Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2840. 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-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Exercise 2\13dioxole\13dioxole_ proper_minimisation_b3lyp_attempt3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 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; 1/14=-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; 1/14=-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 -1.15116 0. 0.00003 C 0.98774 -0.6643 0.00003 C 0.871 0.74921 -0.60474 H -2.06456 0.20743 0.57516 H 1.78166 -1.39395 0.00005 H 1.64639 1.49233 -0.7008 H -1.40586 -0.2719 -1.03403 O -0.30939 1.15694 -0.00003 O -0.30939 -1.15694 -0.00007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0991 estimate D2E/DX2 ! ! R2 R(1,7) 1.0991 estimate D2E/DX2 ! ! R3 R(1,8) 1.4308 estimate D2E/DX2 ! ! R4 R(1,9) 1.4308 estimate D2E/DX2 ! ! R5 R(2,3) 1.5419 estimate D2E/DX2 ! ! R6 R(2,5) 1.0783 estimate D2E/DX2 ! ! R7 R(2,9) 1.3875 estimate D2E/DX2 ! ! R8 R(3,6) 1.0783 estimate D2E/DX2 ! ! R9 R(3,8) 1.3875 estimate D2E/DX2 ! ! A1 A(4,1,7) 110.2665 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.6538 estimate D2E/DX2 ! ! A3 A(4,1,9) 129.9077 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.6534 estimate D2E/DX2 ! ! A5 A(7,1,9) 86.3443 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.9224 estimate D2E/DX2 ! ! A7 A(3,2,5) 132.5393 estimate D2E/DX2 ! ! A8 A(3,2,9) 104.7547 estimate D2E/DX2 ! ! A9 A(5,2,9) 116.6191 estimate D2E/DX2 ! ! A10 A(2,3,6) 127.7557 estimate D2E/DX2 ! ! A11 A(2,3,8) 99.3729 estimate D2E/DX2 ! ! A12 A(6,3,8) 116.6192 estimate D2E/DX2 ! ! A13 A(1,8,3) 105.2425 estimate D2E/DX2 ! ! A14 A(1,9,2) 105.2424 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 173.1 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -65.6941 estimate D2E/DX2 ! ! D3 D(9,1,8,3) 26.8477 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -136.9884 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 109.4927 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 0.009 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -35.0197 estimate D2E/DX2 ! ! D8 D(5,2,3,8) -169.6243 estimate D2E/DX2 ! ! D9 D(9,2,3,6) 174.4636 estimate D2E/DX2 ! ! D10 D(9,2,3,8) 39.8589 estimate D2E/DX2 ! ! D11 D(3,2,9,1) -23.9353 estimate D2E/DX2 ! ! D12 D(5,2,9,1) 179.9955 estimate D2E/DX2 ! ! D13 D(2,3,8,1) -39.0201 estimate D2E/DX2 ! ! D14 D(6,3,8,1) -179.9964 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 -1.151157 0.000000 0.000031 2 6 0 0.987742 -0.664302 0.000028 3 6 0 0.871001 0.749211 -0.604740 4 1 0 -2.064558 0.207426 0.575158 5 1 0 1.781656 -1.393947 0.000050 6 1 0 1.646388 1.492330 -0.700804 7 1 0 -1.405863 -0.271896 -1.034032 8 8 0 -0.309392 1.156942 -0.000027 9 8 0 -0.309392 -1.156943 -0.000069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239684 0.000000 3 C 2.239685 1.541879 0.000000 4 H 1.099136 3.226023 3.209860 0.000000 5 H 3.247227 1.078277 2.405866 4.205771 0.000000 6 H 3.247226 2.361365 1.078276 4.129186 2.973229 7 H 1.099131 2.636779 2.532007 1.803642 3.533921 8 O 1.430763 2.235953 1.387534 2.076783 3.298411 9 O 1.430764 1.387534 2.322149 2.296301 2.104436 6 7 8 9 6 H 0.000000 7 H 3.541154 0.000000 8 O 2.104436 2.076775 0.000000 9 O 3.366713 1.747751 2.313885 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 -1.008852 -0.526696 0.034394 2 6 0 0.532931 1.082537 -0.188001 3 6 0 1.199256 -0.231830 0.265699 4 1 0 -1.803621 -1.128821 -0.428084 5 1 0 0.879106 2.103331 -0.216711 6 1 0 2.235521 -0.514065 0.169900 7 1 0 -1.175736 -0.443408 1.117585 8 8 0 0.261792 -1.136794 -0.211220 9 8 0 -0.821202 0.891655 0.046815 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9370871 7.9687060 4.4767765 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.906454118554 -0.995310401190 0.064995788394 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 -1.906454118554 -0.995310401190 0.064995788394 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 -1.906454118554 -0.995310401190 0.064995788394 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.906454118554 -0.995310401190 0.064995788394 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.007094208623 2.045698980320 -0.355270689813 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 C2 Shell 6 SP 3 bf 17 - 20 1.007094208623 2.045698980320 -0.355270689813 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 C2 Shell 7 SP 1 bf 21 - 24 1.007094208623 2.045698980320 -0.355270689813 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.007094208623 2.045698980320 -0.355270689813 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.266264753049 -0.438094527555 0.502097932121 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 C3 Shell 10 SP 3 bf 32 - 35 2.266264753049 -0.438094527555 0.502097932121 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 C3 Shell 11 SP 1 bf 36 - 39 2.266264753049 -0.438094527555 0.502097932121 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.266264753049 -0.438094527555 0.502097932121 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.408350566720 -2.133162032504 -0.808961607656 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -3.408350566720 -2.133162032504 -0.808961607656 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 1.661269888518 3.974719697389 -0.409524370604 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 1.661269888518 3.974719697389 -0.409524370604 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 4.224522231416 -0.971441681961 0.321064902203 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 4.224522231416 -0.971441681961 0.321064902203 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -2.221818298065 -0.837918995932 2.111929548610 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 -2.221818298065 -0.837918995932 2.111929548610 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.494715455707 -2.148229093517 -0.399148282422 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 0.494715455707 -2.148229093517 -0.399148282422 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 0.494715455707 -2.148229093517 -0.399148282422 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.494715455707 -2.148229093517 -0.399148282422 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -1.551846994938 1.684983931462 0.088467450327 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 -1.551846994938 1.684983931462 0.088467450327 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 -1.551846994938 1.684983931462 0.088467450327 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -1.551846994938 1.684983931462 0.088467450327 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 175.0699320175 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= 4.04D-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=7023057. 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) = -267.024029451 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0095 ********************************************************************** 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 -- -19.19182 -19.17884 -10.29403 -10.26320 -10.24712 Alpha occ. eigenvalues -- -1.11217 -1.02276 -0.75254 -0.62985 -0.62165 Alpha occ. eigenvalues -- -0.53429 -0.49992 -0.46762 -0.44200 -0.38718 Alpha occ. eigenvalues -- -0.37435 -0.32922 -0.31629 -0.18454 Alpha virt. eigenvalues -- -0.03670 0.08962 0.12567 0.12621 0.14600 Alpha virt. eigenvalues -- 0.15487 0.17942 0.20704 0.25718 0.30770 Alpha virt. eigenvalues -- 0.50294 0.51170 0.53965 0.54863 0.56772 Alpha virt. eigenvalues -- 0.58719 0.61381 0.63404 0.73661 0.76172 Alpha virt. eigenvalues -- 0.79451 0.85790 0.87787 0.89871 0.93993 Alpha virt. eigenvalues -- 0.94992 0.95665 1.04132 1.08737 1.17692 Alpha virt. eigenvalues -- 1.23369 1.30925 1.36465 1.40372 1.48580 Alpha virt. eigenvalues -- 1.52344 1.55270 1.61230 1.67904 1.78502 Alpha virt. eigenvalues -- 1.85066 1.93159 1.96353 2.00889 2.04514 Alpha virt. eigenvalues -- 2.07173 2.15665 2.19908 2.27070 2.38356 Alpha virt. eigenvalues -- 2.41839 2.44326 2.52908 2.61454 2.66611 Alpha virt. eigenvalues -- 2.69085 2.79250 2.87109 2.97911 3.82913 Alpha virt. eigenvalues -- 3.96027 4.08726 4.29386 4.32643 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19182 -19.17884 -10.29403 -10.26320 -10.24712 1 1 C 1S 0.00000 0.00001 0.99304 0.00004 -0.00001 2 2S 0.00015 0.00021 0.04874 -0.00035 -0.00049 3 2PX 0.00005 0.00030 0.00095 0.00009 0.00010 4 2PY 0.00037 -0.00018 0.00068 0.00008 0.00004 5 2PZ 0.00001 -0.00009 -0.00010 -0.00001 -0.00013 6 3S -0.00145 -0.00181 -0.01366 0.00189 0.00280 7 3PX -0.00021 -0.00081 -0.00150 0.00145 0.00191 8 3PY -0.00115 0.00059 -0.00125 0.00068 0.00154 9 3PZ -0.00006 0.00027 -0.00163 -0.00005 0.00118 10 4XX 0.00003 0.00024 -0.00871 0.00014 0.00019 11 4YY 0.00032 0.00013 -0.00871 0.00015 0.00009 12 4ZZ 0.00002 0.00004 -0.00893 -0.00006 -0.00004 13 4XY 0.00000 -0.00015 0.00008 0.00010 0.00000 14 4XZ -0.00001 -0.00006 0.00005 -0.00008 0.00000 15 4YZ 0.00000 0.00002 0.00010 -0.00003 0.00001 16 2 C 1S 0.00000 0.00001 -0.00012 0.99288 -0.00697 17 2S 0.00028 0.00013 -0.00031 0.04789 -0.00050 18 2PX -0.00037 0.00006 -0.00010 -0.00133 -0.00013 19 2PY -0.00002 0.00002 0.00012 0.00005 0.00015 20 2PZ 0.00007 0.00000 0.00004 0.00056 -0.00004 21 3S -0.00175 -0.00033 0.00061 -0.00983 0.00413 22 3PX 0.00117 0.00001 -0.00063 -0.00039 0.00094 23 3PY -0.00011 0.00011 -0.00141 0.00065 -0.00192 24 3PZ -0.00026 -0.00012 -0.00006 -0.00079 0.00044 25 4XX 0.00020 -0.00003 0.00009 -0.00870 -0.00016 26 4YY 0.00001 -0.00012 0.00006 -0.00896 -0.00028 27 4ZZ 0.00002 0.00000 -0.00011 -0.00936 -0.00012 28 4XY -0.00002 -0.00002 0.00014 0.00026 0.00008 29 4XZ -0.00003 -0.00002 -0.00002 -0.00013 -0.00004 30 4YZ 0.00000 0.00000 -0.00002 -0.00002 0.00011 31 3 C 1S 0.00000 0.00000 -0.00008 0.00676 0.99293 32 2S 0.00010 0.00026 -0.00029 0.00025 0.04824 33 2PX 0.00006 -0.00023 0.00006 0.00004 -0.00076 34 2PY 0.00004 -0.00027 -0.00012 -0.00021 -0.00089 35 2PZ 0.00000 -0.00016 -0.00002 0.00006 -0.00093 36 3S 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Eigenvalues -- 2.44326 2.52908 2.61454 2.66611 2.69085 1 1 C 1S -0.01868 -0.02541 0.09183 0.03241 0.02443 2 2S -0.08589 0.19902 -0.22485 0.08596 -0.00094 3 2PX 0.04832 0.24294 -0.36993 0.11514 -0.33955 4 2PY -0.00321 -0.00393 -0.21644 -0.36511 0.45015 5 2PZ -0.03240 -0.03976 0.12830 0.05368 0.07868 6 3S 0.63279 0.59677 -2.49792 -1.02415 -0.64736 7 3PX 0.27192 0.08236 -1.07416 -0.26923 -0.41490 8 3PY 0.31419 -0.00768 -0.64219 -0.70742 0.39178 9 3PZ 0.04982 -0.17760 -0.44933 -0.27009 -0.03195 10 4XX -0.15336 0.16893 -0.30337 0.38953 -0.39201 11 4YY -0.04029 0.06653 -0.11010 -0.51578 0.41514 12 4ZZ 0.20248 -0.29756 0.60357 0.14642 0.01368 13 4XY 0.09872 -0.01264 -0.17006 -0.17942 0.38421 14 4XZ -0.49479 -0.03970 -0.00520 0.07143 0.16204 15 4YZ 0.23554 -0.00286 -0.19286 -0.05567 -0.20322 16 2 C 1S 0.00780 0.06796 0.08198 0.00539 0.01755 17 2S -0.10595 0.08125 -0.29634 -0.34253 0.01057 18 2PX 0.01324 -0.00179 0.35649 0.47465 -0.12644 19 2PY 0.08325 0.18773 0.13208 -0.01619 0.01087 20 2PZ 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1S 0.02946 0.02935 -0.00316 -0.05797 0.15674 17 2S -0.15263 -0.16177 0.30090 0.24401 -0.89617 18 2PX 0.23682 0.38929 -0.46827 0.02120 -0.03004 19 2PY 0.04425 0.02157 0.01003 0.05731 -0.01112 20 2PZ -0.05746 -0.06532 0.04991 -0.02029 0.01249 21 3S -0.50440 -0.65646 0.41977 -0.86248 -1.37637 22 3PX 0.17624 0.56925 -0.63977 0.58775 0.46438 23 3PY -0.14976 0.05822 0.19965 0.17836 0.48096 24 3PZ -0.08014 -0.12043 -0.03280 -0.14086 -0.21034 25 4XX -0.40353 -0.36437 0.55332 -0.13860 0.76184 26 4YY 0.23839 0.17508 -0.42848 -0.18749 0.43211 27 4ZZ 0.19362 0.17576 -0.10421 -0.17729 0.65607 28 4XY 0.39500 -0.31236 0.10012 0.00993 -0.04684 29 4XZ 0.09925 0.10484 -0.15628 0.00395 -0.05565 30 4YZ -0.03309 0.07227 0.09944 0.07596 0.05591 31 3 C 1S 0.01969 0.03845 0.00975 0.06326 0.12765 32 2S -0.18083 -0.11249 -0.31185 -0.32960 -0.95639 33 2PX 0.19934 0.24369 0.29666 -0.05389 0.00199 34 2PY 0.28922 0.21927 0.41386 0.03836 0.00032 35 2PZ 0.11989 0.13530 0.15587 -0.02533 -0.04916 36 3S -0.56449 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0.00000 -0.00932 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 -0.00001 -0.00002 70 2S 0.00000 -0.00001 0.00000 0.00035 0.00034 71 2PX 0.00000 -0.00001 0.00000 -0.00067 -0.00021 72 2PY -0.00001 -0.00005 0.00000 -0.00042 -0.00103 73 2PZ 0.00000 0.00000 0.00000 0.00010 -0.00013 74 3S 0.00045 -0.00189 0.00031 0.00389 0.00523 75 3PX -0.00015 -0.00079 0.00004 -0.00522 -0.00020 76 3PY -0.00087 -0.00432 0.00022 -0.00009 -0.00360 77 3PZ -0.00003 -0.00014 0.00030 0.00077 -0.00061 78 4XX 0.00000 0.00000 0.00000 -0.00008 -0.00009 79 4YY 0.00000 0.00002 0.00000 0.00001 -0.00010 80 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00006 81 4XY 0.00000 0.00000 0.00000 -0.00014 0.00002 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.31016 62 3PZ 0.00000 0.38107 63 4XX 0.00000 0.00000 0.00122 64 4YY 0.00000 0.00000 -0.00009 0.00275 65 4ZZ 0.00000 0.00000 0.00004 -0.00013 0.00127 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 0.00004 -0.00001 0.00000 0.00000 0.00000 70 2S -0.00075 0.00011 0.00000 -0.00001 0.00000 71 2PX -0.00088 -0.00009 0.00000 0.00000 0.00000 72 2PY -0.00367 0.00017 0.00000 -0.00001 0.00000 73 2PZ 0.00001 0.00030 0.00000 0.00000 0.00000 74 3S -0.01262 0.00247 0.00010 -0.00029 0.00004 75 3PX -0.00392 0.00008 0.00006 0.00005 0.00002 76 3PY -0.01703 0.00108 0.00005 -0.00028 0.00001 77 3PZ -0.00005 0.00261 -0.00006 -0.00005 0.00000 78 4XX -0.00008 -0.00003 0.00000 0.00000 0.00000 79 4YY 0.00034 -0.00009 0.00000 0.00000 0.00000 80 4ZZ 0.00012 -0.00001 0.00000 0.00000 0.00000 81 4XY -0.00010 0.00003 0.00000 0.00001 0.00000 82 4XZ -0.00001 -0.00001 0.00000 0.00000 0.00000 83 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00133 67 4XZ 0.00000 0.00064 68 4YZ 0.00000 0.00000 0.00152 69 9 O 1S 0.00000 0.00000 0.00000 2.07684 70 2S 0.00000 0.00000 0.00000 -0.04215 0.51034 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00001 0.00000 -0.04283 0.46431 75 3PX 0.00001 0.00000 -0.00001 0.00000 0.00000 76 3PY 0.00017 -0.00001 -0.00002 0.00000 0.00000 77 3PZ -0.00001 0.00002 -0.00001 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00049 -0.00193 79 4YY 0.00001 0.00000 0.00000 -0.00051 -0.00122 80 4ZZ 0.00000 0.00000 0.00000 -0.00037 -0.00615 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 0.61738 72 2PY 0.00000 0.60905 73 2PZ 0.00000 0.00000 0.79589 74 3S 0.00000 0.00000 0.00000 0.84937 75 3PX 0.18112 0.00000 0.00000 0.00000 0.21885 76 3PY 0.00000 0.18144 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.28507 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00761 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00751 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.01155 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 0.22031 77 3PZ 0.00000 0.41009 78 4XX 0.00000 0.00000 0.00192 79 4YY 0.00000 0.00000 -0.00009 0.00215 80 4ZZ 0.00000 0.00000 0.00002 0.00003 0.00094 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 0.00163 82 4XZ 0.00000 0.00125 83 4YZ 0.00000 0.00000 0.00100 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.70383 3 2PX 0.63916 4 2PY 0.57519 5 2PZ 0.77602 6 3S 0.46259 7 3PX 0.16256 8 3PY 0.10794 9 3PZ 0.30925 10 4XX 0.00991 11 4YY 0.01263 12 4ZZ 0.00733 13 4XY 0.02203 14 4XZ 0.01252 15 4YZ 0.01046 16 2 C 1S 1.99182 17 2S 0.72540 18 2PX 0.58241 19 2PY 0.77364 20 2PZ 0.55200 21 3S 0.52856 22 3PX 0.12726 23 3PY 0.20553 24 3PZ 0.42765 25 4XX 0.00806 26 4YY 0.01852 27 4ZZ -0.02448 28 4XY 0.01326 29 4XZ 0.01263 30 4YZ 0.00312 31 3 C 1S 1.99191 32 2S 0.71662 33 2PX 0.69506 34 2PY 0.61627 35 2PZ 0.61065 36 3S 0.56132 37 3PX 0.16160 38 3PY 0.15856 39 3PZ 0.46409 40 4XX 0.01990 41 4YY -0.00069 42 4ZZ -0.02357 43 4XY 0.01716 44 4XZ 0.00678 45 4YZ 0.01116 46 4 H 1S 0.52691 47 2S 0.29521 48 5 H 1S 0.52686 49 2S 0.30443 50 6 H 1S 0.52715 51 2S 0.31543 52 7 H 1S 0.54127 53 2S 0.32109 54 8 O 1S 1.99242 55 2S 0.90516 56 2PX 0.80887 57 2PY 1.01294 58 2PZ 1.08534 59 3S 0.98542 60 3PX 0.38853 61 3PY 0.59455 62 3PZ 0.64852 63 4XX 0.01284 64 4YY -0.00372 65 4ZZ -0.01179 66 4XY 0.01001 67 4XZ 0.00560 68 4YZ 0.00576 69 9 O 1S 1.99247 70 2S 0.90721 71 2PX 0.91040 72 2PY 0.89327 73 2PZ 1.09319 74 3S 1.00080 75 3PX 0.48730 76 3PY 0.47618 77 3PZ 0.66851 78 4XX 0.00552 79 4YY 0.00888 80 4ZZ -0.01424 81 4XY 0.00526 82 4XZ 0.00622 83 4YZ 0.00469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.728359 -0.061998 -0.051253 0.358983 0.007422 0.005485 2 C -0.061998 4.966502 0.527406 -0.000488 0.349643 -0.030058 3 C -0.051253 0.527406 5.019693 0.005859 -0.031766 0.350633 4 H 0.358983 -0.000488 0.005859 0.564619 -0.000091 -0.000052 5 H 0.007422 0.349643 -0.031766 -0.000091 0.539581 0.000169 6 H 0.005485 -0.030058 0.350633 -0.000052 0.000169 0.549627 7 H 0.386752 0.016585 0.005904 -0.061925 -0.000034 -0.000782 8 O 0.266379 -0.070828 0.238998 -0.034132 0.003313 -0.035434 9 O 0.163185 0.248622 -0.058656 -0.010652 -0.036945 0.002982 7 8 9 1 C 0.386752 0.266379 0.163185 2 C 0.016585 -0.070828 0.248622 3 C 0.005904 0.238998 -0.058656 4 H -0.061925 -0.034132 -0.010652 5 H -0.000034 0.003313 -0.036945 