Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6500. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2018 ****************************************** %chk=H:\IMM2\Independent work\EltonPan_independent_optimization.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.15044 -1.13744 -0.13487 H -4.61727 -2.06515 -0.13487 H -6.22044 -1.13744 -0.13487 C -4.47516 0.03754 -0.13487 H -5.00833 0.96524 -0.13487 C -2.93516 0.03754 -0.13487 H -2.402 -0.89017 -0.13487 O -2.30165 1.12484 -0.13487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.150436 -1.137441 -0.134869 2 1 0 -4.617272 -2.065146 -0.134869 3 1 0 -6.220436 -1.137441 -0.134869 4 6 0 -4.475162 0.037537 -0.134869 5 1 0 -5.008325 0.965241 -0.134869 6 6 0 -2.935162 0.037537 -0.134869 7 1 0 -2.401998 -0.890168 -0.134869 8 8 0 -2.301650 1.124842 -0.134869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.759539 2.507591 3.826436 2.271265 3.199295 8 O 3.637789 3.941843 4.524910 2.430306 2.711377 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 O 1.258400 2.017508 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221190 1.330545 0.000000 2 1 0 2.107445 0.731001 0.000000 3 1 0 1.299397 2.397683 0.000000 4 6 0 0.000000 0.742956 0.000000 5 1 0 -0.886255 1.342500 0.000000 6 6 0 -0.112559 -0.792925 0.000000 7 1 0 0.773696 -1.392469 0.000000 8 8 0 -1.243259 -1.345271 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 45.0235649 4.4634675 4.0608864 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 100.9315328652 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 6.38D-03 NBF= 60 20 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 60 20 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=8099466. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -191.909765680 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14858 -10.28468 -10.21713 -10.21607 -1.01920 Alpha occ. eigenvalues -- -0.79457 -0.64443 -0.58286 -0.48482 -0.46530 Alpha occ. eigenvalues -- -0.41242 -0.39815 -0.38275 -0.28810 -0.25624 Alpha virt. eigenvalues -- -0.06793 0.04008 0.10717 0.11780 0.14701 Alpha virt. eigenvalues -- 0.18613 0.25521 0.29738 0.32378 0.50633 Alpha virt. eigenvalues -- 0.50856 0.55027 0.58357 0.60580 0.62880 Alpha virt. eigenvalues -- 0.63252 0.65784 0.80863 0.81322 0.85364 Alpha virt. eigenvalues -- 0.86242 0.88946 0.93768 0.97947 1.04778 Alpha virt. eigenvalues -- 1.05332 1.13686 1.26029 1.29733 1.35498 Alpha virt. eigenvalues -- 1.44562 1.45927 1.50695 1.66847 1.77234 Alpha virt. eigenvalues -- 1.78729 1.85712 1.92896 1.93168 1.95583 Alpha virt. eigenvalues -- 1.99705 2.05600 2.11656 2.16711 2.28092 Alpha virt. eigenvalues -- 2.36930 2.44359 2.45860 2.50294 2.51112 Alpha virt. eigenvalues -- 2.60147 2.67513 2.69144 2.72453 2.88314 Alpha virt. eigenvalues -- 2.94422 3.00834 3.28706 3.39613 3.50319 Alpha virt. eigenvalues -- 3.65044 3.81885 4.09369 4.26348 4.52790 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14858 -10.28468 -10.21713 -10.21607 -1.01920 1 1 C 1S 0.00002 -0.00006 0.91532 -0.38434 -0.00394 2 2S 0.00010 -0.00023 0.04517 -0.01949 0.00989 3 2PX -0.00002 0.00002 0.00019 0.00023 -0.00440 4 2PY -0.00007 0.00014 0.00006 0.00015 -0.00532 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00027 0.00011 -0.01005 0.00988 0.00722 7 3PX 0.00018 -0.00030 0.00038 -0.00185 -0.00210 8 3PY 0.00056 -0.00069 0.00000 -0.00181 0.01303 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00002 0.00008 -0.00858 0.00315 -0.00003 11 4YY 0.00001 -0.00002 -0.00857 0.00324 0.00033 12 4ZZ 0.00007 -0.00013 -0.00904 0.00365 0.00017 13 4XY -0.00002 0.00002 0.00001 -0.00005 0.00043 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00009 -0.00013 -0.00044 0.00007 0.00352 17 2S -0.00002 0.00006 0.00182 -0.00121 0.00260 18 3PX 0.00000 0.00002 0.00010 -0.00013 -0.00042 19 3PY -0.00002 0.00003 -0.00014 0.00011 -0.00017 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00003 0.00005 -0.00041 0.00020 0.00009 22 2S -0.00029 0.00053 0.00195 -0.00054 -0.00809 23 3PX -0.00001 0.00000 -0.00005 0.00001 -0.00004 24 3PY 0.00001 -0.00003 0.00016 -0.00018 0.00015 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 C 1S -0.00001 0.00135 0.38394 0.91556 -0.01921 27 2S -0.00001 -0.00003 0.01861 0.04561 0.03438 28 2PX 0.00001 -0.00003 -0.00026 0.00023 -0.00671 29 2PY -0.00003 0.00025 -0.00018 0.00008 -0.02519 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S 0.00070 0.00276 -0.00146 -0.01562 0.02448 32 3PX -0.00031 0.00029 0.00092 -0.00231 -0.01056 33 3PY 0.00002 -0.00173 0.00120 0.00081 -0.01121 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XX -0.00002 -0.00024 -0.00382 -0.00810 -0.00088 36 4YY -0.00002 -0.00058 -0.00385 -0.00844 0.00677 37 4ZZ -0.00001 -0.00018 -0.00381 -0.00874 -0.00227 38 4XY -0.00004 -0.00005 -0.00001 -0.00002 0.00268 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00003 -0.00002 -0.00022 -0.00044 0.00754 42 2S -0.00028 0.00035 0.00064 0.00144 -0.00031 43 3PX -0.00003 0.00009 0.00003 -0.00020 0.00071 44 3PY -0.00001 0.00000 0.00000 0.00015 -0.00091 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00001 0.99287 -0.00062 -0.00147 -0.11406 47 2S 0.00057 0.04821 -0.00024 -0.00019 0.22444 48 2PX -0.00013 -0.00047 -0.00002 0.00000 -0.15460 49 2PY -0.00004 -0.00034 -0.00009 -0.00018 -0.07097 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00278 -0.00914 0.00151 0.00428 0.07243 52 3PX 0.00255 -0.00223 0.00054 -0.00013 0.03023 53 3PY 0.00072 -0.00172 0.00083 0.00182 0.00199 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00051 -0.00851 -0.00010 -0.00013 0.01318 56 4YY -0.00013 -0.00911 -0.00019 -0.00052 -0.01040 57 4ZZ -0.00001 -0.00956 -0.00011 -0.00012 -0.01791 58 4XY -0.00030 0.00026 0.00003 0.00003 0.01938 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S -0.00004 -0.00043 -0.00007 -0.00006 0.03521 62 2S -0.00048 0.00233 -0.00019 0.00003 -0.00886 63 3PX 0.00004 0.00022 -0.00005 -0.00006 -0.00684 64 3PY -0.00004 0.00002 -0.00003 -0.00001 0.00206 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S 0.99281 -0.00010 -0.00003 0.00003 -0.19540 67 2S 0.02573 0.00030 -0.00015 0.00009 0.42890 68 2PX 0.00093 -0.00004 -0.00001 0.00000 0.13743 69 2PY 0.00044 -0.00005 -0.00001 0.00002 0.06793 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.01276 -0.00192 0.00068 -0.00084 0.41188 72 3PX 0.00115 -0.00152 0.00016 -0.00015 0.05277 73 3PY 0.00066 -0.00058 0.00009 -0.00037 0.02800 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XX -0.00768 -0.00030 -0.00006 0.00012 0.00627 76 4YY -0.00788 0.00009 -0.00005 0.00010 -0.00638 77 4ZZ -0.00799 0.00036 -0.00012 0.00003 -0.00597 78 4XY 0.00018 -0.00027 0.00002 -0.00004 0.01012 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.79457 -0.64443 -0.58286 -0.48482 -0.46530 1 1 C 1S -0.14989 0.12205 0.06059 0.00320 0.00722 2 2S 0.29138 -0.24532 -0.12341 -0.00486 -0.01638 3 2PX -0.08691 -0.04767 -0.16488 -0.14986 -0.25986 4 2PY -0.04839 -0.06616 0.01320 0.27868 -0.22349 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.21121 -0.22829 -0.12422 -0.03833 -0.01328 7 3PX -0.00792 -0.01456 -0.04945 -0.04157 -0.09645 8 3PY -0.00670 -0.02163 0.01162 0.10212 -0.08493 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00212 0.00556 0.00874 -0.00334 0.00699 11 4YY -0.00524 0.00299 -0.00383 0.00289 -0.01166 12 4ZZ -0.01550 0.01119 0.00535 0.00056 0.00042 13 4XY 0.00634 0.00500 0.00610 0.00315 0.00884 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.08487 -0.10081 -0.12870 -0.16148 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0.56452 32 3PX 0.16292 33 3PY 0.20861 34 3PZ 0.41580 35 4XX -0.00063 36 4YY 0.00126 37 4ZZ -0.02421 38 4XY 0.01131 39 4XZ 0.00407 40 4YZ 0.00195 41 5 H 1S 0.53751 42 2S 0.33118 43 3PX 0.00660 44 3PY 0.00392 45 3PZ 0.00268 46 6 C 1S 1.99194 47 2S 0.73902 48 2PX 0.74164 49 2PY 0.72628 50 2PZ 0.45685 51 3S 0.46147 52 3PX 0.11106 53 3PY 0.16464 54 3PZ 0.30923 55 4XX 0.01088 56 4YY 0.00333 57 4ZZ -0.02622 58 4XY 0.02739 59 4XZ 0.00887 60 4YZ 0.00540 61 7 H 1S 0.54977 62 2S 0.34637 63 3PX 0.00641 64 3PY 0.00410 65 3PZ 0.00171 66 8 O 1S 1.99272 67 2S 0.91928 68 2PX 0.95424 69 2PY 1.10995 70 2PZ 0.76512 71 3S 1.03775 72 3PX 0.47025 73 3PY 0.65196 74 3PZ 0.52284 75 4XX -0.00140 76 4YY -0.01211 77 4ZZ -0.00752 78 4XY 0.00726 79 4XZ 0.00790 80 4YZ 0.00193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.972543 0.389371 0.374889 0.526450 -0.045518 -0.016923 2 H 0.389371 0.572676 -0.039263 -0.043199 0.005285 -0.008885 3 H 0.374889 -0.039263 0.564560 -0.019317 -0.006648 0.002907 4 C 0.526450 -0.043199 -0.019317 5.048031 0.380692 0.351032 5 H -0.045518 0.005285 -0.006648 0.380692 0.572871 -0.029157 6 C -0.016923 -0.008885 0.002907 0.351032 -0.029157 4.583735 7 H 0.008477 0.006573 -0.000216 -0.098996 0.003930 0.354871 8 O 0.004095 0.000103 -0.000080 -0.059776 0.000439 0.494219 7 8 1 C 0.008477 0.004095 2 H 0.006573 0.000103 3 H -0.000216 -0.000080 4 C -0.098996 -0.059776 5 H 0.003930 0.000439 6 C 0.354871 0.494219 7 H 0.680517 -0.046804 8 O -0.046804 8.027968 Mulliken charges: 1 1 C -0.213384 2 H 0.117339 3 H 0.123167 4 C -0.084917 5 H 0.118107 6 C 0.268204 7 H 0.091648 8 O -0.420164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027122 4 C 0.033190 6 C 0.359851 8 O -0.420164 Electronic spatial extent (au): = 307.5499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5419 Y= 1.9175 Z= 0.0000 Tot= 3.1840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3659 YY= -23.3111 ZZ= -24.4218 XY= -3.0967 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3330 YY= 0.7218 ZZ= -0.3889 XY= -3.0967 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5131 YYY= 4.7819 ZZZ= 0.0000 XYY= 4.8018 XXY= 3.9302 XXZ= 0.0000 XZZ= -2.6443 YZZ= -3.4442 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -148.1376 YYYY= -203.7985 ZZZZ= -22.8443 XXXY= -62.2810 XXXZ= 0.0000 YYYX= -60.9807 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.8279 XXZZ= -29.6596 YYZZ= -40.8296 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -20.1604 N-N= 1.009315328652D+02 E-N=-6.491925627720D+02 KE= 1.899711440750D+02 Symmetry A' KE= 1.842376736749D+02 Symmetry A" KE= 5.733470400135D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148581 29.031419 2 O -10.284680 15.885871 3 O -10.217125 15.875771 4 O -10.216073 15.885702 5 O -1.019203 2.632500 6 O -0.794573 1.567259 7 O -0.644432 1.645942 8 O -0.582859 1.270755 9 O -0.484820 1.162914 10 O -0.465297 1.610554 11 O -0.412415 1.938041 12 O -0.398146 1.342293 13 O -0.382749 1.565320 14 O -0.288099 1.301415 15 O -0.256237 2.269815 16 V -0.067930 1.663445 17 V 0.040079 1.593400 18 V 0.107169 0.985952 19 V 0.117800 0.980492 20 V 0.147012 1.222193 21 V 0.186133 1.194171 22 V 0.255210 1.551419 23 V 0.297377 1.867787 24 V 0.323777 1.395389 25 V 0.506333 1.896628 26 V 0.508562 2.011038 27 V 0.550269 1.722206 28 V 0.583573 2.061711 29 V 0.605804 1.772916 30 V 0.628798 3.070839 31 V 0.632521 2.198103 32 V 0.657842 2.416733 33 V 0.808626 2.478362 34 V 0.813219 2.588354 35 V 0.853643 2.615664 36 V 0.862415 2.536019 37 V 0.889461 2.488764 38 V 0.937681 2.261347 39 V 0.979468 3.515152 40 V 1.047776 2.832679 41 V 1.053321 2.123011 42 V 1.136865 2.588584 43 V 1.260293 2.352677 44 V 1.297331 2.413521 45 V 1.354981 2.470954 46 V 1.445625 2.521316 47 V 1.459273 2.571461 48 V 1.506951 2.750041 49 V 1.668467 3.037008 50 V 1.772339 3.019399 51 V 1.787291 2.811556 52 V 1.857116 3.107022 53 V 1.928961 3.071939 54 V 1.931683 3.170366 55 V 1.955829 3.019977 56 V 1.997052 3.349807 57 V 2.056002 3.287187 58 V 2.116555 3.248417 59 V 2.167106 3.207835 60 V 2.280915 3.615650 61 V 2.369297 3.350056 62 V 2.443590 3.587862 63 V 2.458602 3.460358 64 V 2.502943 4.105463 65 V 2.511125 3.629974 66 V 2.601467 3.669020 67 V 2.675133 3.752609 68 V 2.691438 4.114501 69 V 2.724531 3.917973 70 V 2.883144 4.590991 71 V 2.944219 4.599932 72 V 3.008338 4.569563 73 V 3.287060 4.965182 74 V 3.396126 5.380389 75 V 3.503192 5.353230 76 V 3.650438 5.678541 77 V 3.818845 10.182852 78 V 4.093690 9.881768 79 V 4.263479 9.900633 80 V 4.527897 9.729210 Total kinetic energy from orbitals= 1.899711440750D+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: Title Card Required Storage needed: 19604 in NPA, 25919 in NBO ( 805305984 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99922 -10.07977 2 C 1 S Val( 2S) 1.07353 -0.25111 3 C 1 S Ryd( 3S) 0.00050 1.11475 4 C 1 S Ryd( 4S) 0.00002 3.94792 5 C 1 px Val( 2p) 1.14633 -0.06735 6 C 1 px Ryd( 3p) 0.00257 0.59201 7 C 1 py Val( 2p) 1.21039 -0.06657 8 C 1 py Ryd( 3p) 0.00317 0.86243 9 C 1 pz Val( 2p) 0.93113 -0.13615 10 C 1 pz Ryd( 3p) 0.00132 0.55528 11 C 1 dxy Ryd( 3d) 0.00065 2.53137 12 C 1 dxz Ryd( 3d) 0.00049 1.91789 13 C 1 dyz Ryd( 3d) 0.00014 1.86313 14 C 1 dx2y2 Ryd( 3d) 0.00067 2.57707 15 C 1 dz2 Ryd( 3d) 0.00042 2.26812 16 H 2 S Val( 1S) 0.77964 0.07211 17 H 2 S Ryd( 2S) 0.00109 0.58719 18 H 2 px Ryd( 2p) 0.00031 2.82502 19 H 2 py Ryd( 2p) 0.00017 2.55832 20 H 2 pz Ryd( 2p) 0.00012 2.19066 21 H 3 S Val( 1S) 0.76908 0.08042 22 H 3 S Ryd( 2S) 0.00068 0.57398 23 H 3 px Ryd( 2p) 0.00006 2.36036 24 H 3 py Ryd( 2p) 0.00043 3.02576 25 H 3 pz Ryd( 2p) 0.00011 2.19239 26 C 4 S Cor( 1S) 1.99912 -10.08432 27 C 4 S Val( 2S) 1.04447 -0.24221 28 C 4 S Ryd( 3S) 0.00168 0.92758 29 C 4 S Ryd( 4S) 0.00004 4.18293 30 C 4 px Val( 2p) 1.17217 -0.06949 31 C 4 px Ryd( 3p) 0.00613 0.87868 32 C 4 py Val( 2p) 1.09099 -0.07711 33 C 4 py Ryd( 3p) 0.00425 0.81005 34 C 4 pz Val( 2p) 0.99484 -0.12776 35 C 4 pz Ryd( 3p) 0.00084 0.59694 36 C 4 dxy Ryd( 3d) 0.00069 2.53798 37 C 4 dxz Ryd( 3d) 0.00059 1.91411 38 C 4 dyz Ryd( 3d) 0.00017 1.85585 39 C 4 dx2y2 Ryd( 3d) 0.00074 2.41447 40 C 4 dz2 Ryd( 3d) 0.00040 2.26223 41 H 5 S Val( 1S) 0.75082 0.10028 42 H 5 S Ryd( 2S) 0.00109 0.56246 43 H 5 px Ryd( 2p) 0.00031 2.86263 44 H 5 py Ryd( 2p) 0.00018 2.65584 45 H 5 pz Ryd( 2p) 0.00010 2.21811 46 C 6 S Cor( 1S) 1.99951 -10.17341 47 C 6 S Val( 2S) 0.98110 -0.24539 48 C 6 S Ryd( 3S) 0.00528 1.05483 49 C 6 S Ryd( 4S) 0.00010 3.81257 50 C 6 px Val( 2p) 0.91193 -0.02935 51 C 6 px Ryd( 3p) 0.01112 0.84267 52 C 6 py Val( 2p) 0.98047 -0.04736 53 C 6 py Ryd( 3p) 0.00440 0.65398 54 C 6 pz Val( 2p) 0.74865 -0.13322 55 C 6 pz Ryd( 3p) 0.00110 0.55086 56 C 6 dxy Ryd( 3d) 0.00185 2.59058 57 C 6 dxz Ryd( 3d) 0.00086 2.13875 58 C 6 dyz Ryd( 3d) 0.00054 1.89889 59 C 6 dx2y2 Ryd( 3d) 0.00213 2.52320 60 C 6 dz2 Ryd( 3d) 0.00031 2.33246 61 H 7 S Val( 1S) 0.83156 0.04908 62 H 7 S Ryd( 2S) 0.00307 0.57579 63 H 7 px Ryd( 2p) 0.00032 2.90647 64 H 7 py Ryd( 2p) 0.00029 2.62332 65 H 7 pz Ryd( 2p) 0.00005 2.20614 66 O 8 S Cor( 1S) 1.99984 -18.90847 67 O 8 S Val( 2S) 1.73244 -0.89981 68 O 8 S Ryd( 3S) 0.00098 1.56598 69 O 8 S Ryd( 4S) 0.00003 3.50761 70 O 8 px Val( 2p) 1.61989 -0.28320 71 O 8 px Ryd( 3p) 0.00075 1.13064 72 O 8 py Val( 2p) 1.83931 -0.26407 73 O 8 py Ryd( 3p) 0.00251 1.12368 74 O 8 pz Val( 2p) 1.31478 -0.24000 75 O 8 pz Ryd( 3p) 0.00038 0.97919 76 O 8 dxy Ryd( 3d) 0.00388 2.19572 77 O 8 dxz Ryd( 3d) 0.00306 1.83596 78 O 8 dyz Ryd( 3d) 0.00072 1.81147 79 O 8 dx2y2 Ryd( 3d) 0.00374 2.10912 80 O 8 dz2 Ryd( 3d) 0.00118 1.99668 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.37056 1.99922 4.36138 0.00995 6.37056 H 2 0.21867 0.00000 0.77964 0.00169 0.78133 H 3 0.22964 0.00000 0.76908 0.00128 0.77036 C 4 -0.31711 1.99912 4.30247 0.01552 6.31711 H 5 0.24750 0.00000 0.75082 0.00168 0.75250 C 6 0.35064 1.99951 3.62215 0.02769 5.64936 H 7 0.16472 0.00000 0.83156 0.00372 0.83528 O 8 -0.52351 1.99984 6.50643 0.01723 8.52351 ======================================================================= * Total * 0.00000 7.99770 21.92353 0.07877 30.00000 Natural Population -------------------------------------------------------- Core 7.99770 ( 99.9713% of 8) Valence 21.92353 ( 99.6524% of 22) Natural Minimal Basis 29.92123 ( 99.7374% of 30) Natural Rydberg Basis 0.07877 ( 0.2626% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 3.29)3p( 0.01) H 2 1S( 0.78) H 3 1S( 0.77) C 4 [core]2S( 1.04)2p( 3.26)3p( 0.01) H 5 1S( 0.75) C 6 [core]2S( 0.98)2p( 2.64)3S( 0.01)3p( 0.02)3d( 0.01) H 7 1S( 0.83) O 8 [core]2S( 1.73)2p( 4.77)3d( 0.01) 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 29.70087 0.29913 4 9 0 2 0 0 0.10 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99771 ( 99.971% of 8) Valence Lewis 21.70316 ( 98.651% of 22) ================== ============================ Total Lewis 29.70087 ( 99.003% of 30) ----------------------------------------------------- Valence non-Lewis 0.25741 ( 0.858% of 30) Rydberg non-Lewis 0.04172 ( 0.139% of 30) ================== ============================ Total non-Lewis 0.29913 ( 0.997% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98772) BD ( 1) C 1 - H 2 ( 61.05%) 0.7814* C 1 s( 30.94%)p 2.23( 69.02%)d 0.00( 0.05%) -0.0002 0.5562 0.0082 0.0003 0.6983 0.0161 -0.4494 0.0167 0.0000 0.0000 -0.0171 0.0000 0.0000 0.0057 -0.0116 ( 38.95%) 0.6241* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0023 -0.0188 0.0126 0.0000 2. (1.98728) BD ( 1) C 1 - H 3 ( 61.48%) 0.7841* C 1 s( 31.26%)p 2.20( 68.69%)d 0.00( 0.04%) -0.0002 0.5591 0.0053 -0.0006 0.0847 0.0166 0.8243 -0.0014 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0177 -0.0112 ( 38.52%) 0.6206* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0013 -0.0229 0.0000 3. (1.99320) BD ( 1) C 1 - C 4 ( 49.59%) 0.7042* C 1 s( 37.79%)p 1.64( 62.17%)d 0.00( 0.04%) 0.0001 0.6146 -0.0159 0.0003 -0.7091 -0.0313 -0.3432 -0.0073 0.0000 0.0000 0.0141 0.0000 0.0000 0.0098 -0.0107 ( 50.41%) 0.7100* C 4 s( 37.32%)p 1.68( 62.64%)d 0.00( 0.04%) 0.0000 0.6104 -0.0246 0.0009 0.7142 0.0219 0.3391 0.0303 0.0000 0.0000 0.0122 0.0000 0.0000 0.0112 -0.0097 4. (1.90509) BD ( 2) C 1 - C 4 ( 48.32%) 0.6951* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0347 0.0000 -0.0229 -0.0123 0.0000 0.0000 ( 51.68%) 0.7189* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0277 0.0000 0.0238 0.0053 0.0000 0.0000 5. (1.98366) BD ( 1) C 4 - H 5 ( 62.54%) 0.7908* C 4 s( 32.46%)p 2.08( 67.49%)d 0.00( 0.04%) 0.0003 -0.5696 -0.0125 0.0012 0.6945 -0.0031 -0.4388 0.0074 0.0000 0.0000 0.0162 0.0000 0.0000 -0.0059 0.0113 ( 37.46%) 0.6121* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0022 -0.0190 0.0135 0.0000 6. (1.98913) BD ( 1) C 4 - C 6 ( 51.86%) 0.7201* C 4 s( 30.23%)p 2.31( 69.72%)d 0.00( 0.05%) 0.0000 -0.5498 -0.0047 0.0003 0.0742 0.0232 0.8313 0.0007 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0185 0.0115 ( 48.14%) 0.6939* C 6 s( 35.11%)p 1.85( 64.83%)d 0.00( 0.06%) -0.0002 -0.5925 -0.0089 -0.0010 -0.0394 -0.0030 -0.8042 0.0001 0.0000 0.0000 -0.0031 0.0000 0.0000 0.0223 0.0081 7. (1.99156) BD ( 1) C 6 - H 7 ( 59.57%) 0.7718* C 6 s( 34.70%)p 1.88( 65.24%)d 0.00( 0.07%) -0.0002 0.5886 0.0235 0.0009 0.6595 -0.0192 -0.4659 -0.0088 0.0000 0.0000 -0.0221 0.0000 0.0000 0.0099 -0.0092 ( 40.43%) 0.6358* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0104 -0.0186 0.0153 0.0000 8. (1.99789) BD ( 1) C 6 - O 8 ( 34.51%) 0.5875* C 6 s( 30.26%)p 2.30( 69.63%)d 0.00( 0.12%) 0.0000 -0.5470 0.0575 0.0044 0.7463 0.0621 0.3653 0.0452 0.0000 0.0000 -0.0255 0.0000 0.0000 -0.0189 0.0131 ( 65.49%) 0.8092* O 8 s( 37.44%)p 1.66( 62.22%)d 0.01( 0.34%) 0.0000 -0.6115 0.0209 -0.0002 -0.7136 -0.0094 -0.3360 -0.0021 0.0000 0.0000 -0.0414 0.0000 0.0000 -0.0317 0.0264 9. (1.97552) BD ( 2) C 6 - O 8 ( 34.90%) 0.5908* C 6 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0398 0.0000 -0.0337 -0.0159 0.0000 0.0000 ( 65.10%) 0.8068* O 8 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0105 0.0000 0.0481 0.0237 0.0000 0.0000 10. (1.99923) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99912) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99951) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99984) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.98639) LP ( 1) O 8 s( 62.56%)p 0.60( 37.40%)d 0.00( 0.03%) -0.0003 0.7909 0.0106 -0.0002 -0.5550 -0.0005 -0.2569 -0.0004 0.0000 0.0000 -0.0114 0.0000 0.0000 -0.0093 0.0114 15. (1.90573) LP ( 2) O 8 s( 0.01%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0001 -0.0032 0.0071 0.0007 -0.4232 0.0036 0.9049 -0.0106 0.0000 0.0000 0.0265 0.0000 0.0000 -0.0339 -0.0006 16. (0.00339) RY*( 1) C 1 s( 0.87%)p99.99( 91.96%)d 8.26( 7.17%) 0.0000 -0.0037 0.0904 0.0222 -0.0094 -0.2897 0.0151 0.9140 0.0000 0.0000 -0.1636 0.0000 0.0000 0.2119 -0.0030 17. (0.00083) RY*( 2) C 1 s( 11.84%)p 7.41( 87.75%)d 0.03( 0.40%) 0.0000 -0.0002 0.3401 -0.0526 -0.0426 0.9015 -0.0164 0.2504 0.0000 0.0000 -0.0400 0.0000 0.0000 -0.0195 -0.0452 18. (0.00012) RY*( 3) C 1 s( 0.00%)p 1.00( 94.60%)d 0.06( 5.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0290 0.9722 0.0000 -0.0924 -0.2133 0.0000 0.0000 19. (0.00004) RY*( 4) C 1 s( 67.07%)p 0.05( 3.03%)d 0.45( 29.90%) 20. (0.00001) RY*( 5) C 1 s( 78.69%)p 0.07( 5.13%)d 0.21( 16.18%) 21. (0.00001) RY*( 6) C 1 s( 8.22%)p 0.37( 3.03%)d10.79( 88.75%) 22. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 23. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 4.53%)d21.10( 95.47%) 24. (0.00000) RY*( 9) C 1 s( 32.59%)p 0.27( 8.85%)d 1.80( 58.56%) 25. (0.00001) RY*(10) C 1 s( 0.72%)p 0.51( 0.37%)d99.99( 98.91%) 26. (0.00110) RY*( 1) H 2 s( 99.39%)p 0.01( 0.61%) -0.0028 0.9970 -0.0603 -0.0494 0.0000 27. (0.00012) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00005) RY*( 3) H 2 s( 0.58%)p99.99( 99.42%) 29. (0.00001) RY*( 4) H 2 s( 0.08%)p99.99( 99.92%) 30. (0.00070) RY*( 1) H 3 s( 97.16%)p 0.03( 2.84%) -0.0014 0.9857 -0.1684 -0.0039 0.0000 31. (0.00011) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 32. (0.00004) RY*( 3) H 3 s( 2.84%)p34.24( 97.16%) 33. (0.00001) RY*( 4) H 3 s( 0.05%)p99.99( 99.95%) 34. (0.00537) RY*( 1) C 4 s( 3.26%)p29.21( 95.26%)d 0.45( 1.48%) 0.0000 0.0048 0.1803 0.0082 0.0213 -0.9669 0.0311 -0.1273 0.0000 0.0000 0.1018 0.0000 0.0000 -0.0631 -0.0209 35. (0.00355) RY*( 2) C 4 s( 1.24%)p74.51( 92.25%)d 5.26( 6.52%) 0.0000 0.0134 0.1103 -0.0056 0.0287 0.1173 -0.0003 -0.9528 0.0000 0.0000 -0.1490 0.0000 0.0000 0.2073 0.0038 36. (0.00078) RY*( 3) C 4 s( 83.85%)p 0.05( 3.80%)d 0.15( 12.35%) 0.0000 0.0017 0.9147 0.0427 0.0257 0.1266 0.0031 0.1460 0.0000 0.0000 -0.3275 0.0000 0.0000 -0.1249 -0.0243 37. (0.00036) RY*( 4) C 4 s( 0.00%)p 1.00( 41.32%)d 1.42( 58.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0311 -0.6420 0.0000 0.4127 0.6454 0.0000 0.0000 38. (0.00004) RY*( 5) C 4 s( 77.84%)p 0.00( 0.03%)d 0.28( 22.13%) 39. (0.00004) RY*( 6) C 4 s( 2.56%)p 1.85( 4.75%)d36.18( 92.69%) 40. (0.00000) RY*( 7) C 4 s( 0.00%)p 1.00( 8.50%)d10.76( 91.50%) 41. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 50.24%)d 0.99( 49.76%) 42. (0.00000) RY*( 9) C 4 s( 10.49%)p 0.38( 3.98%)d 8.16( 85.54%) 43. (0.00001) RY*(10) C 4 s( 20.74%)p 0.00( 0.09%)d 3.82( 79.17%) 44. (0.00110) RY*( 1) H 5 s( 99.60%)p 0.00( 0.40%) -0.0027 0.9980 0.0519 0.0368 0.0000 45. (0.00010) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 46. (0.00006) RY*( 3) H 5 s( 0.38%)p99.99( 99.62%) 47. (0.00001) RY*( 4) H 5 s( 0.08%)p99.99( 99.92%) 48. (0.01069) RY*( 1) C 6 s( 9.85%)p 8.91( 87.76%)d 0.24( 2.39%) 0.0000 0.0526 0.3020 -0.0673 -0.0541 0.8257 -0.0450 0.4368 0.0000 0.0000 0.1376 0.0000 0.0000 -0.0673 -0.0214 49. (0.00329) RY*( 2) C 6 s( 24.98%)p 0.30( 7.42%)d 2.71( 67.59%) 0.0000 0.0017 0.4998 0.0036 -0.0360 0.0860 0.0149 -0.2555 0.0000 0.0000 -0.4869 0.0000 0.0000 0.6625 -0.0012 50. (0.00185) RY*( 3) C 6 s( 32.12%)p 1.90( 61.09%)d 0.21( 6.80%) 0.0000 0.0038 0.5667 0.0051 -0.0386 -0.5168 -0.0107 0.5850 0.0000 0.0000 -0.1240 0.0000 0.0000 -0.2277 0.0269 51. (0.00088) RY*( 4) C 6 s( 0.00%)p 1.00( 5.97%)d15.74( 94.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0416 0.2408 0.0000 0.5831 0.7748 0.0000 0.0000 52. (0.00021) RY*( 5) C 6 s( 28.21%)p 1.42( 40.09%)d 1.12( 31.70%) 0.0000 -0.0097 0.5303 -0.0270 -0.0147 0.0638 -0.0145 -0.6296 0.0000 0.0000 0.1586 0.0000 0.0000 -0.5351 -0.0739 53. (0.00006) RY*( 6) C 6 s( 62.47%)p 0.00( 0.06%)d 0.60( 37.47%) 54. (0.00002) RY*( 7) C 6 s( 16.68%)p 0.22( 3.62%)d 4.78( 79.70%) 55. (0.00000) RY*( 8) C 6 s( 0.00%)p 1.00( 94.14%)d 0.06( 5.86%) 56. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 57. (0.00000) RY*(10) C 6 s( 25.63%)p 0.01( 0.27%)d 2.89( 74.10%) 58. (0.00318) RY*( 1) H 7 s( 99.18%)p 0.01( 0.82%) -0.0091 0.9958 -0.0073 -0.0905 0.0000 59. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00004) RY*( 3) H 7 s( 0.74%)p99.99( 99.26%) 61. (0.00002) RY*( 4) H 7 s( 0.14%)p99.99( 99.86%) 62. (0.00281) RY*( 1) O 8 s( 0.90%)p99.99( 99.02%)d 0.08( 0.07%) 0.0000 -0.0007 0.0951 0.0002 0.0064 0.4258 -0.0112 -0.8993 0.0000 0.0000 0.0083 0.0000 0.0000 -0.0260 0.0016 63. (0.00031) RY*( 2) O 8 s( 0.00%)p 1.00( 97.80%)d 0.02( 2.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0125 0.9889 0.0000 -0.0280 0.1456 0.0000 0.0000 64. (0.00023) RY*( 3) O 8 s( 22.07%)p 2.20( 48.55%)d 1.33( 29.38%) 0.0000 0.0174 0.4572 -0.1067 0.0445 -0.6481 0.0154 -0.2517 0.0000 0.0000 -0.3768 0.0000 0.0000 -0.3412 0.1881 65. (0.00006) RY*( 4) O 8 s( 56.82%)p 0.03( 1.77%)d 0.73( 41.42%) 66. (0.00001) RY*( 5) O 8 s( 24.78%)p 2.02( 49.99%)d 1.02( 25.23%) 67. (0.00001) RY*( 6) O 8 s( 28.04%)p 0.02( 0.56%)d 2.55( 71.40%) 68. (0.00000) RY*( 7) O 8 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 69. (0.00000) RY*( 8) O 8 s( 0.00%)p 1.00( 2.18%)d44.97( 97.82%) 70. (0.00000) RY*( 9) O 8 s( 64.92%)p 0.01( 0.60%)d 0.53( 34.47%) 71. (0.00000) RY*(10) O 8 s( 2.46%)p 0.03( 0.08%)d39.64( 97.46%) 72. (0.00959) BD*( 1) C 1 - H 2 ( 38.95%) 0.6241* C 1 s( 30.94%)p 2.23( 69.02%)d 0.00( 0.05%) 0.0002 -0.5562 -0.0082 -0.0003 -0.6983 -0.0161 0.4494 -0.0167 0.0000 0.0000 0.0171 0.0000 0.0000 -0.0057 0.0116 ( 61.05%) -0.7814* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0023 0.0188 -0.0126 0.0000 73. (0.00664) BD*( 1) C 1 - H 3 ( 38.52%) 0.6206* C 1 s( 31.26%)p 2.20( 68.69%)d 0.00( 0.04%) 0.0002 -0.5591 -0.0053 0.0006 -0.0847 -0.0166 -0.8243 0.0014 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0177 0.0112 ( 61.48%) -0.7841* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0013 0.0229 0.0000 74. (0.00749) BD*( 1) C 1 - C 4 ( 50.41%) 0.7100* C 1 s( 37.79%)p 1.64( 62.17%)d 0.00( 0.04%) 0.0001 0.6146 -0.0159 0.0003 -0.7091 -0.0313 -0.3432 -0.0073 0.0000 0.0000 0.0141 0.0000 0.0000 0.0098 -0.0107 ( 49.59%) -0.7042* C 4 s( 37.32%)p 1.68( 62.64%)d 0.00( 0.04%) 0.0000 0.6104 -0.0246 0.0009 0.7142 0.0219 0.3391 0.0303 0.0000 0.0000 0.0122 0.0000 0.0000 0.0112 -0.0097 75. (0.02394) BD*( 2) C 1 - C 4 ( 51.68%) 0.7189* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0347 0.0000 -0.0229 -0.0123 0.0000 0.0000 ( 48.32%) -0.6951* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0277 0.0000 0.0238 0.0053 0.0000 0.0000 76. (0.01289) BD*( 1) C 4 - H 5 ( 37.46%) 0.6121* C 4 s( 32.46%)p 2.08( 67.49%)d 0.00( 0.04%) -0.0003 0.5696 0.0125 -0.0012 -0.6945 0.0031 0.4388 -0.0074 0.0000 0.0000 -0.0162 0.0000 0.0000 0.0059 -0.0113 ( 62.54%) -0.7908* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0022 0.0190 -0.0135 0.0000 77. (0.05519) BD*( 1) C 4 - C 6 ( 48.14%) 0.6939* C 4 s( 30.23%)p 2.31( 69.72%)d 0.00( 0.05%) 0.0000 0.5498 0.0047 -0.0003 -0.0742 -0.0232 -0.8313 -0.0007 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0185 -0.0115 ( 51.86%) -0.7201* C 6 s( 35.11%)p 1.85( 64.83%)d 0.00( 0.06%) 0.0002 0.5925 0.0089 0.0010 0.0394 0.0030 0.8042 -0.0001 0.0000 0.0000 0.0031 0.0000 0.0000 -0.0223 -0.0081 78. (0.04510) BD*( 1) C 6 - H 7 ( 40.43%) 0.6358* C 6 s( 34.70%)p 1.88( 65.24%)d 0.00( 0.07%) 0.0002 -0.5886 -0.0235 -0.0009 -0.6595 0.0192 0.4659 0.0088 0.0000 0.0000 0.0221 0.0000 0.0000 -0.0099 0.0092 ( 59.57%) -0.7718* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0104 0.0186 -0.0153 0.0000 79. (0.00320) BD*( 1) C 6 - O 8 ( 65.49%) 0.8092* C 6 s( 30.26%)p 2.30( 69.63%)d 0.00( 0.12%) 0.0000 -0.5470 0.0575 0.0044 0.7463 0.0621 0.3653 0.0452 0.0000 0.0000 -0.0255 0.0000 0.0000 -0.0189 0.0131 ( 34.51%) -0.5875* O 8 s( 37.44%)p 1.66( 62.22%)d 0.01( 0.34%) 0.0000 -0.6115 0.0209 -0.0002 -0.7136 -0.0094 -0.3360 -0.0021 0.0000 0.0000 -0.0414 0.0000 0.0000 -0.0317 0.0264 80. (0.09339) BD*( 2) C 6 - O 8 ( 65.10%) 0.8068* C 6 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0398 0.0000 -0.0337 -0.0159 0.0000 0.0000 ( 34.90%) -0.5908* O 8 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0105 0.0000 0.0481 0.0237 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 90.0 325.9 90.0 328.8 2.9 -- -- -- 2. BD ( 1) C 1 - H 3 90.0 85.8 90.0 83.0 2.8 -- -- -- 4. BD ( 2) C 1 - C 4 90.0 205.7 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 4 - H 5 90.0 145.9 90.0 148.0 2.1 -- -- -- 6. BD ( 1) C 4 - C 6 90.0 265.8 90.0 263.3 2.5 90.0 87.0 1.2 7. BD ( 1) C 6 - H 7 90.0 325.9 90.0 323.4 2.5 -- -- -- 9. BD ( 2) C 6 - O 8 90.0 206.0 0.0 0.0 90.0 0.0 0.0 90.0 14. LP ( 1) O 8 -- -- 90.0 204.8 -- -- -- -- 15. LP ( 2) O 8 -- -- 90.0 115.1 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 35. RY*( 2) C 4 2.03 1.53 0.050 1. BD ( 1) C 1 - H 2 / 74. BD*( 1) C 1 - C 4 0.86 1.16 0.028 1. BD ( 1) C 1 - H 2 / 76. BD*( 1) C 4 - H 5 4.17 1.06 0.059 2. BD ( 1) C 1 - H 3 / 34. RY*( 1) C 4 1.40 1.43 0.040 2. BD ( 1) C 1 - H 3 / 35. RY*( 2) C 4 0.84 1.53 0.032 2. BD ( 1) C 1 - H 3 / 74. BD*( 1) C 1 - C 4 0.98 1.16 0.030 2. BD ( 1) C 1 - H 3 / 77. BD*( 1) C 4 - C 6 4.82 0.92 0.060 3. BD ( 1) C 1 - C 4 / 48. RY*( 1) C 6 0.57 1.51 0.026 3. BD ( 1) C 1 - C 4 / 50. RY*( 3) C 6 1.08 1.75 0.039 3. BD ( 1) C 1 - C 4 / 72. BD*( 1) C 1 - H 2 0.79 1.23 0.028 3. BD ( 1) C 1 - C 4 / 73. BD*( 1) C 1 - H 3 0.86 1.24 0.029 3. BD ( 1) C 1 - C 4 / 76. BD*( 1) C 4 - H 5 1.40 1.25 0.037 3. BD ( 1) C 1 - C 4 / 79. BD*( 1) C 6 - O 8 1.04 1.27 0.033 4. BD ( 2) C 1 - C 4 / 80. BD*( 2) C 6 - O 8 17.12 0.28 0.061 5. BD ( 1) C 4 - H 5 / 16. RY*( 1) C 1 0.86 1.64 0.034 5. BD ( 1) C 4 - H 5 / 48. RY*( 1) C 6 0.59 1.31 0.025 5. BD ( 1) C 4 - H 5 / 72. BD*( 1) C 1 - H 2 3.59 1.03 0.054 5. BD ( 1) C 4 - H 5 / 74. BD*( 1) C 1 - C 4 1.18 1.16 0.033 5. BD ( 1) C 4 - H 5 / 78. BD*( 1) C 6 - H 7 1.56 1.02 0.036 6. BD ( 1) C 4 - C 6 / 16. RY*( 1) C 1 1.40 1.73 0.044 6. BD ( 1) C 4 - C 6 / 62. RY*( 1) O 8 1.25 1.77 0.042 6. BD ( 1) C 4 - C 6 / 73. BD*( 1) C 1 - H 3 2.60 1.13 0.048 6. BD ( 1) C 4 - C 6 / 74. BD*( 1) C 1 - C 4 1.05 1.25 0.032 7. BD ( 1) C 6 - H 7 / 34. RY*( 1) C 4 1.22 1.45 0.038 7. BD ( 1) C 6 - H 7 / 62. RY*( 1) O 8 1.15 1.70 0.040 7. BD ( 1) C 6 - H 7 / 76. BD*( 1) C 4 - H 5 1.98 1.08 0.041 8. BD ( 1) C 6 - O 8 / 34. RY*( 1) C 4 0.82 1.87 0.035 8. BD ( 1) C 6 - O 8 / 48. RY*( 1) C 6 1.07 1.76 0.039 8. BD ( 1) C 6 - O 8 / 74. BD*( 1) C 1 - C 4 0.79 1.61 0.032 9. BD ( 2) C 6 - O 8 / 75. BD*( 2) C 1 - C 4 5.73 0.38 0.042 10. CR ( 1) C 1 / 26. RY*( 1) H 2 0.52 10.68 0.067 10. CR ( 1) C 1 / 30. RY*( 1) H 3 0.50 10.71 0.066 10. CR ( 1) C 1 / 34. RY*( 1) C 4 2.65 10.96 0.152 10. CR ( 1) C 1 / 74. BD*( 1) C 1 - C 4 0.72 10.69 0.079 10. CR ( 1) C 1 / 76. BD*( 1) C 4 - H 5 0.74 10.58 0.079 10. CR ( 1) C 1 / 77. BD*( 1) C 4 - C 6 0.65 10.45 0.075 11. CR ( 1) C 4 / 17. RY*( 2) C 1 2.37 10.73 0.142 11. CR ( 1) C 4 / 44. RY*( 1) H 5 0.54 10.66 0.068 11. CR ( 1) C 4 / 52. RY*( 5) C 6 0.55 11.56 0.071 11. CR ( 1) C 4 / 72. BD*( 1) C 1 - H 2 0.63 10.57 0.073 11. CR ( 1) C 4 / 73. BD*( 1) C 1 - H 3 0.57 10.57 0.069 11. CR ( 1) C 4 / 74. BD*( 1) C 1 - C 4 0.87 10.69 0.086 12. CR ( 1) C 6 / 35. RY*( 2) C 4 0.87 11.15 0.088 13. CR ( 1) O 8 / 48. RY*( 1) C 6 4.07 19.67 0.253 14. LP ( 1) O 8 / 48. RY*( 1) C 6 9.45 1.47 0.105 14. LP ( 1) O 8 / 77. BD*( 1) C 4 - C 6 0.94 1.08 0.029 14. LP ( 1) O 8 / 78. BD*( 1) C 6 - H 7 1.22 1.19 0.034 15. LP ( 2) O 8 / 49. RY*( 2) C 6 1.67 2.35 0.057 15. LP ( 2) O 8 / 52. RY*( 5) C 6 0.76 1.74 0.033 15. LP ( 2) O 8 / 58. RY*( 1) H 7 0.55 0.84 0.020 15. LP ( 2) O 8 / 77. BD*( 1) C 4 - C 6 17.78 0.63 0.095 15. LP ( 2) O 8 / 78. BD*( 1) C 6 - H 7 16.07 0.74 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H4O) 1. BD ( 1) C 1 - H 2 1.98772 -0.55387 76(v),35(v),74(g) 2. BD ( 1) C 1 - H 3 1.98728 -0.55171 77(v),34(v),74(g),35(v) 3. BD ( 1) C 1 - C 4 1.99320 -0.74572 76(g),50(v),79(v),73(g) 72(g),48(v) 4. BD ( 2) C 1 - C 4 1.90509 -0.28707 80(v) 5. BD ( 1) C 4 - H 5 1.98366 -0.54719 72(v),78(v),74(g),16(v) 48(v) 6. BD ( 1) C 4 - C 6 1.98913 -0.63962 73(v),16(v),62(v),74(g) 7. BD ( 1) C 6 - H 7 1.99156 -0.57453 76(v),34(v),62(v) 8. BD ( 1) C 6 - O 8 1.99789 -0.99852 48(g),34(v),74(v) 9. BD ( 2) C 6 - O 8 1.97552 -0.36417 75(v) 10. CR ( 1) C 1 1.99923 -10.08007 34(v),76(v),74(g),77(v) 26(v),30(v) 11. CR ( 1) C 4 1.99912 -10.08466 17(v),74(g),72(v),73(v) 52(v),44(v) 12. CR ( 1) C 6 1.99951 -10.17344 35(v) 13. CR ( 1) O 8 1.99984 -18.90938 48(v) 14. LP ( 1) O 8 1.98639 -0.71159 48(v),78(v),77(v) 15. LP ( 2) O 8 1.90573 -0.26039 77(v),78(v),49(v),52(v) 58(r) 16. RY*( 1) C 1 0.00339 1.09359 17. RY*( 2) C 1 0.00083 0.64606 18. RY*( 3) C 1 0.00012 0.62146 19. RY*( 4) C 1 0.00004 2.01718 20. RY*( 5) C 1 0.00001 3.52008 21. RY*( 6) C 1 0.00001 2.41620 22. RY*( 7) C 1 0.00000 1.90971 23. RY*( 8) C 1 0.00000 1.80819 24. RY*( 9) C 1 0.00000 1.91762 25. RY*( 10) C 1 0.00001 2.25788 26. RY*( 1) H 2 0.00110 0.60450 27. RY*( 2) H 2 0.00012 2.19066 28. RY*( 3) H 2 0.00005 2.34047 29. RY*( 4) H 2 0.00001 3.01896 30. RY*( 1) H 3 0.00070 0.63296 31. RY*( 2) H 3 0.00011 2.19239 32. RY*( 3) H 3 0.00004 2.30394 33. RY*( 4) H 3 0.00001 3.01716 34. RY*( 1) C 4 0.00537 0.87523 35. RY*( 2) C 4 0.00355 0.97936 36. RY*( 3) C 4 0.00078 1.10434 37. RY*( 4) C 4 0.00036 1.35878 38. RY*( 5) C 4 0.00004 3.84261 39. RY*( 6) C 4 0.00004 2.28844 40. RY*( 7) C 4 0.00000 1.76404 41. RY*( 8) C 4 0.00000 1.24618 42. RY*( 9) C 4 0.00000 2.31906 43. RY*( 10) C 4 0.00001 2.58518 44. RY*( 1) H 5 0.00110 0.57490 45. RY*( 2) H 5 0.00010 2.21811 46. RY*( 3) H 5 0.00006 2.47835 47. RY*( 4) H 5 0.00001 3.02071 48. RY*( 1) C 6 0.01069 0.76159 49. RY*( 2) C 6 0.00329 2.08730 50. RY*( 3) C 6 0.00185 1.00595 51. RY*( 4) C 6 0.00088 2.00098 52. RY*( 5) C 6 0.00021 1.47803 53. RY*( 6) C 6 0.00006 3.11230 54. RY*( 7) C 6 0.00002 2.80352 55. RY*( 8) C 6 0.00000 0.65450 56. RY*( 9) C 6 0.00000 1.93395 57. RY*( 10) C 6 0.00000 2.52375 58. RY*( 1) H 7 0.00318 0.57509 59. RY*( 2) H 7 0.00005 2.20614 60. RY*( 3) H 7 0.00004 2.48057 61. RY*( 4) H 7 0.00002 3.03883 62. RY*( 1) O 8 0.00281 1.12684 63. RY*( 2) O 8 0.00031 0.99400 64. RY*( 3) O 8 0.00023 1.51672 65. RY*( 4) O 8 0.00006 2.48549 66. RY*( 5) O 8 0.00001 1.51826 67. RY*( 6) O 8 0.00001 2.21119 68. RY*( 7) O 8 0.00000 1.83393 69. RY*( 8) O 8 0.00000 1.79947 70. RY*( 9) O 8 0.00000 2.87477 71. RY*( 10) O 8 0.00000 1.89325 72. BD*( 1) C 1 - H 2 0.00959 0.48400 73. BD*( 1) C 1 - H 3 0.00664 0.48982 74. BD*( 1) C 1 - C 4 0.00749 0.61027 75. BD*( 2) C 1 - C 4 0.02394 0.01799 76. BD*( 1) C 4 - H 5 0.01289 0.50369 77. BD*( 1) C 4 - C 6 0.05519 0.36951 78. BD*( 1) C 6 - H 7 0.04510 0.47565 79. BD*( 1) C 6 - O 