Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610699/Gau-4017.inp" -scrdir="/scratch/webmo-5066/610699/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4018. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=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=2/1,7; 99/5=1,9=1/99; ------ C4H4O2 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 3 B6 2 A5 1 D4 0 O 2 B7 3 A6 4 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.53707 B2 1.35811 B3 1.34272 B4 1.34587 B5 0.97161 B6 1.10154 B7 1.20432 B8 1.11503 B9 1.11503 A1 90.99385 A2 95.02248 A3 133.85859 A4 107.68602 A5 134.9813 A6 134.83832 A7 113.60107 A8 113.60107 D1 0. D2 -180. D3 0. D4 -180. D5 -180. D6 112.44613 D7 -112.44613 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 1.537068 3 6 0 1.357907 0.000000 1.560625 4 6 0 1.498640 -0.000000 0.225297 5 8 0 2.561480 -0.000000 -0.600382 6 1 0 3.362477 -0.000000 -0.050454 7 1 0 2.122929 0.000000 2.353176 8 8 0 -0.863860 0.000000 2.376192 9 1 0 -0.390125 -0.944355 -0.446421 10 1 0 -0.390125 0.944355 -0.446421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537068 0.000000 3 C 2.068686 1.358111 0.000000 4 C 1.515480 1.991649 1.342723 0.000000 5 O 2.630900 3.336146 2.473568 1.345873 0.000000 6 H 3.362855 3.718397 2.571745 1.884125 0.971605 7 H 3.169269 2.274392 1.101543 2.217567 2.985939 8 O 2.528348 1.204319 2.366728 3.194958 4.537945 9 H 1.115031 2.231195 2.824120 2.215952 3.102818 10 H 1.115031 2.231195 2.824120 2.215952 3.102818 6 7 8 9 10 6 H 0.000000 7 H 2.704425 0.000000 8 O 4.873452 2.986878 0.000000 9 H 3.889809 3.878787 3.013864 0.000000 10 H 3.889809 3.878787 3.013864 1.888710 0.000000 Stoichiometry C4H4O2 Framework group CS[SG(C4H2O2),X(H2)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136595 -0.096561 0.000000 2 6 0 -0.040179 -1.085390 0.000000 3 6 0 -0.931784 -0.060937 -0.000000 4 6 0 0.000000 0.905853 -0.000000 5 8 0 -0.051611 2.250736 -0.000000 6 1 0 -0.987932 2.510196 -0.000000 7 1 0 -2.030714 0.014896 -0.000000 8 8 0 -0.126869 -2.286585 0.000000 9 1 0 1.729348 -0.108047 0.944355 10 1 0 1.729348 -0.108047 -0.944355 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8913403 2.5666002 2.1735436 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 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 **** 5 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+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 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+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 **** 10 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 72 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 215.3515481402 Hartrees. NAtoms= 10 NActive= 10 NUniq= 9 SFac= 1.23D+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= 98 RedAO= T EigKep= 8.72D-04 NBF= 72 26 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 72 26 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=17972357. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -305.204026322 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0079 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22982 -19.11872 -10.28917 -10.25737 -10.21001 Alpha occ. eigenvalues -- -10.18644 -1.10651 -1.02670 -0.89643 -0.68728 Alpha occ. eigenvalues -- -0.64987 -0.54615 -0.52318 -0.48373 -0.46740 Alpha occ. eigenvalues -- -0.42212 -0.40909 -0.39664 -0.36366 -0.35825 Alpha occ. eigenvalues -- -0.25943 -0.23531 Alpha virt. eigenvalues -- -0.03018 0.03627 0.07054 0.11427 0.12932 Alpha virt. eigenvalues -- 0.15558 0.19116 0.20912 0.25174 0.31345 Alpha virt. eigenvalues -- 0.35653 0.41414 0.52052 0.52135 0.54411 Alpha virt. eigenvalues -- 0.57056 0.59334 0.60795 0.62691 0.68626 Alpha virt. eigenvalues -- 0.70904 0.74625 0.76186 0.80786 0.82618 Alpha virt. eigenvalues -- 0.84400 0.84812 0.87742 0.89671 0.93791 Alpha virt. eigenvalues -- 0.97581 1.05547 1.07493 1.09040 1.15257 Alpha virt. eigenvalues -- 1.21341 1.28271 1.28657 1.33905 1.43910 Alpha virt. eigenvalues -- 1.47358 1.58902 1.61565 1.65450 1.66282 Alpha virt. eigenvalues -- 1.75645 1.77155 1.79466 1.89522 1.92280 Alpha virt. eigenvalues -- 1.95698 2.03897 2.04883 2.06355 2.17803 Alpha virt. eigenvalues -- 2.22302 2.26243 2.32850 2.35931 2.36937 Alpha virt. eigenvalues -- 2.47954 2.53832 2.57374 2.61859 2.77616 Alpha virt. eigenvalues -- 2.82160 2.89186 2.98412 3.13784 3.19253 Alpha virt. eigenvalues -- 3.92866 4.07653 4.18847 4.30278 4.64306 Alpha virt. eigenvalues -- 4.77494 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.22982 -19.11872 -10.28917 -10.25737 -10.21001 1 1 C 1S -0.00001 -0.00000 0.00131 0.00199 0.99306 2 2S -0.00010 -0.00008 -0.00034 -0.00011 0.05065 3 2PX 0.00003 0.00002 0.00007 0.00010 -0.00041 4 2PY -0.00004 0.00010 0.00007 -0.00010 0.00027 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00060 -0.00138 0.00876 0.00773 -0.02258 7 3PX 0.00043 0.00065 -0.00405 -0.00364 0.00396 8 3PY 0.00024 -0.00015 0.00084 -0.00052 -0.00015 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 0.00008 -0.00029 -0.00038 -0.00890 11 4YY 0.00007 0.00006 -0.00035 -0.00038 -0.00916 12 4ZZ -0.00003 -0.00002 -0.00009 -0.00007 -0.00881 13 4XY -0.00003 0.00003 0.00017 -0.00023 -0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00002 -0.00010 0.00010 0.99298 -0.00225 17 2S 0.00009 0.00013 0.00005 0.05030 -0.00039 18 2PX -0.00005 -0.00001 0.00010 -0.00000 -0.00014 19 2PY 0.00000 0.00004 0.00006 -0.00028 -0.00008 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00133 -0.00207 -0.00666 -0.01593 0.00777 22 3PX -0.00031 0.00055 -0.00011 -0.00043 0.00314 23 3PY -0.00068 0.00673 -0.00048 -0.01315 0.00199 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00007 -0.00022 -0.00012 -0.00939 -0.00027 26 4YY -0.00002 -0.00125 -0.00005 -0.00780 -0.00031 27 4ZZ 0.00002 -0.00021 0.00000 -0.00944 -0.00020 28 4XY -0.00002 -0.00005 -0.00003 -0.00012 -0.00023 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00002 0.00000 0.00366 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2PZ 0.63413 36 3S 0.50113 37 3PX 0.10588 38 3PY 0.22128 39 3PZ 0.47397 40 4XX 0.02112 41 4YY -0.00446 42 4ZZ -0.02323 43 4XY 0.01492 44 4XZ 0.00599 45 4YZ 0.00318 46 4 C 1S 1.99219 47 2S 0.72252 48 2PX 0.79684 49 2PY 0.66069 50 2PZ 0.52393 51 3S 0.44655 52 3PX 0.18004 53 3PY 0.00006 54 3PZ 0.32232 55 4XX -0.00544 56 4YY 0.02172 57 4ZZ -0.02636 58 4XY 0.02394 59 4XZ 0.00535 60 4YZ 0.02028 61 5 O 1S 1.99223 62 2S 0.90510 63 2PX 0.94159 64 2PY 0.89415 65 2PZ 1.09111 66 3S 0.98994 67 3PX 0.53438 68 3PY 0.49608 69 3PZ 0.71145 70 4XX 0.02069 71 4YY 0.00825 72 4ZZ -0.01228 73 4XY 0.00546 74 4XZ 0.00108 75 4YZ 0.00501 76 6 H 1S 0.46827 77 2S 0.10331 78 7 H 1S 0.52149 79 2S 0.35652 80 8 O 1S 1.99234 81 2S 0.90444 82 2PX 1.12439 83 2PY 0.92943 84 2PZ 0.82424 85 3S 1.03822 86 3PX 0.67456 87 3PY 0.45192 88 3PZ 0.54206 89 4XX -0.01516 90 4YY -0.00045 91 4ZZ -0.00906 92 4XY 0.00754 93 4XZ 0.00009 94 4YZ 0.01077 95 9 H 1S 0.51672 96 2S 0.31049 97 10 H 1S 0.51672 98 2S 0.31049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.535121 0.262519 -0.332268 0.325496 -0.032060 0.005433 2 C 0.262519 4.459179 0.368705 -0.044438 0.001109 -0.000501 3 C -0.332268 0.368705 5.377206 0.532358 -0.050940 -0.006666 4 C 0.325496 -0.044438 0.532358 4.705950 0.303438 -0.025415 5 O -0.032060 0.001109 -0.050940 0.303438 8.120694 0.241118 6 H 0.005433 -0.000501 -0.006666 -0.025415 0.241118 0.354801 7 H 0.022287 -0.037478 0.342876 -0.061161 -0.001318 0.003097 8 O -0.064830 0.621302 -0.074067 0.000282 -0.000040 0.000000 9 H 0.333973 -0.012827 0.000104 -0.025936 0.001119 -0.000145 10 H 0.333973 -0.012827 0.000104 -0.025936 0.001119 -0.000145 7 8 9 10 1 C 0.022287 -0.064830 0.333973 0.333973 2 C -0.037478 0.621302 -0.012827 -0.012827 3 C 0.342876 -0.074067 0.000104 0.000104 4 C -0.061161 0.000282 -0.025936 -0.025936 5 O -0.001318 -0.000040 0.001119 0.001119 6 H 0.003097 0.000000 -0.000145 -0.000145 7 H 0.610901 -0.000034 -0.000577 -0.000577 8 O -0.000034 7.989102 0.001808 0.001808 9 H -0.000577 0.001808 0.555052 -0.025368 10 H -0.000577 0.001808 -0.025368 0.555052 Mulliken charges: 1 1 C -0.389643 2 C 0.395257 3 C -0.157412 4 C 0.315363 5 O -0.584238 6 H 0.428423 7 H 0.121986 8 O -0.475331 9 H 0.172798 10 H 0.172798 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044048 2 C 0.395257 3 C -0.035425 4 C 0.315363 5 O -0.155815 8 O -0.475331 Electronic spatial extent (au): = 529.8523 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0749 Y= 4.1043 Z= 0.0000 Tot= 4.2427 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9132 YY= -40.8753 ZZ= -33.1523 XY= -5.2116 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7337 YY= -6.2284 ZZ= 1.4947 XY= -5.2116 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3666 YYY= 32.4133 ZZZ= 0.0000 XYY= -11.9732 XXY= 6.1026 XXZ= 0.0000 XZZ= 1.7665 YZZ= -0.1791 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.1929 YYYY= -476.1762 ZZZZ= -36.7892 XXXY= -4.4583 XXXZ= 0.0000 YYYX= -33.3783 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -86.2897 XXZZ= -28.8410 YYZZ= -79.3955 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.4078 N-N= 2.153515481402D+02 E-N=-1.144206085370D+03 KE= 3.028200783538D+02 Symmetry A' KE= 2.903602557234D+02 Symmetry A" KE= 1.245982263039D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.229815 29.025535 2 O -19.118724 29.024714 3 O -10.289166 15.885253 4 O -10.257369 15.883032 5 O -10.210007 15.884079 6 O -10.186443 15.874304 7 O -1.106512 2.583114 8 O -1.026697 2.638228 9 O -0.896433 1.697770 10 O -0.687277 1.490683 11 O -0.649869 1.995200 12 O -0.546145 1.903064 13 O -0.523184 1.219101 14 O -0.483733 1.078748 15 O -0.467397 2.097365 16 O -0.422123 1.797279 17 O -0.409085 1.880454 18 O -0.396638 2.249882 19 O -0.363663 1.573637 20 O -0.358252 1.640697 21 O -0.259434 1.697072 22 O -0.235310 2.290826 23 V -0.030180 1.932097 24 V 0.036267 1.314726 25 V 0.070540 1.517615 26 V 0.114273 1.017130 27 V 0.129325 1.334731 28 V 0.155576 1.579567 29 V 0.191156 1.267138 30 V 0.209119 2.243557 31 V 0.251736 1.901951 32 V 0.313455 1.867367 33 V 0.356534 1.700256 34 V 0.414138 1.848395 35 V 0.520524 1.996059 36 V 0.521354 2.226902 37 V 0.544111 2.210707 38 V 0.570565 2.163953 39 V 0.593343 2.083677 40 V 0.607951 2.823396 41 V 0.626915 2.170692 42 V 0.686265 2.516320 43 V 0.709040 2.616720 44 V 0.746254 2.445800 45 V 0.761863 2.818458 46 V 0.807864 2.681650 47 V 0.826185 2.569566 48 V 0.843997 2.585881 49 V 0.848122 2.509041 50 V 0.877417 2.602303 51 V 0.896706 2.480636 52 V 0.937913 2.508692 53 V 0.975814 3.108882 54 V 1.055474 3.002405 55 V 1.074933 3.132941 56 V 1.090405 2.882184 57 V 1.152569 3.066509 58 V 1.213410 2.923300 59 V 1.282710 2.443514 60 V 1.286568 2.623096 61 V 1.339054 2.579355 62 V 1.439100 2.658953 63 V 1.473579 2.649363 64 V 1.589018 3.390467 65 V 1.615651 3.068638 66 V 1.654498 2.755946 67 V 1.662821 2.783927 68 V 1.756449 2.827618 69 V 1.771553 2.946459 70 V 1.794663 2.939515 71 V 1.895221 3.113135 72 V 1.922802 3.189250 73 V 1.956976 3.190089 74 V 2.038966 3.539970 75 V 2.048831 3.351081 76 V 2.063554 3.472046 77 V 2.178027 3.615738 78 V 2.223015 3.696369 79 V 2.262430 3.571684 80 V 2.328499 3.828141 81 V 2.359309 3.609344 82 V 2.369369 3.858133 83 V 2.479535 4.560367 84 V 2.538315 3.832736 85 V 2.573738 4.391620 86 V 2.618589 4.454293 87 V 2.776163 4.105046 88 V 2.821595 4.850854 89 V 2.891863 4.760184 90 V 2.984122 5.067698 91 V 3.137838 5.079564 92 V 3.192533 5.238969 93 V 3.928665 10.468070 94 V 4.076531 10.504782 95 V 4.188469 10.425099 96 V 4.302784 10.300344 97 V 4.643064 10.696379 98 V 4.774940 11.901018 Total kinetic energy from orbitals= 3.028200783538D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C4H4O2 