6 H -0.000782 -0.035434 0.002982 7 H 0.672199 -0.038224 -0.118107 8 O -0.038224 8.151401 -0.041007 9 O -0.118107 -0.041007 8.296239 Mulliken charges: 1 1 C 0.196687 2 C 0.054613 3 C -0.006818 4 H 0.177877 5 H 0.168709 6 H 0.157429 7 H 0.137630 8 O -0.440466 9 O -0.445661 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.512194 2 C 0.223322 3 C 0.150611 8 O -0.440466 9 O -0.445661 Electronic spatial extent (au): = 302.5446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0686 Y= 0.3159 Z= -0.0789 Tot= 0.3328 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1431 YY= -28.7256 ZZ= -30.3343 XY= 3.1472 XZ= 0.3253 YZ= -0.6598 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9246 YY= -0.6580 ZZ= -2.2666 XY= 3.1472 XZ= 0.3253 YZ= -0.6598 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1695 YYY= 6.2777 ZZZ= -1.3374 XYY= 1.0713 XXY= -5.6864 XXZ= -0.6444 XZZ= -3.2427 YZZ= -0.8481 YYZ= -1.0767 XYZ= -1.2894 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -156.9308 YYYY= -153.5062 ZZZZ= -40.3395 XXXY= -2.3209 XXXZ= 1.5918 YYYX= 6.4890 YYYZ= -0.7933 ZZZX= -1.3804 ZZZY= 1.3295 XXYY= -52.5970 XXZZ= -38.2090 YYZZ= -34.7830 XXYZ= 1.4002 YYXZ= 0.5359 ZZXY= -1.5185 N-N= 1.750699320175D+02 E-N=-9.747485357100D+02 KE= 2.645013775995D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.191821 29.027177 2 O -19.178840 29.027581 3 O -10.294030 15.888262 4 O -10.263204 15.887442 5 O -10.247118 15.887917 6 O -1.112174 2.310724 7 O -1.022763 2.771126 8 O -0.752539 1.689794 9 O -0.629849 1.782520 10 O -0.621645 1.837829 11 O -0.534290 1.434043 12 O -0.499916 1.320218 13 O -0.467623 1.660066 14 O -0.441996 1.681873 15 O -0.387182 1.962000 16 O -0.374345 2.386845 17 O -0.329221 2.141123 18 O -0.316288 1.671330 19 O -0.184542 1.882819 20 V -0.036702 1.613601 21 V 0.089616 1.794829 22 V 0.125667 1.357648 23 V 0.126209 1.483400 24 V 0.146004 1.230267 25 V 0.154866 1.384003 26 V 0.179424 1.958618 27 V 0.207040 2.171234 28 V 0.257177 1.745870 29 V 0.307698 2.404716 30 V 0.502936 2.079985 31 V 0.511698 2.194302 32 V 0.539647 2.536859 33 V 0.548634 2.308973 34 V 0.567722 2.261581 35 V 0.587195 2.063607 36 V 0.613812 1.943940 37 V 0.634045 2.169598 38 V 0.736610 2.139576 39 V 0.761720 2.493397 40 V 0.794506 2.524663 41 V 0.857902 2.638328 42 V 0.877871 2.617491 43 V 0.898714 2.633873 44 V 0.939930 2.568009 45 V 0.949923 2.947186 46 V 0.956650 2.786668 47 V 1.041318 2.771645 48 V 1.087367 3.044368 49 V 1.176923 2.971096 50 V 1.233690 2.946452 51 V 1.309249 2.742500 52 V 1.364649 2.589463 53 V 1.403717 2.674133 54 V 1.485804 2.723642 55 V 1.523440 2.691851 56 V 1.552700 2.718993 57 V 1.612303 2.766564 58 V 1.679040 2.860572 59 V 1.785020 3.108399 60 V 1.850659 3.297563 61 V 1.931585 3.821061 62 V 1.963529 3.391189 63 V 2.008894 3.572843 64 V 2.045141 3.658816 65 V 2.071735 3.629304 66 V 2.156645 3.767445 67 V 2.199079 3.520497 68 V 2.270699 3.571017 69 V 2.383563 3.688563 70 V 2.418386 3.753727 71 V 2.443264 3.743108 72 V 2.529084 4.203023 73 V 2.614538 4.436521 74 V 2.666112 4.197649 75 V 2.690849 4.262248 76 V 2.792497 4.394132 77 V 2.871087 4.600543 78 V 2.979112 4.792518 79 V 3.829126 10.620956 80 V 3.960271 10.527064 81 V 4.087257 10.357417 82 V 4.293863 10.180943 83 V 4.326434 10.051173 Total kinetic energy from orbitals= 2.645013775995D+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 0.003785868 0.019669770 -0.075335998 2 6 -0.020389466 0.078076177 -0.076795548 3 6 0.017100288 -0.104393178 0.078023513 4 1 0.014157942 -0.014458689 0.016923297 5 1 -0.000273479 -0.004064207 -0.005000821 6 1 0.001170577 0.003900681 0.002158856 7 1 -0.032255737 0.031426961 -0.009458119 8 8 -0.029960311 0.007787947 -0.011136549 9 8 0.046664318 -0.017945463 0.080621368 ------------------------------------------------------------------- Cartesian Forces: Max 0.104393178 RMS 0.042479595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091263238 RMS 0.023457835 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 --- 0.01000 0.01410 0.02034 0.02714 0.05685 Eigenvalues --- 0.10469 0.10847 0.11934 0.13529 0.14353 Eigenvalues --- 0.21376 0.22138 0.27311 0.33778 0.33778 Eigenvalues --- 0.36203 0.36203 0.37987 0.39410 0.45033 Eigenvalues --- 0.46708 RFO step: Lambda=-8.84493414D-02 EMin= 9.99705948D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.06569350 RMS(Int)= 0.00564007 Iteration 2 RMS(Cart)= 0.00389363 RMS(Int)= 0.00288754 Iteration 3 RMS(Cart)= 0.00002307 RMS(Int)= 0.00288746 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00288746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07707 -0.00564 0.00000 -0.00912 -0.00912 2.06795 R2 2.07706 0.00860 0.00000 0.01390 0.01390 2.09096 R3 2.70375 -0.01920 0.00000 -0.02567 -0.02403 2.67972 R4 2.70375 0.03290 0.00000 0.04943 0.04975 2.75350 R5 2.91373 -0.09126 0.00000 -0.17675 -0.17778 2.73595 R6 2.03765 0.00255 0.00000 0.00390 0.00390 2.04155 R7 2.62206 -0.02037 0.00000 -0.02370 -0.02514 2.59692 R8 2.03765 0.00334 0.00000 0.00511 0.00511 2.04275 R9 2.62206 0.00938 0.00000 0.01161 0.01209 2.63415 A1 1.92451 -0.00846 0.00000 -0.01070 -0.00732 1.91720 A2 1.91382 0.00330 0.00000 -0.01880 -0.02751 1.88631 A3 2.26732 -0.01772 0.00000 -0.09135 -0.09635 2.17097 A4 1.91381 0.00414 0.00000 0.02136 0.02016 1.93397 A5 1.50699 0.04723 0.00000 0.18796 0.18897 1.69596 A6 1.88360 -0.01648 0.00000 -0.02897 -0.03540 1.84821 A7 2.31325 0.00113 0.00000 0.01153 0.01165 2.32490 A8 1.82831 0.01460 0.00000 0.04264 0.03752 1.86584 A9 2.03539 -0.00876 0.00000 -0.01042 -0.01025 2.02514 A10 2.22976 -0.00938 0.00000 -0.00871 -0.00908 2.22068 A11 1.73438 0.02375 0.00000 0.07104 0.06838 1.80276 A12 2.03539 -0.00860 0.00000 -0.01163 -0.01119 2.02420 A13 1.83683 -0.01099 0.00000 -0.01682 -0.01615 1.82068 A14 1.83683 -0.00090 0.00000 0.01361 0.00984 1.84667 D1 3.02116 -0.03575 0.00000 -0.16023 -0.15863 2.86254 D2 -1.14658 -0.04149 0.00000 -0.17183 -0.17260 -1.31918 D3 0.46858 0.00644 0.00000 0.03419 0.03270 0.50128 D4 -2.39090 0.00988 0.00000 0.05656 0.04891 -2.34198 D5 1.91101 -0.01536 0.00000 -0.06848 -0.06509 1.84592 D6 0.00016 -0.03409 0.00000 -0.14984 -0.14542 -0.14526 D7 -0.61121 0.00551 0.00000 0.03491 0.03505 -0.57616 D8 -2.96050 -0.00102 0.00000 -0.02652 -0.02676 -2.98726 D9 3.04496 -0.00862 0.00000 -0.06275 -0.06366 2.98131 D10 0.69567 -0.01514 0.00000 -0.12419 -0.12546 0.57021 D11 -0.41775 0.02776 0.00000 0.16237 0.16243 -0.25532 D12 3.14151 0.01426 0.00000 0.07870 0.07864 -3.06303 D13 -0.68103 -0.00355 0.00000 0.03309 0.03277 -0.64826 D14 -3.14153 -0.00637 0.00000 -0.01528 -0.01611 3.12555 Item Value Threshold Converged? Maximum Force 0.091263 0.000450 NO RMS Force 0.023458 0.000300 NO Maximum Displacement 0.202212 0.001800 NO RMS Displacement 0.065848 0.001200 NO Predicted change in Energy=-4.989381D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.163931 -0.002714 -0.054688 2 6 0 1.004285 -0.635444 -0.023769 3 6 0 0.879271 0.701148 -0.566005 4 1 0 -2.022294 0.191945 0.595572 5 1 0 1.805930 -1.359650 -0.018861 6 1 0 1.657763 1.445591 -0.656929 7 1 0 -1.512869 -0.225502 -1.080807 8 8 0 -0.333697 1.146828 -0.043386 9 8 0 -0.268035 -1.143380 0.084467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.258863 0.000000 3 C 2.220707 1.447800 0.000000 4 H 1.094312 3.198177 3.166643 0.000000 5 H 3.265369 1.080340 2.324856 4.176156 0.000000 6 H 3.228349 2.271262 1.080978 4.084508 2.880705 7 H 1.106487 2.760697 2.616493 1.801117 3.664485 8 O 1.418049 2.228693 1.393934 2.042408 3.295609 9 O 1.457090 1.374232 2.267533 2.263127 2.087770 6 7 8 9 6 H 0.000000 7 H 3.609035 0.000000 8 O 2.105138 2.085660 0.000000 9 O 3.310761 1.936485 2.294713 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 -1.134851 0.179131 0.072039 2 6 0 1.090267 0.512855 -0.127815 3 6 0 0.819378 -0.863887 0.229016 4 1 0 -2.072346 0.206649 -0.491754 5 1 0 1.987360 1.114811 -0.125281 6 1 0 1.482115 -1.710723 0.118736 7 1 0 -1.343906 0.281106 1.153802 8 8 0 -0.492199 -1.054710 -0.202727 9 8 0 -0.095550 1.197156 -0.009141 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8724703 8.2819912 4.5250654 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 176.0898704604 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= 3.83D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\13dioxole\13dioxole_proper_minimisation_b3lyp_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.947556 -0.001737 0.004329 0.319554 Ang= -37.28 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=7023057. 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) = -267.072171083 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0095 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 0.014864969 0.007864399 -0.043500758 2 6 -0.019363534 0.058849990 -0.062050337 3 6 0.023832114 -0.066663996 0.064061180 4 1 0.008789494 -0.013728267 0.012289590 5 1 -0.000372927 -0.000427025 -0.002252231 6 1 -0.000986464 0.001705762 -0.001525087 7 1 -0.010521098 0.011896436 0.000559560 8 8 -0.020940004 0.004376450 -0.016263898 9 8 0.004697449 -0.003873749 0.048681980 ------------------------------------------------------------------- Cartesian Forces: Max 0.066663996 RMS 0.029052688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066356612 RMS 0.014574889 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= -4.81D-02 DEPred=-4.99D-02 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 4.79D-01 DXNew= 5.0454D-01 1.4373D+00 Trust test= 9.65D-01 RLast= 4.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00854 0.01359 0.01842 0.02314 0.07797 Eigenvalues --- 0.10499 0.11231 0.12646 0.13913 0.15183 Eigenvalues --- 0.18846 0.22021 0.24257 0.33775 0.33928 Eigenvalues --- 0.36203 0.36222 0.38379 0.41327 0.46130 Eigenvalues --- 0.47724 RFO step: Lambda=-3.26958273D-02 EMin= 8.53678980D-03 Quartic linear search produced a step of 1.21955. Iteration 1 RMS(Cart)= 0.07699474 RMS(Int)= 0.05638568 Iteration 2 RMS(Cart)= 0.04694758 RMS(Int)= 0.01347180 Iteration 3 RMS(Cart)= 0.00204344 RMS(Int)= 0.01325693 Iteration 4 RMS(Cart)= 0.00001896 RMS(Int)= 0.01325690 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.01325690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06795 -0.00203 -0.01112 0.00283 -0.00829 2.05966 R2 2.09096 0.00040 0.01695 -0.01941 -0.00246 2.08850 R3 2.67972 -0.01029 -0.02930 -0.00916 -0.03472 2.64501 R4 2.75350 0.00012 0.06067 -0.07235 -0.01101 2.74249 R5 2.73595 -0.06636 -0.21682 -0.15942 -0.37960 2.35634 R6 2.04155 0.00000 0.00475 -0.00601 -0.00125 2.04029 R7 2.59692 -0.00445 -0.03066 0.01726 -0.01900 2.57792 R8 2.04275 0.00059 0.00623 -0.00475 0.00148 2.04423 R9 2.63415 0.00480 0.01475 0.00672 0.02546 2.65961 A1 1.91720 0.00086 -0.00892 0.04907 0.04592 1.96311 A2 1.88631 0.00193 -0.03355 0.05773 0.01569 1.90200 A3 2.17097 -0.01776 -0.11750 -0.09480 -0.22319 1.94778 A4 1.93397 0.00487 0.02459 0.03236 0.04396 1.97794 A5 1.69596 0.01567 0.23046 -0.10723 0.13056 1.82652 A6 1.84821 -0.00296 -0.04317 0.05962 -0.00585 1.84236 A7 2.32490 -0.00408 0.01421 -0.02971 -0.02270 2.30220 A8 1.86584 0.01589 0.04576 0.11131 0.11948 1.98532 A9 2.02514 -0.00733 -0.01250 -0.01243 -0.03171 1.99343 A10 2.22068 0.00036 -0.01107 0.07067 0.04826 2.26894 A11 1.80276 0.01070 0.08339 0.05063 0.10438 1.90714 A12 2.02420 -0.00355 -0.01365 0.03041 0.00643 2.03063 A13 1.82068 -0.00662 -0.01969 0.01521 -0.02308 1.79760 A14 1.84667 -0.00937 0.01200 -0.05266 -0.06291 1.78376 D1 2.86254 -0.02472 -0.19345 -0.15312 -0.33626 2.52628 D2 -1.31918 -0.01951 -0.21050 -0.03693 -0.23763 -1.55681 D3 0.50128 -0.00113 0.03988 -0.11871 -0.06920 0.43208 D4 -2.34198 -0.00254 0.05965 -0.12606 -0.07379 -2.41578 D5 1.84592 -0.00760 -0.07938 -0.04728 -0.10618 1.73973 D6 -0.14526 -0.01781 -0.17735 -0.05833 -0.20670 -0.35197 D7 -0.57616 0.00710 0.04275 0.16730 0.21409 -0.36207 D8 -2.98726 -0.00217 -0.03263 -0.04158 -0.08197 -3.06923 D9 2.98131 -0.00564 -0.07763 -0.04292 -0.12431 2.85700 D10 0.57021 -0.01490 -0.15301 -0.25179 -0.42037 0.14983 D11 -0.25532 0.01803 0.19809 0.17963 0.38364 0.12832 D12 -3.06303 0.00812 0.09590 0.02210 0.11296 -2.95007 D13 -0.64826 0.00657 0.03997 0.23788 0.27890 -0.36935 D14 3.12555 -0.00248 -0.01965 0.03859 0.01474 3.14028 Item Value Threshold Converged? Maximum Force 0.066357 0.000450 NO RMS Force 0.014575 0.000300 NO Maximum Displacement 0.268461 0.001800 NO RMS Displacement 0.118001 0.001200 NO Predicted change in Energy=-4.843243D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161679 0.006595 -0.122414 2 6 0 0.955824 -0.559241 -0.118098 3 6 0 0.915449 0.641760 -0.450937 4 1 0 -1.932936 0.145757 0.635039 5 1 0 1.760445 -1.279135 -0.111741 6 1 0 1.714361 1.365461 -0.541478 7 1 0 -1.580174 -0.283926 -1.103178 8 8 0 -0.365703 1.156560 -0.178131 9 8 0 -0.259161 -1.075009 0.226531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.191804 0.000000 3 C 2.196775 1.246922 0.000000 4 H 1.089926 3.067437 3.088472 0.000000 5 H 3.192494 1.079677 2.125772 4.028530 0.000000 6 H 3.208386 2.111660 1.081759 4.021771 2.679680 7 H 1.105187 2.734496 2.740520 1.824956 3.623965 8 O 1.399679 2.166566 1.407407 2.034499 3.233809 9 O 1.451264 1.364175 2.187686 2.111557 2.057888 6 7 8 9 6 H 0.000000 7 H 3.726922 0.000000 8 O 2.121869 2.098964 0.000000 9 O 3.231180 2.034457 2.270463 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 -1.135547 0.031007 0.111354 2 6 0 0.985292 0.574083 0.005925 3 6 0 0.946948 -0.668277 0.105353 4 1 0 -1.979102 0.045152 -0.578684 5 1 0 1.803371 1.276764 0.057780 6 1 0 1.732487 -1.400743 -0.023584 7 1 0 -1.450695 0.129636 1.166055 8 8 0 -0.366942 -1.112994 -0.132791 9 8 0 -0.243836 1.154032 -0.111879 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0807148 8.9096840 4.7035912 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 180.1291041752 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= 2.06D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\13dioxole\13dioxole_proper_minimisation_b3lyp_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997920 0.003418 0.002328 -0.064334 Ang= 7.39 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=7023057. 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) = -267.096416062 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0074 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 0.003190593 -0.013276518 0.000966443 2 6 0.018362441 -0.128839791 0.019708306 3 6 0.001964876 0.126302797 -0.011920994 4 1 -0.001666374 -0.003413781 0.000899355 5 1 0.002767851 0.001542308 0.001026351 6 1 -0.003232826 0.000007234 -0.007741761 7 1 -0.002872268 0.007525335 -0.000540479 8 8 -0.000858931 0.010212093 -0.011160000 9 8 -0.017655361 -0.000059677 0.008762779 ------------------------------------------------------------------- Cartesian Forces: Max 0.128839791 RMS 0.035689504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120411771 RMS 0.021207191 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 DE= -2.42D-02 DEPred=-4.84D-02 R= 5.01D-01 TightC=F SS= 1.41D+00 RLast= 9.84D-01 DXNew= 8.4853D-01 2.9511D+00 Trust test= 5.01D-01 RLast= 9.84D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00593 0.01058 0.01441 0.01629 0.08378 Eigenvalues --- 0.10428 0.10856 0.13061 0.14961 0.16062 Eigenvalues --- 0.22397 0.24596 0.33773 0.33927 0.36191 Eigenvalues --- 0.36221 0.37751 0.40246 0.45136 0.46974 Eigenvalues --- 0.48312 RFO step: Lambda=-3.14914110D-02 EMin= 5.92744612D-03 Quartic linear search produced a step of -0.27002. Iteration 1 RMS(Cart)= 0.05676092 RMS(Int)= 0.01241120 Iteration 2 RMS(Cart)= 0.01219109 RMS(Int)= 0.00402266 Iteration 3 RMS(Cart)= 0.00007023 RMS(Int)= 0.00402207 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00402207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05966 0.00137 0.00224 0.00197 0.00420 2.06387 R2 2.08850 -0.00041 0.00066 -0.00412 -0.00346 2.08504 R3 2.64501 0.01661 0.00937 0.01759 0.02716 2.67216 R4 2.74249 0.00749 0.00297 -0.00524 -0.00248 2.74001 R5 2.35634 0.12041 0.10250 0.16693 0.26928 2.62562 R6 2.04029 0.00104 0.00034 0.00045 0.00079 2.04108 R7 2.57792 0.01210 0.00513 0.01430 0.02093 2.59885 R8 2.04423 -0.00173 -0.00040 -0.00333 -0.00372 2.04050 R9 2.65961 -0.00070 -0.00687 0.00443 -0.00374 2.65588 A1 1.96311 -0.00158 -0.01240 0.00091 -0.01236 1.95076 A2 1.90200 -0.00235 -0.00424 -0.00160 -0.00782 1.89417 A3 1.94778 -0.00885 0.06027 -0.08989 -0.02515 1.92264 A4 1.97794 -0.00915 -0.01187 -0.00914 -0.01565 1.96229 A5 1.82652 0.00350 -0.03525 0.05029 0.01147 1.83799 A6 1.84236 0.01967 0.00158 0.05023 0.05250 1.89486 A7 2.30220 0.00690 0.00613 0.00925 0.01480 2.31700 A8 1.98532 -0.01883 -0.03226 -0.01769 -0.04679 1.93853 A9 1.99343 0.01197 0.00856 0.02343 0.03143 2.02485 A10 2.26894 0.01075 -0.01303 0.06827 0.05212 2.32106 A11 1.90714 -0.01114 -0.02819 0.01321 -0.01898 1.88817 A12 2.03063 0.00329 -0.00174 0.03252 0.02691 2.05754 A13 1.79760 0.00592 0.00623 0.01430 0.02332 1.82092 A14 1.78376 0.00595 0.01699 -0.01133 0.00423 1.78798 D1 2.52628 0.00227 0.09080 -0.15270 -0.06819 2.45808 D2 -1.55681 -0.00842 0.06417 -0.15951 -0.10127 -1.65808 D3 0.43208 0.00294 0.01869 -0.07395 -0.06377 0.36830 D4 -2.41578 -0.00495 0.01993 -0.08305 -0.06703 -2.48281 D5 1.73973 -0.00033 0.02867 -0.06595 -0.04547 1.69426 D6 -0.35197 -0.00066 0.05581 -0.10241 -0.05892 -0.41089 D7 -0.36207 0.00467 -0.05781 0.22118 0.16236 -0.19970 D8 -3.06923 -0.00277 0.02213 -0.09103 -0.06780 -3.13704 D9 2.85700 0.00363 0.03357 -0.03815 -0.00082 2.85618 D10 0.14983 -0.00381 0.11351 -0.35037 -0.23099 -0.08115 D11 0.12832 0.00034 -0.10359 0.27695 0.16853 0.29685 D12 -2.95007 -0.00056 -0.03050 0.06568 0.03533 -2.91474 D13 -0.36935 0.00704 -0.07531 0.26637 0.18906 -0.18029 D14 3.14028 -0.00200 -0.00398 -0.00898 -0.01031 3.12998 Item Value Threshold Converged? Maximum Force 0.120412 0.000450 NO RMS Force 0.021207 0.000300 NO Maximum Displacement 0.185490 0.001800 NO RMS Displacement 0.067728 0.001200 NO Predicted change in Energy=-2.458256D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150548 0.000293 -0.125687 2 6 0 0.957419 -0.639394 -0.142925 3 6 0 0.936629 0.725491 -0.402053 4 1 0 -1.923621 0.161905 0.628656 5 1 0 1.748940 -1.374303 -0.145843 6 1 0 1.715204 1.463618 -0.524244 7 1 0 -1.580417 -0.319856 -1.090112 8 8 0 -0.382988 1.182098 -0.242830 9 8 0 -0.274194 -1.081031 0.280631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.202957 0.000000 3 C 2.226791 1.389420 0.000000 4 H 1.092151 3.088334 3.092090 0.000000 5 H 3.208887 1.080095 2.265971 4.055550 0.000000 6 H 3.242330 2.267665 1.079788 4.032950 2.863236 7 H 1.103357 2.727614 2.810996 1.817703 3.617750 8 O 1.414049 2.263737 1.405429 2.042995 3.330121 9 O 1.449949 1.375250 2.279401 2.094426 2.088291 6 7 8 9 6 H 0.000000 7 H 3.789737 0.000000 8 O 2.135617 2.099426 0.000000 9 O 3.328779 2.040720 2.325424 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 -1.123329 -0.025169 0.110362 2 6 0 0.954539 0.704927 0.060890 3 6 0 1.002635 -0.683433 0.035777 4 1 0 -1.963943 -0.071368 -0.585358 5 1 0 1.719052 1.463768 0.140169 6 1 0 1.812130 -1.390285 -0.069203 7 1 0 -1.462281 0.072474 1.155817 8 8 0 -0.311542 -1.165625 -0.089373 9 8 0 -0.326962 1.159057 -0.146078 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0062727 8.2449286 4.4862168 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 176.4096741753 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= 2.67D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\13dioxole\13dioxole_proper_minimisation_b3lyp_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999569 0.001351 -0.000775 -0.029325 Ang= 3.37 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=7023057. 