Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5340. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise2\13dioxole_min_ b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=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=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=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=1,11=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; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.07366 0.20572 -0.74739 H 1.86237 -0.21826 -0.10996 H 1.51564 0.69623 -1.62614 C -1.05819 -0.47926 0.6726 H -1.87509 -1.14871 0.8894 C -0.98776 0.66433 -0.00011 H -1.72726 1.25003 -0.52221 O 0.30926 -1.15679 -0.00019 O 0.30928 1.15679 0.00019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0992 estimate D2E/DX2 ! ! R2 R(1,3) 1.0992 estimate D2E/DX2 ! ! R3 R(1,8) 1.7318 estimate D2E/DX2 ! ! R4 R(1,9) 1.431 estimate D2E/DX2 ! ! R5 R(4,5) 1.0782 estimate D2E/DX2 ! ! R6 R(4,6) 1.3286 estimate D2E/DX2 ! ! R7 R(4,8) 1.6678 estimate D2E/DX2 ! ! R8 R(6,7) 1.0782 estimate D2E/DX2 ! ! R9 R(6,9) 1.3874 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.3186 estimate D2E/DX2 ! ! A2 A(2,1,8) 76.2916 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.6763 estimate D2E/DX2 ! ! A4 A(3,1,8) 150.872 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.6256 estimate D2E/DX2 ! ! A6 A(8,1,9) 93.5387 estimate D2E/DX2 ! ! A7 A(5,4,6) 132.562 estimate D2E/DX2 ! ! A8 A(5,4,8) 116.7496 estimate D2E/DX2 ! ! A9 A(6,4,8) 95.8514 estimate D2E/DX2 ! ! A10 A(4,6,7) 132.562 estimate D2E/DX2 ! ! A11 A(4,6,9) 110.791 estimate D2E/DX2 ! ! A12 A(7,6,9) 116.647 estimate D2E/DX2 ! ! A13 A(1,8,4) 102.494 estimate D2E/DX2 ! ! A14 A(1,9,6) 105.2696 estimate D2E/DX2 ! ! D1 D(2,1,8,4) 126.3621 estimate D2E/DX2 ! ! D2 D(3,1,8,4) -126.3885 estimate D2E/DX2 ! ! D3 D(9,1,8,4) 16.9625 estimate D2E/DX2 ! ! D4 D(2,1,9,6) -119.3595 estimate D2E/DX2 ! ! D5 D(3,1,9,6) 119.3735 estimate D2E/DX2 ! ! D6 D(8,1,9,6) -42.6591 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -0.0353 estimate D2E/DX2 ! ! D8 D(5,4,6,9) 179.9652 estimate D2E/DX2 ! ! D9 D(8,4,6,7) 135.0694 estimate D2E/DX2 ! ! D10 D(8,4,6,9) -44.9301 estimate D2E/DX2 ! ! D11 D(5,4,8,1) 158.7071 estimate D2E/DX2 ! ! D12 D(6,4,8,1) 14.3102 estimate D2E/DX2 ! ! D13 D(4,6,9,1) 65.59 estimate D2E/DX2 ! ! D14 D(7,6,9,1) -114.4096 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073660 0.205725 -0.747387 2 1 0 1.862367 -0.218265 -0.109959 3 1 0 1.515641 0.696228 -1.626137 4 6 0 -1.058186 -0.479262 0.672600 5 1 0 -1.875091 -1.148711 0.889399 6 6 0 -0.987762 0.664326 -0.000113 7 1 0 -1.727264 1.250030 -0.522213 8 8 0 0.309264 -1.156787 -0.000194 9 8 0 0.309275 1.156785 0.000189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099155 0.000000 3 H 1.099155 1.804249 0.000000 4 C 2.651478 3.034822 3.645621 0.000000 5 H 3.634377 3.979075 4.607470 1.078192 0.000000 6 C 2.240132 2.985677 2.985297 1.328644 2.205830 7 H 2.997740 3.900165 3.470126 2.205831 2.787195 8 O 1.731773 1.817966 2.744577 1.667816 2.358569 9 O 1.430968 2.077255 2.076624 2.235785 3.298099 6 7 8 9 6 C 0.000000 7 H 1.078193 0.000000 8 O 2.235784 3.195734 0.000000 9 O 1.387379 2.104540 2.313572 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275714 0.235708 0.198090 2 1 0 1.560582 0.933324 -0.602111 3 1 0 2.167522 -0.104898 0.742891 4 6 0 -1.349943 0.191140 -0.168347 5 1 0 -2.343166 0.541979 0.061694 6 6 0 -0.665464 -0.882251 0.211936 7 1 0 -0.907107 -1.709504 0.859825 8 8 0 -0.101487 1.275187 0.050312 9 8 0 0.596528 -0.891247 -0.364359 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6706167 7.0813604 4.2292700 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.410749266023 0.445422958178 0.374335955021 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.410749266023 0.445422958178 0.374335955021 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.410749266023 0.445422958178 0.374335955021 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.410749266023 0.445422958178 0.374335955021 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.949072816026 1.763727554757 -1.137825624219 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 2.949072816026 1.763727554757 -1.137825624219 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 4.096022729964 -0.198229232277 1.403859835718 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 4.096022729964 -0.198229232277 1.403859835718 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -2.551022656562 0.361202685665 -0.318129720992 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 -2.551022656562 0.361202685665 -0.318129720992 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 -2.551022656562 0.361202685665 -0.318129720992 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -2.551022656562 0.361202685665 -0.318129720992 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -4.427941352047 1.024192125674 0.116583965313 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -4.427941352047 1.024192125674 0.116583965313 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -1.257544539713 -1.667212189435 0.400500986860 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 -1.257544539713 -1.667212189435 0.400500986860 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 -1.257544539713 -1.667212189435 0.400500986860 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -1.257544539713 -1.667212189435 0.400500986860 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -1.714183243521 -3.230495070982 1.624833698739 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -1.714183243521 -3.230495070982 1.624833698739 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -0.191782858609 2.409754035423 0.095076791174 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -0.191782858609 2.409754035423 0.095076791174 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -0.191782858609 2.409754035423 0.095076791174 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -0.191782858609 2.409754035423 0.095076791174 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 1.127274937495 -1.684213548375 -0.688538691284 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 1.127274937495 -1.684213548375 -0.688538691284 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 1.127274937495 -1.684213548375 -0.688538691284 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 1.127274937495 -1.684213548375 -0.688538691284 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 169.2477231020 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 83 RedAO= T EigKep= 3.87D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 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. Keep R1 ints in memory in canonical form, NReq=7023140. 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) = -266.934613842 A.U. after 16 cycles NFock= 16 Conv=0.55D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17675 -19.16501 -10.29863 -10.25256 -10.24006 Alpha occ. eigenvalues -- -1.07499 -0.92049 -0.76823 -0.65891 -0.58308 Alpha occ. eigenvalues -- -0.52073 -0.48231 -0.47402 -0.43396 -0.36542 Alpha occ. eigenvalues -- -0.32139 -0.29567 -0.28448 -0.21370 Alpha virt. eigenvalues -- -0.06113 -0.02360 0.08753 0.12238 0.13192 Alpha virt. eigenvalues -- 0.13408 0.16184 0.18924 0.25098 0.37048 Alpha virt. eigenvalues -- 0.48079 0.50896 0.51998 0.53335 0.59557 Alpha virt. eigenvalues -- 0.61272 0.63335 0.68824 0.75274 0.78455 Alpha virt. eigenvalues -- 0.81474 0.86029 0.86274 0.91548 0.93454 Alpha virt. eigenvalues -- 0.94669 1.00480 1.05908 1.06756 1.10263 Alpha virt. eigenvalues -- 1.19856 1.26124 1.34290 1.42265 1.46282 Alpha virt. eigenvalues -- 1.49603 1.60297 1.64910 1.72627 1.72936 Alpha virt. eigenvalues -- 1.75235 1.89120 1.95656 1.97239 2.00550 Alpha virt. eigenvalues -- 2.05963 2.13707 2.16629 2.20137 2.22252 Alpha virt. eigenvalues -- 2.36484 2.38220 2.51658 2.57139 2.60518 Alpha virt. eigenvalues -- 2.73502 2.82001 2.85542 2.94834 3.72712 Alpha virt. eigenvalues -- 3.91692 4.12326 4.22306 4.32752 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17675 -19.16501 -10.29863 -10.25256 -10.24006 1 1 C 1S 0.00002 0.00003 0.99305 -0.00003 0.00001 2 2S 0.00027 -0.00013 0.04825 -0.00039 -0.00015 3 2PX -0.00015 -0.00009 -0.00071 -0.00010 0.00007 4 2PY -0.00027 0.00005 -0.00039 -0.00012 -0.00005 5 2PZ -0.00018 0.00001 -0.00007 -0.00014 0.00002 6 3S -0.00199 -0.00093 -0.01292 0.00193 0.00048 7 3PX 0.00057 0.00105 0.00129 -0.00132 -0.00048 8 3PY 0.00059 -0.00044 -0.00030 -0.00073 0.00004 9 3PZ 0.00069 0.00020 0.00160 0.00026 -0.00035 10 4XX 0.00009 0.00026 -0.00890 0.00022 0.00000 11 4YY 0.00021 0.00017 -0.00889 0.00004 0.00001 12 4ZZ 0.00009 0.00014 -0.00887 -0.00015 -0.00005 13 4XY 0.00014 -0.00014 0.00014 0.00019 0.00002 14 4XZ 0.00003 0.00004 0.00013 0.00001 0.00003 15 4YZ 0.00015 -0.00003 -0.00007 -0.00002 0.00002 16 2 H 1S 0.00015 0.00006 0.00006 -0.00006 -0.00008 17 2S 0.00017 -0.00022 0.00293 0.00031 -0.00009 18 3 H 1S 0.00008 -0.00013 -0.00039 -0.00007 0.00002 19 2S -0.00013 -0.00035 0.00153 0.00000 0.00027 20 4 C 1S 0.00003 0.00004 -0.00005 0.03592 0.99219 21 2S 0.00024 -0.00008 -0.00008 0.00116 0.04857 22 2PX -0.00002 0.00009 -0.00011 -0.00018 0.00039 23 2PY 0.00000 0.00009 -0.00001 0.00026 0.00017 24 2PZ -0.00002 0.00001 0.00000 -0.00002 0.00039 25 3S -0.00098 -0.00150 -0.00025 0.00569 -0.01266 26 3PX -0.00048 -0.00065 0.00006 0.00189 -0.00095 27 3PY 0.00036 -0.00042 -0.00017 -0.00224 0.00087 28 3PZ -0.00019 -0.00015 -0.00018 0.00055 -0.00144 29 4XX -0.00010 0.00027 -0.00001 -0.00055 -0.00910 30 4YY -0.00002 0.00026 -0.00002 -0.00053 -0.00924 31 4ZZ 0.00004 0.00016 -0.00008 -0.00049 -0.00944 32 4XY 0.00006 0.00017 -0.00004 -0.00003 -0.00043 33 4XZ 0.00001 0.00004 -0.00003 0.00002 -0.00004 34 4YZ 0.00003 0.00003 -0.00002 0.00001 -0.00006 35 5 H 1S 0.00004 0.00008 0.00001 -0.00007 -0.00045 36 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0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.01367 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 70 2S 0.00000 -0.00001 0.00000 0.00010 0.00013 71 2PX 0.00000 -0.00001 0.00000 -0.00024 0.00001 72 2PY -0.00001 -0.00006 0.00000 -0.00054 -0.00106 73 2PZ 0.00000 -0.00001 0.00000 0.00007 -0.00007 74 3S 0.00040 -0.00124 0.00029 0.00323 0.00353 75 3PX -0.00001 -0.00104 0.00017 -0.00169 -0.00005 76 3PY -0.00080 -0.00465 -0.00010 -0.00143 -0.00449 77 3PZ -0.00006 -0.00075 0.00000 0.00058 -0.00030 78 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00004 79 4YY 0.00000 0.00002 -0.00001 -0.00016 -0.00017 80 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00003 81 4XY 0.00000 0.00000 0.00000 -0.00004 -0.00001 82 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 83 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00001 61 62 63 64 65 61 3PY 0.29374 62 3PZ 0.00000 0.42816 63 4XX 0.00000 0.00000 0.00068 64 4YY 0.00000 0.00000 0.00011 0.00197 65 4ZZ 0.00000 0.00000 0.00003 0.00003 0.00076 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00003 0.00000 0.00000 0.00000 0.00000 70 2S -0.00083 -0.00011 0.00000 0.00000 0.00000 71 2PX -0.00095 0.00003 0.00000 0.00000 0.00000 72 2PY -0.00440 -0.00013 0.00000 0.00000 0.00000 73 2PZ -0.00050 0.00004 0.00000 0.00000 0.00000 74 3S -0.00854 0.00207 -0.00003 -0.00017 0.00003 75 3PX -0.00503 0.00079 -0.00001 0.00001 0.00003 76 3PY -0.01921 -0.00038 -0.00023 -0.00007 0.00004 77 3PZ -0.00274 0.00026 0.00000 -0.00012 -0.00001 78 4XX -0.00026 -0.00006 0.00000 0.00000 0.00000 79 4YY 0.00038 -0.00020 0.00000 0.00001 0.00000 80 4ZZ -0.00003 -0.00001 0.00000 0.00000 0.00000 81 4XY 0.00002 0.00006 0.00000 0.00001 0.00000 82 4XZ -0.00003 -0.00001 0.00000 0.00000 0.00000 83 4YZ -0.00006 0.00003 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00138 67 4XZ 0.00000 0.00024 68 4YZ 0.00000 0.00000 0.00078 69 9 O 1S 0.00000 0.00000 0.00000 2.07553 70 2S 0.00000 0.00000 0.00000 -0.04181 0.51020 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00003 0.00001 0.00000 -0.04072 0.44754 75 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 76 3PY 0.00005 0.00001 0.00004 0.00000 0.00000 77 3PZ -0.00001 0.00000 0.00001 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00058 0.00127 79 4YY 0.00000 0.00000 0.00000 -0.00045 -0.00310 80 4ZZ 0.00000 0.00000 0.00000 -0.00039 -0.00526 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.58690 72 2PY 0.00000 0.70615 73 2PZ 0.00000 0.00000 0.73714 74 3S 0.00000 0.00000 0.00000 0.76621 75 3PX 0.16582 0.00000 0.00000 0.00000 0.19788 76 3PY 0.00000 0.22730 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.25231 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00050 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00865 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.01238 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.29588 77 3PZ 0.00000 0.34708 78 4XX 0.00000 0.00000 0.00113 79 4YY 0.00000 0.00000 0.00001 0.00185 80 4ZZ 0.00000 0.00000 -0.00010 -0.00005 0.00212 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00113 82 4XZ 0.00000 0.00116 83 4YZ 0.00000 0.00000 0.00129 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.71468 3 2PX 0.61382 4 2PY 0.58082 5 2PZ 0.70178 6 3S 0.55734 7 3PX 0.21190 8 3PY 0.16117 9 3PZ 0.29678 10 4XX 0.00744 11 4YY 0.00356 12 4ZZ -0.00566 13 4XY 0.01819 14 4XZ 0.01239 15 4YZ 0.01496 16 2 H 1S 0.52670 17 2S 0.27792 18 3 H 1S 0.51892 19 2S 0.29979 20 4 C 1S 1.99186 21 2S 0.72323 22 2PX 0.65338 23 2PY 0.63225 24 2PZ 0.64310 25 3S 0.55592 26 3PX 0.15433 27 3PY 0.17005 28 3PZ 0.41335 29 4XX 0.01482 30 4YY -0.00246 31 4ZZ -0.02294 32 4XY 0.01265 33 4XZ 0.00449 34 4YZ 0.00676 35 5 H 1S 0.52107 36 2S 0.30732 37 6 C 1S 1.99188 38 2S 0.71776 39 2PX 0.60222 40 2PY 0.78122 41 2PZ 0.62709 42 3S 0.48581 43 3PX 0.12676 44 3PY 0.21923 45 3PZ 0.34153 46 4XX 0.00344 47 4YY 0.00362 48 4ZZ -0.01245 49 4XY 0.01411 50 4XZ 0.01629 51 4YZ 0.01003 52 7 H 1S 0.52868 53 2S 0.30944 54 8 O 1S 1.99303 55 2S 0.93534 56 2PX 0.72600 57 2PY 0.86819 58 2PZ 1.11877 59 3S 1.08666 60 3PX 0.47622 61 3PY 0.58603 62 3PZ 0.73024 63 4XX 0.00513 64 4YY -0.00446 65 4ZZ -0.02210 66 4XY 0.00826 67 4XZ 0.00184 68 4YZ 0.00220 69 9 O 1S 1.99240 70 2S 0.90528 71 2PX 0.87128 72 2PY 1.00327 73 2PZ 1.03617 74 3S 0.97975 75 3PX 0.43985 76 3PY 0.56685 77 3PZ 0.62380 78 4XX 0.00959 79 4YY -0.00130 80 4ZZ -0.00901 81 4XY 0.00604 82 4XZ 0.00826 83 4YZ 0.00612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.911104 0.353563 0.309499 -0.036875 0.001554 -0.040936 2 H 0.353563 0.557692 -0.053164 0.002671 -0.000221 0.007253 3 H 0.309499 -0.053164 0.605414 0.001863 0.000104 -0.004477 4 C -0.036875 0.002671 0.001863 5.006186 0.327321 0.582516 5 H 0.001554 -0.000221 0.000104 0.327321 0.554622 -0.036158 6 C -0.040936 0.007253 -0.004477 0.582516 -0.036158 4.868381 7 H 0.008733 -0.000565 0.000242 -0.057623 0.000759 0.363118 8 O 0.141935 -0.033330 -0.002357 0.184621 -0.024139 -0.043897 9 O 0.232553 -0.029283 -0.038414 -0.059903 0.004547 0.232750 7 8 9 1 C 0.008733 0.141935 0.232553 2 H -0.000565 -0.033330 -0.029283 3 H 0.000242 -0.002357 -0.038414 4 C -0.057623 0.184621 -0.059903 5 H 0.000759 -0.024139 0.004547 6 C 0.363118 -0.043897 0.232750 7 H 0.566276 0.004305 -0.047127 8 O 0.004305 8.335148 -0.050921 9 O -0.047127 -0.050921 8.194146 Mulliken charges: 1 1 C 0.118871 2 H 0.195384 3 H 0.181289 4 C 0.049223 5 H 0.171613 6 C 0.071450 7 H 0.161883 8 O -0.511365 9 O -0.438348 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495543 4 C 0.220837 6 C 0.233333 8 O -0.511365 9 O -0.438348 Electronic spatial extent (au): = 318.0709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1087 Y= -1.1402 Z= 1.3636 Tot= 1.7808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7970 YY= -31.4124 ZZ= -29.5878 XY= 1.4166 XZ= 0.4094 YZ= -2.2320 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8021 YY= -3.8133 ZZ= -1.9888 XY= 1.4166 XZ= 0.4094 YZ= -2.2320 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3324 YYY= -4.4545 ZZZ= -0.3439 XYY= -0.9750 XXY= 3.6749 XXZ= 2.4435 XZZ= 2.1753 YZZ= -0.5168 YYZ= 1.6297 XYZ= 0.4410 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -176.8623 YYYY= -151.4425 