Storage needed: 29288 in NPA, 38825 in NBO ( 104857000 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99917 -10.08241 2 C 1 S Val( 2S) 1.10277 -0.27815 3 C 1 S Ryd( 3S) 0.00049 1.40616 4 C 1 S Ryd( 4S) 0.00001 4.25635 5 C 1 px Val( 2p) 1.13284 -0.09809 6 C 1 px Ryd( 3p) 0.00340 0.54105 7 C 1 py Val( 2p) 1.04466 -0.10769 8 C 1 py Ryd( 3p) 0.00217 0.61060 9 C 1 pz Val( 2p) 1.26470 -0.10699 10 C 1 pz Ryd( 3p) 0.00094 0.85099 11 C 1 dxy Ryd( 3d) 0.00109 2.30755 12 C 1 dxz Ryd( 3d) 0.00135 2.14201 13 C 1 dyz Ryd( 3d) 0.00013 1.75906 14 C 1 dx2y2 Ryd( 3d) 0.00055 2.10277 15 C 1 dz2 Ryd( 3d) 0.00106 2.19574 16 C 2 S Cor( 1S) 1.99913 -10.12121 17 C 2 S Val( 2S) 0.80314 -0.11470 18 C 2 S Ryd( 3S) 0.00682 1.38848 19 C 2 S Ryd( 4S) 0.00030 3.47900 20 C 2 px Val( 2p) 1.01096 -0.04094 21 C 2 px Ryd( 3p) 0.00456 0.75401 22 C 2 py Val( 2p) 0.82245 0.03432 23 C 2 py Ryd( 3p) 0.01920 0.77382 24 C 2 pz Val( 2p) 0.79787 -0.09869 25 C 2 pz Ryd( 3p) 0.00219 0.61751 26 C 2 dxy Ryd( 3d) 0.00298 2.77047 27 C 2 dxz Ryd( 3d) 0.00040 1.88985 28 C 2 dyz Ryd( 3d) 0.00218 2.32389 29 C 2 dx2y2 Ryd( 3d) 0.00123 2.51571 30 C 2 dz2 Ryd( 3d) 0.00026 2.37927 31 C 3 S Cor( 1S) 1.99856 -10.03265 32 C 3 S Val( 2S) 1.00639 -0.18858 33 C 3 S Ryd( 3S) 0.00103 1.10206 34 C 3 S Ryd( 4S) 0.00006 4.17207 35 C 3 px Val( 2p) 1.21520 -0.07691 36 C 3 px Ryd( 3p) 0.00279 1.10389 37 C 3 py Val( 2p) 1.07684 -0.07351 38 C 3 py Ryd( 3p) 0.00590 0.66663 39 C 3 pz Val( 2p) 1.10505 -0.12218 40 C 3 pz Ryd( 3p) 0.00113 0.59606 41 C 3 dxy Ryd( 3d) 0.00093 2.53499 42 C 3 dxz Ryd( 3d) 0.00148 1.89624 43 C 3 dyz Ryd( 3d) 0.00024 1.91178 44 C 3 dx2y2 Ryd( 3d) 0.00106 2.36039 45 C 3 dz2 Ryd( 3d) 0.00045 2.38669 46 C 4 S Cor( 1S) 1.99870 -10.16224 47 C 4 S Val( 2S) 0.85673 -0.19429 48 C 4 S Ryd( 3S) 0.00369 1.13942 49 C 4 S Ryd( 4S) 0.00018 3.89192 50 C 4 px Val( 2p) 1.07078 -0.09130 51 C 4 px Ryd( 3p) 0.00370 0.70734 52 C 4 py Val( 2p) 0.75828 -0.04618 53 C 4 py Ryd( 3p) 0.00875 0.77634 54 C 4 pz Val( 2p) 0.86392 -0.14070 55 C 4 pz Ryd( 3p) 0.00191 0.59895 56 C 4 dxy Ryd( 3d) 0.00170 2.49100 57 C 4 dxz Ryd( 3d) 0.00065 1.83785 58 C 4 dyz Ryd( 3d) 0.00284 1.98301 59 C 4 dx2y2 Ryd( 3d) 0.00219 2.28624 60 C 4 dz2 Ryd( 3d) 0.00045 2.26743 61 O 5 S Cor( 1S) 1.99975 -19.02628 62 O 5 S Val( 2S) 1.65999 -0.94185 63 O 5 S Ryd( 3S) 0.00052 1.91045 64 O 5 S Ryd( 4S) 0.00005 3.65563 65 O 5 px Val( 2p) 1.62859 -0.35285 66 O 5 px Ryd( 3p) 0.00124 1.21245 67 O 5 py Val( 2p) 1.53488 -0.36264 68 O 5 py Ryd( 3p) 0.00172 1.06455 69 O 5 pz Val( 2p) 1.81695 -0.35262 70 O 5 pz Ryd( 3p) 0.00160 0.94136 71 O 5 dxy Ryd( 3d) 0.00167 2.04801 72 O 5 dxz Ryd( 3d) 0.00117 1.68833 73 O 5 dyz Ryd( 3d) 0.00128 1.94766 74 O 5 dx2y2 Ryd( 3d) 0.00171 2.64981 75 O 5 dz2 Ryd( 3d) 0.00096 2.25743 76 H 6 S Val( 1S) 0.49653 0.09318 77 H 6 S Ryd( 2S) 0.00183 0.56890 78 H 7 S Val( 1S) 0.77468 0.05923 79 H 7 S Ryd( 2S) 0.00118 0.57092 80 O 8 S Cor( 1S) 1.99980 -18.84643 81 O 8 S Val( 2S) 1.68316 -0.85576 82 O 8 S Ryd( 3S) 0.00126 2.23080 83 O 8 S Ryd( 4S) 0.00005 3.53923 84 O 8 px Val( 2p) 1.85605 -0.23253 85 O 8 px Ryd( 3p) 0.00263 1.17468 86 O 8 py Val( 2p) 1.59593 -0.28172 87 O 8 py Ryd( 3p) 0.00041 1.35811 88 O 8 pz Val( 2p) 1.39493 -0.21956 89 O 8 pz Ryd( 3p) 0.00097 1.06251 90 O 8 dxy Ryd( 3d) 0.00427 2.04605 91 O 8 dxz Ryd( 3d) 0.00005 1.82250 92 O 8 dyz Ryd( 3d) 0.00444 1.90384 93 O 8 dx2y2 Ryd( 3d) 0.00435 2.42634 94 O 8 dz2 Ryd( 3d) 0.00123 2.02938 95 H 9 S Val( 1S) 0.75001 0.06226 96 H 9 S Ryd( 2S) 0.00180 0.63698 97 H 10 S Val( 1S) 0.75001 0.06226 98 H 10 S Ryd( 2S) 0.00180 0.63698 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.55535 1.99917 4.54497 0.01121 6.55535 C 2 0.52634 1.99913 3.43443 0.04010 5.47366 C 3 -0.41710 1.99856 4.40348 0.01507 6.41710 C 4 0.42553 1.99870 3.54971 0.02606 5.57447 O 5 -0.65207 1.99975 6.64040 0.01191 8.65207 H 6 0.50165 0.00000 0.49653 0.00183 0.49835 H 7 0.22414 0.00000 0.77468 0.00118 0.77586 O 8 -0.54953 1.99980 6.53007 0.01966 8.54953 H 9 0.24819 0.00000 0.75001 0.00180 0.75181 H 10 0.24819 0.00000 0.75001 0.00180 0.75181 ======================================================================= * Total * 0.00000 11.99511 31.87428 0.13062 44.00000 Natural Population -------------------------------------------------------- Core 11.99511 ( 99.9592% of 12) Valence 31.87428 ( 99.6071% of 32) Natural Minimal Basis 43.86938 ( 99.7031% of 44) Natural Rydberg Basis 0.13062 ( 0.2969% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.44)3p( 0.01) C 2 [core]2S( 0.80)2p( 2.63)3S( 0.01)3p( 0.03)3d( 0.01) C 3 [core]2S( 1.01)2p( 3.40)3p( 0.01) C 4 [core]2S( 0.86)2p( 2.69)3p( 0.01)3d( 0.01) O 5 [core]2S( 1.66)2p( 4.98)3d( 0.01) H 6 1S( 0.50) H 7 1S( 0.77) O 8 [core]2S( 1.68)2p( 4.85)3d( 0.01) H 9 1S( 0.75) H 10 1S( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 42.34786 1.65214 6 13 0 3 3 3 0.60 2(2) 1.90 42.34786 1.65214 6 13 0 3 3 3 0.60 3(1) 1.80 42.51302 1.48698 6 11 0 5 1 2 0.60 4(2) 1.80 42.51302 1.48698 6 11 0 5 1 2 0.60 5(1) 1.70 43.18259 0.81741 6 12 0 4 0 2 0.15 6(2) 1.70 43.18259 0.81741 6 12 0 4 0 2 0.15 7(1) 1.60 43.18259 0.81741 6 12 0 4 0 2 0.15 8(2) 1.60 43.18259 0.81741 6 12 0 4 0 2 0.15 9(1) 1.50 43.18259 0.81741 6 12 0 4 0 2 0.15 10(2) 1.50 43.18259 0.81741 6 12 0 4 0 2 0.15 11(1) 1.70 43.18259 0.81741 6 12 0 4 0 2 0.15 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 -------------------------------------------------------- Core 11.99511 ( 99.959% of 12) Valence Lewis 31.18748 ( 97.461% of 32) ================== ============================ Total Lewis 43.18259 ( 98.142% of 44) ----------------------------------------------------- Valence non-Lewis 0.73681 ( 1.675% of 44) Rydberg non-Lewis 0.08059 ( 0.183% of 44) ================== ============================ Total non-Lewis 0.81741 ( 1.858% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95853) BD ( 1) C 1 - C 2 ( 53.15%) 0.7290* C 1 s( 24.04%)p 3.16( 75.89%)d 0.00( 0.06%) 0.0001 -0.4903 -0.0032 -0.0010 0.5292 -0.0159 0.6917 0.0100 0.0000 -0.0000 -0.0212 0.0000 0.0000 -0.0063 0.0122 ( 46.85%) 0.6845* C 2 s( 29.58%)p 2.38( 70.36%)d 0.00( 0.07%) 0.0000 -0.5432 -0.0266 0.0009 -0.7654 -0.0088 -0.3415 0.0319 0.0000 0.0000 -0.0234 0.0000 0.0000 -0.0023 0.0106 2. (1.96388) BD ( 1) C 1 - C 4 ( 48.95%) 0.6996* C 1 s( 23.03%)p 3.34( 76.90%)d 0.00( 0.07%) 0.0001 0.4799 -0.0062 -0.0000 -0.4987 0.0043 0.7210 0.0206 0.0000 0.0000 -0.0228 0.0000 -0.0000 -0.0002 -0.0131 ( 51.05%) 0.7145* C 4 s( 32.95%)p 2.03( 67.01%)d 0.00( 0.04%) -0.0003 0.5738 0.0166 -0.0021 0.7483 0.0015 -0.3298 0.0373 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0063 -0.0098 3. (1.97948) BD ( 1) C 1 - H 9 ( 62.69%) 0.7918* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) -0.0002 0.5140 -0.0005 -0.0004 0.4849 0.0187 -0.0064 -0.0037 0.7067 -0.0175 0.0003 0.0153 0.0011 0.0045 0.0169 ( 37.31%) 0.6108* H 9 s(100.00%) 1.0000 0.0043 4. (1.97948) BD ( 1) C 1 - H 10 ( 62.69%) 0.7918* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) -0.0002 0.5140 -0.0005 -0.0004 0.4849 0.0187 -0.0064 -0.0037 -0.7067 0.0175 0.0003 -0.0153 -0.0011 0.0045 0.0169 ( 37.31%) 0.6108* H 10 s(100.00%) 1.0000 0.0043 5. (1.97244) BD ( 1) C 2 - C 3 ( 47.67%) 0.6905* C 2 s( 37.06%)p 1.70( 62.88%)d 0.00( 0.06%) -0.0002 -0.6086 -0.0128 -0.0021 0.6403 0.0321 -0.4662 0.0228 0.0000 0.0000 0.0231 0.0000 0.0000 -0.0004 0.0080 ( 52.33%) 0.7234* C 3 s( 34.63%)p 1.89( 65.31%)d 0.00( 0.06%) 0.0005 -0.5885 0.0005 -0.0026 -0.3808 0.0298 0.7117 0.0253 0.0000 0.0000 0.0202 0.0000 0.0000 0.0004 0.0127 6. (1.99675) BD ( 1) C 2 - O 8 ( 34.94%) 0.5911* C 2 s( 33.25%)p 2.01( 66.67%)d 0.00( 0.09%) -0.0001 0.5741 -0.0538 -0.0043 -0.0454 -0.0008 -0.8131 -0.0586 0.0000 0.0000 0.0048 0.0000 0.0000 -0.0274 -0.0096 ( 65.06%) 0.8066* O 8 s( 43.61%)p 1.29( 56.05%)d 0.01( 0.34%) 0.0000 0.6602 -0.0174 -0.0017 0.0678 -0.0020 0.7454 -0.0127 0.0000 0.0000 0.0082 0.0000 0.0000 -0.0516 -0.0263 7. (1.97552) BD ( 2) C 2 - O 8 ( 32.85%) 0.5732* C 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0406 0.0000 -0.0058 -0.0351 0.0000 0.0000 ( 67.15%) 0.8194* O 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0128 0.0000 0.0041 0.0556 0.0000 0.0000 8. (1.97944) BD ( 1) C 3 - C 4 ( 50.13%) 0.7081* C 3 s( 32.43%)p 2.08( 67.51%)d 0.00( 0.05%) -0.0004 0.5694 -0.0097 0.0014 0.4292 -0.0173 0.6995 0.0360 0.0000 0.0000 0.0192 0.0000 0.0000 -0.0007 -0.0125 ( 49.87%) 0.7062* C 4 s( 38.98%)p 1.56( 60.98%)d 0.00( 0.04%) 0.0001 0.6243 0.0077 0.0025 -0.6616 -0.0258 -0.4138 0.0125 0.0000 0.0000 0.0175 0.0000 0.0000 0.0052 -0.0087 9. (1.77641) BD ( 2) C 3 - C 4 ( 57.66%) 0.7593* C 3 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0141 0.0000 0.0362 0.0095 0.0000 0.0000 ( 42.34%) 0.6507* C 4 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0289 0.0000 -0.0242 -0.0312 0.0000 0.0000 10. (1.98807) BD ( 1) C 3 - H 7 ( 61.98%) 0.7873* C 3 s( 32.85%)p 2.04( 67.12%)d 0.00( 0.03%) 0.0003 -0.5731 -0.0025 0.0038 0.8183 -0.0072 -0.0364 0.0137 0.0000 0.0000 0.0031 0.0000 0.0000 -0.0153 0.0085 ( 38.02%) 0.6166* H 7 s(100.00%) -1.0000 -0.0043 11. (1.99808) BD ( 1) C 4 - O 5 ( 32.78%) 0.5725* C 4 s( 27.91%)p 2.58( 71.88%)d 0.01( 0.20%) 0.0001 -0.5266 0.0429 0.0019 0.0325 -0.0166 -0.8457 -0.0469 0.0000 0.0000 0.0055 0.0000 0.0000 0.0403 0.0198 ( 67.22%) 0.8199* O 5 s( 35.60%)p 1.81( 64.33%)d 0.00( 0.07%) -0.0000 -0.5966 0.0029 0.0005 -0.0405 -0.0055 0.8010 0.0038 0.0000 0.0000 -0.0109 0.0000 0.0000 0.0191 0.0156 12. (1.98306) BD ( 1) O 5 - H 6 ( 75.31%) 0.8678* O 5 s( 20.21%)p 3.94( 79.68%)d 0.01( 0.11%) 0.0003 -0.4494 0.0100 -0.0017 0.8430 0.0078 -0.2917 -0.0315 0.0000 0.0000 -0.0027 0.0000 0.0000 -0.0277 0.0183 ( 24.69%) 0.4969* H 6 s(100.00%) -1.0000 0.0062 13. (1.99917) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99914) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 15. (1.99855) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0007 -0.0000 0.0000 0.0001 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 16. (1.99871) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 17. (1.99975) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0002 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 18. (1.99980) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.97787) LP ( 1) O 5 s( 44.17%)p 1.26( 55.76%)d 0.00( 0.07%) -0.0001 0.6646 0.0063 -0.0008 0.5343 -0.0060 0.5216 -0.0036 0.0000 0.0000 -0.0258 0.0000 0.0000 -0.0027 0.0076 20. (1.81949) LP ( 2) O 5 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0102 0.0000 -0.0253 -0.0255 0.0000 0.0000 21. (1.97593) LP ( 1) O 8 s( 56.18%)p 0.78( 43.77%)d 0.00( 0.05%) -0.0005 0.7495 0.0096 0.0008 -0.0030 0.0004 -0.6616 -0.0029 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0183 0.0123 22. (1.86305) LP ( 2) O 8 s( 0.18%)p99.99( 99.59%)d 1.24( 0.23%) -0.0000 0.0428 0.0018 0.0005 -0.9965 -0.0097 0.0529 0.0002 -0.0000 -0.0000 -0.0472 -0.0000 -0.0000 -0.0067 0.0001 23. (0.00272) RY*( 1) C 1 s( 13.99%)p 5.39( 75.48%)d 0.75( 10.52%) -0.0000 -0.0219 0.3734 -0.0051 -0.0061 0.8684 0.0084 -0.0253 -0.0000 -0.0000 -0.0057 -0.0000 0.0000 -0.3236 -0.0216 24. (0.00169) RY*( 2) C 1 s( 0.02%)p99.99( 99.71%)d17.72( 0.27%) 0.0000 -0.0015 0.0082 0.0092 0.0084 0.0189 -0.0202 0.9981 -0.0000 0.0000 0.0482 -0.0000 -0.0000 -0.0199 0.0035 25. (0.00096) RY*( 3) C 1 s( 0.00%)p 1.00( 5.43%)d17.41( 94.