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) = -267.104194220 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0094 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 -0.002350898 -0.012189062 0.004499739 2 6 0.008916964 0.052069422 -0.004668209 3 6 -0.009702881 -0.055864878 0.011825816 4 1 -0.000597465 -0.002833343 -0.000118750 5 1 0.001830565 0.002958039 0.001035195 6 1 -0.001909720 -0.001461737 -0.005167083 7 1 -0.001162146 0.007521513 -0.002148614 8 8 0.012522663 -0.000811450 0.000506715 9 8 -0.007547080 0.010611496 -0.005764810 ------------------------------------------------------------------- Cartesian Forces: Max 0.055864878 RMS 0.015891855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053752264 RMS 0.010017146 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= -7.78D-03 DEPred=-2.46D-02 R= 3.16D-01 Trust test= 3.16D-01 RLast= 5.14D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00546 0.00869 0.01576 0.01836 0.08201 Eigenvalues --- 0.10264 0.11087 0.13287 0.15798 0.16056 Eigenvalues --- 0.22408 0.24270 0.33773 0.33918 0.36199 Eigenvalues --- 0.36221 0.38595 0.41032 0.45158 0.47712 Eigenvalues --- 0.62480 RFO step: Lambda=-7.19047260D-03 EMin= 5.45962378D-03 Quartic linear search produced a step of -0.39462. Iteration 1 RMS(Cart)= 0.07909337 RMS(Int)= 0.02175504 Iteration 2 RMS(Cart)= 0.02081708 RMS(Int)= 0.00412787 Iteration 3 RMS(Cart)= 0.00038022 RMS(Int)= 0.00411166 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00411166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06387 -0.00008 -0.00166 0.00117 -0.00049 2.06337 R2 2.08504 0.00015 0.00136 -0.00027 0.00110 2.08614 R3 2.67216 -0.00155 -0.01072 0.01050 0.00141 2.67358 R4 2.74001 -0.00990 0.00098 -0.00714 -0.00415 2.73586 R5 2.62562 -0.05375 -0.10626 0.03823 -0.07021 2.55542 R6 2.04108 -0.00067 -0.00031 -0.00001 -0.00032 2.04076 R7 2.59885 0.00569 -0.00826 0.02080 0.01220 2.61105 R8 2.04050 -0.00179 0.00147 -0.00489 -0.00342 2.03708 R9 2.65588 -0.00610 0.00147 -0.01039 -0.01021 2.64567 A1 1.95076 -0.00100 0.00488 -0.00804 -0.00299 1.94777 A2 1.89417 0.00729 0.00309 0.02418 0.02866 1.92284 A3 1.92264 0.00085 0.00992 -0.03224 -0.02043 1.90221 A4 1.96229 -0.00567 0.00617 -0.04982 -0.04340 1.91890 A5 1.83799 0.01027 -0.00453 0.06464 0.05965 1.89764 A6 1.89486 -0.01222 -0.02072 0.00095 -0.02218 1.87268 A7 2.31700 -0.00354 -0.00584 -0.00408 -0.01264 2.30436 A8 1.93853 0.00109 0.01846 -0.01192 -0.00935 1.92918 A9 2.02485 0.00268 -0.01240 0.02878 0.01327 2.03813 A10 2.32106 -0.00406 -0.02057 0.00613 -0.00870 2.31235 A11 1.88817 0.00926 0.00749 0.00746 0.00628 1.89445 A12 2.05754 -0.00538 -0.01062 -0.01614 -0.01993 2.03761 A13 1.82092 -0.00043 -0.00920 -0.00393 -0.02248 1.79844 A14 1.78798 0.00263 -0.00167 0.03043 0.02160 1.80958 D1 2.45808 -0.00164 0.02691 0.03598 0.06167 2.51975 D2 -1.65808 -0.00150 0.03996 0.00912 0.04838 -1.60970 D3 0.36830 0.00019 0.02517 0.06023 0.08291 0.45121 D4 -2.48281 0.00167 0.02645 0.06311 0.09002 -2.39278 D5 1.69426 -0.00364 0.01794 0.05189 0.06944 1.76371 D6 -0.41089 0.00366 0.02325 0.07422 0.09994 -0.31095 D7 -0.19970 0.00088 -0.06407 0.02671 -0.03732 -0.23703 D8 -3.13704 0.00221 0.02676 0.04435 0.07286 -3.06418 D9 2.85618 0.00471 0.00032 0.22320 0.22031 3.07649 D10 -0.08115 0.00604 0.09115 0.24084 0.33049 0.24934 D11 0.29685 -0.00269 -0.06651 -0.19054 -0.25654 0.04031 D12 -2.91474 0.00012 -0.01394 -0.03145 -0.04371 -2.95845 D13 -0.18029 -0.00521 -0.07461 -0.17468 -0.25006 -0.43035 D14 3.12998 -0.00395 0.00407 -0.16261 -0.16048 2.96950 Item Value Threshold Converged? Maximum Force 0.053752 0.000450 NO RMS Force 0.010017 0.000300 NO Maximum Displacement 0.286074 0.001800 NO RMS Displacement 0.098435 0.001200 NO Predicted change in Energy=-4.507932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155925 0.000851 -0.128000 2 6 0 0.980915 -0.615435 -0.054044 3 6 0 0.917521 0.679967 -0.436857 4 1 0 -1.929892 0.079706 0.638147 5 1 0 1.791569 -1.328913 -0.048552 6 1 0 1.677384 1.410710 -0.661932 7 1 0 -1.590395 -0.168473 -1.128622 8 8 0 -0.359631 1.170227 -0.139196 9 8 0 -0.285121 -1.109820 0.194651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.225166 0.000000 3 C 2.203582 1.352269 0.000000 4 H 1.091890 3.071668 3.102210 0.000000 5 H 3.234549 1.079926 2.224936 4.037949 0.000000 6 H 3.209428 2.227074 1.077977 4.058844 2.809770 7 H 1.103939 2.822433 2.736427 1.816129 3.735084 8 O 1.414796 2.234480 1.400026 2.063787 3.298723 9 O 1.447755 1.381706 2.246884 2.077723 2.102329 6 7 8 9 6 H 0.000000 7 H 3.659235 0.000000 8 O 2.116723 2.070233 0.000000 9 O 3.307299 2.083490 2.305562 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 -1.128502 0.071081 0.112646 2 6 0 1.029859 0.592806 -0.031023 3 6 0 0.917432 -0.747401 0.109812 4 1 0 -1.962260 0.173736 -0.584873 5 1 0 1.879539 1.256978 0.025214 6 1 0 1.646523 -1.541180 0.129248 7 1 0 -1.473929 0.067537 1.161145 8 8 0 -0.406184 -1.114136 -0.161516 9 8 0 -0.219142 1.182137 -0.073402 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9772013 8.4453329 4.5492614 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 177.2859742049 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= 2.57D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\13dioxole\13dioxole_proper_minimisation_b3lyp_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998883 -0.006537 0.001125 0.046788 Ang= -5.42 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=7023057. 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) = -267.106480395 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 0.001218536 -0.004444710 0.002567266 2 6 -0.002342372 0.013913158 -0.023282487 3 6 0.003539097 -0.014531707 0.023815591 4 1 -0.000538021 0.001055418 -0.000528344 5 1 -0.000400363 0.000303633 0.000097010 6 1 0.000599350 -0.000202149 -0.000238045 7 1 0.000051905 -0.001709869 0.000496781 8 8 -0.001195732 -0.000982493 -0.010030156 9 8 -0.000932400 0.006598719 0.007102384 ------------------------------------------------------------------- Cartesian Forces: Max 0.023815591 RMS 0.008081244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018993525 RMS 0.004315552 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 3 4 5 DE= -2.29D-03 DEPred=-4.51D-03 R= 5.07D-01 TightC=F SS= 1.41D+00 RLast= 6.09D-01 DXNew= 1.4270D+00 1.8266D+00 Trust test= 5.07D-01 RLast= 6.09D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00606 0.00996 0.01571 0.03737 0.08219 Eigenvalues --- 0.10245 0.11728 0.13479 0.15416 0.15864 Eigenvalues --- 0.22353 0.23464 0.33772 0.33916 0.36200 Eigenvalues --- 0.36220 0.38312 0.41013 0.44685 0.47497 Eigenvalues --- 0.62082 RFO step: Lambda=-4.10252278D-03 EMin= 6.06036637D-03 Quartic linear search produced a step of -0.37305. Iteration 1 RMS(Cart)= 0.03758058 RMS(Int)= 0.01055341 Iteration 2 RMS(Cart)= 0.00435981 RMS(Int)= 0.00355252 Iteration 3 RMS(Cart)= 0.00005241 RMS(Int)= 0.00355197 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00355197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06337 0.00009 0.00018 0.00019 0.00037 2.06374 R2 2.08614 -0.00021 -0.00041 -0.00020 -0.00061 2.08553 R3 2.67358 -0.00018 -0.00053 0.00357 0.00187 2.67545 R4 2.73586 -0.00517 0.00155 -0.01102 -0.01110 2.72476 R5 2.55542 -0.01899 0.02619 -0.05734 -0.02943 2.52599 R6 2.04076 -0.00050 0.00012 -0.00091 -0.00079 2.03997 R7 2.61105 0.00091 -0.00455 0.00625 0.00155 2.61260 R8 2.03708 0.00034 0.00128 -0.00186 -0.00058 2.03650 R9 2.64567 -0.00052 0.00381 -0.00387 0.00131 2.64697 A1 1.94777 -0.00041 0.00111 -0.00522 -0.00417 1.94360 A2 1.92284 -0.00090 -0.01069 0.01454 0.00474 1.92758 A3 1.90221 0.00375 0.00762 0.00446 0.01132 1.91353 A4 1.91890 0.00315 0.01619 -0.02234 -0.00626 1.91264 A5 1.89764 -0.00256 -0.02225 0.01632 -0.00425 1.89340 A6 1.87268 -0.00316 0.00827 -0.00756 -0.00130 1.87138 A7 2.30436 -0.00047 0.00472 -0.00210 -0.00062 2.30374 A8 1.92918 0.00234 0.00349 -0.00032 0.00414 1.93332 A9 2.03813 -0.00097 -0.00495 0.01596 0.00774 2.04587 A10 2.31235 -0.00077 0.00325 0.01873 0.00870 2.32105 A11 1.89445 0.00276 -0.00234 0.03020 0.02093 1.91538 A12 2.03761 -0.00032 0.00744 0.01490 0.00903 2.04664 A13 1.79844 0.00052 0.00839 0.00657 0.01658 1.81502 A14 1.80958 0.00012 -0.00806 0.00801 -0.00007 1.80951 D1 2.51975 -0.00180 -0.02301 -0.04631 -0.06810 2.45165 D2 -1.60970 -0.00078 -0.01805 -0.05823 -0.07442 -1.68411 D3 0.45121 -0.00395 -0.03093 -0.05528 -0.08361 0.36760 D4 -2.39278 -0.00116 -0.03358 -0.02301 -0.05523 -2.44802 D5 1.76371 -0.00138 -0.02591 -0.02941 -0.05443 1.70928 D6 -0.31095 -0.00196 -0.03728 -0.00753 -0.04402 -0.35497 D7 -0.23703 0.00416 0.01392 0.25433 0.26830 0.03127 D8 -3.06418 -0.00253 -0.02718 -0.00090 -0.02930 -3.09348 D9 3.07649 -0.00243 -0.08219 0.15248 0.07107 -3.13562 D10 0.24934 -0.00912 -0.12329 -0.10274 -0.22653 0.02281 D11 0.04031 0.00715 0.09570 0.06909 0.16513 0.20544 D12 -2.95845 0.00169 0.01631 -0.01382 0.00116 -2.95730 D13 -0.43035 0.00688 0.09329 0.08988 0.18509 -0.24526 D14 2.96950 0.00158 0.05987 -0.11997 -0.05931 2.91018 Item Value Threshold Converged? Maximum Force 0.018994 0.000450 NO RMS Force 0.004316 0.000300 NO Maximum Displacement 0.146339 0.001800 NO RMS Displacement 0.039667 0.001200 NO Predicted change in Energy=-3.996217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159303 -0.002586 -0.124908 2 6 0 0.974351 -0.619049 -0.100862 3 6 0 0.935523 0.691829 -0.359418 4 1 0 -1.940293 0.100356 0.631473 5 1 0 1.787634 -1.328783 -0.087375 6 1 0 1.688500 1.406196 -0.649379 7 1 0 -1.588609 -0.208565 -1.120515 8 8 0 -0.368869 1.170601 -0.182371 9 8 0 -0.282509 -1.091177 0.228950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221055 0.000000 3 C 2.219348 1.336698 0.000000 4 H 1.092087 3.090146 3.098713 0.000000 5 H 3.231818 1.079507 2.209746 4.056676 0.000000 6 H 3.220205 2.216415 1.077669 4.063734 2.793884 7 H 1.103615 2.788719 2.785897 1.813443 3.704225 8 O 1.415788 2.239136 1.400717 2.068124 3.302492 9 O 1.441879 1.382526 2.238056 2.080870 2.107608 6 7 8 9 6 H 0.000000 7 H 3.683594 0.000000 8 O 2.122821 2.066393 0.000000 9 O 3.300487 2.075080 2.300497 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 -1.133165 0.054971 0.109005 2 6 0 1.015173 0.612444 0.025611 3 6 0 0.944340 -0.722332 0.036347 4 1 0 -1.972889 0.116639 -0.586491 5 1 0 1.852491 1.291733 0.078522 6 1 0 1.688365 -1.496947 0.124493 7 1 0 -1.477008 0.078597 1.157422 8 8 0 -0.387644 -1.126749 -0.119452 9 8 0 -0.243487 1.169184 -0.105513 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9477077 8.5230827 4.5442765 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 177.4973611242 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:\3rd Year\Computational_Transition_States\Exercise 2\13dioxole\13dioxole_proper_minimisation_b3lyp_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.002369 -0.000344 -0.010502 Ang= 1.23 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=7023057. 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) = -267.110129069 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 0.003189823 -0.006662943 -0.000231042 2 6 0.001802489 0.007533853 -0.003544444 3 6 -0.005202677 -0.006353392 0.001627348 4 1 0.000188773 0.000275312 0.000396361 5 1 -0.000564335 0.000141029 0.000254477 6 1 0.000214277 0.000659138 0.001376646 7 1 -0.001111993 -0.000264884 0.000019738 8 8 0.006151725 0.002129567 -0.001000551 9 8 -0.004668082 0.002542322 0.001101467 ------------------------------------------------------------------- Cartesian Forces: Max 0.007533853 RMS 0.003188391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006456822 RMS 0.001798387 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= -3.65D-03 DEPred=-4.00D-03 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 4.71D-01 DXNew= 2.4000D+00 1.4121D+00 Trust test= 9.13D-01 RLast= 4.71D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00636 0.01123 0.01553 0.03578 0.08356 Eigenvalues --- 0.10273 0.11792 0.13389 0.15987 0.16169 Eigenvalues --- 0.22344 0.23617 0.33765 0.33887 0.36208 Eigenvalues --- 0.36218 0.37395 0.41070 0.43684 0.47616 Eigenvalues --- 0.50290 RFO step: Lambda=-5.64069287D-04 EMin= 6.36226326D-03 Quartic linear search produced a step of 0.06973. Iteration 1 RMS(Cart)= 0.01857822 RMS(Int)= 0.00065592 Iteration 2 RMS(Cart)= 0.00042953 RMS(Int)= 0.00046476 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00046476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06374 0.00017 0.00003 0.00067 0.00070 2.06444 R2 2.08553 0.00046 -0.00004 0.00137 0.00133 2.08686 R3 2.67545 0.00288 0.00013 0.00903 0.00901 2.68446 R4 2.72476 -0.00522 -0.00077 -0.01459 -0.01555 2.70920 R5 2.52599 -0.00646 -0.00205 -0.01671 -0.01855 2.50745 R6 2.03997 -0.00051 -0.00006 -0.00151 -0.00157 2.03840 R7 2.61260 0.00188 0.00011 0.00642 0.00657 2.61916 R8 2.03650 0.00022 -0.00004 0.00001 -0.00003 2.03647 R9 2.64697 -0.00488 0.00009 -0.01172 -0.01152 2.63545 A1 1.94360 -0.00029 -0.00029 -0.00428 -0.00457 1.93903 A2 1.92758 -0.00057 0.00033 -0.00486 -0.00442 1.92316 A3 1.91353 -0.00022 0.00079 -0.00763 -0.00681 1.90672 A4 1.91264 0.00086 -0.00044 0.00379 0.00335 1.91598 A5 1.89340 0.00047 -0.00030 0.01366 0.01346 1.90686 A6 1.87138 -0.00023 -0.00009 -0.00021 -0.00065 1.87073 A7 2.30374 -0.00005 -0.00004 -0.00084 -0.00190 2.30185 A8 1.93332 0.00073 0.00029 0.00001 -0.00033 1.93299 A9 2.04587 -0.00070 0.00054 -0.00017 -0.00065 2.04521 A10 2.32105 -0.00037 0.00061 0.00015 -0.00069 2.32036 A11 1.91538 0.00139 0.00146 0.00559 0.00609 1.92147 A12 2.04664 -0.00102 0.00063 -0.00681 -0.00763 2.03901 A13 1.81502 -0.00082 0.00116 -0.00396 -0.00286 1.81215 A14 1.80951 -0.00128 -0.00001 -0.00322 -0.00334 1.80616 D1 2.45165 -0.00034 -0.00475 -0.00981 -0.01453 2.43712 D2 -1.68411 -0.00050 -0.00519 -0.01587 -0.02096 -1.70507 D3 0.36760 0.00039 -0.00583 0.00228 -0.00346 0.36414 D4 -2.44802 0.00055 -0.00385 0.00436 0.00061 -2.44741 D5 1.70928 0.00075 -0.00380 0.00574 0.00201 1.71128 D6 -0.35497 -0.00039 -0.00307 -0.00589 -0.00886 -0.36382 D7 0.03127 -0.00011 0.01871 -0.03869 -0.02001 0.01126 D8 -3.09348 0.00055 -0.00204 0.04324 0.04110 -3.05239 D9 -3.13562 -0.00129 0.00496 -0.08920 -0.08425 3.06331 D10 0.02281 -0.00063 -0.01580 -0.00728 -0.02314 -0.00033 D11 0.20544 0.00119 0.01151 0.00946 0.02100 0.22645 D12 -2.95730 0.00021 0.00008 -0.03277 -0.03276 -2.99005 D13 -0.24526 0.00045 0.01291 0.00386 0.01687 -0.22839 D14 2.91018 0.00099 -0.00414 0.07122 0.06694 2.97712 Item Value Threshold Converged? Maximum Force 0.006457 0.000450 NO RMS Force 0.001798 0.000300 NO Maximum Displacement 0.067752 0.001800 NO RMS Displacement 0.018621 0.001200 NO Predicted change in Energy=-3.011227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157689 -0.007155 -0.128320 2 6 0 0.970693 -0.617944 -0.123000 3 6 0 0.933037 0.684248 -0.374984 4 1 0 -1.926588 0.105240 0.639550 5 1 0 1.788864 -1.319473 -0.078318 6 1 0 1.694771 1.408262 -0.613526 7 1 0 -1.608366 -0.216558 -1.114503 8 8 0 -0.363478 1.168298 -0.202601 9 8 0 -0.284818 -1.086097 0.231298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.214295 0.000000 3 C 2.215856 1.326883 0.000000 4 H 1.092457 3.081998 3.089009 0.000000 5 H 3.225966 1.078677 2.198943 4.043479 0.000000 6 H 3.221080 2.206901 1.077653 4.047505 2.781337 7 H 1.104317 2.792084 2.795903 1.811497 3.719042 8 O 1.420556 2.230920 1.394621 2.069450 3.291963 9 O 1.433648 1.386002 2.232682 2.069145 2.109617 6 7 8 9 6 H 0.000000 7 H 3.715068 0.000000 8 O 2.112541 2.073436 0.000000 9 O 3.294590 2.078235 2.297118 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 -1.133093 0.010278 0.106629 2 6 0 0.985502 0.650747 0.039899 3 6 0 0.972711 -0.676075 0.039348 4 1 0 -1.964967 0.032292 -0.601159 5 1 0 1.795154 1.363144 0.062199 6 1 0 1.753835 -1.417876 0.069531 7 1 0 -1.497701 0.018794 1.148985 8 8 0 -0.332698 -1.142548 -0.113232 9 8 0 -0.296932 1.154291 -0.111119 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9664962 8.5747279 4.5629535 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 177.8367495601 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:\3rd Year\Computational_Transition_States\Exercise 2\13dioxole\13dioxole_proper_minimisation_b3lyp_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 0.000326 0.000864 -0.022009 Ang= 2.52 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=7023057. 