8 0.00320 0.52686 80. BD*( 2) C 6 - O 8 0.09339 -0.01076 ------------------------------- Total Lewis 29.70087 ( 99.0029%) Valence non-Lewis 0.25741 ( 0.8580%) Rydberg non-Lewis 0.04172 ( 0.1391%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 6 0.016369135 0.030875270 0.000000000 2 1 0.002683990 -0.012110576 0.000000000 3 1 -0.010722678 -0.004604101 0.000000000 4 6 0.027914202 -0.039567682 0.000000000 5 1 0.001243985 0.013039442 0.000000000 6 6 -0.017355016 0.087670547 0.000000000 7 1 0.005627418 -0.023352772 0.000000000 8 8 -0.025761036 -0.051950127 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.087670547 RMS 0.025783102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057855460 RMS 0.016297647 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01463 0.02681 0.02681 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 0.80209 RFO step: Lambda=-1.39327271D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04891213 RMS(Int)= 0.00079554 Iteration 2 RMS(Cart)= 0.00104190 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.66D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01184 0.00000 0.03065 0.03065 2.05266 R2 2.02201 0.01072 0.00000 0.02776 0.02776 2.04977 R3 2.56096 -0.01643 0.00000 -0.02969 -0.02969 2.53126 R4 2.02201 0.01069 0.00000 0.02767 0.02767 2.04967 R5 2.91018 -0.03749 0.00000 -0.12533 -0.12533 2.78485 R6 2.02201 0.02305 0.00000 0.05968 0.05968 2.08169 R7 2.37803 -0.05786 0.00000 -0.07090 -0.07090 2.30713 A1 2.09241 -0.00560 0.00000 -0.03221 -0.03221 2.06021 A2 2.09836 0.00189 0.00000 0.01089 0.01089 2.10924 A3 2.09241 0.00371 0.00000 0.02132 0.02132 2.11374 A4 2.09836 0.00585 0.00000 0.03632 0.03632 2.13467 A5 2.09241 0.00361 0.00000 0.01543 0.01543 2.10784 A6 2.09241 -0.00946 0.00000 -0.05175 -0.05175 2.04067 A7 2.09241 -0.01220 0.00000 -0.06220 -0.06220 2.03021 A8 2.09836 0.01073 0.00000 0.04586 0.04586 2.14421 A9 2.09241 0.00147 0.00000 0.01635 0.01635 2.10876 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.057855 0.000450 NO RMS Force 0.016298 0.000300 NO Maximum Displacement 0.135717 0.001800 NO RMS Displacement 0.049703 0.001200 NO Predicted change in Energy=-7.243195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.117843 -1.125740 -0.134869 2 1 0 -4.584319 -2.071902 -0.134869 3 1 0 -6.202221 -1.151802 -0.134869 4 6 0 -4.453546 0.037417 -0.134869 5 1 0 -4.962099 0.995445 -0.134869 6 6 0 -2.980110 0.064145 -0.134869 7 1 0 -2.473816 -0.914195 -0.134869 8 8 0 -2.336486 1.101593 -0.134869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086219 0.000000 3 H 1.084691 1.861234 0.000000 4 C 1.339486 2.113369 2.114735 0.000000 5 H 2.126895 3.090524 2.479632 1.084640 0.000000 6 C 2.446574 2.671363 3.443911 1.473678 2.189885 7 H 2.652476 2.407178 3.735968 2.196565 3.136603 8 O 3.563280 3.888936 4.474561 2.369476 2.627758 6 7 8 6 C 0.000000 7 H 1.101582 0.000000 8 O 1.220882 2.020461 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209409 1.290561 0.000000 2 1 0 2.113200 0.688038 0.000000 3 1 0 1.316175 2.369984 0.000000 4 6 0 0.000000 0.714754 0.000000 5 1 0 -0.917484 1.293258 0.000000 6 6 0 -0.136411 -0.752597 0.000000 7 1 0 0.801496 -1.330362 0.000000 8 8 0 -1.218922 -1.317153 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 47.4373419 4.6558360 4.2397200 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8884967516 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.48D-03 NBF= 60 20 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 60 20 Initial guess from the checkpoint file: "H:\IMM2\Independent work\EltonPan_independent_optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002554 Ang= 0.29 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=8099466. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -191.917713411 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 6 -0.000161208 0.005290068 0.000000000 2 1 -0.000831755 -0.001273009 0.000000000 3 1 -0.000224239 -0.002525840 0.000000000 4 6 0.000982928 -0.007664980 0.000000000 5 1 0.000164819 0.001498312 0.000000000 6 6 0.000209709 0.016765985 0.000000000 7 1 0.000949730 -0.006474716 0.000000000 8 8 -0.001089984 -0.005615819 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016765985 RMS 0.004356198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006186576 RMS 0.002346348 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.95D-03 DEPred=-7.24D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9804D-01 Trust test= 1.10D+00 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01524 0.02681 0.02681 Eigenvalues --- 0.15140 0.16000 0.16000 0.16120 0.20999 Eigenvalues --- 0.22002 0.30461 0.35683 0.37230 0.37230 Eigenvalues --- 0.37597 0.54058 0.78604 RFO step: Lambda=-3.45557975D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.11437. Iteration 1 RMS(Cart)= 0.01074391 RMS(Int)= 0.00011680 Iteration 2 RMS(Cart)= 0.00014158 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.61D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05266 0.00070 0.00351 -0.00111 0.00239 2.05505 R2 2.04977 0.00028 0.00318 -0.00205 0.00112 2.05089 R3 2.53126 -0.00069 -0.00340 0.00155 -0.00185 2.52941 R4 2.04967 0.00125 0.00316 0.00083 0.00400 2.05367 R5 2.78485 0.00015 -0.01433 0.01427 -0.00007 2.78478 R6 2.08169 0.00619 0.00683 0.01226 0.01908 2.10077 R7 2.30713 -0.00535 -0.00811 -0.00056 -0.00867 2.29846 A1 2.06021 -0.00265 -0.00368 -0.01439 -0.01808 2.04213 A2 2.10924 0.00012 0.00125 -0.00048 0.00076 2.11001 A3 2.11374 0.00252 0.00244 0.01487 0.01731 2.13105 A4 2.13467 -0.00014 0.00415 -0.00362 0.00053 2.13521 A5 2.10784 0.00201 0.00176 0.00841 0.01017 2.11801 A6 2.04067 -0.00187 -0.00592 -0.00478 -0.01070 2.02996 A7 2.03021 -0.00452 -0.00711 -0.01958 -0.02669 2.00352 A8 2.14421 0.00461 0.00524 0.01804 0.02329 2.16750 A9 2.10876 -0.00008 0.00187 0.00153 0.00340 2.11217 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006187 0.000450 NO RMS Force 0.002346 0.000300 NO Maximum Displacement 0.028096 0.001800 NO RMS Displacement 0.010760 0.001200 NO Predicted change in Energy=-2.791142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.118333 -1.123408 -0.134869 2 1 0 -4.586303 -2.071865 -0.134869 3 1 0 -6.202755 -1.166669 -0.134869 4 6 0 -4.452814 0.037921 -0.134869 5 1 0 -4.960435 0.998836 -0.134869 6 6 0 -2.979702 0.077467 -0.134869 7 1 0 -2.486610 -0.918873 -0.134869 8 8 0 -2.323488 1.101553 -0.134869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087486 0.000000 3 H 1.085285 1.852646 0.000000 4 C 1.338507 2.114004 2.124460 0.000000 5 H 2.128110 3.093409 2.496552 1.086755 0.000000 6 C 2.452722 2.683429 3.454844 1.473643 2.184543 7 H 2.639659 2.395433 3.724398 2.186644 3.130083 8 O 3.572339 3.897552 4.493723 2.380198 2.638946 6 7 8 6 C 0.000000 7 H 1.111680 0.000000 8 O 1.216293 2.027000 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205777 1.298119 0.000000 2 1 0 2.113935 0.699893 0.000000 3 1 0 1.326159 2.376707 0.000000 4 6 0 0.000000 0.716998 0.000000 5 1 0 -0.922323 1.291765 0.000000 6 6 0 -0.144358 -0.749558 0.000000 7 1 0 0.814335 -1.312355 0.000000 8 8 0 -1.212578 -1.331171 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 48.1029490 4.6266329 4.2206799 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8359554456 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.53D-03 NBF= 60 20 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 60 20 Initial guess from the checkpoint file: "H:\IMM2\Independent work\EltonPan_independent_optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002169 Ang= -0.25 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=8099466. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -191.918002086 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 6 0.000758378 0.001678156 0.000000000 2 1 -0.000201455 -0.000382437 0.000000000 3 1 0.000202774 -0.000465170 0.000000000 4 6 -0.000989107 -0.000646597 0.000000000 5 1 -0.000273703 0.000165853 0.000000000 6 6 0.001137894 0.001396375 0.000000000 7 1 0.000092420 -0.001304977 0.000000000 8 8 -0.000727202 -0.000441203 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001678156 RMS 0.000677440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001210331 RMS 0.000480804 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.89D-04 DEPred=-2.79D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.08D-02 DXNew= 8.4853D-01 1.5230D-01 Trust test= 1.03D+00 RLast= 5.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01531 0.02681 0.02681 Eigenvalues --- 0.13765 0.16000 0.16032 0.16229 0.21637 Eigenvalues --- 0.23819 0.30687 0.33800 0.37230 0.37264 Eigenvalues --- 0.37599 0.54042 0.78038 RFO step: Lambda=-1.82903462D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.09529. Iteration 1 RMS(Cart)= 0.00362818 RMS(Int)= 0.00000911 Iteration 2 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.83D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05505 0.00024 0.00023 0.00063 0.00086 2.05591 R2 2.05089 -0.00018 0.00011 -0.00054 -0.00044 2.05046 R3 2.52941 -0.00110 -0.00018 -0.00220 -0.00238 2.52703 R4 2.05367 0.00027 0.00038 0.00065 0.00103 2.05470 R5 2.78478 0.00049 -0.00001 0.00168 0.00167 2.78645 R6 2.10077 0.00121 0.00182 0.00267 0.00449 2.10526 R7 2.29846 -0.00076 -0.00083 -0.00078 -0.00160 2.29686 A1 2.04213 -0.00057 -0.00172 -0.00297 -0.00469 2.03744 A2 2.11001 0.00017 0.00007 0.00115 0.00122 2.11123 A3 2.13105 0.00040 0.00165 0.00182 0.00347 2.13452 A4 2.13521 0.00017 0.00005 0.00052 0.00057 2.13578 A5 2.11801 -0.00068 0.00097 -0.00390 -0.00294 2.11508 A6 2.02996 0.00051 -0.00102 0.00339 0.00237 2.03233 A7 2.00352 -0.00041 -0.00254 -0.00163 -0.00417 1.99934 A8 2.16750 -0.00023 0.00222 -0.00231 -0.00009 2.16741 A9 2.11217 0.00063 0.00032 0.00394 0.00426 2.11643 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001210 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.008280 0.001800 NO RMS Displacement 0.003632 0.001200 NO Predicted change in Energy=-1.131142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.116575 -1.121249 -0.134869 2 1 0 -4.583868 -2.069845 -0.134869 3 1 0 -6.200529 -1.170110 -0.134869 4 6 0 -4.453660 0.040117 -0.134869 5 1 0 -4.962626 1.000940 -0.134869 6 6 0 -2.979615 0.077871 -0.134869 7 1 0 -2.490876 -0.923255 -0.134869 8 8 0 -2.322690 1.100493 -0.134869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087940 0.000000 3 H 1.085054 1.850167 0.000000 4 C 1.337247 2.113977 2.125136 0.000000 5 H 2.127765 3.094055 2.499172 1.087302 0.000000 6 C 2.450405 2.680729 3.454235 1.474528 2.187324 7 H 2.633153 2.386479 3.717857 2.186459 3.132422 8 O 3.569584 3.894094 4.493692 2.380215 2.641812 6 7 8 6 C 0.000000 7 H 1.114055 0.000000 8 O 1.215445 2.030724 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206883 1.294213 0.000000 2 1 0 2.113829 0.693328 0.000000 3 1 0 1.335160 2.371658 0.000000 4 6 0 0.000000 0.718312 0.000000 5 1 0 -0.920880 1.296417 0.000000 6 6 0 -0.145825 -0.748987 0.000000 7 1 0 0.816734 -1.309876 0.000000 8 8 0 -1.213899 -1.329094 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 48.0001737 4.6323772 4.2246653 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8596518719 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.51D-03 NBF= 60 20 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 60 20 Initial guess from the checkpoint file: "H:\IMM2\Independent work\EltonPan_independent_optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000882 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=8099466. 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. SCF Done: E(RB3LYP) = -191.918014163 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 6 0.000046271 -0.000107036 0.000000000 2 1 -0.000059695 -0.000038036 0.000000000 3 1 -0.000021370 -0.000106652 0.000000000 4 6 -0.000257848 0.000480527 0.000000000 5 1 0.000013435 -0.000134433 0.000000000 6 6 0.000226783 -0.000178405 0.000000000 7 1 -0.000033247 0.000050423 0.000000000 8 8 0.000085671 0.000033612 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480527 RMS 0.000135625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276459 RMS 0.000109693 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.21D-05 DEPred=-1.13D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2713D-02 Trust test= 1.07D+00 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01530 0.02681 0.02681 Eigenvalues --- 0.12193 0.16012 0.16113 0.16151 0.21088 Eigenvalues --- 0.23515 0.29022 0.35776 0.37230 0.37425 Eigenvalues --- 0.37684 0.57150 0.78289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.61653762D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07239 -0.07239 Iteration 1 RMS(Cart)= 0.00108854 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.54D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05591 0.00000 0.00006 0.00001 0.00007 2.05598 R2 2.05046 0.00003 -0.00003 0.00010 0.00007 2.05053 R3 2.52703 0.00024 -0.00017 0.00051 0.00034 2.52737 R4 2.05470 -0.00013 0.00007 -0.00037 -0.00029 2.05441 R5 2.78645 0.00028 0.00012 0.00091 0.00103 2.78748 R6 2.10526 -0.00006 0.00032 -0.00024 0.00008 2.10534 R7 2.29686 0.00007 -0.00012 0.00009 -0.00002 2.29684 A1 2.03744 -0.00012 -0.00034 -0.00071 -0.00105 2.03638 A2 2.11123 0.00002 0.00009 0.00013 0.00022 2.11145 A3 2.13452 0.00010 0.00025 0.00058 0.00083 2.13535 A4 2.13578 0.00007 0.00004 0.00025 0.00029 2.13606 A5 2.11508 -0.00024 -0.00021 -0.00108 -0.00129 2.11379 A6 2.03233 0.00017 0.00017 0.00083 0.00100 2.03333 A7 1.99934 -0.00005 -0.00030 -0.00022 -0.00052 1.99883 A8 2.16741 0.00009 -0.00001 0.00048 0.00047 2.16789 A9 2.11643 -0.00004 0.00031 -0.00026 0.00005 2.11647 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.002507 0.001800 NO RMS Displacement 0.001089 0.001200 YES Predicted change in Energy=-5.930603D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.116364 -1.120924 -0.134869 2 1 0 -4.583193 -2.069303 -0.134869 3 1 0 -6.200280 -1.171437 -0.134869 4 6 0 -4.454162 0.041057 -0.134869 5 1 0 -4.963444 1.001538 -0.134869 6 6 0 -2.979550 0.077944 -0.134869 7 1 0 -2.491909 -0.923766 -0.134869 8 8 0 -2.321536 1.099852 -0.134869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087977 0.000000 3 H 1.085093 1.849631 0.000000 4 C 1.337427 2.114301 2.125811 0.000000 5 H 2.127964 3.094294 2.500317 1.087148 0.000000 6 C 2.450155 2.679989 3.454571 1.475073 2.188346 7 H 2.631850 2.384475 3.716632 2.186623 3.132935 8 O 3.569721 3.893409 4.494820 2.380995 2.643736 6 7 8 6 C 0.000000 7 H 1.114099 0.000000 8 O 1.215433 2.030778 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208091 1.292891 0.000000 2 1 0 2.114108 0.690539 0.000000 3 1 0 1.339226 2.370031 0.000000 4 6 0 0.000000 0.719108 0.000000 5 1 0 -0.919865 1.298539 0.000000 6 6 0 -0.146657 -0.748656 0.000000 7 1 0 0.815936 -1.309578 0.000000 8 8 0 -1.214752 -1.328699 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 47.9656569 4.6317329 4.2238619 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8483903671 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.52D-03 NBF= 60 20 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 60 20 Initial guess from the checkpoint file: "H:\IMM2\Independent work\EltonPan_independent_optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000422 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=8099466. 