Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/426816/Gau-29303.inp" -scrdir="/scratch/webmo-13362/426816/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29304. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 27-Oct-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------------------------ C3H6 triplet carbene C2v ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.47236 B2 1.47236 B3 1.09761 B4 1.10521 B5 1.10521 B6 1.09761 B7 1.10521 B8 1.10521 A1 133.51479 A2 111.33893 A3 112.25667 A4 112.25667 A5 111.33893 A6 112.25667 A7 112.25667 D1 180. D2 -60.08332 D3 60.08332 D4 180. D5 -60.08332 D6 60.08332 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 1.472364 3 6 0 1.067753 0.000000 2.486148 4 1 0 0.653459 0.000000 3.502570 5 1 0 1.722581 -0.886572 2.404420 6 1 0 1.722581 0.886572 2.404420 7 1 0 -1.022365 0.000000 -0.399404 8 1 0 0.510145 0.886572 -0.418605 9 1 0 0.510145 -0.886572 -0.418605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472364 0.000000 3 C 2.705740 1.472364 0.000000 4 H 3.563005 2.132778 1.097612 0.000000 5 H 3.087803 2.149889 1.105210 1.770583 0.000000 6 H 3.087803 2.149889 1.105210 1.770583 1.773144 7 H 1.097612 2.132778 3.563005 4.246620 4.022706 8 H 1.105210 2.149889 3.087803 4.022706 3.547324 9 H 1.105210 2.149889 3.087803 4.022706 3.072372 6 7 8 9 6 H 0.000000 7 H 4.022706 0.000000 8 H 3.072372 1.770583 0.000000 9 H 3.547324 1.770583 1.773144 0.000000 Stoichiometry C3H6(3) Framework group C2V[C2(C),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 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 1.352870 -0.104750 2 6 0 -0.000000 0.000000 0.476282 3 6 0 -0.000000 -1.352870 -0.104750 4 1 0 -0.000000 -2.123310 0.677027 5 1 0 -0.886572 -1.536186 -0.738685 6 1 0 0.886572 -1.536186 -0.738685 7 1 0 0.000000 2.123310 0.677027 8 1 0 0.886572 1.536186 -0.738685 9 1 0 -0.886572 1.536186 -0.738685 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8268035 7.6927378 7.3696139 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 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 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 9 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 11 beta electrons nuclear repulsion energy 68.0607304375 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 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= 7.16D-03 NBF= 23 7 9 18 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 9 18 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) Virtual (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 3-B1. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2253982. 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(UB3LYP) = -117.801633801 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 1.0000 = 2.0063 S= 1.0021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0063, after 2.0000 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) The electronic state is 3-B1. Alpha occ. eigenvalues -- -10.19653 -10.18706 -10.18705 -0.77852 -0.70102 Alpha occ. eigenvalues -- -0.54030 -0.43283 -0.43186 -0.41448 -0.39358 Alpha occ. eigenvalues -- -0.37298 -0.21845 -0.17594 Alpha virt. eigenvalues -- 0.10596 0.13872 0.15630 0.16989 0.17853 Alpha virt. eigenvalues -- 0.18030 0.22336 0.31621 0.47318 0.54581 Alpha virt. eigenvalues -- 0.55842 0.56307 0.59417 0.60972 0.71031 Alpha virt. eigenvalues -- 0.74530 0.75521 0.81529 0.84661 0.87177 Alpha virt. eigenvalues -- 0.87621 0.89465 0.94104 0.95449 1.29140 Alpha virt. eigenvalues -- 1.29476 1.43454 1.48992 1.57623 1.68684 Alpha virt. eigenvalues -- 1.90546 2.03378 2.04454 2.05929 2.06428 Alpha virt. eigenvalues -- 2.22646 2.25132 2.35689 2.47168 2.61519 Alpha virt. eigenvalues -- 2.75461 4.04056 4.26363 4.37746 Beta occ. eigenvalues -- -10.18755 -10.18755 -10.16942 -0.74939 -0.69497 Beta occ. eigenvalues -- -0.49712 -0.41359 -0.41231 -0.40120 -0.38504 Beta occ. eigenvalues -- -0.36336 Beta virt. eigenvalues -- -0.04132 -0.00840 0.10972 0.14321 0.16750 Beta virt. eigenvalues -- 0.17735 0.18158 0.19312 0.24925 0.33442 Beta virt. eigenvalues -- 0.48115 0.56072 0.59154 0.59794 0.60807 Beta virt. eigenvalues -- 0.67191 0.74550 0.75454 0.76981 0.84426 Beta virt. eigenvalues -- 0.85892 0.88068 0.88496 0.90282 0.95108 Beta virt. eigenvalues -- 0.96256 1.29480 1.30833 1.45988 1.56043 Beta virt. eigenvalues -- 1.64517 1.69909 1.96697 2.04895 2.06547 Beta virt. eigenvalues -- 2.08474 2.11680 2.23806 2.25496 2.38098 Beta virt. eigenvalues -- 2.50350 2.64823 2.79012 4.07739 4.26429 Beta virt. eigenvalues -- 4.41001 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -10.19653 -10.18706 -10.18705 -0.77852 -0.70102 1 1 C 1S 0.01635 0.70213 0.70190 -0.11912 -0.14173 2 2S 0.00053 0.03531 0.03515 0.22898 0.27496 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00029 -0.00009 0.00002 -0.05688 0.01223 5 2PZ -0.00014 -0.00001 0.00009 0.01676 0.00595 6 3S 0.00333 -0.01282 -0.01198 0.18076 0.26075 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00216 0.00083 0.00055 -0.00273 0.00931 9 3PZ 0.00024 -0.00045 -0.00026 -0.00265 -0.00118 10 4XX -0.00022 -0.00638 -0.00650 -0.00242 0.00004 11 4YY -0.00043 -0.00639 -0.00646 0.00460 -0.00386 12 4ZZ -0.00042 -0.00645 -0.00641 -0.00182 0.00070 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00017 0.00005 -0.00005 -0.00191 0.00172 16 2 C 1S 0.99211 0.00000 -0.02349 -0.14285 0.00000 17 2S 0.05137 0.00000 -0.00152 0.28573 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.00035 0.00000 0.00000 0.17918 20 2PZ -0.00048 0.00000 0.00016 -0.06664 0.00000 21 3S -0.01251 0.00000 0.00658 0.21909 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00369 0.00000 0.00000 0.02359 24 3PZ 0.00250 0.00000 -0.00141 -0.01371 0.00000 25 4XX -0.01008 0.00000 0.00002 -0.00914 0.00000 26 4YY -0.01042 0.00000 -0.00037 0.00511 0.00000 27 4ZZ -0.01029 0.00000 -0.00002 -0.00485 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00017 0.00000 0.00000 -0.01240 31 3 C 1S 0.01635 -0.70213 0.70190 -0.11912 0.14173 32 2S 0.00053 -0.03531 0.03515 0.22898 -0.27496 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00029 -0.00009 -0.00002 0.05688 0.01223 35 2PZ -0.00014 0.00001 0.00009 0.01676 -0.00595 36 3S 0.00333 0.01282 -0.01198 0.18076 -0.26075 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00216 0.00083 -0.00055 0.00273 0.00931 39 3PZ 0.00024 0.00045 -0.00026 -0.00265 0.00118 40 4XX -0.00022 0.00638 -0.00650 -0.00242 -0.00004 41 4YY -0.00043 0.00639 -0.00646 0.00460 0.00386 42 4ZZ -0.00042 0.00645 -0.00641 -0.00182 -0.00070 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 -0.00017 0.00005 0.00005 0.00191 0.00172 46 4 H 1S -0.00006 -0.00000 -0.00004 0.06358 -0.10044 47 2S 0.00038 -0.00181 0.00206 0.01098 -0.02615 48 5 H 1S -0.00019 0.00001 -0.00002 0.06630 -0.09510 49 2S 0.00025 -0.00197 0.00181 0.01124 -0.02394 50 6 H 1S -0.00019 0.00001 -0.00002 0.06630 -0.09510 51 2S 0.00025 -0.00197 0.00181 0.01124 -0.02394 52 7 H 1S -0.00006 0.00000 -0.00004 0.06358 0.10044 53 2S 0.00038 0.00181 0.00206 0.01098 0.02615 54 8 H 1S -0.00019 -0.00001 -0.00002 0.06630 0.09510 55 2S 0.00025 0.00197 0.00181 0.01124 0.02394 56 9 H 1S -0.00019 -0.00001 -0.00002 0.06630 0.09510 57 2S 0.00025 0.00197 0.00181 0.01124 0.02394 6 7 8 9 10 (A1)--O (B1)--O (A1)--O (B2)--O (A2)--O Eigenvalues -- -0.54030 -0.43283 -0.43186 -0.41448 -0.39358 1 1 C 1S 0.06267 0.00000 -0.00191 -0.00235 0.00000 2 2S -0.12478 0.00000 0.00473 0.00679 0.00000 3 2PX 0.00000 0.29311 0.00000 0.00000 0.31991 4 2PY -0.21298 0.00000 0.14748 -0.12295 0.00000 5 2PZ 0.09268 0.00000 0.25800 0.29486 0.00000 6 3S -0.14992 0.00000 0.00699 0.02320 0.00000 7 3PX 0.00000 0.12618 0.00000 0.00000 0.14937 8 3PY -0.07566 0.00000 0.06988 -0.06310 0.00000 9 3PZ 0.03248 0.00000 0.11901 0.14210 0.00000 10 4XX -0.00835 0.00000 -0.00943 -0.01537 0.00000 11 4YY 0.01332 0.00000 0.00334 0.01013 0.00000 12 4ZZ -0.00508 0.00000 0.00654 -0.00082 0.00000 13 4XY 0.00000 -0.00068 0.00000 0.00000 0.00614 14 4XZ 0.00000 -0.01370 0.00000 0.00000 -0.01789 15 4YZ -0.01027 0.00000 0.00897 0.00239 0.00000 16 2 C 1S -0.15030 0.00000 -0.01846 0.00000 0.00000 17 2S 0.31988 0.00000 0.03836 0.00000 0.00000 18 2PX 0.00000 0.21883 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.29998 0.00000 20 2PZ -0.00367 0.00000 0.21037 0.00000 0.00000 21 3S 0.33277 0.00000 0.07293 0.00000 0.00000 22 3PX 0.00000 0.10472 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06323 0.00000 24 3PZ 0.00813 0.00000 0.09393 0.00000 0.00000 25 4XX -0.00563 0.00000 -0.00050 0.00000 0.00000 26 4YY -0.01451 0.00000 0.00754 0.00000 0.00000 27 4ZZ -0.00660 0.00000 -0.01085 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.01570 29 4XZ 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0.00000 2 2S -0.94476 -0.83353 -1.46926 1.33420 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.11722 4 2PY -0.24839 -0.34795 0.17385 -0.00464 0.00000 5 2PZ 0.25236 -0.00758 0.08742 0.17402 0.00000 6 3S 1.69511 1.36582 4.73039 -4.46111 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.11287 8 3PY 0.75852 0.74571 -0.81800 0.79411 0.00000 9 3PZ -0.37984 -0.19491 0.22543 -0.44959 0.00000 10 4XX 0.03654 -0.03288 -0.00214 0.18885 0.00000 11 4YY -0.11649 -0.08891 -0.00404 0.04833 0.00000 12 4ZZ -0.05998 0.01693 -0.17756 -0.06021 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.49859 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.06863 15 4YZ 0.04563 0.05331 0.01657 0.09422 0.00000 16 2 C 1S -0.02520 0.00000 0.00000 -0.05325 0.00000 17 2S -0.73891 0.00000 0.00000 -0.98200 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.07520 0.03676 0.00000 0.00000 20 2PZ 0.10767 0.00000 0.00000 0.04797 0.00000 21 3S 1.58934 0.00000 0.00000 4.79537 0.00000 22 3PX 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.49859 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.06863 45 4YZ -0.04563 0.05331 0.01657 -0.09422 0.00000 46 4 H 1S 0.13598 -0.53054 0.40842 0.24811 0.00000 47 2S -0.57921 0.97813 0.27194 0.69164 0.00000 48 5 H 1S 0.34548 -0.34410 0.32943 0.36390 0.15367 49 2S -0.88318 0.66598 0.59574 0.32287 -0.03629 50 6 H 1S 0.34548 -0.34410 0.32943 0.36390 -0.15367 51 2S -0.88318 0.66598 0.59574 0.32287 0.03629 52 7 H 1S 0.13598 0.53054 -0.40842 0.24811 0.00000 53 2S -0.57921 -0.97813 -0.27194 0.69164 0.00000 54 8 H 1S 