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) = -267.110349021 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 0.000153292 -0.003745051 0.001865422 2 6 0.003171628 -0.003403351 0.001948497 3 6 -0.002959241 0.004618551 0.000503304 4 1 -0.000313115 0.000692501 -0.000116606 5 1 -0.000441253 -0.000644733 -0.000678070 6 1 0.000366530 0.000021843 -0.000628947 7 1 0.000179017 -0.000000224 -0.000055391 8 8 0.002152843 0.001635288 -0.001202540 9 8 -0.002309701 0.000825175 -0.001635669 ------------------------------------------------------------------- Cartesian Forces: Max 0.004618551 RMS 0.001855739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004220696 RMS 0.000996257 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 3 4 5 6 7 DE= -2.20D-04 DEPred=-3.01D-04 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 2.4000D+00 4.0243D-01 Trust test= 7.30D-01 RLast= 1.34D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.01320 0.01575 0.03398 0.08782 Eigenvalues --- 0.10348 0.11456 0.12556 0.15891 0.16151 Eigenvalues --- 0.20713 0.23032 0.33330 0.33813 0.34909 Eigenvalues --- 0.36215 0.36271 0.40470 0.41567 0.47543 Eigenvalues --- 0.56428 RFO step: Lambda=-1.65473816D-04 EMin= 7.40119478D-03 Quartic linear search produced a step of -0.20867. Iteration 1 RMS(Cart)= 0.01046909 RMS(Int)= 0.00026076 Iteration 2 RMS(Cart)= 0.00019870 RMS(Int)= 0.00012142 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06444 0.00021 -0.00015 0.00091 0.00077 2.06521 R2 2.08686 -0.00002 -0.00028 0.00052 0.00025 2.08710 R3 2.68446 0.00226 -0.00188 0.00919 0.00723 2.69169 R4 2.70920 -0.00145 0.00325 -0.01135 -0.00817 2.70104 R5 2.50745 0.00422 0.00387 -0.00263 0.00133 2.50877 R6 2.03840 0.00006 0.00033 -0.00073 -0.00040 2.03800 R7 2.61916 0.00121 -0.00137 0.00596 0.00465 2.62382 R8 2.03647 0.00041 0.00001 0.00073 0.00074 2.03721 R9 2.63545 -0.00149 0.00240 -0.00882 -0.00642 2.62903 A1 1.93903 0.00001 0.00095 -0.00323 -0.00230 1.93673 A2 1.92316 -0.00049 0.00092 -0.00311 -0.00219 1.92097 A3 1.90672 0.00068 0.00142 0.00402 0.00548 1.91219 A4 1.91598 -0.00051 -0.00070 -0.00411 -0.00476 1.91123 A5 1.90686 -0.00046 -0.00281 0.00347 0.00068 1.90754 A6 1.87073 0.00080 0.00014 0.00330 0.00333 1.87406 A7 2.30185 0.00120 0.00040 0.00507 0.00503 2.30687 A8 1.93299 -0.00113 0.00007 -0.00287 -0.00298 1.93001 A9 2.04521 0.00001 0.00014 0.00105 0.00074 2.04595 A10 2.32036 -0.00031 0.00015 -0.00176 -0.00174 2.31862 A11 1.92147 0.00023 -0.00127 0.00574 0.00452 1.92599 A12 2.03901 0.00012 0.00159 -0.00258 -0.00112 2.03790 A13 1.81215 -0.00011 0.00060 -0.00007 0.00046 1.81261 A14 1.80616 0.00048 0.00070 0.00242 0.00320 1.80937 D1 2.43712 0.00060 0.00303 -0.01685 -0.01387 2.42326 D2 -1.70507 -0.00005 0.00437 -0.02571 -0.02133 -1.72639 D3 0.36414 -0.00042 0.00072 -0.02191 -0.02120 0.34293 D4 -2.44741 0.00025 -0.00013 0.01523 0.01509 -2.43232 D5 1.71128 0.00010 -0.00042 0.01451 0.01405 1.72533 D6 -0.36382 0.00050 0.00185 0.01564 0.01745 -0.34638 D7 0.01126 -0.00007 0.00418 -0.03419 -0.03006 -0.01880 D8 -3.05239 -0.00079 -0.00858 -0.05747 -0.06612 -3.11851 D9 3.06331 0.00086 0.01758 0.01206 0.02965 3.09296 D10 -0.00033 0.00015 0.00483 -0.01122 -0.00641 -0.00675 D11 0.22645 -0.00038 -0.00438 -0.00208 -0.00647 0.21998 D12 -2.99005 0.00048 0.00684 0.03688 0.04357 -2.94648 D13 -0.22839 0.00051 -0.00352 0.02146 0.01792 -0.21048 D14 2.97712 -0.00006 -0.01397 0.00241 -0.01161 2.96551 Item Value Threshold Converged? Maximum Force 0.004221 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.035596 0.001800 NO RMS Displacement 0.010449 0.001200 NO Predicted change in Energy=-1.009682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156759 -0.010577 -0.128560 2 6 0 0.974821 -0.614455 -0.107013 3 6 0 0.934051 0.688006 -0.360809 4 1 0 -1.926515 0.110354 0.637728 5 1 0 1.785908 -1.325178 -0.097154 6 1 0 1.693841 1.409773 -0.613687 7 1 0 -1.609401 -0.222969 -1.113349 8 8 0 -0.363108 1.169093 -0.214391 9 8 0 -0.286413 -1.085225 0.232830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.215574 0.000000 3 C 2.216629 1.327584 0.000000 4 H 1.092862 3.081841 3.084412 0.000000 5 H 3.223113 1.078465 2.201837 4.047579 0.000000 6 H 3.221593 2.207082 1.078043 4.044936 2.784824 7 H 1.104448 2.800746 2.804521 1.810507 3.711555 8 O 1.424384 2.232180 1.391224 2.071540 3.294450 9 O 1.429326 1.388463 2.233000 2.069611 2.112104 6 7 8 9 6 H 0.000000 7 H 3.718456 0.000000 8 O 2.109123 2.073453 0.000000 9 O 3.295909 2.075086 2.299530 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 -1.133256 -0.000324 0.103059 2 6 0 0.979552 0.662937 0.033088 3 6 0 0.980243 -0.664645 0.030647 4 1 0 -1.961799 0.004766 -0.609567 5 1 0 1.775857 1.387299 0.098547 6 1 0 1.769517 -1.397441 0.077893 7 1 0 -1.506116 0.003778 1.142657 8 8 0 -0.316920 -1.148899 -0.104882 9 8 0 -0.312667 1.150623 -0.108905 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9698846 8.5674921 4.5571678 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 177.8065457995 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= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\13dioxole\13dioxole_proper_minimisation_b3lyp_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000312 0.000333 -0.006175 Ang= 0.71 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=7023057. 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) = -267.110427639 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 -0.000855544 -0.001861419 0.000404308 2 6 0.001562917 -0.002860743 -0.000036812 3 6 -0.001403188 0.003332498 -0.001088363 4 1 -0.000010362 0.000421259 0.000052720 5 1 -0.000129535 -0.000246256 0.000895713 6 1 0.000409217 -0.000091060 -0.000017345 7 1 -0.000021022 0.000120376 0.000046508 8 8 0.000940230 0.000900951 0.000487318 9 8 -0.000492713 0.000284392 -0.000744048 ------------------------------------------------------------------- Cartesian Forces: Max 0.003332498 RMS 0.001110738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003050322 RMS 0.000635560 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 4 5 6 7 8 DE= -7.86D-05 DEPred=-1.01D-04 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 2.4000D+00 3.1101D-01 Trust test= 7.79D-01 RLast= 1.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00892 0.01212 0.02064 0.03721 0.08594 Eigenvalues --- 0.10377 0.10945 0.12074 0.15505 0.16101 Eigenvalues --- 0.18378 0.23260 0.32778 0.33811 0.34335 Eigenvalues --- 0.36212 0.36289 0.40319 0.41642 0.47529 Eigenvalues --- 0.59137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.69908080D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82851 0.17149 Iteration 1 RMS(Cart)= 0.00672291 RMS(Int)= 0.00007020 Iteration 2 RMS(Cart)= 0.00006160 RMS(Int)= 0.00002130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06521 0.00009 -0.00013 0.00063 0.00049 2.06570 R2 2.08710 -0.00006 -0.00004 0.00009 0.00005 2.08716 R3 2.69169 0.00137 -0.00124 0.00650 0.00526 2.69695 R4 2.70104 -0.00013 0.00140 -0.00530 -0.00389 2.69714 R5 2.50877 0.00305 -0.00023 0.00405 0.00382 2.51259 R6 2.03800 0.00007 0.00007 -0.00013 -0.00006 2.03794 R7 2.62382 0.00047 -0.00080 0.00345 0.00266 2.62647 R8 2.03721 0.00023 -0.00013 0.00092 0.00079 2.03800 R9 2.62903 -0.00023 0.00110 -0.00437 -0.00327 2.62576 A1 1.93673 0.00003 0.00039 -0.00112 -0.00073 1.93600 A2 1.92097 -0.00034 0.00038 -0.00426 -0.00388 1.91709 A3 1.91219 0.00027 -0.00094 0.00563 0.00469 1.91688 A4 1.91123 -0.00012 0.00082 -0.00224 -0.00144 1.90979 A5 1.90754 0.00015 -0.00012 0.00188 0.00176 1.90930 A6 1.87406 0.00002 -0.00057 0.00020 -0.00036 1.87370 A7 2.30687 0.00085 -0.00086 0.00545 0.00459 2.31146 A8 1.93001 -0.00070 0.00051 -0.00384 -0.00334 1.92667 A9 2.04595 -0.00015 -0.00013 -0.00196 -0.00208 2.04387 A10 2.31862 -0.00028 0.00030 -0.00342 -0.00309 2.31554 A11 1.92599 -0.00015 -0.00077 0.00284 0.00209 1.92808 A12 2.03790 0.00042 0.00019 0.00066 0.00088 2.03878 A13 1.81261 0.00021 -0.00008 0.00084 0.00075 1.81337 A14 1.80937 0.00066 -0.00055 0.00441 0.00386 1.81323 D1 2.42326 0.00021 0.00238 -0.00595 -0.00358 2.41968 D2 -1.72639 -0.00006 0.00366 -0.01158 -0.00793 -1.73432 D3 0.34293 0.00006 0.00364 -0.01045 -0.00682 0.33611 D4 -2.43232 0.00036 -0.00259 0.01217 0.00960 -2.42273 D5 1.72533 0.00006 -0.00241 0.00881 0.00640 1.73173 D6 -0.34638 0.00011 -0.00299 0.01033 0.00736 -0.33902 D7 -0.01880 0.00018 0.00515 0.01826 0.02344 0.00464 D8 -3.11851 0.00064 0.01134 0.01546 0.02685 -3.09166 D9 3.09296 -0.00006 -0.00508 0.00329 -0.00180 3.09116 D10 -0.00675 0.00040 0.00110 0.00050 0.00160 -0.00514 D11 0.21998 -0.00029 0.00111 -0.00620 -0.00511 0.21487 D12 -2.94648 -0.00047 -0.00747 -0.01853 -0.02590 -2.97238 D13 -0.21048 -0.00018 -0.00307 0.00662 0.00354 -0.20693 D14 2.96551 0.00021 0.00199 0.00444 0.00646 2.97197 Item Value Threshold Converged? Maximum Force 0.003050 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.024710 0.001800 NO RMS Displacement 0.006718 0.001200 NO Predicted change in Energy=-3.754529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157820 -0.012847 -0.128670 2 6 0 0.976843 -0.616377 -0.113502 3 6 0 0.933275 0.688770 -0.363597 4 1 0 -1.923173 0.111406 0.641858 5 1 0 1.789284 -1.324959 -0.084078 6 1 0 1.694506 1.411294 -0.611724 7 1 0 -1.617434 -0.219868 -1.111402 8 8 0 -0.362314 1.168804 -0.216262 9 8 0 -0.286745 -1.087401 0.222973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.218392 0.000000 3 C 2.218138 1.329607 0.000000 4 H 1.093123 3.083882 3.082789 0.000000 5 H 3.226305 1.078431 2.205898 4.046290 0.000000 6 H 3.224482 2.207876 1.078462 4.043363 2.788274 7 H 1.104475 2.807721 2.809084 1.810287 3.725902 8 O 1.427165 2.234004 1.389493 2.071411 3.296316 9 O 1.427267 1.389869 2.233226 2.071352 2.112016 6 7 8 9 6 H 0.000000 7 H 3.725496 0.000000 8 O 2.108483 2.074852 0.000000 9 O 3.296294 2.074585 2.299804 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 -1.134741 0.001200 0.099914 2 6 0 0.981295 0.664073 0.034668 3 6 0 0.979725 -0.665529 0.031793 4 1 0 -1.959015 0.001614 -0.618063 5 1 0 1.776919 1.390744 0.078767 6 1 0 1.770478 -1.397522 0.076257 7 1 0 -1.514898 0.002711 1.136902 8 8 0 -0.315645 -1.149652 -0.103608 9 8 0 -0.313249 1.150150 -0.105406 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9607013 8.5639543 4.5515175 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 177.7356509588 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:\3rd Year\Computational_Transition_States\Exercise 2\13dioxole\13dioxole_proper_minimisation_b3lyp_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 0.000363 -0.000125 Ang= 0.05 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=7023057. 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) = -267.110470442 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 -0.000411475 -0.000194967 -0.000158872 2 6 0.000171739 -0.000391591 0.000481344 3 6 -0.000064836 0.001082674 -0.000564275 4 1 0.000128476 0.000002493 0.000104472 5 1 -0.000179267 -0.000171745 0.000103605 6 1 0.000149805 -0.000172933 0.000047741 7 1 0.000044459 0.000093528 0.000109657 8 8 0.000011672 0.000120578 0.000096098 9 8 0.000149426 -0.000368038 -0.000219769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082674 RMS 0.000307261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000811549 RMS 0.000191826 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 4 5 6 7 8 9 DE= -4.28D-05 DEPred=-3.75D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 2.4000D+00 1.5067D-01 Trust test= 1.14D+00 RLast= 5.02D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00972 0.01040 0.02107 0.03635 0.08834 Eigenvalues --- 0.10290 0.11322 0.12002 0.14620 0.16008 Eigenvalues --- 0.20671 0.23137 0.32961 0.33811 0.34147 Eigenvalues --- 0.36213 0.36316 0.40579 0.41957 0.47596 Eigenvalues --- 0.54836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.98992231D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19177 -0.15471 -0.03707 Iteration 1 RMS(Cart)= 0.00295384 RMS(Int)= 0.00001104 Iteration 2 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000783 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06570 -0.00002 0.00012 -0.00011 0.00002 2.06572 R2 2.08716 -0.00013 0.00002 -0.00045 -0.00043 2.08673 R3 2.69695 0.00033 0.00128 0.00040 0.00168 2.69863 R4 2.69714 0.00017 -0.00105 0.00068 -0.00037 2.69677 R5 2.51259 0.00081 0.00078 0.00068 0.00147 2.51406 R6 2.03794 -0.00002 -0.00003 -0.00009 -0.00012 2.03782 R7 2.62647 -0.00007 0.00068 -0.00043 0.00025 2.62672 R8 2.03800 -0.00002 0.00018 -0.00012 0.00006 2.03805 R9 2.62576 0.00011 -0.00087 0.00045 -0.00041 2.62535 A1 1.93600 0.00008 -0.00023 0.00084 0.00061 1.93660 A2 1.91709 -0.00002 -0.00083 -0.00032 -0.00114 1.91595 A3 1.91688 -0.00011 0.00110 -0.00147 -0.00036 1.91652 A4 1.90979 -0.00010 -0.00045 0.00001 -0.00044 1.90935 A5 1.90930 0.00008 0.00036 0.00043 0.00079 1.91009 A6 1.87370 0.00007 0.00005 0.00051 0.00055 1.87425 A7 2.31146 0.00023 0.00107 0.00113 0.00217 2.31363 A8 1.92667 0.00010 -0.00075 0.00135 0.00059 1.92726 A9 2.04387 -0.00032 -0.00037 -0.00219 -0.00259 2.04129 A10 2.31554 -0.00013 -0.00066 -0.00107 -0.00174 2.31380 A11 1.92808 -0.00022 0.00057 -0.00093 -0.00037 1.92771 A12 2.03878 0.00034 0.00013 0.00182 0.00194 2.04072 A13 1.81337 0.00006 0.00016 0.00057 0.00072 1.81408 A14 1.81323 0.00001 0.00086 0.00010 0.00095 1.81418 D1 2.41968 -0.00007 -0.00120 -0.00407 -0.00527 2.41441 D2 -1.73432 -0.00005 -0.00231 -0.00323 -0.00554 -1.73986 D3 0.33611 0.00003 -0.00209 -0.00242 -0.00452 0.33159 D4 -2.42273 0.00014 0.00240 0.00601 0.00841 -2.41431 D5 1.73173 0.00006 0.00175 0.00564 0.00738 1.73911 D6 -0.33902 0.00009 0.00206 0.00510 0.00716 -0.33186 D7 0.00464 -0.00008 0.00338 -0.00723 -0.00385 0.00079 D8 -3.09166 0.00008 0.00270 -0.00207 0.00062 -3.09104 D9 3.09116 0.00004 0.00075 -0.00063 0.00012 3.09128 D10 -0.00514 0.00019 0.00007 0.00453 0.00459 -0.00055 D11 0.21487 -0.00018 -0.00122 -0.00588 -0.00710 0.20777 D12 -2.97238 -0.00007 -0.00335 -0.00031 -0.00367 -2.97605 D13 -0.20693 -0.00011 0.00134 -0.00118 0.00016 -0.20677 D14 2.97197 0.00003 0.00081 0.00314 0.00395 2.97592 Item Value Threshold Converged? Maximum Force 0.000812 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.008651 0.001800 NO RMS Displacement 0.002954 0.001200 NO Predicted change in Energy=-5.026520D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158293 -0.013700 -0.129522 2 6 0 0.977606 -0.615639 -0.112510 3 6 0 0.933333 0.689835 -0.364902 4 1 0 -1.920175 0.110855 0.644401 5 1 0 1.788982 -1.325232 -0.080468 6 1 0 1.696042 1.411790 -0.610258 7 1 0 -1.621697 -0.218989 -1.110582 8 8 0 -0.362593 1.168753 -0.218960 9 8 0 -0.286781 -1.088851 0.218395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.219163 0.000000 3 C 2.219294 1.330385 0.000000 4 H 1.093131 3.081856 3.081626 0.000000 5 H 3.226291 1.078370 2.207608 4.042972 0.000000 6 H 3.226509 2.207798 1.078492 4.042725 2.789374 7 H 1.104248 2.812446 2.812504 1.810483 3.730635 8 O 1.428052 2.234170 1.389276 2.071377 3.296728 9 O 1.427070 1.390001 2.234422 2.070930 2.110448 6 7 8 9 6 H 0.000000 7 H 3.730571 0.000000 8 O 2.109540 2.075129 0.000000 9 O 3.297190 2.074811 2.300827 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 -1.135377 -0.002727 0.098148 2 6 0 0.979056 0.667802 0.032992 3 6 0 0.982540 -0.662578 0.032644 4 1 0 -1.955631 -0.005438 -0.624424 5 1 0 1.770290 1.399251 0.075565 6 1 0 1.777526 -1.390113 0.075461 7 1 0 -1.520611 -0.004102 1.133019 8 8 0 -0.310883 -1.151320 -0.102543 9 8 0 -0.317727 1.149497 -0.102748 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9582619 8.5589119 4.5479479 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 177.6952079381 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:\3rd Year\Computational_Transition_States\Exercise 2\13dioxole\13dioxole_proper_minimisation_b3lyp_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000038 0.000257 -0.001952 Ang= -0.23 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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) = -267.110476363 