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. SCF Done: E(RB3LYP) = -191.918014847 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 6 0.000045411 -0.000020952 0.000000000 2 1 -0.000004541 0.000012958 0.000000000 3 1 -0.000009205 -0.000008398 0.000000000 4 6 -0.000007953 0.000108134 0.000000000 5 1 0.000001411 -0.000047306 0.000000000 6 6 -0.000001169 -0.000119020 0.000000000 7 1 -0.000040204 0.000077991 0.000000000 8 8 0.000016249 -0.000003407 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119020 RMS 0.000040302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090928 RMS 0.000032319 Search for a local minimum. Step number 5 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.84D-07 DEPred=-5.93D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.52D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01530 0.02681 0.02681 Eigenvalues --- 0.10805 0.15792 0.16065 0.16243 0.18728 Eigenvalues --- 0.23159 0.31950 0.35689 0.37146 0.37320 Eigenvalues --- 0.37800 0.58278 0.78937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.47407248D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21455 -0.22253 0.00799 Iteration 1 RMS(Cart)= 0.00050123 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.05D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05598 -0.00001 0.00001 -0.00004 -0.00003 2.05594 R2 2.05053 0.00001 0.00002 0.00001 0.00003 2.05056 R3 2.52737 0.00000 0.00009 -0.00009 0.00000 2.52737 R4 2.05441 -0.00004 -0.00007 -0.00008 -0.00015 2.05426 R5 2.78748 -0.00003 0.00021 -0.00022 -0.00002 2.78747 R6 2.10534 -0.00009 -0.00002 -0.00022 -0.00024 2.10510 R7 2.29684 0.00001 0.00001 -0.00001 0.00000 2.29684 A1 2.03638 0.00000 -0.00019 0.00004 -0.00015 2.03624 A2 2.11145 -0.00001 0.00004 -0.00008 -0.00005 2.11141 A3 2.13535 0.00001 0.00015 0.00004 0.00019 2.13554 A4 2.13606 0.00002 0.00006 0.00005 0.00011 2.13617 A5 2.11379 -0.00009 -0.00025 -0.00034 -0.00060 2.11319 A6 2.03333 0.00007 0.00020 0.00029 0.00049 2.03382 A7 1.99883 -0.00001 -0.00008 -0.00008 -0.00016 1.99866 A8 2.16789 0.00002 0.00010 0.00007 0.00017 2.16806 A9 2.11647 -0.00001 -0.00002 0.00001 -0.00001 2.11646 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001251 0.001800 YES RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-6.357709D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0851 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3374 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0871 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4751 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1141 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.2154 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.6762 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9773 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.3466 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.3874 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.1113 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 116.5012 -DE/DX = 0.0001 ! ! A7 A(4,6,7) 114.5242 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.2107 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.265 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.116364 -1.120924 -0.134869 2 1 0 -4.583193 -2.069303 -0.134869 3 1 0 -6.200280 -1.171437 -0.134869 4 6 0 -4.454162 0.041057 -0.134869 5 1 0 -4.963444 1.001538 -0.134869 6 6 0 -2.979550 0.077944 -0.134869 7 1 0 -2.491909 -0.923766 -0.134869 8 8 0 -2.321536 1.099852 -0.134869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087977 0.000000 3 H 1.085093 1.849631 0.000000 4 C 1.337427 2.114301 2.125811 0.000000 5 H 2.127964 3.094294 2.500317 1.087148 0.000000 6 C 2.450155 2.679989 3.454571 1.475073 2.188346 7 H 2.631850 2.384475 3.716632 2.186623 3.132935 8 O 3.569721 3.893409 4.494820 2.380995 2.643736 6 7 8 6 C 0.000000 7 H 1.114099 0.000000 8 O 1.215433 2.030778 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208091 1.292891 0.000000 2 1 0 2.114108 0.690539 0.000000 3 1 0 1.339226 2.370031 0.000000 4 6 0 0.000000 0.719108 0.000000 5 1 0 -0.919865 1.298539 0.000000 6 6 0 -0.146657 -0.748656 0.000000 7 1 0 0.815936 -1.309578 0.000000 8 8 0 -1.214752 -1.328699 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 47.9656569 4.6317329 4.2238619 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14834 -10.27817 -10.22156 -10.21128 -1.04259 Alpha occ. eigenvalues -- -0.80389 -0.64914 -0.57415 -0.47753 -0.47531 Alpha occ. eigenvalues -- -0.41889 -0.39790 -0.39431 -0.29382 -0.25707 Alpha virt. eigenvalues -- -0.06566 0.05645 0.10612 0.11114 0.15245 Alpha virt. eigenvalues -- 0.18600 0.26269 0.30977 0.35221 0.50361 Alpha virt. eigenvalues -- 0.50777 0.55289 0.58207 0.61382 0.63299 Alpha virt. eigenvalues -- 0.66012 0.67768 0.79320 0.80356 0.84212 Alpha virt. eigenvalues -- 0.84739 0.89465 0.93686 0.98234 1.04924 Alpha virt. eigenvalues -- 1.07402 1.14324 1.26723 1.29409 1.35221 Alpha virt. eigenvalues -- 1.45146 1.47389 1.54705 1.72028 1.75989 Alpha virt. eigenvalues -- 1.78762 1.84144 1.92655 1.93978 1.98582 Alpha virt. eigenvalues -- 1.99447 2.08546 2.13914 2.17344 2.25583 Alpha virt. eigenvalues -- 2.36399 2.43147 2.45281 2.54717 2.54894 Alpha virt. eigenvalues -- 2.58224 2.68825 2.69978 2.74236 2.91609 Alpha virt. eigenvalues -- 2.94904 3.02820 3.23275 3.35984 3.47341 Alpha virt. eigenvalues -- 3.67289 3.88883 4.11928 4.28380 4.55177 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14834 -10.27817 -10.22156 -10.21128 -1.04259 1 1 C 1S 0.00003 -0.00006 0.99187 -0.04154 -0.00369 2 2S 0.00012 -0.00026 0.04906 -0.00256 0.00964 3 2PX -0.00004 0.00002 0.00004 0.00032 -0.00437 4 2PY -0.00009 0.00015 -0.00003 0.00018 -0.00534 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00005 -0.00005 -0.01269 0.00592 0.00938 7 3PX 0.00009 -0.00021 0.00097 -0.00165 -0.00311 8 3PY 0.00062 -0.00077 0.00061 -0.00177 0.01349 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00004 0.00008 -0.00909 -0.00006 -0.00015 11 4YY 0.00000 0.00001 -0.00917 0.00006 0.00029 12 4ZZ 0.00007 -0.00015 -0.00974 0.00028 0.00024 13 4XY -0.00001 0.00003 0.00011 -0.00004 0.00043 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00009 -0.00013 -0.00039 -0.00009 0.00328 17 2S 0.00002 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-0.00053 -0.00962 -0.00236 38 4XY -0.00007 -0.00003 0.00000 0.00006 0.00329 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00006 0.00001 -0.00006 -0.00045 0.00764 42 2S -0.00035 0.00046 0.00007 0.00145 -0.00097 43 3PX -0.00004 0.00009 0.00009 -0.00020 0.00082 44 3PY -0.00001 -0.00004 -0.00005 0.00014 -0.00095 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00001 0.99284 -0.00011 -0.00242 -0.11895 47 2S 0.00051 0.04871 -0.00021 -0.00038 0.23176 48 2PX 0.00001 -0.00073 -0.00002 -0.00002 -0.16378 49 2PY 0.00004 -0.00036 -0.00001 -0.00026 -0.08084 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00341 -0.00862 0.00002 0.00519 0.06604 52 3PX 0.00314 -0.00305 0.00065 0.00025 0.03609 53 3PY 0.00102 -0.00238 0.00031 0.00218 0.00563 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00070 -0.00853 -0.00004 -0.00018 0.01164 56 4YY -0.00024 -0.00907 0.00004 -0.00053 -0.01099 57 4ZZ -0.00002 -0.00969 -0.00007 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4XY 0.00029 -0.00029 0.00003 -0.00002 0.01097 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.80389 -0.64914 -0.57415 -0.47753 -0.47531 1 1 C 1S -0.14493 -0.13394 0.04489 -0.00874 -0.00668 2 2S 0.28145 0.26963 -0.09130 0.01729 0.01647 3 2PX -0.09137 0.04696 -0.16564 0.26557 0.18144 4 2PY -0.05338 0.06460 0.03519 -0.13236 0.31115 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.20668 0.24669 -0.09505 0.04662 0.00030 7 3PX -0.00804 0.01759 -0.05032 0.08650 0.07014 8 3PY -0.01030 0.02446 0.01948 -0.05236 0.11899 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00263 -0.00572 0.00777 -0.00026 -0.00739 11 4YY -0.00513 -0.00372 -0.00466 0.00366 0.01134 12 4ZZ -0.01511 -0.01219 0.00409 -0.00092 -0.00008 13 4XY 0.00728 -0.00471 0.00500 -0.00739 -0.00646 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.07754 0.10826 -0.12114 0.17749 -0.00135 17 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0.00000 0.00000 -0.00006 77 4ZZ -0.00338 0.00000 0.00000 0.00000 0.00004 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4YY 0.00117 77 4ZZ 0.00003 0.00026 78 4XY 0.00000 0.00000 0.00144 79 4XZ 0.00000 0.00000 0.00000 0.00166 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00051 Gross orbital populations: 1 1 1 C 1S 1.99182 2 2S 0.71761 3 2PX 0.76989 4 2PY 0.74931 5 2PZ 0.51293 6 3S 0.58194 7 3PX 0.22505 8 3PY 0.27484 9 3PZ 0.41335 10 4XX -0.00191 11 4YY -0.00306 12 4ZZ -0.02548 13 4XY 0.01030 14 4XZ 0.00399 15 4YZ 0.00107 16 2 H 1S 0.53084 17 2S 0.33728 18 3PX 0.00643 19 3PY 0.00386 20 3PZ 0.00246 21 3 H 1S 0.53165 22 2S 0.33012 23 3PX 0.00213 24 3PY 0.00820 25 3PZ 0.00242 26 4 C 1S 1.99189 27 2S 0.71610 28 2PX 0.77378 29 2PY 0.73583 30 2PZ 0.55604 31 3S 0.53892 32 3PX 0.15660 33 3PY 0.19472 34 3PZ 0.41114 35 4XX 0.00026 36 4YY 0.00026 37 4ZZ -0.02411 38 4XY 0.01134 39 4XZ 0.00433 40 4YZ 0.00212 41 5 H 1S 0.53201 42 2S 0.34074 43 3PX 0.00665 44 3PY 0.00367 45 3PZ 0.00246 46 6 C 1S 1.99200 47 2S 0.73697 48 2PX 0.74587 49 2PY 0.74393 50 2PZ 0.46938 51 3S 0.43462 52 3PX 0.12162 53 3PY 0.14610 54 3PZ 0.29480 55 4XX 0.01245 56 4YY 0.00455 57 4ZZ -0.02699 58 4XY 0.02799 59 4XZ 0.01024 60 4YZ 0.00677 61 7 H 1S 0.53911 62 2S 0.38778 63 3PX 0.00654 64 3PY 0.00336 65 3PZ 0.00138 66 8 O 1S 1.99261 67 2S 0.91396 68 2PX 0.98081 69 2PY 1.10168 70 2PZ 0.77593 71 3S 1.02511 72 3PX 0.47415 73 3PY 0.62984 74 3PZ 0.51832 75 4XX -0.00308 76 4YY -0.01119 77 4ZZ -0.00731 78 4XY 0.00807 79 4XZ 0.00833 80 4YZ 0.00256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.973238 0.384046 0.372729 0.533565 -0.042501 -0.013555 2 H 0.384046 0.574036 -0.040397 -0.042308 0.005206 -0.009367 3 H 0.372729 -0.040397 0.563130 -0.017298 -0.006159 0.002810 4 C 0.533565 -0.042308 -0.017298 5.061074 0.367892 0.353537 5 H -0.042501 0.005206 -0.006159 0.367892 0.586221 -0.032082 6 C -0.013555 -0.009367 0.002810 0.353537 -0.032082 4.524593 7 H 0.009736 0.009549 -0.000225 -0.124202 0.005657 0.356001 8 O 0.004372 0.000092 -0.000080 -0.063029 0.001299 0.538359 7 8 1 C 0.009736 0.004372 2 H 0.009549 0.000092 3 H -0.000225 -0.000080 4 C -0.124202 -0.063029 5 H 0.005657 0.001299 6 C 0.356001 0.538359 7 H 0.734080 -0.052431 8 O -0.052431 7.981194 Mulliken charges: 1 1 C -0.221631 2 H 0.119143 3 H 0.125491 4 C -0.069232 5 H 0.114467 6 C 0.279704 7 H 0.061835 8 O -0.409777 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023002 4 C 0.045235 6 C 0.341540 8 O -0.409777 Electronic spatial extent (au): = 298.4652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3749 Y= 2.0700 Z= 0.0000 Tot= 3.1504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0790 YY= -23.6887 ZZ= -24.2770 XY= -2.4944 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0641 YY= 0.3262 ZZ= -0.2621 XY= -2.4944 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2850 YYY= 4.8766 ZZZ= 0.0000 XYY= 4.5518 XXY= 4.2192 XXZ= 0.0000 XZZ= -2.7089 YZZ= -3.3519 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -145.8126 YYYY= -195.8706 ZZZZ= -22.5421 XXXY= -59.2293 XXXZ= 0.0000 YYYX= -56.8116 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.2806 XXZZ= -29.3566 YYZZ= -39.1088 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -19.3249 N-N= 1.028483903671D+02 E-N=-6.530947086820D+02 KE= 1.901396874944D+02 Symmetry A' KE= 1.843503387982D+02 Symmetry A" KE= 5.789348696159D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148342 29.028789 2 O -10.278173 15.883693 3 O -10.221555 15.879573 4 O -10.211283 15.879991 5 O -1.042594 2.678199 6 O -0.803889 1.596429 7 O -0.649142 1.632420 8 O -0.574154 1.248815 9 O -0.477529 1.264055 10 O -0.475313 1.602689 11 O -0.418892 2.041119 12 O -0.397902 1.579494 13 O -0.394315 1.228132 14 O -0.293824 1.315180 15 O -0.257074 2.211263 16 V -0.065656 1.635620 17 V 0.056451 1.636684 18 V 0.106120 1.034518 19 V 0.111136 0.940206 20 V 0.152450 1.204224 21 V 0.185997 1.172012 22 V 0.262692 1.443917 23 V 0.309774 1.679675 24 V 0.352205 1.597791 25 V 0.503605 1.991473 26 V 0.507768 1.976301 27 V 0.552887 1.704086 28 V 0.582072 2.049722 29 V 0.613819 1.816826 30 V 0.632988 2.203051 31 V 0.660122 2.378396 32 V 0.677681 3.198845 33 V 0.793205 2.426968 34 V 0.803562 2.549017 35 V 0.842120 2.635783 36 V 0.847387 2.500582 37 V 0.894649 2.598860 38 V 0.936863 2.247540 39 V 0.982338 3.495702 40 V 1.049244 2.887056 41 V 1.074023 2.117908 42 V 1.143240 2.606823 43 V 1.267226 2.404751 44 V 1.294090 2.434286 45 V 1.352205 2.468067 46 V 1.451464 2.541852 47 V 1.473889 2.591580 48 V 1.547050 2.744136 49 V 1.720281 2.884624 50 V 1.759894 3.172830 51 V 1.787623 2.817263 52 V 1.841441 3.117430 53 V 1.926549 3.109721 54 V 1.939785 3.162388 55 V 1.985820 3.058294 56 V 1.994470 3.428970 57 V 2.085462 3.289114 58 V 2.139145 3.272564 59 V 2.173442 3.211006 60 V 2.255826 3.580237 61 V 2.363988 3.318777 62 V 2.431466 3.402972 63 V 2.452810 3.715195 64 V 2.547166 3.670345 65 V 2.548944 4.167823 66 V 2.582237 3.673177 67 V 2.688250 4.091082 68 V 2.699783 3.835820 69 V 2.742360 4.004831 70 V 2.916093 4.798142 71 V 2.949037 4.452108 72 V 3.028205 4.762328 73 V 3.232751 4.881265 74 V 3.359837 5.258173 75 V 3.473409 5.231861 76 V 3.672886 5.604638 77 V 3.888828 10.257041 78 V 4.119285 10.081214 79 V 4.283799 10.069448 80 V 4.551768 9.746046 Total kinetic energy from orbitals= 1.901396874944D+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: Title Card Required Storage needed: 19604 in NPA, 25919 in NBO ( 805305984 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99917 -10.08327 2 C 1 S Val( 2S) 1.07073 -0.25185 3 C 1 S Ryd( 3S) 0.00068 1.13758 4 C 1 S Ryd( 4S) 0.00002 3.92402 5 C 1 px Val( 2p) 1.14800 -0.06831 6 C 1 px Ryd( 3p) 0.00262 0.58226 7 C 1 py Val( 2p) 1.21080 -0.07337 8 C 1 py Ryd( 3p) 0.00366 0.86079 9 C 1 pz Val( 2p) 0.91903 -0.13720 10 C 1 pz Ryd( 3p) 0.00105 0.55188 11 C 1 dxy Ryd( 3d) 0.00067 2.52603 12 C 1 dxz Ryd( 3d) 0.00052 1.92228 13 C 1 dyz Ryd( 3d) 0.00015 1.85217 14 C 1 dx2y2 Ryd( 3d) 0.00065 2.56105 15 C 1 dz2 Ryd( 3d) 0.00043 2.25959 16 H 2 S Val( 1S) 0.77742 0.05762 17 H 2 S Ryd( 2S) 0.00128 0.60144 18 H 2 px Ryd( 2p) 0.00032 2.80412 19 H 2 py Ryd( 2p) 0.00016 2.54327 20 H 2 pz Ryd( 2p) 0.00011 2.18084 21 H 3 S Val( 1S) 0.76578 0.06858 22 H 3 S Ryd( 2S) 0.00059 0.57825 23 H 3 px Ryd( 2p) 0.00006 2.36788 24 H 3 py Ryd( 2p) 0.00043 2.98920 25 H 3 pz Ryd( 2p) 0.00010 2.18357 26 C 4 S Cor( 1S) 1.99907 -10.07148 27 C 4 S Val( 2S) 1.02678 -0.22791 28 C 4 S Ryd( 3S) 0.00186 0.93922 29 C 4 S Ryd( 4S) 0.00005 4.18143 30 C 4 px Val( 2p) 1.18571 -0.07456 31 C 4 px Ryd( 3p) 0.00557 0.91853 32 C 4 py Val( 2p) 1.10586 -0.07629 33 C 4 py Ryd( 3p) 0.00461 0.79363 34 C 4 pz Val( 2p) 0.99961 -0.12645 35 C 4 pz Ryd( 3p) 0.00078 0.59571 36 C 4 dxy Ryd( 3d) 0.00062 2.54949 37 C 4 dxz Ryd( 3d) 0.00064 1.92029 38 C 4 dyz Ryd( 3d) 0.00015 1.87722 39 C 4 dx2y2 Ryd( 3d) 0.00076 2.47135 40 C 4 dz2 Ryd( 3d) 0.00039 2.29294 41 H 5 S Val( 1S) 0.75006 0.08429 42 H 5 S Ryd( 2S) 0.00144 0.57737 43 H 5 px Ryd( 2p) 0.00032 2.85834 44 H 5 py Ryd( 2p) 0.00015 2.63269 45 H 5 pz Ryd( 2p) 0.00009 2.21232 46 C 6 S Cor( 1S) 1.99945 -10.15787 47 C 6 S Val( 2S) 0.94278 -0.21632 48 C 6 S Ryd( 3S) 0.00680 1.12074 49 C 6 S Ryd( 4S) 0.00012 3.70790 50 C 6 px Val( 2p) 0.93094 -0.02562 51 C 6 px Ryd( 3p) 0.01247 0.87110 52 C 6 py Val( 2p) 0.98235 -0.03833 53 C 6 py Ryd( 3p) 0.00531 0.63600 54 C 6 pz Val( 2p) 0.74965 -0.12522 55 C 6 pz Ryd( 3p) 0.00074 0.54850 56 C 6 dxy Ryd( 3d) 0.00169 2.60668 57 C 6 dxz Ryd( 3d) 0.00096 2.16259 58 C 6 dyz Ryd( 3d) 0.00059 1.94458 59 C 6 dx2y2 Ryd( 3d) 0.00233 2.60553 60 C 6 dz2 Ryd( 3d) 0.00030 2.34921 61 H 7 S Val( 1S) 0.85542 0.01698 62 H 7 S Ryd( 2S) 0.00327 0.62608 63 H 7 px Ryd( 2p) 0.00035 2.89396 64 H 7 py Ryd( 2p) 0.00023 2.57027 65 H 7 pz Ryd( 2p) 0.00004 2.19626 66 O 8 S Cor( 1S) 1.99982 -18.89000 67 O 8 S Val( 2S) 1.70534 -0.89420 68 O 8 S Ryd( 3S) 0.00096 1.69571 69 O 8 S Ryd( 4S) 0.00004 3.50840 70 O 8 px Val( 2p) 1.65141 -0.29365 71 O 8 px Ryd( 3p) 0.00111 1.15549 72 O 8 py Val( 2p) 1.81792 -0.26959 73 O 8 py Ryd( 3p) 0.00270 1.14427 74 O 8 pz Val( 2p) 1.32094 -0.24325 75 O 8 pz Ryd( 3p) 0.00048 0.98222 76 O 8 dxy Ryd( 3d) 0.00452 2.25258 77 O 8 dxz Ryd( 3d) 0.00335 1.83839 78 O 8 dyz Ryd( 3d) 0.00102 1.80652 79 O 8 dx2y2 Ryd( 3d) 0.00430 2.09408 80 O 8 dz2 Ryd( 3d) 0.00136 2.00675 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.35817 1.99917 4.34856 0.01044 6.35817 H 2 0.22071 0.00000 0.77742 0.00187 0.77929 H 3 0.23304 0.00000 0.76578 0.00118 0.76696 C 4 -0.33245 1.99907 4.31796 0.01542 6.33245 H 5 0.24794 0.00000 0.75006 0.00200 0.75206 C 6 0.36351 1.99945 3.60572 0.03131 5.63649 H 7 0.14068 0.00000 0.85542 0.00390 0.85932 O 8 -0.51527 1.99982 6.49561 0.01984 8.51527 ======================================================================= * Total * 0.00000 7.99751 21.91653 0.08596 30.00000 Natural Population -------------------------------------------------------- Core 7.99751 ( 99.9689% of 8) Valence 21.91653 ( 99.6206% of 22) Natural Minimal Basis 29.91404 ( 99.7135% of 30) Natural Rydberg Basis 0.08596 ( 0.2865% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 3.28)3p( 0.01) H 2 1S( 0.78) H 3 1S( 0.77) C 4 [core]2S( 1.03)2p( 3.29)3p( 0.01) H 5 1S( 0.75) C 6 [core]2S( 0.94)2p( 2.66)3S( 0.01)3p( 0.02)3d( 0.01) H 7 1S( 0.86) O 8 [core]2S( 1.71)2p( 4.79)3d( 0.01) 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 28.30885 1.69115 4 9 0 2 3 3 0.90 2(2) 1.90 28.73716 1.26284 4 8 0 3 2 2 0.90 3(3) 1.90 28.73716 1.26284 4 8 0 3 2 2 0.90 4(1) 1.80 29.65457 0.34543 4 9 0 2 0 1 0.10 5(2) 1.80 29.65457 0.34543 4 9 0 2 0 1 0.10 6(1) 1.70 29.65457 0.34543 4 9 0 2 0 1 0.10 7(2) 1.70 29.65457 0.34543 4 9 0 2 0 1 0.10 8(1) 1.60 29.65457 0.34543 4 9 0 2 0 1 0.10 9(2) 1.60 29.65457 0.34543 4 9 0 2 0 1 0.10 10(1) 1.50 29.65457 0.34543 4 9 0 2 0 1 0.10 11(2) 1.50 29.65457 0.34543 4 9 0 2 0 1 0.10 12(1) 1.70 29.65457 0.34543 4 9 0 2 0 1 0.10 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99752 ( 99.969% of 8) Valence Lewis 21.65705 ( 98.441% of 22) ================== ============================ Total Lewis 29.65457 ( 98.849% of 30) ----------------------------------------------------- Valence non-Lewis 0.29867 ( 0.996% of 30) Rydberg non-Lewis 0.04675 ( 0.156% of 30) ================== ============================ Total non-Lewis 0.34543 ( 1.151% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98611) BD ( 1) C 1 - H 2 ( 61.19%) 0.7822* C 1 s( 30.07%)p 2.32( 69.88%)d 0.00( 0.05%) -0.0002 0.5483 0.0100 0.0006 0.6985 0.0139 -0.4587 0.0179 0.0000 0.0000 -0.0169 0.0000 0.0000 0.0055 -0.0117 ( 38.81%) 0.6230* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0030 -0.0191 0.0123 0.0000 2. (1.98737) BD ( 1) C 1 - H 3 ( 61.66%) 0.7852* C 1 s( 30.86%)p 2.24( 69.10%)d 0.00( 0.04%) -0.0002 0.5555 0.0060 -0.0006 0.1051 0.0148 0.8244 -0.0044 0.0000 0.0000 0.0030 0.0000 0.0000 -0.0171 -0.0112 ( 38.34%) 0.6192* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0027 -0.0229 0.0000 3. (1.99176) BD ( 1) C 1 - C 4 ( 49.27%) 0.7019* C 1 s( 39.08%)p 1.56( 60.88%)d 0.00( 0.04%) 0.0001 0.6248 -0.0187 0.0001 -0.7061 -0.0335 -0.3302 -0.0055 0.0000 0.0000 0.0145 0.0000 0.0000 0.0104 -0.0106 ( 50.73%) 0.7122* C 4 s( 38.08%)p 1.63( 61.89%)d 0.00( 0.04%) -0.0001 0.6165 -0.0255 0.0004 0.7068 0.0194 0.3435 0.0302 0.0000 0.0000 0.0114 0.0000 0.0000 0.0117 -0.0094 4. (1.89537) BD ( 2) C 1 - C 4 ( 47.86%) 0.6918* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0298 0.0000 -0.0238 -0.0130 0.0000 0.0000 ( 52.14%) 0.7221* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0255 0.0000 0.0247 0.0024 0.0000 0.0000 5. (1.97904) BD ( 1) C 4 - H 5 ( 62.63%) 0.7914* C 4 s( 30.47%)p 2.28( 69.49%)d 0.00( 0.04%) 0.0004 -0.5518 -0.0163 0.0018 0.7004 -0.0109 -0.4519 0.0070 0.0000 0.0000 0.0143 0.0000 0.0000 -0.0072 0.0109 ( 37.37%) 0.6113* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0033 -0.0193 0.0122 0.0000 6. (1.98759) BD ( 1) C 4 - C 6 ( 52.08%) 0.7217* C 4 s( 31.49%)p 2.17( 68.46%)d 0.00( 0.05%) 0.0000 -0.5611 -0.0016 -0.0006 0.0888 0.0176 0.8224 0.0067 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0180 0.0117 ( 47.92%) 0.6922* C 6 s( 36.91%)p 1.71( 63.03%)d 0.00( 0.06%) -0.0002 -0.6075 -0.0036 -0.0008 -0.0394 0.0036 -0.7929 -0.0056 0.0000 0.0000 -0.0031 0.0000 0.0000 0.0220 0.0079 7. (1.98829) BD ( 1) C 6 - H 7 ( 58.92%) 0.7676* C 6 s( 31.71%)p 2.15( 68.23%)d 0.00( 0.06%) -0.0003 0.5622 0.0321 0.0016 0.6823 -0.0289 -0.4646 -0.0080 0.0000 0.0000 -0.0190 0.0000 0.0000 0.0126 -0.0092 ( 41.08%) 0.6409* H 7 s( 99.95%)p 0.00( 0.05%) 0.9996 0.0125 -0.0193 0.0132 0.0000 8. (1.99772) BD ( 1) C 6 - O 8 ( 34.21%) 0.5849* C 6 s( 31.48%)p 2.17( 68.41%)d 0.00( 0.12%) 0.0000 -0.5575 0.0629 0.0052 0.7251 0.0594 0.3905 0.0478 0.0000 0.0000 -0.0265 0.0000 0.0000 -0.0178 0.0129 ( 65.79%) 0.8111* O 8 s( 41.56%)p 1.40( 58.06%)d 0.01( 0.38%) 0.0000 -0.6443 0.0196 0.0002 -0.6728 0.0119 -0.3576 0.0034 0.0000 0.0000 -0.0467 0.0000 0.0000 -0.0290 0.0278 9. (1.97341) BD ( 2) C 6 - O 8 ( 34.64%) 0.5886* C 6 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0329 0.0000 -0.0356 -0.0152 0.0000 0.0000 ( 65.36%) 0.8084* O 8 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0113 0.0000 0.0502 0.0280 0.0000 0.0000 10. (1.99918) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99907) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99945) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99982) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.98376) LP ( 1) O 8 s( 58.42%)p 0.71( 41.53%)d 0.00( 0.05%) -0.0004 0.7643 0.0107 0.0001 -0.5632 -0.0003 -0.3132 -0.0003 0.0000 0.0000 -0.0154 0.0000 0.0000 -0.0091 0.0129 15. (1.88664) LP ( 2) O 8 s( 0.01%)p99.99( 99.77%)d16.49( 0.22%) 0.0000 0.0094 0.0066 0.0007 -0.4756 -0.0049 0.8783 0.0110 0.0000 0.0000 0.0246 0.0000 0.0000 -0.0397 -0.0004 16. (0.00387) RY*( 1) C 1 s( 1.08%)p85.89( 92.49%)d 5.98( 6.44%) 0.0000 -0.0045 0.1013 0.0220 -0.0104 -0.2597 0.0178 0.9257 0.0000 0.0000 -0.1655 0.0000 0.0000 0.1923 0.0013 17. (0.00099) RY*( 2) C 1 s( 13.86%)p 6.18( 85.71%)d 0.03( 0.43%) 0.0000 0.0040 0.3701 -0.0406 -0.0437 0.9008 -0.0157 0.2084 0.0000 0.0000 -0.0443 0.0000 0.0000 -0.0156 -0.0455 18. (0.00015) RY*( 3) C 1 s( 0.00%)p 1.00( 95.25%)d 0.05( 4.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0245 0.9756 0.0000 -0.0849 -0.2008 0.0000 0.0000 19. (0.00001) RY*( 4) C 1 s( 99.80%)p 0.00( 0.19%)d 0.00( 0.00%) 20. (0.00001) RY*( 5) C 1 s( 85.05%)p 0.18( 14.95%)d 0.00( 0.00%) 21. (0.00001) RY*( 6) C 1 s( 0.13%)p23.18( 2.96%)d99.99( 96.91%) 22. (0.00001) RY*( 7) C 1 s( 0.02%)p99.99( 3.64%)d99.99( 96.33%) 23. (0.00001) RY*( 8) C 1 s( 0.05%)p 3.72( 0.20%)d99.99( 99.75%) 24. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 25. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 4.02%)d23.87( 95.98%) 26. (0.00129) RY*( 1) H 2 s( 99.81%)p 0.00( 0.19%) -0.0035 0.9991 -0.0399 -0.0162 0.0000 27. (0.00011) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00006) RY*( 3) H 2 s( 0.15%)p99.99( 99.85%) 29. (0.00001) RY*( 4) H 2 s( 0.09%)p99.99( 99.91%) 30. (0.00060) RY*( 1) H 3 s( 98.23%)p 0.02( 1.77%) -0.0014 0.9911 -0.1330 0.0005 0.0000 31. (0.00010) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 32. (0.00005) RY*( 3) H 3 s( 1.77%)p55.60( 98.23%) 33. (0.00002) RY*( 4) H 3 s( 0.05%)p99.99( 99.95%) 34. (0.00514) RY*( 1) C 4 s( 3.62%)p26.11( 94.45%)d 0.53( 1.93%) 0.0000 0.0106 0.1895 0.0124 0.0162 -0.9517 0.0297 -0.1937 0.0000 0.0000 0.1248 0.0000 0.0000 -0.0586 -0.0178 35. (0.00379) RY*( 2) C 4 s( 1.10%)p84.27( 92.62%)d 5.71( 6.28%) 0.0000 0.0094 0.1043 -0.0051 0.0290 0.1814 0.0026 -0.9447 0.0000 0.0000 -0.1530 0.0000 0.0000 0.1983 0.0034 36. (0.00079) RY*( 3) C 4 s( 84.64%)p 0.04( 3.70%)d 0.14( 11.65%) 0.0000 0.0023 0.9194 0.0344 0.0286 0.1252 -0.0004 0.1433 0.0000 0.0000 -0.3032 0.0000 0.0000 -0.1519 -0.0395 37. (0.00044) RY*( 4) C 4 s( 0.00%)p 1.00( 48.36%)d 1.07( 51.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0294 0.6948 0.0000 -0.4147 -0.5869 0.0000 0.0000 38. (0.00006) RY*( 5) C 4 s( 76.71%)p 0.01( 0.85%)d 0.29( 22.43%) 39. (0.00004) RY*( 6) C 4 s( 3.45%)p 1.06( 3.64%)d26.94( 92.91%) 40. (0.00001) RY*( 7) C 4 s( 17.05%)p 0.01( 0.15%)d 4.86( 82.80%) 41. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 41.62%)d 1.40( 58.38%) 42. (0.00000) RY*( 9) C 4 s( 13.39%)p 0.35( 4.73%)d 6.11( 81.87%) 43. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 10.08%)d 8.92( 89.92%) 44. (0.00144) RY*( 1) H 5 s( 99.99%)p 0.00( 0.01%) -0.0035 0.9999 0.0111 -0.0018 0.0000 45. (0.00009) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 46. (0.00007) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 47. (0.00001) RY*( 4) H 5 s( 0.06%)p99.99( 99.94%) 48. (0.01274) RY*( 1) C 6 s( 12.63%)p 6.80( 85.89%)d 0.12( 1.48%) 0.0000 0.0589 0.3441 -0.0665 -0.0524 0.8016 -0.0455 0.4598 0.0000 0.0000 0.1108 0.0000 0.0000 -0.0473 -0.0178 49. (0.00371) RY*( 2) C 6 s( 29.71%)p 0.18( 5.29%)d 2.19( 65.00%) 0.0000 0.0015 0.5451 0.0014 -0.0417 -0.0042 0.0198 -0.2253 0.0000 0.0000 -0.4627 0.0000 0.0000 0.6595 -0.0304 50. (0.00214) RY*( 3) C 6 s( 21.83%)p 3.17( 69.16%)d 0.41( 9.01%) 0.0000 -0.0020 0.4670 0.0136 -0.0429 -0.5546 -0.0120 0.6181 0.0000 0.0000 -0.1283 0.0000 0.0000 -0.2693 0.0333 51. (0.00102) RY*( 4) C 6 s( 0.00%)p 1.00( 5.59%)d16.89( 94.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0404 0.2329 0.0000 0.5856 0.7753 0.0000 0.0000 52. (0.00028) RY*( 5) C 6 s( 29.97%)p 1.18( 35.29%)d 1.16( 34.74%) 0.0000 -0.0054 0.5438 -0.0629 -0.0196 0.0485 -0.0098 -0.5917 0.0000 0.0000 0.1129 0.0000 0.0000 -0.5756 -0.0585 53. (0.00006) RY*( 6) C 6 s( 68.37%)p 0.00( 0.17%)d 0.46( 31.47%) 54. (0.00003) RY*( 7) C 6 s( 13.37%)p 0.33( 4.37%)d 6.15( 82.26%) 55. (0.00000) RY*( 8) C 6 s( 0.00%)p 1.00( 94.52%)d 0.06( 5.48%) 56. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 57. (0.00000) RY*(10) C 6 s( 24.03%)p 0.01( 0.16%)d 3.15( 75.81%) 58. (0.00341) RY*( 1) H 7 s( 99.60%)p 0.00( 0.40%) -0.0115 0.9979 0.0081 -0.0631 0.0000 59. (0.00005) RY*( 2) H 7 s( 0.34%)p99.99( 99.66%) 60. (0.00004) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00002) RY*( 4) H 7 s( 0.12%)p99.99( 99.88%) 62. (0.00321) RY*( 1) O 8 s( 0.65%)p99.99( 99.20%)d 0.22( 0.15%) 0.0000 -0.0009 0.0801 -0.0093 0.0075 -0.4860 -0.0118 0.8693 0.0000 0.0000 -0.0036 0.0000 0.0000 -0.0369 0.0089 63. (0.00040) RY*( 2) O 8 s( 0.00%)p 1.00( 97.95%)d 0.02( 2.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0125 0.9896 0.0000 0.0489 -0.1344 0.0000 0.0000 64. (0.00035) RY*( 3) O 8 s( 35.67%)p 1.21( 43.04%)d 0.60( 21.29%) 0.0000 0.0187 0.5890 -0.0969 0.0433 0.5979 0.0187 0.2658 0.0000 0.0000 -0.3629 0.0000 0.0000 -0.2316 0.1661 65. (0.00007) RY*( 4) O 8 s( 57.04%)p 0.02( 1.41%)d 0.73( 41.56%) 66. (0.00002) RY*( 5) O 8 s( 61.58%)p 0.29( 18.11%)d 0.33( 20.31%) 67. (0.00001) RY*( 6) O 8 s( 17.91%)p 2.07( 37.05%)d 2.52( 45.04%) 68. (0.00000) RY*( 7) O 8 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 69. (0.00000) RY*( 8) O 8 s( 0.00%)p 1.00( 1.89%)d51.97( 98.11%) 70. (0.00000) RY*( 9) O 8 s( 26.62%)p 0.07( 1.76%)d 2.69( 71.61%) 71. (0.00000) RY*(10) O 8 s( 0.55%)p 0.12( 0.07%)d99.99( 99.38%) 72. (0.01136) BD*( 1) C 1 - H 2 ( 38.81%) 0.6230* C 1 s( 30.07%)p 2.32( 69.88%)d 0.00( 0.05%) 0.0002 -0.5483 -0.0100 -0.0006 -0.6985 -0.0139 0.4587 -0.0179 0.0000 0.0000 0.0169 0.0000 0.0000 -0.0055 0.0117 ( 61.19%) -0.7822* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0030 0.0191 -0.0123 0.0000 73. (0.00684) BD*( 1) C 1 - H 3 ( 38.34%) 0.6192* C 1 s( 30.86%)p 2.24( 69.10%)d 0.00( 0.04%) 0.0002 -0.5555 -0.0060 0.0006 -0.1051 -0.0148 -0.8244 0.0044 0.0000 0.0000 -0.0030 0.0000 0.0000 0.0171 0.0112 ( 61.66%) -0.7852* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0027 0.0229 0.0000 74. (0.00844) BD*( 1) C 1 - C 4 ( 50.73%) 0.7122* C 1 s( 39.08%)p 1.56( 60.88%)d 0.00( 0.04%) 0.0001 0.6248 -0.0187 0.0001 -0.7061 -0.0335 -0.3302 -0.0055 0.0000 0.0000 0.0145 0.0000 0.0000 0.0104 -0.0106 ( 49.27%) -0.7019* C 4 s( 38.08%)p 1.63( 61.89%)d 0.00( 0.04%) -0.0001 0.6165 -0.0255 0.0004 0.7068 0.0194 0.3435 0.0302 0.0000 0.0000 0.0114 0.0000 0.0000 0.0117 -0.0094 75. (0.02596) BD*( 2) C 1 - C 4 ( 52.14%) 0.7221* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0298 0.0000 -0.0238 -0.0130 0.0000 0.0000 ( 47.86%) -0.6918* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0255 0.0000 0.0247 0.0024 0.0000 0.0000 76. (0.01751) BD*( 1) C 4 - H 5 ( 37.37%) 0.6113* C 4 s( 30.47%)p 2.28( 69.49%)d 0.00( 0.04%) -0.0004 0.5518 0.0163 -0.0018 -0.7004 0.0109 0.4519 -0.0070 0.0000 0.0000 -0.0143 0.0000 0.0000 0.0072 -0.0109 ( 62.63%) -0.7914* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0033 0.0193 -0.0122 0.0000 77. (0.05537) BD*( 1) C 4 - C 6 ( 47.92%) 0.6922* C 4 s( 31.49%)p 2.17( 68.46%)d 0.00( 0.05%) 0.0000 0.5611 0.0016 0.0006 -0.0888 -0.0176 -0.8224 -0.0067 0.0000 0.0000 0.0021 0.0000 0.0000 -0.0180 -0.0117 ( 52.08%) -0.7217* C 6 s( 36.91%)p 1.71( 63.03%)d 0.00( 0.06%) 0.0002 0.6075 0.0036 0.0008 0.0394 -0.0036 0.7929 0.0056 0.0000 0.0000 0.0031 0.0000 0.0000 -0.0220 -0.0079 78. (0.06628) BD*( 1) C 6 - H 7 ( 41.08%) 0.6409* C 6 s( 31.71%)p 2.15( 68.23%)d 0.00( 0.06%) 0.0003 -0.5622 -0.0321 -0.0016 -0.6823 0.0289 0.4646 0.0080 0.0000 0.0000 0.0190 0.0000 0.0000 -0.0126 0.0092 ( 58.92%) -0.7676* H 7 s( 99.95%)p 0.00( 0.05%) -0.9996 -0.0125 0.0193 -0.0132 0.0000 79. (0.00401) BD*( 1) C 6 - O 8 ( 65.79%) 0.8111* C 6 s( 31.48%)p 2.17( 68.41%)d 0.00( 0.12%) 0.0000 -0.5575 0.0629 0.0052 0.7251 0.0594 0.3905 0.0478 0.0000 0.0000 -0.0265 0.0000 0.0000 -0.0178 0.0129 ( 34.21%) -0.5849* O 8 s( 41.56%)p 1.40( 58.06%)d 0.01( 0.38%) 0.0000 -0.6443 0.0196 0.0002 -0.6728 0.0119 -0.3576 0.0034 0.0000 0.0000 -0.0467 0.0000 0.0000 -0.0290 0.0278 80. (0.10291) BD*( 2) C 6 - O 8 ( 65.36%) 0.8084* C 6 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0329 0.0000 -0.0356 -0.0152 0.0000 0.0000 ( 34.64%) -0.5886* O 8 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0113 0.0000 0.0502 0.0280 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 90.0 326.4 90.0 328.3 1.9 -- -- -- 2. BD ( 1) C 1 - H 3 90.0 83.1 90.0 81.7 1.4 -- -- -- 3. BD ( 1) C 1 - C 4 90.0 205.4 -- -- -- 90.0 27.2 1.8 4. BD ( 2) C 1 - C 4 90.0 205.4 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) C 4 - C 6 90.0 264.3 90.0 262.7 1.6 90.0 87.4 3.1 7. BD ( 1) C 6 - H 7 90.0 329.8 90.0 324.1 5.6 -- -- -- 9. BD ( 2) C 6 - O 8 90.0 208.5 0.0 0.0 90.0 0.0 0.0 90.0 14. LP ( 1) O 8 -- -- 90.0 209.1 -- -- -- -- 15. LP ( 2) O 8 -- -- 90.0 118.4 -- -- -- -- 80. BD*( 2) C 6 - O 8 90.0 208.5 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) C 1 - H 2 / 35. RY*( 2) C 4 1.96 1.53 0.049 1. BD ( 1) C 1 - H 2 / 74. BD*( 1) C 1 - C 4 0.97 1.19 0.030 1. BD ( 1) C 1 - H 2 / 76. BD*( 1) C 4 - H 5 4.97 1.02 0.063 2. BD ( 1) C 1 - H 3 / 34. RY*( 1) C 4 1.22 1.45 0.038 2. BD ( 1) C 1 - H 3 / 35. RY*( 2) C 4 0.98 1.53 0.035 2. BD ( 1) C 1 - H 3 / 74. BD*( 1) C 1 - C 4 1.12 1.19 0.033 2. BD ( 1) C 1 - H 3 / 77. BD*( 1) C 4 - C 6 4.96 0.99 0.063 3. BD ( 1) C 1 - C 4 / 48. RY*( 1) C 6 0.55 1.53 0.026 3. BD ( 1) C 1 - C 4 / 50. RY*( 3) C 6 1.30 1.78 0.043 3. BD ( 1) C 1 - C 4 / 72. BD*( 1) C 1 - H 2 0.76 1.22 0.027 3. BD ( 1) C 1 - C 4 / 73. BD*( 1) C 1 - H 3 0.89 1.23 0.030 3. BD ( 1) C 1 - C 4 / 76. BD*( 1) C 4 - H 5 1.62 1.23 0.040 3. BD ( 1) C 1 - C 4 / 77. BD*( 1) C 4 - C 6 1.10 1.21 0.033 3. BD ( 1) C 1 - C 4 / 79. BD*( 1) C 6 - O 8 1.50 1.37 0.041 4. BD ( 2) C 1 - C 4 / 51. RY*( 4) C 6 0.52 2.37 0.032 4. BD ( 2) C 1 - C 4 / 75. BD*( 2) C 1 - C 4 0.58 0.31 0.012 4. BD ( 2) C 1 - C 4 / 80. BD*( 2) C 6 - O 8 20.65 0.30 0.070 5. BD ( 1) C 4 - H 5 / 16. RY*( 1) C 1 0.99 1.60 0.036 5. BD ( 1) C 4 - H 5 / 48. RY*( 1) C 6 0.70 1.30 0.027 5. BD ( 1) C 4 - H 5 / 72. BD*( 1) C 1 - H 2 3.93 0.99 0.056 5. BD ( 1) C 4 - H 5 / 74. BD*( 1) C 1 - C 4 1.44 1.18 0.037 5. BD ( 1) C 4 - H 5 / 78. BD*( 1) C 6 - H 7 2.23 0.94 0.041 6. BD ( 1) C 4 - C 6 / 16. RY*( 1) C 1 1.63 1.74 0.048 6. BD ( 1) C 4 - C 6 / 62. RY*( 1) O 8 1.32 1.81 0.044 6. BD ( 1) C 4 - C 6 / 73. BD*( 1) C 1 - H 3 2.68 1.14 0.049 6. BD ( 1) C 4 - C 6 / 74. BD*( 1) C 1 - C 4 1.93 1.32 0.045 7. BD ( 1) C 6 - H 7 / 34. RY*( 1) C 4 1.29 1.45 0.039 7. BD ( 1) C 6 - H 7 / 62. RY*( 1) O 8 1.51 1.68 0.045 7. BD ( 1) C 6 - H 7 / 76. BD*( 1) C 4 - H 5 2.92 1.01 0.049 8. BD ( 1) C 6 - O 8 / 34. RY*( 1) C 4 0.85 1.97 0.037 8. BD ( 1) C 6 - O 8 / 48. RY*( 1) C 6 1.29 1.83 0.044 8. BD ( 1) C 6 - O 8 / 74. BD*( 1) C 1 - C 4 0.88 1.71 0.035 8. BD ( 1) C 6 - O 8 / 77. BD*( 1) C 4 - C 6 0.52 1.51 0.025 9. BD ( 2) C 6 - O 8 / 75. BD*( 2) C 1 - C 4 6.56 0.40 0.046 10. CR ( 1) C 1 / 26. RY*( 1) H 2 0.51 10.69 0.066 10. CR ( 1) C 1 / 34. RY*( 1) C 4 2.79 10.99 0.156 10. CR ( 1) C 1 / 74. BD*( 1) C 1 - C 4 0.85 10.72 0.085 10. CR ( 1) C 1 / 76. BD*( 1) C 4 - H 5 0.90 10.55 0.087 10. CR ( 1) C 1 / 77. BD*( 1) C 4 - C 6 0.80 10.53 0.083 11. CR ( 1) C 4 / 17. RY*( 2) C 1 2.58 10.72 0.148 11. CR ( 1) C 4 / 52. RY*( 5) C 6 0.67 11.71 0.079 11. CR ( 1) C 4 / 72. BD*( 1) C 1 - H 2 0.66 10.53 0.075 11. CR ( 1) C 4 / 73. BD*( 1) C 1 - H 3 0.69 10.54 0.076 11. CR ( 1) C 4 / 74. BD*( 1) C 1 - C 4 0.90 10.71 0.088 12. CR ( 1) C 6 / 35. RY*( 2) C 4 1.02 11.14 0.095 12. CR ( 1) C 6 / 74. BD*( 1) C 1 - C 4 0.57 10.80 0.070 13. CR ( 1) O 8 / 48. RY*( 1) C 6 4.90 19.66 0.278 14. LP ( 1) O 8 / 48. RY*( 1) C 6 11.87 1.46 0.117 14. LP ( 1) O 8 / 77. BD*( 1) C 4 - C 6 1.52 1.14 0.037 14. LP ( 1) O 8 / 78. BD*( 1) C 6 - H 7 1.19 1.10 0.033 15. LP ( 2) O 8 / 49. RY*( 2) C 6 1.90 2.42 0.062 15. LP ( 2) O 8 / 52. RY*( 5) C 6 0.83 1.90 0.036 15. LP ( 2) O 8 / 58. RY*( 1) H 7 0.67 0.88 0.022 15. LP ( 2) O 8 / 77. BD*( 1) C 4 - C 6 19.04 0.71 0.105 15. LP ( 2) O 8 / 78. BD*( 1) C 6 - H 7 22.22 0.67 0.110 80. BD*( 2) C 6 - O 8 / 55. RY*( 8) C 6 0.95 0.64 0.097 80. BD*( 2) C 6 - O 8 / 63. RY*( 2) O 8 0.51 0.99 0.088 80. BD*( 2) C 6 - O 8 / 75. BD*( 2) C 1 - C 4 25.21 0.02 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H4O) 1. BD ( 1) C 1 - H 2 1.98611 -0.54657 76(v),35(v),74(g) 2. BD ( 1) C 1 - H 3 1.98737 -0.54793 77(v),34(v),74(g),35(v) 3. BD ( 1) C 1 - C 4 1.99176 -0.76384 76(g),79(v),50(v),77(g) 73(g),72(g),48(v) 4. BD ( 2) C 1 - C 4 1.89537 -0.29119 80(v),75(g),51(v) 5. BD ( 1) C 4 - H 5 1.97904 -0.53570 72(v),78(v),74(g),16(v) 48(v) 6. BD ( 1) C 4 - C 6 1.98759 -0.67621 73(v),74(g),16(v),62(v) 7. BD ( 1) C 6 - H 7 1.98829 -0.54186 76(v),62(v),34(v) 8. BD ( 1) C 6 - O 8 1.99772 -1.06925 48(g),74(v),34(v),77(g) 9. BD ( 2) C 6 - O 8 1.97341 -0.37739 75(v) 10. CR ( 1) C 1 1.99918 -10.08357 34(v),76(v),74(g),77(v) 26(v) 11. CR ( 1) C 4 1.99907 -10.07190 17(v),74(g),73(v),52(v) 72(v) 12. CR ( 1) C 6 1.99945 -10.15796 35(v),74(v) 13. CR ( 1) O 8 1.99982 -18.89107 48(v) 14. LP ( 1) O 8 1.98376 -0.69271 48(v),77(v),78(v) 15. LP ( 2) O 8 1.88664 -0.26259 78(v),77(v),49(v),52(v) 58(r) 16. RY*( 1) C 1 0.00387 1.06602 17. RY*( 2) C 1 0.00099 0.64770 18. RY*( 3) C 1 0.00015 0.60962 19. RY*( 4) C 1 0.00001 3.88956 20. RY*( 5) C 1 0.00001 1.04714 21. RY*( 6) C 1 0.00001 2.45442 22. RY*( 7) C 1 0.00001 2.46929 23. RY*( 8) C 1 0.00001 2.25197 24. RY*( 9) C 1 0.00000 1.91548 25. RY*( 10) C 1 0.00000 1.80355 26. RY*( 1) H 2 0.00129 0.60999 27. RY*( 2) H 2 0.00011 2.18084 28. RY*( 3) H 2 0.00006 2.35485 29. RY*( 4) H 2 0.00001 2.97742 30. RY*( 1) H 3 0.00060 0.61660 31. RY*( 2) H 3 0.00010 2.18357 32. RY*( 3) H 3 0.00005 2.33380 33. RY*( 4) H 3 0.00002 2.97915 34. RY*( 1) C 4 0.00514 0.90318 35. RY*( 2) C 4 0.00379 0.97875 36. RY*( 3) C 4 0.00079 1.11073 37. RY*( 4) C 4 0.00044 1.28163 38. RY*( 5) C 4 0.00006 3.83475 39. RY*( 6) C 4 0.00004 2.25753 40. RY*( 7) C 4 0.00001 2.53969 41. RY*( 8) C 4 0.00000 1.36913 42. RY*( 9) C 4 0.00000 2.50133 43. RY*( 10) C 4 0.00000 1.74445 44. RY*( 1) H 5 0.00144 0.57847 45. RY*( 2) H 5 0.00009 2.21232 46. RY*( 3) H 5 0.00007 2.49388 47. RY*( 4) H 5 0.00001 2.98906 48. RY*( 1) C 6 0.01274 0.76431 49. RY*( 2) C 6 0.00371 2.15585 50. RY*( 3) C 6 0.00214 1.01917 51. RY*( 4) C 6 0.00102 2.07763 52. RY*( 5) C 6 0.00028 1.63537 53. RY*( 6) C 6 0.00006 3.06727 54. RY*( 7) C 6 0.00003 2.73796 55. RY*( 8) C 6 0.00000 0.65162 56. RY*( 9) C 6 0.00000 1.92634 57. RY*( 10) C 6 0.00000 2.47364 58. RY*( 1) H 7 0.00341 0.61900 59. RY*( 2) H 7 0.00005 2.48649 60. RY*( 3) H 7 0.00004 2.19626 61. RY*( 4) H 7 0.00002 2.97412 62. RY*( 1) O 8 0.00321 1.13683 63. RY*( 2) O 8 0.00040 0.99733 64. RY*( 3) O 8 0.00035 1.61897 65. RY*( 4) O 8 0.00007 2.65550 66. RY*( 5) O 8 0.00002 1.82286 67. RY*( 6) O 8 0.00001 2.49001 68. RY*( 7) O 8 0.00000 1.83255 69. RY*( 8) O 8 0.00000 1.79808 70. RY*( 9) O 8 0.00000 2.27929 71. RY*( 10) O 8 0.00000 1.85065 72. BD*( 1) C 1 - H 2 0.01136 0.45349 73. BD*( 1) C 1 - H 3 0.00684 0.46457 74. BD*( 1) C 1 - C 4 0.00844 0.64009 75. BD*( 2) C 1 - C 4 0.02596 0.02325 76. BD*( 1) C 4 - H 5 0.01751 0.46967 77. BD*( 1) C 4 - C 6 0.05537 0.44503 78. BD*( 1) C 6 - H 7 0.06628 0.40284 79. BD*( 1) C 6 - O 8 0.00401 0.60297 80. BD*( 2) C 6 - O 8 0.10291 0.00818 75(v),55(g),63(g) ------------------------------- Total Lewis 29.65457 ( 98.8486%) Valence non-Lewis 0.29867 ( 0.9956%) Rydberg non-Lewis 0.04675 ( 0.1558%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-131|FOpt|RB3LYP|6-31G(d,p)|C3H4O1|EZP16|08- Mar-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||Title Card Required||0,1|C,-5.116364015,-1 .1209239215,-0.13486892|H,-4.5831929812,-2.069302854,-0.13486892|H,-6. 