0.34548 0.34410 -0.32943 0.36390 0.15367 55 2S -0.88318 -0.66598 -0.59574 0.32287 -0.03629 56 9 H 1S 0.34548 0.34410 -0.32943 0.36390 -0.15367 57 2S -0.88318 -0.66598 -0.59574 0.32287 0.03629 41 42 43 44 45 (B1)--V (A1)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 1.48992 1.57623 1.68684 1.90546 2.03378 1 1 C 1S 0.00000 0.02635 0.04652 0.04095 0.00433 2 2S 0.00000 0.18193 0.21089 0.14984 0.24755 3 2PX 0.09681 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.03520 0.21213 0.16766 -0.01970 5 2PZ 0.00000 -0.07108 0.03740 -0.07172 0.08155 6 3S 0.00000 -0.93720 -2.14756 -1.53402 -0.71378 7 3PX -0.22250 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.19743 0.43013 0.54482 0.52775 9 3PZ 0.00000 -0.20946 -0.69266 0.30523 0.19318 10 4XX 0.00000 -0.12709 0.17156 -0.40579 -0.20093 11 4YY 0.00000 -0.20776 0.35657 0.11518 -0.38107 12 4ZZ 0.00000 0.34169 -0.53840 0.26174 0.60412 13 4XY 0.41596 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.16076 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.23473 0.18873 -0.19247 0.31602 16 2 C 1S 0.00000 -0.02546 0.00000 -0.04485 -0.01827 17 2S 0.00000 -0.36028 0.00000 -0.94129 0.08696 18 2PX 0.07996 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.19909 0.00000 0.00000 20 2PZ 0.00000 -0.06768 0.00000 0.15711 -0.12888 21 3S 0.00000 1.41694 0.00000 2.69105 0.88392 22 3PX 0.13609 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 2.48598 0.00000 0.00000 24 3PZ 0.00000 -0.33870 0.00000 -1.16179 -0.52142 25 4XX 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-0.21818 49 2S 0.04943 0.13467 0.02009 -0.01604 0.02035 50 6 H 1S -0.35677 0.02931 -0.16952 0.47671 -0.21818 51 2S -0.04943 -0.13467 0.02009 0.01604 0.02035 52 7 H 1S 0.00000 0.00000 -0.12735 0.00000 -0.59029 53 2S 0.00000 0.00000 -0.12506 0.00000 0.00386 54 8 H 1S 0.35677 0.02931 0.16952 0.47671 0.21818 55 2S 0.04943 -0.13467 -0.02009 0.01604 -0.02035 56 9 H 1S -0.35677 -0.02931 0.16952 -0.47671 0.21818 57 2S -0.04943 0.13467 -0.02009 -0.01604 -0.02035 51 52 53 54 55 (A1)--V (A2)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 2.35689 2.47168 2.61519 2.75461 4.04056 1 1 C 1S 0.02192 0.00000 0.04726 0.06076 -0.21650 2 2S 0.11061 0.00000 -0.07672 -0.08805 1.32829 3 2PX 0.00000 0.02497 0.00000 0.00000 0.00000 4 2PY 0.04242 0.00000 0.28792 0.31053 -0.12054 5 2PZ -0.08226 0.00000 -0.10261 -0.14862 0.04704 6 3S -0.70711 0.00000 -1.15239 -1.17818 0.67700 7 3PX 0.00000 0.02219 0.00000 0.00000 0.00000 8 3PY 0.31894 0.00000 0.65294 0.63549 0.23156 9 3PZ -0.24595 0.00000 -0.33398 -0.26077 -0.00059 10 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51 2S 0.07419 -0.14709 -0.01342 -0.01105 -0.23300 52 7 H 1S 0.42168 0.00000 0.02121 -0.12069 0.07491 53 2S -0.08287 0.00000 -0.06399 0.09282 -0.27737 54 8 H 1S -0.22624 -0.32153 -0.09235 0.00243 0.08929 55 2S 0.07419 0.14709 0.01342 -0.01105 -0.23300 56 9 H 1S -0.22624 0.32153 -0.09235 0.00243 0.08929 57 2S 0.07419 -0.14709 0.01342 -0.01105 -0.23300 56 57 (B2)--V (A1)--V Eigenvalues -- 4.26363 4.37746 1 1 C 1S -0.35579 0.27065 2 2S 1.99851 -1.57216 3 2PX 0.00000 0.00000 4 2PY 0.06076 -0.15299 5 2PZ -0.00336 0.09235 6 3S 2.06691 -1.82433 7 3PX 0.00000 0.00000 8 3PY -0.06807 0.18373 9 3PZ 0.01850 -0.01346 10 4XX -1.34708 0.98050 11 4YY -1.41385 1.23990 12 4ZZ -1.32097 1.10441 13 4XY 0.00000 0.00000 14 4XZ 0.00000 0.00000 15 4YZ 0.01081 -0.17487 16 2 C 1S 0.00000 -0.28366 17 2S 0.00000 1.88511 18 2PX 0.00000 0.00000 19 2PY 0.19679 0.00000 20 2PZ 0.00000 0.16751 21 3S 0.00000 1.78981 22 3PX 0.00000 0.00000 23 3PY -0.46003 0.00000 24 3PZ 0.00000 -0.37276 25 4XX 0.00000 -1.07580 26 4YY 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0.00000 0.00109 0.00688 -0.00098 39 3PZ 0.00255 0.00000 0.00292 -0.00461 -0.00028 40 4XX -0.00076 0.00000 -0.00052 -0.00041 0.00002 41 4YY 0.00134 -0.00000 0.00017 0.00115 -0.00005 42 4ZZ 0.00021 -0.00000 -0.00021 -0.00054 0.00001 43 4XY 0.00000 0.00161 -0.00000 -0.00000 0.00000 44 4XZ 0.00000 0.00047 -0.00000 -0.00000 0.00000 45 4YZ 0.00078 0.00000 0.00006 0.00058 -0.00001 46 4 H 1S -0.00358 0.00000 -0.00100 -0.00033 -0.00000 47 2S -0.01350 0.00000 -0.00345 -0.00112 -0.00001 48 5 H 1S -0.00100 -0.00273 -0.00093 -0.00186 0.00000 49 2S 0.00395 -0.01412 -0.00214 -0.01068 0.00014 50 6 H 1S -0.00100 -0.00273 -0.00093 -0.00186 0.00000 51 2S 0.00395 -0.01412 -0.00214 -0.01068 0.00014 52 7 H 1S -0.00358 -0.00000 -0.00100 -0.00033 -0.00000 53 2S -0.01350 -0.00000 -0.00345 -0.00112 -0.00001 54 8 H 1S -0.00100 -0.00273 -0.00093 -0.00186 0.00000 55 2S 0.00395 -0.01412 -0.00214 -0.01068 0.00014 56 9 H 1S -0.00100 -0.00273 -0.00093 -0.00186 0.00000 57 2S 0.00395 -0.01412 -0.00214 -0.01068 0.00014 26 27 28 29 30 26 4YY 0.00139 27 4ZZ -0.00005 0.00076 28 4XY 0.00000 0.00000 0.00044 29 4XZ -0.00000 0.00000 0.00000 0.00019 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00111 31 3 C 1S -0.00011 0.00000 -0.00000 -0.00000 -0.00007 32 2S 0.00189 -0.00012 0.00000 0.00000 0.00105 33 2PX -0.00000 0.00000 0.00112 0.00030 0.00000 34 2PY -0.00052 -0.00025 -0.00000 0.00000 0.00220 35 2PZ 0.00140 -0.00005 -0.00000 -0.00000 0.00008 36 3S 0.00284 -0.00018 0.00000 0.00000 0.00064 37 3PX -0.00000 -0.00000 0.00062 0.00016 0.00000 38 3PY -0.00034 -0.00011 0.00000 0.00000 0.00030 39 3PZ 0.00086 -0.00040 -0.00000 -0.00000 0.00012 40 4XX -0.00003 0.00001 -0.00000 0.00000 0.00001 41 4YY 0.00010 -0.00007 0.00000 -0.00000 -0.00007 42 4ZZ -0.00002 -0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00000 -0.00003 -0.00001 0.00000 44 4XZ -0.00000 0.00000 -0.00005 0.00000 -0.00000 45 4YZ -0.00017 0.00000 -0.00000 -0.00000 -0.00000 46 4 H 1S 0.00014 -0.00001 0.00000 0.00000 0.00001 47 2S 0.00080 -0.00017 0.00000 0.00000 0.00006 48 5 H 1S -0.00000 0.00002 0.00004 0.00002 0.00003 49 2S -0.00034 0.00019 0.00013 0.00007 0.00005 50 6 H 1S -0.00000 0.00002 0.00004 0.00002 0.00003 51 2S -0.00034 0.00019 0.00013 0.00007 0.00005 52 7 H 1S 0.00014 -0.00001 0.00000 0.00000 0.00001 53 2S 0.00080 -0.00017 0.00000 0.00000 0.00006 54 8 H 1S -0.00000 0.00002 0.00004 0.00002 0.00003 55 2S -0.00034 0.00019 0.00013 0.00007 0.00005 56 9 H 1S -0.00000 0.00002 0.00004 0.00002 0.00003 57 2S -0.00034 0.00019 0.00013 0.00007 0.00005 31 32 33 34 35 31 3 C 1S 2.05023 32 2S -0.01168 0.30113 33 2PX 0.00000 0.00000 0.39916 34 2PY 0.00000 0.00000 0.00000 0.39331 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39527 36 3S -0.03341 0.23114 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10513 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.10627 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10702 40 4XX -0.00145 -0.00041 0.00000 0.00000 0.00000 41 4YY -0.00133 -0.00240 0.00000 0.00000 0.00000 42 4ZZ -0.00144 -0.00067 0.00000 0.00000 0.00000 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 -0.00168 0.02789 -0.00000 0.04674 0.04955 47 2S -0.00080 0.01344 0.00000 0.02773 0.03077 48 5 H 1S -0.00159 0.02644 0.06084 0.00221 0.03039 49 2S -0.00056 0.01005 0.03938 0.00128 0.01923 50 6 H 1S -0.00159 0.02644 0.06084 0.00221 0.03039 51 2S -0.00056 0.01005 0.03938 0.00128 0.01923 52 7 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 53 2S -0.00000 0.00007 0.00000 0.00025 0.00000 54 8 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 55 2S 0.00000 -0.00005 -0.00000 -0.00011 0.00002 56 9 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 57 2S 0.00000 -0.00005 -0.00000 -0.00011 0.00002 36 37 38 39 40 36 3S 0.29218 37 3PX 0.00000 0.08622 38 3PY 0.00000 0.00000 0.09044 39 3PZ 0.00000 0.00000 0.00000 0.09023 40 4XX -0.00006 0.00000 0.00000 0.00000 0.00113 41 4YY -0.00113 0.00000 0.00000 0.00000 -0.00022 42 4ZZ -0.00045 0.00000 0.00000 0.00000 0.00008 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 0.03393 -0.00000 0.03240 0.03157 -0.00079 47 2S 0.01405 -0.00000 0.02989 0.03050 -0.00215 48 5 H 1S 0.03276 0.03936 0.00152 0.02099 0.00249 49 2S 0.00672 0.03800 0.00129 0.02030 0.00260 50 6 H 1S 0.03276 0.03936 0.00152 0.02099 0.00249 51 2S 0.00672 0.03800 0.00129 0.02030 0.00260 52 7 H 1S 0.00006 0.00000 0.00012 0.00001 0.00000 53 2S 0.00117 0.00000 0.00189 0.00009 -0.00000 54 8 H 1S -0.00005 -0.00008 -0.00002 -0.00002 0.00000 55 2S -0.00071 -0.00031 -0.00012 0.00006 0.00001 56 9 H 1S -0.00005 -0.00008 -0.00002 -0.00002 0.00000 57 2S -0.00071 -0.00031 -0.00012 0.00006 0.00001 41 42 43 44 45 41 4YY 0.00108 42 4ZZ -0.00002 0.00048 43 4XY 0.00000 0.00000 0.00065 44 4XZ -0.00000 0.00000 0.00000 0.00150 45 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00142 46 4 H 1S 0.00104 0.00113 -0.00000 -0.00000 0.00424 47 2S 0.00170 0.00105 -0.00000 -0.00000 0.00088 48 5 H 1S -0.00088 0.00014 0.00037 0.00341 0.00012 49 2S -0.00215 0.00041 0.00012 0.00085 0.00005 50 6 H 1S -0.00088 0.00014 0.00037 0.00341 0.00012 51 2S -0.00215 0.00041 0.00012 0.00085 0.00005 52 7 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 53 2S -0.00001 -0.00000 -0.00000 0.00000 0.00000 54 8 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 55 2S -0.00003 0.00001 -0.00002 0.00000 -0.00001 56 9 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 57 2S -0.00003 0.00001 -0.00002 0.00000 -0.00001 46 47 48 49 50 46 4 H 1S 0.21089 47 2S 0.10437 0.13200 48 5 H 1S -0.00038 -0.00597 0.21040 49 2S -0.00668 -0.01876 0.11221 0.16689 50 6 H 1S -0.00038 -0.00597 -0.00044 -0.00754 0.21040 51 2S -0.00668 -0.01876 -0.00754 -0.02494 0.11221 52 7 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 53 2S -0.00000 -0.00012 0.00000 -0.00010 0.00000 54 8 H 1S 0.00000 0.00000 -0.00000 -0.00001 -0.00000 55 2S -0.00000 -0.00010 -0.00001 -0.00048 0.00014 56 9 H 1S 0.00000 0.00000 -0.00000 0.00014 -0.00000 57 2S -0.00000 -0.00010 0.00014 0.00309 -0.00001 51 52 53 54 55 51 2S 0.16689 52 7 H 1S -0.00000 0.21089 53 2S -0.00010 0.10437 0.13200 54 8 H 1S 0.00014 -0.00038 -0.00597 0.21040 55 2S 0.00309 -0.00668 -0.01876 0.11221 0.16689 56 9 H 1S -0.00001 -0.00038 -0.00597 -0.00044 -0.00754 57 2S -0.00048 -0.00668 -0.01876 -0.00754 -0.02494 56 57 56 9 H 1S 0.21040 57 2S 0.11221 0.16689 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99184 0.99592 0.99591 0.00001 2 2S 0.67851 0.33899 0.33952 -0.00053 3 2PX 0.71093 0.34915 0.36178 -0.01263 4 2PY 0.70974 0.34975 0.35999 -0.01023 5 2PZ 0.70680 0.35286 0.35394 -0.00109 6 3S 0.64478 0.30959 0.33519 -0.02560 7 3PX 0.36009 0.16956 