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 -0.000223165 0.000262838 -0.000083888 2 6 -0.000104211 0.000110906 0.000075854 3 6 0.000104528 -0.000120512 0.000022864 4 1 0.000006477 -0.000000221 0.000039758 5 1 -0.000002597 -0.000029602 0.000011041 6 1 0.000001574 -0.000067536 0.000031448 7 1 0.000002324 0.000016892 0.000077356 8 8 -0.000159477 -0.000065037 -0.000072872 9 8 0.000374548 -0.000107728 -0.000101561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374548 RMS 0.000120561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256118 RMS 0.000074412 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 4 5 6 7 8 9 10 DE= -5.92D-06 DEPred=-5.03D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 2.4000D+00 5.9982D-02 Trust test= 1.18D+00 RLast= 2.00D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00743 0.00986 0.02106 0.03554 0.08846 Eigenvalues --- 0.10276 0.11344 0.12562 0.14974 0.15973 Eigenvalues --- 0.20184 0.23170 0.33450 0.33824 0.34831 Eigenvalues --- 0.36212 0.36329 0.41035 0.41765 0.47578 Eigenvalues --- 0.62096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-4.44733034D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22398 -0.22048 -0.00171 -0.00180 Iteration 1 RMS(Cart)= 0.00199505 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06572 0.00002 0.00001 0.00011 0.00012 2.06584 R2 2.08673 -0.00007 -0.00010 -0.00021 -0.00031 2.08642 R3 2.69863 -0.00010 0.00041 -0.00006 0.00035 2.69897 R4 2.69677 0.00026 -0.00011 0.00057 0.00046 2.69723 R5 2.51406 -0.00013 0.00035 -0.00042 -0.00007 2.51399 R6 2.03782 0.00002 -0.00003 0.00006 0.00003 2.03785 R7 2.62672 -0.00018 0.00007 -0.00036 -0.00029 2.62643 R8 2.03805 -0.00005 0.00002 -0.00012 -0.00011 2.03795 R9 2.62535 0.00016 -0.00012 0.00020 0.00008 2.62543 A1 1.93660 0.00000 0.00013 -0.00007 0.00006 1.93666 A2 1.91595 0.00004 -0.00027 0.00000 -0.00027 1.91568 A3 1.91652 0.00003 -0.00006 0.00024 0.00018 1.91670 A4 1.90935 0.00002 -0.00011 0.00004 -0.00007 1.90928 A5 1.91009 0.00001 0.00019 -0.00017 0.00002 1.91011 A6 1.87425 -0.00011 0.00013 -0.00004 0.00008 1.87433 A7 2.31363 0.00002 0.00051 0.00023 0.00074 2.31437 A8 1.92726 0.00001 0.00011 -0.00006 0.00005 1.92730 A9 2.04129 -0.00003 -0.00059 -0.00015 -0.00073 2.04055 A10 2.31380 -0.00007 -0.00040 -0.00048 -0.00088 2.31292 A11 1.92771 0.00003 -0.00007 0.00040 0.00033 1.92804 A12 2.04072 0.00003 0.00043 0.00008 0.00052 2.04124 A13 1.81408 0.00001 0.00016 0.00039 0.00055 1.81463 A14 1.81418 0.00008 0.00023 0.00073 0.00095 1.81513 D1 2.41441 -0.00007 -0.00122 -0.00324 -0.00446 2.40995 D2 -1.73986 -0.00003 -0.00131 -0.00330 -0.00460 -1.74446 D3 0.33159 -0.00007 -0.00107 -0.00350 -0.00457 0.32702 D4 -2.41431 0.00004 0.00194 0.00333 0.00527 -2.40904 D5 1.73911 0.00002 0.00170 0.00337 0.00507 1.74418 D6 -0.33186 0.00004 0.00166 0.00344 0.00510 -0.32677 D7 0.00079 -0.00001 -0.00083 -0.00045 -0.00128 -0.00049 D8 -3.09104 0.00000 0.00011 -0.00045 -0.00034 -3.09138 D9 3.09128 0.00000 0.00007 0.00006 0.00014 3.09142 D10 -0.00055 0.00001 0.00102 0.00006 0.00108 0.00053 D11 0.20777 -0.00003 -0.00162 -0.00216 -0.00378 0.20399 D12 -2.97605 -0.00003 -0.00083 -0.00173 -0.00256 -2.97861 D13 -0.20677 0.00000 0.00008 0.00204 0.00212 -0.20465 D14 2.97592 0.00001 0.00089 0.00205 0.00294 2.97886 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.006002 0.001800 NO RMS Displacement 0.001995 0.001200 NO Predicted change in Energy=-9.825622D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158767 -0.013873 -0.130047 2 6 0 0.978194 -0.615336 -0.112179 3 6 0 0.933482 0.689987 -0.365075 4 1 0 -1.918480 0.111117 0.646024 5 1 0 1.789446 -1.325027 -0.078621 6 1 0 1.696842 1.411789 -0.608608 7 1 0 -1.624873 -0.218814 -1.109714 8 8 0 -0.362901 1.168530 -0.221568 9 8 0 -0.286518 -1.089553 0.215382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.220063 0.000000 3 C 2.219946 1.330347 0.000000 4 H 1.093194 3.081124 3.080762 0.000000 5 H 3.227031 1.078386 2.207943 4.041823 0.000000 6 H 3.227388 2.207290 1.078436 4.041831 2.789197 7 H 1.104085 2.815717 2.815242 1.810435 3.734225 8 O 1.428235 2.234431 1.389319 2.071391 3.297098 9 O 1.427314 1.389847 2.234299 2.071319 2.109861 6 7 8 9 6 H 0.000000 7 H 3.734135 0.000000 8 O 2.109861 2.075114 0.000000 9 O 3.296875 2.074912 2.301238 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 -1.136008 -0.000576 0.096674 2 6 0 0.980666 0.665923 0.032286 3 6 0 0.981386 -0.664424 0.032564 4 1 0 -1.953651 -0.001814 -0.628950 5 1 0 1.772912 1.396348 0.074044 6 1 0 1.775539 -1.392848 0.074297 7 1 0 -1.524930 -0.001383 1.129990 8 8 0 -0.313052 -1.150984 -0.101216 9 8 0 -0.315215 1.150254 -0.101099 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9555969 8.5590811 4.5460693 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 177.6800784683 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:\3rd Year\Computational_Transition_States\Exercise 2\13dioxole\13dioxole_proper_minimisation_b3lyp_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000189 0.000951 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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) = -267.110477757 A.U. after 9 cycles NFock= 9 Conv=0.22D-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 -0.000019199 0.000285929 -0.000099799 2 6 -0.000235679 0.000102371 0.000003046 3 6 0.000174888 -0.000158574 0.000100585 4 1 -0.000003148 -0.000033979 0.000031406 5 1 0.000028145 0.000031816 -0.000012355 6 1 -0.000031579 0.000018303 0.000003705 7 1 -0.000044302 -0.000012804 0.000043223 8 8 -0.000079544 -0.000128067 -0.000073967 9 8 0.000210417 -0.000104995 0.000004156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285929 RMS 0.000108343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149075 RMS 0.000053838 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 4 5 6 7 8 9 10 11 DE= -1.39D-06 DEPred=-9.83D-07 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 2.4000D+00 4.0528D-02 Trust test= 1.42D+00 RLast= 1.35D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00387 0.01018 0.02124 0.03700 0.08965 Eigenvalues --- 0.10658 0.11259 0.12051 0.15816 0.17994 Eigenvalues --- 0.19864 0.23184 0.32981 0.33750 0.34543 Eigenvalues --- 0.36264 0.36378 0.39839 0.42000 0.47681 Eigenvalues --- 0.59818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.70717387D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.84635 -0.84701 -0.03952 0.03338 0.00680 Iteration 1 RMS(Cart)= 0.00267689 RMS(Int)= 0.00000591 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06584 0.00002 0.00007 0.00010 0.00018 2.06601 R2 2.08642 -0.00002 -0.00026 -0.00002 -0.00028 2.08614 R3 2.69897 -0.00012 0.00003 0.00001 0.00004 2.69901 R4 2.69723 0.00015 0.00060 0.00023 0.00083 2.69806 R5 2.51399 -0.00015 -0.00022 -0.00002 -0.00024 2.51375 R6 2.03785 0.00000 0.00003 -0.00002 0.00001 2.03786 R7 2.62643 -0.00011 -0.00038 -0.00014 -0.00053 2.62590 R8 2.03795 -0.00001 -0.00013 0.00007 -0.00006 2.03789 R9 2.62543 0.00004 0.00024 -0.00015 0.00010 2.62553 A1 1.93666 -0.00002 0.00009 -0.00037 -0.00028 1.93637 A2 1.91568 0.00004 -0.00006 -0.00004 -0.00010 1.91558 A3 1.91670 -0.00002 -0.00007 -0.00050 -0.00057 1.91614 A4 1.90928 0.00005 0.00003 0.00052 0.00056 1.90984 A5 1.91011 0.00001 -0.00006 0.00021 0.00015 1.91026 A6 1.87433 -0.00005 0.00006 0.00021 0.00026 1.87459 A7 2.31437 -0.00008 0.00041 -0.00041 0.00000 2.31437 A8 1.92730 0.00007 0.00019 0.00038 0.00058 1.92788 A9 2.04055 0.00001 -0.00054 -0.00001 -0.00055 2.04001 A10 2.31292 0.00005 -0.00061 0.00041 -0.00020 2.31272 A11 1.92804 -0.00002 0.00016 -0.00012 0.00004 1.92807 A12 2.04124 -0.00003 0.00041 -0.00021 0.00021 2.04144 A13 1.81463 0.00003 0.00043 0.00052 0.00094 1.81557 A14 1.81513 -0.00002 0.00063 0.00008 0.00070 1.81583 D1 2.40995 -0.00006 -0.00353 -0.00333 -0.00686 2.40309 D2 -1.74446 -0.00003 -0.00343 -0.00349 -0.00692 -1.75138 D3 0.32702 -0.00003 -0.00345 -0.00283 -0.00628 0.32074 D4 -2.40904 0.00001 0.00397 0.00266 0.00663 -2.40242 D5 1.74418 0.00004 0.00393 0.00331 0.00724 1.75142 D6 -0.32677 0.00002 0.00389 0.00245 0.00634 -0.32042 D7 -0.00049 0.00001 -0.00182 0.00227 0.00046 -0.00003 D8 -3.09138 -0.00002 -0.00092 0.00019 -0.00073 -3.09210 D9 3.09142 -0.00001 -0.00001 0.00126 0.00125 3.09267 D10 0.00053 -0.00003 0.00089 -0.00082 0.00007 0.00060 D11 0.20399 0.00001 -0.00295 -0.00102 -0.00397 0.20002 D12 -2.97861 -0.00001 -0.00142 -0.00187 -0.00330 -2.98191 D13 -0.20465 0.00002 0.00153 0.00225 0.00378 -0.20087 D14 2.97886 0.00000 0.00230 0.00051 0.00281 2.98168 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.008598 0.001800 NO RMS Displacement 0.002676 0.001200 NO Predicted change in Energy=-7.802535D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159221 -0.013918 -0.130999 2 6 0 0.978585 -0.615057 -0.111803 3 6 0 0.934036 0.690149 -0.364659 4 1 0 -1.915928 0.111350 0.648088 5 1 0 1.790006 -1.324470 -0.076328 6 1 0 1.697814 1.412001 -0.606592 7 1 0 -1.629423 -0.218745 -1.108563 8 8 0 -0.363061 1.168102 -0.225195 9 8 0 -0.286384 -1.090591 0.211645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.220800 0.000000 3 C 2.220818 1.330220 0.000000 4 H 1.093286 3.079499 3.079442 0.000000 5 H 3.227766 1.078392 2.207829 4.039840 0.000000 6 H 3.228325 2.207050 1.078406 4.040428 2.788898 7 H 1.103937 2.819983 2.819717 1.810214 3.739068 8 O 1.428256 2.234397 1.389370 2.071412 3.297086 9 O 1.427752 1.389567 2.234409 2.071367 2.109270 6 7 8 9 6 H 0.000000 7 H 3.739227 0.000000 8 O 2.110013 2.075418 0.000000 9 O 3.296895 2.075288 2.301826 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 -1.136675 -0.000428 0.094803 2 6 0 0.980970 0.665565 0.031682 3 6 0 0.981553 -0.664655 0.031989 4 1 0 -1.950625 -0.001113 -0.635102 5 1 0 1.773344 1.395913 0.072487 6 1 0 1.775782 -1.392984 0.073166 7 1 0 -1.531172 -0.000956 1.125845 8 8 0 -0.313219 -1.151147 -0.099312 9 8 0 -0.314584 1.150678 -0.099092 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9532433 8.5591843 4.5439013 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 177.6652659010 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:\3rd Year\Computational_Transition_States\Exercise 2\13dioxole\13dioxole_proper_minimisation_b3lyp_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000272 0.000128 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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) = -267.110478812 A.U. after 9 cycles NFock= 9 Conv=0.27D-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 0.000069864 0.000177607 0.000019455 2 6 -0.000127479 -0.000010955 -0.000008291 3 6 0.000111722 -0.000151453 0.000067582 4 1 -0.000034215 -0.000017231 0.000002183 5 1 0.000049149 0.000052215 -0.000025266 6 1 -0.000049673 0.000056551 0.000007174 7 1 -0.000028973 -0.000012818 -0.000001774 8 8 -0.000040298 -0.000107434 -0.000060789 9 8 0.000049904 0.000013518 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177607 RMS 0.000068514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120143 RMS 0.000039175 Search for a local minimum. Step number 12 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 4 5 6 7 8 9 10 11 12 DE= -1.05D-06 DEPred=-7.80D-07 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 2.4000D+00 5.4176D-02 Trust test= 1.35D+00 RLast= 1.81D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00300 0.01026 0.02130 0.03669 0.08706 Eigenvalues --- 0.10212 0.10779 0.11922 0.15574 0.16727 Eigenvalues --- 0.21070 0.23154 0.33328 0.33778 0.34815 Eigenvalues --- 0.36269 0.36487 0.40246 0.43172 0.48021 Eigenvalues --- 0.55686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.33500984D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49097 -0.45835 -0.19098 0.16031 -0.00194 Iteration 1 RMS(Cart)= 0.00126019 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00002 0.00009 0.00006 0.00015 2.06616 R2 2.08614 0.00002 -0.00008 0.00003 -0.00005 2.08609 R3 2.69901 -0.00012 -0.00022 -0.00015 -0.00037 2.69864 R4 2.69806 0.00004 0.00047 0.00002 0.00050 2.69856 R5 2.51375 -0.00009 -0.00035 0.00016 -0.00019 2.51356 R6 2.03786 0.00000 0.00002 -0.00001 0.00002 2.03788 R7 2.62590 -0.00003 -0.00030 0.00003 -0.00027 2.62563 R8 2.03789 0.00000 -0.00004 0.00001 -0.00003 2.03787 R9 2.62553 0.00000 0.00011 -0.00002 0.00009 2.62561 A1 1.93637 -0.00003 -0.00023 -0.00015 -0.00038 1.93599 A2 1.91558 0.00003 0.00012 0.00022 0.00034 1.91592 A3 1.91614 0.00001 -0.00021 0.00004 -0.00017 1.91597 A4 1.90984 0.00002 0.00034 -0.00016 0.00018 1.91001 A5 1.91026 -0.00001 -0.00005 0.00004 0.00000 1.91026 A6 1.87459 -0.00003 0.00004 0.00001 0.00005 1.87464 A7 2.31437 -0.00007 -0.00031 -0.00028 -0.00059 2.31379 A8 1.92788 0.00000 0.00018 -0.00002 0.00017 1.92805 A9 2.04001 0.00008 0.00011 0.00031 0.00042 2.04043 A10 2.31272 0.00008 0.00014 0.00037 0.00052 2.31324 A11 1.92807 0.00000 0.00009 -0.00008 0.00001 1.92808 A12 2.04144 -0.00008 -0.00019 -0.00032 -0.00051 2.04094 A13 1.81557 0.00003 0.00037 0.00024 0.00060 1.81617 A14 1.81583 0.00000 0.00023 0.00014 0.00037 1.81621 D1 2.40309 -0.00001 -0.00269 -0.00050 -0.00319 2.39990 D2 -1.75138 -0.00001 -0.00268 -0.00065 -0.00333 -1.75471 D3 0.32074 -0.00003 -0.00253 -0.00068 -0.00321 0.31753 D4 -2.40242 -0.00002 0.00211 0.00046 0.00258 -2.39984 D5 1.75142 0.00001 0.00256 0.00060 0.00316 1.75458 D6 -0.32042 0.00001 0.00216 0.00076 0.00292 -0.31750 D7 -0.00003 0.00000 0.00084 -0.00118 -0.00034 -0.00037 D8 -3.09210 -0.00002 -0.00041 -0.00030 -0.00071 -3.09282 D9 3.09267 -0.00001 0.00060 -0.00077 -0.00017 3.09250 D10 0.00060 -0.00003 -0.00065 0.00011 -0.00054 0.00006 D11 0.20002 0.00001 -0.00096 -0.00054 -0.00150 0.19853 D12 -2.98191 -0.00001 -0.00117 -0.00022 -0.00138 -2.98329 D13 -0.20087 0.00002 0.00191 0.00035 0.00226 -0.19861 D14 2.98168 0.00000 0.00086 0.00105 0.00192 2.98360 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.004016 0.001800 NO RMS Displacement 0.001260 0.001200 NO Predicted change in Energy=-2.323446D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159432 -0.013790 -0.131350 2 6 0 0.978740 -0.615172 -0.111696 3 6 0 0.934416 0.689958 -0.364467 4 1 0 -1.914961 0.111688 0.648954 5 1 0 1.790561 -1.324107 -0.075584 6 1 0 1.698060 1.412296 -0.605309 7 1 0 -1.631548 -0.218770 -1.107931 8 8 0 -0.363041 1.167702 -0.227202 9 8 0 -0.286370 -1.090984 0.210178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221221 0.000000 3 C 2.221216 1.330121 0.000000 4 H 1.093364 3.079029 3.079021 0.000000 5 H 3.228389 1.078400 2.207464 4.039475 0.000000 6 H 3.228563 2.207193 1.078392 4.039639 2.788740 7 H 1.103913 2.821919 2.821825 1.810020 3.741436 8 O 1.428058 2.234358 1.389415 2.071539 3.296984 9 O 1.428014 1.389425 2.234343 2.071534 2.109418 6 7 8 9 6 H 0.000000 7 H 3.741564 0.000000 8 O 2.109722 2.075356 0.000000 9 O 3.296876 2.075494 2.301921 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 -1.137003 0.000157 0.093851 2 6 0 0.981492 0.664927 0.031554 3 6 0 0.981306 -0.665194 0.031596 4 1 0 -1.949472 0.000237 -0.637818 5 1 0 1.774741 1.394348 0.072147 6 1 0 1.774761 -1.394392 0.071960 7 1 0 -1.534055 0.000055 1.123887 8 8 0 -0.313942 -1.150935 -0.098262 9 8 0 -0.313651 1.150986 -0.098261 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9517392 8.5603553 4.5430634 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 177.6616546612 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:\3rd Year\Computational_Transition_States\Exercise 2\13dioxole\13dioxole_proper_minimisation_b3lyp_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000121 0.000340 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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) = -267.110479124 A.U. after 8 cycles NFock= 8 Conv=0.81D-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 0.000082861 0.000024614 0.000005284 2 6 -0.000037079 -0.000014548 0.000002574 3 6 0.000017773 -0.000038121 0.000020568 4 1 -0.000008104 -0.000002104 0.000001804 5 1 0.000011786 0.000017280 -0.000003163 6 1 -0.000022013 0.000026826 -0.000009129 7 1 -0.000016937 -0.000018646 -0.000006410 8 8 0.000004948 -0.000011203 0.000000843 9 8 -0.000033234 0.000015900 -0.000012372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082861 RMS 0.000023906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035666 RMS 0.000014608 Search for a local minimum. Step number 13 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 4 5 6 7 8 9 10 11 12 13 DE= -3.11D-07 DEPred=-2.32D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 8.55D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00276 0.01056 0.02144 0.03637 0.08614 Eigenvalues --- 0.09449 0.10904 0.11926 0.14298 0.16002 Eigenvalues --- 0.21348 0.23446 0.33664 0.33780 0.34495 Eigenvalues --- 0.36269 0.36375 0.41166 0.43041 0.47713 Eigenvalues --- 0.58808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.74528404D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08557 0.02940 -0.26505 0.14157 0.00850 Iteration 1 RMS(Cart)= 0.00018377 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06616 0.00001 0.00001 0.00002 0.00003 2.06619 R2 2.08609 0.00002 0.00001 0.00003 0.00004 2.08613 R3 2.69864 -0.00003 -0.00009 -0.00003 -0.00013 2.69851 R4 2.69856 -0.00003 0.00007 -0.00007 0.00000 2.69856 R5 2.51356 -0.00001 -0.00005 0.00000 -0.00004 2.51352 R6 2.03788 0.00000 0.00000 0.00000 