2002804623,-1.1714370915,-0.13486892|C,-4.4541620845,0.0410573039,-0.1 3486892|H,-4.9634439259,1.0015380841,-0.13486892|C,-2.9795501236,0.077 9442152,-0.13486892|H,-2.4919094617,-0.9237664564,-0.13486892|O,-2.321 5364759,1.0998519703,-0.13486892||Version=EM64W-G09RevD.01|State=1-A'| HF=-191.9180148|RMSD=3.372e-009|RMSF=4.030e-005|Dipole=-0.8817444,-0.8 71067,0.|Quadrupole=-0.0346776,0.2295179,-0.1948403,-1.8554885,0.,0.|P G=CS [SG(C3H4O1)]||@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 3 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 10:13:01 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\IMM2\Independent work\EltonPan_independent_optimization.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.116364015,-1.1209239215,-0.13486892 H,0,-4.5831929812,-2.069302854,-0.13486892 H,0,-6.2002804623,-1.1714370915,-0.13486892 C,0,-4.4541620845,0.0410573039,-0.13486892 H,0,-4.9634439259,1.0015380841,-0.13486892 C,0,-2.9795501236,0.0779442152,-0.13486892 H,0,-2.4919094617,-0.9237664564,-0.13486892 O,0,-2.3215364759,1.0998519703,-0.13486892 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0851 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3374 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0871 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4751 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1141 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.2154 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.6762 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9773 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.3466 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 122.3874 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 121.1113 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 116.5012 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.5242 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.2107 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.265 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.116364 -1.120924 -0.134869 2 1 0 -4.583193 -2.069303 -0.134869 3 1 0 -6.200280 -1.171437 -0.134869 4 6 0 -4.454162 0.041057 -0.134869 5 1 0 -4.963444 1.001538 -0.134869 6 6 0 -2.979550 0.077944 -0.134869 7 1 0 -2.491909 -0.923766 -0.134869 8 8 0 -2.321536 1.099852 -0.134869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087977 0.000000 3 H 1.085093 1.849631 0.000000 4 C 1.337427 2.114301 2.125811 0.000000 5 H 2.127964 3.094294 2.500317 1.087148 0.000000 6 C 2.450155 2.679989 3.454571 1.475073 2.188346 7 H 2.631850 2.384475 3.716632 2.186623 3.132935 8 O 3.569721 3.893409 4.494820 2.380995 2.643736 6 7 8 6 C 0.000000 7 H 1.114099 0.000000 8 O 1.215433 2.030778 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208091 1.292891 0.000000 2 1 0 2.114108 0.690539 0.000000 3 1 0 1.339226 2.370031 0.000000 4 6 0 0.000000 0.719108 0.000000 5 1 0 -0.919865 1.298539 0.000000 6 6 0 -0.146657 -0.748656 0.000000 7 1 0 0.815936 -1.309578 0.000000 8 8 0 -1.214752 -1.328699 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 47.9656569 4.6317329 4.2238619 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8483903671 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.52D-03 NBF= 60 20 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 60 20 Initial guess from the checkpoint file: "H:\IMM2\Independent work\EltonPan_independent_optimization.chk" 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') (A") (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=8099466. 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. SCF Done: E(RB3LYP) = -191.918014847 A.U. after 1 cycles NFock= 1 Conv=0.84D-09 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 80 NOA= 15 NOB= 15 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=8063915. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 3.61D-15 3.70D-09 XBig12= 5.89D+01 6.14D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.61D-15 3.70D-09 XBig12= 1.13D+01 7.49D-01. 24 vectors produced by pass 2 Test12= 3.61D-15 3.70D-09 XBig12= 1.47D-01 8.58D-02. 24 vectors produced by pass 3 Test12= 3.61D-15 3.70D-09 XBig12= 5.43D-04 5.74D-03. 24 vectors produced by pass 4 Test12= 3.61D-15 3.70D-09 XBig12= 7.20D-07 1.56D-04. 14 vectors produced by pass 5 Test12= 3.61D-15 3.70D-09 XBig12= 6.54D-10 5.24D-06. 3 vectors produced by pass 6 Test12= 3.61D-15 3.70D-09 XBig12= 5.49D-13 2.03D-07. 1 vectors produced by pass 7 Test12= 3.61D-15 3.70D-09 XBig12= 3.72D-16 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 138 with 27 vectors. Isotropic polarizability for W= 0.000000 33.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14834 -10.27817 -10.22156 -10.21128 -1.04259 Alpha occ. eigenvalues -- -0.80389 -0.64914 -0.57415 -0.47753 -0.47531 Alpha occ. eigenvalues -- -0.41889 -0.39790 -0.39431 -0.29382 -0.25707 Alpha virt. eigenvalues -- -0.06566 0.05645 0.10612 0.11114 0.15245 Alpha virt. eigenvalues -- 0.18600 0.26269 0.30977 0.35221 0.50361 Alpha virt. eigenvalues -- 0.50777 0.55289 0.58207 0.61382 0.63299 Alpha virt. eigenvalues -- 0.66012 0.67768 0.79320 0.80356 0.84212 Alpha virt. eigenvalues -- 0.84739 0.89465 0.93686 0.98234 1.04924 Alpha virt. eigenvalues -- 1.07402 1.14324 1.26723 1.29409 1.35221 Alpha virt. eigenvalues -- 1.45146 1.47389 1.54705 1.72028 1.75989 Alpha virt. eigenvalues -- 1.78762 1.84144 1.92655 1.93978 1.98582 Alpha virt. eigenvalues -- 1.99447 2.08546 2.13914 2.17344 2.25583 Alpha virt. eigenvalues -- 2.36399 2.43147 2.45281 2.54717 2.54894 Alpha virt. eigenvalues -- 2.58224 2.68825 2.69978 2.74236 2.91609 Alpha virt. eigenvalues -- 2.94904 3.02820 3.23275 3.35984 3.47341 Alpha virt. eigenvalues -- 3.67289 3.88883 4.11928 4.28380 4.55177 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14834 -10.27817 -10.22156 -10.21128 -1.04259 1 1 C 1S 0.00003 -0.00006 0.99187 -0.04154 -0.00369 2 2S 0.00012 -0.00026 0.04906 -0.00256 0.00964 3 2PX -0.00004 0.00002 0.00004 0.00032 -0.00437 4 2PY -0.00009 0.00015 -0.00003 0.00018 -0.00534 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00005 -0.00005 -0.01269 0.00592 0.00938 7 3PX 0.00009 -0.00021 0.00097 -0.00165 -0.00311 8 3PY 0.00062 -0.00077 0.00061 -0.00177 0.01349 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00004 0.00008 -0.00909 -0.00006 -0.00015 11 4YY 0.00000 0.00001 -0.00917 0.00006 0.00029 12 4ZZ 0.00007 -0.00015 -0.00974 0.00028 0.00024 13 4XY -0.00001 0.00003 0.00011 -0.00004 0.00043 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00009 -0.00013 -0.00039 -0.00009 0.00328 17 2S 0.00002 -0.00003 0.00205 -0.00049 0.00309 18 3PX 0.00000 0.00003 0.00014 -0.00008 -0.00046 19 3PY -0.00003 0.00003 -0.00019 0.00006 -0.00015 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00004 0.00006 -0.00045 0.00004 -0.00019 22 2S -0.00034 0.00058 0.00194 0.00020 -0.00846 23 3PX -0.00001 -0.00001 -0.00005 -0.00001 0.00004 24 3PY 0.00001 -0.00003 0.00024 -0.00011 0.00020 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 C 1S -0.00001 0.00214 0.04104 0.99191 -0.01975 27 2S -0.00002 -0.00007 0.00156 0.04958 0.03588 28 2PX 0.00003 -0.00004 -0.00036 0.00021 -0.00809 29 2PY -0.00003 0.00031 -0.00020 -0.00005 -0.02709 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S 0.00055 0.00337 0.00390 -0.01582 0.02068 32 3PX -0.00067 0.00061 0.00158 -0.00195 -0.01449 33 3PY -0.00009 -0.00180 0.00095 0.00151 -0.01188 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XX -0.00003 -0.00028 -0.00077 -0.00898 -0.00093 36 4YY 0.00001 -0.00059 -0.00068 -0.00927 0.00711 37 4ZZ -0.00001 -0.00018 -0.00053 -0.00962 -0.00236 38 4XY -0.00007 -0.00003 0.00000 0.00006 0.00329 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00006 0.00001 -0.00006 -0.00045 0.00764 42 2S -0.00035 0.00046 0.00007 0.00145 -0.00097 43 3PX -0.00004 0.00009 0.00009 -0.00020 0.00082 44 3PY -0.00001 -0.00004 -0.00005 0.00014 -0.00095 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00001 0.99284 -0.00011 -0.00242 -0.11895 47 2S 0.00051 0.04871 -0.00021 -0.00038 0.23176 48 2PX 0.00001 -0.00073 -0.00002 -0.00002 -0.16378 49 2PY 0.00004 -0.00036 -0.00001 -0.00026 -0.08084 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00341 -0.00862 0.00002 0.00519 0.06604 52 3PX 0.00314 -0.00305 0.00065 0.00025 0.03609 53 3PY 0.00102 -0.00238 0.00031 0.00218 0.00563 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00070 -0.00853 -0.00004 -0.00018 0.01164 56 4YY -0.00024 -0.00907 0.00004 -0.00053 -0.01099 57 4ZZ -0.00002 -0.00969 -0.00007 -0.00013 -0.01961 58 4XY -0.00044 0.00048 0.00004 0.00003 0.02143 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S -0.00007 -0.00028 -0.00006 -0.00010 0.02942 62 2S -0.00054 0.00224 -0.00016 -0.00011 -0.01044 63 3PX 0.00001 0.00027 -0.00003 -0.00006 -0.00679 64 3PY -0.00004 0.00003 -0.00002 0.00001 0.00163 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S 0.99275 -0.00012 -0.00004 0.00002 -0.19503 67 2S 0.02566 0.00051 -0.00019 0.00005 0.42418 68 2PX 0.00103 -0.00002 -0.00001 0.00002 0.14249 69 2PY 0.00056 -0.00004 -0.00002 0.00003 0.07914 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.01406 -0.00356 0.00107 -0.00059 0.40354 72 3PX 0.00145 -0.00203 0.00021 -0.00008 0.04993 73 3PY 0.00090 -0.00088 0.00021 -0.00034 0.03037 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XX -0.00771 -0.00019 -0.00012 0.00011 0.00507 76 4YY -0.00799 0.00021 -0.00009 0.00009 -0.00593 77 4ZZ -0.00815 0.00049 -0.00013 0.00000 -0.00671 78 4XY 0.00029 -0.00029 0.00003 -0.00002 0.01097 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.80389 -0.64914 -0.57415 -0.47753 -0.47531 1 1 C 1S -0.14493 -0.13394 0.04489 -0.00874 -0.00668 2 2S 0.28145 0.26963 -0.09130 0.01729 0.01647 3 2PX -0.09137 0.04696 -0.16564 0.26557 0.18144 4 2PY -0.05338 0.06460 0.03519 -0.13236 0.31115 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.20668 0.24669 -0.09505 0.04662 0.00030 7 3PX -0.00804 0.01759 -0.05032 0.08650 0.07014 8 3PY -0.01030 0.02446 0.01948 -0.05236 0.11899 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00263 -0.00572 0.00777 -0.00026 -0.00739 11 4YY -0.00513 -0.00372 -0.00466 0.00366 0.01134 12 4ZZ -0.01511 -0.01219 0.00409 -0.00092 -0.00008 13 4XY 0.00728 -0.00471 0.00500 -0.00739 -0.00646 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.07754 0.10826 -0.12114 0.17749 -0.00135 17 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40 4YZ 0.00212 41 5 H 1S 0.53201 42 2S 0.34074 43 3PX 0.00665 44 3PY 0.00367 45 3PZ 0.00246 46 6 C 1S 1.99200 47 2S 0.73697 48 2PX 0.74587 49 2PY 0.74393 50 2PZ 0.46938 51 3S 0.43462 52 3PX 0.12162 53 3PY 0.14610 54 3PZ 0.29480 55 4XX 0.01245 56 4YY 0.00455 57 4ZZ -0.02699 58 4XY 0.02799 59 4XZ 0.01024 60 4YZ 0.00677 61 7 H 1S 0.53911 62 2S 0.38778 63 3PX 0.00654 64 3PY 0.00336 65 3PZ 0.00138 66 8 O 1S 1.99261 67 2S 0.91396 68 2PX 0.98081 69 2PY 1.10168 70 2PZ 0.77593 71 3S 1.02511 72 3PX 0.47415 73 3PY 0.62984 74 3PZ 0.51832 75 4XX -0.00308 76 4YY -0.01119 77 4ZZ -0.00731 78 4XY 0.00807 79 4XZ 0.00833 80 4YZ 0.00256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.973238 0.384046 0.372729 0.533565 -0.042502 -0.013555 2 H 0.384046 0.574036 -0.040397 -0.042308 0.005206 -0.009367 3 H 0.372729 -0.040397 0.563130 -0.017298 -0.006159 0.002810 4 C 0.533565 -0.042308 -0.017298 5.061074 0.367892 0.353538 5 H -0.042502 0.005206 -0.006159 0.367892 0.586221 -0.032082 6 C -0.013555 -0.009367 0.002810 0.353538 -0.032082 4.524593 7 H 0.009736 0.009549 -0.000225 -0.124202 0.005657 0.356001 8 O 0.004372 0.000092 -0.000080 -0.063029 0.001299 0.538359 7 8 1 C 0.009736 0.004372 2 H 0.009549 0.000092 3 H -0.000225 -0.000080 4 C -0.124202 -0.063029 5 H 0.005657 0.001299 6 C 0.356001 0.538359 7 H 0.734080 -0.052431 8 O -0.052431 7.981194 Mulliken charges: 1 1 C -0.221632 2 H 0.119143 3 H 0.125491 4 C -0.069232 5 H 0.114467 6 C 0.279704 7 H 0.061836 8 O -0.409777 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023002 4 C 0.045235 6 C 0.341540 8 O -0.409777 APT charges: 1 1 C 0.017407 2 H 0.040411 3 H 0.044086 4 C -0.208344 5 H 0.031827 6 C 0.795521 7 H -0.074671 8 O -0.646237 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.101904 4 C -0.176517 6 C 0.720850 8 O -0.646237 Electronic spatial extent (au): = 298.4652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3749 Y= 2.0700 Z= 0.0000 Tot= 3.1504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0790 YY= -23.6887 ZZ= -24.2770 XY= -2.4944 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0641 YY= 0.3262 ZZ= -0.2621 XY= -2.4944 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2850 YYY= 4.8766 ZZZ= 0.0000 XYY= 4.5518 XXY= 4.2192 XXZ= 0.0000 XZZ= -2.7089 YZZ= -3.3519 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -145.8126 YYYY= -195.8706 ZZZZ= -22.5421 XXXY= -59.2293 XXXZ= 0.0000 YYYX= -56.8116 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.2806 XXZZ= -29.3566 YYZZ= -39.1088 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -19.3249 N-N= 1.028483903671D+02 E-N=-6.530947087246D+02 KE= 1.901396875447D+02 Symmetry A' KE= 1.843503388319D+02 Symmetry A" KE= 5.789348712828D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148342 29.028789 2 O -10.278173 15.883693 3 O -10.221555 15.879573 4 O -10.211283 15.879991 5 O -1.042594 2.678199 6 O -0.803889 1.596429 7 O -0.649142 1.632420 8 O -0.574154 1.248815 9 O -0.477529 1.264055 10 O -0.475313 1.602690 11 O -0.418892 2.041119 12 O -0.397902 1.579494 13 O -0.394315 1.228132 14 O -0.293824 1.315180 15 O -0.257074 2.211263 16 V -0.065656 1.635621 17 V 0.056451 1.636684 18 V 0.106120 1.034518 19 V 0.111136 0.940206 20 V 0.152450 1.204224 21 V 0.185997 1.172012 22 V 0.262692 1.443917 23 V 0.309774 1.679675 24 V 0.352205 1.597791 25 V 0.503605 1.991473 26 V 0.507768 1.976301 27 V 0.552887 1.704086 28 V 0.582072 2.049722 29 V 0.613819 1.816826 30 V 0.632988 2.203051 31 V 0.660122 2.378396 32 V 0.677681 3.198844 33 V 0.793205 2.426967 34 V 0.803562 2.549017 35 V 0.842120 2.635783 36 V 0.847387 2.500582 37 V 0.894649 2.598860 38 V 0.936863 2.247540 39 V 0.982338 3.495702 40 V 1.049244 2.887056 41 V 1.074023 2.117908 42 V 1.143240 2.606823 43 V 1.267226 2.404751 44 V 1.294090 2.434286 45 V 1.352205 2.468067 46 V 1.451464 2.541852 47 V 1.473889 2.591579 48 V 1.547050 2.744136 49 V 1.720281 2.884624 50 V 1.759894 3.172830 51 V 1.787623 2.817263 52 V 1.841441 3.117430 53 V 1.926549 3.109721 54 V 1.939785 3.162388 55 V 1.985820 3.058294 56 V 1.994470 3.428970 57 V 2.085462 3.289114 58 V 2.139145 3.272564 59 V 2.173442 3.211006 60 V 2.255826 3.580237 61 V 2.363988 3.318777 62 V 2.431466 3.402972 63 V 2.452810 3.715195 64 V 2.547166 3.670345 65 V 2.548944 4.167823 66 V 2.582237 3.673177 67 V 2.688250 4.091082 68 V 2.699783 3.835820 69 V 2.742360 4.004831 70 V 2.916093 4.798142 71 V 2.949037 4.452108 72 V 3.028205 4.762328 73 V 3.232751 4.881265 74 V 3.359837 5.258173 75 V 3.473409 5.231861 76 V 3.672886 5.604638 77 V 3.888828 10.257040 78 V 4.119285 10.081214 79 V 4.283799 10.069448 80 V 4.551768 9.746046 Total kinetic energy from orbitals= 1.901396875447D+02 Exact polarizability: 45.260 11.429 41.999 0.000 0.000 14.299 Approx polarizability: 79.495 26.716 61.033 0.000 0.000 20.338 ******************************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: Title Card Required Storage needed: 19604 in NPA, 25919 in NBO ( 805305984 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99917 -10.08327 2 C 1 S Val( 2S) 1.07073 -0.25185 3 C 1 S Ryd( 3S) 0.00068 1.13758 4 C 1 S Ryd( 4S) 0.00002 3.92402 5 C 1 px Val( 2p) 1.14800 -0.06831 6 C 1 px Ryd( 3p) 0.00262 0.58226 7 C 1 py Val( 2p) 1.21080 -0.07337 8 C 1 py Ryd( 3p) 0.00366 0.86079 9 C 1 pz Val( 2p) 0.91903 -0.13720 10 C 1 pz Ryd( 3p) 0.00105 0.55188 11 C 1 dxy Ryd( 3d) 0.00067 2.52603 12 C 1 dxz Ryd( 3d) 0.00052 1.92228 13 C 1 dyz Ryd( 3d) 0.00015 1.85217 14 C 1 dx2y2 Ryd( 3d) 0.00065 2.56105 15 C 1 dz2 Ryd( 3d) 0.00043 2.25959 16 H 2 S Val( 1S) 0.77742 0.05762 17 H 2 S Ryd( 2S) 0.00128 0.60144 18 H 2 px Ryd( 2p) 0.00032 2.80412 19 H 2 py Ryd( 2p) 0.00016 2.54327 20 H 2 pz Ryd( 2p) 0.00011 2.18084 21 H 3 S Val( 1S) 0.76578 0.06858 22 H 3 S Ryd( 2S) 0.00059 0.57825 23 H 3 px Ryd( 2p) 0.00006 2.36788 24 H 3 py Ryd( 2p) 0.00043 2.98920 25 H 3 pz Ryd( 2p) 0.00010 2.18357 26 C 4 S Cor( 1S) 1.99907 -10.07148 27 C 4 S Val( 2S) 1.02678 -0.22791 28 C 4 S Ryd( 3S) 0.00186 0.93922 29 C 4 S Ryd( 4S) 0.00005 4.18143 30 C 4 px Val( 2p) 1.18571 -0.07456 31 C 4 px Ryd( 3p) 0.00557 0.91853 32 C 4 py Val( 2p) 1.10586 -0.07629 33 C 4 py Ryd( 3p) 0.00461 0.79363 34 C 4 pz Val( 2p) 0.99961 -0.12645 35 C 4 pz Ryd( 3p) 0.00078 0.59571 36 C 4 dxy Ryd( 3d) 0.00062 2.54949 37 C 4 dxz Ryd( 3d) 0.00064 1.92029 38 C 4 dyz Ryd( 3d) 0.00015 1.87722 39 C 4 dx2y2 Ryd( 3d) 0.00076 2.47135 40 C 4 dz2 Ryd( 3d) 0.00039 2.29294 41 H 5 