Entering Link 1 = C:\G09W\l1.exe PID= 4744. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 16-Feb-2012 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\kc2109\Computational Labs\Module 3\Optional\Ketene\kc_ ketene_opt.chk ----------------------------------------------- # opt hf/3-21g pop=(nbo,full) geom=connectivity ----------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1,7; 99/9=1/99; ---------- Ketene Opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 Variables: B1 1.2584 B2 1.32592 B3 1.09827 B4 1.09826 A1 122.71594 A2 122.71594 A3 122.71798 D1 -179.99882 D2 0.00161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2584 estimate D2E/DX2 ! ! R2 R(2,3) 1.3259 estimate D2E/DX2 ! ! R3 R(3,4) 1.0983 estimate D2E/DX2 ! ! R4 R(3,5) 1.0983 estimate D2E/DX2 ! ! A1 A(1,2,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,3,4) 122.7159 estimate D2E/DX2 ! ! A3 A(2,3,5) 122.718 estimate D2E/DX2 ! ! A4 A(4,3,5) 114.5661 estimate D2E/DX2 ! ! D1 D(1,2,3,4) -179.9988 estimate D2E/DX2 ! ! D2 D(1,2,3,5) 0.0016 estimate D2E/DX2 ! ! D3 D(2,3,4,5) -179.9996 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 21 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.258400 3 6 0 1.115573 0.000000 1.975024 4 1 0 1.115573 -0.000019 3.073290 5 1 0 2.114424 0.000026 1.518429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.258400 0.000000 3 C 2.268308 1.325916 0.000000 4 H 3.269498 2.130336 1.098267 0.000000 5 H 2.603155 2.130353 1.098263 1.848052 0.000000 Stoichiometry C2H2O Framework group C1[X(C2H2O)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.167758 0.170638 0.000003 2 6 0 0.086662 -0.473414 -0.000005 3 6 0 -1.099945 0.118209 0.000001 4 1 0 -2.043469 -0.443887 0.000013 5 1 0 -1.218897 1.210011 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 101.6288738 12.0650075 10.7846887 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 31 basis functions, 51 primitive gaussians, 31 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.7206612049 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 31 RedAO= T NBF= 31 NBsUse= 31 1.00D-06 NBFU= 31 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=944673. SCF Done: E(RHF) = -150.773986736 A.U. after 14 cycles Convg = 0.4863D-08 -V/T = 2.0048 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.54956 -11.33339 -11.20038 -1.43187 -1.03581 Alpha occ. eigenvalues -- -0.74705 -0.65747 -0.62414 -0.62064 -0.49937 Alpha occ. eigenvalues -- -0.36383 Alpha virt. eigenvalues -- 0.02559 0.18701 0.30468 0.32813 0.52308 Alpha virt. eigenvalues -- 0.53844 0.90146 0.93291 0.96700 1.03412 Alpha virt. eigenvalues -- 1.07018 1.14835 1.21932 1.32602 1.51792 Alpha virt. eigenvalues -- 1.81650 1.81847 1.92085 1.97939 3.38150 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.54956 -11.33339 -11.20038 -1.43187 -1.03581 1 1 O 1S 0.98368 0.00004 0.00003 -0.21647 0.07220 2 2S 0.09852 0.00057 -0.00011 0.20847 -0.07066 3 2PX -0.00368 0.00039 0.00024 -0.10581 -0.04428 4 2PY -0.00251 -0.00031 0.00006 -0.04990 0.01234 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.05114 0.00186 -0.00133 0.68758 -0.26786 7 3PX 0.01227 0.00093 0.00091 -0.11869 -0.02225 8 3PY 0.00754 0.00460 -0.00016 -0.06557 0.00717 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S -0.00017 0.98667 0.00036 -0.11166 -0.11747 11 2S -0.00048 0.09329 -0.00442 0.13373 0.14918 12 2PX 0.00200 0.00023 0.00241 0.11126 -0.21117 13 2PY 0.00098 0.00227 -0.00123 0.08047 0.05690 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.02024 -0.05852 0.02735 0.10914 0.25875 16 3PX 0.01604 0.01785 -0.01163 -0.05227 -0.07809 17 3PY 0.01229 -0.01158 0.00720 -0.02278 0.03316 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.00008 -0.00093 0.98674 -0.02335 -0.18196 20 2S 0.00009 -0.00475 0.09613 0.02739 0.19929 21 2PX -0.00053 -0.00254 0.00091 0.03302 0.09958 22 2PY 0.00078 0.00116 -0.00044 -0.00779 -0.05137 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.00140 0.03224 -0.06861 0.01707 0.40066 25 3PX -0.00379 0.01770 -0.00753 0.00897 0.00190 26 3PY -0.00926 -0.00758 0.00293 0.03816 -0.01272 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 H 1S -0.00127 -0.00122 -0.00130 0.00778 0.08329 29 2S -0.00221 0.00279 0.01171 0.00513 0.00064 30 5 H 1S 0.00117 -0.00142 -0.00115 0.00434 0.08697 31 2S 0.00434 0.00207 0.01220 -0.01712 0.00827 6 7 8 9 10 O O O O O Eigenvalues -- -0.74705 -0.65747 -0.62414 -0.62064 -0.49937 1 1 O 1S -0.08940 0.05247 -0.02329 0.00000 0.00992 2 2S 0.08906 -0.05097 0.02447 0.00000 -0.00800 3 2PX 0.24463 -0.26371 0.00735 -0.00001 0.27042 4 2PY 0.11533 -0.11375 0.22407 -0.00002 -0.22802 5 2PZ 0.00000 -0.00001 0.00003 0.43759 0.00001 6 3S 0.35818 -0.20356 0.10410 -0.00001 -0.07652 7 3PX 0.22878 -0.27348 0.00929 -0.00001 0.31075 8 3PY 0.12084 -0.11251 0.23734 -0.00002 -0.25350 9 3PZ 0.00000 -0.00001 0.00004 0.45573 0.00001 10 2 C 1S 0.12339 0.02660 0.03592 0.00000 -0.04724 11 2S -0.15956 -0.02226 -0.04474 0.00000 0.05600 12 2PX -0.05301 0.30086 -0.16713 0.00002 -0.01277 13 2PY -0.05548 0.08502 0.17113 -0.00001 -0.20013 14 2PZ 0.00000 0.00000 0.00002 0.24682 0.00000 15 3S -0.36286 -0.14840 -0.08054 0.00000 0.15439 16 3PX 0.07268 0.07869 -0.12794 0.00001 0.14877 17 3PY -0.01772 0.00746 0.15161 -0.00001 -0.22900 18 3PZ 0.00000 0.00000 0.00002 0.22407 0.00000 19 3 C 1S -0.08998 -0.02414 0.00608 0.00000 -0.00630 20 2S 0.08271 0.01809 0.00091 0.00000 0.00369 21 2PX -0.19349 -0.14349 0.24054 -0.00002 0.12825 22 2PY 0.07996 0.25743 0.17918 -0.00001 0.18000 23 2PZ 0.00000 0.00000 0.00000 0.10658 0.00000 24 3S 0.37433 0.11819 -0.10396 0.00001 0.16068 25 3PX -0.06561 -0.05579 0.16821 -0.00001 0.13110 26 3PY 0.01229 0.21871 0.19207 -0.00001 0.10462 27 3PZ 0.00000 0.00000 0.00000 0.08165 0.00000 28 4 H 1S 0.13688 0.02149 -0.19564 0.00002 -0.15651 29 2S 0.08970 0.03526 -0.13810 0.00001 -0.17876 30 5 H 1S 0.12437 0.18317 0.09340 -0.00001 0.14507 31 2S 0.08645 0.11243 0.06116 0.00000 0.14060 11 12 13 14 15 O V V V V Eigenvalues -- -0.36383 0.02559 0.18701 0.30468 0.32813 1 1 O 1S 0.00000 0.00546 0.00000 -0.00512 -0.04362 2 2S 0.00000 -0.01589 0.00000 0.01158 0.03134 3 2PX 0.00001 -0.09745 0.00000 -0.03950 -0.10500 4 2PY 0.00000 0.31537 0.00000 0.05772 -0.08641 5 2PZ -0.27971 0.00000 -0.18963 0.00000 0.00000 6 3S 0.00000 0.02320 0.00001 0.00207 0.35858 7 3PX 0.00001 -0.16134 -0.00001 -0.04253 -0.20805 8 3PY 0.00000 0.45783 0.00000 0.07748 -0.19526 9 3PZ -0.36154 0.00000 -0.32728 0.00000 0.00000 10 2 C 1S 0.00000 -0.06958 0.00000 0.00255 0.03420 11 2S 0.00000 0.01750 0.00000 -0.00892 -0.00172 12 2PX 0.00000 0.04837 0.00000 0.04591 -0.08260 13 2PY 0.00000 -0.33806 0.00000 -0.06669 -0.02115 14 2PZ 0.23934 0.00000 0.40043 0.00000 -0.00001 15 3S -0.00001 0.56711 -0.00001 0.21953 -0.32921 16 3PX 0.00001 -0.07441 -0.00001 -0.00454 -0.32838 17 3PY 0.00000 -0.42604 0.00000 -0.00680 0.18617 18 3PZ 0.21845 0.00000 0.76966 0.00000 -0.00002 19 3 C 1S 0.00000 0.05851 0.00000 -0.13646 0.00520 20 2S 0.00000 -0.06607 0.00000 0.05358 0.01619 21 2PX 0.00001 -0.14168 0.00000 -0.18205 -0.08925 22 2PY 0.00000 0.06655 -0.00001 0.05533 -0.27442 23 2PZ 0.35272 0.00001 -0.27649 0.00000 0.00001 24 3S 0.00001 -0.40934 -0.00001 1.74360 -0.29407 25 3PX 0.00001 -0.09362 -0.00001 -0.86300 -0.60017 26 3PY 0.00000 0.08399 -0.00002 0.27624 -1.20362 27 3PZ 0.44526 0.00001 -0.69097 0.00000 0.00003 28 4 H 1S 0.00000 -0.02876 0.00000 -0.03984 -0.04903 29 2S 0.00000 0.02330 -0.00001 -1.51231 -1.28944 30 5 H 1S 0.00000 0.06736 0.00000 -0.02700 0.05707 31 2S 0.00000 0.28813 0.00002 -1.21578 1.49624 16 17 18 19 20 V V V V V Eigenvalues -- 0.52308 0.53844 0.90146 0.93291 0.96700 1 1 O 1S 0.11528 0.02929 -0.01703 0.00000 0.03580 2 2S -0.03967 -0.00267 0.03744 0.00000 -0.05866 3 2PX 0.12272 0.11603 -0.16723 0.00000 0.20049 4 2PY 0.11546 -0.01498 0.05029 0.00000 0.07966 5 2PZ 0.00000 0.00000 0.00000 0.05402 0.00000 6 3S -1.47405 -0.36369 -0.06523 0.00000 0.06214 7 3PX 0.55658 0.41624 -0.20148 0.00000 0.21187 8 3PY 0.45670 -0.11998 0.13088 0.00000 0.15841 9 3PZ 0.00001 0.00000 0.00000 0.11770 0.00000 10 2 C 1S -0.04495 -0.15204 0.06812 0.00000 -0.02852 11 2S -0.03861 0.09462 -0.04951 0.00000 -0.07592 12 2PX 0.15287 -0.15492 -0.63167 0.00000 0.49674 13 2PY 0.07781 0.10694 0.51436 -0.00001 0.95132 14 2PZ 0.00000 0.00000 0.00000 0.89753 0.00000 15 3S 0.33555 3.44150 -0.28211 0.00000 0.33891 16 3PX 1.89303 -1.55465 1.06029 0.00000 -0.45864 17 3PY 0.71806 1.37628 -0.90123 0.00000 -0.60669 18 3PZ 0.00001 0.00002 0.00000 -0.89226 0.00000 19 3 C 1S -0.00784 0.11575 0.00635 0.00000 0.01403 20 2S -0.03209 0.02688 0.13656 0.00000 -0.09134 21 2PX -0.09232 -0.04150 0.43269 0.00001 -0.21572 22 2PY -0.19493 0.01058 -0.24662 0.00000 0.21461 23 2PZ 0.00000 0.00000 0.00000 0.56127 0.00001 24 3S 0.80009 -2.70428 0.81514 0.00000 -0.17576 25 3PX 0.11043 -2.47055 -0.40717 0.00000 0.05801 26 3PY -1.17016 0.92310 0.32593 0.00000 -0.29371 27 3PZ 0.00000 0.00001 0.00000 -0.30082 -0.00001 28 4 H 1S 0.15148 -0.02537 -0.07347 0.00000 -0.10255 29 2S -0.70238 -0.43950 -0.10030 0.00000 -0.09972 30 5 H 1S -0.14241 -0.07325 -0.03069 0.00000 0.13508 31 2S 0.91435 -0.12425 -0.17628 0.00000 0.16229 21 22 23 24 25 V V V V V Eigenvalues -- 1.03412 1.07018 1.14835 1.21932 1.32602 1 1 O 1S 0.00000 -0.01003 -0.01755 -0.02775 0.02514 2 2S 0.00000 0.00193 -0.00450 0.01582 -0.05794 3 2PX 0.00000 -0.01776 -0.00323 0.19092 -0.02582 4 2PY 0.00000 -0.07905 -0.21375 -0.02397 0.04005 5 2PZ 0.02353 0.00000 0.00000 0.00000 0.00000 6 3S 0.00001 0.01236 0.15033 0.75984 -0.29523 7 3PX 0.00000 -0.09988 -0.15363 -0.23073 0.13409 8 3PY 0.00000 -0.06551 -0.05565 -0.06447 0.00627 9 3PZ 0.11731 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00000 -0.03877 0.02821 0.00732 -0.01341 11 2S 0.00000 0.05950 -0.67796 0.29704 0.00850 12 2PX 0.00000 -0.61649 -0.37692 0.31792 -0.08012 13 2PY 0.00001 0.13449 0.10129 0.12824 -0.07197 14 2PZ 0.57862 0.00000 0.00000 0.00000 0.00000 15 3S 0.00000 -0.31805 0.36025 -0.42327 0.06040 16 3PX -0.00001 0.31771 -0.17108 -1.10524 0.41633 17 3PY -0.00001 -0.12370 -0.34688 -1.02644 0.34144 18 3PZ -0.88376 0.00000 0.00001 0.00001 0.00000 19 3 C 1S 0.00000 0.08591 -0.01328 -0.00131 -0.00032 20 2S 0.00000 0.08405 -0.31273 0.12155 -0.04870 21 2PX -0.00002 -0.58342 -0.66553 -0.14099 -0.36219 22 2PY -0.00001 0.20716 -0.03918 -0.94750 -0.51598 23 2PZ -0.94066 0.00001 0.00001 0.00001 0.00001 24 3S -0.00001 -0.29838 0.10613 -0.21629 0.13014 25 3PX 0.00002 0.81422 0.69224 0.81606 0.25250 26 3PY 0.00001 -0.19793 0.72307 2.37704 0.18890 27 3PZ 1.10831 -0.00001 -0.00002 -0.00003 -0.00001 28 4 H 1S 0.00000 0.65853 -0.30775 0.46523 -0.94096 29 2S 0.00000 -0.04644 0.61883 0.70654 0.99406 30 5 H 1S 0.00000 0.58151 -0.72286 -0.09123 0.79905 31 2S 0.00000 -0.17915 0.08341 -1.09012 -0.84309 26 27 28 29 30 V V V V V Eigenvalues -- 1.51792 1.81650 1.81847 1.92085 1.97939 1 1 O 1S 0.00978 -0.00001 -0.04473 0.02182 0.01767 2 2S -0.01820 0.00003 0.15567 -0.11235 -0.11146 3 2PX -0.08058 0.00010 0.44285 -0.88870 -0.04108 4 2PY -0.19176 0.00015 0.62056 0.37035 -0.69841 5 2PZ 0.00000 -1.02545 0.00024 0.00001 0.00000 6 3S -0.27142 0.00006 0.28441 0.15924 0.16897 7 3PX 0.18639 -0.00016 -0.72703 1.04130 -0.06857 8 3PY 0.09866 -0.00017 -0.67431 -0.38718 0.91774 9 3PZ 0.00000 1.11263 -0.00026 -0.00001 0.00001 10 2 C 1S 0.02625 0.00000 -0.01414 0.00257 0.02541 11 2S -1.14267 0.00009 0.36951 0.30433 1.11969 12 2PX 0.19897 -0.00006 -0.23739 0.12461 -0.08879 13 2PY -0.10376 -0.00001 -0.03761 0.10284 0.10738 14 2PZ 0.00000 0.03992 -0.00001 0.00000 0.00000 15 3S 2.19239 -0.00052 -2.19456 -0.21828 -2.99771 16 3PX -0.64633 0.00016 0.62626 -0.33387 1.52818 17 3PY 0.59804 -0.00012 -0.53814 -0.05207 -0.96332 18 3PZ 0.00001 -0.40134 0.00009 0.00001 -0.00001 19 3 C 1S 0.04447 0.00000 0.00664 0.00717 -0.01078 20 2S -0.84910 -0.00027 -1.18267 -0.48509 -1.04825 21 2PX 0.40970 0.00000 -0.01122 -0.19391 0.04547 22 2PY -0.20270 0.00001 0.02259 -0.08648 0.04725 23 2PZ 0.00000 0.00792 0.00000 0.00000 0.00000 24 3S 0.34737 0.00066 2.82889 0.49374 3.57832 25 3PX -1.18923 0.00015 0.62156 0.43593 0.96242 26 3PY 0.40986 -0.00007 -0.23662 0.51440 -0.57408 27 3PZ 0.00000 0.12422 -0.00003 -0.00001 -0.00001 28 4 H 1S 0.33665 -0.00001 -0.02106 0.10951 -0.11950 29 2S -0.89297 -0.00008 -0.35519 0.15143 -0.30038 30 5 H 1S 0.46978 -0.00002 -0.09534 -0.14831 -0.09116 31 2S -0.86973 -0.00007 -0.32706 -0.28040 -0.23366 31 V Eigenvalues -- 3.38150 1 1 O 1S 0.05531 2 2S -1.73275 3 2PX 0.21702 4 2PY 0.15721 5 2PZ 0.00000 6 3S 2.74718 7 3PX -0.86111 8 3PY -0.53758 9 3PZ -0.00001 10 2 C 1S 0.02364 11 2S -0.00750 12 2PX -0.20435 13 2PY -0.10630 14 2PZ 0.00000 15 3S -1.28395 16 3PX -0.96198 17 3PY -0.77192 18 3PZ -0.00001 19 3 C 1S -0.00667 20 2S -0.00846 21 2PX 0.05327 22 2PY -0.04902 23 2PZ 0.00000 24 3S 0.13293 25 3PX 0.23144 26 3PY 0.59782 27 3PZ 0.00000 28 4 H 1S 0.11542 29 2S 0.10262 30 5 H 1S -0.10850 31 2S -0.25814 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.06217 2 2S 0.07079 0.13870 3 2PX -0.03422 0.02790 0.43147 4 2PY -0.02907 0.02371 0.00588 0.26218 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53945 6 3S -0.52873 0.40533 0.12134 0.13549 0.00000 7 3PX 0.00844 0.02019 0.45137 -0.01133 0.00000 8 3PY -0.00525 0.02180 -0.00196 0.28212 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.60109 10 2 C 1S 0.00924 -0.00709 0.05612 0.06767 0.00000 11 2S -0.00790 0.00545 -0.07813 -0.08705 0.00000 12 2PX -0.02614 0.02854 -0.19884 -0.16608 0.00000 13 2PY -0.01780 0.01873 -0.19978 0.12919 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.08212 15 3S 0.08604 -0.04307 -0.06314 -0.16100 0.00000 16 3PX 0.04708 -0.01129 0.09051 -0.12312 0.00000 17 3PY 0.03117 -0.00461 -0.13244 0.16963 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.07390 19 3 C 1S -0.00281 0.00260 -0.01307 -0.01170 0.00000 20 2S 0.00424 -0.00388 0.00952 0.01589 0.00000 21 2PX 0.00992 -0.01053 0.03811 0.03649 0.00000 22 2PY 0.00543 -0.00194 0.00952 -0.04241 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 -0.10404 24 3S 0.00122 -0.00276 0.16709 -0.05225 0.00000 25 3PX -0.01042 0.00288 0.06867 0.01232 0.00000 26 3PY -0.02269 0.00349 -0.05682 -0.01263 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 -0.17762 28 4 H 1S -0.01005 0.00634 -0.04090 0.01167 0.00000 29 2S -0.01592 0.01010 -0.07454 0.03182 0.00000 30 5 H 1S 0.00850 -0.00452 0.03544 -0.03558 0.00000 31 2S 0.01342 -0.00277 0.06281 -0.04046 0.00000 6 7 8 9 10 6 3S 1.46713 7 3PX 0.07706 0.47704 8 3PY 0.12582 -0.02087 0.30456 9 3PZ 0.00000 0.00000 0.00000 0.67679 10 2 C 1S 0.00533 0.04679 0.08687 0.00000 2.03848 11 2S -0.01873 -0.06509 -0.09773 0.00000 0.07012 12 2PX 0.07261 -0.21682 -0.17096 0.00000 0.01735 13 2PY 0.07200 -0.21470 0.14046 0.00000 -0.00484 14 2PZ 0.00000 0.00000 0.00000 0.05190 0.00000 15 3S -0.23081 -0.02739 -0.18166 0.00000 -0.31845 16 3PX -0.06096 0.09659 -0.13015 0.00000 0.06410 17 3PY 0.00048 -0.14747 0.18565 -0.00001 0.00299 18 3PZ 0.00000 0.00000 0.00000 0.04627 0.00000 19 3 C 1S 0.01033 -0.01632 -0.01011 0.00000 0.02438 20 2S -0.01787 0.01505 0.01367 0.00000 -0.04116 21 2PX -0.05763 0.06184 0.03175 0.00000 -0.08600 22 2PY -0.02103 0.01513 -0.04450 0.00000 0.04540 23 2PZ 0.00000 0.00000 0.00000 -0.15790 0.00000 24 3S -0.01691 0.18258 -0.06314 0.00000 0.04164 25 3PX 0.00246 0.08281 0.00904 0.00000 0.01302 26 3PY 0.00394 -0.05414 -0.01351 0.00000 -0.00191 27 3PZ 0.00000 0.00000 0.00000 -0.24753 0.00000 28 4 H 1S 0.03873 -0.05561 0.01487 0.00000 0.01194 29 2S 0.05543 -0.09318 0.03815 0.00000 0.03521 30 5 H 1S -0.02898 0.04374 -0.03969 0.00000 0.00924 31 2S -0.02107 0.07041 -0.04421 0.00000 0.02440 11 12 13 14 15 11 2S 0.15991 12 2PX -0.01618 0.35681 13 2PY 0.01512 -0.00118 0.17873 14 2PZ 0.00000 0.00000 0.00000 0.23641 15 3S 0.24211 -0.11265 -0.02762 0.00000 0.53492 16 3PX -0.03245 0.09998 -0.11518 0.00000 -0.06346 17 3PY -0.03233 -0.05746 0.14685 0.00000 -0.07006 18 3PZ 0.00000 0.00000 0.00000 0.21518 0.00000 19 3 C 1S -0.04088 0.06955 -0.01641 0.00000 0.02438 20 2S 0.03818 -0.07589 0.01957 0.00000 0.05053 21 2PX 0.09904 -0.18422 0.04470 0.00000 0.24293 22 2PY -0.05004 0.10190 0.01709 0.00000 -0.13613 23 2PZ 0.00000 0.00000 0.00000 0.22145 -0.00001 24 3S 0.03331 -0.10366 -0.07268 0.00000 -0.03689 25 3PX 0.02939 -0.08504 0.00464 0.00000 0.07786 26 3PY -0.01415 0.07726 0.06432 0.00000 -0.07004 27 3PZ 0.00000 0.00000 0.00000 0.25345 -0.00001 28 4 H 1S -0.01795 0.03435 -0.00513 0.00000 -0.07771 29 2S -0.03588 0.06335 0.02121 0.00000 -0.10684 30 5 H 1S -0.01310 0.02634 0.00184 0.00000 -0.06877 31 2S -0.02416 0.02722 -0.02765 0.00000 -0.06140 16 17 18 19 20 16 3PX 0.11904 17 3PY -0.11132 0.15551 18 3PZ 0.00000 0.00000 0.19586 19 3 C 1S -0.01242 0.01078 0.00000 2.03215 20 2S -0.02066 0.00939 0.00000 0.10012 0.11383 21 2PX -0.09323 0.02407 0.00000 0.00707 0.00589 22 2PY 0.06876 -0.03017 0.00000 -0.00871 0.00320 23 2PZ 0.00000 0.00000 0.20187 0.00000 0.00000 24 3S 0.08577 -0.09259 0.00000 -0.35842 0.21433 25 3PX -0.02290 -0.00844 0.00000 -0.00110 -0.01197 26 3PY 0.01555 0.01056 0.00000 -0.00310 0.00872 27 3PZ 0.00000 0.00000 0.23113 0.00000 0.00000 28 4 H 1S 0.01290 0.01298 0.00000 -0.05931 0.05530 29 2S -0.00015 0.03721 0.00000 0.00535 0.01731 30 5 H 1S 0.05215 -0.03418 0.00000 -0.06603 0.06314 31 2S 0.05688 -0.04567 0.00000 -0.00016 0.02420 21 22 23 24 25 21 2PX 0.28670 22 2PY 0.01680 0.27973 23 2PZ 0.00000 0.00000 0.27154 24 3S -0.10693 0.10000 0.00000 0.71458 25 3PX 0.15682 0.06796 0.00000 -0.05114 0.10673 26 3PY 0.05176 0.22174 0.00000 0.04483 0.06642 27 3PZ 0.00000 0.00000 0.33151 0.00001 0.00000 28 4 H 1S -0.17629 -0.10218 0.00000 0.16505 -0.12677 29 2S -0.15664 -0.08150 0.00000 0.04603 -0.10900 30 5 H 1S -0.00094 0.19088 0.00000 0.23351 0.03306 31 2S 0.00029 0.14366 0.00000 0.12826 0.03313 26 27 28 29 30 26 3PY 0.19518 27 3PZ 0.00000 0.40985 28 4 H 1S -0.09663 0.00000 0.17794 29 2S -0.07238 0.00000 0.13622 0.12099 30 5 H 1S 0.14752 0.00000 -0.02547 -0.04231 0.17275 31 2S 0.10266 0.00000 -0.03838 -0.04361 0.11618 31 31 2S 0.08832 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.06217 2 2S 0.01481 0.13870 3 2PX 0.00000 0.00000 0.43147 4 2PY 0.00000 0.00000 0.00000 0.26218 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53945 6 3S -0.09680 0.29995 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.22513 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14071 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.29980 10 2 C 1S 0.00000 0.00000 -0.00010 -0.00008 0.00000 11 2S -0.00005 0.00037 0.00671 0.00445 0.00000 12 2PX -0.00038 0.00328 0.02376 0.01529 0.00000 13 2PY -0.00015 0.00128 0.01839 -0.00256 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00288 15 3S 0.00334 -0.00870 0.00594 0.00902 0.00000 16 3PX 0.00325 -0.00363 -0.00433 0.01114 0.00000 17 3PY 0.00128 -0.00088 0.01198 0.00850 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00768 19 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 -0.00006 -0.00356 0.00003 0.00000 25 3PX -0.00013 0.00022 -0.00419 -0.00002 0.00000 26 3PY -0.00001 0.00001 0.00009 -0.00014 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00200 28 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 0.00001 0.00009 -0.00001 0.00000 30 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 2S 0.00002 -0.00003 -0.00059 -0.00017 0.00000 6 7 8 9 10 6 3S 1.46713 7 3PX 0.00000 0.47704 8 3PY 0.00000 0.00000 0.30456 9 3PZ 0.00000 0.00000 0.00000 0.67679 10 2 C 1S 0.00020 -0.00422 -0.00466 0.00000 2.03848 11 2S -0.00450 0.02535 0.02268 0.00000 0.01342 12 2PX 0.01683 0.04569 0.04036 0.00000 0.00000 13 2PY 0.00994 0.05069 0.00631 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00963 0.00000 15 3S -0.10333 0.01053 0.04162 0.00000 -0.05742 16 3PX -0.03238 -0.00299 0.03538 0.00000 0.00000 17 3PY 0.00015 0.04008 0.04890 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.01968 0.00000 19 3 C 1S 0.00000 0.00003 0.00000 0.00000 0.00000 20 2S -0.00019 -0.00055 -0.00001 0.00000 -0.00030 21 2PX -0.00110 -0.00375 -0.00005 0.00000 -0.00155 22 2PY -0.00001 -0.00002 -0.00032 0.00000 -0.00041 23 2PZ 0.00000 0.00000 0.00000 -0.00116 0.00000 24 3S -0.00148 -0.02873 0.00023 0.00000 0.00228 25 3PX 0.00053 -0.02556 -0.00008 0.00000 0.00137 26 3PY 0.00002 0.00049 -0.00112 0.00000 0.00010 27 3PZ 0.00000 0.00000 0.00000 -0.02054 0.00000 28 4 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 29 2S 0.00046 0.00190 -0.00015 0.00000 0.00034 30 5 H 1S -0.00005 -0.00027 -0.00011 0.00000 0.00000 31 2S -0.00098 -0.00594 -0.00162 0.00000 0.00023 11 12 13 14 15 11 2S 0.15991 12 2PX 0.00000 0.35681 13 2PY 0.00000 0.00000 0.17873 14 2PZ 0.00000 0.00000 0.00000 0.23641 15 3S 0.18433 0.00000 0.00000 0.00000 0.53492 16 3PX 0.00000 0.05288 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.07768 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.11382 0.00000 19 3 C 1S -0.00030 -0.00125 -0.00015 0.00000 0.00133 20 2S 0.00458 0.01329 0.00171 0.00000 0.01481 21 2PX 0.01734 0.03864 0.00623 0.00000 0.04737 22 2PY 0.00437 0.01420 0.00000 0.00000 0.01324 23 2PZ 0.00000 0.00000 0.00000 0.01543 0.00000 24 3S 0.00976 0.02022 -0.00707 0.00000 -0.01995 25 3PX 0.01331 0.00977 0.00072 0.00000 0.04178 26 3PY 0.00319 0.01200 0.00766 0.00000 0.01874 27 3PZ 0.00000 0.00000 0.00000 0.04981 0.00000 28 4 H 1S -0.00003 -0.00015 0.00000 0.00000 -0.00391 29 2S -0.00254 -0.00488 0.00002 0.00000 -0.02302 30 5 H 1S -0.00002 -0.00007 0.00001 0.00000 -0.00346 31 2S -0.00171 -0.00129 -0.00168 0.00000 -0.01323 16 17 18 19 20 16 3PX 0.11904 17 3PY 0.00000 0.15551 18 3PZ 0.00000 0.00000 0.19586 19 3 C 1S 0.00131 0.00057 0.00000 2.03215 20 2S 0.00935 0.00212 0.00000 0.01917 0.11383 21 2PX 0.01071 0.00374 0.00000 0.00000 0.00000 22 2PY 0.01068 -0.00359 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.03967 0.00000 0.00000 24 3S -0.04603 -0.02477 0.00000 -0.06463 0.16318 25 3PX -0.00019 -0.00224 0.00000 0.00000 0.00000 26 3PY 0.00413 0.00431 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.12498 0.00000 0.00000 28 4 H 1S -0.00188 0.00003 0.00000 -0.00107 0.01049 29 2S 0.00005 0.00019 0.00000 0.00043 0.00688 30 5 H 1S -0.00465 -0.00393 0.00000 -0.00119 0.01198 31 2S -0.01293 -0.01339 0.00000 -0.00001 0.00962 21 22 23 24 25 21 2PX 0.28670 22 2PY 0.00000 0.27973 23 2PZ 0.00000 0.00000 0.27154 24 3S 0.00000 0.00000 0.00000 0.71458 25 3PX 0.08295 0.00000 0.00000 0.00000 0.10673 26 3PY 0.00000 0.11729 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.17536 0.00000 0.00000 28 4 H 1S 0.04358 0.01505 0.00000 0.05532 0.05467 29 2S 0.03154 0.00978 0.00000 0.03059 0.05525 30 5 H 1S 0.00003 0.05461 0.00000 0.07827 -0.00180 31 2S -0.00001 0.03347 0.00000 0.08524 -0.00212 26 27 28 29 30 26 3PY 0.19518 27 3PZ 0.00000 0.40985 28 4 H 1S 0.02482 0.00000 0.17794 29 2S 0.02186 0.00000 0.08798 0.12099 30 5 H 1S 0.07362 0.00000 -0.00014 -0.00433 0.17275 31 2S 0.06022 0.00000 -0.00393 -0.01427 0.07504 31 31 2S 0.08832 Gross orbital populations: 1 1 1 O 1S 1.98734 2 2S 0.44532 3 2PX 0.71076 4 2PY 0.44834 5 2PZ 0.84781 6 3S 1.55440 7 3PX 0.80493 8 3PY 0.63261 9 3PZ 0.98422 10 2 C 1S 1.98769 11 2S 0.46063 12 2PX 0.65499 13 2PY 0.34776 14 2PZ 0.42798 15 3S 0.69395 16 3PX 0.14891 17 3PY 0.30622 18 3PZ 0.50170 19 3 C 1S 1.98639 20 2S 0.37996 21 2PX 0.56234 22 2PY 0.54805 23 2PZ 0.50084 24 3S 0.96343 25 3PX 0.33100 26 3PY 0.54246 27 3PZ 0.73746 28 4 H 1S 0.45880 29 2S 0.31917 30 5 H 1S 0.44628 31 2S 0.27827 Condensed to atoms (all electrons): 1 2 3 4 5 1 O 8.126699 0.389607 -0.093159 0.002321 -0.009730 2 C 0.389607 4.745108 0.487026 -0.035778 -0.056133 3 C -0.093159 0.487026 5.396929 0.359196 0.401927 4 H 0.002321 -0.035778 0.359196 0.474892 -0.022663 5 H -0.009730 -0.056133 0.401927 -0.022663 0.411144 Mulliken atomic charges: 1 1 O -0.415738 2 C 0.470171 3 C -0.551920 4 H 0.222033 5 H 0.275455 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.415738 2 C 0.470171 3 C -0.054432 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 136.5513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6763 Y= -0.5728 Z= 0.0000 Tot= 1.7714 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.7157 YY= -15.2014 ZZ= -19.1128 XY= -0.9640 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0390 YY= 2.4752 ZZ= -1.4362 XY= -0.9640 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1663 YYY= 2.6395 ZZZ= 0.0000 XYY= 0.4914 XXY= 0.0212 XXZ= 0.0000 XZZ= 3.5072 YZZ= 0.3408 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -117.7209 YYYY= -25.7381 ZZZZ= -17.9570 XXXY= 1.0338 XXXZ= -0.0001 YYYX= -0.9436 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.5274 XXZZ= -25.5197 YYZZ= -7.9874 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 0.2788 N-N= 5.772066120493D+01 E-N=-4.689174315100D+02 KE= 1.500551569173D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.549556 28.934543 2 O -11.333394 15.876261 3 O -11.200385 15.869804 4 O -1.431870 2.706280 5 O -1.035809 1.736984 6 O -0.747051 1.931666 7 O -0.657466 1.681612 8 O -0.624138 1.269234 9 O -0.620638 1.873613 10 O -0.499374 1.665004 11 O -0.363830 1.482577 12 V 0.025594 1.852500 13 V 0.187005 1.499381 14 V 0.304685 1.044781 15 V 0.328126 1.098101 16 V 0.523083 1.723100 17 V 0.538440 1.729372 18 V 0.901460 2.336926 19 V 0.932910 2.493173 20 V 0.966995 3.157573 21 V 1.034122 2.721494 22 V 1.070183 2.848890 23 V 1.148348 2.898156 24 V 1.219322 2.728990 25 V 1.326021 2.825159 26 V 1.517921 3.289042 27 V 1.816499 4.989271 28 V 1.818474 4.316969 29 V 1.920854 4.840410 30 V 1.979394 4.080563 31 V 3.381497 6.580489 Total kinetic energy from orbitals= 1.500551569173D+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 Analyzing the SCF density Job title: Ketene Opt Storage needed: 3061 in NPA, 3971 in NBO ( 33554331 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99967 -20.23051 2 O 1 S Val( 2S) 1.75459 -1.30321 3 O 1 S Ryd( 3S) 0.00021 3.27372 4 O 1 px Val( 2p) 1.62818 -0.46962 5 O 1 px Ryd( 3p) 0.00051 1.86237 6 O 1 py Val( 2p) 1.14439 -0.28427 7 O 1 py Ryd( 3p) 0.00070 1.87246 8 O 1 pz Val( 2p) 1.84495 -0.49505 9 O 1 pz Ryd( 3p) 0.00096 1.81327 10 C 2 S Cor( 1S) 1.99823 -11.19848 11 C 2 S Val( 2S) 0.95501 -0.24264 12 C 2 S Ryd( 3S) 0.00209 1.51870 13 C 2 px Val( 2p) 0.84505 0.00055 14 C 2 px Ryd( 3p) 0.01839 0.90388 15 C 2 py Val( 2p) 0.68488 -0.02436 16 C 2 py Ryd( 3p) 0.00757 0.92773 17 C 2 pz Val( 2p) 0.89544 -0.10479 18 C 2 pz Ryd( 3p) 0.00090 0.94284 19 C 3 S Cor( 1S) 1.99857 -11.05150 20 C 3 S Val( 2S) 1.08371 -0.30507 21 C 3 S Ryd( 3S) 0.00192 1.65437 22 C 3 px Val( 2p) 1.16362 -0.10882 23 C 3 px Ryd( 3p) 0.00427 0.94057 24 C 3 py Val( 2p) 1.22699 -0.09806 25 C 3 py Ryd( 3p) 0.00192 1.13775 26 C 3 pz Val( 2p) 1.25511 -0.15893 27 C 3 pz Ryd( 3p) 0.00265 0.98872 28 H 4 S Val( 1S) 0.75988 0.13758 29 H 4 S Ryd( 2S) 0.00075 0.92084 30 H 5 S Val( 1S) 0.71834 0.15316 31 H 5 S Ryd( 2S) 0.00055 0.90420 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.37416 1.99967 6.37211 0.00238 8.37416 C 2 0.59245 1.99823 3.38038 0.02894 5.40755 C 3 -0.73877 1.99857 4.72943 0.01076 6.73877 H 4 0.23937 0.00000 0.75988 0.00075 0.76063 H 5 0.28110 0.00000 0.71834 0.00055 0.71890 ======================================================================= * Total * 0.00000 5.99648 15.96015 0.04338 22.00000 Natural Population -------------------------------------------------------- Core 5.99648 ( 99.9413% of 6) Valence 15.96015 ( 99.7509% of 16) Natural Minimal Basis 21.95662 ( 99.8028% of 22) Natural Rydberg Basis 0.04338 ( 0.1972% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.75)2p( 4.62) C 2 [core]2S( 0.96)2p( 2.43)3p( 0.03) C 3 [core]2S( 1.08)2p( 3.65)3p( 0.01) H 4 1S( 0.76) H 5 1S( 0.72) 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 21.13395 0.86605 3 6 0 2 1 1 0.87 2(2) 1.90 21.72125 0.27875 3 6 0 2 1 1 0.14 3(3) 1.90 21.13395 0.86605 3 6 0 2 1 1 0.87 4(4) 1.90 21.72125 0.27875 3 6 0 2 1 1 0.14 5(1) 1.80 21.72125 0.27875 3 6 0 2 0 1 0.14 6(2) 1.80 21.72125 0.27875 3 6 0 2 0 1 0.14 7(1) 1.70 21.72125 0.27875 3 6 0 2 0 1 0.14 8(2) 1.70 21.72125 0.27875 3 6 0 2 0 1 0.14 9(1) 1.60 21.72125 0.27875 3 6 0 2 0 1 0.14 10(2) 1.60 21.72125 0.27875 3 6 0 2 0 1 0.14 11(1) 1.50 21.72125 0.27875 3 6 0 2 0 1 0.14 12(2) 1.50 21.72125 0.27875 3 6 0 2 0 1 0.14 13(1) 1.90 21.72125 0.27875 3 6 0 2 1 1 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 5.99649 ( 99.942% of 6) Valence Lewis 15.72476 ( 98.280% of 16) ================== ============================ Total Lewis 21.72125 ( 98.733% of 22) ----------------------------------------------------- Valence non-Lewis 0.25811 ( 1.173% of 22) Rydberg non-Lewis 0.02064 ( 0.094% of 22) ================== ============================ Total non-Lewis 0.27875 ( 1.267% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98354) BD ( 1) O 1 - C 2 ( 62.06%) 0.7878* O 1 s( 30.60%)p 2.27( 69.40%) 0.0000 -0.5531 -0.0102 0.5022 -0.0085 0.6646 -0.0086 0.0000 0.0000 ( 37.94%) 0.6159* C 2 s( 39.40%)p 1.54( 60.60%) 0.0002 -0.6272 -0.0247 -0.7701 -0.0801 -0.0677 -0.0451 0.0000 0.0000 2. (1.96793) BD ( 2) O 1 - C 2 ( 65.12%) 0.8070* O 1 s( 8.20%)p11.20( 91.80%) 0.0001 0.2862 -0.0053 -0.6347 0.0014 0.7177 -0.0035 0.0000 0.0000 ( 34.88%) 0.5906* C 2 s( 2.24%)p43.59( 97.76%) 0.0001 -0.1432 0.0439 0.0232 0.0784 0.9843 -0.0456 0.0000 0.0000 3. (1.99494) BD ( 1) C 2 - C 3 ( 50.38%) 0.7098* C 2 s( 58.41%)p 0.71( 41.59%) 0.0001 0.7643 -0.0024 -0.6307 -0.0358 0.1295 0.0107 -0.0004 0.0000 ( 49.62%) 0.7044* C 3 s( 34.33%)p 1.91( 65.67%) 0.0001 0.5852 0.0294 0.6963 0.0504 -0.4104 -0.0291 -0.0004 0.0000 4. (1.99908) BD ( 2) C 2 - C 3 ( 40.22%) 0.6342* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0000 -0.0003 0.0000 0.0001 0.0000 0.9995 -0.0308 ( 59.78%) 0.7732* C 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0000 0.0003 0.0000 -0.0002 0.0000 0.9993 -0.0368 5. (1.98801) BD ( 1) C 3 - H 4 ( 62.13%) 0.7882* C 3 s( 30.33%)p 2.30( 69.67%) -0.0001 0.5506 -0.0123 -0.7145 -0.0133 -0.4309 0.0164 0.0000 0.0000 ( 37.87%) 0.6154* H 4 s(100.00%) 1.0000 0.0013 6. (1.95961) BD ( 1) C 3 - H 5 ( 63.54%) 0.7971* C 3 s( 35.42%)p 1.82( 64.58%) -0.0010 0.5950 -0.0116 -0.0253 -0.0154 0.8031 -0.0019 0.0000 0.0000 ( 36.46%) 0.6038* H 5 s(100.00%) 1.0000 0.0012 7. (1.99967) CR ( 1) O 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99824) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 9. (1.99858) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0007 0.0000 -0.0002 0.0000 0.0008 0.0000 0.0000 0.0000 10. (1.98666) LP ( 1) O 1 s( 61.20%)p 0.63( 38.80%) -0.0004 0.7823 -0.0032 0.5873 0.0056 0.2074 0.0017 0.0000 0.0000 11. (1.84499) LP ( 2) O 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0046 12. (0.00092) RY*( 1) O 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0005 0.0000 -0.0012 0.0000 0.0016 -0.0046 1.0000 13. (0.00091) RY*( 2) O 1 s( 4.76%)p19.99( 95.24%) 0.0000 0.0010 0.2183 0.0006 -0.5665 0.0067 0.7946 0.0000 -0.0020 14. (0.00009) RY*( 3) O 1 s( 0.02%)p99.99( 99.98%) 15. (0.00000) RY*( 4) O 1 s( 95.21%)p 0.05( 4.79%) 16. (0.01149) RY*( 1) C 2 s( 3.24%)p29.87( 96.76%) 0.0000 -0.0278 0.1778 -0.0929 0.9066 -0.0652 0.3644 0.0000 0.0000 17. (0.00284) RY*( 2) C 2 s( 0.30%)p99.99( 99.70%) 0.0000 0.0355 0.0416 -0.0074 0.3605 -0.0682 -0.9286 0.0000 0.0000 18. (0.00022) RY*( 3) C 2 s( 96.41%)p 0.04( 3.59%) 0.0000 -0.0040 0.9819 -0.0048 -0.1851 -0.0307 -0.0257 0.0000 0.0000 19. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%) 20. (0.00193) RY*( 1) C 3 s( 29.41%)p 2.40( 70.59%) 0.0000 -0.0152 0.5421 -0.0624 0.7198 0.0300 -0.4277 0.0000 0.0000 21. (0.00053) RY*( 2) C 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0368 0.9993 22. (0.00036) RY*( 3) C 3 s( 2.27%)p43.13( 97.73%) 0.0000 0.0021 0.1505 0.0053 0.4188 0.0109 0.8954 0.0000 0.0000 23. (0.00003) RY*( 4) C 3 s( 68.23%)p 0.47( 31.77%) 24. (0.00075) RY*( 1) H 4 s(100.00%) -0.0013 1.0000 25. (0.00055) RY*( 1) H 5 s(100.00%) -0.0012 1.0000 26. (0.02051) BD*( 1) O 1 - C 2 ( 37.94%) 0.6159* O 1 s( 30.60%)p 2.27( 69.40%) 0.0000 0.5531 0.0102 -0.5022 0.0085 -0.6646 0.0086 0.0000 0.0000 ( 62.06%) -0.7878* C 2 s( 39.40%)p 1.54( 60.60%) -0.0002 0.6272 0.0247 0.7701 0.0801 0.0677 0.0451 0.0000 0.0000 27. (0.05906) BD*( 2) O 1 - C 2 ( 34.88%) 0.5906* O 1 s( 8.20%)p11.20( 91.80%) -0.0001 -0.2862 0.0053 0.6347 -0.0014 -0.7177 0.0035 0.0000 0.0000 ( 65.12%) -0.8070* C 2 s( 2.24%)p43.59( 97.76%) -0.0001 0.1432 -0.0439 -0.0232 -0.0784 -0.9843 0.0456 0.0000 0.0000 28. (0.00663) BD*( 1) C 2 - C 3 ( 49.62%) 0.7044* C 2 s( 58.41%)p 0.71( 41.59%) -0.0001 -0.7643 0.0024 0.6307 0.0358 -0.1295 -0.0107 0.0004 0.0000 ( 50.38%) -0.7098* C 3 s( 34.33%)p 1.91( 65.67%) -0.0001 -0.5852 -0.0294 -0.6963 -0.0504 0.4104 0.0291 0.0004 0.0000 29. (0.15448) BD*( 2) C 2 - C 3 ( 59.78%) 0.7732* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0000 -0.0003 0.0000 0.0001 0.0000 0.9995 -0.0308 ( 40.22%) -0.6342* C 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0000 0.0003 0.0000 -0.0002 0.0000 0.9993 -0.0368 30. (0.01132) BD*( 1) C 3 - H 4 ( 37.87%) 0.6154* C 3 s( 30.33%)p 2.30( 69.67%) 0.0001 -0.5506 0.0123 0.7145 0.0133 0.4309 -0.0164 0.0000 0.0000 ( 62.13%) -0.7882* H 4 s(100.00%) -1.0000 -0.0013 31. (0.00610) BD*( 1) C 3 - H 5 ( 36.46%) 0.6038* C 3 s( 35.42%)p 1.82( 64.58%) 0.0010 -0.5950 0.0116 0.0253 0.0154 -0.8031 0.0019 0.0000 0.0000 ( 63.54%) -0.7971* H 5 s(100.00%) -1.0000 -0.0012 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) O 1 - C 2 90.0 210.8 90.0 233.0 22.3 90.0 7.6 23.2 2. BD ( 2) O 1 - C 2 90.0 210.8 90.0 131.6 79.2 90.0 263.8 127.0 3. BD ( 1) C 2 - C 3 90.0 153.5 90.0 168.1 14.6 90.0 329.5 4.0 4. BD ( 2) C 2 - C 3 90.0 153.5 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 3 - H 4 90.0 210.8 90.0 209.7 1.1 -- -- -- 6. BD ( 1) C 3 - H 5 90.0 96.2 90.0 92.9 3.3 -- -- -- 10. LP ( 1) O 1 -- -- 90.0 19.4 -- -- -- -- 11. LP ( 2) O 1 -- -- 0.0 0.0 -- -- -- -- 29. BD*( 2) C 2 - C 3 90.0 153.5 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) O 1 - C 2 / 16. RY*( 1) C 2 1.79 2.21 0.056 1. BD ( 1) O 1 - C 2 / 20. RY*( 1) C 3 0.86 2.30 0.040 1. BD ( 1) O 1 - C 2 / 26. BD*( 1) O 1 - C 2 0.88 1.90 0.037 1. BD ( 1) O 1 - C 2 / 27. BD*( 2) O 1 - C 2 17.44 1.44 0.143 1. BD ( 1) O 1 - C 2 / 30. BD*( 1) C 3 - H 4 1.01 1.96 0.040 2. BD ( 2) O 1 - C 2 / 16. RY*( 1) C 2 0.61 1.55 0.028 2. BD ( 2) O 1 - C 2 / 20. RY*( 1) C 3 0.67 1.65 0.030 2. BD ( 2) O 1 - C 2 / 26. BD*( 1) O 1 - C 2 13.71 1.25 0.117 2. BD ( 2) O 1 - C 2 / 27. BD*( 2) O 1 - C 2 3.92 0.78 0.050 2. BD ( 2) O 1 - C 2 / 28. BD*( 1) C 2 - C 3 1.58 1.51 0.044 2. BD ( 2) O 1 - C 2 / 30. BD*( 1) C 3 - H 4 8.58 1.30 0.095 2. BD ( 2) O 1 - C 2 / 31. BD*( 1) C 3 - H 5 3.59 1.30 0.061 3. BD ( 1) C 2 - C 3 / 13. RY*( 2) O 1 1.37 3.03 0.058 3. BD ( 1) C 2 - C 3 / 27. BD*( 2) O 1 - C 2 2.63 1.23 0.052 3. BD ( 1) C 2 - C 3 / 30. BD*( 1) C 3 - H 4 2.15 1.75 0.055 4. BD ( 2) C 2 - C 3 / 12. RY*( 1) O 1 1.30 2.24 0.048 4. BD ( 2) C 2 - C 3 / 29. BD*( 2) C 2 - C 3 1.80 0.58 0.030 5. BD ( 1) C 3 - H 4 / 17. RY*( 2) C 2 2.65 1.62 0.059 5. BD ( 1) C 3 - H 4 / 26. BD*( 1) O 1 - C 2 5.48 1.33 0.076 5. BD ( 1) C 3 - H 4 / 28. BD*( 1) C 2 - C 3 1.20 1.59 0.039 6. BD ( 1) C 3 - H 5 / 16. RY*( 1) C 2 2.00 1.65 0.052 6. BD ( 1) C 3 - H 5 / 27. BD*( 2) O 1 - C 2 21.37 0.88 0.123 6. BD ( 1) C 3 - H 5 / 28. BD*( 1) C 2 - C 3 3.73 1.60 0.070 7. CR ( 1) O 1 / 14. RY*( 3) O 1 1.03 22.08 0.134 7. CR ( 1) O 1 / 16. RY*( 1) C 2 7.57 21.15 0.358 7. CR ( 1) O 1 / 26. BD*( 1) O 1 - C 2 0.63 20.85 0.103 7. CR ( 1) O 1 / 27. BD*( 2) O 1 - C 2 0.82 20.39 0.117 8. CR ( 1) C 2 / 20. RY*( 1) C 3 5.79 12.22 0.237 8. CR ( 1) C 2 / 26. BD*( 1) O 1 - C 2 1.88 11.81 0.134 8. CR ( 1) C 2 / 27. BD*( 2) O 1 - C 2 6.43 11.35 0.245 8. CR ( 1) C 2 / 28. BD*( 1) C 2 - C 3 1.71 12.08 0.129 8. CR ( 1) C 2 / 30. BD*( 1) C 3 - H 4 0.59 11.87 0.075 9. CR ( 1) C 3 / 16. RY*( 1) C 2 1.60 11.98 0.124 9. CR ( 1) C 3 / 17. RY*( 2) C 2 1.72 11.96 0.128 9. CR ( 1) C 3 / 18. RY*( 3) C 2 1.39 12.55 0.118 9. CR ( 1) C 3 / 24. RY*( 1) H 4 1.68 11.97 0.127 9. CR ( 1) C 3 / 25. RY*( 1) H 5 1.89 11.96 0.134 9. CR ( 1) C 3 / 26. BD*( 1) O 1 - C 2 1.60 11.67 0.122 9. CR ( 1) C 3 / 27. BD*( 2) O 1 - C 2 3.02 11.21 0.167 10. LP ( 1) O 1 / 16. RY*( 1) C 2 16.14 1.97 0.159 10. LP ( 1) O 1 / 26. BD*( 1) O 1 - C 2 0.58 1.67 0.028 10. LP ( 1) O 1 / 27. BD*( 2) O 1 - C 2 1.73 1.20 0.041 10. LP ( 1) O 1 / 28. BD*( 1) C 2 - C 3 2.23 1.93 0.059 11. LP ( 2) O 1 / 29. BD*( 2) C 2 - C 3 79.58 0.65 0.203 29. BD*( 2) C 2 - C 3 / 19. RY*( 4) C 2 1.01 0.79 0.091 29. BD*( 2) C 2 - C 3 / 21. RY*( 2) C 3 1.28 0.84 0.105 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H2O) 1. BD ( 1) O 1 - C 2 1.98354 -1.28503 27(g),16(g),30(v),26(g) 20(v) 2. BD ( 2) O 1 - C 2 1.96793 -0.63091 26(g),30(v),27(g),31(v) 28(g),20(v),16(g) 3. BD ( 1) C 2 - C 3 1.99494 -1.08063 27(g),30(g),13(v) 4. BD ( 2) C 2 - C 3 1.99908 -0.42985 29(g),12(v) 5. BD ( 1) C 3 - H 4 1.98801 -0.71590 26(v),17(v),28(g),27(v) 6. BD ( 1) C 3 - H 5 1.95961 -0.72406 27(v),28(g),16(v) 7. CR ( 1) O 1 1.99967 -20.23192 16(v),14(g),27(g),26(g) 8. CR ( 1) C 2 1.99824 -11.19871 27(g),20(v),26(g),28(g) 30(v) 9. CR ( 1) C 3 1.99858 -11.05266 27(v),25(v),17(v),24(v) 16(v),26(v),18(v) 10. LP ( 1) O 1 1.98666 -1.05108 16(v),28(v),27(g),26(g) 11. LP ( 2) O 1 1.84499 -0.49497 29(v) 12. RY*( 1) O 1 0.00092 1.81319 13. RY*( 2) O 1 0.00091 1.94836 14. RY*( 3) O 1 0.00009 1.84891 15. RY*( 4) O 1 0.00000 3.21121 16. RY*( 1) C 2 0.01149 0.92241 17. RY*( 2) C 2 0.00284 0.90402 18. RY*( 3) C 2 0.00022 1.50009 19. RY*( 4) C 2 0.00000 0.94818 20. RY*( 1) C 3 0.00193 1.01972 21. RY*( 2) C 3 0.00053 0.99511 22. RY*( 3) C 3 0.00036 1.21133 23. RY*( 4) C 3 0.00003 1.48235 24. RY*( 1) H 4 0.00075 0.91994 25. RY*( 1) H 5 0.00055 0.90338 26. BD*( 1) O 1 - C 2 0.02051 0.61468 27. BD*( 2) O 1 - C 2 0.05906 0.15377 28. BD*( 1) C 2 - C 3 0.00663 0.87887 29. BD*( 2) C 2 - C 3 0.15448 0.15441 21(g),19(g) 30. BD*( 1) C 3 - H 4 0.01132 0.67124 31. BD*( 1) C 3 - H 5 0.00610 0.67199 ------------------------------- Total Lewis 21.72125 ( 98.7330%) Valence non-Lewis 0.25811 ( 1.1732%) Rydberg non-Lewis 0.02064 ( 0.0938%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.073624815 0.000000181 0.083056603 2 6 0.117951109 0.000000153 -0.148206139 3 6 -0.015564348 -0.000000655 0.088179954 4 1 -0.002262996 0.000000620 -0.020846921 5 1 -0.026498950 -0.000000299 -0.002183496 ------------------------------------------------------------------- Cartesian Forces: Max 0.148206139 RMS 0.061839128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.175082118 RMS 0.059501469 Search for a local minimum. Step number 1 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.80209 R2 0.00000 0.60481 R3 0.00000 0.00000 0.33875 R4 0.00000 0.00000 0.00000 0.33875 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.03069 D2 0.00000 0.00000 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00230 ITU= 0 Eigenvalues --- 0.01277 0.03069 0.16000 0.16000 0.25000 Eigenvalues --- 0.33875 0.33875 0.60481 0.80209 RFO step: Lambda=-9.92528858D-02 EMin= 1.27691451D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.08711359 RMS(Int)= 0.02715961 Iteration 2 RMS(Cart)= 0.03949935 RMS(Int)= 0.00149043 Iteration 3 RMS(Cart)= 0.00153378 RMS(Int)= 0.00000041 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37803 -0.08306 0.00000 -0.05310 -0.05310 2.32493 R2 2.50562 -0.00208 0.00000 -0.00170 -0.00170 2.50391 R3 2.07542 -0.02085 0.00000 -0.02743 -0.02743 2.04800 R4 2.07542 -0.02319 0.00000 -0.03051 -0.03051 2.04491 A1 2.14180 0.17508 0.00000 0.28886 0.28886 2.43066 A2 2.14180 0.00586 0.00000 0.01303 0.01303 2.15483 A3 2.14183 -0.01642 0.00000 -0.03651 -0.03651 2.10533 A4 1.99956 0.01056 0.00000 0.02347 0.02347 2.02303 D1 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D2 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.175082 0.000450 NO RMS Force 0.059501 0.000300 NO Maximum Displacement 0.284186 0.001800 NO RMS Displacement 0.125139 0.001200 NO Predicted change in Energy=-4.518043D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.150385 0.000000 -0.016484 2 6 0 0.102393 -0.000001 1.187570 3 6 0 1.154863 0.000000 1.992536 4 1 0 1.080258 -0.000018 3.073718 5 1 0 2.158441 0.000027 1.587804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.230302 0.000000 3 C 2.395795 1.325014 0.000000 4 H 3.326234 2.124565 1.083753 0.000000 5 H 2.811480 2.094641 1.082117 1.835870 0.000000 Stoichiometry C2H2O Framework group C1[X(C2H2O)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.231216 0.121118 0.000002 2 6 0 0.090692 -0.340236 -0.000005 3 6 0 -1.164303 0.084791 0.000002 4 1 0 -2.020316 -0.579862 0.000009 5 1 0 -1.387749 1.143587 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 150.6509085 10.8916180 10.1572768 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 31 basis functions, 51 primitive gaussians, 31 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.5661704872 