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0265 -0.2315 0.0000 0.9645 -0.1242 0.0000 0.0000 26. (0.00022) RY*( 4) C 1 s( 16.99%)p 0.15( 2.58%)d 4.74( 80.43%) -0.0000 -0.0108 0.4050 -0.0758 -0.0031 0.1600 0.0090 0.0106 0.0000 -0.0000 0.0348 0.0000 0.0000 0.8960 0.0180 27. (0.00020) RY*( 5) C 1 s( 0.00%)p 1.00( 64.76%)d 0.54( 35.24%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0183 0.8045 -0.0000 0.1188 -0.5816 -0.0000 -0.0000 28. (0.00007) RY*( 6) C 1 s( 0.00%)p 1.00( 29.86%)d 2.35( 70.14%) 29. (0.00005) RY*( 7) C 1 s( 23.06%)p 0.30( 6.87%)d 3.04( 70.07%) 30. (0.00002) RY*( 8) C 1 s( 47.98%)p 0.28( 13.32%)d 0.81( 38.71%) 31. (0.00003) RY*( 9) C 1 s( 18.95%)p 0.00( 0.07%)d 4.27( 80.98%) 32. (0.00000) RY*(10) C 1 s( 79.11%)p 0.03( 2.07%)d 0.24( 18.81%) 33. (0.01761) RY*( 1) C 2 s( 15.87%)p 5.29( 83.87%)d 0.02( 0.25%) 0.0000 0.0622 0.3883 -0.0634 0.0015 0.0062 -0.0462 0.9146 0.0000 0.0000 -0.0277 0.0000 0.0000 -0.0315 -0.0281 34. (0.00603) RY*( 2) C 2 s( 1.01%)p63.92( 64.35%)d34.42( 34.65%) 0.0000 -0.0118 0.0921 0.0380 0.0394 -0.7997 -0.0185 -0.0454 -0.0000 -0.0000 -0.5833 -0.0000 -0.0000 0.0457 0.0640 35. (0.00344) RY*( 3) C 2 s( 0.00%)p 1.00( 30.65%)d 2.26( 69.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0510 0.5513 0.0000 -0.0888 0.8280 0.0000 0.0000 36. (0.00301) RY*( 4) C 2 s( 64.01%)p 0.16( 9.93%)d 0.41( 26.06%) 0.0000 -0.0047 0.7883 0.1365 -0.0204 0.0520 -0.0491 -0.3062 0.0000 0.0000 0.1274 0.0000 0.0000 0.4939 0.0220 37. (0.00109) RY*( 5) C 2 s( 0.00%)p 1.00( 53.66%)d 0.86( 46.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0176 0.7323 0.0000 0.5259 -0.4322 0.0000 0.0000 38. (0.00100) RY*( 6) C 2 s( 2.89%)p12.02( 34.76%)d21.56( 62.35%) 0.0000 0.0047 0.1322 0.1069 0.0074 0.5840 -0.0011 -0.0802 -0.0000 -0.0000 -0.7726 -0.0000 -0.0000 -0.1545 0.0511 39. (0.00017) RY*( 7) C 2 s( 83.27%)p 0.04( 3.69%)d 0.16( 13.04%) -0.0000 0.0194 -0.2712 0.8711 0.0055 0.0167 0.0007 0.1913 0.0000 0.0000 0.0218 0.0000 0.0000 0.2947 0.2076 40. (0.00008) RY*( 8) C 2 s( 28.96%)p 0.12( 3.46%)d 2.33( 67.58%) 41. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 15.82%)d 5.32( 84.18%) 42. (0.00001) RY*(10) C 2 s( 4.11%)p 0.01( 0.03%)d23.31( 95.86%) 43. (0.00382) RY*( 1) C 3 s( 2.91%)p33.34( 96.90%)d 0.07( 0.20%) -0.0000 -0.0023 0.1705 0.0012 0.0160 -0.0535 0.0432 -0.9818 -0.0000 -0.0000 0.0170 -0.0000 -0.0000 -0.0407 0.0034 44. (0.00243) RY*( 2) C 3 s( 18.37%)p 3.13( 57.56%)d 1.31( 24.07%) -0.0000 -0.0101 0.4285 0.0039 -0.0240 -0.7461 0.0044 0.1351 -0.0000 -0.0000 -0.0118 -0.0000 -0.0000 -0.4870 0.0588 45. (0.00092) RY*( 3) C 3 s( 0.00%)p 1.00( 90.58%)d 0.10( 9.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0139 0.9516 0.0000 0.0643 -0.3001 0.0000 0.0000 46. (0.00061) RY*( 4) C 3 s( 57.42%)p 0.02( 1.28%)d 0.72( 41.29%) 0.0000 -0.0031 0.7576 -0.0144 0.0124 0.0501 0.0046 0.1007 0.0000 0.0000 -0.1719 0.0000 0.0000 0.6058 -0.1280 47. (0.00021) RY*( 5) C 3 s( 25.81%)p 1.34( 34.60%)d 1.53( 39.60%) 0.0000 0.0277 0.4133 0.2941 0.0098 0.5848 -0.0065 0.0617 0.0000 0.0000 0.0530 0.0000 0.0000 -0.4645 0.4211 48. (0.00011) RY*( 6) C 3 s( 0.00%)p 1.00( 8.60%)d10.63( 91.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 0.2931 0.0000 0.1011 0.9507 0.0000 0.0000 49. (0.00003) RY*( 7) C 3 s( 0.90%)p 0.73( 0.66%)d99.99( 98.44%) 50. (0.00004) RY*( 8) C 3 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 51. (0.00002) RY*( 9) C 3 s( 92.56%)p 0.03( 3.18%)d 0.05( 4.26%) 52. (0.00002) RY*(10) C 3 s( 2.12%)p 2.77( 5.88%)d43.35( 92.00%) 53. (0.00863) RY*( 1) C 4 s( 16.91%)p 4.69( 79.32%)d 0.22( 3.77%) 0.0000 0.0441 0.4081 -0.0257 0.0210 -0.4779 0.0535 -0.7494 -0.0000 -0.0000 0.1245 -0.0000 -0.0000 0.1436 0.0391 54. (0.00313) RY*( 2) C 4 s( 33.96%)p 0.77( 26.17%)d 1.17( 39.86%) -0.0000 -0.0118 0.5817 0.0325 -0.0149 -0.1022 0.0423 0.4993 -0.0000 -0.0000 -0.0465 -0.0000 -0.0000 0.6221 0.0972 55. (0.00310) RY*( 3) C 4 s( 0.00%)p 1.00( 1.07%)d92.41( 98.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0312 -0.0987 0.0000 0.1317 0.9859 0.0000 0.0000 56. (0.00173) RY*( 4) C 4 s( 15.80%)p 3.97( 62.78%)d 1.36( 21.43%) 0.0000 0.0206 0.3874 0.0866 -0.0017 0.7644 0.0054 -0.2084 0.0000 0.0000 0.4579 0.0000 0.0000 -0.0473 0.0483 57. (0.00155) RY*( 5) C 4 s( 0.00%)p 1.00( 81.57%)d 0.23( 18.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0375 0.9024 0.0000 0.4282 0.0319 0.0000 0.0000 58. (0.00103) RY*( 6) C 4 s( 0.78%)p32.51( 25.40%)d94.46( 73.82%) -0.0000 0.0214 0.0586 0.0626 -0.0219 0.3896 0.0027 -0.3189 -0.0000 -0.0000 -0.8345 -0.0000 -0.0000 0.2030 -0.0240 59. (0.00017) RY*( 7) C 4 s( 77.20%)p 0.02( 1.40%)d 0.28( 21.40%) 0.0000 0.0132 -0.3870 0.7887 0.0113 -0.0099 0.0051 -0.1174 0.0000 0.0000 0.1650 0.0000 0.0000 0.4003 0.1627 60. (0.00010) RY*( 8) C 4 s( 54.49%)p 0.09( 5.03%)d 0.74( 40.48%) 61. (0.00005) RY*( 9) C 4 s( 0.00%)p 1.00( 17.52%)d 4.71( 82.48%) 62. (0.00001) RY*(10) C 4 s( 1.01%)p 0.02( 0.02%)d97.91( 98.96%) 63. (0.00151) RY*( 1) O 5 s( 0.00%)p 1.00( 93.55%)d 0.07( 6.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.9672 0.0000 -0.0327 -0.2518 0.0000 0.0000 64. (0.00130) RY*( 2) O 5 s( 4.96%)p16.48( 81.77%)d 2.67( 13.27%) 0.0000 0.0019 0.2218 0.0208 -0.0022 -0.8851 0.0021 -0.1853 -0.0000 -0.0000 0.3493 -0.0000 -0.0000 -0.1015 0.0196 65. (0.00038) RY*( 3) O 5 s( 55.88%)p 0.68( 38.09%)d 0.11( 6.02%) -0.0000 -0.0072 0.7442 0.0697 0.0049 0.0190 -0.0064 0.6169 0.0000 0.0000 -0.1416 0.0000 0.0000 -0.1618 -0.1185 66. (0.00008) RY*( 4) O 5 s( 44.67%)p 1.02( 45.74%)d 0.21( 9.59%) 67. (0.00002) RY*( 5) O 5 s( 73.74%)p 0.22( 16.26%)d 0.14( 9.99%) 68. (0.00001) RY*( 6) O 5 s( 1.09%)p14.35( 15.72%)d75.98( 83.19%) 69. (0.00000) RY*( 7) O 5 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 70. (0.00000) RY*( 8) O 5 s( 0.00%)p 1.00( 6.41%)d14.59( 93.59%) 71. (0.00001) RY*( 9) O 5 s( 10.07%)p 0.21( 2.13%)d 8.72( 87.80%) 72. (0.00001) RY*(10) O 5 s( 9.60%)p 0.05( 0.52%)d 9.36( 89.87%) 73. (0.00185) RY*( 1) H 6 s(100.00%) 0.0062 1.0000 74. (0.00119) RY*( 1) H 7 s(100.00%) -0.0043 1.0000 75. (0.00249) RY*( 1) O 8 s( 1.74%)p56.41( 98.13%)d 0.08( 0.13%) 0.0000 0.0000 0.1289 -0.0282 0.0115 -0.9890 0.0013 0.0558 -0.0000 -0.0000 -0.0331 -0.0000 -0.0000 0.0041 0.0144 76. (0.00097) RY*( 2) O 8 s( 0.00%)p 1.00( 97.28%)d 0.03( 2.