ZZZZ= -41.8381 XXXY= -8.3995 XXXZ= 0.3396 YYYX= 2.3499 YYYZ= -3.5678 ZZZX= -2.1359 ZZZY= -0.7449 XXYY= -57.3671 XXZZ= -42.5319 YYZZ= -30.5892 XXYZ= -1.8834 YYXZ= -1.7195 ZZXY= 0.3787 N-N= 1.692477231020D+02 E-N=-9.634754531030D+02 KE= 2.643703966060D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176754 29.027151 2 O -19.165010 29.036115 3 O -10.298627 15.890368 4 O -10.252563 15.881529 5 O -10.240059 15.884718 6 O -1.074986 2.393617 7 O -0.920491 2.715031 8 O -0.768232 1.742982 9 O -0.658913 1.855829 10 O -0.583084 1.547685 11 O -0.520731 1.374467 12 O -0.482311 1.426006 13 O -0.474021 1.521396 14 O -0.433965 1.772388 15 O -0.365425 1.811238 16 O -0.321393 2.035031 17 O -0.295672 1.962281 18 O -0.284477 2.282840 19 O -0.213699 2.024526 20 V -0.061129 1.812832 21 V -0.023595 1.995331 22 V 0.087532 2.159131 23 V 0.122384 1.714113 24 V 0.131918 1.143837 25 V 0.134085 1.027540 26 V 0.161842 1.408971 27 V 0.189239 1.651402 28 V 0.250980 2.005171 29 V 0.370484 1.710338 30 V 0.480789 1.905953 31 V 0.508958 2.168064 32 V 0.519977 2.167605 33 V 0.533346 2.075367 34 V 0.595574 2.141886 35 V 0.612716 2.353130 36 V 0.633349 2.087995 37 V 0.688237 2.239685 38 V 0.752743 2.233697 39 V 0.784547 2.547907 40 V 0.814739 2.575667 41 V 0.860288 2.598625 42 V 0.862742 2.556115 43 V 0.915483 2.582018 44 V 0.934536 2.735849 45 V 0.946691 2.893265 46 V 1.004799 2.706969 47 V 1.059082 2.688435 48 V 1.067557 2.817790 49 V 1.102633 3.130704 50 V 1.198556 3.173681 51 V 1.261239 2.934757 52 V 1.342901 2.738380 53 V 1.422655 2.682733 54 V 1.462824 2.758473 55 V 1.496032 2.884870 56 V 1.602973 2.731957 57 V 1.649104 2.866030 58 V 1.726272 2.909121 59 V 1.729362 2.911450 60 V 1.752353 3.132953 61 V 1.891196 3.394658 62 V 1.956558 3.310183 63 V 1.972389 3.317096 64 V 2.005496 3.431385 65 V 2.059632 3.451831 66 V 2.137070 3.613961 67 V 2.166290 3.503758 68 V 2.201372 3.660347 69 V 2.222520 3.585402 70 V 2.364843 3.727308 71 V 2.382200 3.684247 72 V 2.516577 4.126070 73 V 2.571386 4.319438 74 V 2.605185 3.983100 75 V 2.735018 4.340932 76 V 2.820011 4.617406 77 V 2.855416 4.430507 78 V 2.948336 4.703419 79 V 3.727118 10.059893 80 V 3.916920 10.624988 81 V 4.123261 10.109814 82 V 4.223057 10.233018 83 V 4.327525 10.117823 Total kinetic energy from orbitals= 2.643703966060D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004369277 -0.018853486 0.115069580 2 1 0.014457910 0.025137151 -0.010807384 3 1 -0.025331255 -0.025400231 -0.027280148 4 6 0.047896204 -0.026647828 -0.073707223 5 1 0.001904715 -0.007078641 -0.002918509 6 6 -0.008437068 0.019559251 0.033430103 7 1 -0.008411401 0.011599612 0.013463716 8 8 -0.038316411 0.015360290 0.003347255 9 8 0.011868030 0.006323883 -0.050597390 ------------------------------------------------------------------- Cartesian Forces: Max 0.115069580 RMS 0.034166040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058166531 RMS 0.022037101 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00888 0.02705 0.02880 0.03872 0.04626 Eigenvalues --- 0.08042 0.11342 0.11943 0.13187 0.16000 Eigenvalues --- 0.16826 0.19336 0.20184 0.20855 0.33776 Eigenvalues --- 0.33776 0.36214 0.36214 0.38699 0.44914 Eigenvalues --- 0.55786 RFO step: Lambda=-9.41723442D-02 EMin= 8.87775873D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.672 Iteration 1 RMS(Cart)= 0.10275219 RMS(Int)= 0.00883515 Iteration 2 RMS(Cart)= 0.00792335 RMS(Int)= 0.00428938 Iteration 3 RMS(Cart)= 0.00006003 RMS(Int)= 0.00428910 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00428910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07710 -0.00559 0.00000 -0.00870 -0.00870 2.06841 R2 2.07710 0.00029 0.00000 0.00045 0.00045 2.07755 R3 3.27258 -0.01985 0.00000 -0.06658 -0.06535 3.20723 R4 2.70414 -0.01557 0.00000 -0.01717 -0.01535 2.68879 R5 2.03749 0.00237 0.00000 0.00348 0.00348 2.04097 R6 2.51077 0.00139 0.00000 0.00748 0.00634 2.51711 R7 3.15172 -0.05119 0.00000 -0.12477 -0.12554 3.02618 R8 2.03749 0.00555 0.00000 0.00817 0.00817 2.04566 R9 2.62177 0.00169 0.00000 0.00413 0.00274 2.62450 A1 1.92542 -0.00663 0.00000 -0.00735 0.00173 1.92715 A2 1.33154 0.03080 0.00000 0.12290 0.13077 1.46231 A3 1.91421 -0.00033 0.00000 -0.00694 -0.01089 1.90332 A4 2.63321 -0.05817 0.00000 -0.17825 -0.17951 2.45370 A5 1.91333 0.01292 0.00000 0.02570 0.01757 1.93090 A6 1.63256 0.02843 0.00000 0.07781 0.07511 1.70766 A7 2.31364 -0.00237 0.00000 0.00242 0.00158 2.31522 A8 2.03767 -0.01505 0.00000 -0.03077 -0.03074 2.00693 A9 1.67292 0.03211 0.00000 0.10874 0.10411 1.77703 A10 2.31364 -0.00193 0.00000 -0.01436 -0.01261 2.30104 A11 1.93367 0.00100 0.00000 0.02117 0.01523 1.94890 A12 2.03587 0.00093 0.00000 -0.00680 -0.00555 2.03032 A13 1.78886 -0.01220 0.00000 -0.02204 -0.02384 1.76502 A14 1.83730 -0.00639 0.00000 0.01556 0.01080 1.84811 D1 2.20543 -0.00669 0.00000 -0.01984 -0.01026 2.19518 D2 -2.20590 0.01753 0.00000 0.13275 0.12233 -2.08356 D3 0.29605 0.00100 0.00000 0.00824 0.00633 0.30238 D4 -2.08322 -0.02497 0.00000 -0.08410 -0.08302 -2.16624 D5 2.08346 -0.02476 0.00000 -0.08692 -0.08933 1.99413 D6 -0.74454 0.01779 0.00000 0.07406 0.08098 -0.66356 D7 -0.00062 -0.01002 0.00000 -0.03529 -0.03551 -0.03613 D8 3.14099 0.01157 0.00000 0.05064 0.05158 -3.09062 D9 2.35741 0.00655 0.00000 0.06684 0.07118 2.42858 D10 -0.78418 0.02814 0.00000 0.15277 0.15827 -0.62591 D11 2.76996 0.00128 0.00000 -0.00034 0.00082 2.77078 D12 0.24976 -0.01450 0.00000 -0.08643 -0.08742 0.16234 D13 1.14476 -0.05625 0.00000 -0.23267 -0.22916 0.91560 D14 -1.99682 -0.03846 0.00000 -0.16186 -0.15679 -2.15362 Item Value Threshold Converged? Maximum Force 0.058167 0.000450 NO RMS Force 0.022037 0.000300 NO Maximum Displacement 0.330771 0.001800 NO RMS Displacement 0.104527 0.001200 NO Predicted change in Energy=-5.333234D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068470 0.174708 -0.689268 2 1 0 1.910682 -0.105082 -0.048609 3 1 0 1.429710 0.521192 -1.668104 4 6 0 -1.031312 -0.498440 0.588145 5 1 0 -1.840048 -1.190083 0.772680 6 6 0 -0.987442 0.711244 0.032308 7 1 0 -1.755334 1.327413 -0.417719 8 8 0 0.314418 -1.164232 0.031220 9 8 0 0.312759 1.193349 -0.044469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094553 0.000000 3 H 1.099393 1.801754 0.000000 4 C 2.548333 3.035707 3.490980 0.000000 5 H 3.529791 3.989951 4.424613 1.080035 0.000000 6 C 2.243951 3.011985 2.961443 1.331997 2.211364 7 H 3.062080 3.953221 3.515389 2.206742 2.786039 8 O 1.697192 1.917349 2.640499 1.601386 2.278630 9 O 1.422847 2.058955 2.082202 2.251417 3.314069 6 7 8 9 6 C 0.000000 7 H 1.082519 0.000000 8 O 2.283036 3.270125 0.000000 9 O 1.388828 2.105777 2.358796 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225384 0.276183 0.187481 2 1 0 1.617668 0.860331 -0.650929 3 1 0 2.028230 0.043172 0.901490 4 6 0 -1.301894 0.209913 -0.132633 5 1 0 -2.290526 0.576699 0.100928 6 6 0 -0.669114 -0.925993 0.156372 7 1 0 -0.966225 -1.790867 0.735651 8 8 0 -0.127149 1.287548 0.019390 9 8 0 0.637724 -0.918793 -0.313697 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4350475 7.4125868 4.2244736 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 169.9171588941 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 83 RedAO= T EigKep= 3.58D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\13dioxole_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.005074 0.009927 -0.005458 Ang= 1.42 deg. 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 canonical form, NReq=7023140. 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) = -266.993702657 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001056999 -0.021070353 0.101031152 2 1 0.010691465 0.017727594 -0.010667444 3 1 -0.023167103 -0.025802084 -0.016677181 4 6 0.051942155 -0.026512315 -0.068167866 5 1 0.001930170 -0.002725726 -0.000653221 6 6 -0.004933727 0.010560798 0.023277164 7 1 -0.004679961 0.007756114 0.016192132 8 8 -0.036264439 0.039825629 -0.003121746 9 8 0.003424442 0.000240345 -0.041212989 ------------------------------------------------------------------- Cartesian Forces: Max 0.101031152 RMS 0.031256309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057146361 RMS 0.019824165 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.91D-02 DEPred=-5.33D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-01 DXNew= 5.0454D-01 1.4821D+00 Trust test= 1.11D+00 RLast= 4.94D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14609738 RMS(Int)= 0.05592746 Iteration 2 RMS(Cart)= 0.05946222 RMS(Int)= 0.02227794 Iteration 3 RMS(Cart)= 0.00349826 RMS(Int)= 0.02204112 Iteration 4 RMS(Cart)= 0.00006680 RMS(Int)= 0.02204104 Iteration 5 RMS(Cart)= 0.00000172 RMS(Int)= 0.02204104 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.02204104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06841 -0.00255 -0.01739 0.00000 -0.01739 2.05101 R2 2.07755 -0.00090 0.00090 0.00000 0.00090 2.07845 R3 3.20723 -0.03746 -0.13070 0.00000 -0.12576 3.08147 R4 2.68879 -0.01187 -0.03069 0.00000 -0.02371 2.66508 R5 2.04097 0.00019 0.00697 0.00000 0.00697 2.04794 R6 2.51711 -0.00347 0.01267 0.00000 0.00754 2.52465 R7 3.02618 -0.05715 -0.25107 0.00000 -0.25154 2.77464 R8 2.04566 0.00100 0.01635 0.00000 0.01635 2.06201 R9 2.62450 -0.00275 0.00547 0.00000 -0.00198 2.62252 A1 1.92715 -0.00089 0.00346 0.00000 0.04101 1.96817 A2 1.46231 0.02758 0.26154 0.00000 0.28810 1.75040 A3 1.90332 -0.00024 -0.02178 0.00000 -0.04502 1.85830 A4 2.45370 -0.04968 -0.35902 0.00000 -0.36101 2.09269 A5 1.93090 0.01014 0.03515 0.00000 0.00163 1.93253 A6 1.70766 0.02013 0.15021 0.00000 0.13292 1.84059 A7 2.31522 -0.00359 0.00315 0.00000 -0.00250 2.31271 A8 2.00693 -0.00946 -0.06148 0.00000 -0.06452 1.94240 A9 1.77703 0.02351 0.20822 0.00000 0.17991 1.95694 A10 2.30104 -0.00044 -0.02522 0.00000 -0.01088 2.29016 A11 1.94890 -0.00481 0.03046 0.00000 -0.00624 1.94266 A12 2.03032 0.00425 -0.01111 0.00000 -0.00660 2.02372 A13 1.76502 -0.00344 -0.04768 0.00000 -0.05724 1.70777 A14 1.84811 -0.00768 0.02161 0.00000 -0.00771 1.84040 D1 2.19518 -0.00021 -0.02052 0.00000 0.03366 2.22883 D2 -2.08356 0.01189 0.24467 0.00000 0.19215 -1.89142 D3 0.30238 -0.00159 0.01267 0.00000 -0.00109 0.30129 D4 -2.16624 -0.01857 -0.16604 0.00000 -0.15497 -2.32121 D5 1.99413 -0.02377 -0.17866 0.00000 -0.17740 1.81673 D6 -0.66356 0.01753 0.16196 0.00000 0.19179 -0.47177 D7 -0.03613 -0.00738 -0.07103 0.00000 -0.06927 -0.10540 D8 -3.09062 0.00747 0.10315 0.00000 0.10500 -2.98563 D9 2.42858 0.00898 0.14236 0.00000 0.16674 2.59532 D10 -0.62591 0.02384 0.31654 0.00000 0.34101 -0.28490 D11 2.77078 0.00296 0.00163 0.00000 0.00800 2.77877 D12 0.16234 -0.00970 -0.17484 0.00000 -0.18078 -0.01844 D13 0.91560 -0.04431 -0.45831 0.00000 -0.42555 0.49005 D14 -2.15362 -0.03180 -0.31358 0.00000 -0.28003 -2.43365 Item Value Threshold Converged? Maximum Force 0.057146 0.000450 NO RMS Force 0.019824 0.000300 NO Maximum Displacement 0.657263 0.001800 NO RMS Displacement 0.198762 0.001200 NO Predicted change in Energy=-9.192017D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.056488 0.127271 -0.566567 2 1 0 1.980309 0.123846 0.003106 3 1 0 1.226106 0.173383 -1.652299 4 6 0 -0.965350 -0.514810 0.417597 5 1 0 -1.760491 -1.241660 0.535458 6 6 0 -0.967644 0.780803 0.091637 7 1 0 -1.775769 1.439989 -0.229393 8 8 0 0.307666 -1.166452 0.084998 9 8 0 0.320588 1.247700 -0.128353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085349 0.000000 3 H 1.099869 1.819792 0.000000 4 C 2.338520 3.042464 3.092015 0.000000 5 H 3.320211 4.017660 3.963382 1.083721 0.000000 6 C 2.226532 3.021565 2.867544 1.335989 2.217192 7 H 3.139840 3.986779 3.555307 2.212829 2.788632 8 O 1.630641 2.114074 2.378422 1.468274 2.117981 9 O 1.410299 2.008732 2.072808 2.249031 3.311865 6 7 8 9 6 C 0.000000 7 H 1.091170 0.000000 8 O 2.327715 3.351578 0.000000 9 O 1.387778 2.107581 2.423595 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068984 0.496574 0.151034 2 1 0 1.634166 0.932765 -0.666456 3 1 0 1.595509 0.560985 1.114535 4 6 0 -1.218879 0.063563 -0.065446 5 1 0 -2.246166 0.314460 0.171585 6 6 0 -0.514709 -1.065468 0.054138 7 1 0 -0.766930 -2.025562 0.507191 8 8 0 -0.361012 1.254999 -0.046182 9 8 0 0.832392 -0.848831 -0.199469 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6302658 7.7722007 4.2969672 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 172.5553238191 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 83 RedAO= T EigKep= 2.98D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\13dioxole_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996417 0.011428 0.020848 -0.081171 Ang= 9.70 deg. 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 canonical form, NReq=7023140. 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) = -267.074144947 A.U. after 15 cycles NFock= 15 Conv=0.86D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003278870 -0.021449017 0.051839548 2 1 0.008029909 -0.001001063 -0.006547928 3 1 -0.010838589 -0.017228534 0.000063439 4 6 0.027265401 -0.028146602 -0.035503881 5 1 -0.001270668 0.005624317 0.004908149 6 6 -0.006204885 -0.002787909 0.000586122 7 1 0.002495054 -0.001054190 0.016018681 8 8 -0.013054806 0.072003018 -0.015069624 9 8 -0.003142546 -0.005960020 -0.016294506 ------------------------------------------------------------------- Cartesian Forces: Max 0.072003018 RMS 0.021720208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052708211 RMS 0.013839692 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00842 0.02503 0.02780 0.03137 0.05815 Eigenvalues --- 0.08893 0.10144 0.11264 0.14948 0.15618 Eigenvalues --- 0.17141 0.18693 0.22307 0.24569 0.33773 Eigenvalues --- 0.33816 0.36213 0.36320 0.39010 0.45843 Eigenvalues --- 0.56722 RFO step: Lambda=-3.51440574D-02 EMin= 8.42343580D-03 Quartic linear search produced a step of 0.55393. Iteration 1 RMS(Cart)= 0.11102013 RMS(Int)= 0.03942890 Iteration 2 RMS(Cart)= 0.04890201 RMS(Int)= 0.01199872 Iteration 3 RMS(Cart)= 0.00105514 RMS(Int)= 0.01195243 Iteration 4 RMS(Cart)= 0.00000791 RMS(Int)= 0.01195243 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.01195243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05101 0.00340 -0.00963 0.01432 0.00468 2.05569 R2 2.07845 -0.00246 0.00050 -0.00835 -0.00785 2.07060 R3 3.08147 -0.05271 -0.06966 -0.28531 -0.35095 2.73051 R4 2.66508 -0.00318 -0.01314 -0.00385 -0.01587 2.64920 R5 2.04794 -0.00231 0.00386 -0.00773 -0.00388 2.04406 R6 2.52465 -0.00964 0.00418 -0.02097 -0.01933 2.50532 R7 2.77464 -0.03902 -0.13934 -0.14862 -0.28466 2.48997 R8 2.06201 -0.00720 0.00906 -0.02546 -0.01640 2.04561 R9 2.62252 0.00261 -0.00110 0.00987 0.00277 2.62530 A1 1.96817 0.00019 0.02272 -0.02435 0.00950 1.97767 A2 1.75040 0.01071 0.15959 -0.00830 0.15258 1.90298 A3 1.85830 0.00828 -0.02494 0.10651 0.06502 1.92332 A4 2.09269 -0.02398 -0.19998 -0.10543 -0.30837 1.78432 A5 1.93253 0.00981 0.00090 0.06544 0.04922 1.98175 A6 1.84059 -0.00228 0.07363 -0.01694 0.04489 1.88548 A7 2.31271 -0.00243 -0.00139 -0.00456 -0.01529 2.29743 A8 1.94240 0.00777 -0.03574 0.07752 0.03334 1.97574 A9 1.95694 -0.00165 0.09966 -0.04086 0.03991 1.99686 A10 2.29016 0.00072 -0.00603 0.00974 0.01307 2.30323 A11 1.94266 -0.00694 -0.00346 -0.03605 -0.05892 1.88374 A12 2.02372 0.00607 -0.00365 0.04866 0.04877 2.07249 A13 1.70777 0.01950 -0.03171 0.11640 0.08606 1.79384 A14 1.84040 -0.00168 -0.00427 -0.00107 -0.02618 1.81422 D1 2.22883 0.00874 0.01864 0.06999 0.11453 2.34337 D2 -1.89142 0.00319 0.10644 -0.03236 0.04963 -1.84178 D3 0.30129 -0.00340 -0.00060 -0.03691 -0.04816 0.25314 D4 -2.32121 -0.00245 -0.08584 0.02291 -0.05781 -2.37902 D5 1.81673 -0.01385 -0.09827 -0.05474 -0.15247 1.66426 D6 -0.47177 0.01162 0.10624 0.04682 0.17010 -0.30166 D7 -0.10540 -0.00197 -0.03837 0.00281 -0.03298 -0.13838 D8 -2.98563 -0.00190 0.05816 -0.11064 -0.05206 -3.03769 D9 2.59532 0.01087 0.09236 0.11449 0.21932 2.81464 D10 -0.28490 0.01094 0.18890 0.00104 0.20024 -0.08466 D11 2.77877 0.00429 0.00443 0.09596 0.10559 2.88436 D12 -0.01844 -0.00359 -0.10014 0.02340 -0.08576 -0.10420 D13 0.49005 -0.01604 -0.23573 -0.03840 -0.25181 0.23824 D14 -2.43365 -0.01547 -0.15512 -0.12895 -0.26480 -2.69845 Item Value Threshold Converged? Maximum Force 0.052708 0.000450 NO RMS Force 0.013840 0.000300 NO Maximum Displacement 0.527078 0.001800 NO RMS Displacement 0.150182 0.001200 NO Predicted change in Energy=-4.198216D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039400 0.122736 -0.472133 2 1 0 2.009404 0.165574 0.018400 3 1 0 1.104151 -0.105535 -1.541849 4 6 0 -0.891978 -0.503048 0.265708 5 1 0 -1.653653 -1.256467 0.414782 6 6 0 -0.972994 0.808324 0.088580 7 1 0 -1.818014 1.467076 -0.065596 8 8 0 0.302672 -1.010440 0.038705 9 8 0 0.302915 1.281848 -0.190411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087827 0.000000 3 H 1.095715 1.824105 0.000000 4 C 2.160147 2.987681 2.722096 0.000000 5 H 3.152990 3.949342 3.571908 1.081670 0.000000 6 C 2.198672 3.051680 2.794274 1.325758 2.198423 7 H 3.183919 4.043525 3.632007 2.201976 2.770463 8 O 1.444925 2.072765 1.989817 1.317636 2.007279 9 O 1.401898 2.049823 2.095994 2.195830 3.261512 6 7 8 9 6 C 0.000000 7 H 1.082490 0.000000 8 O 2.222096 3.262863 0.000000 9 O 1.389246 2.132658 2.303709 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.116008 -0.060829 0.097915 2 1 0 1.921970 -0.063802 -0.632689 3 1 0 1.467851 0.033602 1.131297 4 6 0 -0.905119 0.690918 -0.029200 5 1 0 -1.638843 1.472762 0.113558 6 6 0 -1.006003 -0.630274 0.014482 7 1 0 -1.815427 -1.285006 0.311035 8 8 0 0.332407 1.141523 -0.069806 9 8 0 0.271985 -1.161078 -0.107992 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3634460 8.5675748 4.6537214 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 179.7767949109 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 83 RedAO= T EigKep= 2.29D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\13dioxole_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.962254 0.013853 0.013508 0.271463 Ang= 31.58 deg. 