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 31 RedAO= T NBF= 31 NBsUse= 31 1.00D-06 NBFU= 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=944673. SCF Done: E(RHF) = -150.823228287 A.U. after 14 cycles Convg = 0.2899D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.033698099 -0.000000074 0.095547992 2 6 0.086593073 0.000000356 -0.125518709 3 6 -0.037339542 -0.000000386 0.048796608 4 1 -0.001994518 0.000000168 -0.011899861 5 1 -0.013560913 -0.000000065 -0.006926030 ------------------------------------------------------------------- Cartesian Forces: Max 0.125518709 RMS 0.050113931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.122315927 RMS 0.046282532 Search for a local minimum. Step number 2 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.92D-02 DEPred=-4.52D-02 R= 1.09D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.72737 R2 0.00302 0.63461 R3 -0.01850 -0.01292 0.34040 R4 -0.02127 -0.01859 0.00361 0.34533 A1 0.13981 0.07560 -0.00248 -0.01300 0.20900 A2 0.00411 0.00265 -0.00027 -0.00066 -0.00005 A3 -0.01095 -0.00392 -0.00072 -0.00028 0.00864 A4 0.00684 0.00127 0.00099 0.00094 -0.00860 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.16004 A3 0.00019 0.15903 A4 -0.00023 0.00078 0.15945 D1 0.00000 0.00000 0.00000 0.03069 D2 0.00000 0.00000 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07441958 RMS(Int)= 0.11245803 Iteration 2 RMS(Cart)= 0.08402844 RMS(Int)= 0.05266254 Iteration 3 RMS(Cart)= 0.07120057 RMS(Int)= 0.00563457 Iteration 4 RMS(Cart)= 0.00573589 RMS(Int)= 0.00000161 Iteration 5 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000004 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32493 -0.08659 -0.10619 0.00000 -0.10619 2.21874 R2 2.50391 -0.02381 -0.00341 0.00000 -0.00341 2.50050 R3 2.04800 -0.01173 -0.05485 0.00000 -0.05485 1.99315 R4 2.04491 -0.00999 -0.06102 0.00000 -0.06102 1.98388 A1 2.43066 0.12232 0.57772 0.00000 0.57772 3.00838 A2 2.15483 0.00400 0.02607 0.00000 0.02607 2.18090 A3 2.10533 -0.01375 -0.07301 0.00000 -0.07301 2.03231 A4 2.02303 0.00975 0.04695 0.00000 0.04695 2.06997 D1 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D2 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D3 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.122316 0.000450 NO RMS Force 0.046283 0.000300 NO Maximum Displacement 0.420013 0.001800 NO RMS Displacement 0.222720 0.001200 NO Predicted change in Energy=-5.113763D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.372646 -0.000001 0.071462 2 6 0 0.306555 -0.000001 1.029173 3 6 0 1.208582 -0.000001 1.997280 4 1 0 0.988079 -0.000017 3.028701 5 1 0 2.215002 0.000027 1.698528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.174106 0.000000 3 C 2.491799 1.323210 0.000000 4 H 3.255278 2.112483 1.054727 0.000000 5 H 3.056676 2.022426 1.049825 1.809613 0.000000 Stoichiometry C2H2O Framework group C1[X(C2H2O)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.273878 0.019810 0.000000 2 6 0 -0.102941 -0.066402 0.000001 3 6 0 1.217910 0.012569 -0.000001 4 1 0 1.872732 -0.814267 0.000002 5 1 0 1.628472 0.978785 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 298.3268104 10.1473554 9.8135549 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 31 basis functions, 51 primitive gaussians, 31 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.3101430034 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 31 RedAO= T NBF= 31 NBsUse= 31 1.00D-06 NBFU= 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=944673. SCF Done: E(RHF) = -150.872781557 A.U. after 14 cycles Convg = 0.1843D-08 -V/T = 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.008115648 -0.000000075 0.028193924 2 6 0.018941446 -0.000000103 -0.004333831 3 6 -0.036119114 0.000000312 -0.026388274 4 1 -0.008454982 -0.000000437 0.007981847 5 1 0.017517002 0.000000303 -0.005453665 ------------------------------------------------------------------- Cartesian Forces: Max 0.036119114 RMS 0.015729033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035901606 RMS 0.016671835 Search for a local minimum. Step number 3 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.77668 R2 -0.01212 0.60688 R3 0.00166 -0.00412 0.34171 R4 0.00578 -0.00539 0.00472 0.34590 A1 0.04227 0.02071 -0.00310 -0.01019 0.17972 A2 -0.00703 0.00229 -0.00307 -0.00426 0.01209 A3 0.00480 -0.00336 0.00322 0.00478 -0.00839 A4 0.00223 0.00107 -0.00015 -0.00052 -0.00371 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.16212 A3 -0.00274 0.16316 A4 0.00062 -0.00043 0.15980 D1 0.00000 0.00000 0.00000 0.03069 D2 0.00000 0.00000 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01152 0.03069 0.15282 0.16114 0.18559 Eigenvalues --- 0.33869 0.34971 0.60753 0.78049 RFO step: Lambda=-5.97133948D-03 EMin= 1.15165151D-02 Quartic linear search produced a step of 0.17046. Iteration 1 RMS(Cart)= 0.08145899 RMS(Int)= 0.00469063 Iteration 2 RMS(Cart)= 0.00465385 RMS(Int)= 0.00005705 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21874 -0.02769 -0.01810 -0.02605 -0.04415 2.17459 R2 2.50050 -0.03590 -0.00058 -0.06226 -0.06284 2.43766 R3 1.99315 0.00957 -0.00935 0.03658 0.02723 2.02037 R4 1.98388 0.01834 -0.01040 0.06529 0.05489 2.03877 A1 3.00838 0.02150 0.09848 0.03186 0.13034 3.13873 A2 2.18090 -0.00861 0.00444 -0.06436 -0.05992 2.12098 A3 2.03231 0.00406 -0.01245 0.04161 0.02916 2.06147 A4 2.06997 0.00455 0.00800 0.02275 0.03075 2.10073 D1 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D2 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D3 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.035902 0.000450 NO RMS Force 0.016672 0.000300 NO Maximum Displacement 0.144845 0.001800 NO RMS Displacement 0.082458 0.001200 NO Predicted change in Energy=-4.395408D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.407266 -0.000004 0.146753 2 6 0 0.357631 0.000000 1.006488 3 6 0 1.217821 0.000003 1.967768 4 1 0 0.911430 -0.000019 2.992060 5 1 0 2.265953 0.000027 1.712074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.150744 0.000000 3 C 2.440697 1.289955 0.000000 4 H 3.136038 2.061356 1.069135 0.000000 5 H 3.097795 2.034587 1.078870 1.863625 0.000000 Stoichiometry C2H2O Framework group C1[X(C2H2O)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.249881 -0.000261 0.000000 2 6 0 0.099140 -0.003070 0.000000 3 6 0 -1.190815 -0.002520 0.000000 4 1 0 -1.750197 -0.913642 0.000001 5 1 0 -1.698799 0.949274 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 288.8539399 10.5640112 10.1912936 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 31 basis functions, 51 primitive gaussians, 31 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.2624175038 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 31 RedAO= T NBF= 31 NBsUse= 31 1.00D-06 NBFU= 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=944673. SCF Done: E(RHF) = -150.876032927 A.U. after 13 cycles Convg = 0.6078D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.017023610 -0.000000034 -0.019713408 2 6 0.007869139 -0.000000045 0.014124197 3 6 0.014778489 0.000000103 0.002460800 4 1 -0.000354540 0.000000070 -0.000926180 5 1 -0.005269478 -0.000000095 0.004054591 ------------------------------------------------------------------- Cartesian Forces: Max 0.019713408 RMS 0.008979562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026043687 RMS 0.008777803 Search for a local minimum. Step number 4 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.25D-03 DEPred=-4.40D-03 R= 7.40D-01 SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3688D-01 Trust test= 7.40D-01 RLast= 1.79D-01 DXMaxT set to 5.37D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.96271 R2 0.10543 0.65229 R3 -0.01904 -0.00685 0.34030 R4 -0.05826 -0.03186 0.00682 0.36115 A1 -0.00995 0.00485 -0.00344 -0.00052 0.18421 A2 -0.00479 -0.00885 0.00118 0.00106 0.01892 A3 0.01914 0.01548 -0.00188 -0.00490 -0.01822 A4 -0.01435 -0.00663 0.00070 0.00385 -0.00070 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.15668 A3 0.00169 0.16096 A4 0.00163 -0.00265 0.16102 D1 0.00000 0.00000 0.00000 0.03069 D2 0.00000 0.00000 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01149 0.03069 0.13994 0.16148 0.19978 Eigenvalues --- 0.33830 0.35536 0.62095 1.00350 RFO step: Lambda=-5.87079620D-04 EMin= 1.14872797D-02 Quartic linear search produced a step of -0.18665. Iteration 1 RMS(Cart)= 0.01509924 RMS(Int)= 0.00009473 Iteration 2 RMS(Cart)= 0.00009583 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17459 0.02604 0.00824 0.01632 0.02456 2.19915 R2 2.43766 0.01027 0.01173 -0.00160 0.01013 2.44780 R3 2.02037 -0.00079 -0.00508 0.00501 -0.00007 2.02031 R4 2.03877 -0.00608 -0.01024 -0.00088 -0.01113 2.02764 A1 3.13873 -0.00084 -0.02433 0.02670 0.00237 3.14109 A2 2.12098 -0.00264 0.01118 -0.02815 -0.01697 2.10401 A3 2.06147 0.00406 -0.00544 0.02726 0.02182 2.08329 A4 2.10073 -0.00142 -0.00574 0.00089 -0.00485 2.09588 D1 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D2 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.026044 0.000450 NO RMS Force 0.008778 0.000300 NO Maximum Displacement 0.030342 0.001800 NO RMS Displacement 0.015077 0.001200 NO Predicted change in Energy=-4.760886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.423322 -0.000004 0.142331 2 6 0 0.357670 0.000000 1.005083 3 6 0 1.227443 0.000003 1.964949 4 1 0 0.910092 -0.000019 2.985862 5 1 0 2.273688 0.000027 1.726919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.163739 0.000000 3 C 2.459057 1.295318 0.000000 4 H 3.140646 2.056369 1.069100 0.000000 5 H 3.128063 2.047479 1.072981 1.855891 0.000000 Stoichiometry C2H2O Framework group C1[X(C2H2O)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.260203 -0.000133 0.000000 2 6 0 0.096464 -0.000856 0.000000 3 6 0 -1.198854 -0.001015 0.000000 4 1 0 -1.742172 -0.921764 0.000001 5 1 0 -1.725109 0.934049 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 291.1860161 10.4120473 10.0525930 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 31 basis functions, 51 primitive gaussians, 31 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.8732444214 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 31 RedAO= T NBF= 31 NBsUse= 