0.00000 2.03788 R7 2.62563 0.00000 -0.00004 -0.00002 -0.00006 2.62558 R8 2.03787 0.00000 0.00001 0.00000 0.00001 2.03787 R9 2.62561 -0.00002 0.00001 -0.00003 -0.00002 2.62560 A1 1.93599 -0.00001 -0.00008 -0.00005 -0.00013 1.93586 A2 1.91592 0.00000 0.00007 -0.00006 0.00000 1.91593 A3 1.91597 -0.00001 -0.00010 0.00004 -0.00007 1.91590 A4 1.91001 0.00001 0.00009 0.00009 0.00018 1.91019 A5 1.91026 -0.00001 0.00001 -0.00007 -0.00006 1.91020 A6 1.87464 0.00002 0.00002 0.00007 0.00009 1.87473 A7 2.31379 -0.00002 -0.00018 0.00000 -0.00018 2.31361 A8 1.92805 0.00000 0.00007 -0.00004 0.00003 1.92807 A9 2.04043 0.00002 0.00011 0.00005 0.00015 2.04058 A10 2.31324 0.00004 0.00017 0.00009 0.00026 2.31349 A11 1.92808 0.00000 -0.00004 0.00006 0.00002 1.92809 A12 2.04094 -0.00004 -0.00011 -0.00014 -0.00026 2.04068 A13 1.81617 -0.00001 0.00007 -0.00004 0.00003 1.81620 A14 1.81621 -0.00001 -0.00004 0.00003 0.00000 1.81620 D1 2.39990 0.00000 -0.00035 -0.00011 -0.00045 2.39944 D2 -1.75471 0.00000 -0.00034 -0.00016 -0.00050 -1.75521 D3 0.31753 0.00000 -0.00027 -0.00015 -0.00043 0.31710 D4 -2.39984 -0.00001 0.00012 0.00023 0.00035 -2.39949 D5 1.75458 0.00002 0.00028 0.00032 0.00060 1.75518 D6 -0.31750 0.00000 0.00015 0.00021 0.00037 -0.31713 D7 -0.00037 0.00000 0.00025 0.00020 0.00045 0.00007 D8 -3.09282 0.00000 -0.00010 0.00008 -0.00002 -3.09283 D9 3.09250 0.00000 0.00011 0.00025 0.00035 3.09286 D10 0.00006 0.00000 -0.00024 0.00013 -0.00011 -0.00005 D11 0.19853 0.00000 0.00004 -0.00022 -0.00018 0.19835 D12 -2.98329 0.00000 -0.00008 -0.00018 -0.00026 -2.98355 D13 -0.19861 0.00000 0.00031 0.00002 0.00033 -0.19828 D14 2.98360 0.00000 0.00001 -0.00008 -0.00007 2.98353 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000559 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-2.409447D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1039 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4281 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9243 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7742 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7769 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.4358 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.4499 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4089 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5703 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.469 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9081 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5387 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4707 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.937 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0588 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.0609 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 137.504 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -100.5376 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 18.1931 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -137.5006 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 100.5302 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -18.1915 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0214 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -177.2054 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) 177.1873 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0034 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) 11.3748 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) -170.9301 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) -11.3796 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) 170.9476 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159432 -0.013790 -0.131350 2 6 0 0.978740 -0.615172 -0.111696 3 6 0 0.934416 0.689958 -0.364467 4 1 0 -1.914961 0.111688 0.648954 5 1 0 1.790561 -1.324107 -0.075584 6 1 0 1.698060 1.412296 -0.605309 7 1 0 -1.631548 -0.218770 -1.107931 8 8 0 -0.363041 1.167702 -0.227202 9 8 0 -0.286370 -1.090984 0.210178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221221 0.000000 3 C 2.221216 1.330121 0.000000 4 H 1.093364 3.079029 3.079021 0.000000 5 H 3.228389 1.078400 2.207464 4.039475 0.000000 6 H 3.228563 2.207193 1.078392 4.039639 2.788740 7 H 1.103913 2.821919 2.821825 1.810020 3.741436 8 O 1.428058 2.234358 1.389415 2.071539 3.296984 9 O 1.428014 1.389425 2.234343 2.071534 2.109418 6 7 8 9 6 H 0.000000 7 H 3.741564 0.000000 8 O 2.109722 2.075356 0.000000 9 O 3.296876 2.075494 2.301921 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 -1.137003 0.000157 0.093851 2 6 0 0.981492 0.664927 0.031554 3 6 0 0.981306 -0.665194 0.031596 4 1 0 -1.949472 0.000237 -0.637818 5 1 0 1.774741 1.394348 0.072147 6 1 0 1.774761 -1.394392 0.071960 7 1 0 -1.534055 0.000055 1.123887 8 8 0 -0.313942 -1.150935 -0.098262 9 8 0 -0.313651 1.150986 -0.098261 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9517392 8.5603553 4.5430634 ********************************************************************** 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 -10.29284 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10930 -1.01364 -0.76947 -0.65008 -0.61310 Alpha occ. eigenvalues -- -0.53937 -0.50518 -0.45206 -0.44142 -0.38871 Alpha occ. eigenvalues -- -0.36714 -0.35247 -0.33768 -0.19594 Alpha virt. eigenvalues -- 0.03795 0.11560 0.11924 0.13058 0.14112 Alpha virt. eigenvalues -- 0.16652 0.16679 0.19469 0.32416 0.39147 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53321 0.54518 0.58043 Alpha virt. eigenvalues -- 0.60433 0.62295 0.66865 0.72947 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83259 0.86842 0.89892 0.96007 Alpha virt. eigenvalues -- 1.00702 1.03436 1.05747 1.05967 1.15368 Alpha virt. eigenvalues -- 1.21343 1.28705 1.39390 1.44125 1.45441 Alpha virt. eigenvalues -- 1.51826 1.57130 1.68538 1.71644 1.86113 Alpha virt. eigenvalues -- 1.91130 1.93717 1.97932 1.99318 2.06412 Alpha virt. eigenvalues -- 2.14237 2.18733 2.24269 2.26750 2.37796 Alpha virt. eigenvalues -- 2.42042 2.52259 2.55132 2.68957 2.71571 Alpha virt. eigenvalues -- 2.72853 2.86862 2.90453 3.10261 3.91128 Alpha virt. eigenvalues -- 4.02925 4.14596 4.29395 4.33729 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29284 -10.23517 -10.23427 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 -0.00038 0.00018 0.00000 0.00000 -0.00001 5 2PZ -0.00004 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00123 -0.00252 -0.01356 0.00268 0.00001 7 3PX -0.00033 -0.00068 -0.00059 0.00191 0.00001 8 3PY 0.00107 -0.00052 0.00000 0.00000 -0.00029 9 3PZ 0.00016 0.00032 -0.00044 0.00030 0.00000 10 4XX 0.00007 0.00015 -0.00871 0.00026 0.00000 11 4YY 0.00016 0.00034 -0.00873 0.00005 0.00000 12 4ZZ 0.00002 0.00004 -0.00882 -0.00011 0.00000 13 4XY -0.00017 0.00008 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 C 1S -0.00001 0.00000 -0.00010 0.69988 0.70407 17 2S -0.00005 0.00028 -0.00034 0.03417 0.03506 18 2PX 0.00018 -0.00031 -0.00006 -0.00077 -0.00077 19 2PY -0.00001 0.00015 0.00015 0.00042 -0.00010 20 2PZ 0.00001 -0.00004 0.00000 -0.00003 -0.00006 21 3S 0.00107 -0.00182 0.00055 -0.00465 -0.01148 22 3PX -0.00127 0.00109 -0.00114 0.00019 -0.00014 23 3PY -0.00008 -0.00052 -0.00080 -0.00012 0.00280 24 3PZ -0.00009 0.00015 0.00001 -0.00005 0.00001 25 4XX -0.00008 0.00009 0.00018 -0.00650 -0.00619 26 4YY -0.00014 0.00004 -0.00001 -0.00657 -0.00630 27 4ZZ -0.00004 0.00000 -0.00012 -0.00694 -0.00682 28 4XY -0.00001 -0.00011 0.00002 -0.00002 0.00004 29 4XZ -0.00001 0.00000 -0.00001 0.00005 0.00006 30 4YZ 0.00000 -0.00002 -0.00001 0.00001 -0.00001 31 3 C 1S 0.00000 -0.00001 -0.00010 0.70374 -0.70022 32 2S 0.00025 0.00013 -0.00034 0.03436 -0.03487 33 2PX -0.00035 -0.00005 -0.00006 -0.00078 0.00077 34 2PY -0.00013 -0.00009 -0.00015 -0.00042 -0.00010 35 2PZ -0.00004 -0.00002 0.00000 -0.00003 0.00006 36 3S -0.00209 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-0.29716 45 4YZ 0.18091 0.51320 0.12620 -0.40432 -0.05152 46 4 H 1S 0.00002 -0.00012 0.07598 0.00021 -0.39206 47 2S 0.00001 -0.00013 0.13476 -0.00014 0.24325 48 5 H 1S 0.14928 0.08838 0.04819 0.02214 0.04800 49 2S -0.23110 0.34725 -0.12101 0.11336 -0.11341 50 6 H 1S -0.14983 -0.08857 0.04785 -0.02193 0.04791 51 2S 0.23127 -0.34672 -0.12195 -0.11327 -0.11370 52 7 H 1S 0.00005 0.00002 0.16161 -0.00003 0.28712 53 2S 0.00006 0.00028 -0.17844 0.00009 -0.22972 54 8 O 1S 0.01712 -0.02015 0.00553 -0.00138 -0.01795 55 2S -0.31837 -0.10249 -0.18770 0.00321 -0.14310 56 2PX -0.21089 0.07284 0.03866 0.01689 -0.00801 57 2PY -0.17031 0.02826 -0.07077 0.00928 0.00268 58 2PZ -0.04217 -0.00925 -0.02050 -0.08578 0.06881 59 3S 0.00574 0.83174 0.26935 0.12275 0.59585 60 3PX 0.12187 0.15967 0.13584 0.09391 0.19203 61 3PY 0.17215 0.19200 0.07295 -0.02635 0.21080 62 3PZ 0.09314 0.11324 0.06884 0.35030 -0.27776 63 4XX 0.15153 -0.18341 0.06145 -0.10051 0.06208 64 4YY 0.01257 -0.04194 -0.03158 -0.10589 0.09681 65 4ZZ -0.22777 0.16233 -0.04343 0.20010 -0.25050 66 4XY 0.12284 0.06039 -0.15111 0.04163 0.05351 67 4XZ -0.07107 -0.29504 0.54245 0.15138 -0.10279 68 4YZ 0.16951 0.21124 -0.04658 0.44640 -0.48415 69 9 O 1S -0.01716 0.02013 0.00557 0.00143 -0.01795 70 2S 0.31814 0.10262 -0.18739 -0.00307 -0.14301 71 2PX 0.21089 -0.07289 0.03856 -0.01690 -0.00803 72 2PY -0.17033 0.02813 0.07078 0.00930 -0.00269 73 2PZ 0.04215 0.00921 -0.02052 0.08565 0.06891 74 3S -0.00472 -0.83138 0.26731 -0.12374 0.59538 75 3PX -0.12196 -0.16000 0.13553 -0.09407 0.19183 76 3PY 0.17170 0.19196 -0.07239 -0.02588 -0.21078 77 3PZ -0.09305 -0.11307 0.06869 -0.34985 -0.27829 78 4XX -0.15151 0.18327 0.06198 0.10049 0.06221 79 4YY -0.01259 0.04189 -0.03168 0.10569 0.09697 80 4ZZ 0.22755 -0.16222 -0.04372 -0.19964 -0.25076 81 4XY 0.12288 0.06008 0.15128 0.04178 -0.05342 82 4XZ 0.07124 0.29404 0.54310 -0.15096 -0.10299 83 4YZ 0.16940 0.21085 0.04672 0.44582 0.48479 71 72 73 74 75 V V V V V Eigenvalues -- 2.52259 2.55132 2.68957 2.71571 2.72853 1 1 C 1S -0.00002 0.07828 0.00002 0.00289 -0.00002 2 2S 0.00010 -0.41720 -0.00005 0.13878 -0.00005 3 2PX 0.00014 -0.58420 -0.00001 0.07506 0.00002 4 2PY -0.04044 -0.00005 0.69515 0.00002 -0.16238 5 2PZ -0.00003 0.12407 0.00002 0.00016 -0.00002 6 3S 0.00059 -2.24651 -0.00033 -0.19044 0.00063 7 3PX 0.00021 -0.77786 -0.00003 0.17073 -0.00004 8 3PY 0.06879 0.00008 0.68734 0.00019 0.10279 9 3PZ -0.00004 0.19990 0.00004 -0.09038 -0.00004 10 4XX 0.00007 -0.37940 0.00005 0.50846 -0.00041 11 4YY -0.00006 -0.10818 -0.00009 -0.63969 0.00061 12 4ZZ -0.00006 0.64476 0.00008 0.13823 -0.00022 13 4XY 0.03893 -0.00003 0.83719 0.00001 -0.02254 14 4XZ -0.00023 0.03571 0.00004 -0.12519 0.00009 15 4YZ -0.28232 -0.00009 -0.13472 0.00006 0.05763 16 2 C 1S 0.00309 0.03431 -0.01272 0.02319 0.09732 17 2S 0.02849 -0.30994 0.05218 -0.16209 -0.34157 18 2PX -0.01722 0.28965 -0.28064 0.31184 0.28498 19 2PY 0.04727 -0.11971 0.35913 -0.17548 0.47346 20 2PZ -0.03136 0.01825 -0.01027 0.05469 0.02976 21 3S -0.28964 -0.48434 0.91165 -0.49628 -3.92986 22 3PX 0.09968 0.39429 -0.85288 0.17059 1.19544 23 3PY 0.16680 0.05283 -0.11175 -0.18274 1.77710 24 3PZ 0.04115 0.04276 -0.01873 0.01551 0.09964 25 4XX 0.11019 -0.34800 0.48225 -0.09541 0.09452 26 4YY -0.06140 0.14209 -0.56522 -0.04895 -0.79691 27 4ZZ -0.06496 0.34980 -0.07083 0.17031 0.78942 28 4XY -0.01116 -0.05790 -0.14032 0.32886 -0.19369 29 4XZ -0.42953 -0.05428 0.02701 -0.07196 -0.07298 30 4YZ 0.58486 -0.01104 -0.08887 0.06636 0.00026 31 3 C 1S -0.00311 0.03431 0.01273 0.02306 -0.09733 32 2S -0.02837 -0.30985 -0.05227 -0.16155 0.34170 33 2PX 0.01712 0.28949 0.28054 0.31165 -0.28522 34 2PY 0.04723 0.11952 0.35902 0.17636 0.47342 35 2PZ 0.03134 0.01825 0.01023 0.05466 -0.02992 36 3S 0.28996 -0.48446 -0.91155 -0.49234 3.93050 37 3PX -0.09986 0.39415 0.85299 0.17047 -1.19521 38 3PY 0.16681 -0.05327 -0.11200 0.18418 1.77701 39 3PZ -0.04121 0.04271 0.01874 0.01548 -0.09972 40 4XX -0.11004 -0.34789 -0.48226 -0.09603 -0.09448 41 4YY 0.06139 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-0.22706 0.00230 0.22745 -0.53764 -0.39577 18 2PX 0.36384 -0.28173 -0.28567 -0.03228 -0.09518 19 2PY -0.08247 0.42199 0.23247 0.02005 -0.09209 20 2PZ 0.02557 -0.03461 -0.03669 -0.01797 -0.01301 21 3S -0.66524 0.18901 0.89115 -0.76983 2.88251 22 3PX 0.37506 -0.50381 -0.87332 0.35759 -2.01876 23 3PY -0.23605 0.15257 0.26677 -0.04173 -0.96223 24 3PZ 0.02835 -0.07130 -0.11522 0.05508 -0.14415 25 4XX -0.44623 0.51251 0.26731 0.37665 0.26861 26 4YY 0.19201 -0.60901 -0.21828 0.30307 0.30877 27 4ZZ 0.14674 -0.00880 -0.17825 0.38099 0.10362 28 4XY 0.13241 0.48808 -0.86601 -0.13457 0.05591 29 4XZ -0.03154 0.08114 0.08341 0.00040 0.01211 30 4YZ -0.00338 0.04043 -0.05769 -0.02415 0.00077 31 3 C 1S 0.01507 0.00773 0.03099 0.08054 -0.04606 32 2S -0.22720 -0.00258 -0.22746 -0.53768 0.39555 33 2PX 0.36378 0.28199 0.28573 -0.03231 0.09513 34 2PY 0.08205 0.42192 0.23248 -0.02001 -0.09215 35 2PZ 0.02558 0.03462 0.03669 -0.01797 0.01305 36 3S -0.66699 -0.18929 -0.89136 -0.77027 -2.88289 37 3PX 0.37553 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0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04052 0.44883 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 0.53913 72 2PY 0.00000 0.66471 73 2PZ 0.00000 0.00000 0.82410 74 3S 0.00000 0.00000 0.00000 0.73076 75 3PX 0.14001 0.00000 0.00000 0.00000 0.14727 76 3PY 0.00000 0.21209 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29537 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00145 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 0.27083 77 3PZ 0.00000 0.42626 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00003 -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 0.67255 4 2PY 0.53048 5 2PZ 0.78002 6 3S 0.45827 7 3PX 0.18293 8 3PY 0.09876 9 3PZ 0.29801 10 4XX 0.00608 11 4YY 0.00369 12 4ZZ 0.00871 13 4XY 0.02468 14 4XZ 0.02007 15 4YZ 0.01138 16 2 C 1S 1.99165 17 2S 0.70770 18 2PX 0.62551 19 2PY 0.77079 20 2PZ 0.64300 21 3S 0.44913 22 3PX 0.11667 23 3PY 0.16225 24 3PZ 0.43844 25 4XX 0.01376 26 4YY 0.00874 27 4ZZ -0.02627 28 4XY 0.02046 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70768 33 2PX 0.62555 34 2PY 0.77079 35 2PZ 0.64300 36 3S 0.44913 37 3PX 0.11660 38 3PY 0.16234 39 3PZ 0.43844 40 4XX 0.01377 41 4YY 0.00873 42 4ZZ -0.02627 43 4XY 0.02045 44 4XZ 0.00897 45 4YZ 0.00898 46 4 H 1S 0.53975 47 2S 0.30147 48 5 H 1S 0.52714 49 2S 0.30801 50 6 H 1S 0.52714 51 2S 0.30800 52 7 H 1S 0.53982 53 2S 0.32555 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81761 57 2PY 0.96235 58 2PZ 1.13057 59 3S 1.00050 60 3PX 0.40392 61 3PY 0.56003 62 3PZ 0.68730 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01418 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81761 72 2PY 0.96239 73 2PZ 1.13055 74 3S 1.00046 75 3PX 0.40389 76 3PY 0.56006 77 3PZ 0.68730 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 4.655135 -0.060696 -0.060690 0.370651 0.006379 0.006376 2 C -0.060696 4.824587 0.629349 0.004575 0.372553 -0.041807 3 C -0.060690 0.629349 4.824644 0.004576 -0.041798 0.372552 4 H 0.370651 0.004575 0.004576 0.593320 -0.000198 -0.000197 5 H 0.006379 0.372553 -0.041798 -0.000198 0.529485 0.000925 6 H 0.006376 -0.041807 0.372552 -0.000197 0.000925 0.529475 7 H 0.352122 0.007496 0.007490 -0.067005 -0.000051 -0.000052 8 O 0.264386 -0.046093 0.249798 -0.032252 0.002674 -0.034805 9 O 0.264422 0.249825 -0.046107 -0.032255 -0.034825 0.002674 7 8 9 1 C 0.352122 0.264386 0.264422 2 C 0.007496 -0.046093 0.249825 3 C 0.007490 0.249798 -0.046107 4 H -0.067005 -0.032252 -0.032255 5 H -0.000051 0.002674 -0.034825 6 H -0.000052 -0.034805 0.002674 7 H 0.673648 -0.054144 -0.054129 8 O -0.054144 8.165859 -0.042692 9 O -0.054129 -0.042692 8.165787 Mulliken charges: 1 1 C 0.201914 2 C 0.060210 3 C 0.060185 4 H 0.158784 5 H 0.164856 6 H 0.164858 7 H 0.134625 8 O -0.472732 9 O -0.472700 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495323 2 C 0.225066 3 C 0.225043 8 O -0.472732 9 O -0.472700 Electronic spatial extent (au): = 296.4348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5944 Y= 0.0002 Z= 0.3878 Tot= 0.7097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0472 YY= -30.8557 ZZ= -29.5571 XY= -0.0007 XZ= 0.0999 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7728 YY= -3.0357 ZZ= -1.7371 XY= -0.0007 XZ= 0.0999 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1021 YYY= 0.0003 ZZZ= -0.8351 XYY= 6.3064 XXY= 0.0011 XXZ= -0.3984 XZZ= -3.2721 YZZ= 0.0004 YYZ= 0.3638 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6508 YYYY= -155.0416 ZZZZ= -35.1758 XXXY= -0.0004 XXXZ= 3.0426 YYYX= 0.0009 YYYZ= 0.0009 ZZZX= -0.1118 ZZZY= 0.0001 XXYY= -46.7626 XXZZ= -36.6560 YYZZ= -32.2964 XXYZ= 0.0005 YYXZ= 0.0866 ZZXY= 0.0006 N-N= 1.776616546612D+02 E-N=-9.803290396210D+02 KE= 2.647881896247D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176761 29.026934 2 O -19.176756 29.027100 3 O -10.292835 15.888547 4 O -10.235170 15.873855 5 O -10.234269 15.887496 6 O -1.109302 2.289661 7 O -1.013636 2.786227 8 O -0.769470 1.767302 9 O -0.650078 1.926285 10 O -0.613101 1.765152 11 O -0.539368 1.341826 12 O -0.505179 1.277414 13 O -0.452063 1.631054 14 O -0.441424 1.749856 15 O -0.388705 2.034582 16 O -0.367143 2.411919 17 O -0.352472 1.370761 18 O -0.337678 2.362332 19 O -0.195936 1.975788 20 V 0.037947 1.654316 21 V 0.115602 1.811347 22 V 0.119244 1.063069 23 V 0.130582 1.302698 24 V 0.141119 1.851814 25 V 0.166521 1.457313 26 V 0.166788 1.208834 27 V 0.194689 2.514362 28 V 0.324163 1.770525 29 V 0.391473 2.409633 30 V 0.482862 1.804295 31 V 0.518160 2.099677 32 V 0.533213 2.400141 33 V 0.545175 2.660630 34 V 0.580435 1.856095 35 V 0.604325 2.568069 36 V 0.622948 2.167993 37 V 0.668649 2.012056 38 V 0.729468 2.130242 39 V 0.809661 2.683123 40 V 0.827842 2.796744 41 V 0.832587 2.634196 42 V 0.868424 2.432655 43 V 0.898919 2.691923 44 V 0.960069 3.301657 45 V 1.007018 2.498364 46 V 1.034355 2.497874 47 V 1.057469 3.079418 48 V 1.059665 2.787464 49 V 1.153684 2.738457 50 V 1.213433 2.661942 51 V 1.287051 3.091321 52 V 1.393897 2.491827 53 V 1.441248 2.704969 54 V 1.454409 2.736814 55 V 1.518262 2.852331 56 V 1.571302 2.712081 57 V 1.685378 2.815827 58 V 1.716440 2.747245 59 V 1.861132 3.318877 60 V 1.911303 3.618330 61 V 1.937172 3.621064 62 V 1.979319 3.840274 63 V 1.993181 3.554599 64 V 2.064122 3.604770 65 V 2.142373 3.557250 66 V 2.187330 3.889470 67 V 2.242691 3.531668 68 V 2.267503 3.591232 69 V 2.377959 3.637099 70 V 2.420421 3.728274 71 V 2.522593 3.775802 72 V 2.551320 4.350425 73 V 2.689572 4.423491 74 V 2.715714 4.283715 75 V 2.728530 4.876616 76 V 2.868616 4.609084 77 V 2.904528 4.699947 78 V 3.102612 4.777040 79 V 3.911284 10.626423 80 V 4.029247 11.035335 81 V 4.145964 10.298714 82 V 4.293951 10.139555 83 V 4.337292 10.004277 Total kinetic energy from orbitals= 2.647881896247D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RB3LYP|6-31G(d)|C3H4O2|FD915|08-Ma r-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,-1.1594315548,-0. 