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 canonical form, NReq=7023140. 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) = -267.100938229 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007468600 -0.014386216 -0.002359473 2 1 0.004333955 0.001399917 -0.001666936 3 1 0.006449163 0.010636735 -0.007456178 4 6 -0.058161130 -0.008612220 0.001005312 5 1 -0.004780534 0.004924503 0.005095533 6 6 -0.009849963 0.001745388 -0.005617832 7 1 0.003609965 0.000967431 0.007949264 8 8 0.044557947 -0.006750818 0.007093287 9 8 0.006371998 0.010075281 -0.004042977 ------------------------------------------------------------------- Cartesian Forces: Max 0.058161130 RMS 0.015493930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051317599 RMS 0.011002063 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.68D-02 DEPred=-4.20D-02 R= 6.38D-01 TightC=F SS= 1.41D+00 RLast= 8.17D-01 DXNew= 8.4853D-01 2.4498D+00 Trust test= 6.38D-01 RLast= 8.17D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00754 0.02246 0.02561 0.02846 0.07489 Eigenvalues --- 0.09780 0.10878 0.12095 0.15568 0.15932 Eigenvalues --- 0.17383 0.22220 0.23335 0.26125 0.33766 Eigenvalues --- 0.33921 0.36190 0.36225 0.39082 0.46531 Eigenvalues --- 0.56892 RFO step: Lambda=-1.72246161D-02 EMin= 7.53569308D-03 Quartic linear search produced a step of -0.18225. Iteration 1 RMS(Cart)= 0.06527353 RMS(Int)= 0.00830326 Iteration 2 RMS(Cart)= 0.00627488 RMS(Int)= 0.00282478 Iteration 3 RMS(Cart)= 0.00005029 RMS(Int)= 0.00282419 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00282419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05569 0.00317 -0.00085 0.01146 0.01061 2.06630 R2 2.07060 0.00544 0.00143 0.00924 0.01068 2.08128 R3 2.73051 0.01077 0.06396 -0.06324 -0.00052 2.73000 R4 2.64920 0.00879 0.00289 0.01756 0.01926 2.66847 R5 2.04406 0.00064 0.00071 -0.00137 -0.00066 2.04340 R6 2.50532 0.00751 0.00352 0.00211 0.00717 2.51249 R7 2.48997 0.05132 0.05188 0.12257 0.17457 2.66454 R8 2.04561 -0.00336 0.00299 -0.01485 -0.01186 2.03375 R9 2.62530 0.01650 -0.00051 0.02890 0.02927 2.65457 A1 1.97767 -0.00409 -0.00173 -0.02052 -0.02340 1.95427 A2 1.90298 0.00311 -0.02781 0.03659 0.00953 1.91251 A3 1.92332 -0.00014 -0.01185 0.02515 0.01462 1.93794 A4 1.78432 0.01476 0.05620 0.01898 0.07664 1.86095 A5 1.98175 -0.00574 -0.00897 -0.03278 -0.03814 1.94362 A6 1.88548 -0.00678 -0.00818 -0.02568 -0.03573 1.84976 A7 2.29743 0.00144 0.00279 0.00819 0.00374 2.30117 A8 1.97574 0.01557 -0.00608 0.09330 0.07985 2.05559 A9 1.99686 -0.01612 -0.00727 -0.06079 -0.07175 1.92511 A10 2.30323 0.00058 -0.00238 0.01204 0.00619 2.30942 A11 1.88374 0.00429 0.01074 0.00991 0.02197 1.90570 A12 2.07249 -0.00362 -0.00889 -0.00005 -0.01175 2.06074 A13 1.79384 0.00711 -0.01569 0.04588 0.02850 1.82233 A14 1.81422 0.01094 0.00477 0.03935 0.04497 1.85919 D1 2.34337 -0.00015 -0.02087 0.09895 0.07634 2.41971 D2 -1.84178 0.00431 -0.00905 0.10185 0.09668 -1.74511 D3 0.25314 0.00219 0.00878 0.06275 0.07428 0.32742 D4 -2.37902 -0.00154 0.01054 -0.01352 -0.00226 -2.38129 D5 1.66426 0.00881 0.02779 0.01979 0.04708 1.71134 D6 -0.30166 -0.00193 -0.03100 0.02986 -0.00404 -0.30570 D7 -0.13838 0.00074 0.00601 -0.01488 -0.00793 -0.14631 D8 -3.03769 -0.00516 0.00949 -0.12478 -0.11425 3.13125 D9 2.81464 0.00830 -0.03997 0.28245 0.23836 3.05301 D10 -0.08466 0.00240 -0.03649 0.17254 0.13205 0.04739 D11 2.88436 0.00216 -0.01924 0.08837 0.07108 2.95545 D12 -0.10420 -0.00312 0.01563 -0.14689 -0.13054 -0.23474 D13 0.23824 0.00139 0.04589 -0.11240 -0.07195 0.16630 D14 -2.69845 -0.00410 0.04826 -0.20707 -0.16301 -2.86146 Item Value Threshold Converged? Maximum Force 0.051318 0.000450 NO RMS Force 0.011002 0.000300 NO Maximum Displacement 0.162486 0.001800 NO RMS Displacement 0.067403 0.001200 NO Predicted change in Energy=-1.157634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.080092 0.111073 -0.480221 2 1 0 2.054278 0.198196 0.008637 3 1 0 1.176784 -0.088817 -1.558969 4 6 0 -0.968811 -0.531452 0.211374 5 1 0 -1.739637 -1.251021 0.450751 6 6 0 -1.004062 0.789034 0.060413 7 1 0 -1.817795 1.492140 0.019030 8 8 0 0.353686 -1.003362 0.083152 9 8 0 0.287369 1.254278 -0.237984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093440 0.000000 3 H 1.101364 1.819274 0.000000 4 C 2.255913 3.116498 2.816668 0.000000 5 H 3.266937 4.085277 3.727627 1.081320 0.000000 6 C 2.257347 3.115320 2.854665 1.329555 2.203465 7 H 3.248745 4.082567 3.735909 2.202884 2.778026 8 O 1.444652 2.083581 2.051936 1.410014 2.139735 9 O 1.412092 2.073185 2.083258 2.229068 3.295395 6 7 8 9 6 C 0.000000 7 H 1.076212 0.000000 8 O 2.248707 3.308622 0.000000 9 O 1.404737 2.134093 2.281330 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156174 -0.031181 0.099616 2 1 0 1.976675 -0.035956 -0.623134 3 1 0 1.521568 0.015958 1.137531 4 6 0 -0.985122 0.675834 0.035401 5 1 0 -1.774750 1.411926 0.097931 6 6 0 -1.011723 -0.653094 0.004428 7 1 0 -1.805524 -1.365478 0.148030 8 8 0 0.338240 1.142028 -0.104300 9 8 0 0.302517 -1.139004 -0.095329 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6952062 8.6639914 4.5080201 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.9166543395 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 83 RedAO= T EigKep= 2.30D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\13dioxole_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.002023 -0.000214 -0.011967 Ang= -1.39 deg. 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 canonical form, NReq=7023140. 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) = -267.108358422 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015905652 -0.014692144 0.005021900 2 1 -0.000584694 0.001240975 -0.000109191 3 1 0.002816321 0.004962392 -0.002343159 4 6 0.012876149 -0.003274077 0.000946935 5 1 0.003314394 -0.000213298 0.000203607 6 6 0.013361035 -0.007103387 -0.011077718 7 1 0.001036730 0.003251744 0.002715799 8 8 -0.010735490 0.002306235 0.002645861 9 8 -0.006178792 0.013521559 0.001995966 ------------------------------------------------------------------- Cartesian Forces: Max 0.015905652 RMS 0.007317590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017568256 RMS 0.005079020 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.42D-03 DEPred=-1.16D-02 R= 6.41D-01 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 1.4270D+00 1.4095D+00 Trust test= 6.41D-01 RLast= 4.70D-01 DXMaxT set to 1.41D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00798 0.02103 0.02649 0.02729 0.07593 Eigenvalues --- 0.09733 0.10701 0.11509 0.15780 0.16127 Eigenvalues --- 0.17275 0.21518 0.23341 0.33519 0.33792 Eigenvalues --- 0.34406 0.36190 0.36629 0.39014 0.51546 Eigenvalues --- 0.56692 RFO step: Lambda=-3.02438529D-03 EMin= 7.98196783D-03 Quartic linear search produced a step of -0.17430. Iteration 1 RMS(Cart)= 0.03239695 RMS(Int)= 0.00132238 Iteration 2 RMS(Cart)= 0.00101014 RMS(Int)= 0.00085310 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00085310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06630 -0.00047 -0.00185 0.00122 -0.00063 2.06567 R2 2.08128 0.00164 -0.00186 0.00793 0.00607 2.08734 R3 2.73000 -0.00379 0.00009 0.00022 0.00020 2.73020 R4 2.66847 0.00258 -0.00336 0.00881 0.00560 2.67407 R5 2.04340 -0.00218 0.00012 -0.00450 -0.00438 2.03902 R6 2.51249 0.00179 -0.00125 0.00643 0.00516 2.51765 R7 2.66454 -0.01757 -0.03043 -0.00617 -0.03692 2.62762 R8 2.03375 0.00124 0.00207 0.00058 0.00264 2.03639 R9 2.65457 -0.01103 -0.00510 -0.01047 -0.01526 2.63931 A1 1.95427 -0.00096 0.00408 -0.02547 -0.02205 1.93222 A2 1.91251 -0.00243 -0.00166 -0.00504 -0.00655 1.90596 A3 1.93794 -0.00441 -0.00255 -0.02409 -0.02665 1.91130 A4 1.86095 0.00428 -0.01336 0.06780 0.05410 1.91505 A5 1.94362 -0.00437 0.00665 -0.03188 -0.02709 1.91653 A6 1.84976 0.00882 0.00623 0.02586 0.03230 1.88206 A7 2.30117 0.00127 -0.00065 0.00606 0.00678 2.30796 A8 2.05559 -0.00368 -0.01392 0.00069 -0.01173 2.04386 A9 1.92511 0.00243 0.01251 -0.00937 0.00416 1.92927 A10 2.30942 -0.00010 -0.00108 0.00951 0.00672 2.31614 A11 1.90570 0.00613 -0.00383 0.02954 0.02440 1.93011 A12 2.06074 -0.00554 0.00205 -0.02425 -0.02393 2.03681 A13 1.82233 -0.00539 -0.00497 -0.00958 -0.01492 1.80741 A14 1.85919 -0.01248 -0.00784 -0.03647 -0.04358 1.81560 D1 2.41971 0.00024 -0.01331 -0.01823 -0.03182 2.38789 D2 -1.74511 0.00026 -0.01685 -0.01113 -0.02943 -1.77454 D3 0.32742 0.00170 -0.01295 -0.00176 -0.01502 0.31240 D4 -2.38129 -0.00197 0.00039 -0.00839 -0.00747 -2.38876 D5 1.71134 0.00591 -0.00821 0.06713 0.05799 1.76933 D6 -0.30570 -0.00199 0.00070 -0.01199 -0.01097 -0.31667 D7 -0.14631 0.00206 0.00138 0.04566 0.04693 -0.09939 D8 3.13125 -0.00216 0.01991 -0.08970 -0.07083 3.06042 D9 3.05301 0.00175 -0.04155 0.10315 0.06262 3.11563 D10 0.04739 -0.00247 -0.02302 -0.03220 -0.05513 -0.00775 D11 2.95545 0.00117 -0.01239 0.07324 0.05957 3.01502 D12 -0.23474 0.00158 0.02275 0.02511 0.04711 -0.18763 D13 0.16630 0.00208 0.01254 0.02505 0.03781 0.20411 D14 -2.86146 -0.00177 0.02841 -0.09053 -0.06104 -2.92250 Item Value Threshold Converged? Maximum Force 0.017568 0.000450 NO RMS Force 0.005079 0.000300 NO Maximum Displacement 0.084794 0.001800 NO RMS Displacement 0.032465 0.001200 NO Predicted change in Energy=-1.974041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.056365 0.099587 -0.479422 2 1 0 2.019839 0.190363 0.028867 3 1 0 1.199583 -0.043947 -1.565227 4 6 0 -0.963128 -0.541223 0.208755 5 1 0 -1.723943 -1.250630 0.495373 6 6 0 -0.993336 0.777408 0.020932 7 1 0 -1.794634 1.497935 0.024102 8 8 0 0.333344 -1.024212 0.069796 9 8 0 0.287813 1.264787 -0.246993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093105 0.000000 3 H 1.104575 1.807997 0.000000 4 C 2.227685 3.076633 2.841059 0.000000 5 H 3.240899 4.038563 3.774806 1.079002 0.000000 6 C 2.216094 3.069839 2.828324 1.332283 2.207220 7 H 3.215137 4.032365 3.724070 2.209901 2.789570 8 O 1.444757 2.078733 2.093941 1.390478 2.113010 9 O 1.415057 2.056794 2.069263 2.243709 3.305388 6 7 8 9 6 C 0.000000 7 H 1.077612 0.000000 8 O 2.237924 3.300243 0.000000 9 O 1.396661 2.112921 2.311265 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132012 0.089457 0.094688 2 1 0 1.933178 0.167766 -0.644825 3 1 0 1.542512 0.117907 1.119756 4 6 0 -1.040385 0.578380 0.029700 5 1 0 -1.902094 1.227558 0.046200 6 6 0 -0.918532 -0.748318 0.027817 7 1 0 -1.634687 -1.548168 0.120606 8 8 0 0.206033 1.182929 -0.090260 9 8 0 0.421783 -1.118202 -0.104110 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9490029 8.4961611 4.5241020 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3333058542 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 83 RedAO= T EigKep= 2.26D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\13dioxole_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998644 -0.001814 -0.001592 -0.052000 Ang= -5.97 deg. 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 canonical form, NReq=7023140. 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) = -267.110081537 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003096981 -0.007134998 0.002250796 2 1 0.000575343 -0.000761942 -0.000194956 3 1 -0.001119381 -0.001514396 0.000679833 4 6 0.002829893 0.002995931 -0.000191524 5 1 0.000230311 -0.000121368 -0.001097233 6 6 0.001406537 -0.000699075 -0.002177434 7 1 -0.000248669 0.000518011 0.001981782 8 8 0.001037370 0.006551190 -0.002369564 9 8 -0.007808386 0.000166646 0.001118300 ------------------------------------------------------------------- Cartesian Forces: Max 0.007808386 RMS 0.002803042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007320383 RMS 0.001964885 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.72D-03 DEPred=-1.97D-03 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 2.3705D+00 6.1440D-01 Trust test= 8.73D-01 RLast= 2.05D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00798 0.02130 0.02511 0.02726 0.07764 Eigenvalues --- 0.09574 0.11001 0.12152 0.15749 0.16136 Eigenvalues --- 0.17758 0.22096 0.26673 0.33284 0.33865 Eigenvalues --- 0.34101 0.36197 0.36331 0.40073 0.48859 Eigenvalues --- 0.57476 RFO step: Lambda=-6.35302018D-04 EMin= 7.98125607D-03 Quartic linear search produced a step of -0.08212. Iteration 1 RMS(Cart)= 0.01505794 RMS(Int)= 0.00022501 Iteration 2 RMS(Cart)= 0.00020178 RMS(Int)= 0.00004844 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06567 0.00035 0.00005 0.00141 0.00146 2.06713 R2 2.08734 -0.00062 -0.00050 0.00077 0.00027 2.08761 R3 2.73020 -0.00732 -0.00002 -0.03920 -0.03924 2.69096 R4 2.67407 0.00519 -0.00046 0.01490 0.01441 2.68848 R5 2.03902 -0.00037 0.00036 -0.00197 -0.00161 2.03741 R6 2.51765 -0.00303 -0.00042 -0.00368 -0.00407 2.51358 R7 2.62762 -0.00134 0.00303 -0.00515 -0.00210 2.62552 R8 2.03639 0.00054 -0.00022 0.00115 0.00093 2.03732 R9 2.63931 -0.00381 0.00125 -0.00909 -0.00783 2.63148 A1 1.93222 0.00024 0.00181 -0.00406 -0.00218 1.93004 A2 1.90596 0.00053 0.00054 0.00328 0.00383 1.90980 A3 1.91130 0.00186 0.00219 0.00442 0.00665 1.91794 A4 1.91505 -0.00149 -0.00444 0.00171 -0.00273 1.91232 A5 1.91653 0.00116 0.00222 -0.00455 -0.00222 1.91430 A6 1.88206 -0.00236 -0.00265 -0.00065 -0.00335 1.87871 A7 2.30796 -0.00049 -0.00056 0.00069 0.00005 2.30801 A8 2.04386 -0.00105 0.00096 -0.00155 -0.00067 2.04319 A9 1.92927 0.00153 -0.00034 -0.00056 -0.00094 1.92833 A10 2.31614 0.00072 -0.00055 0.00599 0.00536 2.32150 A11 1.93011 -0.00181 -0.00200 -0.00432 -0.00636 1.92374 A12 2.03681 0.00110 0.00197 -0.00096 0.00093 2.03773 A13 1.80741 0.00151 0.00123 0.00471 0.00589 1.81330 A14 1.81560 0.00131 0.00358 -0.00374 -0.00019 1.81542 D1 2.38789 0.00041 0.00261 0.02368 0.02630 2.41419 D2 -1.77454 0.00011 0.00242 0.02182 0.02432 -1.75022 D3 0.31240 -0.00075 0.00123 0.01692 0.01811 0.33051 D4 -2.38876 0.00031 0.00061 -0.01391 -0.01333 -2.40209 D5 1.76933 -0.00193 -0.00476 -0.00880 -0.01348 1.75585 D6 -0.31667 0.00062 0.00090 -0.00787 -0.00694 -0.32361 D7 -0.09939 0.00086 -0.00385 0.04218 0.03832 -0.06106 D8 3.06042 0.00028 0.00582 -0.00877 -0.00299 3.05743 D9 3.11563 0.00098 -0.00514 0.06696 0.06179 -3.10577 D10 -0.00775 0.00040 0.00453 0.01601 0.02047 0.01272 D11 3.01502 -0.00056 -0.00489 -0.00136 -0.00632 3.00870 D12 -0.18763 -0.00066 -0.00387 -0.02187 -0.02578 -0.21340 D13 0.20411 -0.00088 -0.00310 -0.00701 -0.01012 0.19398 D14 -2.92250 -0.00136 0.00501 -0.04900 -0.04402 -2.96652 Item Value Threshold Converged? Maximum Force 0.007320 0.000450 NO RMS Force 0.001965 0.000300 NO Maximum Displacement 0.042469 0.001800 NO RMS Displacement 0.015082 0.001200 NO Predicted change in Energy=-3.359741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.055320 0.093721 -0.473430 2 1 0 2.023787 0.189050 0.026122 3 1 0 1.191738 -0.062959 -1.558438 4 6 0 -0.960326 -0.538046 0.194652 5 1 0 -1.715775 -1.252259 0.480315 6 6 0 -0.998578 0.778818 0.011229 7 1 0 -1.796083 1.503416 0.046576 8 8 0 0.342568 -1.007089 0.081509 9 8 0 0.279255 1.265417 -0.252350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093878 0.000000 3 H 1.104718 1.807387 0.000000 4 C 2.215466 3.076037 2.816099 0.000000 5 H 3.224943 4.033359 3.744940 1.078149 0.000000 6 C 2.218727 3.079406 2.823106 1.330128 2.204470 7 H 3.223065 4.039726 3.735863 2.210879 2.790757 8 O 1.423993 2.064053 2.074102 1.389365 2.110907 9 O 1.422683 2.068697 2.074385 2.233574 3.294789 6 7 8 9 6 C 0.000000 7 H 1.078103 0.000000 8 O 2.234520 3.298134 0.000000 9 O 1.392519 2.110220 2.297772 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132539 -0.007550 0.095889 2 1 0 1.948737 -0.007252 -0.632390 3 1 0 1.531296 -0.009064 1.126128 4 6 0 -0.975567 0.671327 0.038416 5 1 0 -1.767217 1.403082 0.053638 6 6 0 -0.987425 -0.658713 0.028891 7 1 0 -1.780135 -1.387505 0.081617 8 8 0 0.322441 1.147013 -0.100270 9 8 0 0.308813 -1.150719 -0.100751 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9640243 8.5789335 4.5530810 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.8151815886 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\13dioxole_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998864 0.000835 0.000704 0.047644 Ang= 5.46 deg. 