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 0.9863 0.0000 0.1287 0.1032 0.0000 0.0000 77. (0.00083) RY*( 3) O 8 s( 78.83%)p 0.26( 20.34%)d 0.01( 0.83%) -0.0000 0.0105 0.8866 -0.0461 0.0016 0.1418 0.0258 0.4273 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0870 0.0265 78. (0.00013) RY*( 4) O 8 s( 27.03%)p 0.14( 3.88%)d 2.56( 69.08%) -0.0000 -0.0162 0.0215 0.5192 -0.0073 -0.0159 -0.0448 0.1911 -0.0000 -0.0000 0.2035 -0.0000 -0.0000 -0.7377 -0.3244 79. (0.00006) RY*( 5) O 8 s( 24.04%)p 2.43( 58.39%)d 0.73( 17.57%) 80. (0.00001) RY*( 6) O 8 s( 3.12%)p 0.71( 2.23%)d30.31( 94.65%) 81. (0.00000) RY*( 7) O 8 s( 0.00%)p 1.00( 1.68%)d58.68( 98.32%) 82. (0.00000) RY*( 8) O 8 s( 0.00%)p 1.00( 1.36%)d72.67( 98.64%) 83. (0.00001) RY*( 9) O 8 s( 62.79%)p 0.27( 16.89%)d 0.32( 20.32%) 84. (0.00000) RY*(10) O 8 s( 2.47%)p 0.30( 0.74%)d39.22( 96.80%) 85. (0.00181) RY*( 1) H 9 s(100.00%) -0.0043 1.0000 86. (0.00181) RY*( 1) H 10 s(100.00%) -0.0043 1.0000 87. (0.08779) BD*( 1) C 1 - C 2 ( 46.85%) 0.6845* C 1 s( 24.04%)p 3.16( 75.89%)d 0.00( 0.06%) -0.0001 0.4903 0.0032 0.0010 -0.5292 0.0159 -0.6917 -0.0100 -0.0000 0.0000 0.0212 -0.0000 -0.0000 0.0063 -0.0122 ( 53.15%) -0.7290* C 2 s( 29.58%)p 2.38( 70.36%)d 0.00( 0.07%) -0.0000 0.5432 0.0266 -0.0009 0.7654 0.0088 0.3415 -0.0319 -0.0000 -0.0000 0.0234 -0.0000 -0.0000 0.0023 -0.0106 88. (0.02192) BD*( 1) C 1 - C 4 ( 51.05%) 0.7145* C 1 s( 23.03%)p 3.34( 76.90%)d 0.00( 0.07%) 0.0001 0.4799 -0.0062 -0.0000 -0.4987 0.0043 0.7210 0.0206 0.0000 0.0000 -0.0228 0.0000 -0.0000 -0.0002 -0.0131 ( 48.95%) -0.6996* C 4 s( 32.95%)p 2.03( 67.01%)d 0.00( 0.04%) -0.0003 0.5738 0.0166 -0.0021 0.7483 0.0015 -0.3298 0.0373 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0063 -0.0098 89. (0.01834) BD*( 1) C 1 - H 9 ( 37.31%) 0.6108* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0002 -0.5140 0.0005 0.0004 -0.4849 -0.0187 0.0064 0.0037 -0.7067 0.0175 -0.0003 -0.0153 -0.0011 -0.0045 -0.0169 ( 62.69%) -0.7918* H 9 s(100.00%) -1.0000 -0.0043 90. (0.01834) BD*( 1) C 1 - H 10 ( 37.31%) 0.6108* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0002 -0.5140 0.0005 0.0004 -0.4849 -0.0187 0.0064 0.0037 0.7067 -0.0175 -0.0003 0.0153 0.0011 -0.0045 -0.0169 ( 62.69%) -0.7918* H 10 s(100.00%) -1.0000 -0.0043 91. (0.05228) BD*( 1) C 2 - C 3 ( 52.33%) 0.7234* C 2 s( 37.06%)p 1.70( 62.88%)d 0.00( 0.06%) -0.0002 -0.6086 -0.0128 -0.0021 0.6403 0.0321 -0.4662 0.0228 0.0000 0.0000 0.0231 0.0000 0.0000 -0.0004 0.0080 ( 47.67%) -0.6905* C 3 s( 34.63%)p 1.89( 65.31%)d 0.00( 0.06%) 0.0005 -0.5885 0.0005 -0.0026 -0.3808 0.0298 0.7117 0.0253 0.0000 0.0000 0.0202 0.0000 0.0000 0.0004 0.0127 92. (0.02208) BD*( 1) C 2 - O 8 ( 65.06%) 0.8066* C 2 s( 33.25%)p 2.01( 66.67%)d 0.00( 0.09%) -0.0001 0.5741 -0.0538 -0.0043 -0.0454 -0.0008 -0.8131 -0.0586 0.0000 0.0000 0.0048 0.0000 0.0000 -0.0274 -0.0096 ( 34.94%) -0.5911* O 8 s( 43.61%)p 1.29( 56.05%)d 0.01( 0.34%) 0.0000 0.6602 -0.0174 -0.0017 0.0678 -0.0020 0.7454 -0.0127 0.0000 0.0000 0.0082 0.0000 0.0000 -0.0516 -0.0263 93. (0.22201) BD*( 2) C 2 - O 8 ( 67.15%) 0.8194* C 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0406 0.0000 -0.0058 -0.0351 0.0000 0.0000 ( 32.85%) -0.5732* O 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0128 0.0000 0.0041 0.0556 0.0000 0.0000 94. (0.02045) BD*( 1) C 3 - C 4 ( 49.87%) 0.7062* C 3 s( 32.43%)p 2.08( 67.51%)d 0.00( 0.05%) 0.0004 -0.5694 0.0097 -0.0014 -0.4292 0.0173 -0.6995 -0.0360 -0.0000 -0.0000 -0.0192 -0.0000 -0.0000 0.0007 0.0125 ( 50.13%) -0.7081* C 4 s( 38.98%)p 1.56( 60.98%)d 0.00( 0.04%) -0.0001 -0.6243 -0.0077 -0.0025 0.6616 0.0258 0.4138 -0.0125 -0.0000 -0.0000 -0.0175 -0.0000 -0.0000 -0.0052 0.0087 95. (0.19506) BD*( 2) C 3 - C 4 ( 42.34%) 0.6507* C 3 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9992 0.0141 -0.0000 -0.0362 -0.0095 -0.0000 -0.0000 ( 57.66%) -0.7593* C 4 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9988 0.0289 -0.0000 0.0242 0.0312 -0.0000 -0.0000 96. (0.03050) BD*( 1) C 3 - H 7 ( 38.02%) 0.6166* C 3 s( 32.85%)p 2.04( 67.12%)d 0.00( 0.03%) -0.0003 0.5731 0.0025 -0.0038 -0.8183 0.0072 0.0364 -0.0137 -0.0000 -0.0000 -0.0031 -0.0000 -0.0000 0.0153 -0.0085 ( 61.98%) -0.7873* H 7 s(100.00%) 1.0000 0.0043 97. (0.03883) BD*( 1) C 4 - O 5 ( 67.22%) 0.8199* C 4 s( 27.91%)p 2.58( 71.88%)d 0.01( 0.20%) 0.0001 -0.5266 0.0429 0.0019 0.0325 -0.0166 -0.8457 -0.0469 0.0000 0.0000 0.0055 0.0000 0.0000 0.0403 0.0198 ( 32.78%) -0.5725* O 5 s( 35.60%)p 1.81( 64.33%)d 0.00( 0.07%) -0.0000 -0.5966 0.0029 0.0005 -0.0405 -0.0055 0.8010 0.0038 0.0000 0.0000 -0.0109 0.0000 0.0000 0.0191 0.0156 98. (0.00923) BD*( 1) O 5 - H 6 ( 24.69%) 0.4969* O 5 s( 20.21%)p 3.94( 79.68%)d 0.01( 0.11%) -0.0003 0.4494 -0.0100 0.0017 -0.8430 -0.0078 0.2917 0.0315 -0.0000 -0.0000 0.0027 -0.0000 -0.0000 0.0277 -0.0183 ( 75.31%) -0.8678* H 6 s(100.00%) 1.0000 -0.0062 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 220.0 90.0 233.8 13.8 90.0 21.8 18.2 2. BD ( 1) C 1 - C 4 90.0 138.6 90.0 123.7 14.9 90.0 338.7 20.1 3. BD ( 1) C 1 - H 9 32.1 358.9 36.2 358.8 4.0 -- -- -- 4. BD ( 1) C 1 - H 10 147.9 358.9 143.8 358.8 4.0 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 131.0 90.0 146.6 15.6 90.0 295.5 15.6 6. BD ( 1) C 2 - O 8 90.0 265.9 90.0 267.0 1.1 90.0 84.9 1.0 7. BD ( 2) C 2 - O 8 90.0 265.9 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 46.1 90.0 60.8 14.7 90.0 210.3 15.8 9. BD ( 2) C 3 - C 4 90.0 46.1 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 3 - H 7 90.0 176.1 90.0 178.4 2.3 -- -- -- 11. BD ( 1) C 4 - O 5 90.0 92.2 90.0 91.0 1.2 90.0 273.3 1.1 12. BD ( 1) O 5 - H 6 90.0 164.5 90.0 159.2 5.3 -- -- -- 19. LP ( 1) O 5 -- -- 90.0 44.4 -- -- -- -- 20. LP ( 2) O 5 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 1) O 8 -- -- 90.0 269.8 -- -- -- -- 22. LP ( 2) O 8 -- -- 90.0 177.0 -- -- -- -- 93. BD*( 2) C 2 - O 8 90.0 265.9 0.0 0.0 90.0 0.0 0.0 90.0 95. BD*( 2) C 3 - C 4 90.0 46.1 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 43. RY*( 1) C 3 0.60 1.24 0.025 1. BD ( 1) C 1 - C 2 / 75. RY*( 1) O 8 1.30 1.79 0.043 1. BD ( 1) C 1 - C 2 / 77. RY*( 3) O 8 0.59 3.11 0.039 1. BD ( 1) C 1 - C 2 / 92. BD*( 1) C 2 - O 8 0.57 1.22 0.024 1. BD ( 1) C 1 - C 2 / 96. BD*( 1) C 3 - H 7 8.36 1.00 0.082 1. BD ( 1) C 1 - C 2 / 97. BD*( 1) C 4 - O 5 12.19 0.91 0.094 2. BD ( 1) C 1 - C 4 / 43. RY*( 1) C 3 0.67 1.27 0.026 2. BD ( 1) C 1 - C 4 / 92. BD*( 1) C 2 - O 8 8.07 1.26 0.090 2. BD ( 1) C 1 - C 4 / 94. BD*( 1) C 3 - C 4 1.26 1.21 0.035 2. BD ( 1) C 1 - C 4 / 96. BD*( 1) C 3 - H 7 7.77 1.03 0.080 2. BD ( 1) C 1 - C 4 / 98. BD*( 1) O 5 - H 6 2.52 0.99 0.045 3. BD ( 1) C 1 - H 9 / 57. RY*( 5) C 4 0.59 1.34 0.025 3. BD ( 1) C 1 - H 9 / 93. BD*( 2) C 2 - O 8 3.26 0.55 0.040 3. BD ( 1) C 1 - H 9 / 95. BD*( 2) C 3 - C 4 3.04 0.54 0.038 4. BD ( 1) C 1 - H 10 / 57. RY*( 5) C 4 0.59 1.34 0.025 4. BD ( 1) C 1 - H 10 / 93. BD*( 2) C 2 - O 8 3.26 0.55 0.040 4. BD ( 1) C 1 - H 10 / 95. BD*( 2) C 3 - C 4 3.04 0.54 0.038 5. BD ( 1) C 2 - C 3 / 53. RY*( 1) C 4 0.98 1.43 0.034 5. BD ( 1) C 2 - C 3 / 56. RY*( 4) C 4 0.50 1.79 0.027 5. BD ( 1) C 2 - C 3 / 75. RY*( 1) O 8 0.61 1.92 0.031 5. BD ( 1) C 2 - C 3 / 77. RY*( 3) O 8 0.64 3.24 0.041 5. BD ( 1) C 2 - C 3 / 89. BD*( 1) C 1 - H 9 0.93 1.12 0.029 5. BD ( 1) C 2 - C 3 / 90. BD*( 1) C 1 - H 10 0.93 1.12 0.029 5. BD ( 1) C 2 - C 3 / 92. BD*( 1) C 2 - O 8 2.02 1.35 0.047 5. BD ( 1) C 2 - C 3 / 94. BD*( 1) C 3 - C 4 2.12 1.31 0.047 5. BD ( 1) C 2 - C 3 / 96. BD*( 1) C 3 - H 7 2.05 1.13 0.043 5. BD ( 1) C 2 - C 3 / 97. BD*( 1) C 4 - O 5 13.20 1.04 0.105 6. BD ( 1) C 2 - O 8 / 33. RY*( 1) C 2 1.53 1.77 0.047 6. BD ( 1) C 2 - O 8 / 87. BD*( 1) C 1 - C 2 0.83 1.44 0.031 6. BD ( 1) C 2 - O 8 / 91. BD*( 1) C 2 - C 3 2.12 1.68 0.054 7. BD ( 2) C 2 - O 8 / 45. RY*( 3) C 3 0.92 1.07 0.028 7. BD ( 2) C 2 - O 8 / 89. BD*( 1) C 1 - H 9 0.98 0.77 0.025 7. BD ( 2) C 2 - O 8 / 90. BD*( 1) C 1 - H 10 0.98 0.77 0.025 7. BD ( 2) C 2 - O 8 / 95. BD*( 2) C 3 - C 4 6.11 0.38 0.045 8. BD ( 1) C 3 - C 4 / 34. RY*( 2) C 2 0.66 2.19 0.034 8. BD ( 1) C 3 - C 4 / 88. BD*( 1) C 1 - C 4 1.27 1.09 0.033 8. BD ( 1) C 3 - C 4 / 89. BD*( 1) C 1 - H 9 1.01 1.14 0.030 8. BD ( 1) C 3 - C 4 / 90. BD*( 1) C 1 - H 10 1.01 1.14 0.030 8. BD ( 1) C 3 - C 4 / 91. BD*( 1) C 2 - C 3 1.26 1.33 0.037 8. BD ( 1) C 3 - C 4 / 92. BD*( 1) C 2 - O 8 9.85 1.38 0.104 8. BD ( 1) C 3 - C 4 / 96. BD*( 1) C 3 - H 7 2.07 1.15 0.044 9. BD ( 2) C 3 - C 4 / 35. RY*( 3) C 2 1.49 2.06 0.052 9. BD ( 2) C 3 - C 4 / 63. RY*( 1) O 5 1.13 1.26 0.036 9. BD ( 2) C 3 - C 4 / 89. BD*( 1) C 1 - H 9 2.65 0.70 0.041 9. BD ( 2) C 3 - C 4 / 90. BD*( 1) C 1 - H 10 2.65 0.70 0.041 9. BD ( 2) C 3 - C 4 / 93. BD*( 2) C 2 - O 8 39.78 0.33 0.102 9. BD ( 2) C 3 - C 4 / 95. BD*( 2) C 3 - C 4 4.50 0.31 0.034 10. BD ( 1) C 3 - H 7 / 33. RY*( 1) C 2 0.57 1.23 0.024 10. BD ( 1) C 3 - H 7 / 36. RY*( 4) C 2 0.65 2.15 0.033 10. BD ( 1) C 3 - H 7 / 54. RY*( 2) C 4 0.79 2.17 0.037 10. BD ( 1) C 3 - H 7 / 87. BD*( 1) C 1 - C 2 1.13 0.90 0.029 10. BD ( 1) C 3 - H 7 / 88. BD*( 1) C 1 - C 4 1.34 0.90 0.031 10. BD ( 1) C 3 - H 7 / 91. BD*( 1) C 2 - C 3 1.10 1.14 0.032 10. BD ( 1) C 3 - H 7 / 94. BD*( 1) C 3 - C 4 1.02 1.15 0.031 11. BD ( 1) C 4 - O 5 / 53. RY*( 1) C 4 0.57 1.71 0.028 11. BD ( 1) C 4 - O 5 / 94. BD*( 1) C 3 - C 4 0.76 1.58 0.031 12. BD ( 1) O 5 - H 6 / 53. RY*( 1) C 4 2.53 1.49 0.055 12. BD ( 1) O 5 - H 6 / 56. RY*( 4) C 4 0.52 1.85 0.028 12. BD ( 1) O 5 - H 6 / 88. BD*( 1) C 1 - C 4 7.58 1.12 0.082 13. CR ( 1) C 1 / 34. RY*( 2) C 2 0.92 11.54 0.092 13. CR ( 1) C 1 / 56. RY*( 4) C 4 0.63 11.17 0.075 13. CR ( 1) C 1 / 58. RY*( 6) C 4 0.52 12.13 0.071 13. CR ( 1) C 1 / 92. BD*( 1) C 2 - O 8 1.20 10.73 0.102 13. CR ( 1) C 1 / 97. BD*( 1) C 4 - O 5 1.74 10.42 0.121 14. CR ( 1) C 2 / 43. RY*( 1) C 3 0.69 10.78 0.077 14. CR ( 1) C 2 / 91. BD*( 1) C 2 - C 3 1.02 10.72 0.095 14. CR ( 1) C 2 / 96. BD*( 1) C 3 - H 7 1.61 10.55 0.117 15. CR ( 1) C 3 / 33. RY*( 1) C 2 0.79 10.72 0.083 15. CR ( 1) C 3 / 34. RY*( 2) C 2 1.09 11.49 0.100 15. CR ( 1) C 3 / 36. RY*( 4) C 2 0.56 11.63 0.072 15. CR ( 1) C 3 / 38. RY*( 6) C 2 0.56 12.02 0.073 15. CR ( 1) C 3 / 53. RY*( 1) C 4 2.11 10.76 0.135 15. CR ( 1) C 3 / 56. RY*( 4) C 4 0.86 11.12 0.087 15. CR ( 1) C 3 / 92. BD*( 1) C 2 - O 8 1.91 10.68 0.128 15. CR ( 1) C 3 / 94. BD*( 1) C 3 - C 4 0.89 10.63 0.087 15. CR ( 1) C 3 / 96. BD*( 1) C 3 - H 7 0.57 10.46 0.069 15. CR ( 1) C 3 / 97. BD*( 1) C 4 - O 5 2.26 10.37 0.138 16. CR ( 1) C 4 / 23. RY*( 1) C 1 0.58 11.01 0.072 16. CR ( 1) C 4 / 24. RY*( 2) C 1 0.52 10.78 0.067 16. CR ( 1) C 4 / 43. RY*( 1) C 3 1.35 10.82 0.108 16. CR ( 1) C 4 / 94. BD*( 1) C 3 - C 4 2.03 10.76 0.133 16. CR ( 1) C 4 / 96. BD*( 1) C 3 - H 7 1.39 10.59 0.109 16. CR ( 1) C 4 / 97. BD*( 1) C 4 - O 5 1.71 10.50 0.121 17. CR ( 1) O 5 / 53. RY*( 1) C 4 2.90 19.75 0.214 17. CR ( 1) O 5 / 94. BD*( 1) C 3 - C 4 0.66 19.63 0.102 18. CR ( 1) O 8 / 33. RY*( 1) C 2 6.12 19.54 0.310 18. CR ( 1) O 8 / 87. BD*( 1) C 1 - C 2 0.83 19.21 0.116 18. CR ( 1) O 8 / 91. BD*( 1) C 2 - C 3 0.98 19.45 0.125 19. LP ( 1) O 5 / 53. RY*( 1) C 4 4.42 1.36 0.069 19. LP ( 1) O 5 / 56. RY*( 4) C 4 0.65 1.71 0.030 19. LP ( 1) O 5 / 94. BD*( 1) C 3 - C 4 7.48 1.23 0.086 20. LP ( 2) O 5 / 55. RY*( 3) C 4 2.25 2.32 0.068 20. LP ( 2) O 5 / 95. BD*( 2) C 3 - C 4 38.22 0.38 0.108 21. LP ( 1) O 8 / 33. RY*( 1) C 2 16.41 1.34 0.133 21. LP ( 1) O 8 / 87. BD*( 1) C 1 - C 2 2.43 1.01 0.045 21. LP ( 1) O 8 / 91. BD*( 1) C 2 - C 3 3.78 1.25 0.062 22. LP ( 2) O 8 / 34. RY*( 2) C 2 1.32 1.69 0.044 22. LP ( 2) O 8 / 38. RY*( 6) C 2 1.72 2.22 0.057 22. LP ( 2) O 8 / 80. RY*( 6) O 8 