0137899098,-0.1313496361|C,0.9787401754,-0.6151716954,-0.1116955765|C, 0.9344155894,0.6899579945,-0.3644672033|H,-1.914961366,0.1116876103,0. 6489544893|H,1.7905606751,-1.3241074647,-0.075583826|H,1.6980599312,1. 4122963679,-0.6053087673|H,-1.6315484295,-0.218769713,-1.1079314636|O, -0.3630406924,1.1677018943,-0.2272015728|O,-0.2863696183,-1.090983894, 0.2101781464||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD= 8.059e-009|RMSF=2.391e-005|Dipole=0.2217723,-0.025061,-0.1677925|Quadr upole=3.5044447,-2.2198551,-1.2845896,0.1063373,-0.4598862,0.1728626|P G=C01 [X(C3H4O2)]||@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 6 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 11:50:31 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\13dioxole\13dioxole_proper_minimisation_b3lyp_attempt3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1594315548,-0.0137899098,-0.1313496361 C,0,0.9787401754,-0.6151716954,-0.1116955765 C,0,0.9344155894,0.6899579945,-0.3644672033 H,0,-1.914961366,0.1116876103,0.6489544893 H,0,1.7905606751,-1.3241074647,-0.075583826 H,0,1.6980599312,1.4122963679,-0.6053087673 H,0,-1.6315484295,-0.218769713,-1.1079314636 O,0,-0.3630406924,1.1677018943,-0.2272015728 O,0,-0.2863696183,-1.090983894,0.2101781464 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1039 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4281 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.428 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3301 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.9243 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.7742 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.7769 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.4358 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.4499 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4089 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5703 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.469 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 116.9081 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5387 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.4707 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 116.937 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.0588 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 104.0609 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 137.504 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -100.5376 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 18.1931 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -137.5006 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 100.5302 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -18.1915 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0214 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) -177.2054 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) 177.1873 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.0034 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) 11.3748 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) -170.9301 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) -11.3796 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) 170.9476 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 -1.159432 -0.013790 -0.131350 2 6 0 0.978740 -0.615172 -0.111696 3 6 0 0.934416 0.689958 -0.364467 4 1 0 -1.914961 0.111688 0.648954 5 1 0 1.790561 -1.324107 -0.075584 6 1 0 1.698060 1.412296 -0.605309 7 1 0 -1.631548 -0.218770 -1.107931 8 8 0 -0.363041 1.167702 -0.227202 9 8 0 -0.286370 -1.090984 0.210178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221221 0.000000 3 C 2.221216 1.330121 0.000000 4 H 1.093364 3.079029 3.079021 0.000000 5 H 3.228389 1.078400 2.207464 4.039475 0.000000 6 H 3.228563 2.207193 1.078392 4.039639 2.788740 7 H 1.103913 2.821919 2.821825 1.810020 3.741436 8 O 1.428058 2.234358 1.389415 2.071539 3.296984 9 O 1.428014 1.389425 2.234343 2.071534 2.109418 6 7 8 9 6 H 0.000000 7 H 3.741564 0.000000 8 O 2.109722 2.075356 0.000000 9 O 3.296876 2.075494 2.301921 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 -1.137003 0.000157 0.093851 2 6 0 0.981492 0.664927 0.031554 3 6 0 0.981306 -0.665194 0.031596 4 1 0 -1.949472 0.000237 -0.637818 5 1 0 1.774741 1.394348 0.072147 6 1 0 1.774761 -1.394392 0.071960 7 1 0 -1.534055 0.000055 1.123887 8 8 0 -0.313942 -1.150935 -0.098262 9 8 0 -0.313651 1.150986 -0.098261 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9517392 8.5603553 4.5430634 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.148624875591 0.000296203928 0.177353533672 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 -2.148624875591 0.000296203928 0.177353533672 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 -2.148624875591 0.000296203928 0.177353533672 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.148624875591 0.000296203928 0.177353533672 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.854751941995 1.256529754567 0.059628194600 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 C2 Shell 6 SP 3 bf 17 - 20 1.854751941995 1.256529754567 0.059628194600 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 C2 Shell 7 SP 1 bf 21 - 24 1.854751941995 1.256529754567 0.059628194600 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.854751941995 1.256529754567 0.059628194600 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.854399189555 -1.257034488913 0.059708189976 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 C3 Shell 10 SP 3 bf 32 - 35 1.854399189555 -1.257034488913 0.059708189976 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 C3 Shell 11 SP 1 bf 36 - 39 1.854399189555 -1.257034488913 0.059708189976 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.854399189555 -1.257034488913 0.059708189976 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.683967441591 0.000447438906 -1.205300718714 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -3.683967441591 0.000447438906 -1.205300718714 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.353774603287 2.634936069029 0.136338663194 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 3.353774603287 2.634936069029 0.136338663194 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.353812362665 -2.635018791212 0.135984575170 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 3.353812362665 -2.635018791212 0.135984575170 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -2.898944575370 0.000103533401 2.123838196168 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 -2.898944575370 0.000103533401 2.123838196168 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -0.593264377500 -2.174951322200 -0.185687852123 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 -0.593264377500 -2.174951322200 -0.185687852123 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 -0.593264377500 -2.174951322200 -0.185687852123 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -0.593264377500 -2.174951322200 -0.185687852123 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.592714683092 2.175049188748 -0.185687176041 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 -0.592714683092 2.175049188748 -0.185687176041 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 -0.592714683092 2.175049188748 -0.185687176041 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.592714683092 2.175049188748 -0.185687176041 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 177.6616546612 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:\3rd Year\Computational_Transition_States\Exercise 2\13dioxole\13dioxole_proper_minimisation_b3lyp_attempt3.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=7023057. 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) = -267.110479124 A.U. after 1 cycles NFock= 1 Conv=0.17D-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 4.68D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.20D-07 1.62D-04. 18 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.51D-13 9.74D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 156 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 -10.29284 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10930 -1.01364 -0.76947 -0.65008 -0.61310 Alpha occ. eigenvalues -- -0.53937 -0.50518 -0.45206 -0.44142 -0.38871 Alpha occ. eigenvalues -- -0.36714 -0.35247 -0.33768 -0.19594 Alpha virt. eigenvalues -- 0.03795 0.11560 0.11924 0.13058 0.14112 Alpha virt. eigenvalues -- 0.16652 0.16679 0.19469 0.32416 0.39147 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53321 0.54518 0.58043 Alpha virt. eigenvalues -- 0.60433 0.62295 0.66865 0.72947 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83259 0.86842 0.89892 0.96007 Alpha virt. eigenvalues -- 1.00702 1.03436 1.05747 1.05967 1.15368 Alpha virt. eigenvalues -- 1.21343 1.28705 1.39390 1.44125 1.45441 Alpha virt. eigenvalues -- 1.51826 1.57130 1.68538 1.71644 1.86113 Alpha virt. eigenvalues -- 1.91130 1.93717 1.97932 1.99318 2.06412 Alpha virt. eigenvalues -- 2.14237 2.18733 2.24269 2.26750 2.37796 Alpha virt. eigenvalues -- 2.42042 2.52259 2.55132 2.68957 2.71571 Alpha virt. eigenvalues -- 2.72853 2.86862 2.90453 3.10261 3.91128 Alpha virt. eigenvalues -- 4.02925 4.14596 4.29395 4.33729 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29284 -10.23517 -10.23427 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 -0.00038 0.00018 0.00000 0.00000 -0.00001 5 2PZ -0.00004 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00123 -0.00252 -0.01356 0.00268 0.00001 7 3PX -0.00033 -0.00068 -0.00059 0.00191 0.00001 8 3PY 0.00107 -0.00052 0.00000 0.00000 -0.00029 9 3PZ 0.00016 0.00032 -0.00044 0.00030 0.00000 10 4XX 0.00007 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 0.00008 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 C 1S -0.00001 0.00000 -0.00010 0.69992 0.70403 17 2S -0.00005 0.00028 -0.00034 0.03417 0.03506 18 2PX 0.00018 -0.00031 -0.00006 -0.00077 -0.00077 19 2PY -0.00001 0.00015 0.00015 0.00042 -0.00010 20 2PZ 0.00001 -0.00004 0.00000 -0.00003 -0.00006 21 3S 0.00106 -0.00182 0.00055 -0.00465 -0.01148 22 3PX -0.00126 0.00109 -0.00114 0.00019 -0.00014 23 3PY -0.00009 -0.00052 -0.00080 -0.00012 0.00280 24 3PZ -0.00009 0.00015 0.00001 -0.00005 0.00001 25 4XX -0.00008 0.00009 0.00018 -0.00650 -0.00619 26 4YY -0.00014 0.00004 -0.00001 -0.00657 -0.00630 27 4ZZ -0.00004 0.00000 -0.00012 -0.00694 -0.00682 28 4XY -0.00001 -0.00011 0.00002 -0.00002 0.00004 29 4XZ -0.00001 0.00000 -0.00001 0.00005 0.00006 30 4YZ 0.00000 -0.00002 -0.00001 0.00001 -0.00001 31 3 C 1S 0.00000 -0.00001 -0.00010 0.70370 -0.70026 32 2S 0.00025 0.00013 -0.00034 0.03436 -0.03488 33 2PX -0.00035 -0.00005 -0.00006 -0.00078 0.00077 34 2PY -0.00013 -0.00009 -0.00015 -0.00042 -0.00010 35 2PZ -0.00004 -0.00002 0.00000 -0.00003 0.00006 36 3S -0.00209 -0.00028 0.00055 -0.00472 0.01145 37 3PX 0.00164 -0.00033 -0.00114 0.00018 0.00015 38 3PY 0.00036 0.00039 0.00080 0.00011 0.00280 39 3PZ 0.00018 0.00002 0.00001 -0.00005 -0.00001 40 4XX 0.00013 -0.00001 0.00018 -0.00653 0.00615 41 4YY 0.00011 -0.00008 -0.00001 -0.00661 0.00626 42 4ZZ 0.00002 -0.00003 -0.00012 -0.00698 0.00678 43 4XY 0.00008 0.00008 -0.00002 0.00002 0.00004 44 4XZ 0.00001 -0.00001 -0.00001 0.00005 -0.00006 45 4YZ 0.00001 0.00001 0.00001 -0.00001 -0.00001 46 4 H 1S 0.00008 0.00015 -0.00019 -0.00001 0.00000 47 2S 0.00006 0.00012 0.00236 0.00035 0.00000 48 5 H 1S 0.00006 0.00010 0.00008 -0.00043 -0.00031 49 2S 0.00029 -0.00002 0.00066 0.00114 0.00121 50 6 H 1S 0.00004 0.00011 0.00008 -0.00043 0.00031 51 2S -0.00019 0.00022 0.00066 0.00115 -0.00120 52 7 H 1S 0.00006 0.00012 -0.00007 -0.00024 0.00000 53 2S -0.00001 -0.00001 0.00285 -0.00005 0.00000 54 8 O 1S 0.93903 0.32207 -0.00007 0.00004 0.00005 55 2S 0.02438 0.00845 0.00000 0.00043 -0.00011 56 2PX 0.00028 0.00008 0.00010 -0.00003 0.00003 57 2PY 0.00085 0.00027 0.00001 0.00007 0.00003 58 2PZ 0.00016 0.00007 -0.00001 0.00004 0.00001 59 3S 0.01231 0.00387 0.00124 -0.00178 -0.00048 60 3PX 0.00028 -0.00002 -0.00058 -0.00031 0.00073 61 3PY 0.00036 0.00018 -0.00046 -0.00099 0.00019 62 3PZ 0.00009 -0.00003 0.00001 -0.00034 0.00005 63 4XX -0.00775 -0.00264 -0.00023 -0.00019 0.00051 64 4YY -0.00777 -0.00270 -0.00054 0.00014 0.00013 65 4ZZ -0.00770 -0.00259 0.00010 0.00041 -0.00019 66 4XY 0.00002 -0.00001 0.00024 -0.00011 0.00028 67 4XZ 0.00000 0.00002 0.00002 -0.00005 0.00009 68 4YZ -0.00002 -0.00001 -0.00011 -0.00010 0.00004 69 9 O 1S -0.32205 0.93904 -0.00007 0.00004 -0.00005 70 2S -0.00829 0.02443 0.00000 0.00043 0.00011 71 2PX -0.00011 0.00027 0.00010 -0.00003 -0.00003 72 2PY 0.00031 -0.00083 -0.00001 -0.00007 0.00003 73 2PZ -0.00005 0.00017 -0.00001 0.00004 -0.00001 74 3S -0.00450 0.01210 0.00124 -0.00178 0.00047 75 3PX -0.00019 0.00021 -0.00058 -0.00030 -0.00074 76 3PY 0.00008 -0.00039 0.00046 0.00099 0.00019 77 3PZ -0.00008 0.00005 0.00001 -0.00034 -0.00005 78 4XX 0.00267 -0.00774 -0.00023 -0.00019 -0.00051 79 4YY 0.00264 -0.00779 -0.00054 0.00014 -0.00013 80 4ZZ 0.00268 -0.00767 0.00010 0.00040 0.00020 81 4XY 0.00002 -0.00001 -0.00024 0.00011 0.00028 82 4XZ 0.00001 0.00001 0.00002 -0.00005 -0.00009 83 4YZ 0.00000 0.00002 0.00011 0.00010 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10930 -1.01364 -0.76947 -0.65008 -0.61310 1 1 C 1S -0.08251 0.00000 0.11310 -0.12825 -0.00003 2 2S 0.15887 0.00000 -0.23778 0.26938 0.00005 3 2PX 0.08471 -0.00002 0.01021 -0.08640 -0.00008 4 2PY 0.00000 -0.12690 0.00000 0.00002 -0.21806 5 2PZ -0.01567 0.00000 0.01363 0.02186 0.00003 6 3S 0.02885 0.00000 -0.16664 0.25462 0.00006 7 3PX -0.01160 0.00000 0.01386 -0.03059 -0.00002 8 3PY 0.00000 -0.00553 0.00000 0.00000 -0.05635 9 3PZ 0.00605 0.00000 -0.00130 0.01579 0.00001 10 4XX 0.00705 -0.00001 0.00797 -0.00235 -0.00001 11 4YY 0.00719 0.00001 -0.00379 -0.01343 0.00000 12 4ZZ -0.00951 0.00000 0.00174 0.00544 0.00000 13 4XY 0.00000 -0.02446 0.00000 0.00000 -0.01823 14 4XZ -0.00282 0.00000 -0.00048 0.00379 0.00000 15 4YZ 0.00000 0.00515 0.00000 0.00000 0.00690 16 2 C 1S -0.05891 0.04449 -0.13165 -0.06782 -0.09896 17 2S 0.10884 -0.08521 0.26496 0.13715 0.20544 18 2PX -0.07564 0.07490 0.00342 0.11503 0.00289 19 2PY -0.00968 -0.04794 -0.08113 -0.16435 0.14878 20 2PZ -0.00607 0.00654 -0.00351 0.01958 -0.00550 21 3S 0.03817 0.01287 0.17510 0.10881 0.17893 22 3PX 0.00535 -0.03692 0.01209 0.03221 0.02018 23 3PY 0.00229 -0.02735 -0.00854 -0.02789 0.03955 24 3PZ 0.00109 -0.00275 0.00093 0.00668 0.00050 25 4XX 0.01170 -0.01443 -0.00542 -0.01368 0.00550 26 4YY -0.00128 0.00833 0.00771 0.00667 -0.00350 27 4ZZ -0.00926 0.00680 -0.01406 -0.00432 -0.01076 28 4XY -0.00253 0.00746 0.00279 0.01215 0.00199 29 4XZ 0.00172 -0.00202 0.00112 -0.00267 0.00224 30 4YZ -0.00059 0.00085 -0.00018 0.00064 -0.00082 31 3 C 1S -0.05891 -0.04450 -0.13165 -0.06785 0.09894 32 2S 0.10884 0.08522 0.26496 0.13722 -0.20539 33 2PX -0.07564 -0.07492 0.00346 0.11512 -0.00282 34 2PY 0.00970 -0.04792 0.08114 0.16427 0.14873 35 2PZ -0.00607 -0.00654 -0.00352 0.01957 0.00554 36 3S 0.03815 -0.01287 0.17512 0.10891 -0.17888 37 3PX 0.00537 0.03692 0.01209 0.03220 -0.02017 38 3PY -0.00231 -0.02736 0.00855 0.02791 0.03954 39 3PZ 0.00109 0.00275 0.00092 0.00668 -0.00048 40 4XX 0.01170 0.01444 -0.00541 -0.01368 -0.00551 41 4YY -0.00128 -0.00834 0.00770 0.00668 0.00350 42 4ZZ -0.00926 -0.00680 -0.01406 -0.00433 0.01076 43 4XY 0.00253 0.00745 -0.00279 -0.01215 0.00199 44 4XZ 0.00172 0.00202 0.00111 -0.00267 -0.00224 45 4YZ 0.00059 0.00085 0.00018 -0.00064 -0.00082 46 4 H 1S 0.02422 0.00000 -0.07770 0.11916 0.00003 47 2S 0.00245 0.00000 -0.01671 0.03986 0.00001 48 5 H 1S 0.01198 -0.01359 0.07130 