0.19052 -0.02096 8 3PY 0.30902 0.14153 0.16748 -0.02595 9 3PZ 0.35681 0.16801 0.18881 -0.02080 10 4XX 0.00346 0.00153 0.00194 -0.00041 11 4YY -0.00052 0.00074 -0.00126 0.00200 12 4ZZ -0.00000 -0.00014 0.00013 -0.00027 13 4XY 0.00490 0.00469 0.00021 0.00448 14 4XZ 0.01082 0.00707 0.00375 0.00332 15 4YZ 0.01076 0.00674 0.00402 0.00272 16 2 C 1S 1.99185 0.99597 0.99589 0.00008 17 2S 0.71725 0.40035 0.31691 0.08344 18 2PX 0.60418 0.56910 0.03508 0.53402 19 2PY 0.71183 0.36894 0.34289 0.02605 20 2PZ 0.55637 0.50519 0.05118 0.45401 21 3S 0.61487 0.39253 0.22234 0.17019 22 3PX 0.38587 0.36017 0.02570 0.33448 23 3PY 0.08282 0.05285 0.02997 0.02287 24 3PZ 0.30540 0.28249 0.02292 0.25957 25 4XX -0.02110 -0.00645 -0.01465 0.00820 26 4YY 0.00689 -0.00466 0.01155 -0.01621 27 4ZZ -0.01558 -0.00629 -0.00929 0.00299 28 4XY 0.00442 0.00234 0.00208 0.00026 29 4XZ 0.00145 0.00067 0.00078 -0.00012 30 4YZ 0.01012 0.00474 0.00537 -0.00063 31 3 C 1S 1.99184 0.99592 0.99591 0.00001 32 2S 0.67851 0.33899 0.33952 -0.00053 33 2PX 0.71093 0.34915 0.36178 -0.01263 34 2PY 0.70974 0.34975 0.35999 -0.01023 35 2PZ 0.70680 0.35286 0.35394 -0.00109 36 3S 0.64478 0.30959 0.33519 -0.02560 37 3PX 0.36009 0.16956 0.19052 -0.02096 38 3PY 0.30902 0.14153 0.16748 -0.02595 39 3PZ 0.35681 0.16801 0.18881 -0.02080 40 4XX 0.00346 0.00153 0.00194 -0.00041 41 4YY -0.00052 0.00074 -0.00126 0.00200 42 4ZZ -0.00000 -0.00014 0.00013 -0.00027 43 4XY 0.00490 0.00469 0.00021 0.00448 44 4XZ 0.01082 0.00707 0.00375 0.00332 45 4YZ 0.01076 0.00674 0.00402 0.00272 46 4 H 1S 0.52191 0.27024 0.25167 0.01856 47 2S 0.31035 0.15822 0.15213 0.00610 48 5 H 1S 0.51976 0.27733 0.24243 0.03490 49 2S 0.32599 0.18096 0.14503 0.03594 50 6 H 1S 0.51976 0.27733 0.24243 0.03490 51 2S 0.32599 0.18096 0.14503 0.03594 52 7 H 1S 0.52191 0.27024 0.25167 0.01856 53 2S 0.31035 0.15822 0.15213 0.00610 54 8 H 1S 0.51976 0.27733 0.24243 0.03490 55 2S 0.32599 0.18096 0.14503 0.03594 56 9 H 1S 0.51976 0.27733 0.24243 0.03490 57 2S 0.32599 0.18096 0.14503 0.03594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.094379 0.378701 -0.061305 0.003656 -0.001421 -0.001421 2 C 0.378701 5.428303 0.378701 -0.032193 -0.041168 -0.041168 3 C -0.061305 0.378701 5.094379 0.373085 0.356122 0.356122 4 H 0.003656 -0.032193 0.373085 0.551627 -0.031796 -0.031796 5 H -0.001421 -0.041168 0.356122 -0.031796 0.601718 -0.040476 6 H -0.001421 -0.041168 0.356122 -0.031796 -0.040476 0.601718 7 H 0.373085 -0.032193 0.003656 -0.000122 -0.000100 -0.000100 8 H 0.356122 -0.041168 -0.001421 -0.000100 -0.000506 0.003373 9 H 0.356122 -0.041168 -0.001421 -0.000100 0.003373 -0.000506 7 8 9 1 C 0.373085 0.356122 0.356122 2 C -0.032193 -0.041168 -0.041168 3 C 0.003656 -0.001421 -0.001421 4 H -0.000122 -0.000100 -0.000100 5 H -0.000100 -0.000506 0.003373 6 H -0.000100 0.003373 -0.000506 7 H 0.551627 -0.031796 -0.031796 8 H -0.031796 0.601718 -0.040476 9 H -0.031796 -0.040476 0.601718 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.073555 -0.056012 0.010797 0.000758 -0.001758 -0.001758 2 C -0.056012 2.152348 -0.056012 -0.018840 -0.030861 -0.030861 3 C 0.010797 -0.056012 -0.073555 0.023260 -0.003835 -0.003835 4 H 0.000758 -0.018840 0.023260 0.037959 -0.009139 -0.009139 5 H -0.001758 -0.030861 -0.003835 -0.009139 0.128141 -0.014959 6 H -0.001758 -0.030861 -0.003835 -0.009139 -0.014959 0.128141 7 H 0.023260 -0.018840 0.000758 0.000064 -0.000133 -0.000133 8 H -0.003835 -0.030861 -0.001758 -0.000133 -0.000649 0.004032 9 H -0.003835 -0.030861 -0.001758 -0.000133 0.004032 -0.000649 7 8 9 1 C 0.023260 -0.003835 -0.003835 2 C -0.018840 -0.030861 -0.030861 3 C 0.000758 -0.001758 -0.001758 4 H 0.000064 -0.000133 -0.000133 5 H -0.000133 -0.000649 0.004032 6 H -0.000133 0.004032 -0.000649 7 H 0.037959 -0.009139 -0.009139 8 H -0.009139 0.128141 -0.014959 9 H -0.009139 -0.014959 0.128141 Mulliken charges and spin densities: 1 2 1 C -0.497920 -0.105938 2 C 0.043352 1.879199 3 C -0.497920 -0.105938 4 H 0.167739 0.024658 5 H 0.154252 0.070840 6 H 0.154252 0.070840 7 H 0.167739 0.024658 8 H 0.154252 0.070840 9 H 0.154252 0.070840 Sum of Mulliken charges = -0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.021676 0.060400 2 C 0.043352 1.879199 3 C -0.021676 0.060400 Electronic spatial extent (au): = 216.2576 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6568 Tot= 0.6568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3606 YY= -18.5369 ZZ= -20.6752 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5030 YY= 1.3207 ZZ= -0.8176 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.3529 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6362 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.3681 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.9627 YYYY= -215.4190 ZZZZ= -44.9610 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -42.0801 XXZZ= -12.7303 YYZZ= -41.4764 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 6.806073043753D+01 E-N=-4.081203724060D+02 KE= 1.166281212305D+02 Symmetry A1 KE= 7.235067470011D+01 Symmetry A2 KE= 1.992026396232D+00 Symmetry B1 KE= 3.123953500795D+00 Symmetry B2 KE= 3.916146663340D+01 Symmetry A1 SP= 1.000000000000D+00 Symmetry A2 SP=-1.177551979537D-15 Symmetry B1 SP= 1.000000000000D+00 Symmetry B2 SP= 2.603277836355D-15 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.196530 15.865777 2 (B2)--O -10.187058 15.883269 3 (A1)--O -10.187046 15.882844 4 (A1)--O -0.778524 1.422356 5 (B2)--O -0.701016 1.356156 6 (A1)--O -0.540296 1.407390 7 (B1)--O -0.432835 0.920254 8 (A1)--O -0.431864 0.937393 9 (B2)--O -0.414479 1.124002 10 (A2)--O -0.393577 0.991619 11 (B2)--O -0.372975 1.211345 12 (A1)--O -0.218453 1.358075 13 (B1)--O -0.175937 1.282453 14 (A1)--V 0.105961 0.955922 15 (B2)--V 0.138723 1.026311 16 (A1)--V 0.156302 0.941973 17 (A2)--V 0.169894 0.925680 18 (B2)--V 0.178527 0.972855 19 (B1)--V 0.180302 0.989500 20 (A1)--V 0.223356 1.606252 21 (B2)--V 0.316210 1.326035 22 (A1)--V 0.473175 1.874352 23 (B2)--V 0.545812 1.664564 24 (B1)--V 0.558418 1.939968 25 (A1)--V 0.563073 2.033770 26 (A2)--V 0.594166 1.677473 27 (A1)--V 0.609724 1.907386 28 (B1)--V 0.710309 1.866931 29 (B2)--V 0.745299 2.719845 30 (B2)--V 0.755205 2.101080 31 (A1)--V 0.815290 2.370351 32 (B1)--V 0.846607 2.522412 33 (A2)--V 0.871773 2.493917 34 (B2)--V 0.876206 2.435572 35 (A1)--V 0.894652 2.479682 36 (A1)--V 0.941043 2.487690 37 (B2)--V 0.954491 2.736276 38 (B2)--V 1.291403 2.235685 39 (A1)--V 1.294765 2.229500 40 (A2)--V 1.434544 2.619844 41 (B1)--V 1.489916 2.636649 42 (A1)--V 1.576229 2.732644 43 (B2)--V 1.686835 2.888048 44 (A1)--V 1.905461 3.157066 45 (A1)--V 2.033779 3.331630 46 (A2)--V 2.044544 3.303954 47 (B1)--V 2.059293 3.253128 48 (B2)--V 2.064281 3.415440 49 (B1)--V 2.226458 3.581890 50 (B2)--V 2.251322 3.649392 51 (A1)--V 2.356889 3.725787 52 (A2)--V 2.471677 3.802479 53 (B2)--V 2.615189 4.282247 54 (A1)--V 2.754608 4.600436 55 (A1)--V 4.040560 10.074352 56 (B2)--V 4.263635 10.261780 57 (A1)--V 4.377455 10.043202 Orbital energies and kinetic energies (beta): 1 2 1 (B2)--O -10.187554 15.882369 2 (A1)--O -10.187549 15.881638 3 (A1)--O -10.169418 15.903461 4 (A1)--O -0.749391 1.378856 5 (B2)--O -0.694966 1.363067 6 (A1)--O -0.497118 1.375298 7 (A1)--O -0.413588 0.937587 8 (B1)--O -0.412311 0.921247 9 (B2)--O -0.401205 1.086912 10 (A2)--O -0.385043 1.000407 11 (B2)--O -0.363362 1.254347 12 (A1)--V -0.041317 1.183244 13 (B1)--V -0.008398 1.068264 14 (A1)--V 0.109722 0.934611 15 (B2)--V 0.143214 1.009285 16 (A1)--V 0.167495 0.946338 17 (A2)--V 0.177346 0.915148 18 (B2)--V 0.181575 0.961821 19 (B1)--V 0.193121 1.012808 20 (A1)--V 0.249247 1.580917 21 (B2)--V 0.334418 1.284074 22 (A1)--V 0.481145 1.909763 23 (B2)--V 0.560716 1.675921 24 (A1)--V 0.591543 1.923753 25 (A2)--V 0.597938 1.686556 26 (B1)--V 0.608070 1.927414 27 (A1)--V 0.671909 2.245387 28 (B1)--V 0.745500 2.107251 29 (B2)--V 0.754541 2.124070 30 (B2)--V 0.769806 2.773628 31 (A1)--V 0.844258 2.419572 32 (B1)--V 0.858916 2.481659 33 (A2)--V 0.880679 2.485021 34 (B2)--V 0.884957 2.407901 35 (A1)--V 0.902821 2.483450 36 (A1)--V 0.951085 2.424486 37 (B2)--V 0.962557 2.734841 38 (B2)--V 1.294804 2.238521 39 (A1)--V 1.308332 2.232402 40 (A2)--V 1.459880 2.618874 41 (B1)--V 1.560429 2.645509 42 (A1)--V 1.645173 2.740006 43 (B2)--V 1.699089 2.876495 44 (A1)--V 1.966970 3.162233 45 (A1)--V 2.048955 3.347165 46 (A2)--V 2.065472 3.314736 47 (B2)--V 2.084738 3.431290 48 (B1)--V 2.116798 3.260662 49 (B1)--V 2.238059 3.568369 50 (B2)--V 2.254959 3.657654 51 (A1)--V 2.380981 3.708462 52 (A2)--V 2.503504 3.794224 53 (B2)--V 2.648234 4.269854 54 (A1)--V 2.790117 4.578160 55 (A1)--V 4.077394 10.100707 56 (B2)--V 4.264285 10.257848 57 (A1)--V 4.410010 10.028330 Total kinetic energy from orbitals= 1.166281212305D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00191 -1.07531 -0.38370 -0.35869 2 C(13) 0.46026 258.70909 92.31384 86.29606 3 C(13) -0.00191 -1.07531 -0.38370 -0.35869 4 H(1) 0.01639 36.62625 13.06916 12.21720 5 H(1) 0.03111 69.52039 24.80661 23.18951 6 H(1) 0.03111 69.52039 24.80661 23.18951 7 H(1) 0.01639 36.62625 13.06916 12.21720 8 H(1) 0.03111 69.52039 24.80661 23.18951 9 H(1) 0.03111 69.52039 24.80661 23.18951 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.055506 0.055563 -0.000057 2 Atom 0.648512 -1.006811 0.358299 3 Atom -0.055506 0.055563 -0.000057 4 Atom -0.021190 0.042627 -0.021437 5 Atom -0.006795 0.007984 -0.001189 6 Atom -0.006795 0.007984 -0.001189 7 Atom -0.021190 0.042627 -0.021437 8 Atom -0.006795 0.007984 -0.001189 9 Atom -0.006795 0.007984 -0.001189 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000000 -0.000000 -0.064767 2 Atom -0.000000 -0.000000 -0.000000 3 Atom -0.000000 -0.000000 0.064767 4 Atom 0.000000 -0.000000 -0.003867 5 Atom 0.011689 0.011904 0.022217 6 Atom -0.011689 -0.011904 0.022217 7 Atom 0.000000 -0.000000 0.003867 8 Atom 0.011689 -0.011904 -0.022217 9 Atom -0.011689 0.011904 -0.022217 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0555 -7.448 -2.658 -2.485 1.0000 0.0000 0.0000 1 C(13) Bbb -0.0427 -5.734 -2.046 -1.913 -0.0000 0.5502 0.8350 Bcc 0.0982 13.183 4.704 4.397 0.0000 0.8350 -0.5502 Baa -1.0068 -135.104 -48.209 -45.066 0.0000 1.0000 0.0000 2 C(13) Bbb 0.3583 48.080 17.156 16.038 0.0000 -0.0000 1.0000 Bcc 0.6485 87.024 31.052 29.028 1.0000 -0.0000 -0.0000 Baa -0.0555 -7.448 -2.658 -2.485 1.0000 -0.0000 0.0000 3 C(13) Bbb -0.0427 -5.734 -2.046 -1.913 -0.0000 -0.5502 0.8350 Bcc 0.0982 13.183 4.704 4.397 -0.0000 0.8350 0.5502 Baa -0.0217 -11.562 -4.125 -3.857 0.0000 0.0600 0.9982 4 H(1) Bbb -0.0212 -11.306 -4.034 -3.771 1.0000 -0.0000 -0.0000 Bcc 0.0429 22.868 8.160 7.628 0.0000 0.9982 -0.0600 Baa -0.0198 -10.552 -3.765 -3.520 -0.2545 -0.5367 0.8045 5 H(1) Bbb -0.0132 -7.057 -2.518 -2.354 0.8871 -0.4608 -0.0268 Bcc 0.0330 17.609 6.283 5.874 0.3851 0.7068 0.5934 Baa -0.0198 -10.552 -3.765 -3.520 0.2545 -0.5367 0.8045 6 H(1) Bbb -0.0132 -7.057 -2.518 -2.354 0.8871 0.4608 0.0268 Bcc 0.0330 17.609 6.283 5.874 -0.3851 0.7068 0.5934 Baa -0.0217 -11.562 -4.125 -3.857 0.0000 -0.0600 0.9982 7 H(1) Bbb -0.0212 -11.306 -4.034 -3.771 1.0000 0.0000 -0.0000 Bcc 0.0429 22.868 8.160 7.628 0.0000 0.9982 0.0600 Baa -0.0198 -10.552 -3.765 -3.520 0.2545 0.5367 0.8045 8 H(1) Bbb -0.0132 -7.057 -2.518 -2.354 0.8871 -0.4608 0.0268 Bcc 0.0330 17.609 6.283 5.874 0.3851 0.7068 -0.5934 Baa -0.0198 -10.552 -3.765 -3.520 -0.2545 0.5367 0.8045 9 H(1) Bbb -0.0132 -7.057 -2.518 -2.354 0.8871 0.4608 -0.0268 Bcc 0.0330 17.609 6.283 5.874 -0.3851 0.7068 -0.5934 --------------------------------------------------------------------------------- Running external command "gaunbo6 R" input file "/scratch/webmo-13362/426816/Gau-29304.EIn" output file "/scratch/webmo-13362/426816/Gau-29304.EOu" message file "/scratch/webmo-13362/426816/Gau-29304.EMs" fchk file "/scratch/webmo-13362/426816/Gau-29304.EFC" mat. el file "/scratch/webmo-13362/426816/Gau-29304.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/426816/Gau-29304.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 24 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 24 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 24 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 57 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 57 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 57 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 72 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 9 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 16 to matrix element file. Write BOND TYPES from file 0 offset 0 length 16 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 9 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 9 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 9 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 9 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 9 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 36 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 9 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 9 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 9 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 9 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 9 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 9 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 9 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 27 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 27 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 1653 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 1653 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 1653 length 1653 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 1653 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 3249 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 4959 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 57 to matrix element file. Write BETA ORBITAL ENERGIES from file 0 offset 0 length 57 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 3249 to matrix element file. Write BETA MO COEFFICIENTS from file 10526 offset 0 length 3249 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 1653 to matrix element file. Write BETA DENSITY MATRIX from file 0 offset 0 length 1653 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 1653 to matrix element file. Write BETA FOCK MATRIX from file 10538 offset 0 length 1653 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 1653 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 1653 to matrix element file. Write BETA SCF DENSITY MATRIX from file 0 offset 0 length 1653 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.7 (8-Sep-2019)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /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: C3H6 triplet carbene C2v NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Spin ----------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 0.00000 2 C 1 s Val( 2s) 1.14211 -0.00888 3 C 1 s Ryd( 3s) 0.00062 0.00023 4 C 1 s Ryd( 4s) 0.00001 0.00000 5 C 1 px Val( 2p) 1.25041 -0.02092 6 C 1 px Ryd( 3p) 0.00028 0.00013 7 C 1 py Val( 2p) 1.17791 -0.02120 8 C 1 py Ryd( 3p) 0.00102 0.00067 9 C 1 pz Val( 2p) 1.23317 -0.01185 10 C 1 pz Ryd( 3p) 0.00175 0.00007 11 C 1 dxy Ryd( 3d) 0.00051 0.00048 12 C 1 dxz Ryd( 3d) 0.00144 0.00030 13 C 1 dyz Ryd( 3d) 0.00120 0.00012 14 C 1 dx2y2 Ryd( 3d) 0.00121 0.00012 15 C 1 dz2 Ryd( 3d) 0.00027 0.00009 16 C 2 s Cor( 1s) 2.00000 0.00000 17 C 2 s Val( 2s) 1.05241 0.19143 18 C 2 s Ryd( 3s) 0.00280 0.00207 19 C 2 s Ryd( 4s) 0.00001 0.00000 20 C 2 px Val( 2p) 0.98069 0.86647 21 C 2 px Ryd( 3p) 0.00467 0.00306 22 C 2 py Val( 2p) 0.89964 0.02610 23 C 2 py Ryd( 3p) 0.00308 -0.00027 24 C 2 pz Val( 2p) 0.88366 0.73409 25 C 2 pz Ryd( 3p) 0.00324 0.00168 26 C 2 dxy Ryd( 3d) 0.00026 0.00004 27 C 2 dxz Ryd( 3d) 0.00017 -0.00003 28 C 2 dyz Ryd( 3d) 0.00096 -0.00010 29 C 2 dx2y2 Ryd( 3d) 0.00089 -0.00040 30 C 2 dz2 Ryd( 3d) 0.00021 -0.00008 31 C 3 s Cor( 1s) 1.99999 0.00000 32 C 3 s Val( 2s) 1.14211 -0.00888 33 C 3 s Ryd( 3s) 0.00062 0.00023 34 C 3 s Ryd( 4s) 0.00001 0.00000 35 C 3 px Val( 2p) 1.25041 -0.02092 36 C 3 px Ryd( 3p) 0.00028 0.00013 37 C 3 py Val( 2p) 1.17791 -0.02120 38 C 3 py Ryd( 3p) 0.00102 0.00067 39 C 3 pz Val( 2p) 1.23317 -0.01185 40 C 3 pz Ryd( 3p) 0.00175 0.00007 41 C 3 dxy Ryd( 3d) 0.00051 0.00048 42 C 3 dxz Ryd( 3d) 0.00144 0.00030 43 C 3 dyz Ryd( 3d) 0.00120 0.00012 44 C 3 dx2y2 Ryd( 3d) 0.00121 0.00012 45 C 3 dz2 Ryd( 3d) 0.00027 0.00009 46 H 4 s Val( 1s) 0.74555 0.02252 47 H 4 s Ryd( 2s) 0.00083 0.00019 48 H 5 s Val( 1s) 0.76023 0.06092 49 H 5 s Ryd( 2s) 0.00246 0.00203 50 H 6 s Val( 1s) 0.76023 0.06092 51 H 6 s Ryd( 2s) 0.00246 0.00203 52 H 7 s Val( 1s) 0.74555 0.02252 53 H 7 s Ryd( 2s) 0.00083 0.00019 54 H 8 s Val( 1s) 0.76023 0.06092 55 H 8 s Ryd( 2s) 0.00246 0.00203 56 H 9 s Val( 1s) 0.76023 0.06092 57 H 9 s Ryd( 2s) 0.00246 0.00203 Summary of Natural Population Analysis: Natural Population Natural Natural --------------------------------------------- Spin Atom No Charge Core Valence Rydberg Total Density ------------------------------------------------------------------------------- C 1 -0.81189 1.99999 4.80360 0.00830 6.81189 -0.06065 C 2 0.16731 2.00000 3.81639 0.01630 5.83269 1.82406 C 3 -0.81189 1.99999 4.80360 0.00830 6.81189 -0.06065 H 4 0.25363 0.00000 0.74555 0.00083 0.74637 0.02271 H 5 0.23730 0.00000 0.76023 0.00246 0.76270 0.06295 H 6 0.23730 0.00000 0.76023 0.00246 0.76270 0.06295 H 7 0.25363 0.00000 0.74555 0.00083 0.74637 0.02271 H 8 0.23730 0.00000 0.76023 0.00246 0.76270 0.06295 H 9 0.23730 0.00000 0.76023 0.00246 0.76270 0.06295 =============================================================================== * Total * 0.00000 5.99998 17.95561 0.04440 24.00000 2.00000 Natural Population --------------------------------------------------------- Core 5.99998 ( 99.9997% of 6) Valence 17.95561 ( 99.7534% of 18) Natural Minimal Basis 23.95560 ( 99.8150% of 24) Natural Rydberg Basis 0.04440 ( 0.1850% of 24) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 3.66) C 2 [core]2s( 1.05)2p( 2.76)3p( 0.01) C 3 [core]2s( 1.14)2p( 3.66) H 4 1s( 0.75) H 5 1s( 0.76) H 6 1s( 0.76) H 7 1s( 0.75) H 8 1s( 0.76) H 9 1s( 0.76) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.00000 -10.18702 2 C 1 s Val( 2s) 0.56661 -0.20159 3 C 1 s Ryd( 3s) 0.00042 1.22840 4 C 1 s Ryd( 4s) 0.00001 4.22377 5 C 1 px Val( 2p) 0.61474 -0.08813 6 C 1 px Ryd( 3p) 0.00021 0.64611 7 C 1 py Val( 2p) 0.57835 -0.07867 8 C 1 py Ryd( 3p) 0.00084 0.54665 9 C 1 pz Val( 2p) 0.61066 -0.08607 10 C 1 pz Ryd( 3p) 0.00091 0.62639 11 C 1 dxy Ryd( 3d) 0.00049 1.78777 12 C 1 dxz Ryd( 3d) 0.00087 2.13451 13 C 1 dyz Ryd( 3d) 0.00066 2.16850 14 C 1 dx2y2 Ryd( 3d) 0.00067 2.20321 15 C 1 dz2 Ryd( 3d) 0.00018 1.84281 16 C 2 s Cor( 1s) 1.00000 -10.19647 17 C 2 s Val( 2s) 0.62192 -0.24147 18 C 2 s Ryd( 3s) 0.00244 0.94696 19 C 2 s Ryd( 4s) 0.00001 4.15144 20 C 2 px Val( 2p) 0.92358 -0.16948 21 C 2 px Ryd( 3p) 0.00386 0.61937 22 C 2 py Val( 2p) 0.46287 0.05820 23 C 2 py Ryd( 3p) 0.00141 0.72160 24 C 2 pz Val( 2p) 0.80887 -0.13940 25 C 2 pz Ryd( 3p) 0.00246 0.61128 26 C 2 dxy Ryd( 3d) 0.00015 1.94202 27 C 2 dxz Ryd( 3d) 0.00007 1.75140 28 C 2 dyz Ryd( 3d) 0.00043 2.24217 29 C 2 dx2y2 Ryd( 3d) 0.00024 2.29100 30 C 2 dz2 Ryd( 3d) 0.00007 1.88295 31 C 3 s Cor( 1s) 1.00000 -10.18702 32 C 3 s Val( 2s) 0.56661 -0.20159 33 C 3 s Ryd( 3s) 0.00042 1.22840 34 C 3 s Ryd( 4s) 0.00001 4.22377 35 C 3 px Val( 2p) 0.61474 -0.08813 36 C 3 px Ryd( 3p) 0.00021 0.64611 37 C 3 py Val( 2p) 0.57835 -0.07867 38 C 3 py Ryd( 3p) 0.00084 0.54665 39 C 3 pz Val( 2p) 0.61066 -0.08607 40 C 3 pz Ryd( 3p) 0.00091 0.62639 41 C 3 dxy Ryd( 3d) 0.00049 1.78777 42 C 3 dxz Ryd( 3d) 0.00087 2.13451 43 C 3 dyz Ryd( 3d) 0.00066 2.16850 44 C 3 dx2y2 Ryd( 3d) 0.00067 2.20321 45 C 3 dz2 Ryd( 3d) 0.00018 1.84281 46 H 4 s Val( 1s) 0.38403 0.09715 47 H 4 s Ryd( 2s) 0.00051 0.65287 48 H 5 s Val( 1s) 0.41058 0.07771 49 H 5 s Ryd( 2s) 0.00225 0.65426 50 H 6 s Val( 1s) 0.41058 0.07771 51 H 6 s Ryd( 2s) 0.00225 0.65426 52 H 7 s Val( 1s) 0.38403 0.09715 53 H 7 s Ryd( 2s) 0.00051 0.65287 54 H 8 s Val( 1s) 0.41058 0.07771 55 H 8 s Ryd( 2s) 0.00225 0.65426 56 H 9 s Val( 1s) 0.41058 0.07771 57 H 9 s Ryd( 2s) 0.00225 0.65426 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.37562 1.00000 2.37037 0.00525 3.37562 C 2 -0.82837 1.00000 2.81724 0.01114 3.82837 C 3 -0.37562 1.00000 2.37037 0.00525 3.37562 H 4 0.11546 0.00000 0.38403 0.00051 0.38454 H 5 0.08717 0.00000 0.41058 0.00225 0.41283 H 6 0.08717 0.00000 0.41058 0.00225 0.41283 H 7 0.11546 0.00000 0.38403 0.00051 0.38454 H 8 