87 0.063 2. BD ( 1) C 1 - C 3 / 54. BD*( 1) C 2 - H 6 3.12 1.01 0.050 2. BD ( 1) C 1 - C 3 / 55. BD*( 1) C 2 - H 7 3.12 1.01 0.050 3. BD ( 1) C 1 - H 8 / 54. BD*( 1) C 2 - H 6 1.42 0.99 0.034 3. BD ( 1) C 1 - H 8 / 57. BD*( 1) C 3 - H 5 1.42 0.99 0.034 4. BD ( 1) C 1 - H 9 / 55. BD*( 1) C 2 - H 7 1.42 0.99 0.034 4. BD ( 1) C 1 - H 9 / 56. BD*( 1) C 3 - H 4 1.42 0.99 0.034 5. BD ( 1) C 2 - C 3 / 13. RY*( 1) C 1 2.21 1.38 0.050 5. BD ( 1) C 2 - C 3 / 49. BD*( 1) C 1 - C 2 5.66 0.87 0.063 5. BD ( 1) C 2 - C 3 / 50. BD*( 1) C 1 - C 3 5.66 0.87 0.063 5. BD ( 1) C 2 - C 3 / 51. BD*( 1) C 1 - H 8 3.12 1.01 0.050 5. BD ( 1) C 2 - C 3 / 52. BD*( 1) C 1 - H 9 3.12 1.01 0.050 6. BD ( 1) C 2 - H 6 / 51. BD*( 1) C 1 - H 8 1.42 0.99 0.034 6. BD ( 1) C 2 - H 6 / 56. BD*( 1) C 3 - H 4 1.42 0.99 0.034 7. BD ( 1) C 2 - H 7 / 52. BD*( 1) C 1 - H 9 1.42 0.99 0.034 7. BD ( 1) C 2 - H 7 / 57. BD*( 1) C 3 - H 5 1.42 0.99 0.034 8. BD ( 1) C 3 - H 4 / 52. BD*( 1) C 1 - H 9 1.42 0.99 0.034 8. BD ( 1) C 3 - H 4 / 54. BD*( 1) C 2 - H 6 1.42 0.99 0.034 9. BD ( 1) C 3 - H 5 / 51. BD*( 1) C 1 - H 8 1.42 0.99 0.034 9. BD ( 1) C 3 - H 5 / 55. BD*( 1) C 2 - H 7 1.42 0.99 0.034 10. CR ( 1) C 1 / 23. RY*( 1) C 2 0.82 10.91 0.084 10. CR ( 1) C 1 / 33. RY*( 1) C 3 0.82 10.91 0.084 11. CR ( 1) C 2 / 13. RY*( 1) C 1 0.82 10.91 0.084 11. CR ( 1) C 2 / 33. RY*( 1) C 3 0.82 10.91 0.084 12. CR ( 1) C 3 / 13. RY*( 1) C 1 0.82 10.91 0.084 12. CR ( 1) C 3 / 23. RY*( 1) C 2 0.82 10.91 0.084 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H6) 1. BD ( 1) C 1 - C 2 1.96794 -0.51695 50(g),53(g),56(v),57(v) 33(v) 2. BD ( 1) C 1 - C 3 1.96794 -0.51695 49(g),53(g),54(v),55(v) 23(v) 3. BD ( 1) C 1 - H 8 1.98972 -0.50252 54(v),57(v) 4. BD ( 1) C 1 - H 9 1.98972 -0.50252 55(v),56(v) 5. BD ( 1) C 2 - C 3 1.96794 -0.51695 49(g),50(g),51(v),52(v) 13(v) 6. BD ( 1) C 2 - H 6 1.98972 -0.50252 51(v),56(v) 7. BD ( 1) C 2 - H 7 1.98972 -0.50252 52(v),57(v) 8. BD ( 1) C 3 - H 4 1.98972 -0.50252 52(v),54(v) 9. BD ( 1) C 3 - H 5 1.98972 -0.50252 51(v),55(v) 10. CR ( 1) C 1 1.99934 -10.05301 23(v),33(v) 11. CR ( 1) C 2 1.99934 -10.05301 13(v),33(v) 12. CR ( 1) C 3 1.99934 -10.05301 13(v),23(v) 13. RY*( 1) C 1 0.00354 0.85971 14. RY*( 2) C 1 0.00246 1.10017 15. RY*( 3) C 1 0.00038 1.05871 16. RY*( 4) C 1 0.00023 0.78132 