S Val( 1S) 0.75006 0.08429 42 H 5 S Ryd( 2S) 0.00144 0.57737 43 H 5 px Ryd( 2p) 0.00032 2.85834 44 H 5 py Ryd( 2p) 0.00015 2.63269 45 H 5 pz Ryd( 2p) 0.00009 2.21232 46 C 6 S Cor( 1S) 1.99945 -10.15787 47 C 6 S Val( 2S) 0.94278 -0.21632 48 C 6 S Ryd( 3S) 0.00680 1.12074 49 C 6 S Ryd( 4S) 0.00012 3.70790 50 C 6 px Val( 2p) 0.93094 -0.02562 51 C 6 px Ryd( 3p) 0.01247 0.87110 52 C 6 py Val( 2p) 0.98235 -0.03833 53 C 6 py Ryd( 3p) 0.00531 0.63600 54 C 6 pz Val( 2p) 0.74965 -0.12522 55 C 6 pz Ryd( 3p) 0.00074 0.54850 56 C 6 dxy Ryd( 3d) 0.00169 2.60668 57 C 6 dxz Ryd( 3d) 0.00096 2.16259 58 C 6 dyz Ryd( 3d) 0.00059 1.94458 59 C 6 dx2y2 Ryd( 3d) 0.00233 2.60553 60 C 6 dz2 Ryd( 3d) 0.00030 2.34921 61 H 7 S Val( 1S) 0.85542 0.01698 62 H 7 S Ryd( 2S) 0.00327 0.62608 63 H 7 px Ryd( 2p) 0.00035 2.89396 64 H 7 py Ryd( 2p) 0.00023 2.57027 65 H 7 pz Ryd( 2p) 0.00004 2.19626 66 O 8 S Cor( 1S) 1.99982 -18.89000 67 O 8 S Val( 2S) 1.70534 -0.89420 68 O 8 S Ryd( 3S) 0.00096 1.69571 69 O 8 S Ryd( 4S) 0.00004 3.50840 70 O 8 px Val( 2p) 1.65141 -0.29365 71 O 8 px Ryd( 3p) 0.00111 1.15549 72 O 8 py Val( 2p) 1.81792 -0.26959 73 O 8 py Ryd( 3p) 0.00270 1.14427 74 O 8 pz Val( 2p) 1.32094 -0.24325 75 O 8 pz Ryd( 3p) 0.00048 0.98222 76 O 8 dxy Ryd( 3d) 0.00452 2.25258 77 O 8 dxz Ryd( 3d) 0.00335 1.83839 78 O 8 dyz Ryd( 3d) 0.00102 1.80652 79 O 8 dx2y2 Ryd( 3d) 0.00430 2.09408 80 O 8 dz2 Ryd( 3d) 0.00136 2.00675 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.35817 1.99917 4.34856 0.01044 6.35817 H 2 0.22071 0.00000 0.77742 0.00187 0.77929 H 3 0.23304 0.00000 0.76578 0.00118 0.76696 C 4 -0.33245 1.99907 4.31796 0.01542 6.33245 H 5 0.24794 0.00000 0.75006 0.00200 0.75206 C 6 0.36351 1.99945 3.60572 0.03131 5.63649 H 7 0.14068 0.00000 0.85542 0.00390 0.85932 O 8 -0.51527 1.99982 6.49561 0.01984 8.51527 ======================================================================= * Total * 0.00000 7.99751 21.91653 0.08596 30.00000 Natural Population -------------------------------------------------------- Core 7.99751 ( 99.9689% of 8) Valence 21.91653 ( 99.6206% of 22) Natural Minimal Basis 29.91404 ( 99.7135% of 30) Natural Rydberg Basis 0.08596 ( 0.2865% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 3.28)3p( 0.01) H 2 1S( 0.78) H 3 1S( 0.77) C 4 [core]2S( 1.03)2p( 3.29)3p( 0.01) H 5 1S( 0.75) C 6 [core]2S( 0.94)2p( 2.66)3S( 0.01)3p( 0.02)3d( 0.01) H 7 1S( 0.86) O 8 [core]2S( 1.71)2p( 4.79)3d( 0.01) 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 28.30885 1.69115 4 9 0 2 3 3 0.90 2(2) 1.90 28.73716 1.26284 4 8 0 3 2 2 0.90 3(3) 1.90 28.73716 1.26284 4 8 0 3 2 2 0.90 4(1) 1.80 29.65457 0.34543 4 9 0 2 0 1 0.10 5(2) 1.80 29.65457 0.34543 4 9 0 2 0 1 0.10 6(1) 1.70 29.65457 0.34543 4 9 0 2 0 1 0.10 7(2) 1.70 29.65457 0.34543 4 9 0 2 0 1 0.10 8(1) 1.60 29.65457 0.34543 4 9 0 2 0 1 0.10 9(2) 1.60 29.65457 0.34543 4 9 0 2 0 1 0.10 10(1) 1.50 29.65457 0.34543 4 9 0 2 0 1 0.10 11(2) 1.50 29.65457 0.34543 4 9 0 2 0 1 0.10 12(1) 1.80 29.65457 0.34543 4 9 0 2 0 1 0.10 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99752 ( 99.969% of 8) Valence Lewis 21.65705 ( 98.441% of 22) ================== ============================ Total Lewis 29.65457 ( 98.849% of 30) ----------------------------------------------------- Valence non-Lewis 0.29867 ( 0.996% of 30) Rydberg non-Lewis 0.04675 ( 0.156% of 30) ================== ============================ Total non-Lewis 0.34543 ( 1.151% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98611) BD ( 1) C 1 - H 2 ( 61.19%) 0.7822* C 1 s( 30.07%)p 2.32( 69.88%)d 0.00( 0.05%) -0.0002 0.5483 0.0100 0.0006 0.6985 0.0139 -0.4587 0.0179 0.0000 0.0000 -0.0169 0.0000 0.0000 0.0055 -0.0117 ( 38.81%) 0.6230* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0030 -0.0191 0.0123 0.0000 2. (1.98737) BD ( 1) C 1 - H 3 ( 61.66%) 0.7852* C 1 s( 30.86%)p 2.24( 69.10%)d 0.00( 0.04%) -0.0002 0.5555 0.0060 -0.0006 0.1051 0.0148 0.8244 -0.0044 0.0000 0.0000 0.0030 0.0000 0.0000 -0.0171 -0.0112 ( 38.34%) 0.6192* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0027 -0.0229 0.0000 3. (1.99176) BD ( 1) C 1 - C 4 ( 49.27%) 0.7019* C 1 s( 39.08%)p 1.56( 60.88%)d 0.00( 0.04%) 0.0001 0.6248 -0.0187 0.0001 -0.7061 -0.0335 -0.3302 -0.0055 0.0000 0.0000 0.0145 0.0000 0.0000 0.0104 -0.0106 ( 50.73%) 0.7122* C 4 s( 38.08%)p 1.63( 61.89%)d 0.00( 0.04%) -0.0001 0.6165 -0.0255 0.0004 0.7068 0.0194 0.3435 0.0302 0.0000 0.0000 0.0114 0.0000 0.0000 0.0117 -0.0094 4. (1.89537) BD ( 2) C 1 - C 4 ( 47.86%) 0.6918* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0298 0.0000 -0.0238 -0.0130 0.0000 0.0000 ( 52.14%) 0.7221* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0255 0.0000 0.0247 0.0024 0.0000 0.0000 5. (1.97904) BD ( 1) C 4 - H 5 ( 62.63%) 0.7914* C 4 s( 30.47%)p 2.28( 69.49%)d 0.00( 0.04%) 0.0004 -0.5518 -0.0163 0.0018 0.7004 -0.0109 -0.4519 0.0070 0.0000 0.0000 0.0143 0.0000 0.0000 -0.0072 0.0109 ( 37.37%) 0.6113* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0033 -0.0193 0.0122 0.0000 6. (1.98759) BD ( 1) C 4 - C 6 ( 52.08%) 0.7217* C 4 s( 31.49%)p 2.17( 68.46%)d 0.00( 0.05%) 0.0000 -0.5611 -0.0016 -0.0006 0.0888 0.0176 0.8224 0.0067 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0180 0.0117 ( 47.92%) 0.6922* C 6 s( 36.91%)p 1.71( 63.03%)d 0.00( 0.06%) -0.0002 -0.6075 -0.0036 -0.0008 -0.0394 0.0036 -0.7929 -0.0056 0.0000 0.0000 -0.0031 0.0000 0.0000 0.0220 0.0079 7. (1.98829) BD ( 1) C 6 - H 7 ( 58.92%) 0.7676* C 6 s( 31.71%)p 2.15( 68.23%)d 0.00( 0.06%) -0.0003 0.5622 0.0321 0.0016 0.6823 -0.0289 -0.4646 -0.0080 0.0000 0.0000 -0.0190 0.0000 0.0000 0.0126 -0.0092 ( 41.08%) 0.6409* H 7 s( 99.95%)p 0.00( 0.05%) 0.9996 0.0125 -0.0193 0.0132 0.0000 8. (1.99772) BD ( 1) C 6 - O 8 ( 34.21%) 0.5849* C 6 s( 31.48%)p 2.17( 68.41%)d 0.00( 0.12%) 0.0000 -0.5575 0.0629 0.0052 0.7251 0.0594 0.3905 0.0478 0.0000 0.0000 -0.0265 0.0000 0.0000 -0.0178 0.0129 ( 65.79%) 0.8111* O 8 s( 41.56%)p 1.40( 58.06%)d 0.01( 0.38%) 0.0000 -0.6443 0.0196 0.0002 -0.6728 0.0119 -0.3576 0.0034 0.0000 0.0000 -0.0467 0.0000 0.0000 -0.0290 0.0278 9. (1.97341) BD ( 2) C 6 - O 8 ( 34.64%) 0.5886* C 6 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0329 0.0000 -0.0356 -0.0152 0.0000 0.0000 ( 65.36%) 0.8084* O 8 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0113 0.0000 0.0502 0.0280 0.0000 0.0000 10. (1.99918) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99907) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99945) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99982) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.98376) LP ( 1) O 8 s( 58.42%)p 0.71( 41.53%)d 0.00( 0.05%) -0.0004 0.7643 0.0107 0.0001 -0.5632 -0.0003 -0.3132 -0.0003 0.0000 0.0000 -0.0154 0.0000 0.0000 -0.0091 0.0129 15. (1.88664) LP ( 2) O 8 s( 0.01%)p99.99( 99.77%)d16.49( 0.22%) 0.0000 0.0094 0.0066 0.0007 -0.4756 -0.0049 0.8783 0.0110 0.0000 0.0000 0.0246 0.0000 0.0000 -0.0397 -0.0004 16. (0.00387) RY*( 1) C 1 s( 1.08%)p85.89( 92.49%)d 5.98( 6.44%) 0.0000 -0.0045 0.1013 0.0220 -0.0104 -0.2597 0.0178 0.9257 0.0000 0.0000 -0.1655 0.0000 0.0000 0.1923 0.0013 17. (0.00099) RY*( 2) C 1 s( 13.86%)p 6.18( 85.71%)d 0.03( 0.43%) 0.0000 0.0040 0.3701 -0.0406 -0.0437 0.9008 -0.0157 0.2084 0.0000 0.0000 -0.0443 0.0000 0.0000 -0.0156 -0.0455 18. (0.00015) RY*( 3) C 1 s( 0.00%)p 1.00( 95.25%)d 0.05( 4.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0245 0.9756 0.0000 -0.0849 -0.2008 0.0000 0.0000 19. (0.00001) RY*( 4) C 1 s( 99.80%)p 0.00( 0.19%)d 0.00( 0.00%) 20. (0.00001) RY*( 5) C 1 s( 85.05%)p 0.18( 14.95%)d 0.00( 0.00%) 21. (0.00001) RY*( 6) C 1 s( 0.13%)p23.18( 2.96%)d99.99( 96.91%) 22. (0.00001) RY*( 7) C 1 s( 0.02%)p99.99( 3.64%)d99.99( 96.33%) 23. (0.00001) RY*( 8) C 1 s( 0.05%)p 3.72( 0.20%)d99.99( 99.75%) 24. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 25. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 4.02%)d23.87( 95.98%) 26. (0.00129) RY*( 1) H 2 s( 99.81%)p 0.00( 0.19%) -0.0035 0.9991 -0.0399 -0.0162 0.0000 27. (0.00011) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00006) RY*( 3) H 2 s( 0.15%)p99.99( 99.85%) 29. (0.00001) RY*( 4) H 2 s( 0.09%)p99.99( 99.91%) 30. (0.00060) RY*( 1) H 3 s( 98.23%)p 0.02( 1.77%) -0.0014 0.9911 -0.1330 0.0005 0.0000 31. (0.00010) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 32. (0.00005) RY*( 3) H 3 s( 1.77%)p55.60( 98.23%) 33. (0.00002) RY*( 4) H 3 s( 0.05%)p99.99( 99.95%) 34. (0.00514) RY*( 1) C 4 s( 3.62%)p26.11( 94.45%)d 0.53( 1.93%) 0.0000 0.0106 0.1895 0.0124 0.0162 -0.9517 0.0297 -0.1937 0.0000 0.0000 0.1248 0.0000 0.0000 -0.0586 -0.0178 35. (0.00379) RY*( 2) C 4 s( 1.10%)p84.27( 92.62%)d 5.71( 6.28%) 0.0000 0.0094 0.1043 -0.0051 0.0290 0.1814 0.0026 -0.9447 0.0000 0.0000 -0.1530 0.0000 0.0000 0.1983 0.0034 36. (0.00079) RY*( 3) C 4 s( 84.64%)p 0.04( 3.70%)d 0.14( 11.65%) 0.0000 0.0023 0.9194 0.0344 0.0286 0.1252 -0.0004 0.1433 0.0000 0.0000 -0.3032 0.0000 0.0000 -0.1519 -0.0395 37. (0.00044) RY*( 4) C 4 s( 0.00%)p 1.00( 48.36%)d 1.07( 51.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0294 0.6948 0.0000 -0.4147 -0.5869 0.0000 0.0000 38. (0.00006) RY*( 5) C 4 s( 76.71%)p 0.01( 0.85%)d 0.29( 22.43%) 39. (0.00004) RY*( 6) C 4 s( 3.45%)p 1.06( 3.64%)d26.94( 92.91%) 40. (0.00001) RY*( 7) C 4 s( 17.05%)p 0.01( 0.15%)d 4.86( 82.80%) 41. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 41.62%)d 1.40( 58.38%) 42. (0.00000) RY*( 9) C 4 s( 13.39%)p 0.35( 4.73%)d 6.11( 81.87%) 43. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 10.08%)d 8.92( 89.92%) 44. (0.00144) RY*( 1) H 5 s( 99.99%)p 0.00( 0.01%) -0.0035 0.9999 0.0111 -0.0018 0.0000 45. (0.00009) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 46. (0.00007) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 47. (0.00001) RY*( 4) H 5 s( 0.06%)p99.99( 99.94%) 48. (0.01274) RY*( 1) C 6 s( 12.63%)p 6.80( 85.89%)d 0.12( 1.48%) 0.0000 0.0589 0.3441 -0.0665 -0.0524 0.8016 -0.0455 0.4598 0.0000 0.0000 0.1108 0.0000 0.0000 -0.0473 -0.0178 49. (0.00371) RY*( 2) C 6 s( 29.71%)p 0.18( 5.29%)d 2.19( 65.00%) 0.0000 0.0015 0.5451 0.0014 -0.0417 -0.0042 0.0198 -0.2253 0.0000 0.0000 -0.4627 0.0000 0.0000 0.6595 -0.0304 50. (0.00214) RY*( 3) C 6 s( 21.83%)p 3.17( 69.16%)d 0.41( 9.01%) 0.0000 -0.0020 0.4670 0.0136 -0.0429 -0.5546 -0.0120 0.6181 0.0000 0.0000 -0.1283 0.0000 0.0000 -0.2693 0.0333 51. (0.00102) RY*( 4) C 6 s( 0.00%)p 1.00( 5.59%)d16.89( 94.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0404 0.2329 0.0000 0.5856 0.7753 0.0000 0.0000 52. (0.00028) RY*( 5) C 6 s( 29.97%)p 1.18( 35.29%)d 1.16( 34.74%) 0.0000 -0.0054 0.5438 -0.0629 -0.0196 0.0485 -0.0098 -0.5917 0.0000 0.0000 0.1129 0.0000 0.0000 -0.5756 -0.0585 53. (0.00006) RY*( 6) C 6 s( 68.37%)p 0.00( 0.17%)d 0.46( 31.47%) 54. (0.00003) RY*( 7) C 6 s( 13.37%)p 0.33( 4.37%)d 6.15( 82.26%) 55. (0.00000) RY*( 8) C 6 s( 0.00%)p 1.00( 94.52%)d 0.06( 5.48%) 56. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 57. (0.00000) RY*(10) C 6 s( 24.03%)p 0.01( 0.16%)d 3.15( 75.81%) 58. (0.00341) RY*( 1) H 7 s( 99.60%)p 0.00( 0.40%) -0.0115 0.9979 0.0081 -0.0631 0.0000 59. (0.00005) RY*( 2) H 7 s( 0.34%)p99.99( 99.66%) 60. (0.00004) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00002) RY*( 4) H 7 s( 0.12%)p99.99( 99.88%) 62. (0.00321) RY*( 1) O 8 s( 0.65%)p99.99( 99.20%)d 0.22( 0.15%) 0.0000 -0.0009 0.0801 -0.0093 0.0075 -0.4860 -0.0118 0.8693 0.0000 0.0000 -0.0036 0.0000 0.0000 -0.0369 0.0089 63. (0.00040) RY*( 2) O 8 s( 0.00%)p 1.00( 97.95%)d 0.02( 2.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0125 0.9896 0.0000 0.0489 -0.1344 0.0000 0.0000 64. (0.00035) RY*( 3) O 8 s( 35.67%)p 1.21( 43.04%)d 0.60( 21.29%) 0.0000 0.0187 0.5890 -0.0969 0.0433 0.5979 0.0187 0.2658 0.0000 0.0000 -0.3629 0.0000 0.0000 -0.2316 0.1661 65. (0.00007) RY*( 4) O 8 s( 57.04%)p 0.02( 1.41%)d 0.73( 41.56%) 66. (0.00002) RY*( 5) O 8 s( 61.58%)p 0.29( 18.11%)d 0.33( 20.31%) 67. (0.00001) RY*( 6) O 8 s( 17.91%)p 2.07( 37.05%)d 2.52( 45.04%) 68. (0.00000) RY*( 7) O 8 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 69. (0.00000) RY*( 8) O 8 s( 0.00%)p 1.00( 1.89%)d51.97( 98.11%) 70. (0.00000) RY*( 9) O 8 s( 26.62%)p 0.07( 1.76%)d 2.69( 71.61%) 71. (0.00000) RY*(10) O 8 s( 0.55%)p 0.12( 0.07%)d99.99( 99.38%) 72. (0.01136) BD*( 1) C 1 - H 2 ( 38.81%) 0.6230* C 1 s( 30.07%)p 2.32( 69.88%)d 0.00( 0.05%) 0.0002 -0.5483 -0.0100 -0.0006 -0.6985 -0.0139 0.4587 -0.0179 0.0000 0.0000 0.0169 0.0000 0.0000 -0.0055 0.0117 ( 61.19%) -0.7822* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0030 0.0191 -0.0123 0.0000 73. (0.00684) BD*( 1) C 1 - H 3 ( 38.34%) 0.6192* C 1 s( 30.86%)p 2.24( 69.10%)d 0.00( 0.04%) 0.0002 -0.5555 -0.0060 0.0006 -0.1051 -0.0148 -0.8244 0.0044 0.0000 0.0000 -0.0030 0.0000 0.0000 0.0171 0.0112 ( 61.66%) -0.7852* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0027 0.0229 0.0000 74. (0.00844) BD*( 1) C 1 - C 4 ( 50.73%) 0.7122* C 1 s( 39.08%)p 1.56( 60.88%)d 0.00( 0.04%) 0.0001 0.6248 -0.0187 0.0001 -0.7061 -0.0335 -0.3302 -0.0055 0.0000 0.0000 0.0145 0.0000 0.0000 0.0104 -0.0106 ( 49.27%) -0.7019* C 4 s( 38.08%)p 1.63( 61.89%)d 0.00( 0.04%) -0.0001 0.6165 -0.0255 0.0004 0.7068 0.0194 0.3435 0.0302 0.0000 0.0000 0.0114 0.0000 0.0000 0.0117 -0.0094 75. (0.02596) BD*( 2) C 1 - C 4 ( 52.14%) 0.7221* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0298 0.0000 -0.0238 -0.0130 0.0000 0.0000 ( 47.86%) -0.6918* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0255 0.0000 0.0247 0.0024 0.0000 0.0000 76. (0.01751) BD*( 1) C 4 - H 5 ( 37.37%) 0.6113* C 4 s( 30.47%)p 2.28( 69.49%)d 0.00( 0.04%) -0.0004 0.5518 0.0163 -0.0018 -0.7004 0.0109 0.4519 -0.0070 0.0000 0.0000 -0.0143 0.0000 0.0000 0.0072 -0.0109 ( 62.63%) -0.7914* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0033 0.0193 -0.0122 0.0000 77. (0.05537) BD*( 1) C 4 - C 6 ( 47.92%) 0.6922* C 4 s( 31.49%)p 2.17( 68.46%)d 0.00( 0.05%) 0.0000 0.5611 0.0016 0.0006 -0.0888 -0.0176 -0.8224 -0.0067 0.0000 0.0000 0.0021 0.0000 0.0000 -0.0180 -0.0117 ( 52.08%) -0.7217* C 6 s( 36.91%)p 1.71( 63.03%)d 0.00( 0.06%) 0.0002 0.6075 0.0036 0.0008 0.0394 -0.0036 0.7929 0.0056 0.0000 0.0000 0.0031 0.0000 0.0000 -0.0220 -0.0079 78. (0.06628) BD*( 1) C 6 - H 7 ( 41.08%) 0.6409* C 6 s( 31.71%)p 2.15( 68.23%)d 0.00( 0.06%) 0.0003 -0.5622 -0.0321 -0.0016 -0.6823 0.0289 0.4646 0.0080 0.0000 0.0000 0.0190 0.0000 0.0000 -0.0126 0.0092 ( 58.92%) -0.7676* H 7 s( 99.95%)p 0.00( 0.05%) -0.9996 -0.0125 0.0193 -0.0132 0.0000 79. (0.00401) BD*( 1) C 6 - O 8 ( 65.79%) 0.8111* C 6 s( 31.48%)p 2.17( 68.41%)d 0.00( 0.12%) 0.0000 -0.5575 0.0629 0.0052 0.7251 0.0594 0.3905 0.0478 0.0000 0.0000 -0.0265 0.0000 0.0000 -0.0178 0.0129 ( 34.21%) -0.5849* O 8 s( 41.56%)p 1.40( 58.06%)d 0.01( 0.38%) 0.0000 -0.6443 0.0196 0.0002 -0.6728 0.0119 -0.3576 0.0034 0.0000 0.0000 -0.0467 0.0000 0.0000 -0.0290 0.0278 80. (0.10291) BD*( 2) C 6 - O 8 ( 65.36%) 0.8084* C 6 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0329 0.0000 -0.0356 -0.0152 0.0000 0.0000 ( 34.64%) -0.5886* O 8 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0113 0.0000 0.0502 0.0280 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 90.0 326.4 90.0 328.3 1.9 -- -- -- 2. BD ( 1) C 1 - H 3 90.0 83.1 90.0 81.7 1.4 -- -- -- 3. BD ( 1) C 1 - C 4 90.0 205.4 -- -- -- 90.0 27.2 1.8 4. BD ( 2) C 1 - C 4 90.0 205.4 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) C 4 - C 6 90.0 264.3 90.0 262.7 1.6 90.0 87.4 3.1 7. BD ( 1) C 6 - H 7 90.0 329.8 90.0 324.1 5.6 -- -- -- 9. BD ( 2) C 6 - O 8 90.0 208.5 0.0 0.0 90.0 0.0 0.0 90.0 14. LP ( 1) O 8 -- -- 90.0 209.1 -- -- -- -- 15. LP ( 2) O 8 -- -- 90.0 118.4 -- -- -- -- 80. BD*( 2) C 6 - O 8 90.0 208.5 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) C 1 - H 2 / 35. RY*( 2) C 4 1.96 1.53 0.049 1. BD ( 1) C 1 - H 2 / 74. BD*( 1) C 1 - C 4 0.97 1.19 0.030 1. BD ( 1) C 1 - H 2 / 76. BD*( 1) C 4 - H 5 4.97 1.02 0.063 2. BD ( 1) C 1 - H 3 / 34. RY*( 1) C 4 1.22 1.45 0.038 2. BD ( 1) C 1 - H 3 / 35. RY*( 2) C 4 0.98 1.53 0.035 2. BD ( 1) C 1 - H 3 / 74. BD*( 1) C 1 - C 4 1.12 1.19 0.033 2. BD ( 1) C 1 - H 3 / 77. BD*( 1) C 4 - C 6 4.96 0.99 0.063 3. BD ( 1) C 1 - C 4 / 48. RY*( 1) C 6 0.55 1.53 0.026 3. BD ( 1) C 1 - C 4 / 50. RY*( 3) C 6 1.30 1.78 0.043 3. BD ( 1) C 1 - C 4 / 72. BD*( 1) C 1 - H 2 0.76 1.22 0.027 3. BD ( 1) C 1 - C 4 / 73. BD*( 1) C 1 - H 3 0.89 1.23 0.030 3. BD ( 1) C 1 - C 4 / 76. BD*( 1) C 4 - H 5 1.62 1.23 0.040 3. BD ( 1) C 1 - C 4 / 77. BD*( 1) C 4 - C 6 1.10 1.21 0.033 3. BD ( 1) C 1 - C 4 / 79. BD*( 1) C 6 - O 8 1.50 1.37 0.041 4. BD ( 2) C 1 - C 4 / 51. RY*( 4) C 6 0.52 2.37 0.032 4. BD ( 2) C 1 - C 4 / 75. BD*( 2) C 1 - C 4 0.58 0.31 0.012 4. BD ( 2) C 1 - C 4 / 80. BD*( 2) C 6 - O 8 20.65 0.30 0.070 5. BD ( 1) C 4 - H 5 / 16. RY*( 1) C 1 0.99 1.60 0.036 5. BD ( 1) C 4 - H 5 / 48. RY*( 1) C 6 0.70 1.30 0.027 5. BD ( 1) C 4 - H 5 / 72. BD*( 1) C 1 - H 2 3.93 0.99 0.056 5. BD ( 1) C 4 - H 5 / 74. BD*( 1) C 1 - C 4 1.44 1.18 0.037 5. BD ( 1) C 4 - H 5 / 78. BD*( 1) C 6 - H 7 2.23 0.94 0.041 6. BD ( 1) C 4 - C 6 / 16. RY*( 1) C 1 1.63 1.74 0.048 6. BD ( 1) C 4 - C 6 / 62. RY*( 1) O 8 1.32 1.81 0.044 6. BD ( 1) C 4 - C 6 / 73. BD*( 1) C 1 - H 3 2.68 1.14 0.049 6. BD ( 1) C 4 - C 6 / 74. BD*( 1) C 1 - C 4 1.93 1.32 0.045 7. BD ( 1) C 6 - H 7 / 34. RY*( 1) C 4 1.29 1.45 0.039 7. BD ( 1) C 6 - H 7 / 62. RY*( 1) O 8 1.51 1.68 0.045 7. BD ( 1) C 6 - H 7 / 76. BD*( 1) C 4 - H 5 2.92 1.01 0.049 8. BD ( 1) C 6 - O 