0.08717 0.00000 0.41058 0.00225 0.41283 H 9 0.08717 0.00000 0.41058 0.00225 0.41283 ==================================================================== * Total * -1.00000 2.99999 9.96836 0.03165 13.00000 Natural Population --------------------------------------------------------- Core 2.99999 ( 99.9998% of 3) Valence 9.96836 ( 99.6836% of 10) Natural Minimal Basis 12.96835 ( 99.7566% of 13) Natural Rydberg Basis 0.03165 ( 0.2434% of 13) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.57)2p( 1.80) C 2 [core]2s( 0.62)2p( 2.20)3p( 0.01) C 3 [core]2s( 0.57)2p( 1.80) H 4 1s( 0.38) H 5 1s( 0.41) H 6 1s( 0.41) H 7 1s( 0.38) H 8 1s( 0.41) H 9 1s( 0.41) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 12.86457 0.13543 3 8 0 2 1 0 2 2 0.92 12.86457 0.13543 3 8 0 2 0 0 3 2 0.95 12.86457 0.13543 3 8 0 2 1 0 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 2.99999 (100.000% of 3) Valence Lewis 9.86458 ( 98.646% of 10) ================== ============================= Total Lewis 12.86457 ( 98.958% of 13) ----------------------------------------------------- Valence non-Lewis 0.11450 ( 0.881% of 13) Rydberg non-Lewis 0.02093 ( 0.161% of 13) ================== ============================= Total non-Lewis 0.13543 ( 1.042% of 13) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) 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. (1.00000) 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. (1.00000) 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. (0.96340) LP ( 1) C 2 s( 30.92%)p 2.23( 69.07%)d 0.00( 0.01%) 0.0000 0.5545 0.0415 0.0008 0.0000 0.0000 0.0000 0.0000 0.8306 -0.0275 0.0000 0.0000 0.0000 0.0076 -0.0039 5. (0.92490) LP ( 2) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0377 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 0.0000 0.0000 0.0000 6. (0.99617) BD ( 1) C 1- C 2 ( 53.28%) 0.7299* C 1 s( 28.99%)p 2.45( 70.95%)d 0.00( 0.06%) 0.0000 0.5380 -0.0217 0.0006 0.0000 0.0000 -0.7865 -0.0180 0.3006 0.0153 0.0000 0.0000 -0.0119 -0.0195 -0.0099 ( 46.72%) 0.6835* C 2 s( 34.67%)p 1.88( 65.28%)d 0.00( 0.05%) 0.0000 0.5884 -0.0227 -0.0004 0.0000 0.0000 0.7061 0.0336 -0.3913 0.0054 0.0000 0.0000 -0.0186 -0.0119 -0.0002 7. (0.99525) BD ( 1) C 1- H 7 ( 61.89%) 0.7867* C 1 s( 25.07%)p 2.98( 74.84%)d 0.00( 0.09%) 0.0000 0.5007 0.0031 0.0000 0.0000 0.0000 0.5855 -0.0001 0.6368 -0.0097 0.0000 0.0000 0.0249 -0.0127 0.0093 ( 38.11%) 0.6173* H 7 s(100.00%) 1.0000 0.0010 8. (0.99836) BD ( 1) C 1- H 8 ( 60.26%) 0.7763* C 1 s( 22.99%)p 3.34( 76.91%)d 0.00( 0.09%) 0.0000 0.4795 0.0069 0.0000 0.7066 -0.0052 0.1357 0.0094 -0.5013 0.0010 0.0071 -0.0246 -0.0052 0.0158 0.0000 ( 39.74%) 0.6304* H 8 s(100.00%) 1.0000 -0.0013 9. (0.99836) BD ( 1) C 1- H 9 ( 60.26%) 0.7763* C 1 s( 22.99%)p 3.34( 76.91%)d 0.00( 0.09%) 0.0000 0.4795 0.0069 0.0000 -0.7066 0.0052 0.1357 0.0094 -0.5013 0.0010 -0.0071 0.0246 -0.0052 0.0158 0.0000 ( 39.74%) 0.6304* H 9 s(100.00%) 1.0000 -0.0013 10. (0.99617) BD ( 1) C 2- C 3 ( 46.72%) 0.6835* C 2 s( 34.67%)p 1.88( 65.28%)d 0.00( 0.05%) 0.0000 0.5884 -0.0227 -0.0004 0.0000 0.0000 -0.7061 -0.0336 -0.3913 0.0054 0.0000 0.0000 0.0186 -0.0119 -0.0002 ( 53.28%) 0.7299* C 3 s( 28.99%)p 2.45( 70.95%)d 0.00( 0.06%) 0.0000 0.5380 -0.0217 0.0006 0.0000 0.0000 0.7865 0.0180 0.3006 0.0153 0.0000 0.0000 0.0119 -0.0195 -0.0099 11. (0.99525) BD ( 1) C 3- H 4 ( 61.89%) 0.7867* C 3 s( 25.07%)p 2.98( 74.84%)d 0.00( 0.09%) 0.0000 0.5007 0.0031 0.0000 0.0000 0.0000 -0.5855 0.0001 0.6368 -0.0097 0.0000 0.0000 -0.0249 -0.0127 0.0093 ( 38.11%) 0.6173* H 4 s(100.00%) 1.0000 0.0010 12. (0.99836) BD ( 1) C 3- H 5 ( 60.26%) 0.7763* C 3 s( 22.99%)p 3.34( 76.91%)d 0.00( 0.09%) 0.0000 0.4795 0.0069 0.0000 -0.7066 0.0052 -0.1357 -0.0094 -0.5013 0.0010 0.0071 0.0246 0.0052 0.0158 0.0000 ( 39.74%) 0.6304* H 5 s(100.00%) 1.0000 -0.0013 13. (0.99836) BD ( 1) C 3- H 6 ( 60.26%) 0.7763* C 3 s( 22.99%)p 3.34( 76.91%)d 0.00( 0.09%) 0.0000 0.4795 0.0069 0.0000 0.7066 -0.0052 -0.1357 -0.0094 -0.5013 0.0010 -0.0071 -0.0246 0.0052 0.0158 0.0000 ( 39.74%) 0.6304* H 6 s(100.00%) 1.0000 -0.0013 ---------------- non-Lewis ---------------------------------------------------- 14. (0.00361) BD*( 1) C 1- C 2 ( 46.72%) 0.6835* C 1 s( 28.99%)p 2.45( 70.95%)d 0.00( 0.06%) 0.0000 -0.5380 0.0217 -0.0006 0.0000 0.0000 0.7865 0.0180 -0.3006 -0.0153 0.0000 0.0000 0.0119 0.0195 0.0099 ( 53.28%) -0.7299* C 2 s( 34.67%)p 1.88( 65.28%)d 0.00( 0.05%) 0.0000 -0.5884 0.0227 0.0004 0.0000 0.0000 -0.7061 -0.0336 0.3913 -0.0054 0.0000 0.0000 0.0186 0.0119 0.0002 15. (0.00772) BD*( 1) C 1- H 7 ( 38.11%) 0.6173* C 1 s( 25.07%)p 2.98( 74.84%)d 0.00( 0.09%) 0.0000 -0.5007 -0.0031 0.0000 0.0000 0.0000 -0.5855 0.0001 -0.6368 0.0097 0.0000 0.0000 -0.0249 0.0127 -0.0093 ( 61.89%) -0.7867* H 7 s(100.00%) -1.0000 -0.0010 16. (0.02296) BD*( 1) C 1- H 8 ( 39.74%) 0.6304* C 1 s( 22.99%)p 3.34( 76.91%)d 0.00( 0.09%) 0.0000 -0.4795 -0.0069 0.0000 -0.7066 0.0052 -0.1357 -0.0094 0.5013 -0.0010 -0.0071 0.0246 0.0052 -0.0158 0.0000 ( 60.26%) -0.7763* H 8 s(100.00%) -1.0000 0.0013 17. (0.02296) BD*( 1) C 1- H 9 ( 39.74%) 0.6304* C 1 s( 22.99%)p 3.34( 76.91%)d 0.00( 0.09%) 0.0000 -0.4795 -0.0069 0.0000 0.7066 -0.0052 -0.1357 -0.0094 0.5013 -0.0010 0.0071 -0.0246 0.0052 -0.0158 0.0000 ( 60.26%) -0.7763* H 9 s(100.00%) -1.0000 0.0013 18. (0.00361) BD*( 1) C 2- C 3 ( 53.28%) 0.7299* C 2 s( 34.67%)p 1.88( 65.28%)d 0.00( 0.05%) 0.0000 0.5884 -0.0227 -0.0004 0.0000 0.0000 -0.7061 -0.0336 -0.3913 0.0054 0.0000 0.0000 0.0186 -0.0119 -0.0002 ( 46.72%) -0.6835* C 3 s( 28.99%)p 2.45( 70.95%)d 0.00( 0.06%) 0.0000 0.5380 -0.0217 0.0006 0.0000 0.0000 0.7865 0.0180 0.3006 0.0153 0.0000 0.0000 0.0119 -0.0195 -0.0099 19. (0.00772) BD*( 1) C 3- H 4 ( 38.11%) 0.6173* C 3 s( 25.07%)p 2.98( 74.84%)d 0.00( 0.09%) 0.0000 -0.5007 -0.0031 0.0000 0.0000 0.0000 0.5855 -0.0001 -0.6368 0.0097 0.0000 0.0000 0.0249 0.0127 -0.0093 ( 61.89%) -0.7867* H 4 s(100.00%) -1.0000 -0.0010 20. (0.02296) BD*( 1) C 3- H 5 ( 39.74%) 0.6304* C 3 s( 22.99%)p 3.34( 76.91%)d 0.00( 0.09%) 0.0000 -0.4795 -0.0069 0.0000 0.7066 -0.0052 0.1357 0.0094 0.5013 -0.0010 -0.0071 -0.0246 -0.0052 -0.0158 0.0000 ( 60.26%) -0.7763* H 5 s(100.00%) -1.0000 0.0013 21. (0.02296) BD*( 1) C 3- H 6 ( 39.74%) 0.6304* C 3 s( 22.99%)p 3.34( 76.91%)d 0.00( 0.09%) 0.0000 -0.4795 -0.0069 0.0000 -0.7066 0.0052 0.1357 0.0094 0.5013 -0.0010 0.0071 0.0246 -0.0052 -0.0158 0.0000 ( 60.26%) -0.7763* H 6 s(100.00%) -1.0000 0.0013 22. (0.00133) RY ( 1) C 1 s( 5.34%)p13.27( 70.82%)d 4.47( 23.84%) 0.0000 -0.0001 0.2306 -0.0133 0.0000 0.0000 -0.0028 0.6338 0.0270 0.5530 0.0000 0.0000 -0.3748 0.2504 0.1878 23. (0.00094) RY ( 2) C 1 s( 0.00%)p 1.00( 21.15%)d 3.73( 78.85%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.4590 0.0000 0.0000 0.0000 0.0000 0.7162 -0.5249 0.0000 0.0000 0.0000 24. (0.00049) RY ( 3) C 1 s( 9.98%)p 8.26( 82.44%)d 0.76( 7.58%) 0.0000 0.0054 0.3005 0.0972 0.0000 0.0000 -0.0273 0.3979 0.0143 -0.8156 0.0000 0.0000 -0.1665 0.1550 0.1549 25. (0.00001) RY ( 4) C 1 s( 19.39%)p 0.87( 16.95%)d 3.28( 63.66%) 26. (0.00000) RY ( 5) C 1 s( 85.64%)p 0.03( 2.74%)d 0.14( 11.62%) 27. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 77.74%)d 0.29( 22.26%) 28. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 1.24%)d79.64( 98.76%) 29. (0.00000) RY ( 8) C 1 s( 71.85%)p 0.31( 22.56%)d 0.08( 5.59%) 30. (0.00000) RY ( 9) C 1 s( 7.24%)p 0.48( 3.48%)d12.32( 89.27%) 31. (0.00000) RY (10) C 1 s( 0.50%)p 2.52( 1.26%)d99.99( 98.23%) 32. (0.00262) RY ( 1) C 2 s( 0.00%)p 1.00( 97.67%)d 0.02( 2.33%) 0.0000 0.0000 0.0000 0.0000 0.0368 0.9876 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1528 0.0000 0.0000 0.0000 33. (0.00210) RY ( 2) C 2 s( 12.65%)p 6.48( 82.00%)d 0.42( 5.35%) 0.0000 -0.0047 0.3556 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0454 -0.9044 0.0000 0.0000 0.0000 0.1703 0.1565 34. (0.00042) RY ( 3) C 2 s( 0.00%)p 1.00( 86.56%)d 0.16( 13.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0346 0.9298 0.0000 0.0000 0.0000 0.0000 0.3665 0.0000 0.0000 35. (0.00015) RY ( 4) 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 1.0000 0.0000 0.0000 0.0000 0.0000 36. (0.00010) RY ( 5) C 2 s( 0.00%)p 1.00( 13.51%)d 6.40( 86.49%) 37. (0.00006) RY ( 6) C 2 s( 87.84%)p 0.11( 9.47%)d 0.03( 2.70%) 38. (0.00000) RY ( 7) C 2 s( 0.00%)p 1.00( 2.34%)d41.83( 97.66%) 39. (0.00000) RY ( 8) C 2 s( 94.93%)p 0.02( 1.77%)d 0.03( 3.31%) 40. (0.00000) RY ( 9) C 2 s( 0.76%)p 8.30( 6.34%)d99.99( 92.90%) 41. (0.00000) RY (10) C 2 s( 3.57%)p 0.20( 0.72%)d26.81( 95.71%) 42. (0.00133) RY ( 1) C 3 s( 5.34%)p13.27( 70.82%)d 4.47( 23.84%) 0.0000 -0.0001 0.2306 -0.0133 0.0000 0.0000 0.0028 -0.6338 0.0270 0.5530 0.0000 0.0000 0.3748 0.2504 0.1878 43. (0.00094) RY ( 2) C 3 s( 0.00%)p 1.00( 21.15%)d 3.73( 78.85%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.4590 0.0000 0.0000 0.0000 0.0000 0.7162 0.5249 0.0000 0.0000 0.0000 44. (0.00049) RY ( 3) C 3 s( 9.98%)p 8.26( 82.44%)d 0.76( 7.58%) 0.0000 0.0054 0.3005 0.0972 0.0000 0.0000 0.0273 -0.3979 0.0143 -0.8156 0.0000 0.0000 0.1665 0.1550 0.1549 45. (0.00001) RY ( 4) C 3 s( 19.39%)p 0.87( 16.95%)d 3.28( 63.66%) 46. (0.00000) RY ( 5) C 3 s( 85.64%)p 0.03( 2.74%)d 0.14( 11.62%) 47. (0.00000) RY ( 6) C 3 s( 0.00%)p 1.00( 77.74%)d 0.29( 22.26%) 48. (0.00000) RY ( 7) C 3 s( 0.00%)p 1.00( 1.24%)d79.64( 98.76%) 49. (0.00000) RY ( 8) C 3 s( 71.85%)p 0.31( 22.56%)d 0.08( 5.59%) 50. (0.00000) RY ( 9) C 3 s( 7.24%)p 0.48( 3.48%)d12.32( 89.27%) 51. (0.00000) RY (10) C 3 s( 0.50%)p 2.52( 1.26%)d99.99( 98.23%) 52. (0.00051) RY ( 1) H 4 s(100.00%) -0.0010 1.0000 53. (0.00223) RY ( 1) H 5 s(100.00%) 0.0013 1.0000 54. (0.00223) RY ( 1) H 6 s(100.00%) 0.0013 1.0000 55. (0.00051) RY ( 1) H 7 s(100.00%) -0.0010 1.0000 56. (0.00223) RY ( 1) H 8 s(100.00%) 0.0013 1.0000 57. (0.00223) RY ( 1) H 9 s(100.00%) 0.0013 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. LP ( 1) C 2 -- -- 0.0 0.0 -- -- -- -- 5. LP ( 2) C 2 -- -- 90.0 180.0 -- -- -- -- 6. BD ( 1) C 1- C 2 66.8 270.0 68.8 270.0 2.0 117.5 90.0 4.2 7. BD ( 1) C 1- H 7 44.6 90.0 42.5 90.0 2.1 -- -- -- 10. BD ( 1) C 2- C 3 113.2 270.0 117.5 270.0 4.2 68.8 90.0 2.0 11. BD ( 1) C 3- H 4 44.6 270.0 42.5 270.0 2.1 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 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. LP ( 