31 1.00D-06 NBFU= 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=944673. SCF Done: E(RHF) = -150.876499103 A.U. after 11 cycles Convg = 0.6742D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002566977 0.000000039 0.002574437 2 6 -0.004002962 -0.000000041 -0.002512817 3 6 0.003727036 -0.000000057 -0.001327973 4 1 -0.000215053 0.000000058 -0.000130223 5 1 -0.002075999 0.000000000 0.001396577 ------------------------------------------------------------------- Cartesian Forces: Max 0.004002962 RMS 0.001958448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003631302 RMS 0.001433980 Search for a local minimum. Step number 5 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -4.66D-04 DEPred=-4.76D-04 R= 9.79D-01 SS= 1.41D+00 RLast= 4.03D-02 DXNew= 9.0293D-01 1.2084D-01 Trust test= 9.79D-01 RLast= 4.03D-02 DXMaxT set to 5.37D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 1.17589 R2 0.10733 0.64328 R3 -0.01791 -0.00774 0.34042 R4 -0.00611 -0.01537 0.00810 0.34717 A1 -0.00092 0.00204 -0.00314 0.00528 0.18505 A2 0.01370 0.00210 0.00159 -0.01137 0.02118 A3 -0.00711 0.00173 -0.00252 0.01025 -0.02148 A4 -0.00659 -0.00382 0.00093 0.00112 0.00029 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.14821 A3 0.01246 0.14738 A4 -0.00067 0.00016 0.16050 D1 0.00000 0.00000 0.00000 0.03069 D2 0.00000 0.00000 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00230 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01167 0.03069 0.11967 0.16065 0.19921 Eigenvalues --- 0.33552 0.35207 0.62328 1.19750 RFO step: Lambda=-5.24142562D-05 EMin= 1.16720303D-02 Quartic linear search produced a step of -0.00710. Iteration 1 RMS(Cart)= 0.00523199 RMS(Int)= 0.00002074 Iteration 2 RMS(Cart)= 0.00002323 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19915 -0.00363 -0.00017 -0.00298 -0.00316 2.19599 R2 2.44780 0.00092 -0.00007 0.00183 0.00176 2.44955 R3 2.02031 -0.00006 0.00000 -0.00001 -0.00001 2.02030 R4 2.02764 -0.00233 0.00008 -0.00732 -0.00724 2.02040 A1 3.14109 -0.00039 -0.00002 0.00017 0.00015 3.14124 A2 2.10401 -0.00094 0.00012 -0.00762 -0.00750 2.09651 A3 2.08329 0.00138 -0.00016 0.01050 0.01035 2.09364 A4 2.09588 -0.00044 0.00003 -0.00288 -0.00285 2.09303 D1 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D2 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.003631 0.000450 NO RMS Force 0.001434 0.000300 NO Maximum Displacement 0.010165 0.001800 NO RMS Displacement 0.005225 0.001200 NO Predicted change in Energy=-2.629210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.425586 -0.000003 0.145226 2 6 0 0.357124 -0.000001 1.004162 3 6 0 1.230544 0.000002 1.961970 4 1 0 0.908756 -0.000018 2.981487 5 1 0 2.274733 0.000028 1.732297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.162070 0.000000 3 C 2.458317 1.296248 0.000000 4 H 3.134461 2.052831 1.069094 0.000000 5 H 3.132175 2.051196 1.069150 1.851045 0.000000 Stoichiometry C2H2O Framework group C1[X(C2H2O)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.259515 0.000001 0.000000 2 6 0 -0.097446 -0.000234 0.000000 3 6 0 1.198802 -0.000043 0.000000 4 1 0 1.735445 -0.924693 0.000001 5 1 0 1.732540 0.926350 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 292.7039171 10.4173482 10.0593359 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 31 basis functions, 51 primitive gaussians, 31 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.9092528874 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 31 RedAO= T NBF= 31 NBsUse= 31 1.00D-06 NBFU= 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Keep R1 ints in memory in canonical form, NReq=944673. SCF Done: E(RHF) = -150.876526011 A.U. after 13 cycles Convg = 0.5798D-08 -V/T = 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000132262 -0.000000021 0.000145635 2 6 -0.000064319 -0.000000010 0.000134009 3 6 -0.000245388 0.000000148 -0.000530929 4 1 -0.000132729 -0.000000064 0.000211853 5 1 0.000310174 -0.000000052 0.000039431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530929 RMS 0.000193763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000294462 RMS 0.000166914 Search for a local minimum. Step number 6 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.69D-05 DEPred=-2.63D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 1.54D-02 DXNew= 9.0293D-01 4.6173D-02 Trust test= 1.02D+00 RLast= 1.54D-02 DXMaxT set to 5.37D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 1.15832 R2 0.09459 0.65482 R3 -0.00695 -0.01457 0.34197 R4 0.00116 -0.03578 0.02107 0.37880 A1 0.00292 0.00188 -0.00203 0.00621 0.18439 A2 0.00258 0.00044 0.00584 -0.01192 0.02046 A3 0.00558 0.00460 -0.00872 0.00940 -0.02030 A4 -0.00817 -0.00504 0.00288 0.00252 -0.00016 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 -0.00001 0.00000 A2 A3 A4 D1 D2 A2 0.14285 A3 0.01941 0.13833 A4 -0.00226 0.00226 0.15999 D1 0.00000 0.00000 0.00000 0.03069 D2 0.00000 0.00000 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00230 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01177 0.03069 0.10815 0.15993 0.19560 Eigenvalues --- 0.33352 0.38321 0.64327 1.17578 RFO step: Lambda=-9.45697062D-07 EMin= 1.17668779D-02 Quartic linear search produced a step of 0.02308. Iteration 1 RMS(Cart)= 0.00098069 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19599 -0.00020 -0.00007 -0.00007 -0.00015 2.19585 R2 2.44955 -0.00025 0.00004 -0.00037 -0.00033 2.44923 R3 2.02030 0.00024 0.00000 0.00072 0.00072 2.02101 R4 2.02040 0.00029 -0.00017 0.00079 0.00062 2.02102 A1 3.14124 0.00000 0.00000 0.00031 0.00032 3.14156 A2 2.09651 -0.00016 -0.00017 -0.00115 -0.00132 2.09519 A3 2.09364 0.00018 0.00024 0.00134 0.00158 2.09522 A4 2.09303 -0.00003 -0.00007 -0.00019 -0.00026 2.09277 D1 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D2 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000167 0.000300 YES Maximum Displacement 0.001713 0.001800 YES RMS Displacement 0.000981 0.001200 YES Predicted change in Energy=-4.872433D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1621 -DE/DX = -0.0002 ! ! R2 R(2,3) 1.2962 -DE/DX = -0.0003 ! ! R3 R(3,4) 1.0691 -DE/DX = 0.0002 ! ! R4 R(3,5) 1.0691 -DE/DX = 0.0003 ! ! A1 A(1,2,3) 179.98 -DE/DX = 0.0 ! ! A2 A(2,3,4) 120.1214 -DE/DX = -0.0002 ! ! A3 A(2,3,5) 119.9566 -DE/DX = 0.0002 ! ! A4 A(4,3,5) 119.922 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -179.9988 -DE/DX = 0.0 ! ! D2 D(1,2,3,5) 0.0013 -DE/DX = 0.0 ! ! D3 D(2,3,4,5) 180.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.425586 -0.000003 0.145226 2 6 0 0.357124 -0.000001 1.004162 3 6 0 1.230544 0.000002 1.961970 4 1 0 0.908756 -0.000018 2.981487 5 1 0 2.274733 0.000028 1.732297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.162070 0.000000 3 C 2.458317 1.296248 0.000000 4 H 3.134461 2.052831 1.069094 0.000000 5 H 3.132175 2.051196 1.069150 1.851045 0.000000 Stoichiometry C2H2O Framework group C1[X(C2H2O)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.259515 0.000001 0.000000 2 6 0 -0.097446 -0.000234 0.000000 3 6 0 1.198802 -0.000043 0.000000 4 1 0 1.735445 -0.924693 0.000001 5 1 0 1.732540 0.926350 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 292.7039171 10.4173482 10.0593359 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.54082 -11.33427 -11.17945 -1.49257 -1.06132 Alpha occ. eigenvalues -- -0.74327 -0.67810 -0.66086 -0.64585 -0.55057 Alpha occ. eigenvalues -- -0.35948 Alpha virt. eigenvalues -- 0.13733 0.23314 0.29073 0.39459 0.42197 Alpha virt. eigenvalues -- 0.57855 0.91878 0.91993 0.96419 1.04794 Alpha virt. eigenvalues -- 1.09401 1.21353 1.34330 1.34754 1.57981 Alpha virt. eigenvalues -- 1.83860 1.86248 1.93871 1.98677 3.85469 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.54082 -11.33427 -11.17945 -1.49257 -1.06132 1 1 O 1S 0.98414 0.00044 0.00008 -0.21698 0.04283 2 2S 0.10315 0.00470 0.00042 0.19997 -0.05207 3 2PX 0.00474 -0.00095 0.00008 0.14161 0.00816 4 2PY 0.00000 0.00000 0.00000 -0.00003 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.07128 -0.02330 -0.00013 0.72555 -0.10476 7 3PX -0.01810 -0.00972 -0.00262 0.15111 0.02585 8 3PY 0.00001 0.00001 0.00000 -0.00004 0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00123 0.98668 -0.00151 -0.12510 -0.12511 11 2S 0.00704 0.09638 -0.00415 0.12834 0.15664 12 2PX -0.00207 -0.00216 -0.00391 -0.17810 0.24135 13 2PY 0.00000 0.00000 0.00000 0.00004 0.00004 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.00584 -0.06372 0.03186 0.17310 0.24290 16 3PX -0.05221 -0.04640 0.01671 0.17873 0.12179 17 3PY 0.00000 -0.00001 0.00001 0.00000 0.00001 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.00023 0.00079 0.98672 -0.00894 -0.18524 20 2S -0.00078 -0.00500 0.09724 0.01794 0.20001 21 2PX -0.00198 0.00172 -0.00142 -0.01688 -0.12304 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00008 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.03898 0.05270 -0.07449 -0.13561 0.37510 25 3PX -0.01705 -0.02839 0.01117 0.07186 -0.00826 26 3PY 0.00000 0.00000 -0.00003 0.00004 0.00018 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 H 1S -0.00082 -0.00186 -0.00143 0.00544 0.08712 29 2S 0.00043 0.00302 0.01234 -0.00719 0.00209 30 5 H 1S -0.00082 -0.00186 -0.00142 0.00545 0.08722 31 2S 0.00043 0.00302 0.01237 -0.00719 0.00200 6 7 8 9 10 O O O O O Eigenvalues -- -0.74327 -0.67810 -0.66086 -0.64585 -0.55057 1 1 O 1S -0.10460 -0.05330 0.00012 0.00000 0.00000 2 2S 0.10959 0.04768 -0.00010 0.00000 -0.00001 3 2PX -0.32552 -0.27357 0.00077 0.00000 -0.00001 4 2PY 0.00007 0.00059 0.23653 0.00000 0.35431 5 2PZ 0.00000 0.00000 0.00000 0.41716 0.00000 6 3S 0.35897 0.22107 -0.00052 0.00000 0.00008 7 3PX -0.31565 -0.25994 0.00073 0.00000 0.00001 8 3PY 0.00008 0.00061 0.24448 0.00000 0.38846 9 3PZ 0.00000 0.00000 0.00000 0.42409 0.00000 10 2 C 1S 0.12532 -0.02911 0.00018 0.00000 -0.00009 11 2S -0.16431 0.03017 -0.00023 0.00000 0.00010 12 2PX 0.09972 0.33294 -0.00106 0.00000 0.00029 13 2PY -0.00002 0.00051 0.23421 0.00000 0.16399 14 2PZ 0.00000 0.00000 0.00000 0.28461 0.00000 15 3S -0.37667 0.14429 -0.00083 0.00000 0.00076 16 3PX -0.19927 0.05616 -0.00028 0.00000 0.00045 17 3PY 0.00001 0.00033 0.17672 0.00000 0.21751 18 3PZ 0.00000 0.00000 0.00000 0.23912 0.00000 19 3 