8 / 34. RY*( 1) C 4 0.85 1.97 0.037 8. BD ( 1) C 6 - O 8 / 48. RY*( 1) C 6 1.29 1.83 0.044 8. BD ( 1) C 6 - O 8 / 74. BD*( 1) C 1 - C 4 0.88 1.71 0.035 8. BD ( 1) C 6 - O 8 / 77. BD*( 1) C 4 - C 6 0.52 1.51 0.025 9. BD ( 2) C 6 - O 8 / 75. BD*( 2) C 1 - C 4 6.56 0.40 0.046 10. CR ( 1) C 1 / 26. RY*( 1) H 2 0.51 10.69 0.066 10. CR ( 1) C 1 / 34. RY*( 1) C 4 2.79 10.99 0.156 10. CR ( 1) C 1 / 74. BD*( 1) C 1 - C 4 0.85 10.72 0.085 10. CR ( 1) C 1 / 76. BD*( 1) C 4 - H 5 0.90 10.55 0.087 10. CR ( 1) C 1 / 77. BD*( 1) C 4 - C 6 0.80 10.53 0.083 11. CR ( 1) C 4 / 17. RY*( 2) C 1 2.58 10.72 0.148 11. CR ( 1) C 4 / 52. RY*( 5) C 6 0.67 11.71 0.079 11. CR ( 1) C 4 / 72. BD*( 1) C 1 - H 2 0.66 10.53 0.075 11. CR ( 1) C 4 / 73. BD*( 1) C 1 - H 3 0.69 10.54 0.076 11. CR ( 1) C 4 / 74. BD*( 1) C 1 - C 4 0.90 10.71 0.088 12. CR ( 1) C 6 / 35. RY*( 2) C 4 1.02 11.14 0.095 12. CR ( 1) C 6 / 74. BD*( 1) C 1 - C 4 0.57 10.80 0.070 13. CR ( 1) O 8 / 48. RY*( 1) C 6 4.90 19.66 0.278 14. LP ( 1) O 8 / 48. RY*( 1) C 6 11.87 1.46 0.117 14. LP ( 1) O 8 / 77. BD*( 1) C 4 - C 6 1.52 1.14 0.037 14. LP ( 1) O 8 / 78. BD*( 1) C 6 - H 7 1.19 1.10 0.033 15. LP ( 2) O 8 / 49. RY*( 2) C 6 1.90 2.42 0.062 15. LP ( 2) O 8 / 52. RY*( 5) C 6 0.83 1.90 0.036 15. LP ( 2) O 8 / 58. RY*( 1) H 7 0.67 0.88 0.022 15. LP ( 2) O 8 / 77. BD*( 1) C 4 - C 6 19.04 0.71 0.105 15. LP ( 2) O 8 / 78. BD*( 1) C 6 - H 7 22.22 0.67 0.110 80. BD*( 2) C 6 - O 8 / 55. RY*( 8) C 6 0.95 0.64 0.097 80. BD*( 2) C 6 - O 8 / 63. RY*( 2) O 8 0.51 0.99 0.088 80. BD*( 2) C 6 - O 8 / 75. BD*( 2) C 1 - C 4 25.21 0.02 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H4O) 1. BD ( 1) C 1 - H 2 1.98611 -0.54657 76(v),35(v),74(g) 2. BD ( 1) C 1 - H 3 1.98737 -0.54793 77(v),34(v),74(g),35(v) 3. BD ( 1) C 1 - C 4 1.99176 -0.76384 76(g),79(v),50(v),77(g) 73(g),72(g),48(v) 4. BD ( 2) C 1 - C 4 1.89537 -0.29119 80(v),75(g),51(v) 5. BD ( 1) C 4 - H 5 1.97904 -0.53570 72(v),78(v),74(g),16(v) 48(v) 6. BD ( 1) C 4 - C 6 1.98759 -0.67621 73(v),74(g),16(v),62(v) 7. BD ( 1) C 6 - H 7 1.98829 -0.54186 76(v),62(v),34(v) 8. BD ( 1) C 6 - O 8 1.99772 -1.06925 48(g),74(v),34(v),77(g) 9. BD ( 2) C 6 - O 8 1.97341 -0.37739 75(v) 10. CR ( 1) C 1 1.99918 -10.08357 34(v),76(v),74(g),77(v) 26(v) 11. CR ( 1) C 4 1.99907 -10.07190 17(v),74(g),73(v),52(v) 72(v) 12. CR ( 1) C 6 1.99945 -10.15796 35(v),74(v) 13. CR ( 1) O 8 1.99982 -18.89107 48(v) 14. LP ( 1) O 8 1.98376 -0.69271 48(v),77(v),78(v) 15. LP ( 2) O 8 1.88664 -0.26259 78(v),77(v),49(v),52(v) 58(r) 16. RY*( 1) C 1 0.00387 1.06602 17. RY*( 2) C 1 0.00099 0.64770 18. RY*( 3) C 1 0.00015 0.60962 19. RY*( 4) C 1 0.00001 3.88956 20. RY*( 5) C 1 0.00001 1.04714 21. RY*( 6) C 1 0.00001 2.45442 22. RY*( 7) C 1 0.00001 2.46929 23. RY*( 8) C 1 0.00001 2.25197 24. RY*( 9) C 1 0.00000 1.91548 25. RY*( 10) C 1 0.00000 1.80355 26. RY*( 1) H 2 0.00129 0.60999 27. RY*( 2) H 2 0.00011 2.18084 28. RY*( 3) H 2 0.00006 2.35485 29. RY*( 4) H 2 0.00001 2.97742 30. RY*( 1) H 3 0.00060 0.61660 31. RY*( 2) H 3 0.00010 2.18357 32. RY*( 3) H 3 0.00005 2.33380 33. RY*( 4) H 3 0.00002 2.97915 34. RY*( 1) C 4 0.00514 0.90318 35. RY*( 2) C 4 0.00379 0.97875 36. RY*( 3) C 4 0.00079 1.11073 37. RY*( 4) C 4 0.00044 1.28163 38. RY*( 5) C 4 0.00006 3.83475 39. RY*( 6) C 4 0.00004 2.25753 40. RY*( 7) C 4 0.00001 2.53969 41. RY*( 8) C 4 0.00000 1.36913 42. RY*( 9) C 4 0.00000 2.50133 43. RY*( 10) C 4 0.00000 1.74445 44. RY*( 1) H 5 0.00144 0.57847 45. RY*( 2) H 5 0.00009 2.21232 46. RY*( 3) H 5 0.00007 2.49388 47. RY*( 4) H 5 0.00001 2.98906 48. RY*( 1) C 6 0.01274 0.76431 49. RY*( 2) C 6 0.00371 2.15585 50. RY*( 3) C 6 0.00214 1.01917 51. RY*( 4) C 6 0.00102 2.07763 52. RY*( 5) C 6 0.00028 1.63537 53. RY*( 6) C 6 0.00006 3.06727 54. RY*( 7) C 6 0.00003 2.73796 55. RY*( 8) C 6 0.00000 0.65162 56. RY*( 9) C 6 0.00000 1.92634 57. RY*( 10) C 6 0.00000 2.47364 58. RY*( 1) H 7 0.00341 0.61900 59. RY*( 2) H 7 0.00005 2.48649 60. RY*( 3) H 7 0.00004 2.19626 61. RY*( 4) H 7 0.00002 2.97412 62. RY*( 1) O 8 0.00321 1.13683 63. RY*( 2) O 8 0.00040 0.99733 64. RY*( 3) O 8 0.00035 1.61897 65. RY*( 4) O 8 0.00007 2.65550 66. RY*( 5) O 8 0.00002 1.82286 67. RY*( 6) O 8 0.00001 2.49001 68. RY*( 7) O 8 0.00000 1.83255 69. RY*( 8) O 8 0.00000 1.79808 70. RY*( 9) O 8 0.00000 2.27929 71. RY*( 10) O 8 0.00000 1.85065 72. BD*( 1) C 1 - H 2 0.01136 0.45349 73. BD*( 1) C 1 - H 3 0.00684 0.46457 74. BD*( 1) C 1 - C 4 0.00844 0.64009 75. BD*( 2) C 1 - C 4 0.02596 0.02325 76. BD*( 1) C 4 - H 5 0.01751 0.46967 77. BD*( 1) C 4 - C 6 0.05537 0.44503 78. BD*( 1) C 6 - H 7 0.06628 0.40284 79. BD*( 1) C 6 - O 8 0.00401 0.60297 80. BD*( 2) C 6 - O 8 0.10291 0.00818 75(v),55(g),63(g) ------------------------------- Total Lewis 29.65457 ( 98.8486%) Valence non-Lewis 0.29867 ( 0.9956%) Rydberg non-Lewis 0.04675 ( 0.1558%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0013 -0.0012 -0.0008 2.5644 2.6264 12.1236 Low frequencies --- 174.7982 319.8935 572.2323 Diagonal vibrational polarizability: 1.7925743 4.9021439 5.4167578 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 174.7974 319.8935 572.2323 Red. masses -- 3.4591 2.6929 4.8805 Frc consts -- 0.0623 0.1624 0.9416 IR Inten -- 4.0495 9.3935 5.7392 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 -0.03 0.18 0.00 0.20 0.21 0.00 2 1 0.00 0.00 0.36 0.21 0.53 0.00 0.34 0.42 0.00 3 1 0.00 0.00 0.43 -0.45 0.23 0.00 -0.02 0.24 0.00 4 6 0.00 0.00 -0.24 0.14 -0.18 0.00 0.17 0.14 0.00 5 1 0.00 0.00 -0.33 0.04 -0.34 0.00 0.34 0.43 0.00 6 6 0.00 0.00 -0.25 0.06 -0.17 0.00 -0.25 -0.01 0.00 7 1 0.00 0.00 -0.61 -0.08 -0.39 0.00 -0.21 0.06 0.00 8 8 0.00 0.00 0.23 -0.11 0.12 0.00 -0.11 -0.32 0.00 4 5 6 A" A' A" Frequencies -- 611.4102 925.9379 993.5324 Red. masses -- 1.1807 1.5705 1.3339 Frc consts -- 0.2600 0.7933 0.7758 IR Inten -- 7.1864 21.1322 35.0894 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.13 0.00 0.00 0.00 0.16 2 1 0.00 0.00 -0.51 -0.35 -0.41 0.00 0.00 0.00 -0.68 3 1 0.00 0.00 0.65 0.71 0.05 0.00 0.00 0.00 -0.70 4 6 0.00 0.00 -0.12 -0.01 0.09 0.00 0.00 0.00 -0.03 5 1 0.00 0.00 0.35 -0.20 -0.20 0.00 0.00 0.00 -0.03 6 6 0.00 0.00 0.03 0.05 -0.14 0.00 0.00 0.00 -0.04 7 1 0.00 0.00 0.43 -0.03 -0.27 0.00 0.00 0.00 0.13 8 8 0.00 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 0.01 7 8 9 A" A" A' Frequencies -- 1023.3898 1043.1723 1174.3600 Red. masses -- 1.6264 1.1817 1.9964 Frc consts -- 1.0036 0.7576 1.6222 IR Inten -- 7.3269 7.5960 36.7418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.01 -0.07 0.00 2 1 0.00 0.00 -0.16 0.00 0.00 0.46 0.15 0.19 0.00 3 1 0.00 0.00 0.23 0.00 0.00 -0.30 -0.28 -0.03 0.00 4 6 0.00 0.00 0.15 0.00 0.00 -0.02 -0.09 0.16 0.00 5 1 0.00 0.00 -0.66 0.00 0.00 0.64 0.30 0.78 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 -0.12 0.10 -0.20 0.00 7 1 0.00 0.00 0.66 0.00 0.00 0.51 0.06 -0.26 0.00 8 8 0.00 0.00 0.04 0.00 0.00 0.03 -0.01 0.03 0.00 10 11 12 A' A' A' Frequencies -- 1301.2538 1402.2320 1465.5397 Red. masses -- 1.4907 1.1927 1.2217 Frc consts -- 1.4872 1.3818 1.5460 IR Inten -- 2.5607 6.3800 9.8727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.06 0.00 -0.02 -0.02 0.00 -0.03 0.00 0.00 2 1 -0.39 -0.35 0.00 -0.21 -0.28 0.00 0.28 0.45 0.00 3 1 0.12 0.02 0.00 -0.40 0.01 0.00 0.60 -0.06 0.00 4 6 0.10 -0.12 0.00 0.06 0.06 0.00 -0.07 -0.08 0.00 5 1 0.56 0.58 0.00 -0.02 -0.07 0.00 0.09 0.18 0.00 6 6 -0.02 0.02 0.00 -0.02 0.06 0.00 -0.03 0.05 0.00 7 1 0.04 0.12 0.00 -0.48 -0.68 0.00 -0.33 -0.42 0.00 8 8 0.01 0.01 0.00 0.06 -0.01 0.00 0.06 0.01 0.00 13 14 15 A' A' A' Frequencies -- 1697.5489 1803.1393 2888.8804 Red. masses -- 4.1422 9.5351 1.0839 Frc consts -- 7.0327 18.2656 5.3299 IR Inten -- 2.4019 208.8998 102.5772 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.17 0.00 0.03 0.01 0.00 0.00 0.00 0.00 2 1 -0.11 -0.56 0.00 -0.02 -0.06 0.00 0.00 0.01 0.00 3 1 -0.40 0.30 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 4 6 -0.31 -0.21 0.00 -0.09 -0.06 0.00 0.00 0.00 0.00 5 1 -0.01 0.35 0.00 0.12 0.23 0.00 -0.01 0.00 0.00 6 6 -0.04 -0.01 0.00 0.58 0.38 0.00 -0.07 0.05 0.00 7 1 -0.10 -0.11 0.00 -0.01 -0.48 0.00 0.85 -0.52 0.00 8 8 0.06 0.04 0.00 -0.40 -0.22 0.00 0.00 0.00 0.00 16 17 18 A' A' A' Frequencies -- 3153.1348 3192.7103 3247.0921 Red. masses -- 1.0602 1.0943 1.1152 Frc consts -- 6.2103 6.5720 6.9280 IR Inten -- 5.3955 2.3646 6.9182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.00 0.02 -0.01 0.00 0.03 -0.09 0.00 2 1 0.67 -0.45 0.00 -0.14 0.10 0.00 -0.46 0.30 0.00 3 1 0.06 0.57 0.00 0.01 0.07 0.00 0.10 0.81 0.00 4 6 0.00 0.01 0.00 -0.07 0.04 0.00 0.01 -0.01 0.00 5 1 0.09 -0.06 0.00 0.83 -0.53 0.00 -0.14 0.09 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Molecular mass: 56.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 37.62570 389.64708 427.27277 X 0.62477 0.78081 0.00000 Y 0.78081 -0.62477 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.30199 0.22229 0.20271 Rotational constants (GHZ): 47.96566 4.63173 4.22386 Zero-point vibrational energy 161437.6 (Joules/Mol) 38.58451 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 251.49 460.25 823.31 879.68 1332.22 (Kelvin) 1429.47 1472.43 1500.89 1689.64 1872.21 2017.50 2108.58 2442.39 2594.31 4156.45 4536.65 4593.59 4671.84 Zero-point correction= 0.061488 (Hartree/Particle) Thermal correction to Energy= 0.065846 Thermal correction to Enthalpy= 0.066790 Thermal correction to Gibbs Free Energy= 0.035209 Sum of electronic and zero-point Energies= -191.856527 Sum of electronic and thermal Energies= -191.852169 Sum of electronic and thermal Enthalpies= -191.851225 Sum of electronic and thermal Free Energies= -191.882806 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.319 13.726 66.467 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.991 Rotational 0.889 2.981 23.353 Vibrational 39.541 7.764 5.123 Vibration 1 0.627 1.873 2.383 Vibration 2 0.706 1.635 1.311 Vibration 3 0.928 1.091 0.500 Vibration 4 0.971 1.008 0.430 Q Log10(Q) Ln(Q) Total Bot 0.638243D-16 -16.195014 -37.290398 Total V=0 0.122347D+13 12.087594 27.832713 Vib (Bot) 0.136668D-27 -27.864333 -64.159999 Vib (Bot) 1 0.115108D+01 0.061107 0.140704 Vib (Bot) 2 0.587678D+00 -0.230860 -0.531576 Vib (Bot) 3 0.268363D+00 -0.571278 -1.315415 Vib (Bot) 4 0.241352D+00 -0.617350 -1.421500 Vib (V=0) 0.261984D+01 0.418275 0.963113 Vib (V=0) 1 0.175499D+01 0.244274 0.562462 Vib (V=0) 2 0.127160D+01 0.104350 0.240276 Vib (V=0) 3 0.106747D+01 0.028354 0.065288 Vib (V=0) 4 0.105520D+01 0.023336 0.053733 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164832D+08 7.217042 16.617854 Rotational 0.283320D+05 4.452277 10.251747 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045423 -0.000020942 0.000000000 2 1 -0.000004543 0.000012960 0.000000000 3 1 -0.000009205 -0.000008399 0.000000000 4 6 -0.000007958 0.000108131 0.000000000 5 1 0.000001416 -0.000047313 0.000000000 6 6 -0.000001202 -0.000119040 0.000000000 7 1 -0.000040198 0.000077988 0.000000000 8 8 0.000016268 -0.000003385 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119040 RMS 0.000040305 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090930 RMS 0.000032320 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00706 0.02166 0.03059 0.04304 0.07654 Eigenvalues --- 0.09934 0.10683 0.11418 0.14134 0.16386 Eigenvalues --- 0.22503 0.29906 0.31121 0.35883 0.36115 Eigenvalues --- 0.36553 0.62554 0.86625 Angle between quadratic step and forces= 23.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056453 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.14D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05598 -0.00001 0.00000 -0.00004 -0.00004 2.05594 R2 2.05053 0.00001 0.00000 0.00003 0.00003 2.05056 R3 2.52737 0.00000 0.00000 0.00003 0.00003 2.52740 R4 2.05441 -0.00004 0.00000 -0.00014 -0.00014 2.05427 R5 2.78748 -0.00003 0.00000 -0.00006 -0.00006 2.78743 R6 2.10534 -0.00009 0.00000 -0.00029 -0.00029 2.10505 R7 2.29684 0.00001 0.00000 0.00002 0.00002 2.29685 A1 2.03638 0.00000 0.00000 -0.00006 -0.00006 2.03633 A2 2.11145 -0.00001 0.00000 -0.00011 -0.00011 2.11134 A3 2.13535 0.00001 0.00000 0.00016 0.00016 2.13552 A4 2.13606 0.00002 0.00000 0.00007 0.00007 2.13613 A5 2.11379 -0.00009 0.00000 -0.00065 -0.00065 2.11314 A6 2.03333 0.00007 0.00000 0.00058 0.00058 2.03391 A7 1.99883 -0.00001 0.00000 -0.00018 -0.00018 1.99865 A8 2.16789 0.00002 0.00000 0.00023 0.00023 2.16812 A9 2.11647 -0.00001 0.00000 -0.00005 -0.00005 2.11642 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001406 0.001800 YES RMS Displacement 0.000565 0.001200 YES Predicted change in Energy=-7.295061D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0851 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3374 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0871 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4751 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1141 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.2154 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.6762 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9773 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.3466 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.3874 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.1113 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 116.5012 -DE/DX = 0.0001 ! ! A7 A(4,6,7) 114.5242 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.2107 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.265 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-131|Freq|RB3LYP|6-31G(d,p)|C3H4O1|EZP16|08- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Title Card Required||0,1|C,-5.116364015,-1.1209239215,-0 .13486892|H,-4.5831929812,-2.069302854,-0.13486892|H,-6.2002804623,-1. 1714370915,-0.13486892|C,-4.4541620845,0.0410573039,-0.13486892|H,-4.9 634439259,1.0015380841,-0.13486892|C,-2.9795501236,0.0779442152,-0.134 86892|H,-2.4919094617,-0.9237664564,-0.13486892|O,-2.3215364759,1.0998 519703,-0.13486892||Version=EM64W-G09RevD.01|State=1-A'|HF=-191.918014 8|RMSD=8.351e-010|RMSF=4.031e-005|ZeroPoint=0.0614883|Thermal=0.065845 5|Dipole=-0.8817445,-0.871067,0.|DipoleDeriv=0.1205704,-0.0172925,0.,0 .0887413,0.1443171,0.,0.,0.,-0.2126654,0.0125018,0.0912535,0.,0.042025 9,-0.024155,0.,0.,0.,0.132885,-0.0543187,-0.0097117,0.,0.0074961,0.062 1277,0.,0.,0.,0.1244477,-0.4855701,-0.2778479,0.,-0.1208999,-0.0349971 ,0.,0.,0.,-0.1044656,0.0012735,0.033603,0.,0.0565724,-0.0345143,0.,0., 0.,0.1287225,1.2468997,0.4242503,0.,0.0773923,0.9073481,0.,0.,0.,0.232 3167,-0.0697563,0.0736568,0.,0.1610933,-0.1987239,0.,0.,0.,0.0444661,- 0.7716002,-0.3179115,0.,-0.3124213,-0.8214026,0.,0.,0.,-0.3457069|Pola r=43.7159412,11.5444506,43.5432495,0.,0.,14.2986788|PG=CS [SG(C3H4O1)] |NImag=0||0.71037996,0.09596747,0.79044066,0.,0.,0.11714958,-0.1300133 6,0.12158649,0.,0.12689375,0.11890919,-0.26616238,0.,-0.12942826,0.285 25479,0.,0.,-0.03775632,0.,0.,0.02438791,-0.34638726,-0.01038417,0.,-0 .00931910,-0.00297646,0.,0.36400327,-0.00656770,-0.05790507,0.,0.02493 296,0.00409245,0.,0.01336131,0.05349676,0.,0.,-0.03934149,0.,0.,0.0037 2600,0.,0.,0.02372971,-0.21875839,-0.17528009,0.,0.01342984,0.01499067 ,0.,-0.01005885,-0.03094896,0.,0.60749105,-0.18525282,-0.45070384,0.,- 0.01315336,-0.02242563,0.,0.00258464,0.00386029,0.,0.06924758,0.854133 43,0.,0.,-0.04858087,0.,0.,0.00532712,0.,0.,0.00893419,0.,0.,0.1138425 7,0.01194298,-0.01756954,0.,-0.00142147,-0.00316185,0.,0.00103102,0.00 041267,0.,-0.12144029,0.11966873,0.,0.12184102,0.01435046,-0.01864007, 0.,-0.00246533,-0.00235993,0.,-0.00015876,0.00108200,0.,0.11851545,-0. 27435101,0.,-0.12707237,0.29116844,0.,0.,0.00484111,0.,0.,0.01161844,0 .,0.,-0.00727057,0.,0.,-0.04008686,0.,0.,0.02702015,-0.02123183,-0.024 02161,0.,0.00012402,0.00380320,0.,0.00138463,0.00208771,0.,-0.21638851 ,0.03976200,0.,-0.01107741,-0.00361450,0.,0.65587438,-0.04036054,-0.00 838185,0.,-0.00427595,0.00037033,0.,-0.00252907,-0.00493696,0.,0.04938 050,-0.09926322,0.,0.03129707,0.00122660,0.,0.16945533,0.88476930,0.,0 .,0.00249444,0.,0.,-0.00945508,0.,0.,0.01494325,0.,0.,-0.07686256,0.,0 .,0.00309595,0.,0.,0.18563292,0.00062315,0.00186774,0.,0.00006343,-0.0 0154515,0.,0.00034291,-0.00064099,0.,-0.01328379,0.02834576,0.,-0.0054 6060,-0.00060617,0.,-0.12029800,0.08815749,0.,0.11643138,0.00003270,0. 00105472,0.,0.00094020,0.00059972,0.,0.00024655,0.00067927,0.,-0.00095 583,-0.00113428,0.,-0.00008109,0.00023047,0.,0.09824071,-0.19944054,0. ,-0.09220673,0.24934432,0.,0.,-0.00135736,0.,0.,0.00048534,0.,0.,-0.00 116450,0.,0.,0.01617450,0.,0.,0.00273412,0.,0.,-0.05840785,0.,0.,0.022 95406,-0.00655526,0.00783371,0.,0.00024290,-0.00059134,0.,-0.00099662, -0.00263700,0.,-0.04099106,-0.06120251,0.,0.00458474,0.00105121,0.,-0. 28838729,-0.29112484,0.,0.02158151,-0.00621651,0.,0.31052108,0.0029212 4,0.01029783,0.,0.00186326,0.00063065,0.,-0.00014404,-0.00036875,0.,-0 .04494932,-0.01011574,0.,-0.00349361,0.00164351,0.,-0.28571285,-0.5743 4365,0.,-0.02337195,-0.05133368,0.,0.35288727,0.62358983,0.,0.,0.00255 091,0.,0.,0.00166659,0.,0.,-0.00355658,0.,0.,0.02125192,0.,0.,-0.00195 233,0.,0.,-0.06144107,0.,0.,0.01858169,0.,0.,0.02289887||-0.00004542,0 .00002094,0.,0.00000454,-0.00001296,0.,0.00000921,0.00000840,0.,0.0000 0796,-0.00010813,0.,-0.00000142,0.00004731,0.,0.00000120,0.00011904,0. ,0.00004020,-0.00007799,0.,-0.00001627,0.00000338,0.|||@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 10:14:21 2018.