1) C 2 15. BD*( 1) C 1- H 7 1.79 0.72 0.045 4. LP ( 1) C 2 16. BD*( 1) C 1- H 8 1.48 0.70 0.041 4. LP ( 1) C 2 17. BD*( 1) C 1- H 9 1.48 0.70 0.041 4. LP ( 1) C 2 19. BD*( 1) C 3- H 4 1.79 0.72 0.045 4. LP ( 1) C 2 20. BD*( 1) C 3- H 5 1.48 0.70 0.041 4. LP ( 1) C 2 21. BD*( 1) C 3- H 6 1.48 0.70 0.041 4. LP ( 1) C 2 22. RY ( 1) C 1 0.61 1.31 0.036 4. LP ( 1) C 2 42. RY ( 1) C 3 0.61 1.31 0.036 5. LP ( 2) C 2 16. BD*( 1) C 1- H 8 5.36 0.60 0.071 5. LP ( 2) C 2 17. BD*( 1) C 1- H 9 5.36 0.60 0.071 5. LP ( 2) C 2 20. BD*( 1) C 3- H 5 5.36 0.60 0.071 5. LP ( 2) C 2 21. BD*( 1) C 3- H 6 5.36 0.60 0.071 5. LP ( 2) C 2 23. RY ( 2) C 1 0.80 1.94 0.050 5. LP ( 2) C 2 43. RY ( 2) C 3 0.80 1.94 0.050 6. BD ( 1) C 1- C 2 19. BD*( 1) C 3- H 4 0.61 1.01 0.031 6. BD ( 1) C 1- C 2 42. RY ( 1) C 3 0.33 1.60 0.029 6. BD ( 1) C 1- C 2 44. RY ( 3) C 3 0.25 1.32 0.023 7. BD ( 1) C 1- H 7 14. BD*( 1) C 1- C 2 0.29 0.94 0.021 7. BD ( 1) C 1- H 7 18. BD*( 1) C 2- C 3 1.79 0.94 0.052 7. BD ( 1) C 1- H 7 33. RY ( 2) C 2 0.53 1.14 0.031 8. BD ( 1) C 1- H 8 32. RY ( 1) C 2 0.43 1.10 0.027 9. BD ( 1) C 1- H 9 32. RY ( 1) C 2 0.43 1.10 0.027 10. BD ( 1) C 2- C 3 15. BD*( 1) C 1- H 7 0.61 1.01 0.031 10. BD ( 1) C 2- C 3 22. RY ( 1) C 1 0.33 1.60 0.029 10. BD ( 1) C 2- C 3 24. RY ( 3) C 1 0.25 1.32 0.023 11. BD ( 1) C 3- H 4 14. BD*( 1) C 1- C 2 1.79 0.94 0.052 11. BD ( 1) C 3- H 4 18. BD*( 1) C 2- C 3 0.29 0.94 0.021 11. BD ( 1) C 3- H 4 33. RY ( 2) C 2 0.53 1.14 0.031 12. BD ( 1) C 3- H 5 32. RY ( 1) C 2 0.43 1.10 0.027 13. BD ( 1) C 3- H 6 32. RY ( 1) C 2 0.43 1.10 0.027 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H6) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.00000 -10.18702 2. CR ( 1) C 2 1.00000 -10.19647 3. CR ( 1) C 3 1.00000 -10.18702 4. LP ( 1) C 2 0.96340 -0.27364 15(v),19(v),16(v),17(v) 20(v),21(v),22(v),42(v) 5. LP ( 2) C 2 0.92490 -0.17104 16(v),17(v),20(v),21(v) 23(v),43(v) 6. BD ( 1) C 1- C 2 0.99617 -0.55904 19(v),42(v),44(v) 7. BD ( 1) C 1- H 7 0.99525 -0.47043 18(v),33(v),14(g) 8. BD ( 1) C 1- H 8 0.99836 -0.46830 32(v) 9. BD ( 1) C 1- H 9 0.99836 -0.46830 32(v) 10. BD ( 1) C 2- C 3 0.99617 -0.55904 15(v),22(v),24(v) 11. BD ( 1) C 3- H 4 0.99525 -0.47043 14(v),33(v),18(g) 12. BD ( 1) C 3- H 5 0.99836 -0.46830 32(v) 13. BD ( 1) C 3- H 6 0.99836 -0.46830 32(v) ------ non-Lewis ---------------------------------- 14. BD*( 1) C 1- C 2 0.00361 0.46476 15. BD*( 1) C 1- H 7 0.00772 0.44970 16. BD*( 1) C 1- H 8 0.02296 0.42757 17. BD*( 1) C 1- H 9 0.02296 0.42757 18. BD*( 1) C 2- C 3 0.00361 0.46476 19. BD*( 1) C 3- H 4 0.00772 0.44970 20. BD*( 1) C 3- H 5 0.02296 0.42757 21. BD*( 1) C 3- H 6 0.02296 0.42757 22. RY ( 1) C 1 0.00133 1.03668 23. RY ( 2) C 1 0.00094 1.76704 24. RY ( 3) C 1 0.00049 0.76203 25. RY ( 4) C 1 0.00001 1.78298 26. RY ( 5) C 1 0.00000 3.56406 27. RY ( 6) C 1 0.00000 0.90949 28. RY ( 7) C 1 0.00000 1.88682 29. RY ( 8) C 1 0.00000 1.45633 30. RY ( 9) C 1 0.00000 2.26055 31. RY (10) C 1 0.00000 1.96105 32. RY ( 1) C 2 0.00262 0.63343 33. RY ( 2) C 2 0.00210 0.67096 34. RY ( 3) C 2 0.00042 0.97541 35. RY ( 4) C 2 0.00015 1.94202 36. RY ( 5) C 2 0.00010 1.97601 37. RY ( 6) C 2 0.00006 1.35755 38. RY ( 7) C 2 0.00000 1.73890 39. RY ( 8) C 2 0.00000 3.75540 40. RY ( 9) C 2 0.00000 2.22221 41. RY (10) C 2 0.00000 1.87027 42. RY ( 1) C 3 0.00133 1.03668 43. RY ( 2) C 3 0.00094 1.76704 44. RY ( 3) C 3 0.00049 0.76203 45. RY ( 4) C 3 0.00001 1.78298 46. RY ( 5) C 3 0.00000 3.56406 47. RY ( 6) C 3 0.00000 0.90949 48. RY ( 7) C 3 0.00000 1.88682 49. RY ( 8) C 3 0.00000 1.45633 50. RY ( 9) C 3 0.00000 2.26055 51. RY (10) C 3 0.00000 1.96105 52. RY ( 1) H 4 0.00051 0.65231 53. RY ( 1) H 5 0.00223 0.65501 54. RY ( 1) H 6 0.00223 0.65501 55. RY ( 1) H 7 0.00051 0.65231 56. RY ( 1) H 8 0.00223 0.65501 57. RY ( 1) H 9 0.00223 0.65501 ------------------------------- Total Lewis 12.86457 ( 98.9582%) Valence non-Lewis 0.11450 ( 0.8808%) Rydberg non-Lewis 0.02093 ( 0.1610%) ------------------------------- Total unit 1 13.00000 (100.0000%) Charge unit 1 -1.00000 NATURAL RESONANCE THEORY ANALYSIS, alpha spin: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C2v symmetry, 4 symmetry operator(s), 4 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.06906151 1 1 0 10 0 0.500 0.500 2 9/9 0.06637449 9 28 0 0 0 0.052 0.033 QPNRT(9/9): D(0)=0.06906151; D(w)=0.06637449; dbmax=0.052; dbrms=0.033 Timing(sec): search=0.05; Gram matrix=0.00; minimize=0.00; other=0.10 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 ---- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 1 1 1 2. C 1 2 1 0 0 0 0 0 0 3. C 0 1 0 1 1 1 0 0 0 4. H 0 0 1 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 7. H 1 0 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 73.37 2 5.22 C 1- C 2, ( C 1- H 8), ( C 2), H 8 3 5.22 C 2- C 3, ( C 3- H 6), ( C 2), H 6 4 5.22 C 2- C 3, ( C 3- H 5), ( C 2), H 5 5 5.22 C 1- C 2, ( C 1- H 9), ( C 2), H 9 6 1.45 ( C 1- C 2), C 2- C 3, ( C 3- H 4), H 4 7 1.45 C 1- C 2, ( C 1- H 7), ( C 2- C 3), H 7 8 1.43 ( C 1- C 2), C 2- C 3, ( C 3- H 4), C 1 9 1.43 C 1- C 2, ( C 1- H 7), ( C 2- C 3), C 3 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0071 0.5522 0.0000 0.0000 0.0000 0.0000 0.4856 0.4739 0.4739 c --- 0.4655 0.0000 0.0000 0.0000 0.0000 0.3701 0.3764 0.3764 i --- 0.0867 0.0000 0.0000 0.0000 0.0000 0.1155 0.0975 0.0975 2. C t 0.5522 0.8956 0.5522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.4655 --- 0.4655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0867 --- 0.0867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.5522 0.0071 0.4856 0.4739 0.4739 0.0000 0.0000 0.0000 c 0.0000 0.4655 --- 0.3701 0.3764 0.3764 0.0000 0.0000 0.0000 i 0.0000 0.0867 --- 0.1155 0.0975 0.0975 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.4856 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.3701 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1155 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.4739 0.0000 0.0261 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.3764 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0975 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.4739 0.0000 0.0000 0.0261 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.3764 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0975 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.4856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 0.0000 0.0000 c 0.3701 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.1155 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.4739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 0.0000 c 0.3764 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.4739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 c 0.3764 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 1.9856 1.5884 0.3972 3.9855 2. C 1.1044 0.9310 0.1734 4.0000 3. C 1.9856 1.5884 0.3972 3.9855 4. H 0.4856 0.3701 0.1155 0.9857 5. H 0.4739 0.3764 0.0975 1.0000 6. H 0.4739 0.3764 0.0975 1.0000 7. H 0.4856 0.3701 0.1155 0.9857 8. H 0.4739 0.3764 0.0975 1.0000 9. H 0.4739 0.3764 0.0975 1.0000 $NRTSTRA STR ! Wgt=73.37%; rhoNL=0.13543; D(0)=0.06906 LONE 2 2 END BOND S 1 2 S 1 7 S 1 8 S 1 9 S 2 3 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=5.22%; rhoNL=0.72421; D(0)=0.15946 LONE 2 1 8 1 END BOND D 1 2 S 1 7 S 1 9 S 2 3 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=5.22%; rhoNL=0.72421; D(0)=0.15946 LONE 2 1 6 1 END BOND S 1 2 S 1 7 S 1 8 S 1 9 D 2 3 S 3 4 S 3 5 END END STR ! Wgt=5.22%; rhoNL=0.72421; D(0)=0.15946 LONE 2 1 5 1 END BOND S 1 2 S 1 7 S 1 8 S 1 9 D 2 3 S 3 4 S 3 6 END END STR ! Wgt=5.22%; rhoNL=0.72421; D(0)=0.15946 LONE 2 1 9 1 END BOND D 1 2 S 1 7 S 1 8 S 2 3 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=1.45%; rhoNL=1.10844; D(0)=0.19726 LONE 2 2 4 1 END BOND S 1 7 S 1 8 S 1 9 D 2 3 S 3 5 S 3 6 END END STR ! Wgt=1.45%; rhoNL=1.10844; D(0)=0.19726 LONE 2 2 7 1 END BOND D 1 2 S 1 8 S 1 9 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=1.43%; rhoNL=0.96116; D(0)=0.18369 LONE 1 1 2 2 END BOND S 1 7 S 1 8 S 1 9 D 2 3 S 3 5 S 3 6 END END STR ! Wgt=1.43%; rhoNL=0.96116; D(0)=0.18369 LONE 2 2 3 1 END BOND D 1 2 S 1 8 S 1 9 S 3 4 S 3 5 S 3 6 END END $END *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.00000 -10.18752 2 C 1 s Val( 2s) 0.57549 -0.20261 3 C 1 s Ryd( 3s) 0.00019 1.23087 4 C 1 s Ryd( 4s) 0.00000 4.22456 5 C 1 px Val( 2p) 0.63567 -0.09137 6 C 1 px Ryd( 3p) 0.00008 0.64911 7 C 1 py Val( 2p) 0.59955 -0.07828 8 C 1 py Ryd( 3p) 0.00017 0.54762 9 C 1 pz Val( 2p) 0.62251 -0.08727 10 C 1 pz Ryd( 3p) 0.00084 0.62919 11 C 1 dxy Ryd( 3d) 0.00001 1.78957 12 C 1 dxz Ryd( 3d) 0.00057 2.13532 13 C 1 dyz Ryd( 3d) 0.00054 2.17022 14 C 1 dx2y2 Ryd( 3d) 0.00054 2.20464 15 C 1 dz2 Ryd( 3d) 0.00009 1.84317 16 C 2 s Cor( 1s) 1.00000 -10.16938 17 C 2 s Val( 2s) 0.43049 -0.10430 18 C 2 s Ryd( 3s) 0.00037 0.99708 19 C 2 s Ryd( 4s) 0.00001 4.21980 20 C 2 px Val( 2p) 0.05711 0.03104 21 C 2 px Ryd( 3p) 0.00080 0.68645 22 C 2 py Val( 2p) 0.43677 0.10987 23 C 2 py Ryd( 3p) 0.00168 0.74392 24 C 2 pz Val( 2p) 0.07478 0.03886 25 C 2 pz Ryd( 3p) 0.00078 0.67208 26 C 2 dxy Ryd( 3d) 0.00011 2.01831 27 C 2 dxz Ryd( 3d) 0.00010 1.88404 28 C 2 dyz Ryd( 3d) 0.00053 2.30761 29 C 2 dx2y2 Ryd( 3d) 0.00064 2.37317 30 C 2 dz2 Ryd( 3d) 0.00015 1.99409 31 C 3 s Cor( 1s) 1.00000 -10.18752 32 C 3 s Val( 2s) 0.57549 -0.20261 33 C 3 s Ryd( 3s) 0.00019 1.23087 34 C 3 s Ryd( 4s) 0.00000 4.22456 35 C 3 px Val( 2p) 0.63567 -0.09137 36 C 3 px Ryd( 3p) 0.00008 0.64911 37 C 3 py Val( 2p) 0.59955 -0.07828 38 C 3 py Ryd( 3p) 0.00017 0.54762 39 C 3 pz Val( 2p) 0.62251 -0.08727 40 C 3 pz Ryd( 3p) 0.00084 0.62919 41 C 3 dxy Ryd( 3d) 0.00001 1.78957 42 C 3 dxz Ryd( 3d) 0.00057 2.13532 43 C 3 dyz Ryd( 3d) 0.00054 2.17022 44 C 3 dx2y2 Ryd( 3d) 0.00054 2.20464 45 C 3 dz2 Ryd( 3d) 0.00009 1.84317 46 H 4 s Val( 1s) 0.36152 0.10691 47 H 4 s Ryd( 2s) 0.00032 0.65587 48 H 5 s Val( 1s) 0.34965 0.09968 49 H 5 s Ryd( 2s) 0.00022 0.66205 50 H 6 s Val( 1s) 0.34965 0.09968 51 H 6 s Ryd( 2s) 0.00022 0.66205 52 H 7 s Val( 1s) 0.36152 0.10691 53 H 7 s Ryd( 2s) 0.00032 0.65587 54 H 8 s Val( 1s) 0.34965 0.09968 55 H 8 s Ryd( 2s) 0.00022 0.66205 56 H 9 s Val( 1s) 0.34965 0.09968 57 H 9 s Ryd( 2s) 0.00022 0.66205 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.43627 