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 canonical form, NReq=7023140. 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) = -267.110395199 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004704566 -0.000594747 -0.000894908 2 1 -0.000013968 0.000471420 -0.000180013 3 1 -0.000600616 0.000119543 0.000000822 4 6 -0.000546279 0.000356941 0.002377143 5 1 -0.000119381 -0.000589251 -0.000899037 6 6 0.002140803 0.000453343 -0.001876593 7 1 -0.000277942 -0.000185539 0.000563764 8 8 -0.002396046 -0.001370599 0.000362697 9 8 -0.002891137 0.001338888 0.000546125 ------------------------------------------------------------------- Cartesian Forces: Max 0.004704566 RMS 0.001466971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002541388 RMS 0.000740727 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -3.14D-04 DEPred=-3.36D-04 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 2.3705D+00 3.3549D-01 Trust test= 9.34D-01 RLast= 1.12D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00810 0.01963 0.02353 0.02936 0.07644 Eigenvalues --- 0.09879 0.11006 0.12146 0.15957 0.16114 Eigenvalues --- 0.19710 0.22621 0.29165 0.32746 0.33834 Eigenvalues --- 0.34211 0.35630 0.36212 0.37439 0.48485 Eigenvalues --- 0.57932 RFO step: Lambda=-1.22679456D-04 EMin= 8.10257793D-03 Quartic linear search produced a step of -0.06247. Iteration 1 RMS(Cart)= 0.00405145 RMS(Int)= 0.00004624 Iteration 2 RMS(Cart)= 0.00003078 RMS(Int)= 0.00003271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06713 -0.00005 -0.00009 0.00009 0.00000 2.06713 R2 2.08761 -0.00009 -0.00002 -0.00014 -0.00016 2.08745 R3 2.69096 0.00254 0.00245 0.00551 0.00795 2.69891 R4 2.68848 0.00225 -0.00090 0.00896 0.00805 2.69653 R5 2.03741 0.00024 0.00010 0.00011 0.00021 2.03762 R6 2.51358 0.00028 0.00025 -0.00062 -0.00036 2.51322 R7 2.62552 -0.00014 0.00013 -0.00323 -0.00309 2.62243 R8 2.03732 0.00010 -0.00006 0.00072 0.00066 2.03798 R9 2.63148 -0.00104 0.00049 -0.00473 -0.00424 2.62724 A1 1.93004 0.00023 0.00014 0.00246 0.00259 1.93263 A2 1.90980 0.00102 -0.00024 0.00804 0.00780 1.91759 A3 1.91794 0.00022 -0.00042 0.00212 0.00170 1.91964 A4 1.91232 0.00005 0.00017 -0.00220 -0.00205 1.91027 A5 1.91430 -0.00023 0.00014 -0.00562 -0.00549 1.90881 A6 1.87871 -0.00133 0.00021 -0.00497 -0.00478 1.87393 A7 2.30801 0.00051 0.00000 0.00392 0.00381 2.31182 A8 2.04319 -0.00027 0.00004 -0.00226 -0.00233 2.04087 A9 1.92833 -0.00018 0.00006 0.00023 0.00023 1.92857 A10 2.32150 -0.00092 -0.00033 -0.00327 -0.00365 2.31785 A11 1.92374 0.00094 0.00040 0.00275 0.00314 1.92689 A12 2.03773 -0.00003 -0.00006 0.00012 0.00001 2.03774 A13 1.81330 0.00045 -0.00037 0.00303 0.00268 1.81599 A14 1.81542 0.00023 0.00001 0.00027 0.00030 1.81571 D1 2.41419 -0.00042 -0.00164 -0.00195 -0.00359 2.41059 D2 -1.75022 0.00054 -0.00152 0.00478 0.00326 -1.74696 D3 0.33051 -0.00049 -0.00113 -0.00612 -0.00723 0.32328 D4 -2.40209 -0.00019 0.00083 -0.00687 -0.00604 -2.40813 D5 1.75585 -0.00047 0.00084 -0.00766 -0.00680 1.74905 D6 -0.32361 0.00038 0.00043 0.00108 0.00148 -0.32213 D7 -0.06106 0.00071 -0.00239 0.03746 0.03507 -0.02599 D8 3.05743 0.00046 0.00019 0.01509 0.01532 3.07275 D9 -3.10577 -0.00003 -0.00386 0.01271 0.00881 -3.09696 D10 0.01272 -0.00028 -0.00128 -0.00965 -0.01093 0.00179 D11 3.00870 -0.00039 0.00039 -0.01224 -0.01180 2.99691 D12 -0.21340 0.00028 0.00161 0.00868 0.01028 -0.20312 D13 0.19398 0.00018 0.00063 0.00589 0.00653 0.20052 D14 -2.96652 -0.00004 0.00275 -0.01248 -0.00975 -2.97628 Item Value Threshold Converged? Maximum Force 0.002541 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.010655 0.001800 NO RMS Displacement 0.004050 0.001200 NO Predicted change in Energy=-6.262136D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059011 0.092832 -0.472113 2 1 0 2.028873 0.191511 0.024067 3 1 0 1.189336 -0.063296 -1.557863 4 6 0 -0.960694 -0.536778 0.200290 5 1 0 -1.717580 -1.253827 0.475267 6 6 0 -0.997999 0.778522 0.007086 7 1 0 -1.795770 1.502998 0.049032 8 8 0 0.339213 -1.008409 0.083687 9 8 0 0.277516 1.266516 -0.253268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093876 0.000000 3 H 1.104633 1.808937 0.000000 4 C 2.219852 3.082040 2.817431 0.000000 5 H 3.228076 4.040853 3.741810 1.078261 0.000000 6 C 2.220606 3.083314 2.818183 1.329938 2.206226 7 H 3.226443 4.043330 3.734467 2.209280 2.790676 8 O 1.428199 2.073237 2.076207 1.387729 2.108072 9 O 1.426941 2.073597 2.074074 2.233998 3.295952 6 7 8 9 6 C 0.000000 7 H 1.078454 0.000000 8 O 2.233188 3.296441 0.000000 9 O 1.390273 2.108512 2.300572 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136352 0.004475 0.094662 2 1 0 1.954875 0.010143 -0.630978 3 1 0 1.529082 0.004411 1.127124 4 6 0 -0.983289 0.661135 0.034135 5 1 0 -1.780836 1.386276 0.061275 6 6 0 -0.978800 -0.668793 0.031914 7 1 0 -1.766221 -1.404317 0.077023 8 8 0 0.308002 1.151683 -0.098994 9 8 0 0.319188 -1.148860 -0.100844 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9562194 8.5654003 4.5466427 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.7082360413 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\13dioxole_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000016 0.000024 -0.005214 Ang= -0.60 deg. Keep R1 ints in memory in canonical form, NReq=7023140. 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) = -267.110463655 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000335204 -0.000208544 -0.000856990 2 1 -0.000536361 0.000088757 0.000268099 3 1 -0.000129947 -0.000174361 0.000291585 4 6 -0.000814766 0.000304600 0.000951195 5 1 -0.000166824 -0.000213124 -0.000480176 6 6 0.000447474 0.000759139 -0.000468394 7 1 -0.000124102 -0.000269791 0.000253794 8 8 0.001120825 -0.000378401 -0.000068675 9 8 -0.000131502 0.000091726 0.000109562 ------------------------------------------------------------------- Cartesian Forces: Max 0.001120825 RMS 0.000469264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000895327 RMS 0.000252699 Search for a local minimum. Step number 8 out of a maximum of 47 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 5 6 7 8 DE= -6.85D-05 DEPred=-6.26D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 2.3705D+00 1.5118D-01 Trust test= 1.09D+00 RLast= 5.04D-02 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00808 0.01476 0.02363 0.02910 0.08238 Eigenvalues --- 0.09631 0.11000 0.12132 0.15684 0.16033 Eigenvalues --- 0.20296 0.25625 0.29221 0.33420 0.34016 Eigenvalues --- 0.34184 0.35987 0.36212 0.36655 0.48469 Eigenvalues --- 0.58091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-6.53117208D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10573 -0.10573 Iteration 1 RMS(Cart)= 0.00342978 RMS(Int)= 0.00002595 Iteration 2 RMS(Cart)= 0.00001643 RMS(Int)= 0.00001820 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06713 -0.00035 0.00000 -0.00109 -0.00109 2.06603 R2 2.08745 -0.00028 -0.00002 -0.00088 -0.00090 2.08656 R3 2.69891 -0.00013 0.00084 -0.00189 -0.00106 2.69785 R4 2.69653 0.00026 0.00085 0.00225 0.00309 2.69962 R5 2.03762 0.00014 0.00002 0.00027 0.00029 2.03791 R6 2.51322 0.00034 -0.00004 0.00038 0.00035 2.51357 R7 2.62243 0.00090 -0.00033 0.00296 0.00264 2.62507 R8 2.03798 -0.00008 0.00007 -0.00008 -0.00001 2.03797 R9 2.62724 -0.00018 -0.00045 -0.00162 -0.00207 2.62516 A1 1.93263 0.00030 0.00027 0.00305 0.00333 1.93596 A2 1.91759 -0.00023 0.00082 -0.00221 -0.00139 1.91620 A3 1.91964 -0.00032 0.00018 -0.00380 -0.00362 1.91603 A4 1.91027 -0.00016 -0.00022 -0.00013 -0.00035 1.90992 A5 1.90881 0.00018 -0.00058 0.00210 0.00152 1.91033 A6 1.87393 0.00023 -0.00051 0.00094 0.00043 1.87436 A7 2.31182 0.00011 0.00040 0.00156 0.00190 2.31372 A8 2.04087 0.00001 -0.00025 -0.00049 -0.00081 2.04006 A9 1.92857 -0.00010 0.00002 -0.00020 -0.00021 1.92836 A10 2.31785 -0.00037 -0.00039 -0.00258 -0.00299 2.31486 A11 1.92689 0.00005 0.00033 0.00059 0.00093 1.92782 A12 2.03774 0.00032 0.00000 0.00188 0.00186 2.03961 A13 1.81599 -0.00025 0.00028 -0.00073 -0.00043 1.81555 A14 1.81571 0.00003 0.00003 -0.00036 -0.00032 1.81539 D1 2.41059 -0.00029 -0.00038 -0.00602 -0.00639 2.40420 D2 -1.74696 -0.00017 0.00034 -0.00373 -0.00338 -1.75034 D3 0.32328 0.00009 -0.00076 -0.00075 -0.00151 0.32177 D4 -2.40813 0.00019 -0.00064 0.00458 0.00394 -2.40419 D5 1.74905 -0.00009 -0.00072 0.00186 0.00115 1.75020 D6 -0.32213 -0.00013 0.00016 0.00033 0.00048 -0.32165 D7 -0.02599 0.00027 0.00371 0.01859 0.02231 -0.00369 D8 3.07275 0.00029 0.00162 0.01530 0.01693 3.08969 D9 -3.09696 0.00002 0.00093 0.00292 0.00384 -3.09311 D10 0.00179 0.00004 -0.00116 -0.00037 -0.00153 0.00026 D11 2.99691 -0.00029 -0.00125 -0.01247 -0.01369 2.98321 D12 -0.20312 -0.00007 0.00109 0.00059 0.00167 -0.20145 D13 0.20052 -0.00001 0.00069 -0.00031 0.00039 0.20090 D14 -2.97628 0.00000 -0.00103 -0.00313 -0.00417 -2.98045 Item Value Threshold Converged? Maximum Force 0.000895 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.011546 0.001800 NO RMS Displacement 0.003430 0.001200 NO Predicted change in Energy=-1.350600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059075 0.091905 -0.473506 2 1 0 2.026599 0.193856 0.025295 3 1 0 1.189570 -0.067519 -1.558274 4 6 0 -0.959942 -0.535202 0.204191 5 1 0 -1.718184 -1.254816 0.469157 6 6 0 -0.997039 0.779733 0.007224 7 1 0 -1.795769 1.502907 0.053005 8 8 0 0.340768 -1.008132 0.085163 9 8 0 0.276825 1.267337 -0.256071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093297 0.000000 3 H 1.104158 1.810145 0.000000 4 C 2.220128 3.079441 2.818761 0.000000 5 H 3.227296 4.039686 3.738340 1.078417 0.000000 6 C 2.220769 3.079930 2.819553 1.330123 2.207447 7 H 3.227736 4.040406 3.738276 2.208020 2.790025 8 O 1.427640 2.071324 2.075115 1.389128 2.108931 9 O 1.428578 2.072013 2.076217 2.233961 3.296555 6 7 8 9 6 C 0.000000 7 H 1.078446 0.000000 8 O 2.234337 3.297141 0.000000 9 O 1.389177 2.108712 2.301801 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136527 -0.003575 0.095054 2 1 0 1.951272 -0.006426 -0.633973 3 1 0 1.530413 -0.004650 1.126566 4 6 0 -0.978540 0.668369 0.032213 5 1 0 -1.769082 1.400819 0.071498 6 6 0 -0.983532 -0.661745 0.031948 7 1 0 -1.778589 -1.389189 0.073824 8 8 0 0.317852 1.149715 -0.099500 9 8 0 0.309555 -1.152071 -0.099651 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9563722 8.5585704 4.5448134 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6776168658 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\13dioxole_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000146 -0.000104 0.003937 Ang= 0.45 deg. Keep R1 ints in memory in canonical form, NReq=7023140. 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) = -267.110478034 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023811 0.000266246 -0.000064989 2 1 -0.000011935 0.000029531 0.000022030 3 1 -0.000034087 0.000088656 0.000093896 4 6 -0.000359059 -0.000109748 0.000207861 5 1 -0.000051452 0.000031888 -0.000069270 6 6 -0.000051334 0.000100489 -0.000033052 7 1 -0.000063275 -0.000124174 0.000065318 8 8 0.000145705 -0.000019760 -0.000013077 9 8 0.000449249 -0.000263129 -0.000208717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449249 RMS 0.000156535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361034 RMS 0.000107373 Search for a local minimum. Step number 9 out of a maximum of 47 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 5 6 7 8 9 DE= -1.44D-05 DEPred=-1.35D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 2.3705D+00 1.0180D-01 Trust test= 1.06D+00 RLast= 3.39D-02 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00800 0.01361 0.02272 0.02928 0.08358 Eigenvalues --- 0.09544 0.11017 0.12175 0.15302 0.16179 Eigenvalues --- 0.20266 0.26177 0.29149 0.33313 0.34044 Eigenvalues --- 0.34409 0.36212 0.36295 0.38612 0.48736 Eigenvalues --- 0.57936 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-7.82202553D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06614 -0.05843 -0.00771 Iteration 1 RMS(Cart)= 0.00080606 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06603 0.00000 -0.00007 0.00003 -0.00004 2.06599 R2 2.08656 -0.00011 -0.00006 -0.00034 -0.00040 2.08616 R3 2.69785 0.00014 -0.00001 0.00032 0.00032 2.69816 R4 2.69962 -0.00036 0.00027 -0.00102 -0.00075 2.69887 R5 2.03791 0.00000 0.00002 -0.00004 -0.00002 2.03790 R6 2.51357 0.00002 0.00002 -0.00001 0.00001 2.51358 R7 2.62507 0.00023 0.00015 0.00052 0.00067 2.62574 R8 2.03797 -0.00003 0.00000 -0.00009 -0.00008 2.03789 R9 2.62516 0.00028 -0.00017 0.00056 0.00039 2.62556 A1 1.93596 0.00002 0.00024 0.00019 0.00043 1.93639 A2 1.91620 0.00003 -0.00003 0.00021 0.00018 1.91638 A3 1.91603 -0.00003 -0.00023 -0.00004 -0.00026 1.91576 A4 1.90992 0.00004 -0.00004 0.00012 0.00008 1.91001 A5 1.91033 -0.00007 0.00006 -0.00066 -0.00060 1.90973 A6 1.87436 0.00001 -0.00001 0.00017 0.00016 1.87452 A7 2.31372 0.00003 0.00015 -0.00005 0.00010 2.31382 A8 2.04006 0.00015 -0.00007 0.00064 0.00056 2.04062 A9 1.92836 -0.00018 -0.00001 -0.00053 -0.00054 1.92781 A10 2.31486 -0.00017 -0.00023 -0.00102 -0.00125 2.31361 A11 1.92782 0.00003 0.00009 0.00026 0.00035 1.92817 A12 2.03961 0.00013 0.00012 0.00077 0.00089 2.04050 A13 1.81555 0.00008 -0.00001 0.00048 0.00047 1.81603 A14 1.81539 0.00007 -0.00002 0.00035 0.00033 1.81572 D1 2.40420 -0.00002 -0.00045 -0.00164 -0.00209 2.40211 D2 -1.75034 0.00005 -0.00020 -0.00119 -0.00139 -1.75173 D3 0.32177 -0.00001 -0.00016 -0.00181 -0.00197 0.31980 D4 -2.40419 0.00001 0.00021 0.00152 0.00174 -2.40245 D5 1.75020 0.00005 0.00002 0.00174 0.00176 1.75196 D6 -0.32165 0.00003 0.00004 0.00186 0.00190 -0.31975 D7 -0.00369 0.00005 0.00175 0.00118 0.00293 -0.00076 D8 3.08969 0.00005 0.00124 0.00142 0.00266 3.09234 D9 -3.09311 0.00000 0.00032 -0.00029 0.00003 -3.09308 D10 0.00026 0.00001 -0.00019 -0.00005 -0.00024 0.00002 D11 2.98321 0.00000 -0.00100 0.00005 -0.00095 2.98227 D12 -0.20145 0.00003 0.00019 0.00125 0.00143 -0.20002 D13 0.20090 -0.00001 0.00008 -0.00107 -0.00099 0.19991 D14 -2.98045 -0.00001 -0.00035 -0.00093 -0.00128 -2.98173 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.002736 0.001800 NO RMS Displacement 0.000806 0.001200 YES Predicted change in Energy=-8.997155D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059356 0.091885 -0.473756 2 1 0 2.026367 0.194365 0.025886 3 1 0 1.190395 -0.067394 -1.558264 4 6 0 -0.960238 -0.535112 0.205002 5 1 0 -1.718953 -1.254561 0.469026 6 6 0 -0.996819 0.779735 0.007301 7 1 0 -1.795917 1.502384 0.053921 8 8 0 0.340640 -1.008266 0.084588 9 8 0 0.277073 1.267034 -0.257519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093276 0.000000 3 H 1.103947 1.810220 0.000000 4 C 2.220946 3.079615 2.820122 0.000000 5 H 3.228120 4.040196 3.739461 1.078408 0.000000 6 C 2.220903 3.079392 2.820022 1.330131 2.207494 7 H 3.228085 4.039994 3.739171 2.207391 2.789082 8 O 1.427807 2.071580 2.075159 1.389481 2.109591 9 O 1.428181 2.071465 2.075281 2.234412 3.297034 6 7 8 9 6 C 0.000000 7 H 1.078402 0.000000 8 O 2.234215 3.296843 0.000000 9 O 1.389385 2.109425 2.301753 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136781 0.000295 0.094547 2 1 0 1.950563 0.000055 -0.635529 3 1 0 1.531498 0.000207 1.125516 4 6 0 -0.981443 0.664963 0.031755 5 1 0 -1.774730 1.394345 0.072517 6 6 0 -0.981148 -0.665168 0.031709 7 1 0 -1.774226 -1.394737 0.073031 8 8 0 0.313734 1.150851 -0.098964 9 8 0 0.313986 -1.150902 -0.098986 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9530183 8.5600475 4.5438926 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6678861316 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\13dioxole_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000014 -0.000039 -0.001786 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=7023140. 