C 1S -0.07505 0.04914 -0.00009 0.00000 0.00002 20 2S 0.06511 -0.04138 0.00004 0.00000 0.00003 21 2PX 0.16966 -0.30556 0.00078 0.00000 -0.00008 22 2PY -0.00003 0.00083 0.29646 0.00000 -0.23871 23 2PZ 0.00000 0.00000 0.00000 0.11013 0.00000 24 3S 0.42438 -0.17791 0.00044 0.00000 -0.00047 25 3PX -0.00481 -0.17771 0.00029 0.00000 0.00041 26 3PY -0.00006 0.00070 0.21593 0.00000 -0.30435 27 3PZ 0.00000 0.00000 0.00000 0.06925 0.00000 28 4 H 1S 0.10779 -0.14305 -0.15569 0.00000 0.15041 29 2S 0.07321 -0.10430 -0.10625 0.00000 0.09043 30 5 H 1S 0.10752 -0.14178 0.15668 0.00000 -0.15073 31 2S 0.07305 -0.10358 0.10708 0.00000 -0.09091 11 12 13 14 15 O V V V V Eigenvalues -- -0.35948 0.13733 0.23314 0.29073 0.39459 1 1 O 1S 0.00000 0.00001 0.00000 -0.03655 0.00022 2 2S 0.00000 0.00000 0.00000 0.01097 -0.00017 3 2PX 0.00000 -0.00008 0.00000 0.07604 -0.00053 4 2PY 0.00000 -0.29306 0.00000 0.00000 0.12787 5 2PZ -0.27111 0.00000 -0.24076 0.00000 0.00000 6 3S 0.00000 -0.00014 0.00000 0.43594 -0.00201 7 3PX 0.00000 -0.00012 0.00000 0.21884 -0.00124 8 3PY 0.00000 -0.47705 0.00000 -0.00003 0.28224 9 3PZ -0.36339 0.00000 -0.42588 0.00000 0.00000 10 2 C 1S 0.00000 -0.00004 0.00000 0.03928 -0.00042 11 2S 0.00000 0.00012 0.00000 0.02049 0.00016 12 2PX 0.00000 0.00020 0.00000 -0.00143 0.00025 13 2PY 0.00000 0.40086 0.00000 0.00010 -0.12455 14 2PZ 0.20013 0.00000 0.42272 0.00000 0.00000 15 3S 0.00000 -0.00058 0.00000 -0.37967 0.00548 16 3PX 0.00000 -0.00033 0.00000 0.36249 -0.00008 17 3PY 0.00000 0.55039 0.00000 -0.00018 -0.73002 18 3PZ 0.17337 0.00000 0.81263 0.00000 0.00000 19 3 C 1S 0.00000 0.00003 0.00000 -0.15562 0.00027 20 2S 0.00000 -0.00001 0.00000 0.09410 -0.00029 21 2PX 0.00000 -0.00015 0.00000 0.06318 0.00036 22 2PY 0.00000 0.01775 0.00000 0.00030 0.35060 23 2PZ 0.36618 0.00000 -0.26438 0.00000 0.00000 24 3S 0.00000 0.00004 0.00000 1.73253 -0.00238 25 3PX 0.00000 -0.00124 0.00000 0.73602 0.00092 26 3PY 0.00000 0.37840 0.00000 0.00189 1.68794 27 3PZ 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0.00000 29 2S -0.00005 0.00016 -0.00016 0.00000 0.00037 30 5 H 1S 0.00000 0.00001 -0.00001 0.00000 0.00000 31 2S -0.00006 0.00016 -0.00016 0.00000 0.00038 11 12 13 14 15 11 2S 0.15654 12 2PX 0.00000 0.42158 13 2PY 0.00000 0.00000 0.16350 14 2PZ 0.00000 0.00000 0.00000 0.24211 15 3S 0.18302 0.00000 0.00000 0.00000 0.51354 16 3PX 0.00000 -0.00367 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.08152 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.10870 0.00000 19 3 C 1S -0.00036 -0.00181 0.00000 0.00000 0.00233 20 2S 0.00551 0.01588 0.00000 0.00000 0.01505 21 2PX 0.02478 0.06591 0.00000 0.00000 0.06274 22 2PY 0.00000 0.00000 0.00472 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.01629 0.00000 24 3S -0.01717 0.04356 0.00000 0.00000 -0.13763 25 3PX -0.00047 0.02722 0.00000 0.00000 0.01341 26 3PY 0.00000 0.00000 0.00027 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.04761 0.00000 28 4 H 1S -0.00004 -0.00020 0.00007 0.00000 -0.00469 29 2S -0.00259 -0.00403 0.00080 0.00000 -0.02068 30 5 H 1S -0.00004 -0.00020 0.00007 0.00000 -0.00473 31 2S -0.00261 -0.00405 0.00081 0.00000 -0.02081 16 17 18 19 20 16 3PX 0.18960 17 3PY 0.00000 0.15708 18 3PZ 0.00000 0.00000 0.17447 19 3 C 1S 0.00243 0.00000 0.00000 2.03211 20 2S 0.01462 0.00000 0.00000 0.01984 0.11152 21 2PX 0.02524 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00019 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.03688 0.00000 0.00000 24 3S -0.09498 0.00000 0.00000 -0.06575 0.15234 25 3PX -0.00101 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.03116 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.11107 0.00000 0.00000 28 4 H 1S -0.00534 -0.00078 0.00000 -0.00139 0.01256 29 2S -0.01522 -0.00031 0.00000 0.00021 0.00867 30 5 H 1S -0.00538 -0.00079 0.00000 -0.00139 0.01254 31 2S -0.01529 -0.00032 0.00000 0.00022 0.00863 21 22 23 24 25 21 2PX 0.27516 22 2PY 0.00000 0.28974 23 2PZ 0.00000 0.00000 0.29244 24 3S 0.00000 0.00000 0.00000 0.76137 25 3PX 0.05634 0.00000 0.00000 0.00000 0.07612 26 3PY 0.00000 0.14458 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.19438 0.00000 0.00000 28 4 H 1S 0.01579 0.04380 0.00000 0.07156 0.01253 29 2S 0.01044 0.02171 0.00000 0.06865 0.01043 30 5 H 1S 0.01565 0.04395 0.00000 0.07154 0.01233 31 2S 0.01037 0.02182 0.00000 0.06857 0.01029 26 27 28 29 30 26 3PY 0.27851 27 3PZ 0.00000 0.47220 28 4 H 1S 0.06965 0.00000 0.17314 29 2S 0.05130 0.00000 0.06856 0.07185 30 5 H 1S 0.06989 0.00000 -0.00008 -0.00153 0.17314 31 2S 0.05157 0.00000 -0.00153 -0.00211 0.06863 31 31 2S 0.07203 Gross orbital populations: 1 1 1 O 1S 1.98800 2 2S 0.43660 3 2PX 0.68585 4 2PY 0.59818 5 2PZ 0.78822 6 3S 1.56969 7 3PX 0.75629 8 3PY 0.78513 9 3PZ 0.94043 10 2 C 1S 1.98871 11 2S 0.46027 12 2PX 0.75474 13 2PY 0.31970 14 2PZ 0.44378 15 3S 0.66491 16 3PX -0.01116 17 3PY 0.35493 18 3PZ 0.48017 19 3 C 1S 1.98643 20 2S 0.37673 21 2PX 0.55887 22 2PY 0.57038 23 2PZ 0.53943 24 3S 0.90284 25 3PX 0.18596 26 3PY 0.62670 27 3PZ 0.80798 28 4 H 1S 0.45361 29 2S 0.26647 30 5 H 1S 0.45362 31 2S 0.26654 Condensed to atoms (all electrons): 1 2 3 4 5 1 O 8.056068 0.586895 -0.094486 -0.000042 -0.000044 2 C 0.586895 4.709456 0.265302 -0.052644 -0.052960 3 C -0.094486 0.265302 5.592614 0.395904 0.395976 4 H -0.000042 -0.052644 0.395904 0.382111 -0.005244 5 H -0.000044 -0.052960 0.395976 -0.005244 0.382440 Mulliken atomic charges: 1 1 O -0.548390 2 C 0.543952 3 C -0.555310 4 H 0.279916 5 H 0.279833 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.548390 2 C 0.543952 3 C 0.004438 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 143.4703 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8171 Y= 0.0002 Z= 0.0000 Tot= 1.8171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1561 YY= -15.2025 ZZ= -18.8531 XY= -0.0016 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4189 YY= 2.5348 ZZ= -1.1159 XY= -0.0016 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2485 YYY= 0.0045 ZZZ= 0.0000 XYY= 0.1512 XXY= -0.0089 XXZ= 0.0000 XZZ= -4.2245 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -134.0565 YYYY= -18.4624 ZZZZ= -17.6604 XXXY= -0.0275 XXXZ= 0.0000 YYYX= 0.0032 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -21.0581 XXZZ= -28.4486 YYZZ= -6.4428 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0004 N-N= 5.890925288744D+01 E-N=-4.715194978843D+02 KE= 1.504410739269D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.540822 28.931778 2 O -11.334268 15.868021 3 O -11.179451 15.865762 4 O -1.492573 2.844492 5 O -1.061319 1.673868 6 O -0.743271 2.217632 7 O -0.678101 1.739889 8 O -0.660856 1.217841 9 O -0.645847 1.812882 10 O -0.550574 1.612712 11 O -0.359483 1.435660 12 V 0.137333 1.644040 13 V 0.233141 1.695791 14 V 0.290727 1.141113 15 V 0.394589 1.103715 16 V 0.421965 2.004172 17 V 0.578546 1.433088 18 V 0.918783 2.454216 19 V 0.919925 2.551221 20 V 0.964191 2.546666 21 V 1.047943 2.723557 22 V 1.094007 2.440238 23 V 1.213530 2.455347 24 V 1.343304 4.239466 25 V 1.347542 3.079078 26 V 1.579806 3.392619 27 V 1.838602 4.706563 28 V 1.862481 5.034768 29 V 1.938706 4.996358 30 V 1.986766 3.723858 31 V 3.854688 6.709859 Total kinetic energy from orbitals= 1.504410739269D+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 Analyzing the SCF density Job title: Ketene Opt Storage needed: 3061 in NPA, 3971 in NBO ( 33554331 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99946 -20.19656 2 O 1 S Val( 2S) 1.69539 -1.24317 3 O 1 S Ryd( 3S) 0.00067 3.70107 4 O 1 px Val( 2p) 1.61617 -0.50623 5 O 1 px Ryd( 3p) 0.00039 1.85852 6 O 1 py Val( 2p) 1.42240 -0.36168 7 O 1 py Ryd( 3p) 0.00000 1.90543 8 O 1 pz Val( 2p) 1.75325 -0.46571 9 O 1 pz Ryd( 3p) 0.00145 1.85524 10 C 2 S Cor( 1S) 1.99855 -11.18282 11 C 2 S Val( 2S) 0.79847 -0.12942 12 C 2 S Ryd( 3S) 0.00244 1.48573 13 C 2 px Val( 2p) 0.88134 0.10239 14 C 2 px Ryd( 3p) 0.02675 0.90096 15 C 2 py Val( 2p) 0.62764 -0.02914 16 C 2 py Ryd( 3p) 0.00408 0.92717 17 C 2 pz Val( 2p) 0.88021 -0.08921 18 C 2 pz Ryd( 3p) 0.00107 0.92963 19 C 3 S Cor( 1S) 1.99859 -11.02409 20 C 3 S Val( 2S) 1.05090 -0.22536 21 C 3 S Ryd( 3S) 0.00168 1.67467 22 C 3 px Val( 2p) 1.13310 -0.08145 23 C 3 px Ryd( 3p) 0.00712 0.84972 24 C 3 py Val( 2p) 1.28200 -0.09160 25 C 3 py Ryd( 3p) 0.00100 1.19796 26 C 3 pz Val( 2p) 1.35963 -0.17122 27 C 3 pz Ryd( 3p) 0.00438 0.99828 28 H 4 S Val( 1S) 0.72545 0.17492 29 H 4 S Ryd( 2S) 0.00043 0.89044 30 H 5 S Val( 1S) 0.72553 0.17471 31 H 5 S Ryd( 2S) 0.00043 0.89082 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.48918 1.99946 6.48721 0.00251 8.48918 C 2 0.77944 1.99855 3.18767 0.03434 5.22056 C 3 -0.83841 1.99859 4.82564 0.01418 6.83841 H 4 0.27412 0.00000 0.72545 0.00043 0.72588 H 5 0.27403 0.00000 0.72553 0.00043 0.72597 ======================================================================= * Total * 0.00000 5.99661 15.95150 0.05189 22.00000 Natural Population -------------------------------------------------------- Core 5.99661 ( 99.9434% of 6) Valence 15.95150 ( 99.6969% of 16) Natural Minimal Basis 21.94811 ( 99.7641% of 22) Natural Rydberg Basis 0.05189 ( 0.2359% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.70)2p( 4.79) C 2 [core]2S( 0.80)2p( 2.39)3p( 0.03) C 3 [core]2S( 1.05)2p( 3.77)3p( 0.01) H 4 1S( 0.73) H 5 1S( 0.73) 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 21.23964 0.76036 3 6 0 2 1 1 0.78 2(2) 1.90 21.62982 0.37018 3 6 0 2 1 1 0.18 3(3) 1.90 20.99206 1.00794 3 7 0 1 1 1 0.78 4(4) 1.90 21.62982 0.37018 3 6 0 2 1 1 0.18 5(1) 1.80 21.62982 0.37018 3 6 0 2 1 1 0.18 6(2) 1.80 20.99206 1.00794 3 7 0 1 1 1 0.78 7(3) 1.80 21.62982 0.37018 3 6 0 2 1 1 0.18 8(1) 1.70 21.62982 0.37018 3 6 0 2 0 1 0.18 9(2) 1.70 21.62982 0.37018 3 6 0 2 0 1 0.18 10(1) 1.60 21.62982 0.37018 3 6 0 2 0 1 0.18 11(2) 1.60 21.62982 0.37018 3 6 0 2 0 1 0.18 12(1) 1.50 21.62982 0.37018 3 6 0 2 0 1 0.18 13(2) 1.50 21.62982 0.37018 3 6 0 2 0 1 0.18 14(1) 1.70 21.62982 0.37018 3 6 0 2 0 1 0.18 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 5.99662 ( 99.944% of 6) Valence Lewis 15.63321 ( 97.708% of 16) ================== ============================ Total Lewis 21.62982 ( 98.317% of 22) ----------------------------------------------------- Valence