0.55 2.27 0.033 22. LP ( 2) O 8 / 87. BD*( 1) C 1 - C 2 29.88 0.59 0.120 22. LP ( 2) O 8 / 91. BD*( 1) C 2 - C 3 18.26 0.83 0.113 93. BD*( 2) C 2 - O 8 / 35. RY*( 3) C 2 0.54 1.73 0.081 93. BD*( 2) C 2 - O 8 / 37. RY*( 5) C 2 0.89 1.26 0.090 93. BD*( 2) C 2 - O 8 / 41. RY*( 9) C 2 0.53 1.72 0.081 93. BD*( 2) C 2 - O 8 / 45. RY*( 3) C 3 0.50 0.67 0.049 93. BD*( 2) C 2 - O 8 / 76. RY*( 2) O 8 0.97 1.07 0.086 93. BD*( 2) C 2 - O 8 / 89. BD*( 1) C 1 - H 9 1.08 0.38 0.052 93. BD*( 2) C 2 - O 8 / 90. BD*( 1) C 1 - H 10 1.08 0.38 0.052 95. BD*( 2) C 3 - C 4 / 45. RY*( 3) C 3 0.88 0.69 0.070 95. BD*( 2) C 3 - C 4 / 55. RY*( 3) C 4 0.63 1.94 0.099 95. BD*( 2) C 3 - C 4 / 89. BD*( 1) C 1 - H 9 0.66 0.39 0.044 95. BD*( 2) C 3 - C 4 / 90. BD*( 1) C 1 - H 10 0.66 0.39 0.044 95. BD*( 2) C 3 - C 4 / 93. BD*( 2) C 2 - O 8 115.03 0.01 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H4O2) 1. BD ( 1) C 1 - C 2 1.95853 -0.57649 97(v),96(v),75(v),43(v) 77(v),92(g) 2. BD ( 1) C 1 - C 4 1.96388 -0.61005 92(v),96(v),98(v),94(g) 43(v) 3. BD ( 1) C 1 - H 9 1.97948 -0.51621 93(v),95(v),57(v) 4. BD ( 1) C 1 - H 10 1.97948 -0.51621 93(v),95(v),57(v) 5. BD ( 1) C 2 - C 3 1.97244 -0.70577 97(v),94(g),96(g),92(g) 53(v),89(v),90(v),77(v) 75(v),56(v) 6. BD ( 1) C 2 - O 8 1.99675 -1.07947 91(g),33(g),87(g) 7. BD ( 2) C 2 - O 8 1.97552 -0.35796 95(v),89(v),90(v),45(v) 8. BD ( 1) C 3 - C 4 1.97944 -0.73057 92(v),96(g),91(g),88(g) 89(v),90(v),34(v) 9. BD ( 2) C 3 - C 4 1.77641 -0.28723 93(v),95(g),89(v),90(v) 35(v),63(v) 10. BD ( 1) C 3 - H 7 1.98807 -0.54638 88(v),87(v),91(g),94(g) 54(v),36(v),33(v) 11. BD ( 1) C 4 - O 5 1.99808 -0.97905 94(g),53(g) 12. BD ( 1) O 5 - H 6 1.98306 -0.76646 88(v),53(v),56(v) 13. CR ( 1) C 1 1.99917 -10.08271 97(v),92(v),34(v),56(v) 58(v) 14. CR ( 1) C 2 1.99914 -10.12118 96(v),91(g),43(v) 15. CR ( 1) C 3 1.99855 -10.03372 97(v),53(v),92(v),34(v) 94(g),56(v),33(v),96(g) 36(v),38(v) 16. CR ( 1) C 4 1.99871 -10.16251 94(g),97(g),96(v),43(v) 23(v),24(v) 17. CR ( 1) O 5 1.99975 -19.02691 53(v),94(v) 18. CR ( 1) O 8 1.99980 -18.84787 33(v),91(v),87(v) 19. LP ( 1) O 5 1.97787 -0.63071 94(v),53(v),56(v) 20. LP ( 2) O 5 1.81949 -0.35459 95(v),55(v) 21. LP ( 1) O 8 1.97593 -0.65407 33(v),91(v),87(v) 22. LP ( 2) O 8 1.86305 -0.23617 87(v),91(v),38(v),34(v) 80(g) 23. RY*( 1) C 1 0.00272 0.84746 24. RY*( 2) C 1 0.00169 0.61335 25. RY*( 3) C 1 0.00096 2.13302 26. RY*( 4) C 1 0.00022 2.04621 27. RY*( 5) C 1 0.00020 1.14430 28. RY*( 6) C 1 0.00007 1.47181 29. RY*( 7) C 1 0.00005 1.94381 30. RY*( 8) C 1 0.00002 1.68727 31. RY*( 9) C 1 0.00003 2.52950 32. RY*( 10) C 1 0.00000 3.73975 33. RY*( 1) C 2 0.01761 0.68850 34. RY*( 2) C 2 0.00603 1.45596 35. RY*( 3) C 2 0.00344 1.77016 36. RY*( 4) C 2 0.00301 1.59891 37. RY*( 5) C 2 0.00109 1.29965 38. RY*( 6) C 2 0.00100 1.98242 39. RY*( 7) C 2 0.00017 3.94976 40. RY*( 8) C 2 0.00008 2.04515 41. RY*( 9) C 2 0.00001 1.76151 42. RY*( 10) C 2 0.00001 2.30766 43. RY*( 1) C 3 0.00382 0.65964 44. RY*( 2) C 3 0.00243 1.60709 45. RY*( 3) C 3 0.00092 0.71314 46. RY*( 4) C 3 0.00061 1.64447 47. RY*( 5) C 3 0.00021 1.79339 48. RY*( 6) C 3 0.00011 1.79664 49. RY*( 7) C 3 0.00003 2.49861 50. RY*( 8) C 3 0.00004 1.89383 51. RY*( 9) C 3 0.00002 3.84269 52. RY*( 10) C 3 0.00002 2.25959 53. RY*( 1) C 4 0.00863 0.72673 54. RY*( 2) C 4 0.00313 1.62247 55. RY*( 3) C 4 0.00310 1.96595 56. RY*( 4) C 4 0.00173 1.08368 57. RY*( 5) C 4 0.00155 0.82386 58. RY*( 6) C 4 0.00103 2.04505 59. RY*( 7) C 4 0.00017 3.66613 60. RY*( 8) C 4 0.00010 2.19726 61. RY*( 9) C 4 0.00005 1.62979 62. RY*( 10) C 4 0.00001 2.19707 63. RY*( 1) O 5 0.00151 0.97316 64. RY*( 2) O 5 0.00130 1.25650 65. RY*( 3) O 5 0.00038 2.02714 66. RY*( 4) O 5 0.00008 1.94181 67. RY*( 5) O 5 0.00002 3.04517 68. RY*( 6) O 5 0.00001 1.95170 69. RY*( 7) O 5 0.00000 1.68774 70. RY*( 8) O 5 0.00000 1.91842 71. RY*( 9) O 5 0.00001 2.45093 72. RY*( 10) O 5 0.00001 2.12254 73. RY*( 1) H 6 0.00185 0.56485 74. RY*( 1) H 7 0.00119 0.56868 75. RY*( 1) O 8 0.00249 1.21157 76. RY*( 2) O 8 0.00097 1.10469 77. RY*( 3) O 8 0.00083 2.53558 78. RY*( 4) O 8 0.00013 2.73252 79. RY*( 5) O 8 0.00006 1.28196 80. RY*( 6) O 8 0.00001 2.03481 81. RY*( 7) O 8 0.00000 1.80873 82. RY*( 8) O 8 0.00000 1.87633 83. RY*( 9) O 8 0.00001 3.09942 84. RY*( 10) O 8 0.00000 1.90646 85. RY*( 1) H 9 0.00181 0.63452 86. RY*( 1) H 10 0.00181 0.63452 87. BD*( 1) C 1 - C 2 0.08779 0.35842 88. BD*( 1) C 1 - C 4 0.02192 0.35579 89. BD*( 1) C 1 - H 9 0.01834 0.41438 90. BD*( 1) C 1 - H 10 0.01834 0.41438 91. BD*( 1) C 2 - C 3 0.05228 0.59856 92. BD*( 1) C 2 - O 8 0.02208 0.64576 93. BD*( 2) C 2 - O 8 0.22201 0.03875 95(v),89(v),90(v),76(g) 37(g),35(g),41(g),45(v) 94. BD*( 1) C 3 - C 4 0.02045 0.59942 95. BD*( 2) C 3 - C 4 0.19506 0.02503 93(v),45(g),55(g),89(v) 90(v) 96. BD*( 1) C 3 - H 7 0.03050 0.42428 97. BD*( 1) C 4 - O 5 0.03883 0.33576 98. BD*( 1) O 5 - H 6 0.00923 0.37786 ------------------------------- Total Lewis 43.18259 ( 98.1423%) Valence non-Lewis 0.73681 ( 1.6746%) Rydberg non-Lewis 0.08059 ( 0.1832%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C4H4O2\AVANAARTSEN\12-Apr-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\C4H4O2\\0,1\C\C,1,1.537068121\C,2,1.358111097,1,90.99384664\C,3,1.34 2722832,2,95.02248274,1,-0.00000085,0\O,4,1.345873109,3,133.8585874,2, -180.,0\H,5,0.97160524,4,107.6860229,3,0.,0\H,3,1.101543085,2,134.9812 997,1,-180.,0\O,2,1.204318963,3,134.8383197,4,-180.,0\H,1,1.115031432, 2,113.6010744,3,112.446128,0\H,1,1.115031432,2,113.6010744,3,-112.4461 28,0\\Version=ES64L-G16RevB.01\State=1-A'\HF=-305.2040263\RMSD=4.643e- 09\Dipole=1.5083055,0.,-0.7150224\Quadrupole=2.5591212,1.1112388,-3.67 03601,0.,4.681618,0.\PG=CS [SG(C4H2O2),X(H2)]\\@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 22.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:51:30 2019.