1.00000 2.43323 0.00305 3.43627 C 2 0.99568 1.00000 0.99915 0.00517 2.00432 C 3 -0.43627 1.00000 2.43323 0.00305 3.43627 H 4 0.13817 0.00000 0.36152 0.00032 0.36183 H 5 0.15013 0.00000 0.34965 0.00022 0.34987 H 6 0.15013 0.00000 0.34965 0.00022 0.34987 H 7 0.13817 0.00000 0.36152 0.00032 0.36183 H 8 0.15013 0.00000 0.34965 0.00022 0.34987 H 9 0.15013 0.00000 0.34965 0.00022 0.34987 ==================================================================== * Total * 1.00000 2.99999 7.98725 0.01275 11.00000 Natural Population --------------------------------------------------------- Core 2.99999 ( 99.9997% of 3) Valence 7.98725 ( 99.8407% of 8) Natural Minimal Basis 10.98725 ( 99.8841% of 11) Natural Rydberg Basis 0.01275 ( 0.1159% of 11) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.58)2p( 1.86) C 2 [core]2s( 0.43)2p( 0.57) C 3 [core]2s( 0.58)2p( 1.86) H 4 1s( 0.36) H 5 1s( 0.35) H 6 1s( 0.35) H 7 1s( 0.36) H 8 1s( 0.35) H 9 1s( 0.35) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 10.87166 0.12834 3 8 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals The molecular units found in the alpha and beta manifolds are inequivalent. For labelling purposes, the molecular units of the beta system will be used. ------------------------------------------------------- Core 2.99999 (100.000% of 3) Valence Lewis 7.87167 ( 98.396% of 8) ================== ============================= Total Lewis 10.87166 ( 98.833% of 11) ----------------------------------------------------- Valence non-Lewis 0.12448 ( 1.132% of 11) Rydberg non-Lewis 0.00387 ( 0.035% of 11) ================== ============================= Total non-Lewis 0.12834 ( 1.167% of 11) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) 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. (1.00000) 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. (1.00000) 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. (0.99796) BD ( 1) C 1- C 2 ( 55.59%) 0.7456* C 1 s( 28.28%)p 2.53( 71.64%)d 0.00( 0.08%) 0.0000 0.5316 -0.0131 0.0002 0.0000 0.0000 -0.7654 -0.0088 0.3611 0.0107 0.0000 0.0000 -0.0188 -0.0193 -0.0054 ( 44.41%) 0.6664* C 2 s( 47.59%)p 1.10( 52.29%)d 0.00( 0.12%) 0.0000 0.6897 -0.0161 -0.0003 0.0000 0.0000 0.7057 0.0390 -0.1524 -0.0129 0.0000 0.0000 -0.0223 -0.0260 -0.0071 5. (0.98613) BD ( 1) C 1- H 7 ( 63.44%) 0.7965* C 1 s( 22.66%)p 3.41( 77.27%)d 0.00( 0.07%) 0.0000 0.4760 0.0061 0.0001 0.0000 0.0000 0.6226 0.0012 0.6204 -0.0120 0.0000 0.0000 0.0222 -0.0106 0.0103 ( 36.56%) 0.6047* H 7 s(100.00%) 1.0000 0.0008 6. (0.97588) BD ( 1) C 1- H 8 ( 64.21%) 0.8013* C 1 s( 24.54%)p 3.07( 75.39%)d 0.00( 0.07%) 0.0000 0.4954 0.0054 -0.0002 0.7067 -0.0076 0.1116 0.0065 -0.4918 0.0030 0.0021 -0.0212 -0.0023 0.0143 -0.0019 ( 35.79%) 0.5983* H 8 s(100.00%) 0.9999 0.0144 7. (0.97588) BD ( 1) C 1- H 9 ( 64.21%) 0.8013* C 1 s( 24.54%)p 3.07( 75.39%)d 0.00( 0.07%) 0.0000 0.4954 0.0054 -0.0002 -0.7067 0.0076 0.1116 0.0065 -0.4918 0.0030 -0.0021 0.0212 -0.0023 0.0143 -0.0019 ( 35.79%) 0.5983* H 9 s(100.00%) 0.9999 0.0144 8. (0.99796) BD ( 1) C 2- C 3 ( 44.41%) 0.6664* C 2 s( 47.59%)p 1.10( 52.29%)d 0.00( 0.12%) 0.0000 0.6897 -0.0161 -0.0003 0.0000 0.0000 -0.7057 -0.0390 -0.1524 -0.0129 0.0000 0.0000 0.0223 -0.0260 -0.0071 ( 55.59%) 0.7456* C 3 s( 28.28%)p 2.53( 71.64%)d 0.00( 0.08%) 0.0000 0.5316 -0.0131 0.0002 0.0000 0.0000 0.7654 0.0088 0.3611 0.0107 0.0000 0.0000 0.0188 -0.0193 -0.0054 9. (0.98613) BD ( 1) C 3- H 4 ( 63.44%) 0.7965* C 3 s( 22.66%)p 3.41( 77.27%)d 0.00( 0.07%) 0.0000 0.4760 0.0061 0.0001 0.0000 0.0000 -0.6226 -0.0012 0.6204 -0.0120 0.0000 0.0000 -0.0222 -0.0106 0.0103 ( 36.56%) 0.6047* H 4 s(100.00%) 1.0000 0.0008 10. (0.97588) BD ( 1) C 3- H 5 ( 64.21%) 0.8013* C 3 s( 24.54%)p 3.07( 75.39%)d 0.00( 0.07%) 0.0000 0.4954 0.0054 -0.0002 -0.7067 0.0076 -0.1116 -0.0065 -0.4918 0.0030 0.0021 0.0212 0.0023 0.0143 -0.0019 ( 35.79%) 0.5983* H 5 s(100.00%) 0.9999 0.0144 11. (0.97588) BD ( 1) C 3- H 6 ( 64.21%) 0.8013* C 3 s( 24.54%)p 3.07( 75.39%)d 0.00( 0.07%) 0.0000 0.4954 0.0054 -0.0002 0.7067 -0.0076 -0.1116 -0.0065 -0.4918 0.0030 -0.0021 -0.0212 0.0023 0.0143 -0.0019 ( 35.79%) 0.5983* H 6 s(100.00%) 0.9999 0.0144 ---------------- non-Lewis ---------------------------------------------------- 12. (0.05802) LV ( 1) C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9922 0.1178 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0000 13. (0.05641) LV ( 2) C 2 s( 4.67%)p20.37( 95.08%)d 0.05( 0.25%) 0.0000 0.2152 0.0185 -0.0024 0.0000 0.0000 0.0000 0.0000 0.9719 0.0795 0.0000 0.0000 0.0000 -0.0266 -0.0421 14. (0.00216) BD*( 1) C 1- C 2 ( 44.41%) 0.6664* C 1 s( 28.28%)p 2.53( 71.64%)d 0.00( 0.08%) 0.0000 -0.5316 0.0131 -0.0002 0.0000 0.0000 0.7654 0.0088 -0.3611 -0.0107 0.0000 0.0000 0.0188 0.0193 0.0054 ( 55.59%) -0.7456* C 2 s( 47.59%)p 1.10( 52.29%)d 0.00( 0.12%) 0.0000 -0.6897 0.0161 0.0003 0.0000 0.0000 -0.7057 -0.0390 0.1524 0.0129 0.0000 0.0000 0.0223 0.0260 0.0071 15. (0.00154) BD*( 1) C 1- H 7 ( 36.56%) 0.6047* C 1 s( 22.66%)p 3.41( 77.27%)d 0.00( 0.07%) 0.0000 -0.4760 -0.0061 -0.0001 0.0000 0.0000 -0.6226 -0.0012 -0.6204 0.0120 0.0000 0.0000 -0.0222 0.0106 -0.0103 ( 63.44%) -0.7965* H 7 s(100.00%) -1.0000 -0.0008 16. (0.00066) BD*( 1) C 1- H 8 ( 35.79%) 0.5983* C 1 s( 24.54%)p 3.07( 75.39%)d 0.00( 0.07%) 0.0000 -0.4954 -0.0054 0.0002 -0.7067 0.0076 -0.1116 -0.0065 0.4918 -0.0030 -0.0021 0.0212 0.0023 -0.0143 0.0019 ( 64.21%) -0.8013* H 8 s(100.00%) -0.9999 -0.0144 17. (0.00066) BD*( 1) C 1- H 9 ( 35.79%) 0.5983* C 1 s( 24.54%)p 3.07( 75.39%)d 0.00( 0.07%) 0.0000 -0.4954 -0.0054 0.0002 0.7067 -0.0076 -0.1116 -0.0065 0.4918 -0.0030 0.0021 -0.0212 0.0023 -0.0143 0.0019 ( 64.21%) -0.8013* H 9 s(100.00%) -0.9999 -0.0144 18. (0.00216) BD*( 1) C 2- C 3 ( 55.59%) 0.7456* C 2 s( 47.59%)p 1.10( 52.29%)d 0.00( 0.12%) 0.0000 0.6897 -0.0161 -0.0003 0.0000 0.0000 -0.7057 -0.0390 -0.1524 -0.0129 0.0000 0.0000 0.0223 -0.0260 -0.0071 ( 44.41%) -0.6664* C 3 s( 28.28%)p 2.53( 71.64%)d 0.00( 0.08%) 0.0000 0.5316 -0.0131 0.0002 0.0000 0.0000 0.7654 0.0088 0.3611 0.0107 0.0000 0.0000 0.0188 -0.0193 -0.0054 19. (0.00154) BD*( 1) C 3- H 4 ( 36.56%) 0.6047* C 3 s( 22.66%)p 3.41( 77.27%)d 0.00( 0.07%) 0.0000 -0.4760 -0.0061 -0.0001 0.0000 0.0000 0.6226 0.0012 -0.6204 0.0120 0.0000 0.0000 0.0222 0.0106 -0.0103 ( 63.44%) -0.7965* H 4 s(100.00%) -1.0000 -0.0008 20. (0.00066) BD*( 1) C 3- H 5 ( 35.79%) 0.5983* C 3 s( 24.54%)p 3.07( 75.39%)d 0.00( 0.07%) 0.0000 -0.4954 -0.0054 0.0002 0.7067 -0.0076 0.1116 0.0065 0.4918 -0.0030 -0.0021 -0.0212 -0.0023 -0.0143 0.0019 ( 64.21%) -0.8013* H 5 s(100.00%) -0.9999 -0.0144 21. (0.00066) BD*( 1) C 3- H 6 ( 35.79%) 0.5983* C 3 s( 24.54%)p 3.07( 75.39%)d 0.00( 0.07%) 0.0000 -0.4954 -0.0054 0.0002 -0.7067 0.0076 0.1116 0.0065 0.4918 -0.0030 0.0021 0.0212 -0.0023 -0.0143 0.0019 ( 64.21%) -0.8013* H 6 s(100.00%) -0.9999 -0.0144 22. (0.00070) RY ( 1) C 1 s( 2.01%)p48.29( 96.87%)d 0.56( 1.12%) 0.0000 0.0031 0.1251 0.0663 0.0000 0.0000 -0.0159 -0.1388 -0.0098 -0.9742 0.0000 0.0000 0.0623 -0.0857 -0.0034 23. (0.00010) RY ( 2) C 1 s( 24.61%)p 2.52( 62.00%)d 0.54( 13.40%) 0.0000 -0.0027 0.4881 -0.0881 0.0000 0.0000 -0.0081 0.7826 0.0145 -0.0849 0.0000 0.0000 -0.3429 0.0893 0.0918 24. (0.00001) RY ( 3) C 1 s( 0.00%)p 1.00( 25.25%)d 2.96( 74.75%) 25. (0.00000) RY ( 4) C 1 s( 55.48%)p 0.12( 6.55%)d 0.68( 37.97%) 26. (0.00000) RY ( 5) C 1 s( 68.15%)p 0.09( 6.03%)d 0.38( 25.82%) 27. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 73.01%)d 0.37( 26.99%) 28. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 1.84%)d53.49( 98.16%) 29. (0.00000) RY ( 8) C 1 s( 6.87%)p 2.04( 14.03%)d11.51( 79.09%) 30. (0.00000) RY ( 9) C 1 s( 40.34%)p 0.34( 13.78%)d 1.14( 45.88%) 31. (0.00000) RY (10) C 1 s( 2.51%)p 0.38( 0.95%)d38.41( 96.53%) 32. (0.00044) RY ( 1) C 2 s( 0.00%)p 1.00( 96.46%)d 0.04( 3.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0483 0.9810 0.0000 0.0000 0.0000 0.0000 0.1881 0.0000 0.0000 33. (0.00039) RY ( 2) C 2 s( 29.67%)p 2.34( 69.33%)d 0.03( 1.00%) 0.0000 0.0106 0.5329 -0.1123 0.0000 0.0000 0.0000 0.0000 0.0592 -0.8305 0.0000 0.0000 0.0000 -0.0094 0.0996 34. (0.00011) RY ( 3) 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 1.0000 0.0000 0.0000 0.0000 0.0000 35. (0.00011) RY ( 4) C 2 s( 0.00%)p 1.00( 3.64%)d26.50( 96.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0413 -0.1862 0.0000 0.0000 0.0000 0.0000 0.9816 0.0000 0.0000 36. (0.00000) RY ( 5) C 2 s( 63.38%)p 0.23( 14.32%)d 0.35( 22.30%) 37. (0.00000) RY ( 6) C 2 s( 0.00%)p 1.00(100.00%) 38. (0.00000) RY ( 7) C 2 s( 80.03%)p 0.17( 13.86%)d 0.08( 6.11%) 39. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 40. (0.00000) RY ( 9) C 2 s( 21.21%)p 0.07( 1.48%)d 3.64( 77.31%) 41. (0.00000) RY (10) C 2 s( 5.86%)p 0.21( 1.25%)d15.84( 92.89%) 42. (0.00070) RY ( 1) C 3 s( 2.01%)p48.29( 96.87%)d 0.56( 1.12%) 0.0000 0.0031 0.1251 0.0663 0.0000 0.0000 0.0159 0.1388 -0.0098 -0.9742 0.0000 0.0000 -0.0623 -0.0857 -0.0034 43. (0.00010) RY ( 2) C 3 s( 24.61%)p 2.52( 62.00%)d 0.54( 13.40%) 0.0000 -0.0027 0.4881 -0.0881 0.0000 0.0000 0.0081 -0.7826 0.0145 -0.0849 0.0000 0.0000 0.3429 0.0893 0.0918 44. (0.00001) RY ( 3) C 3 s( 0.00%)p 1.00( 25.25%)d 2.96( 74.75%) 45. (0.00000) RY ( 4) C 3 s( 55.48%)p 0.12( 6.55%)d 0.68( 37.97%) 46. (0.00000) RY ( 5) C 3 s( 68.15%)p 0.09( 6.03%)d 0.38( 25.82%) 47. (0.00000) RY ( 6) C 3 s( 0.00%)p 1.00( 73.01%)d 0.37( 26.99%) 48. (0.00000) RY ( 7) C 3 s( 0.00%)p 1.00( 1.84%)d53.49( 98.16%) 49. (0.00000) RY ( 8) C 3 s( 6.87%)p 2.04( 14.03%)d11.51( 79.09%) 50. (0.00000) RY ( 9) C 3 s( 40.34%)p 0.34( 13.78%)d 1.14( 45.88%) 51. (0.00000) RY (10) C 3 s( 2.51%)p 0.38( 0.95%)d38.41( 96.53%) 52. (0.00031) RY ( 1) H 4 s(100.00%) -0.0008 1.0000 53. (0.00013) RY ( 1) H 5 s(100.00%) -0.0144 0.9999 54. (0.00013) RY ( 1) H 6 s(100.00%) -0.0144 0.9999 55. (0.00031) RY ( 1) H 7 s(100.00%) -0.0008 1.0000 56. (0.00013) RY ( 1) H 8 s(100.00%) -0.0144 0.9999 57. (0.00013) RY ( 1) H 9 s(100.00%) -0.0144 0.9999 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 66.8 270.0 63.9 270.0 2.9 104.6 90.0 8.7 6. BD ( 1) C 1- H 8 125.0 11.7 124.4 8.8 2.5 -- -- -- 7. BD ( 1) C 1- H 9 125.0 168.3 124.4 171.2 2.5 -- -- -- 8. BD ( 1) C 2- C 3 113.2 270.0 104.6 270.0 8.7 63.9 90.0 2.9 10. BD ( 1) C 3- H 5 125.0 