non-Lewis 0.33986 ( 1.545% of 22) Rydberg non-Lewis 0.03032 ( 0.138% of 22) ================== ============================ Total non-Lewis 0.37018 ( 1.683% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99761) BD ( 1) O 1 - C 2 ( 66.52%) 0.8156* O 1 s( 43.87%)p 1.28( 56.13%) 0.0000 0.6623 0.0041 0.7492 -0.0034 -0.0002 0.0000 0.0000 0.0000 ( 33.48%) 0.5786* C 2 s( 38.72%)p 1.58( 61.28%) -0.0003 0.6212 0.0364 -0.7745 -0.1135 0.0001 0.0000 0.0000 0.0000 2. (1.99190) BD ( 2) O 1 - C 2 ( 70.54%) 0.8399* O 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 1.0000 0.0002 0.0000 0.0000 ( 29.46%) 0.5428* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.9983 -0.0583 0.0000 0.0000 3. (1.99216) BD ( 1) C 2 - C 3 ( 50.55%) 0.7110* C 2 s( 60.95%)p 0.64( 39.05%) 0.0000 0.7805 -0.0194 0.6249 0.0012 -0.0002 0.0000 0.0000 0.0000 ( 49.45%) 0.7032* C 3 s( 34.05%)p 1.94( 65.95%) 0.0001 0.5827 0.0310 -0.8091 -0.0691 -0.0006 -0.0002 0.0000 0.0000 4. (1.99855) BD ( 2) C 2 - C 3 ( 36.27%) 0.6022* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0372 ( 63.73%) 0.7983* C 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0406 5. (1.96048) BD ( 1) C 3 - H 4 ( 63.21%) 0.7951* C 3 s( 33.05%)p 2.03( 66.95%) -0.0005 0.5748 -0.0118 0.4121 0.0230 -0.7064 0.0100 0.0000 0.0000 ( 36.79%) 0.6065* H 4 s(100.00%) 1.0000 0.0005 6. (1.96032) BD ( 1) C 3 - H 5 ( 63.20%) 0.7950* C 3 s( 33.00%)p 2.03( 67.00%) -0.0005 0.5743 -0.0118 0.4107 0.0231 0.7076 -0.0100 0.0000 0.0000 ( 36.80%) 0.6066* H 5 s(100.00%) 1.0000 0.0005 7. (1.99946) CR ( 1) O 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99856) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99860) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.97893) LP ( 1) O 1 s( 56.13%)p 0.78( 43.87%) -0.0007 0.7492 -0.0017 -0.6624 -0.0047 0.0002 0.0000 0.0000 0.0000 11. (1.75326) LP ( 2) O 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0012 12. (0.00145) RY*( 1) O 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 1.0000 13. (0.00086) RY*( 2) O 1 s( 72.82%)p 0.37( 27.18%) 0.0000 0.0018 0.8533 -0.0039 0.5213 0.0000 0.0000 0.0000 0.0000 14. (0.00012) RY*( 3) O 1 s( 27.18%)p 2.68( 72.82%) 0.0000 -0.0057 0.5213 -0.0017 -0.8533 0.0000 0.0006 0.0000 0.0000 15. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%) 16. (0.02002) RY*( 1) C 2 s( 5.32%)p17.78( 94.68%) 0.0000 -0.0700 0.2199 0.0961 -0.9683 0.0000 0.0002 0.0000 0.0000 17. (0.00332) RY*( 2) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0018 0.0000 0.0006 0.0583 0.9983 0.0000 0.0000 18. (0.00031) RY*( 3) C 2 s( 95.00%)p 0.05( 5.00%) 0.0000 0.0082 0.9747 0.0197 0.2227 -0.0001 -0.0019 0.0000 0.0000 19. (0.00004) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%) 20. (0.00128) RY*( 1) C 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0406 0.9992 21. (0.00127) RY*( 2) C 3 s( 27.79%)p 2.60( 72.21%) 0.0000 -0.0141 0.5269 0.0822 -0.8458 0.0002 -0.0010 0.0000 0.0000 22. (0.00078) RY*( 3) C 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0001 -0.0001 -0.0011 0.0142 0.9999 0.0000 0.0000 23. (0.00001) RY*( 4) C 3 s( 72.11%)p 0.39( 27.89%) 24. (0.00043) RY*( 1) H 4 s(100.00%) -0.0005 1.0000 25. (0.00043) RY*( 1) H 5 s(100.00%) -0.0005 1.0000 26. (0.01147) BD*( 1) O 1 - C 2 ( 33.48%) 0.5786* O 1 s( 43.87%)p 1.28( 56.13%) 0.0000 -0.6623 -0.0041 -0.7492 0.0034 0.0002 0.0000 0.0000 0.0000 ( 66.52%) -0.8156* C 2 s( 38.72%)p 1.58( 61.28%) 0.0003 -0.6212 -0.0364 0.7745 0.1135 -0.0001 0.0000 0.0000 0.0000 27. (0.05890) BD*( 2) O 1 - C 2 ( 29.46%) 0.5428* O 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0002 0.0000 -1.0000 -0.0002 0.0000 0.0000 ( 70.54%) -0.8399* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.9983 0.0583 0.0000 0.0000 28. (0.01066) BD*( 1) C 2 - C 3 ( 49.45%) 0.7032* C 2 s( 60.95%)p 0.64( 39.05%) 0.0000 -0.7805 0.0194 -0.6249 -0.0012 0.0002 0.0000 0.0000 0.0000 ( 50.55%) -0.7110* C 3 s( 34.05%)p 1.94( 65.95%) -0.0001 -0.5827 -0.0310 0.8091 0.0691 0.0006 0.0002 0.0000 0.0000 29. (0.24543) BD*( 2) C 2 - C 3 ( 63.73%) 0.7983* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0372 ( 36.27%) -0.6022* C 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0406 30. (0.00671) BD*( 1) C 3 - H 4 ( 36.79%) 0.6065* C 3 s( 33.05%)p 2.03( 66.95%) 0.0005 -0.5748 0.0118 -0.4121 -0.0230 0.7064 -0.0100 0.0000 0.0000 ( 63.21%) -0.7951* H 4 s(100.00%) -1.0000 -0.0005 31. (0.00670) BD*( 1) C 3 - H 5 ( 36.80%) 0.6066* C 3 s( 33.00%)p 2.03( 67.00%) 0.0005 -0.5743 0.0118 -0.4107 -0.0231 -0.7076 0.0100 0.0000 0.0000 ( 63.20%) -0.7950* H 5 s(100.00%) -1.0000 -0.0005 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 ======================================================================================== 2. BD ( 2) O 1 - C 2 90.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 4. BD ( 2) C 2 - C 3 90.0 0.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 3 - H 4 90.0 300.1 90.0 302.0 1.9 -- -- -- 6. BD ( 1) C 3 - H 5 90.0 60.1 90.0 58.1 1.9 -- -- -- 10. LP ( 1) O 1 -- -- 90.0 180.0 -- -- -- -- 11. LP ( 2) O 1 -- -- 0.0 0.0 -- -- -- -- 29. BD*( 2) C 2 - C 3 90.0 0.0 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) O 1 - C 2 / 16. RY*( 1) C 2 2.75 2.41 0.073 1. BD ( 1) O 1 - C 2 / 21. RY*( 2) C 3 1.02 2.57 0.046 1. BD ( 1) O 1 - C 2 / 28. BD*( 1) C 2 - C 3 5.60 2.60 0.108 2. BD ( 2) O 1 - C 2 / 22. RY*( 3) C 3 1.28 1.79 0.043 2. BD ( 2) O 1 - C 2 / 30. BD*( 1) C 3 - H 4 3.26 1.32 0.059 2. BD ( 2) O 1 - C 2 / 31. BD*( 1) C 3 - H 5 3.26 1.32 0.059 3. BD ( 1) C 2 - C 3 / 13. RY*( 2) O 1 1.37 4.55 0.071 3. BD ( 1) C 2 - C 3 / 21. RY*( 2) C 3 0.51 2.10 0.029 3. BD ( 1) C 2 - C 3 / 26. BD*( 1) O 1 - C 2 6.18 1.99 0.099 3. BD ( 1) C 2 - C 3 / 30. BD*( 1) C 3 - H 4 2.04 1.83 0.055 3. BD ( 1) C 2 - C 3 / 31. BD*( 1) C 3 - H 5 2.03 1.83 0.054 4. BD ( 2) C 2 - C 3 / 12. RY*( 1) O 1 2.08 2.29 0.062 4. BD ( 2) C 2 - C 3 / 29. BD*( 2) C 2 - C 3 3.36 0.60 0.043 5. BD ( 1) C 3 - H 4 / 16. RY*( 1) C 2 1.94 1.56 0.049 5. BD ( 1) C 3 - H 4 / 17. RY*( 2) C 2 2.14 1.66 0.054 5. BD ( 1) C 3 - H 4 / 26. BD*( 1) O 1 - C 2 6.42 1.61 0.092 5. BD ( 1) C 3 - H 4 / 27. BD*( 2) O 1 - C 2 12.91 0.92 0.098 5. BD ( 1) C 3 - H 4 / 28. BD*( 1) C 2 - C 3 3.79 1.75 0.073 5. BD ( 1) C 3 - H 4 / 31. BD*( 1) C 3 - H 5 0.79 1.45 0.030 6. BD ( 1) C 3 - H 5 / 16. RY*( 1) C 2 1.94 1.56 0.049 6. BD ( 1) C 3 - H 5 / 17. RY*( 2) C 2 2.14 1.66 0.054 6. BD ( 1) C 3 - H 5 / 26. BD*( 1) O 1 - C 2 6.42 1.61 0.092 6. BD ( 1) C 3 - H 5 / 27. BD*( 2) O 1 - C 2 13.01 0.92 0.098 6. BD ( 1) C 3 - H 5 / 28. BD*( 1) C 2 - C 3 3.77 1.75 0.073 6. BD ( 1) C 3 - H 5 / 30. BD*( 1) C 3 - H 4 0.79 1.45 0.030 7. CR ( 1) O 1 / 14. RY*( 3) O 1 0.98 22.32 0.132 7. CR ( 1) O 1 / 16. RY*( 1) C 2 12.74 21.04 0.464 7. CR ( 1) O 1 / 28. BD*( 1) C 2 - C 3 2.03 21.22 0.186 8. CR ( 1) C 2 / 16. RY*( 1) C 2 1.20 12.02 0.108 8. CR ( 1) C 2 / 21. RY*( 2) C 3 6.34 12.18 0.248 8. CR ( 1) C 2 / 28. BD*( 1) C 2 - C 3 1.66 12.20 0.127 9. CR ( 1) C 3 / 16. RY*( 1) C 2 4.02 11.86 0.196 9. CR ( 1) C 3 / 18. RY*( 3) C 2 1.36 12.55 0.117 9. CR ( 1) C 3 / 24. RY*( 1) H 4 2.08 11.92 0.140 9. CR ( 1) C 3 / 25. RY*( 1) H 5 2.08 11.92 0.140 9. CR ( 1) C 3 / 26. BD*( 1) O 1 - C 2 4.88 11.91 0.216 9. CR ( 1) C 3 / 28. BD*( 1) C 2 - C 3 0.70 12.05 0.082 10. LP ( 1) O 1 / 16. RY*( 1) C 2 25.72 1.84 0.194 10. LP ( 1) O 1 / 28. BD*( 1) C 2 - C 3 8.86 2.02 0.120 11. LP ( 2) O 1 / 19. RY*( 4) C 2 1.25 1.40 0.040 11. LP ( 2) O 1 / 29. BD*( 2) C 2 - C 3 145.99 0.63 0.270 29. BD*( 2) C 2 - C 3 / 12. RY*( 1) O 1 0.55 1.69 0.077 29. BD*( 2) C 2 - C 3 / 19. RY*( 4) C 2 1.62 0.77 0.090 29. BD*( 2) C 2 - C 3 / 20. RY*( 1) C 3 2.21 0.84 0.110 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H2O) 1. BD ( 1) O 1 - C 2 1.99761 -1.57580 28(g),16(g),21(v) 2. BD ( 2) O 1 - C 2 1.99190 -0.59122 30(v),31(v),22(v) 3. BD ( 1) C 2 - C 3 1.99216 -1.10539 26(g),30(g),31(g),13(v) 21(g) 4. BD ( 2) C 2 - C 3 1.99855 -0.43652 29(g),12(v) 5. BD ( 1) C 3 - H 4 1.96048 -0.72534 27(v),26(v),28(g),17(v) 16(v),31(g) 6. BD ( 1) C 3 - H 5 1.96032 -0.72510 27(v),26(v),28(g),17(v) 16(v),30(g) 7. CR ( 1) O 1 1.99946 -20.19913 16(v),28(v),14(g) 8. CR ( 1) C 2 1.99856 -11.18306 21(v),28(g),16(g) 9. CR ( 1) C 3 1.99860 -11.02496 26(v),16(v),24(v),25(v) 18(v),28(g) 10. LP ( 1) O 1 1.97893 -0.99829 16(v),28(v) 11. LP ( 2) O 1 1.75326 -0.46577 29(v),19(v) 12. RY*( 1) O 1 0.00145 1.85531 13. RY*( 2) O 1 0.00086 3.44047 14. RY*( 3) O 1 0.00012 2.11850 15. RY*( 4) O 1 0.00000 1.90541 16. RY*( 1) C 2 0.02002 0.83709 17. RY*( 2) C 2 0.00332 0.93734 18. RY*( 3) C 2 0.00031 1.52537 19. RY*( 4) C 2 0.00004 0.93642 20. RY*( 1) C 3 0.00128 1.00535 21. RY*( 2) C 3 0.00127 0.99497 22. RY*( 3) C 3 0.00078 1.20017 23. RY*( 4) C 3 0.00001 1.49923 24. RY*( 1) H 4 0.00043 0.89005 25. RY*( 1) H 5 0.00043 0.89044 26. BD*( 1) O 1 - C 2 0.01147 0.88909 27. BD*( 2) O 1 - C 2 0.05890 0.19025 28. BD*( 1) C 2 - C 3 0.01066 1.02008 29. BD*( 2) C 2 - C 3 0.24543 0.16223 20(g),19(g),12(v) 30. BD*( 1) C 3 - H 4 0.00671 0.72650 31. BD*( 1) C 3 - H 5 0.00670 0.72630 ------------------------------- Total Lewis 21.62982 ( 98.3174%) Valence non-Lewis 0.33986 ( 1.5448%) Rydberg non-Lewis 0.03032 ( 0.1378%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 B after Tr= 0.852390 0.000001 2.060855 Rot= 0.624234 0.624218 0.332182 0.332172 Ang= 102.75 deg. Final structure in terms of initial Z-matrix: O C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 Variables: B1=1.16206955 B2=1.29624796 B3=1.06909408 B4=1.06914983 A1=179.98000321 A2=120.12138161 A3=119.95663142 D1=-179.99881777 D2=0.00134743 1|1|UNPC-CHWS-140|FOpt|RHF|3-21G|C2H2O1|KC2109|16-Feb-2012|0||# opt hf /3-21g pop=(nbo,full) geom=connectivity||Ketene Opt||0,1|O,-0.42558577 81,-0.0000033884,0.1452258969|C,0.3571239038,-0.0000008206,1.004161982 |C,1.230543526,0.000002045,1.9619703805|H,0.9087560471,-0.0000183453,2 .9814874117|H,2.274733033,0.0000275093,1.7322974848||Version=IA32W-G09 RevB.01|State=1-A|HF=-150.876526|RMSD=5.798e-009|RMSF=1.938e-004|Dipol e=0.4817037,0.0000031,0.5282667|Quadrupole=0.549246,-0.8296243,0.28037 83,0.000053,-1.4635552,-0.0000417|PG=C01 [X(C2H2O1)]||@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 18:55:59 2012.