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) = -267.110478985 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141914 0.000132458 -0.000037176 2 1 0.000032620 -0.000030386 0.000015290 3 1 0.000056687 -0.000005460 -0.000004841 4 6 0.000044913 0.000006185 0.000000031 5 1 -0.000001397 0.000015106 -0.000006787 6 6 -0.000043283 0.000047447 -0.000010803 7 1 -0.000010212 -0.000008947 0.000022339 8 8 0.000015597 -0.000060067 0.000038854 9 8 0.000046990 -0.000096337 -0.000016908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141914 RMS 0.000050533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068911 RMS 0.000023912 Search for a local minimum. Step number 10 out of a maximum of 47 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 5 6 7 8 9 10 DE= -9.51D-07 DEPred=-9.00D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.84D-03 DXMaxT set to 1.41D+00 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00716 0.01352 0.02302 0.02934 0.08516 Eigenvalues --- 0.10153 0.11023 0.12250 0.15018 0.15980 Eigenvalues --- 0.21015 0.26334 0.29665 0.32986 0.33929 Eigenvalues --- 0.34226 0.36210 0.36257 0.37222 0.49647 Eigenvalues --- 0.58057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-5.62999833D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06238 -0.04884 -0.02574 0.01221 Iteration 1 RMS(Cart)= 0.00050132 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06599 0.00003 -0.00002 0.00012 0.00010 2.06610 R2 2.08616 0.00001 -0.00004 0.00003 0.00000 2.08615 R3 2.69816 0.00003 -0.00009 0.00037 0.00028 2.69845 R4 2.69887 -0.00007 -0.00010 -0.00015 -0.00026 2.69861 R5 2.03790 -0.00001 0.00000 -0.00003 -0.00003 2.03787 R6 2.51358 0.00001 0.00001 0.00000 0.00001 2.51359 R7 2.62574 0.00000 0.00012 -0.00004 0.00007 2.62581 R8 2.03789 0.00000 -0.00001 0.00002 0.00000 2.03789 R9 2.62556 0.00000 0.00005 0.00000 0.00005 2.62561 A1 1.93639 -0.00003 0.00004 -0.00033 -0.00029 1.93609 A2 1.91638 -0.00004 -0.00010 -0.00029 -0.00039 1.91599 A3 1.91576 0.00002 -0.00009 0.00018 0.00009 1.91585 A4 1.91001 0.00002 0.00003 0.00016 0.00018 1.91019 A5 1.90973 0.00003 0.00005 0.00027 0.00032 1.91004 A6 1.87452 0.00001 0.00007 0.00003 0.00010 1.87462 A7 2.31382 -0.00003 -0.00001 -0.00015 -0.00017 2.31365 A8 2.04062 0.00000 0.00005 -0.00004 0.00002 2.04064 A9 1.92781 0.00003 -0.00004 0.00020 0.00016 1.92797 A10 2.31361 0.00000 -0.00007 -0.00012 -0.00019 2.31342 A11 1.92817 -0.00004 0.00000 -0.00010 -0.00011 1.92806 A12 2.04050 0.00004 0.00008 0.00021 0.00029 2.04078 A13 1.81603 -0.00004 -0.00001 -0.00004 -0.00005 1.81597 A14 1.81572 0.00003 0.00001 0.00022 0.00024 1.81596 D1 2.40211 0.00001 -0.00017 -0.00079 -0.00096 2.40115 D2 -1.75173 -0.00004 -0.00017 -0.00128 -0.00145 -1.75318 D3 0.31980 0.00001 -0.00006 -0.00086 -0.00091 0.31889 D4 -2.40245 0.00002 0.00024 0.00093 0.00117 -2.40128 D5 1.75196 0.00003 0.00021 0.00106 0.00127 1.75323 D6 -0.31975 -0.00001 0.00011 0.00071 0.00081 -0.31894 D7 -0.00076 0.00001 0.00006 0.00050 0.00056 -0.00020 D8 3.09234 0.00000 0.00021 0.00005 0.00026 3.09260 D9 -3.09308 0.00002 -0.00005 0.00025 0.00020 -3.09288 D10 0.00002 0.00001 0.00010 -0.00020 -0.00010 -0.00008 D11 2.98227 0.00000 -0.00010 0.00045 0.00035 2.98262 D12 -0.20002 0.00000 -0.00001 0.00066 0.00064 -0.19937 D13 0.19991 0.00000 -0.00014 -0.00030 -0.00044 0.19948 D14 -2.98173 0.00000 -0.00002 -0.00068 -0.00069 -2.98243 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001884 0.001800 NO RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-9.892565D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059321 0.091955 -0.474002 2 1 0 2.026055 0.194304 0.026319 3 1 0 1.191392 -0.067380 -1.558374 4 6 0 -0.960259 -0.535044 0.205134 5 1 0 -1.719005 -1.254355 0.469379 6 6 0 -0.996932 0.779785 0.007295 7 1 0 -1.796100 1.502323 0.054466 8 8 0 0.340513 -1.008447 0.084109 9 8 0 0.276920 1.266929 -0.258142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093331 0.000000 3 H 1.103944 1.810081 0.000000 4 C 2.221048 3.079285 2.821041 0.000000 5 H 3.228252 4.039851 3.740469 1.078392 0.000000 6 C 2.221020 3.079221 2.820952 1.330136 2.207405 7 H 3.228288 4.039873 3.740364 2.207305 2.788793 8 O 1.427956 2.071474 2.075417 1.389520 2.109625 9 O 1.428045 2.071453 2.075390 2.234355 3.296949 6 7 8 9 6 C 0.000000 7 H 1.078404 0.000000 8 O 2.234375 3.296962 0.000000 9 O 1.389411 2.109631 2.301851 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136845 -0.000113 0.094293 2 1 0 1.950029 -0.000295 -0.636530 3 1 0 1.532763 -0.000272 1.124799 4 6 0 -0.981295 0.665179 0.031658 5 1 0 -1.774466 1.394664 0.072423 6 6 0 -0.981408 -0.664956 0.031679 7 1 0 -1.774871 -1.394129 0.072636 8 8 0 0.314030 1.150886 -0.098671 9 8 0 0.313682 -1.150965 -0.098717 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9522787 8.5600418 4.5434703 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6636543801 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\13dioxole_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000050 0.000132 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=7023140. 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) = -267.110479106 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051022 0.000034647 0.000030907 2 1 0.000017273 -0.000005698 -0.000000558 3 1 0.000013460 -0.000006971 -0.000004088 4 6 0.000059251 -0.000005147 -0.000011942 5 1 -0.000003589 -0.000000350 0.000000833 6 6 -0.000009201 -0.000020595 0.000008370 7 1 0.000010868 0.000008717 0.000005550 8 8 -0.000041672 0.000024945 -0.000007352 9 8 0.000004632 -0.000029547 -0.000021720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059251 RMS 0.000022454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049724 RMS 0.000012168 Search for a local minimum. Step number 11 out of a maximum of 47 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 5 6 7 8 9 10 11 DE= -1.21D-07 DEPred=-9.89D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.15D-03 DXMaxT set to 1.41D+00 ITU= 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00516 0.01367 0.02282 0.02813 0.08923 Eigenvalues --- 0.09629 0.11078 0.12043 0.15769 0.16147 Eigenvalues --- 0.20828 0.28192 0.29030 0.33102 0.34134 Eigenvalues --- 0.35170 0.36210 0.36387 0.37791 0.50637 Eigenvalues --- 0.58513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.24971605D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28674 -0.26558 -0.03309 0.01132 0.00060 Iteration 1 RMS(Cart)= 0.00038081 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06610 0.00001 0.00004 0.00003 0.00007 2.06617 R2 2.08615 0.00001 0.00000 0.00002 0.00002 2.08617 R3 2.69845 -0.00001 0.00010 -0.00006 0.00004 2.69848 R4 2.69861 -0.00003 -0.00013 -0.00005 -0.00018 2.69844 R5 2.03787 0.00000 -0.00001 0.00002 0.00001 2.03788 R6 2.51359 -0.00001 0.00000 -0.00001 -0.00002 2.51358 R7 2.62581 -0.00005 0.00001 -0.00013 -0.00013 2.62568 R8 2.03789 0.00000 0.00000 -0.00001 -0.00001 2.03787 R9 2.62561 -0.00001 0.00005 -0.00003 0.00002 2.62563 A1 1.93609 -0.00001 -0.00012 -0.00009 -0.00020 1.93589 A2 1.91599 0.00000 -0.00010 0.00004 -0.00006 1.91593 A3 1.91585 0.00001 0.00006 0.00000 0.00007 1.91592 A4 1.91019 -0.00001 0.00006 -0.00007 -0.00001 1.91018 A5 1.91004 0.00001 0.00006 0.00006 0.00013 1.91017 A6 1.87462 0.00000 0.00003 0.00005 0.00008 1.87471 A7 2.31365 0.00000 -0.00007 -0.00002 -0.00009 2.31356 A8 2.04064 0.00000 0.00003 0.00002 0.00005 2.04068 A9 1.92797 0.00000 0.00004 0.00000 0.00004 1.92801 A10 2.31342 0.00001 -0.00004 0.00005 0.00001 2.31343 A11 1.92806 0.00000 -0.00004 0.00003 -0.00001 1.92805 A12 2.04078 -0.00001 0.00008 -0.00009 -0.00001 2.04077 A13 1.81597 0.00000 0.00000 0.00010 0.00010 1.81607 A14 1.81596 0.00000 0.00008 0.00004 0.00012 1.81608 D1 2.40115 0.00001 -0.00024 -0.00050 -0.00074 2.40041 D2 -1.75318 -0.00001 -0.00041 -0.00063 -0.00103 -1.75422 D3 0.31889 0.00000 -0.00028 -0.00056 -0.00084 0.31805 D4 -2.40128 0.00000 0.00033 0.00052 0.00085 -2.40044 D5 1.75323 0.00001 0.00039 0.00058 0.00097 1.75420 D6 -0.31894 0.00001 0.00027 0.00060 0.00087 -0.31807 D7 -0.00020 0.00000 -0.00006 0.00035 0.00029 0.00009 D8 3.09260 0.00000 -0.00008 0.00019 0.00011 3.09272 D9 -3.09288 0.00001 0.00001 0.00021 0.00022 -3.09266 D10 -0.00008 0.00001 -0.00001 0.00005 0.00004 -0.00004 D11 2.98262 0.00000 0.00025 0.00020 0.00045 2.98307 D12 -0.19937 0.00000 0.00019 0.00032 0.00051 -0.19886 D13 0.19948 -0.00001 -0.00015 -0.00040 -0.00056 0.19892 D14 -2.98243 -0.00001 -0.00017 -0.00053 -0.00070 -2.98313 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001287 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-2.737128D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1039 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0784 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3301 -DE/DX = 0.0 ! ! R7 R(4,8) 1.3895 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0784 -DE/DX = 0.0 ! ! R9 R(6,9) 1.3894 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.93 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.7782 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.7702 -DE/DX = 0.0 ! ! A4 A(3,1,8) 109.4458 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.4375 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4081 -DE/DX = 0.0 ! ! A7 A(5,4,6) 132.5624 -DE/DX = 0.0 ! ! A8 A(5,4,8) 116.9198 -DE/DX = 0.0 ! ! A9 A(6,4,8) 110.4647 -DE/DX = 0.0 ! ! A10 A(4,6,7) 132.5491 -DE/DX = 0.0 ! ! A11 A(4,6,9) 110.4699 -DE/DX = 0.0 ! ! A12 A(7,6,9) 116.9282 -DE/DX = 0.0 ! ! A13 A(1,8,4) 104.0477 -DE/DX = 0.0 ! ! A14 A(1,9,6) 104.0468 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 137.5757 -DE/DX = 0.0 ! ! D2 D(3,1,8,4) -100.4498 -DE/DX = 0.0 ! ! D3 D(9,1,8,4) 18.2711 -DE/DX = 0.0 ! ! D4 D(2,1,9,6) -137.5834 -DE/DX = 0.0 ! ! D5 D(3,1,9,6) 100.4526 -DE/DX = 0.0 ! ! D6 D(8,1,9,6) -18.2737 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0114 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 177.1932 -DE/DX = 0.0 ! ! D9 D(8,4,6,7) -177.2089 -DE/DX = 0.0 ! ! D10 D(8,4,6,9) -0.0043 -DE/DX = 0.0 ! ! D11 D(5,4,8,1) 170.8915 -DE/DX = 0.0 ! ! D12 D(6,4,8,1) -11.4232 -DE/DX = 0.0 ! ! D13 D(4,6,9,1) 11.4292 -DE/DX = 0.0 ! ! D14 D(7,6,9,1) -170.8804 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059321 0.091955 -0.474002 2 1 0 2.026055 0.194304 0.026319 3 1 0 1.191392 -0.067380 -1.558374 4 6 0 -0.960259 -0.535044 0.205134 5 1 0 -1.719005 -1.254355 0.469379 6 6 0 -0.996932 0.779785 0.007295 7 1 0 -1.796100 1.502323 0.054466 8 8 0 0.340513 -1.008447 0.084109 9 8 0 0.276920 1.266929 -0.258142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093331 0.000000 3 H 1.103944 1.810081 0.000000 4 C 2.221048 3.079285 2.821041 0.000000 5 H 3.228252 4.039851 3.740469 1.078392 0.000000 6 C 2.221020 3.079221 2.820952 1.330136 2.207405 7 H 3.228288 4.039873 3.740364 2.207305 2.788793 8 O 1.427956 2.071474 2.075417 1.389520 2.109625 9 O 1.428045 2.071453 2.075390 2.234355 3.296949 6 7 8 9 6 C 0.000000 7 H 1.078404 0.000000 8 O 2.234375 3.296962 0.000000 9 O 1.389411 2.109631 2.301851 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136845 -0.000113 0.094293 2 1 0 1.950029 -0.000295 -0.636530 3 1 0 1.532763 -0.000272 1.124799 4 6 0 -0.981295 0.665179 0.031658 5 1 0 -1.774466 1.394664 0.072423 6 6 0 -0.981408 -0.664956 0.031679 7 1 0 -1.774871 -1.394129 0.072636 8 8 0 0.314030 1.150886 -0.098671 9 8 0 0.313682 -1.150965 -0.098717 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9522787 8.5600418 4.5434703 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 Alpha occ. eigenvalues -- -1.10931 -1.01363 -0.76946 -0.65008 -0.61309 Alpha occ. eigenvalues -- -0.53937 -0.50520 -0.45207 -0.44140 -0.38871 Alpha occ. eigenvalues -- -0.36720 -0.35245 -0.33762 -0.19598 Alpha virt. eigenvalues -- 0.03790 0.11564 0.11925 0.13058 0.14109 Alpha virt. eigenvalues -- 0.16652 0.16679 0.19472 0.32412 0.39146 Alpha virt. eigenvalues -- 0.48285 0.51816 0.53327 0.54517 0.58039 Alpha virt. eigenvalues -- 0.60430 0.62295 0.66866 0.72943 0.80968 Alpha virt. eigenvalues -- 0.82783 0.83269 0.86843 0.89891 0.95998 Alpha virt. eigenvalues -- 1.00707 1.03439 1.05741 1.05966 1.15381 Alpha virt. eigenvalues -- 1.21344 1.28672 1.39381 1.44123 1.45481 Alpha virt. eigenvalues -- 1.51822 1.57122 1.68530 1.71656 1.86092 Alpha virt. eigenvalues -- 1.91130 1.93719 1.97937 1.99330 2.06431 Alpha virt. eigenvalues -- 2.14216 2.18724 2.24281 2.26772 2.37804 Alpha virt. eigenvalues -- 2.42039 2.52237 2.55137 2.68970 2.71550 Alpha virt. eigenvalues -- 2.72849 2.86872 2.90446 3.10260 3.91114 Alpha virt. eigenvalues -- 4.02933 4.14595 4.29395 4.33725 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 1 1 C 1S 0.00001 0.00002 0.99304 0.00001 0.00000 2 2S 0.00017 0.00032 0.04864 -0.00046 0.00000 3 2PX -0.00012 -0.00024 -0.00103 -0.00016 0.00000 4 2PY -0.00037 0.00019 0.00000 0.00000 -0.00001 5 2PZ -0.00004 -0.00008 -0.00016 -0.00008 0.00000 6 3S -0.00129 -0.00249 -0.01356 0.00268 0.00001 7 3PX 0.00035 0.00067 0.00059 -0.00191 -0.00001 8 3PY 0.00106 -0.00055 0.00000 0.00000 -0.00029 9 3PZ 0.00016 0.00032 -0.00044 0.00031 0.00000 10 4XX 0.00008 0.00015 -0.00871 0.00026 0.00000 11 4YY 0.00017 0.00033 -0.00873 0.00005 0.00000 12 4ZZ 0.00002 0.00004 -0.00882 -0.00011 0.00000 13 4XY 0.00017 -0.00009 0.00000 0.00000 -0.00007 14 4XZ 0.00002 0.00004 0.00000 0.00008 0.00000 15 4YZ 0.00005 -0.00003 0.00000 0.00000 0.00003 16 2 H 1S 0.00008 0.00015 -0.00019 -0.00001 0.00000 17 2S 0.00006 0.00012 0.00235 0.00036 0.00000 18 3 H 1S 0.00006 0.00012 -0.00007 -0.00024 0.00000 19 2S -0.00001 -0.00001 0.00285 -0.00005 0.00000 20 4 C 1S -0.00001 0.00000 -0.00010 0.69895 0.70499 21 2S -0.00005 0.00028 -0.00034 0.03412 0.03511 22 2PX -0.00017 0.00031 0.00006 0.00077 0.00077 23 2PY -0.00001 0.00015 0.00015 0.00042 -0.00010 24 2PZ 0.00001 -0.00004 0.00000 -0.00003 -0.00006 25 3S 0.00102 -0.00184 0.00055 -0.00464 -0.01148 26 3PX 0.00124 -0.00112 0.00114 -0.00019 0.00014 27 3PY -0.00010 -0.00052 -0.00080 -0.00012 0.00280 28 3PZ -0.00009 0.00015 0.00001 -0.00005 0.00001 29 4XX -0.00008 0.00010 0.00018 -0.00649 -0.00620 30 4YY -0.00014 0.00004 -0.00001 -0.00656 -0.00631 31 4ZZ -0.00004 0.00000 -0.00012 -0.00693 -0.00683 32 4XY 0.00001 0.00011 -0.00002 0.00002 -0.00004 33 4XZ 0.00001 -0.00001 0.00001 -0.00005 -0.00006 34 4YZ 0.00000 -0.00002 -0.00001 0.00001 -0.00001 35 5 H 1S 0.00006 0.00010 0.00008 -0.00043 -0.00031 36 2S 0.00029 -0.00002 0.00066 0.00114 0.00121 37 6 C 1S 0.00000 -0.00001 -0.00010 0.70466 -0.69929 38 2S 0.00025 0.00012 -0.00034 0.03441 -0.03483 39 2PX 0.00035 0.00004 0.00006 0.00078 -0.00077 40 2PY -0.00013 -0.00009 -0.00015 -0.00042 -0.00010 41 2PZ -0.00004 -0.00001 0.00000 -0.00003 0.00006 42 3S -0.00209 -0.00024 0.00055 -0.00473 0.01145 43 3PX -0.00163 0.00036 0.00114 -0.00018 -0.00014 44 3PY 0.00037 0.00038 0.00080 0.00010 0.00280 45 3PZ 0.00018 0.00001 0.00001 -0.00005 -0.00001 46 4XX 0.00013 -0.00001 0.00018 -0.00654 0.00614 47 4YY 0.00011 -0.00009 -0.00001 -0.00661 0.00625 48 4ZZ 0.00002 -0.00003 -0.00012 -0.00699 0.00677 49 4XY -0.00008 -0.00007 0.00002 -0.00002 -0.00004 50 4XZ -0.00001 0.00001 0.00001 -0.00005 0.00006 51 4YZ 0.00001 0.00001 0.00001 -0.00001 -0.00001 52 7 H 1S 0.00004 0.00011 0.00008 -0.00043 0.00031 53 2S -0.00019 0.00023 0.00066 0.00115 -0.00120 54 8 O 1S -0.30223 0.94560 -0.00007 0.00004 -0.00005 55 2S -0.00778 0.02460 0.00000 0.00043 0.00011 56 2PX 0.00010 -0.00028 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3PZ -0.01286 0.27150 0.08617 0.34141 -0.10615 46 4XX 0.46823 -0.13468 0.00905 0.07986 0.07611 47 4YY -0.04650 -0.09888 0.23807 0.08452 0.03312 48 4ZZ -0.51819 0.23116 -0.36264 -0.14410 -0.14193 49 4XY -0.00352 0.17147 -0.05479 -0.03210 0.00536 50 4XZ -0.11946 0.15330 0.32898 0.46372 -0.29722 51 4YZ 0.18037 0.51324 -0.12598 0.40409 0.05131 52 7 H 1S -0.14977 -0.08888 -0.04777 0.02244 -0.04811 53 2S 0.23122 -0.34687 0.12158 0.11387 0.11414 54 8 O 1S -0.01715 0.02013 -0.00555 -0.00141 0.01801 55 2S 0.31840 0.10358 0.18778 0.00289 0.14353 56 2PX -0.21089 0.07265 0.03867 -0.01691 -0.00803 57 2PY -0.17037 0.02780 -0.07085 -0.00923 0.00269 58 2PZ 0.04220 0.00909 0.02058 -0.08568 -0.06895 59 3S -0.00548 -0.83322 -0.26838 0.12440 -0.59753 60 3PX 0.12217 0.16062 0.13524 -0.09462 0.19257 61 3PY 0.17201 0.19271 0.07270 0.02593 0.21144 62 3PZ -0.09294 -0.11282 -0.06876 0.34989 0.27812 63 4XX -0.15152 0.18326 -0.06201 -0.10094 -0.06254 64 4YY -0.01251 0.04192 0.03178 -0.10616 -0.09720 65 4ZZ 0.22756 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2.72849 1 1 C 1S -0.00003 0.07825 -0.00002 0.00293 -0.00003 2 2S 0.00018 -0.41730 -0.00011 0.13867 -0.00034 3 2PX -0.00025 0.58411 -0.00008 -0.07492 0.00009 4 2PY -0.04070 -0.00016 -0.69540 -0.00033 -0.16206 5 2PZ -0.00005 0.12463 0.00000 0.00018 -0.00003 6 3S 0.00085 -2.24643 0.00015 -0.19139 0.00095 7 3PX -0.00035 0.77742 -0.00013 -0.17060 0.00034 8 3PY 0.06891 0.00001 -0.68727 0.00034 0.10308 9 3PZ -0.00014 0.20069 -0.00004 -0.09075 0.00017 10 4XX 0.00017 -0.37942 0.00024 0.50844 -0.00130 11 4YY -0.00006 -0.10832 -0.00025 -0.63993 0.00173 12 4ZZ -0.00018 0.64474 -0.00003 0.13860 -0.00046 13 4XY -0.03908 -0.00005 0.83708 -0.00027 0.02208 14 4XZ 0.00026 -0.03618 0.00009 0.12578 -0.00028 15 4YZ -0.28142 -0.00020 0.13548 0.00015 0.05780 16 2 H 1S 0.00009 0.10946 0.00003 -0.06887 0.00017 17 2S -0.00011 0.14362 -0.00005 0.11248 -0.00035 18 3 H 1S -0.00008 -0.10924 0.00000 -0.09360 0.00026 19 2S 0.00000 0.21731 -0.00002 0.17248 -0.00048 20 4 C 1S 0.00308 0.03430 0.01278 0.02338 0.09728 21 2S 0.02861 -0.30974 -0.05248 -0.16247 -0.34100 22 2PX 0.01729 -0.28949 -0.28087 -0.31212 -0.28398 23 2PY 0.04723 -0.11942 -0.35872 -0.17435 0.47412 24 2PZ -0.03140 0.01829 0.01032 0.05493 0.02978 25 3S -0.28956 -0.48448 -0.91374 -0.50393 -3.92848 26 3PX -0.09959 -0.39415 -0.85362 -0.17314 -1.19427 27 3PY 0.16689 0.05323 0.11283 -0.17886 1.77783 28 3PZ 0.04130 0.04289 0.01891 0.01577 0.10008 29 4XX 0.11061 -0.34785 -0.48222 -0.09525 0.09507 30 4YY -0.06135 0.14197 0.56483 -0.05017 -0.79716 31 4ZZ -0.06544 0.34962 0.07129 0.17164 0.78899 32 4XY 0.01130 0.05800 -0.14008 -0.32833 0.19409 33 4XZ 0.42974 0.05454 0.02708 0.07234 0.07319 34 4YZ 0.58473 -0.01096 0.08907 0.06654 0.00003 35 5 H 1S -0.03054 0.13226 -0.06452 -0.04360 0.23020 36 2S -0.04025 -0.14196 -0.13992 0.09015 -0.53447 37 6 C 1S -0.00311 0.03427 -0.01276 0.02287 -0.09737 38 2S -0.02841 -0.30989 0.05253 -0.16089 0.34194 39 2PX -0.01709 -0.28948 0.28064 -0.31089 0.28574 40 2PY 0.04716 0.11957 -0.35873 0.17717 0.47315 41 2PZ 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0.00006 0.00003 0.06616 0.00002 18 3 H 1S -0.03077 -0.00002 0.00001 0.19840 -0.00002 19 2S -0.15168 0.00007 0.00002 -0.05262 -0.00006 20 4 C 1S 0.01509 0.00776 0.03099 0.08037 0.04614 21 2S -0.22707 -0.00231 -0.22710 -0.53662 -0.39614 22 2PX -0.36387 -0.28190 -0.28545 0.03218 0.09521 23 2PY -0.08238 -0.42193 -0.23221 0.01997 -0.09209 24 2PZ 0.02569 0.03477 0.03679 -0.01803 -0.01305 25 3S -0.66609 -0.19084 -0.89149 -0.76961 2.88221 26 3PX -0.37534 -0.50476 -0.87340 -0.35769 2.01847 27 3PY -0.23556 -0.15181 -0.26606 -0.04150 -0.96268 28 3PZ 0.02847 0.07165 0.11567 0.05531 -0.14482 29 4XX -0.44608 -0.51246 -0.26744 0.37603 0.26884 30 4YY 0.19185 0.60889 0.21840 0.30236 0.30895 31 4ZZ 0.14701 0.00902 0.17820 0.38041 0.10383 32 4XY -0.13252 0.48812 -0.86583 0.13444 -0.05591 33 4XZ 0.03172 0.08147 0.08372 -0.00039 -0.01216 34 4YZ -0.00332 -0.04065 0.05797 -0.02423 0.00081 35 5 H 1S 0.05082 0.21567 -0.29973 0.04086 0.00028 36 2S -0.01749 -0.18782 0.05966 -0.00299 0.64092 37 6 C 1S 0.01509 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0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04053 0.44885 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00164 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00421 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00580 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53914 72 2PY 0.00000 0.66474 73 2PZ 0.00000 0.00000 0.82404 74 3S 0.00000 0.00000 0.00000 0.73086 75 3PX 0.14002 0.00000 0.00000 0.00000 0.14729 76 3PY 0.00000 0.21210 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29534 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00144 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00791 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27085 77 3PZ 0.00000 0.42620 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00070 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71051 3 2PX 0.67263 4 2PY 0.53051 5 2PZ 0.77994 6 3S 0.45827 7 3PX 0.18301 8 3PY 0.09876 9 3PZ 0.29795 10 4XX 0.00610 11 4YY 0.00369 12 4ZZ 0.00873 13 4XY 0.02468 14 4XZ 0.02004 15 4YZ 0.01139 16 2 H 1S 0.53975 17 2S 0.30143 18 3 H 1S 0.53981 19 2S 0.32561 20 4 C 1S 1.99165 21 2S 0.70770 22 2PX 0.62548 23 2PY 0.77080 24 2PZ 0.64298 25 3S 0.44918 26 3PX 0.11668 27 3PY 0.16230 28 3PZ 0.43842 29 4XX 0.01376 30 4YY 0.00874 31 4ZZ -0.02627 32 4XY 0.02045 33 4XZ 0.00897 34 4YZ 0.00898 35 5 H 1S 0.52714 36 2S 0.30800 37 6 C 1S 1.99165 38 2S 0.70770 39 2PX 0.62559 40 2PY 0.77077 41 2PZ 0.64294 42 3S 0.44914 43 3PX 0.11669 44 3PY 0.16230 45 3PZ 0.43837 46 4XX 0.01377 47 4YY 0.00873 48 4ZZ -0.02627 49 4XY 0.02046 50 4XZ 0.00897 51 4YZ 0.00898 52 7 H 1S 0.52714 53 2S 0.30800 54 8 O 1S 1.99238 55 2S 0.90236 56 2PX 0.81762 57 2PY 0.96238 58 2PZ 1.13051 59 3S 1.00049 60 3PX 0.40396 61 3PY 0.56001 62 3PZ 0.68726 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01417 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90236 71 2PX 0.81761 72 2PY 0.96242 73 2PZ 1.13049 74 3S 1.00049 75 3PX 0.40391 76 3PY 0.56005 77 3PZ 0.68725 78 4XX 0.01030 79 4YY -0.00009 80 4ZZ -0.01417 81 4XY 0.01075 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655200 0.370683 0.352079 -0.060702 0.006378 -0.060701 2 H 0.370683 0.593137 -0.066953 0.004578 -0.000198 0.004576 3 H 0.352079 -0.066953 0.673754 0.007504 -0.000050 0.007508 4 C -0.060702 0.004578 0.007504 4.824742 0.372547 0.629295 5 H 0.006378 -0.000198 -0.000050 0.372547 0.529472 -0.041798 6 C -0.060701 0.004576 0.007508 0.629295 -0.041798 4.824663 7 H 0.006379 -0.000198 -0.000050 -0.041806 0.000926 0.372547 8 O 0.264430 -0.032225 -0.054182 0.249791 -0.034813 -0.046109 9 O 0.264390 -0.032222 -0.054183 -0.046117 0.002674 0.249813 7 8 9 1 C 0.006379 0.264430 0.264390 2 H -0.000198 -0.032225 -0.032222 3 H -0.000050 -0.054182 -0.054183 4 C -0.041806 0.249791 -0.046117 5 H 0.000926 -0.034813 0.002674 6 C 0.372547 -0.046109 0.249813 7 H 0.529485 0.002673 -0.034814 8 O 0.002673 8.165822 -0.042710 9 O -0.034814 -0.042710 8.165845 Mulliken charges: 1 1 C 0.201864 2 H 0.158821 3 H 0.134573 4 C 0.060168 5 H 0.164862 6 C 0.060206 7 H 0.164858 8 O -0.472677 9 O -0.472676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495259 4 C 0.225030 6 C 0.225064 8 O -0.472677 9 O -0.472676 Electronic spatial extent (au): = 296.4221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5948 Y= 0.0000 Z= 0.3899 Tot= 0.7112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0471 YY= -30.8550 ZZ= -29.5580 XY= -0.0012 XZ= -0.1005 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7729 YY= -3.0350 ZZ= -1.7379 XY= -0.0012 XZ= -0.1005 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1057 YYY= 0.0028 ZZZ= -0.8381 XYY= -6.3065 XXY= -0.0020 XXZ= -0.3977 XZZ= 3.2701 YZZ= -0.0007 YYZ= 0.3661 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6191 YYYY= -155.0357 ZZZZ= -35.1891 XXXY= 0.0020 XXXZ= -3.0558 YYYX= -0.0039 YYYZ= -0.0006 ZZZX= 0.1119 ZZZY= -0.0001 XXYY= -46.7585 XXZZ= -36.6555 YYZZ= -32.2976 XXYZ= -0.0005 YYXZ= -0.0883 ZZXY= 0.0004 N-N= 1.776636543801D+02 E-N=-9.803329182968D+02 KE= 2.647881679078D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176764 29.026940 2 O -19.176757 29.027098 3 O -10.292827 15.888546 4 O -10.235185 15.873858 5 O -10.234284 15.887497 6 O -1.109313 2.289606 7 O -1.013634 2.786211 8 O -0.769463 1.767312 9 O -0.650080 1.926314 10 O -0.613088 1.765067 11 O -0.539374 1.341802 12 O -0.505205 1.277586 13 O -0.452068 1.631229 14 O -0.441399 1.749561 15 O -0.388709 2.034666 16 O -0.367203 2.411615 17 O -0.352452 1.370898 18 O -0.337621 2.362636 19 O -0.195978 1.975641 20 V 0.037902 1.654205 21 V 0.115643 1.810959 22 V 0.119249 1.063864 23 V 0.130582 1.302670 24 V 0.141091 1.850806 25 V 0.166523 1.457839 26 V 0.166787 1.209343 27 V 0.194724 2.514178 28 V 0.324125 1.771185 29 V 0.391459 2.409262 30 V 0.482847 1.804351 31 V 0.518165 2.100438 32 V 0.533272 2.399256 33 V 0.545167 2.660608 34 V 0.580394 1.856105 35 V 0.604304 2.567657 36 V 0.622950 2.168080 37 V 0.668660 2.012000 38 V 0.729433 2.130468 39 V 0.809682 2.683558 40 V 0.827831 2.796728 41 V 0.832694 2.634705 42 V 0.868432 2.432543 43 V 0.898914 2.692059 44 V 0.959984 3.300206 45 V 1.007074 2.498383 46 V 1.034387 2.498411 47 V 1.057407 3.078647 48 V 1.059660 2.787916 49 V 1.153808 2.738755 50 V 1.213436 2.661578 51 V 1.286723 3.091715 52 V 1.393815 2.491827 53 V 1.441230 2.704876 54 V 1.454807 2.737074 55 V 1.518218 2.852309 56 V 1.571215 2.712057 57 V 1.685295 2.815444 58 V 1.716556 2.747561 59 V 1.860917 3.318039 60 V 1.911303 3.617231 61 V 1.937194 3.621764 62 V 1.979371 3.841185 63 V 1.993301 3.555201 64 V 2.064307 3.604182 65 V 2.142161 3.556992 66 V 2.187243 3.889921 67 V 2.242814 3.531639 68 V 2.267716 3.591689 69 V 2.378041 3.637281 70 V 2.420390 3.728299 71 V 2.522367 3.775579 72 V 2.551375 4.350313 73 V 2.689703 4.423671 74 V 2.715504 4.283122 75 V 2.728494 4.876512 76 V 2.868722 4.609371 77 V 2.904459 4.699854 78 V 3.102599 4.776856 79 V 3.911141 10.626425 80 V 4.029328 11.035491 81 V 4.145951 10.298288 82 V 4.293948 10.139745 83 V 4.337248 10.004216 Total kinetic energy from orbitals= 2.647881679078D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d)|C3H4O2|ALS15|08-Fe b-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral =grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.0593207 003,0.0919547417,-0.4740018319|H,2.0260552535,0.1943040117,0.026319179 9|H,1.1913919413,-0.0673797031,-1.5583739542|C,-0.9602590944,-0.535044 2078,0.2051339366|H,-1.7190054225,-1.2543547844,0.4693791993|C,-0.9969 319977,0.7797850128,0.0072945242|H,-1.7960996702,1.5023225937,0.054465 8094|O,0.3405127383,-1.0084472893,0.0841093873|O,0.2769195215,1.266929 1148,-0.2581417206||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791 |RMSD=8.794e-009|RMSF=2.245e-005|Dipole=-0.2643037,-0.0208044,-0.08948 55|Quadrupole=3.2907257,-2.2342075,-1.0565182,-0.0092033,-1.0914734,0. 149717|PG=C01 [X(C3H4O2)]||@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 2 minutes 33.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 10:11:04 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=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=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\13dioxole_min_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0593207003,0.0919547417,-0.4740018319 H,0,2.0260552535,0.1943040117,0.0263191799 H,0,1.1913919413,-0.0673797031,-1.5583739542 C,0,-0.9602590944,-0.5350442078,0.2051339366 H,0,-1.7190054225,-1.2543547844,0.4693791993 C,0,-0.9969319977,0.7797850128,0.0072945242 H,0,-1.7960996702,1.5023225937,0.0544658094 O,0,0.3405127383,-1.0084472893,0.0841093873 O,0,0.2769195215,1.2669291148,-0.2581417206 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1039 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.428 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.428 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0784 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3301 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.3895 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.93 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 109.7782 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.7702 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 109.4458 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 109.4375 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4081 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 132.5624 calculate D2E/DX2 analytically ! ! A8 A(5,4,8) 116.9198 calculate D2E/DX2 analytically ! ! A9 A(6,4,8) 110.4647 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 132.5491 calculate D2E/DX2 analytically ! ! A11 A(4,6,9) 110.4699 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 116.9282 calculate D2E/DX2 analytically ! ! A13 A(1,8,4) 104.0477 calculate D2E/DX2 analytically ! ! A14 A(1,9,6) 104.0468 calculate D2E/DX2 analytically ! ! D1 D(2,1,8,4) 137.5757 calculate D2E/DX2 analytically ! ! D2 D(3,1,8,4) -100.4498 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,4) 18.2711 calculate D2E/DX2 analytically ! ! D4 D(2,1,9,6) -137.5834 calculate D2E/DX2 analytically ! ! D5 D(3,1,9,6) 100.4526 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,6) -18.2737 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -0.0114 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,9) 177.1932 calculate D2E/DX2 analytically ! ! D9 D(8,4,6,7) -177.2089 calculate D2E/DX2 analytically ! ! D10 D(8,4,6,9) -0.0043 calculate D2E/DX2 analytically ! ! D11 D(5,4,8,1) 170.8915 calculate D2E/DX2 analytically ! ! D12 D(6,4,8,1) -11.4232 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,1) 11.4292 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,1) -170.8804 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 1.059321 0.091955 -0.474002 2 1 0 2.026055 0.194304 0.026319 3 1 0 1.191392 -0.067380 -1.558374 4 6 0 -0.960259 -0.535044 0.205134 5 1 0 -1.719005 -1.254355 0.469379 6 6 0 -0.996932 0.779785 0.007295 7 1 0 -1.796100 1.502323 0.054466 8 8 0 0.340513 -1.008447 0.084109 9 8 0 0.276920 1.266929 -0.258142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093331 0.000000 3 H 1.103944 1.810081 0.000000 4 C 2.221048 3.079285 2.821041 0.000000 5 H 3.228252 4.039851 3.740469 1.078392 0.000000 6 C 2.221020 3.079221 2.820952 1.330136 2.207405 7 H 3.228288 4.039873 3.740364 2.207305 2.788793 8 O 1.427956 2.071474 2.075417 1.389520 2.109625 9 O 1.428045 2.071453 2.075390 2.234355 3.296949 6 7 8 9 6 C 0.000000 7 H 1.078404 0.000000 8 O 2.234375 3.296962 0.000000 9 O 1.389411 2.109631 2.301851 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136845 -0.000113 0.094293 2 1 0 1.950029 -0.000295 -0.636530 3 1 0 1.532763 -0.000272 1.124799 4 6 0 -0.981295 0.665179 0.031658 5 1 0 -1.774466 1.394664 0.072423 6 6 0 -0.981408 -0.664956 0.031679 7 1 0 -1.774871 -1.394129 0.072636 8 8 0 0.314030 1.150886 -0.098671 9 8 0 0.313682 -1.150965 -0.098717 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9522787 8.5600418 4.5434703 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.148325714617 -0.000212604506 0.178188502879 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.148325714617 -0.000212604506 0.178188502879 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.148325714617 -0.000212604506 0.178188502879 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.148325714617 -0.000212604506 0.178188502879 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.685021594203 -0.000557189514 -1.202868068654 