191.7 124.4 188.8 2.5 -- -- -- 11. BD ( 1) C 3- H 6 125.0 348.3 124.4 351.2 2.5 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 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 15. BD*( 1) C 1- H 7 0.39 0.99 0.025 4. BD ( 1) C 1- C 2 19. BD*( 1) C 3- H 4 0.25 0.99 0.020 4. BD ( 1) C 1- C 2 42. RY ( 1) C 3 0.55 1.25 0.033 5. BD ( 1) C 1- H 7 13. LV ( 2) C 2 2.37 0.49 0.043 5. BD ( 1) C 1- H 7 18. BD*( 1) C 2- C 3 1.24 0.95 0.043 5. BD ( 1) C 1- H 7 33. RY ( 2) C 2 0.31 1.21 0.024 6. BD ( 1) C 1- H 8 12. LV ( 1) C 2 3.86 0.52 0.057 6. BD ( 1) C 1- H 8 13. LV ( 2) C 2 2.69 0.49 0.046 6. BD ( 1) C 1- H 8 14. BD*( 1) C 1- C 2 0.26 0.95 0.020 7. BD ( 1) C 1- H 9 12. LV ( 1) C 2 3.86 0.52 0.057 7. BD ( 1) C 1- H 9 13. LV ( 2) C 2 2.69 0.49 0.046 7. BD ( 1) C 1- H 9 14. BD*( 1) C 1- C 2 0.26 0.95 0.020 8. BD ( 1) C 2- C 3 15. BD*( 1) C 1- H 7 0.25 0.99 0.020 8. BD ( 1) C 2- C 3 19. BD*( 1) C 3- H 4 0.39 0.99 0.025 8. BD ( 1) C 2- C 3 22. RY ( 1) C 1 0.55 1.25 0.033 9. BD ( 1) C 3- H 4 13. LV ( 2) C 2 2.37 0.49 0.043 9. BD ( 1) C 3- H 4 14. BD*( 1) C 1- C 2 1.24 0.95 0.043 9. BD ( 1) C 3- H 4 33. RY ( 2) C 2 0.31 1.21 0.024 10. BD ( 1) C 3- H 5 12. LV ( 1) C 2 3.86 0.52 0.057 10. BD ( 1) C 3- H 5 13. LV ( 2) C 2 2.69 0.49 0.046 10. BD ( 1) C 3- H 5 18. BD*( 1) C 2- C 3 0.26 0.95 0.020 11. BD ( 1) C 3- H 6 12. LV ( 1) C 2 3.86 0.52 0.057 11. BD ( 1) C 3- H 6 13. LV ( 2) C 2 2.69 0.49 0.046 11. BD ( 1) C 3- H 6 18. BD*( 1) C 2- C 3 0.26 0.95 0.020 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H6) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.00000 -10.18752 2. CR ( 1) C 2 1.00000 -10.16938 3. CR ( 1) C 3 1.00000 -10.18752 4. BD ( 1) C 1- C 2 0.99796 -0.53922 42(v),15(g),19(v) 5. BD ( 1) C 1- H 7 0.98613 -0.46224 13(v),18(v),33(v) 6. BD ( 1) C 1- H 8 0.97588 -0.46107 12(v),13(v),14(g) 7. BD ( 1) C 1- H 9 0.97588 -0.46107 12(v),13(v),14(g) 8. BD ( 1) C 2- C 3 0.99796 -0.53922 22(v),19(g),15(v) 9. BD ( 1) C 3- H 4 0.98613 -0.46224 13(v),14(v),33(v) 10. BD ( 1) C 3- H 5 0.97588 -0.46107 12(v),13(v),18(g) 11. BD ( 1) C 3- H 6 0.97588 -0.46107 12(v),13(v),18(g) ------ non-Lewis ---------------------------------- 12. LV ( 1) C 2 0.05802 0.06106 13. LV ( 2) C 2 0.05641 0.03245 14. BD*( 1) C 1- C 2 0.00216 0.48623 15. BD*( 1) C 1- H 7 0.00154 0.45252 16. BD*( 1) C 1- H 8 0.00066 0.44635 17. BD*( 1) C 1- H 9 0.00066 0.44635 18. BD*( 1) C 2- C 3 0.00216 0.48623 19. BD*( 1) C 3- H 4 0.00154 0.45252 20. BD*( 1) C 3- H 5 0.00066 0.44635 21. BD*( 1) C 3- H 6 0.00066 0.44635 22. RY ( 1) C 1 0.00070 0.70886 23. RY ( 2) C 1 0.00010 0.92607 24. RY ( 3) C 1 0.00001 1.57281 25. RY ( 4) C 1 0.00000 1.70173 26. RY ( 5) C 1 0.00000 2.94368 27. RY ( 6) C 1 0.00000 0.92495 28. RY ( 7) C 1 0.00000 2.07268 29. RY ( 8) C 1 0.00000 2.00890 30. RY ( 9) C 1 0.00000 2.56489 31. RY (10) C 1 0.00000 1.98378 32. RY ( 1) C 2 0.00044 0.81745 33. RY ( 2) C 2 0.00039 0.74861 34. RY ( 3) C 2 0.00011 2.01831 35. RY ( 4) C 2 0.00011 2.22066 36. RY ( 5) C 2 0.00000 2.76527 37. RY ( 6) C 2 0.00000 0.65689 38. RY ( 7) C 2 0.00000 1.99708 39. RY ( 8) C 2 0.00000 1.88358 40. RY ( 9) C 2 0.00000 2.67334 41. RY (10) C 2 0.00000 2.04152 42. RY ( 1) C 3 0.00070 0.70886 43. RY ( 2) C 3 0.00010 0.92607 44. RY ( 3) C 3 0.00001 1.57281 45. RY ( 4) C 3 0.00000 1.70173 46. RY ( 5) C 3 0.00000 2.94367 47. RY ( 6) C 3 0.00000 0.92495 48. RY ( 7) C 3 0.00000 2.07268 49. RY ( 8) C 3 0.00000 2.00890 50. RY ( 9) C 3 0.00000 2.56489 51. RY (10) C 3 0.00000 1.98378 52. RY ( 1) H 4 0.00031 0.65537 53. RY ( 1) H 5 0.00013 0.65365 54. RY ( 1) H 6 0.00013 0.65365 55. RY ( 1) H 7 0.00031 0.65537 56. RY ( 1) H 8 0.00013 0.65365 57. RY ( 1) H 9 0.00013 0.65365 ------------------------------- Total Lewis 10.87166 ( 98.8332%) Valence non-Lewis 0.12448 ( 1.1316%) Rydberg non-Lewis 0.00387 ( 0.0352%) ------------------------------- Total unit 1 11.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE ALPHA LONE 2 2 END BOND S 1 2 S 1 7 S 1 8 S 1 9 S 2 3 S 3 4 S 3 5 S 3 6 END END BETA BOND S 1 2 S 1 7 S 1 8 S 1 9 S 2 3 S 3 4 S 3 5 S 3 6 END END $END NATURAL RESONANCE THEORY ANALYSIS, beta spin: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C2v symmetry, 4 symmetry operator(s), 4 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.06723692 1 1 0 8 0 0.500 0.500 2 7/7 0.06453641 7 8 -2 0 0 0.096 0.056 QPNRT(7/7): D(0)=0.06723692; D(w)=0.06453641; dbmax=0.096; dbrms=0.056 Timing(sec): search=0.03; Gram matrix=0.00; minimize=0.00; other=0.07 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 ---- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 0 0 0 3. C 0 1 0 1 1 1 0 0 0 4. H 0 0 1 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 7. H 1 0 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 61.56 2 7.56 C 1- C 2, ( C 1- H 8) 3 7.56 C 2- C 3, ( C 3- H 6) 4 7.56 C 2- C 3, ( C 3- H 5) 5 7.56 C 1- C 2, ( C 1- H 9) 6 4.10 C 1- C 2, ( C 1- H 7) 7 4.10 C 2- C 3, ( C 3- H 4) --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.5961 0.0000 0.0000 0.0000 0.0000 0.4795 0.4622 0.4622 c --- 0.4508 0.0000 0.0000 0.0000 0.0000 0.3506 0.3309 0.3309 i --- 0.1453 0.0000 0.0000 0.0000 0.0000 0.1289 0.1313 0.1313 2. C t 0.5961 0.0000 0.5961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.4508 --- 0.4508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1453 --- 0.1453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.5961 0.0000 0.4795 0.4622 0.4622 0.0000 0.0000 0.0000 c 0.0000 0.4508 --- 0.3506 0.3309 0.3309 0.0000 0.0000 0.0000 i 0.0000 0.1453 --- 0.1289 0.1313 0.1313 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.4795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.3506 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1289 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.4622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.3309 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1313 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.4622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.3309 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1313 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.4795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3506 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.1289 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.4622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.1313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.4622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.1313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 2.0000 1.4632 0.5368 4.0000 2. C 1.1922 0.9016 0.2905 2.3844 3. C 2.0000 1.4632 0.5368 4.0000 4. H 0.4795 0.3506 0.1289 0.9590 5. H 0.4622 0.3309 0.1313 0.9244 6. H 0.4622 0.3309 0.1313 0.9244 7. H 0.4795 0.3506 0.1289 0.9590 8. H 0.4622 0.3309 0.1313 0.9244 9. H 0.4622 0.3309 0.1313 0.9244 Natural Bond Order (total): Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0071 1.1483 0.0000 0.0000 0.0000 0.0000 0.9651 0.9361 0.9361 2. C 1.1483 0.8956 1.1483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C 0.0000 1.1483 0.0071 0.9651 0.9361 0.9361 0.0000 0.0000 0.0000 4. H 0.0000 0.0000 0.9651 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 5. H 0.0000 0.0000 0.9361 0.0000 0.0261 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.9361 0.0000 0.0000 0.0261 0.0000 0.0000 0.0000 7. H 0.9651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 0.0000 0.0000 8. H 0.9361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 0.0000 9. H 0.9361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 Natural Atomic Valencies and Electron Counts (total): Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9856 3.0516 0.9340 7.9855 2. C 2.2966 1.8327 0.4639 6.3844 3. C 3.9856 3.0516 0.9340 7.9855 4. H 0.9651 0.7207 0.2444 1.9447 5. H 0.9361 0.7073 0.2288 1.9244 6. H 0.9361 0.7073 0.2288 1.9244 7. H 0.9651 0.7207 0.2444 1.9447 8. H 0.9361 0.7073 0.2288 1.9244 9. H 0.9361 0.7073 0.2288 1.9244 $NRTSTRB STR ! Wgt=61.56%; rhoNL=0.12834; D(0)=0.06724 BOND S 1 2 S 1 7 S 1 8 S 1 9 S 2 3 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=7.56%; rhoNL=0.45403; D(0)=0.12629 BOND D 1 2 S 1 7 S 1 9 S 2 3 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=7.56%; rhoNL=0.45403; D(0)=0.12629 BOND S 1 2 S 1 7 S 1 8 S 1 9 D 2 3 S 3 4 S 3 5 END END STR ! Wgt=7.56%; rhoNL=0.45403; D(0)=0.12629 BOND S 1 2 S 1 7 S 1 8 S 1 9 D 2 3 S 3 4 S 3 6 END END STR ! Wgt=7.56%; rhoNL=0.45403; D(0)=0.12629 BOND D 1 2 S 1 7 S 1 8 S 2 3 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=4.10%; rhoNL=0.47700; D(0)=0.12944 BOND D 1 2 S 1 8 S 1 9 S 2 3 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=4.10%; rhoNL=0.47700; D(0)=0.12944 BOND S 1 2 S 1 7 S 1 8 S 1 9 D 2 3 S 3 5 S 3 6 END END $END NBO analysis completed in 0.52 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 51513004 words (393.01 MB) Maximum scratch memory used by G16NBO was 14990 words (0.11 MB) Opening RunExU unformatted file "/scratch/webmo-13362/426816/Gau-29304.EUF" Read unf file /scratch/webmo-13362/426816/Gau-29304.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C3H6 triplet carbene C2v NAtoms= 9 NBasis= 57 NBsUse= 57 ICharg= 0 Multip= 3 NE= 24 Len12L=8 Len4L=8 IOpCl= 1 ICGU=112 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 9 LenBuf= 2048 NRI=1 N= 9 Recovered energy= -117.801633801 dipole= 0.000000000000 0.000000000000 -0.258404712142 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\UB3LYP\6-31G(d)\C3H6(3)\BESSELMAN\27-Oct-2019\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C3H6 triplet carbene C2v\\0,3\C\C,1,1.472363889\C,2,1.472363889,1,133 .5147894\H,3,1.097612441,2,111.3389283,1,180.,0\H,3,1.105209596,2,112. 2566742,1,-60.08331701,0\H,3,1.105209596,2,112.2566742,1,60.08331701,0 \H,1,1.097612441,2,111.3389283,3,180.,0\H,1,1.105209596,2,112.2566742, 3,-60.08331701,0\H,1,1.105209596,2,112.2566742,3,60.08331701,0\\Versio n=ES64L-G16RevC.01\State=3-B1\HF=-117.8016338\S2=2.006342\S2-1=0.\S2A= 2.00002\RMSD=4.892e-09\Dipole=0.2374331,0.,-0.101973\Quadrupole=-0.360 3161,-0.3739896,0.7343057,0.,0.5764473,0.\PG=C02V [C2(C1),SGV(C2H2),X( H4)]\\@ The archive entry for this job was punched. Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 7.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 27 05:43:30 2019.