17. RY*( 5) C 1 0.00014 1.85296 18. RY*( 6) C 1 0.00004 1.83923 19. RY*( 7) C 1 0.00000 4.19487 20. RY*( 8) C 1 0.00000 1.91460 21. RY*( 9) C 1 0.00001 2.04410 22. RY*( 10) C 1 0.00000 2.22036 23. RY*( 1) C 2 0.00354 0.85971 24. RY*( 2) C 2 0.00246 1.10017 25. RY*( 3) C 2 0.00038 1.05871 26. RY*( 4) C 2 0.00023 0.78132 27. RY*( 5) C 2 0.00014 1.85296 28. RY*( 6) C 2 0.00004 1.83923 29. RY*( 7) C 2 0.00000 1.91460 30. RY*( 8) C 2 0.00000 4.19460 31. RY*( 9) C 2 0.00001 2.04450 32. RY*( 10) C 2 0.00000 2.22024 33. RY*( 1) C 3 0.00354 0.85971 34. RY*( 2) C 3 0.00246 1.10017 35. RY*( 3) C 3 0.00038 1.05871 36. RY*( 4) C 3 0.00023 0.78132 37. RY*( 5) C 3 0.00014 1.85296 38. RY*( 6) C 3 0.00004 1.83923 39. RY*( 7) C 3 0.00000 1.91460 40. RY*( 8) C 3 0.00000 4.19460 41. RY*( 9) C 3 0.00001 2.04450 42. RY*( 10) C 3 0.00000 2.22024 43. RY*( 1) H 4 0.00070 0.61964 44. RY*( 1) H 5 0.00070 0.61964 45. RY*( 1) H 6 0.00070 0.61964 46. RY*( 1) H 7 0.00070 0.61964 47. RY*( 1) H 8 0.00070 0.61964 48. RY*( 1) H 9 0.00070 0.61964 49. BD*( 1) C 1 - C 2 0.02200 0.35700 50. BD*( 1) C 1 - C 3 0.02200 0.35700 51. BD*( 1) C 1 - H 8 0.01154 0.48892 52. BD*( 1) C 1 - H 9 0.01154 0.48892 53. BD*( 1) C 2 - C 3 0.02200 0.35700 54. BD*( 1) C 2 - H 6 0.01154 0.48892 55. BD*( 1) C 2 - H 7 0.01154 0.48892 56. BD*( 1) C 3 - H 4 0.01154 0.48892 57. BD*( 1) C 3 - H 5 0.01154 0.48892 ------------------------------- Total Lewis 23.84011 ( 99.3338%) Valence non-Lewis 0.13526 ( 0.5636%) Rydberg non-Lewis 0.02463 ( 0.1026%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C3H6\SBLOCK\22-Jan-2018\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\Cyclop ropane\\0,1\C\C,1,1.508837101\C,1,1.508837101,2,60.00003942\H,3,1.0867 05748,1,118.1754464,2,108.0142607,0\H,3,1.086705748,1,118.1754464,2,-1 08.0142607,0\H,2,1.086705748,1,118.1754464,3,108.0142607,0\H,2,1.08670 5748,1,118.1754464,3,-108.0142607,0\H,1,1.086706351,2,118.1754727,3,10 8.0143153,0\H,1,1.086706351,2,118.1754727,3,-108.0143153,0\\Version=EM 64L-G09RevD.01\State=1-A1'\HF=-117.8952051\RMSD=2.664e-09\Dipole=0.,0. ,0.\Quadrupole=-0.5262764,1.0525527,-0.5262764,0.,0.,0.\PG=D03H [3C2(C 1),3SGV(H2)]\\@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 0 minutes 1.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 13:31:26 2018.