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 3.685021594203 -0.000557189514 -1.202868068654 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 2.896501454649 -0.000514723029 2.125562465218 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 2.896501454649 -0.000514723029 2.125562465218 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -1.854379705561 1.257006864370 0.059824250921 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 -1.854379705561 1.257006864370 0.059824250921 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 -1.854379705561 1.257006864370 0.059824250921 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -1.854379705561 1.257006864370 0.059824250921 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -3.353255663992 2.635532219621 0.136859954344 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -3.353255663992 2.635532219621 0.136859954344 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -1.854591498631 -1.256585485138 0.059865038347 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 -1.854591498631 -1.256585485138 0.059865038347 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 -1.854591498631 -1.256585485138 0.059865038347 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -1.854591498631 -1.256585485138 0.059865038347 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.354019665649 -2.634522861238 0.137261793404 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -3.354019665649 -2.634522861238 0.137261793404 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.593430720723 2.174859520844 -0.186461904690 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 0.593430720723 2.174859520844 -0.186461904690 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 0.593430720723 2.174859520844 -0.186461904690 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.593430720723 2.174859520844 -0.186461904690 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.592772431557 -2.175008282619 -0.186548457459 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 0.592772431557 -2.175008282619 -0.186548457459 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 0.592772431557 -2.175008282619 -0.186548457459 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.592772431557 -2.175008282619 -0.186548457459 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6636543801 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\13dioxole_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023140. 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) = -267.110479106 A.U. after 1 cycles NFock= 1 Conv=0.55D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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 canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.20D-07 1.62D-04. 20 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.30D-10 3.86D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.52D-13 1.04D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.76D-16 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 159 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 Alpha occ. eigenvalues -- -1.10931 -1.01363 -0.76946 -0.65008 -0.61309 Alpha occ. eigenvalues -- -0.53937 -0.50521 -0.45207 -0.44140 -0.38871 Alpha occ. eigenvalues -- -0.36720 -0.35245 -0.33762 -0.19598 Alpha virt. eigenvalues -- 0.03790 0.11564 0.11925 0.13058 0.14109 Alpha virt. eigenvalues -- 0.16652 0.16679 0.19472 0.32412 0.39146 Alpha virt. eigenvalues -- 0.48285 0.51816 0.53327 0.54517 0.58039 Alpha virt. eigenvalues -- 0.60430 0.62295 0.66866 0.72943 0.80968 Alpha virt. eigenvalues -- 0.82783 0.83269 0.86843 0.89891 0.95998 Alpha virt. eigenvalues -- 1.00707 1.03439 1.05741 1.05966 1.15381 Alpha virt. eigenvalues -- 1.21344 1.28672 1.39381 1.44123 1.45481 Alpha virt. eigenvalues -- 1.51822 1.57122 1.68530 1.71656 1.86092 Alpha virt. eigenvalues -- 1.91130 1.93719 1.97937 1.99330 2.06431 Alpha virt. eigenvalues -- 2.14216 2.18724 2.24281 2.26772 2.37804 Alpha virt. eigenvalues -- 2.42039 2.52237 2.55137 2.68970 2.71550 Alpha virt. eigenvalues -- 2.72849 2.86872 2.90446 3.10260 3.91114 Alpha virt. eigenvalues -- 4.02933 4.14595 4.29395 4.33725 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 1 1 C 1S 0.00001 0.00002 0.99304 0.00001 0.00000 2 2S 0.00016 0.00033 0.04864 -0.00046 0.00000 3 2PX -0.00012 -0.00024 -0.00103 -0.00016 0.00000 4 2PY -0.00037 0.00019 0.00000 0.00000 -0.00001 5 2PZ -0.00004 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00126 -0.00251 -0.01356 0.00268 0.00001 7 3PX 0.00034 0.00068 0.00059 -0.00191 -0.00001 8 3PY 0.00107 -0.00053 0.00000 0.00000 -0.00029 9 3PZ 0.00016 0.00032 -0.00044 0.00031 0.00000 10 4XX 0.00008 0.00015 -0.00871 0.00026 0.00000 11 4YY 0.00017 0.00034 -0.00873 0.00005 0.00000 12 4ZZ 0.00002 0.00004 -0.00882 -0.00011 0.00000 13 4XY 0.00017 -0.00009 0.00000 0.00000 -0.00007 14 4XZ 0.00002 0.00004 0.00000 0.00008 0.00000 15 4YZ 0.00005 -0.00003 0.00000 0.00000 0.00003 16 2 H 1S 0.00008 0.00015 -0.00019 -0.00001 0.00000 17 2S 0.00006 0.00012 0.00235 0.00036 0.00000 18 3 H 1S 0.00006 0.00012 -0.00007 -0.00024 0.00000 19 2S -0.00001 -0.00001 0.00285 -0.00005 0.00000 20 4 C 1S -0.00001 0.00000 -0.00010 0.69890 0.70504 21 2S -0.00005 0.00028 -0.00034 0.03412 0.03511 22 2PX -0.00017 0.00031 0.00006 0.00077 0.00077 23 2PY -0.00001 0.00015 0.00015 0.00042 -0.00010 24 2PZ 0.00001 -0.00004 0.00000 -0.00003 -0.00006 25 3S 0.00104 -0.00183 0.00055 -0.00464 -0.01148 26 3PX 0.00125 -0.00110 0.00114 -0.00019 0.00014 27 3PY -0.00009 -0.00052 -0.00080 -0.00012 0.00280 28 3PZ -0.00009 0.00015 0.00001 -0.00005 0.00001 29 4XX -0.00008 0.00010 0.00018 -0.00649 -0.00620 30 4YY -0.00014 0.00004 -0.00001 -0.00656 -0.00631 31 4ZZ -0.00004 0.00000 -0.00012 -0.00693 -0.00683 32 4XY 0.00001 0.00011 -0.00002 0.00002 -0.00004 33 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 34 4YZ 0.00000 -0.00002 -0.00001 0.00001 -0.00001 35 5 H 1S 0.00006 0.00010 0.00008 -0.00043 -0.00031 36 2S 0.00029 -0.00002 0.00066 0.00114 0.00121 37 6 C 1S 0.00000 -0.00001 -0.00010 0.70471 -0.69924 38 2S 0.00025 0.00013 -0.00034 0.03441 -0.03483 39 2PX 0.00035 0.00005 0.00006 0.00078 -0.00077 40 2PY -0.00013 -0.00009 -0.00015 -0.00042 -0.00010 41 2PZ -0.00004 -0.00002 0.00000 -0.00003 0.00006 42 3S -0.00209 -0.00026 0.00055 -0.00473 0.01145 43 3PX -0.00164 0.00034 0.00114 -0.00018 -0.00014 44 3PY 0.00036 0.00038 0.00080 0.00010 0.00280 45 3PZ 0.00018 0.00002 0.00001 -0.00005 -0.00001 46 4XX 0.00013 -0.00001 0.00018 -0.00654 0.00614 47 4YY 0.00011 -0.00009 -0.00001 -0.00662 0.00625 48 4ZZ 0.00002 -0.00003 -0.00012 -0.00699 0.00677 49 4XY -0.00008 -0.00007 0.00002 -0.00002 -0.00004 50 4XZ -0.00001 0.00001 0.00001 -0.00005 0.00006 51 4YZ 0.00001 0.00001 0.00001 -0.00001 -0.00001 52 7 H 1S 0.00004 0.00011 0.00008 -0.00043 0.00031 53 2S -0.00019 0.00022 0.00066 0.00115 -0.00120 54 8 O 1S -0.31287 0.94213 -0.00007 0.00004 -0.00005 55 2S -0.00805 0.02451 0.00000 0.00043 0.00011 56 2PX 0.00011 -0.00028 -0.00010 0.00003 0.00003 57 2PY 0.00030 -0.00084 -0.00001 -0.00007 0.00003 58 2PZ -0.00004 0.00017 -0.00001 0.00004 -0.00001 59 3S -0.00438 0.01214 0.00124 -0.00178 0.00047 60 3PX 0.00018 -0.00021 0.00058 0.00030 0.00073 61 3PY 0.00007 -0.00039 0.00046 0.00099 0.00020 62 3PZ -0.00008 0.00005 0.00001 -0.00034 -0.00005 63 4XX 0.00259 -0.00776 -0.00023 -0.00019 -0.00051 64 4YY 0.00256 -0.00781 -0.00054 0.00014 -0.00013 65 4ZZ 0.00260 -0.00769 0.00010 0.00040 0.00020 66 4XY -0.00002 0.00001 0.00024 -0.00011 -0.00028 67 4XZ -0.00001 -0.00001 -0.00002 0.00005 0.00009 68 4YZ 0.00000 0.00002 0.00011 0.00010 0.00004 69 9 O 1S 0.94213 0.31289 -0.00007 0.00004 0.00005 70 2S 0.02446 0.00821 0.00000 0.00043 -0.00011 71 2PX -0.00028 -0.00008 -0.00010 0.00003 -0.00003 72 2PY 0.00085 0.00026 0.00001 0.00007 0.00003 73 2PZ 0.00016 0.00006 -0.00001 0.00004 0.00001 74 3S 0.01235 0.00375 0.00124 -0.00178 -0.00048 75 3PX -0.00028 0.00002 0.00058 0.00031 -0.00073 76 3PY 0.00036 0.00018 -0.00046 -0.00099 0.00019 77 3PZ 0.00009 -0.00004 0.00001 -0.00034 0.00005 78 4XX -0.00777 -0.00257 -0.00023 -0.00020 0.00051 79 4YY -0.00780 -0.00262 -0.00054 0.00014 0.00013 80 4ZZ -0.00772 -0.00252 0.00010 0.00041 -0.00019 81 4XY -0.00002 0.00001 -0.00024 0.00011 -0.00028 82 4XZ 0.00000 -0.00002 -0.00002 0.00005 -0.00009 83 4YZ -0.00002 -0.00001 -0.00011 -0.00010 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10931 -1.01363 -0.76946 -0.65008 -0.61309 1 1 C 1S -0.08252 -0.00002 0.11307 -0.12827 -0.00002 2 2S 0.15889 0.00004 -0.23774 0.26940 0.00004 3 2PX -0.08471 0.00000 -0.01024 0.08638 0.00004 4 2PY 0.00002 0.12692 0.00001 -0.00007 0.21803 5 2PZ -0.01575 0.00000 0.01369 0.02196 0.00001 6 3S 0.02886 0.00001 -0.16660 0.25467 0.00004 7 3PX 0.01159 0.00001 -0.01386 0.03054 0.00001 8 3PY 0.00000 0.00553 0.00001 -0.00002 0.05634 9 3PZ 0.00607 0.00000 -0.00130 0.01586 0.00000 10 4XX 0.00704 -0.00001 0.00797 -0.00234 -0.00001 11 4YY 0.00720 0.00001 -0.00379 -0.01343 0.00000 12 4ZZ -0.00950 0.00000 0.00174 0.00543 0.00000 13 4XY 0.00000 -0.02446 0.00000 0.00000 -0.01822 14 4XZ 0.00283 0.00000 0.00048 -0.00381 0.00000 15 4YZ 0.00000 -0.00518 0.00000 0.00000 -0.00693 16 2 H 1S 0.02422 0.00000 -0.07772 0.11918 0.00001 17 2S 0.00246 0.00000 -0.01671 0.03988 0.00000 18 3 H 1S 0.02495 0.00000 -0.06695 0.11633 0.00001 19 2S -0.00168 0.00000 -0.01240 0.03107 0.00000 20 4 C 1S -0.05890 -0.04449 -0.13166 -0.06783 0.09895 21 2S 0.10882 0.08520 0.26499 0.13718 -0.20541 22 2PX 0.07562 0.07490 -0.00346 -0.11504 0.00284 23 2PY -0.00971 0.04791 -0.08115 -0.16425 -0.14879 24 2PZ -0.00609 -0.00656 -0.00352 0.01966 0.00554 25 3S 0.03816 -0.01286 0.17513 0.10885 -0.17892 26 3PX -0.00534 -0.03690 -0.01209 -0.03220 0.02017 27 3PY 0.00229 0.02735 -0.00854 -0.02789 -0.03956 28 3PZ 0.00109 0.00276 0.00093 0.00671 -0.00049 29 4XX 0.01170 0.01443 -0.00542 -0.01368 -0.00550 30 4YY -0.00128 -0.00834 0.00771 0.00668 0.00350 31 4ZZ -0.00926 -0.00680 -0.01406 -0.00433 0.01075 32 4XY 0.00252 0.00745 -0.00279 -0.01215 0.00199 33 4XZ -0.00172 -0.00203 -0.00112 0.00268 0.00225 34 4YZ -0.00059 -0.00085 -0.00018 0.00065 0.00082 35 5 H 1S 0.01197 0.01358 0.07132 0.04543 -0.12902 36 2S -0.00528 -0.01473 0.01203 0.01172 -0.05319 37 6 C 1S -0.05891 0.04450 -0.13165 -0.06780 -0.09897 38 2S 0.10885 -0.08522 0.26498 0.13712 0.20545 39 2PX 0.07565 -0.07491 -0.00346 -0.11504 -0.00293 40 2PY 0.00968 0.04794 0.08116 0.16432 -0.14874 41 2PZ -0.00610 0.00657 -0.00352 0.01967 -0.00552 42 3S 0.03816 0.01286 0.17514 0.10881 0.17895 43 3PX -0.00536 0.03691 -0.01209 -0.03219 -0.02019 44 3PY -0.00230 0.02734 0.00856 0.02791 -0.03954 45 3PZ 0.00109 -0.00277 0.00093 0.00671 0.00050 46 4XX 0.01170 -0.01443 -0.00542 -0.01368 0.00550 47 4YY -0.00128 0.00833 0.00771 0.00667 -0.00350 48 4ZZ -0.00926 0.00680 -0.01406 -0.00432 -0.01075 49 4XY -0.00253 0.00746 0.00279 0.01215 0.00199 50 4XZ -0.00172 0.00203 -0.00112 0.00268 -0.00225 51 4YZ 0.00059 -0.00085 0.00018 -0.00065 0.00082 52 7 H 1S 0.01197 -0.01358 0.07132 0.04542 0.12903 53 2S 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69 9 O 1S -0.00186 0.02005 0.01527 0.01240 0.02612 70 2S 0.50612 -0.22714 0.26951 0.23631 -0.04676 71 2PX -0.18501 -0.22261 0.18433 0.18519 -0.02339 72 2PY 0.13554 -0.20219 0.07823 0.06413 -0.10897 73 2PZ 0.11046 -0.04120 -0.10145 0.09256 0.00969 74 3S -0.96877 0.10818 -0.76580 -0.63014 -0.36234 75 3PX 0.07334 0.30609 -0.23246 -0.29831 -0.19363 76 3PY -0.32602 0.16780 -0.29050 -0.26247 -0.09629 77 3PZ -0.27884 0.05998 0.31265 -0.29276 -0.11447 78 4XX -0.10333 0.10924 -0.08702 0.03225 0.01257 79 4YY 0.20171 0.00742 0.03631 0.08648 0.03413 80 4ZZ 0.13723 -0.16361 0.20686 -0.02625 0.02978 81 4XY -0.00444 0.30906 -0.20363 -0.08606 -0.06902 82 4XZ -0.07212 0.06219 0.06445 -0.12190 0.32114 83 4YZ -0.18017 0.08103 0.27423 -0.22073 0.02710 66 67 68 69 70 V V V V V Eigenvalues -- 2.18724 2.24281 2.26772 2.37804 2.42039 1 1 C 1S 0.00002 0.00002 0.00922 -0.00001 0.00093 2 2S 0.00026 0.00047 0.34030 0.00006 0.05717 3 2PX 0.00000 -0.00005 -0.07200 -0.00004 -0.06785 4 2PY 0.05784 0.05041 -0.00006 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2.72849 1 1 C 1S -0.00003 0.07825 -0.00002 0.00293 -0.00003 2 2S 0.00018 -0.41730 -0.00011 0.13867 -0.00034 3 2PX -0.00025 0.58411 -0.00008 -0.07492 0.00009 4 2PY -0.04070 -0.00016 -0.69540 -0.00033 -0.16206 5 2PZ -0.00005 0.12463 0.00000 0.00018 -0.00003 6 3S 0.00085 -2.24643 0.00015 -0.19139 0.00095 7 3PX -0.00035 0.77742 -0.00013 -0.17060 0.00034 8 3PY 0.06891 0.00001 -0.68727 0.00034 0.10308 9 3PZ -0.00014 0.20069 -0.00004 -0.09075 0.00017 10 4XX 0.00017 -0.37942 0.00024 0.50844 -0.00130 11 4YY -0.00006 -0.10832 -0.00025 -0.63993 0.00173 12 4ZZ -0.00018 0.64474 -0.00003 0.13860 -0.00046 13 4XY -0.03908 -0.00005 0.83708 -0.00027 0.02208 14 4XZ 0.00026 -0.03618 0.00009 0.12578 -0.00028 15 4YZ -0.28142 -0.00020 0.13548 0.00015 0.05780 16 2 H 1S 0.00009 0.10946 0.00003 -0.06887 0.00017 17 2S -0.00011 0.14362 -0.00005 0.11248 -0.00035 18 3 H 1S -0.00008 -0.10924 0.00000 -0.09360 0.00026 19 2S 0.00000 0.21731 -0.00002 0.17248 -0.00048 20 4 C 1S 0.00308 0.03430 0.01278 0.02338 0.09728 21 2S 0.02861 -0.30974 -0.05248 -0.16247 -0.34100 22 2PX 0.01729 -0.28949 -0.28087 -0.31212 -0.28398 23 2PY 0.04723 -0.11942 -0.35872 -0.17435 0.47412 24 2PZ -0.03140 0.01829 0.01032 0.05493 0.02978 25 3S -0.28956 -0.48448 -0.91374 -0.50393 -3.92848 26 3PX -0.09959 -0.39415 -0.85362 -0.17314 -1.19427 27 3PY 0.16689 0.05323 0.11283 -0.17886 1.77783 28 3PZ 0.04130 0.04289 0.01891 0.01577 0.10008 29 4XX 0.11061 -0.34785 -0.48222 -0.09525 0.09507 30 4YY -0.06135 0.14197 0.56483 -0.05017 -0.79716 31 4ZZ -0.06544 0.34962 0.07129 0.17164 0.78899 32 4XY 0.01130 0.05800 -0.14008 -0.32833 0.19409 33 4XZ 0.42974 0.05454 0.02708 0.07234 0.07319 34 4YZ 0.58473 -0.01096 0.08907 0.06654 0.00003 35 5 H 1S -0.03054 0.13226 -0.06452 -0.04360 0.23020 36 2S -0.04025 -0.14196 -0.13992 0.09015 -0.53447 37 6 C 1S -0.00311 0.03427 -0.01276 0.02287 -0.09737 38 2S -0.02841 -0.30989 0.05253 -0.16089 0.34194 39 2PX -0.01709 -0.28947 0.28064 -0.31089 0.28574 40 2PY 0.04716 0.11957 -0.35873 0.17717 0.47315 41 2PZ 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0.00006 0.00003 0.06616 0.00002 18 3 H 1S -0.03077 -0.00002 0.00001 0.19840 -0.00002 19 2S -0.15168 0.00007 0.00002 -0.05262 -0.00006 20 4 C 1S 0.01509 0.00776 0.03099 0.08037 0.04614 21 2S -0.22707 -0.00231 -0.22710 -0.53662 -0.39614 22 2PX -0.36387 -0.28190 -0.28545 0.03218 0.09521 23 2PY -0.08238 -0.42193 -0.23221 0.01997 -0.09209 24 2PZ 0.02569 0.03477 0.03679 -0.01803 -0.01305 25 3S -0.66609 -0.19084 -0.89149 -0.76961 2.88221 26 3PX -0.37534 -0.50476 -0.87340 -0.35769 2.01847 27 3PY -0.23556 -0.15181 -0.26606 -0.04150 -0.96268 28 3PZ 0.02847 0.07165 0.11567 0.05531 -0.14482 29 4XX -0.44608 -0.51246 -0.26744 0.37603 0.26884 30 4YY 0.19185 0.60889 0.21840 0.30236 0.30895 31 4ZZ 0.14701 0.00902 0.17820 0.38041 0.10383 32 4XY -0.13252 0.48812 -0.86583 0.13444 -0.05591 33 4XZ 0.03172 0.08147 0.08372 -0.00039 -0.01216 34 4YZ -0.00332 -0.04065 0.05797 -0.02423 0.00081 35 5 H 1S 0.05082 0.21567 -0.29973 0.04086 0.00028 36 2S -0.01749 -0.18782 0.05966 -0.00299 0.64092 37 6 C 1S 0.01509 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0.02194 0.08891 0.18474 78 4XX 0.24572 -0.05883 -0.61184 -1.23980 -1.20287 79 4YY -0.21671 -0.00347 0.48641 -1.09504 -1.30128 80 4ZZ 0.01932 -0.10171 0.08153 -1.26983 -1.54876 81 4XY -0.86033 0.69710 0.39096 0.12704 -0.13583 82 4XZ -0.20104 0.01742 0.14535 -0.00323 -0.00487 83 4YZ -0.02856 0.00255 0.07488 0.04546 0.04301 81 82 83 V V V Eigenvalues -- 4.14595 4.29395 4.33725 1 1 C 1S 0.07114 -0.46887 0.00003 2 2S -0.17043 2.70183 -0.00019 3 2PX 0.06455 0.18370 -0.00003 4 2PY 0.00003 -0.00007 0.01411 5 2PZ 0.01273 0.03337 -0.00001 6 3S -1.48069 2.30978 0.00005 7 3PX 0.52454 -0.00086 -0.00004 8 3PY 0.00007 -0.00011 0.22865 9 3PZ -0.01624 0.06708 -0.00001 10 4XX 0.12138 -1.89149 0.00014 11 4YY 0.27253 -2.03341 0.00013 12 4ZZ 0.24221 -1.77148 0.00013 13 4XY 0.00001 0.00002 0.01487 14 4XZ -0.01451 -0.03127 0.00001 15 4YZ 0.00002 0.00000 0.00554 16 2 H 1S 0.04397 0.11008 -0.00002 17 2S 0.05724 -0.50530 0.00003 18 3 H 1S 0.08887 0.08944 -0.00002 19 2S 0.12262 -0.55745 0.00003 20 4 C 1S 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34 4YZ 0.00898 35 5 H 1S 0.52714 36 2S 0.30800 37 6 C 1S 1.99165 38 2S 0.70770 39 2PX 0.62559 40 2PY 0.77077 41 2PZ 0.64294 42 3S 0.44914 43 3PX 0.11669 44 3PY 0.16230 45 3PZ 0.43837 46 4XX 0.01377 47 4YY 0.00873 48 4ZZ -0.02627 49 4XY 0.02046 50 4XZ 0.00897 51 4YZ 0.00898 52 7 H 1S 0.52714 53 2S 0.30800 54 8 O 1S 1.99238 55 2S 0.90236 56 2PX 0.81762 57 2PY 0.96238 58 2PZ 1.13051 59 3S 1.00049 60 3PX 0.40396 61 3PY 0.56001 62 3PZ 0.68726 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01417 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90236 71 2PX 0.81761 72 2PY 0.96242 73 2PZ 1.13049 74 3S 1.00049 75 3PX 0.40391 76 3PY 0.56005 77 3PZ 0.68725 78 4XX 0.01030 79 4YY -0.00009 80 4ZZ -0.01417 81 4XY 0.01075 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655201 0.370683 0.352079 -0.060702 0.006378 -0.060701 2 H 0.370683 0.593137 -0.066953 0.004578 -0.000198 0.004576 3 H 0.352079 -0.066953 0.673754 0.007504 -0.000050 0.007508 4 C -0.060702 0.004578 0.007504 4.824742 0.372547 0.629295 5 H 0.006378 -0.000198 -0.000050 0.372547 0.529472 -0.041798 6 C -0.060701 0.004576 0.007508 0.629295 -0.041798 4.824663 7 H 0.006379 -0.000198 -0.000050 -0.041806 0.000926 0.372547 8 O 0.264429 -0.032225 -0.054182 0.249791 -0.034813 -0.046109 9 O 0.264390 -0.032222 -0.054183 -0.046117 0.002674 0.249813 7 8 9 1 C 0.006379 0.264429 0.264390 2 H -0.000198 -0.032225 -0.032222 3 H -0.000050 -0.054182 -0.054183 4 C -0.041806 0.249791 -0.046117 5 H 0.000926 -0.034813 0.002674 6 C 0.372547 -0.046109 0.249813 7 H 0.529485 0.002673 -0.034814 8 O 0.002673 8.165823 -0.042710 9 O -0.034814 -0.042710 8.165846 Mulliken charges: 1 1 C 0.201864 2 H 0.158821 3 H 0.134574 4 C 0.060169 5 H 0.164862 6 C 0.060206 7 H 0.164858 8 O -0.472678 9 O -0.472676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495259 4 C 0.225031 6 C 0.225064 8 O -0.472678 9 O -0.472676 APT charges: 1 1 C 0.769883 2 H -0.045909 3 H -0.097145 4 C 0.237451 5 H 0.082471 6 C 0.237588 7 H 0.082449 8 O -0.633397 9 O -0.633391 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626829 4 C 0.319922 6 C 0.320037 8 O -0.633397 9 O -0.633391 Electronic spatial extent (au): = 296.4221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5948 Y= 0.0000 Z= 0.3899 Tot= 0.7112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0471 YY= -30.8550 ZZ= -29.5580 XY= -0.0012 XZ= -0.1005 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7729 YY= -3.0350 ZZ= -1.7379 XY= -0.0012 XZ= -0.1005 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1057 YYY= 0.0028 ZZZ= -0.8381 XYY= -6.3065 XXY= -0.0020 XXZ= -0.3977 XZZ= 3.2701 YZZ= -0.0007 YYZ= 0.3661 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6191 YYYY= -155.0357 ZZZZ= -35.1891 XXXY= 0.0020 XXXZ= -3.0558 YYYX= -0.0039 YYYZ= -0.0006 ZZZX= 0.1119 ZZZY= -0.0001 XXYY= -46.7585 XXZZ= -36.6555 YYZZ= -32.2976 XXYZ= -0.0005 YYXZ= -0.0883 ZZXY= 0.0004 N-N= 1.776636543801D+02 E-N=-9.803329260686D+02 KE= 2.647881710826D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176764 29.026937 2 O -19.176758 29.027100 3 O -10.292828 15.888546 4 O -10.235185 15.873858 5 O -10.234284 15.887497 6 O -1.109313 2.289606 7 O -1.013634 2.786211 8 O -0.769463 1.767312 9 O -0.650080 1.926315 10 O -0.613088 1.765067 11 O -0.539374 1.341802 12 O -0.505205 1.277587 13 O -0.452068 1.631229 14 O -0.441399 1.749561 15 O -0.388709 2.034666 16 O -0.367203 2.411615 17 O -0.352452 1.370898 18 O -0.337621 2.362636 19 O -0.195978 1.975640 20 V 0.037902 1.654205 21 V 0.115643 1.810960 22 V 0.119249 1.063864 23 V 0.130582 1.302672 24 V 0.141091 1.850804 25 V 0.166523 1.457838 26 V 0.166787 1.209344 27 V 0.194724 2.514178 28 V 0.324125 1.771185 29 V 0.391459 2.409261 30 V 0.482847 1.804351 31 V 0.518165 2.100439 32 V 0.533272 2.399255 33 V 0.545167 2.660608 34 V 0.580394 1.856105 35 V 0.604304 2.567657 36 V 0.622950 2.168080 37 V 0.668659 2.012000 38 V 0.729433 2.130468 39 V 0.809682 2.683558 40 V 0.827831 2.796728 41 V 0.832694 2.634704 42 V 0.868432 2.432543 43 V 0.898913 2.692059 44 V 0.959984 3.300206 45 V 1.007074 2.498383 46 V 1.034387 2.498410 47 V 1.057407 3.078647 48 V 1.059660 2.787916 49 V 1.153808 2.738755 50 V 1.213436 2.661578 51 V 1.286723 3.091715 52 V 1.393815 2.491827 53 V 1.441230 2.704876 54 V 1.454807 2.737074 55 V 1.518218 2.852309 56 V 1.571215 2.712057 57 V 1.685295 2.815444 58 V 1.716555 2.747561 59 V 1.860917 3.318039 60 V 1.911303 3.617231 61 V 1.937194 3.621764 62 V 1.979371 3.841185 63 V 1.993301 3.555201 64 V 2.064307 3.604182 65 V 2.142161 3.556992 66 V 2.187242 3.889921 67 V 2.242814 3.531639 68 V 2.267716 3.591689 69 V 2.378041 3.637281 70 V 2.420390 3.728299 71 V 2.522367 3.775579 72 V 2.551374 4.350313 73 V 2.689703 4.423671 74 V 2.715504 4.283122 75 V 2.728494 4.876512 76 V 2.868722 4.609371 77 V 2.904459 4.699854 78 V 3.102599 4.776856 79 V 3.911141 10.626425 80 V 4.029328 11.035491 81 V 4.145951 10.298288 82 V 4.293948 10.139745 83 V 4.337248 10.004216 Total kinetic energy from orbitals= 2.647881710826D+02 Exact polarizability: 40.129 -0.001 37.496 0.076 -0.001 22.092 Approx polarizability: 51.839 0.000 68.277 -0.493 0.000 30.561 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0010 -0.0006 4.3323 6.9202 7.8885 Low frequencies --- 153.7267 509.6603 715.4860 Diagonal vibrational polarizability: 4.9459120 3.8899102 16.4148046 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 -- 153.7267 509.6603 715.4860 Red. masses -- 2.6190 4.5491 1.4503 Frc consts -- 0.0365 0.6962 0.4374 IR Inten -- 11.3224 0.1356 43.9850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.18 0.00 0.07 0.00 0.04 0.00 -0.01 2 1 0.25 0.00 0.54 0.00 -0.03 0.00 0.04 0.00 -0.01 3 1 -0.55 0.00 0.37 0.00 0.13 0.00 0.07 0.00 -0.01 4 6 0.02 0.00 0.10 0.01 0.00 0.34 -0.02 0.00 0.09 5 1 0.03 0.00 0.21 0.03 0.01 0.58 -0.02 0.05 -0.69 6 6 0.02 0.00 0.10 -0.01 0.00 -0.34 -0.02 0.00 0.09 7 1 0.03 0.00 0.21 -0.03 0.01 -0.58 -0.02 -0.05 -0.69 8 8 0.01 -0.02 -0.18 0.01 -0.03 -0.18 0.00 -0.09 -0.02 9 8 0.01 0.02 -0.18 -0.01 -0.03 0.18 0.00 0.09 -0.02 4 5 6 A A A Frequencies -- 724.6920 780.2800 885.3667 Red. masses -- 3.6035 1.2722 8.1784 Frc consts -- 1.1150 0.4564 3.7772 IR Inten -- 13.2712 0.2000 15.9088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.05 0.00 0.01 0.00 0.00 -0.26 0.00 2 1 -0.08 0.00 0.04 0.00 -0.01 0.00 0.00 0.25 0.00 3 1 -0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 4 6 0.11 0.01 0.07 0.00 -0.01 -0.11 -0.19 0.33 0.00 5 1 -0.13 -0.21 -0.53 0.06 0.01 0.69 -0.20 0.34 0.16 6 6 0.11 -0.01 0.07 0.00 -0.01 0.11 0.19 0.33 0.00 7 1 -0.13 0.21 -0.53 -0.06 0.01 -0.70 0.20 0.34 -0.16 8 8 -0.01 0.26 0.00 0.01 0.00 -0.01 -0.28 -0.18 0.00 9 8 -0.01 -0.26 0.00 -0.01 0.00 0.01 0.28 -0.18 0.00 7 8 9 A A A Frequencies -- 943.8675 1008.7351 1023.7964 Red. masses -- 3.4697 4.6250 5.4000 Frc consts -- 1.8212 2.7728 3.3348 IR Inten -- 90.7709 15.8625 15.9141 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 -0.14 0.00 0.45 0.00 0.12 2 1 0.00 0.58 0.00 0.00 0.11 0.00 0.39 0.00 0.05 3 1 0.00 0.18 0.00 0.00 0.38 0.00 0.49 0.00 0.08 4 6 0.05 0.03 -0.02 0.32 -0.03 0.01 -0.22 0.00 0.02 5 1 0.32 0.32 -0.10 0.50 0.16 0.01 -0.32 -0.08 -0.01 6 6 -0.05 0.03 0.02 -0.32 -0.03 -0.01 -0.22 0.00 0.02 7 1 -0.33 0.32 0.10 -0.49 0.16 -0.01 -0.33 0.08 -0.01 8 8 0.02 -0.19 0.04 -0.19 0.05 0.00 -0.01 0.17 -0.07 9 8 -0.02 -0.19 -0.04 0.19 0.05 0.00 -0.01 -0.17 -0.07 10 11 12 A A A Frequencies -- 1120.9193 1167.2632 1205.3442 Red. masses -- 1.7708 1.5625 2.3190 Frc consts -- 1.3109 1.2543 1.9851 IR Inten -- 34.2771 14.5068 170.9088 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.09 -0.09 0.00 0.16 0.12 0.00 0.03 2 1 -0.19 0.00 -0.16 -0.59 0.00 -0.37 0.10 0.00 0.02 3 1 0.32 0.00 -0.01 0.58 0.00 -0.09 0.05 0.00 0.05 4 6 0.11 -0.06 -0.01 -0.02 0.03 0.01 0.11 0.02 -0.01 5 1 -0.31 -0.54 0.03 0.13 0.20 -0.03 0.50 0.43 -0.04 6 6 0.11 0.06 -0.01 -0.02 -0.03 0.01 0.11 -0.02 -0.01 7 1 -0.31 0.54 0.03 0.13 -0.20 -0.03 0.50 -0.43 -0.04 8 8 -0.08 -0.04 -0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 9 8 -0.08 0.04 -0.02 0.04 -0.03 -0.05 -0.17 -0.02 0.00 13 14 15 A A A Frequencies -- 1220.7372 1315.5599 1466.6092 Red. masses -- 1.0791 1.2804 1.3626 Frc consts -- 0.9474 1.3056 1.7268 IR Inten -- 0.7491 2.4736 8.2993 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 3 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 4 6 0.03 0.00 -0.01 0.08 0.06 -0.01 -0.06 -0.04 0.01 5 1 -0.06 -0.10 0.00 -0.40 -0.46 0.04 0.12 0.17 -0.01 6 6 -0.03 0.00 0.01 -0.08 0.06 0.01 0.06 -0.04 -0.01 7 1 0.06 -0.10 0.00 0.40 -0.46 -0.04 -0.12 0.17 0.01 8 8 0.01 0.02 -0.03 0.02 -0.04 0.01 0.05 0.02 0.00 9 8 -0.01 0.02 0.03 -0.02 -0.04 -0.01 -0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.2267 1702.5437 2973.8049 Red. masses -- 1.1056 5.8144 1.0725 Frc consts -- 1.6000 9.9300 5.5880 IR Inten -- 7.2496 29.5933 125.8411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.02 0.03 0.00 -0.01 -0.04 0.00 -0.07 2 1 0.45 0.00 0.54 0.07 0.00 0.03 0.11 0.00 -0.13 3 1 0.65 0.00 -0.27 0.04 0.00 0.00 0.33 0.00 0.92 4 6 0.01 0.00 0.00 0.07 0.46 -0.01 0.00 0.00 0.00 5 1 0.01 0.00 0.00 -0.52 -0.04 0.05 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.07 -0.46 -0.01 0.00 0.00 0.00 7 1 0.01 0.00 0.00 -0.52 0.04 0.05 0.00 0.00 0.00 8 8 -0.01 0.01 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 9 8 -0.01 -0.01 0.00 -0.03 0.04 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3115.9365 3300.8348 3326.1976 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2790 6.9877 7.2550 IR Inten -- 50.1023 1.4505 1.6070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 5 1 0.01 0.00 0.00 -0.52 0.48 0.03 0.51 -0.48 -0.03 6 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 0.00 7 1 0.01 0.00 0.00 0.52 0.48 -0.03 0.51 0.48 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 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 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.59574 210.83322 397.21647 X 0.00053 0.99999 0.00427 Y 1.00000 -0.00053 -0.00001 Z 0.00000 -0.00427 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42964 0.41082 0.21805 Rotational constants (GHZ): 8.95228 8.56004 4.54347 Zero-point vibrational energy 180807.1 (Joules/Mol) 43.21394 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 221.18 733.29 1029.42 1042.67 1122.65 (Kelvin) 1273.84 1358.01 1451.34 1473.01 1612.75 1679.43 1734.22 1756.37 1892.79 2110.12 2254.89 2449.58 4278.64 4483.13 4749.16 4785.65 Zero-point correction= 0.068866 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074058 Thermal correction to Gibbs Free Energy= 0.041842 Sum of electronic and zero-point Energies= -267.041613 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068637 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.241 67.805 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.102 8.280 4.727 Vibration 1 0.619 1.899 2.626 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.567584D-19 -19.245970 -44.315484 Total V=0 0.269170D+13 12.430027 28.621195 Vib (Bot) 0.507943D-31 -31.294185 -72.057525 Vib (Bot) 1 0.131759D+01 0.119779 0.275802 Vib (Bot) 2 0.319701D+00 -0.495256 -1.140370 Vib (V=0) 0.240886D+01 0.381812 0.879154 Vib (V=0) 1 0.190927D+01 0.280867 0.646720 Vib (V=0) 2 0.109347D+01 0.038808 0.089358 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465126D+05 4.667570 10.747478 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050953 0.000034689 0.000030839 2 1 0.000017279 -0.000005701 -0.000000538 3 1 0.000013453 -0.000006979 -0.000004081 4 6 0.000059185 -0.000005133 -0.000011928 5 1 -0.000003557 -0.000000334 0.000000827 6 6 -0.000009239 -0.000020645 0.000008383 7 1 0.000010882 0.000008714 0.000005551 8 8 -0.000041700 0.000024893 -0.000007331 9 8 0.000004649 -0.000029505 -0.000021723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059185 RMS 0.000022441 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049704 RMS 0.000012161 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 --- 0.00285 0.01131 0.02190 0.03492 0.08370 Eigenvalues --- 0.09253 0.10351 0.10681 0.11506 0.12081 Eigenvalues --- 0.20761 0.26510 0.26671 0.29221 0.32180 Eigenvalues --- 0.34988 0.37895 0.38482 0.38961 0.42453 Eigenvalues --- 0.58832 Angle between quadratic step and forces= 74.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069846 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06610 0.00001 0.00000 0.00010 0.00010 2.06620 R2 2.08615 0.00001 0.00000 0.00000 0.00000 2.08616 R3 2.69845 -0.00001 0.00000 0.00005 0.00005 2.69849 R4 2.69861 -0.00003 0.00000 -0.00012 -0.00012 2.69849 R5 2.03787 0.00000 0.00000 0.00001 0.00001 2.03787 R6 2.51359 -0.00001 0.00000 -0.00004 -0.00004 2.51355 R7 2.62581 -0.00005 0.00000 -0.00021 -0.00021 2.62560 R8 2.03789 0.00000 0.00000 -0.00001 -0.00001 2.03787 R9 2.62561 -0.00001 0.00000 -0.00001 -0.00001 2.62560 A1 1.93609 -0.00001 0.00000 -0.00026 -0.00026 1.93583 A2 1.91599 0.00000 0.00000 -0.00005 -0.00005 1.91594 A3 1.91585 0.00001 0.00000 0.00009 0.00009 1.91594 A4 1.91019 -0.00001 0.00000 0.00000 0.00000 1.91019 A5 1.91004 0.00001 0.00000 0.00014 0.00014 1.91019 A6 1.87462 0.00000 0.00000 0.00009 0.00009 1.87472 A7 2.31365 0.00000 0.00000 -0.00007 -0.00007 2.31358 A8 2.04064 0.00000 0.00000 -0.00001 -0.00001 2.04062 A9 1.92797 0.00000 0.00000 0.00009 0.00009 1.92806 A10 2.31342 0.00001 0.00000 0.00016 0.00016 2.31358 A11 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A12 2.04078 -0.00001 0.00000 -0.00016 -0.00016 2.04062 A13 1.81597 0.00000 0.00000 0.00023 0.00023 1.81621 A14 1.81596 0.00000 0.00000 0.00025 0.00025 1.81621 D1 2.40115 0.00001 0.00000 -0.00152 -0.00152 2.39963 D2 -1.75318 -0.00001 0.00000 -0.00187 -0.00187 -1.75505 D3 0.31889 0.00000 0.00000 -0.00165 -0.00165 0.31724 D4 -2.40128 0.00000 0.00000 0.00165 0.00165 -2.39963 D5 1.75323 0.00001 0.00000 0.00183 0.00183 1.75505 D6 -0.31894 0.00001 0.00000 0.00170 0.00170 -0.31724 D7 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D8 3.09260 0.00000 0.00000 0.00020 0.00020 3.09281 D9 -3.09288 0.00001 0.00000 0.00007 0.00007 -3.09281 D10 -0.00008 0.00001 0.00000 0.00008 0.00008 0.00000 D11 2.98262 0.00000 0.00000 0.00088 0.00088 2.98350 D12 -0.19937 0.00000 0.00000 0.00098 0.00098 -0.19839 D13 0.19948 -0.00001 0.00000 -0.00109 -0.00109 0.19839 D14 -2.98243 -0.00001 0.00000 -0.00107 -0.00107 -2.98350 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002319 0.001800 NO RMS Displacement 0.000698 0.001200 YES Predicted change in Energy=-4.566030D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d)|C3H4O2|ALS15|08-Fe b-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,1.0593207003,0.0919547417,-0.4740 018319|H,2.0260552535,0.1943040117,0.0263191799|H,1.1913919413,-0.0673 797031,-1.5583739542|C,-0.9602590944,-0.5350442078,0.2051339366|H,-1.7 190054225,-1.2543547844,0.4693791993|C,-0.9969319977,0.7797850128,0.00 72945242|H,-1.7960996702,1.5023225937,0.0544658094|O,0.3405127383,-1.0 084472893,0.0841093873|O,0.2769195215,1.2669291148,-0.2581417206||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=5.464e-009|RMSF=2. 244e-005|ZeroPoint=0.0688658|Thermal=0.0731141|Dipole=-0.2643046,-0.02 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2,-0.12567764,0.01145867,0.01861518,0.01329910,-0.00562921,-0.01622505 ,-0.05377836,0.00842535,0.03015208,0.36301994,0.02064608,-0.02761891,- 0.08676386,-0.00191479,0.00687238,0.00988729,0.02536650,-0.02843951,0. 00381831,0.01670220,0.01506853,0.01159383,0.00068032,0.00277916,0.0084 5788,0.03861631,0.02218774,-0.04058209,0.00287206,0.00118807,-0.002715 98,-0.00702229,0.00763618,0.00016155,-0.09594639,0.00032636,0.09614307 ||0.00005095,-0.00003469,-0.00003084,-0.00001728,0.00000570,0.00000054 ,-0.00001345,0.00000698,0.00000408,-0.00005919,0.00000513,0.00001193,0 .00000356,0.00000033,-0.00000083,0.00000924,0.00002064,-0.00000838,-0. 00001088,-0.00000871,-0.00000555,0.00004170,-0.00002489,0.00000733,-0. 00000465,0.00002950,0.00002172|||@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 10:11:56 2018.