0.04540 0.12904 49 2S -0.00528 0.01473 0.01202 0.01170 0.05319 50 6 H 1S 0.01197 0.01358 0.07132 0.04549 -0.12897 51 2S -0.00529 -0.01474 0.01203 0.01176 -0.05316 52 7 H 1S 0.02495 0.00000 -0.06699 0.11632 0.00005 53 2S -0.00167 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65 4ZZ -0.22777 0.16233 -0.04343 0.20010 -0.25050 66 4XY 0.12284 0.06039 -0.15111 0.04163 0.05351 67 4XZ -0.07107 -0.29504 0.54245 0.15138 -0.10279 68 4YZ 0.16951 0.21124 -0.04658 0.44640 -0.48415 69 9 O 1S -0.01716 0.02013 0.00557 0.00143 -0.01795 70 2S 0.31814 0.10262 -0.18739 -0.00307 -0.14301 71 2PX 0.21089 -0.07289 0.03856 -0.01690 -0.00803 72 2PY -0.17033 0.02813 0.07078 0.00930 -0.00269 73 2PZ 0.04215 0.00921 -0.02052 0.08565 0.06891 74 3S -0.00472 -0.83138 0.26731 -0.12374 0.59538 75 3PX -0.12196 -0.16000 0.13553 -0.09407 0.19183 76 3PY 0.17170 0.19196 -0.07239 -0.02588 -0.21078 77 3PZ -0.09305 -0.11307 0.06869 -0.34985 -0.27829 78 4XX -0.15151 0.18327 0.06198 0.10049 0.06221 79 4YY -0.01259 0.04189 -0.03168 0.10569 0.09697 80 4ZZ 0.22755 -0.16222 -0.04372 -0.19964 -0.25076 81 4XY 0.12288 0.06008 0.15128 0.04178 -0.05342 82 4XZ 0.07124 0.29404 0.54310 -0.15096 -0.10299 83 4YZ 0.16940 0.21085 0.04672 0.44582 0.48479 71 72 73 74 75 V V V V V Eigenvalues -- 2.52259 2.55132 2.68957 2.71571 2.72853 1 1 C 1S -0.00002 0.07828 0.00002 0.00289 -0.00002 2 2S 0.00010 -0.41720 -0.00005 0.13878 -0.00005 3 2PX 0.00014 -0.58420 -0.00001 0.07506 0.00002 4 2PY -0.04044 -0.00005 0.69515 0.00002 -0.16238 5 2PZ -0.00003 0.12407 0.00002 0.00016 -0.00002 6 3S 0.00059 -2.24651 -0.00033 -0.19044 0.00063 7 3PX 0.00021 -0.77786 -0.00003 0.17073 -0.00004 8 3PY 0.06879 0.00008 0.68734 0.00019 0.10279 9 3PZ -0.00004 0.19990 0.00004 -0.09038 -0.00004 10 4XX 0.00007 -0.37940 0.00005 0.50846 -0.00041 11 4YY -0.00006 -0.10818 -0.00009 -0.63969 0.00061 12 4ZZ -0.00006 0.64476 0.00008 0.13823 -0.00022 13 4XY 0.03893 -0.00003 0.83719 0.00001 -0.02254 14 4XZ -0.00023 0.03571 0.00004 -0.12519 0.00009 15 4YZ -0.28232 -0.00009 -0.13472 0.00006 0.05763 16 2 C 1S 0.00309 0.03431 -0.01272 0.02319 0.09732 17 2S 0.02849 -0.30994 0.05218 -0.16209 -0.34157 18 2PX -0.01722 0.28965 -0.28064 0.31184 0.28498 19 2PY 0.04727 -0.11971 0.35913 -0.17548 0.47346 20 2PZ -0.03136 0.01825 -0.01027 0.05469 0.02976 21 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-0.13530 0.02231 -0.18800 82 4XZ -0.53041 0.02418 0.01775 -0.05736 0.06349 83 4YZ -0.00556 -0.26772 0.19574 -0.03438 -0.02828 76 77 78 79 80 V V V V V Eigenvalues -- 2.86862 2.90453 3.10261 3.91128 4.02925 1 1 C 1S -0.08231 -0.00003 -0.00001 -0.11734 0.00000 2 2S 0.27841 -0.00005 -0.00007 0.91862 -0.00008 3 2PX 0.41570 0.00000 -0.00006 -0.15529 -0.00001 4 2PY 0.00022 -0.44429 -0.36148 0.00004 0.08488 5 2PZ -0.11546 -0.00003 0.00000 0.00842 -0.00001 6 3S 2.02429 0.00064 0.00019 -1.90390 0.00012 7 3PX 0.42693 0.00001 0.00000 -0.63114 0.00024 8 3PY 0.00012 -0.54741 -0.63520 0.00010 0.55981 9 3PZ -0.14097 0.00000 0.00004 0.28465 0.00010 10 4XX -0.30002 -0.00027 -0.00011 -0.54284 0.00002 11 4YY 0.66375 0.00038 0.00011 -0.37108 0.00002 12 4ZZ -0.44038 -0.00013 -0.00002 -0.50852 0.00002 13 4XY 0.00034 -0.43475 -0.49922 0.00003 -0.07863 14 4XZ -0.14667 0.00001 0.00000 0.00285 0.00000 15 4YZ -0.00008 0.21882 0.04509 0.00002 0.06424 16 2 C 1S 0.01503 -0.00771 -0.03097 0.08053 0.04609 17 2S 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0.50415 0.87355 0.35793 2.01902 38 3PY 0.23484 0.15255 0.26662 0.04122 -0.96254 39 3PZ 0.02838 0.07132 0.11521 0.05514 0.14417 40 4XX -0.44599 -0.51270 -0.26751 0.37672 -0.26849 41 4YY 0.19150 0.60907 0.21855 0.30311 -0.30867 42 4ZZ 0.14707 0.00893 0.17834 0.38104 -0.10349 43 4XY -0.13257 0.48851 -0.86592 0.13452 0.05580 44 4XZ -0.03154 -0.08117 -0.08345 0.00041 -0.01216 45 4YZ 0.00333 0.04040 -0.05766 0.02415 0.00081 46 4 H 1S 0.03988 0.00001 0.00000 0.23596 0.00001 47 2S -0.19809 -0.00007 0.00001 0.06583 0.00009 48 5 H 1S 0.05086 -0.21568 0.29971 0.04080 0.00030 49 2S -0.01742 0.18754 -0.05982 -0.00279 0.64086 50 6 H 1S 0.05086 0.21595 -0.29967 0.04074 -0.00041 51 2S -0.01778 -0.18777 0.05975 -0.00302 -0.64094 52 7 H 1S -0.03063 0.00001 -0.00002 0.19848 -0.00003 53 2S -0.15186 -0.00011 -0.00004 -0.05254 -0.00001 54 8 O 1S 0.00320 0.02243 -0.01052 -0.36708 -0.42085 55 2S 0.06922 -0.04791 -0.14344 -0.25894 -0.52912 56 2PX -0.04142 -0.02582 0.04044 -0.06486 -0.04950 57 2PY 0.03137 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0.02185 0.08845 -0.18396 78 4XX 0.24523 -0.05865 -0.61182 -1.23994 1.20270 79 4YY -0.21652 -0.00337 0.48628 -1.09494 1.30126 80 4ZZ 0.01973 -0.10181 0.08146 -1.26982 1.54874 81 4XY -0.86089 0.69662 0.39124 0.12705 0.13586 82 4XZ 0.20020 -0.01716 -0.14473 0.00324 -0.00485 83 4YZ 0.02840 -0.00254 -0.07455 -0.04523 0.04282 81 82 83 V V V Eigenvalues -- 4.14596 4.29395 4.33729 1 1 C 1S 0.07118 -0.46885 0.00011 2 2S -0.17052 2.70190 -0.00059 3 2PX -0.06465 -0.18373 0.00005 4 2PY 0.00003 0.00001 0.01413 5 2PZ 0.01267 0.03321 0.00000 6 3S -1.48208 2.30897 -0.00057 7 3PX -0.52471 0.00042 0.00000 8 3PY 0.00013 -0.00005 0.22890 9 3PZ -0.01604 0.06688 -0.00005 10 4XX 0.12138 -1.89152 0.00044 11 4YY 0.27273 -2.03337 0.00047 12 4ZZ 0.24240 -1.77135 0.00042 13 4XY 0.00003 -0.00006 -0.01481 14 4XZ 0.01448 0.03115 0.00000 15 4YZ 0.00001 0.00001 0.00552 16 2 C 1S -0.31724 -0.04728 -0.33209 17 2S 2.06898 0.45107 1.96105 18 2PX 0.13551 0.02796 0.15462 19 2PY -0.13851 -0.04826 0.29129 20 2PZ 0.00258 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0.77079 35 2PZ 0.64300 36 3S 0.44913 37 3PX 0.11659 38 3PY 0.16234 39 3PZ 0.43844 40 4XX 0.01377 41 4YY 0.00873 42 4ZZ -0.02627 43 4XY 0.02045 44 4XZ 0.00897 45 4YZ 0.00898 46 4 H 1S 0.53975 47 2S 0.30147 48 5 H 1S 0.52714 49 2S 0.30801 50 6 H 1S 0.52714 51 2S 0.30800 52 7 H 1S 0.53982 53 2S 0.32555 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81761 57 2PY 0.96235 58 2PZ 1.13057 59 3S 1.00050 60 3PX 0.40392 61 3PY 0.56003 62 3PZ 0.68730 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01418 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81761 72 2PY 0.96239 73 2PZ 1.13055 74 3S 1.00046 75 3PX 0.40389 76 3PY 0.56006 77 3PZ 0.68730 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 4.655135 -0.060696 -0.060690 0.370651 0.006379 0.006376 2 C -0.060696 4.824587 0.629349 0.004575 0.372553 -0.041807 3 C -0.060690 0.629349 4.824644 0.004576 -0.041798 0.372552 4 H 0.370651 0.004575 0.004576 0.593320 -0.000198 -0.000197 5 H 0.006379 0.372553 -0.041798 -0.000198 0.529485 0.000925 6 H 0.006376 -0.041807 0.372552 -0.000197 0.000925 0.529475 7 H 0.352122 0.007496 0.007490 -0.067005 -0.000051 -0.000052 8 O 0.264386 -0.046093 0.249799 -0.032252 0.002674 -0.034805 9 O 0.264422 0.249825 -0.046107 -0.032255 -0.034825 0.002674 7 8 9 1 C 0.352122 0.264386 0.264422 2 C 0.007496 -0.046093 0.249825 3 C 0.007490 0.249799 -0.046107 4 H -0.067005 -0.032252 -0.032255 5 H -0.000051 0.002674 -0.034825 6 H -0.000052 -0.034805 0.002674 7 H 0.673648 -0.054144 -0.054129 8 O -0.054144 8.165859 -0.042692 9 O -0.054129 -0.042692 8.165787 Mulliken charges: 1 1 C 0.201914 2 C 0.060210 3 C 0.060185 4 H 0.158784 5 H 0.164856 6 H 0.164858 7 H 0.134625 8 O -0.472732 9 O -0.472700 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495323 2 C 0.225065 3 C 0.225043 8 O -0.472732 9 O -0.472700 APT charges: 1 1 C 0.769951 2 C 0.237556 3 C 0.237551 4 H -0.046064 5 H 0.082463 6 H 0.082458 7 H -0.097130 8 O -0.633364 9 O -0.633421 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626757 2 C 0.320019 3 C 0.320009 8 O -0.633364 9 O -0.633421 Electronic spatial extent (au): = 296.4348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5944 Y= 0.0002 Z= 0.3878 Tot= 0.7097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0472 YY= -30.8557 ZZ= -29.5571 XY= -0.0007 XZ= 0.0999 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7728 YY= -3.0357 ZZ= -1.7371 XY= -0.0007 XZ= 0.0999 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1021 YYY= 0.0003 ZZZ= -0.8351 XYY= 6.3064 XXY= 0.0011 XXZ= -0.3984 XZZ= -3.2721 YZZ= 0.0004 YYZ= 0.3638 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6508 YYYY= -155.0416 ZZZZ= -35.1758 XXXY= -0.0004 XXXZ= 3.0426 YYYX= 0.0009 YYYZ= 0.0009 ZZZX= -0.1118 ZZZY= 0.0001 XXYY= -46.7626 XXZZ= -36.6560 YYZZ= -32.2964 XXYZ= 0.0005 YYXZ= 0.0866 ZZXY= 0.0006 N-N= 1.776616546612D+02 E-N=-9.803290404845D+02 KE= 2.647881898719D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176762 29.026935 2 O -19.176756 29.027100 3 O -10.292835 15.888547 4 O -10.235170 15.873855 5 O -10.234269 15.887496 6 O -1.109302 2.289661 7 O -1.013636 2.786227 8 O -0.769470 1.767302 9 O -0.650078 1.926285 10 O -0.613101 1.765152 11 O -0.539368 1.341826 12 O -0.505179 1.277414 13 O -0.452063 1.631054 14 O -0.441424 1.749856 15 O -0.388705 2.034582 16 O -0.367143 2.411919 17 O -0.352472 1.370761 18 O -0.337678 2.362332 19 O -0.195936 1.975788 20 V 0.037947 1.654317 21 V 0.115602 1.811347 22 V 0.119244 1.063069 23 V 0.130582 1.302699 24 V 0.141119 1.851813 25 V 0.166521 1.457313 26 V 0.166788 1.208834 27 V 0.194689 2.514362 28 V 0.324163 1.770525 29 V 0.391473 2.409633 30 V 0.482862 1.804295 31 V 0.518160 2.099677 32 V 0.533213 2.400141 33 V 0.545175 2.660630 34 V 0.580435 1.856095 35 V 0.604325 2.568069 36 V 0.622948 2.167993 37 V 0.668649 2.012056 38 V 0.729468 2.130242 39 V 0.809661 2.683123 40 V 0.827842 2.796744 41 V 0.832587 2.634196 42 V 0.868424 2.432655 43 V 0.898919 2.691923 44 V 0.960069 3.301657 45 V 1.007018 2.498364 46 V 1.034355 2.497874 47 V 1.057469 3.079418 48 V 1.059665 2.787464 49 V 1.153684 2.738457 50 V 1.213433 2.661942 51 V 1.287051 3.091321 52 V 1.393897 2.491827 53 V 1.441248 2.704969 54 V 1.454409 2.736814 55 V 1.518262 2.852331 56 V 1.571302 2.712081 57 V 1.685378 2.815827 58 V 1.716440 2.747245 59 V 1.861132 3.318877 60 V 1.911303 3.618330 61 V 1.937172 3.621064 62 V 1.979319 3.840274 63 V 1.993181 3.554599 64 V 2.064122 3.604770 65 V 2.142373 3.557250 66 V 2.187330 3.889470 67 V 2.242691 3.531668 68 V 2.267503 3.591232 69 V 2.377959 3.637099 70 V 2.420421 3.728274 71 V 2.522593 3.775802 72 V 2.551320 4.350425 73 V 2.689572 4.423491 74 V 2.715714 4.283715 75 V 2.728530 4.876616 76 V 2.868616 4.609084 77 V 2.904528 4.699947 78 V 3.102612 4.777040 79 V 3.911284 10.626423 80 V 4.029247 11.035335 81 V 4.145964 10.298714 82 V 4.293951 10.139555 83 V 4.337292 10.004277 Total kinetic energy from orbitals= 2.647881898719D+02 Exact polarizability: 40.132 0.000 37.496 -0.076 -0.001 22.090 Approx polarizability: 51.839 0.004 68.279 0.489 -0.003 30.556 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 --- -0.0018 -0.0017 -0.0017 3.1728 6.7031 7.7547 Low frequencies --- 152.7293 509.6737 715.4573 Diagonal vibrational polarizability: 4.9485324 3.8906666 16.5616908 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 -- 152.7292 509.6737 715.4573 Red. masses -- 2.6200 4.5512 1.4446 Frc consts -- 0.0360 0.6966 0.4357 IR Inten -- 11.3042 0.1349 44.2025 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 6 -0.02 0.00 0.10 -0.01 0.00 0.34 0.02 0.00 0.09 3 6 -0.02 0.00 0.10 0.01 0.00 -0.34 0.02 0.00 0.09 4 1 -0.25 0.00 0.54 0.00 -0.03 0.00 -0.04 0.00 -0.01 5 1 -0.03 0.00 0.21 -0.03 0.01 0.58 0.02 0.05 -0.69 6 1 -0.03 0.00 0.21 0.03 0.01 -0.58 0.02 -0.05 -0.69 7 1 0.55 0.00 0.37 0.00 0.13 0.00 -0.07 0.00 -0.01 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 -- 724.6891 780.2431 885.4228 Red. masses -- 3.6398 1.2720 8.1869 Frc consts -- 1.1262 0.4562 3.7816 IR Inten -- 13.0656 0.2044 15.8155 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 6 0.11 -0.01 -0.07 0.00 -0.01 -0.11 0.19 0.33 0.00 3 6 0.11 0.01 -0.07 0.00 -0.01 0.11 -0.19 0.33 0.00 4 1 -0.08 0.00 -0.04 0.00 -0.01 0.00 0.00 0.24 0.00 5 1 -0.13 0.22 0.53 -0.06 0.01 0.70 0.20 0.34 0.16 6 1 -0.13 -0.22 0.53 0.06 0.01 -0.69 -0.20 0.34 -0.16 7 1 -0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 8 8 -0.01 0.26 0.00 0.01 0.00 0.01 -0.28 -0.17 0.00 9 8 -0.01 -0.26 0.00 -0.01 0.00 -0.01 0.28 -0.17 0.00 7 8 9 A A A Frequencies -- 943.8095 1008.8182 1023.7405 Red. masses -- 3.4699 4.6256 5.4014 Frc consts -- 1.8211 2.7736 3.3353 IR Inten -- 90.8711 15.8855 15.8867 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 6 -0.05 0.03 -0.02 0.32 0.03 -0.01 -0.22 0.00 -0.02 3 6 0.05 0.03 0.02 -0.32 0.03 0.01 -0.22 0.00 -0.02 4 1 0.00 0.58 0.00 0.00 -0.11 0.00 0.39 0.00 -0.05 5 1 -0.32 0.32 -0.10 0.50 -0.16 -0.01 -0.32 0.08 0.01 6 1 0.33 0.32 0.10 -0.50 -0.16 0.01 -0.32 -0.08 0.01 7 1 0.00 0.18 0.00 0.00 -0.38 0.00 0.49 0.00 -0.08 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 -- 1121.0070 1167.1672 1205.4446 Red. masses -- 1.7693 1.5621 2.3214 Frc consts -- 1.3100 1.2538 1.9874 IR Inten -- 34.1914 14.4957 171.0692 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 6 0.11 0.06 0.01 0.02 0.03 0.01 0.11 -0.02 0.01 3 6 0.11 -0.06 0.01 0.02 -0.03 0.01 0.11 0.02 0.01 4 1 -0.19 0.00 0.16 0.59 0.00 -0.37 0.10 0.00 -0.02 5 1 -0.31 0.54 -0.03 -0.13 0.20 -0.03 0.50 -0.43 0.04 6 1 -0.31 -0.54 -0.03 -0.13 -0.20 -0.03 0.50 0.43 0.04 7 1 0.32 0.00 0.01 -0.58 0.00 -0.09 0.05 0.00 -0.05 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 -- 1220.5814 1315.5414 1466.6428 Red. masses -- 1.0788 1.2804 1.3628 Frc consts -- 0.9470 1.3056 1.7272 IR Inten -- 0.7450 2.4696 8.3101 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 6 -0.03 0.00 -0.01 -0.08 0.06 -0.01 0.06 -0.04 0.01 3 6 0.03 0.00 0.01 0.08 0.06 0.01 -0.06 -0.04 -0.01 4 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 5 1 0.06 -0.10 0.00 0.40 -0.46 0.04 -0.12 0.17 -0.01 6 1 -0.06 -0.10 0.00 -0.40 -0.46 -0.04 0.12 0.17 0.01 7 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 8 8 0.01 0.02 0.03 0.02 -0.04 -0.01 0.05 0.02 0.00 9 8 -0.01 0.01 -0.03 -0.02 -0.04 0.01 -0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.3347 1702.6380 2974.1030 Red. masses -- 1.1056 5.8155 1.0724 Frc consts -- 1.6001 9.9330 5.5890 IR Inten -- 7.2674 29.6354 125.7761 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 6 -0.01 0.00 0.00 -0.07 0.46 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 -0.07 -0.46 -0.01 0.00 0.00 0.00 4 1 -0.45 0.00 0.54 -0.07 0.00 0.03 0.11 0.00 0.13 5 1 -0.01 0.00 0.00 0.52 -0.04 0.05 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.52 0.04 0.05 0.00 0.00 0.00 7 1 -0.65 0.00 -0.27 -0.04 0.00 0.00 0.33 0.00 -0.92 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 -- 3115.5296 3300.8525 3326.2157 Red. masses -- 1.0977 1.0885 1.1130 Frc consts -- 6.2775 6.9878 7.2551 IR Inten -- 50.2412 1.4516 1.6060 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 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 3 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 4 1 0.72 0.00 0.67 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 0.01 0.00 0.00 0.52 0.48 0.03 0.51 0.48 0.03 6 1 0.01 0.00 0.00 -0.52 0.48 -0.03 0.51 -0.48 0.03 7 1 -0.06 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.01 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 -- 201.60788 210.82550 397.25204 X 0.00025 0.99999 -0.00426 Y 1.00000 -0.00025 0.00000 Z 0.00000 0.00426 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42962 0.41083 0.21803 Rotational constants (GHZ): 8.95174 8.56036 4.54306 Zero-point vibrational energy 180801.4 (Joules/Mol) 43.21258 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.74 733.31 1029.38 1042.66 1122.59 (Kelvin) 1273.92 1357.93 1451.46 1472.93 1612.88 1679.29 1734.36 1756.14 1892.77 2110.17 2255.04 2449.71 4279.07 4482.55 4749.18 4785.68 Zero-point correction= 0.068864 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074058 Thermal correction to Gibbs Free Energy= 0.041836 Sum of electronic and zero-point Energies= -267.041615 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068643 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.243 67.817 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.102 8.281 4.739 Vibration 1 0.619 1.900 2.638 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.571422D-19 -19.243043 -44.308745 Total V=0 0.270372D+13 12.431962 28.625650 Vib (Bot) 0.511348D-31 -31.291283 -72.050842 Vib (Bot) 1 0.132658D+01 0.122734 0.282606 Vib (Bot) 2 0.319688D+00 -0.495273 -1.140408 Vib (V=0) 0.241948D+01 0.383722 0.883552 Vib (V=0) 1 0.191768D+01 0.282777 0.651117 Vib (V=0) 2 0.109347D+01 0.038805 0.089352 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465152D+05 4.667595 10.747534 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082870 0.000024604 0.000005281 2 6 -0.000037072 -0.000014567 0.000002574 3 6 0.000017771 -0.000038067 0.000020558 4 1 -0.000008105 -0.000002103 0.000001804 5 1 0.000011796 0.000017274 -0.000003161 6 1 -0.000022017 0.000026818 -0.000009125 7 1 -0.000016936 -0.000018644 -0.000006409 8 8 0.000004960 -0.000011207 0.000000843 9 8 -0.000033265 0.000015892 -0.000012365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082870 RMS 0.000023904 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035667 RMS 0.000014608 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 --- 0.00281 0.01130 0.02190 0.03491 0.08371 Eigenvalues --- 0.09253 0.10351 0.10680 0.11506 0.12081 Eigenvalues --- 0.20760 0.26508 0.26670 0.29226 0.32179 Eigenvalues --- 0.34983 0.37901 0.38482 0.38964 0.42460 Eigenvalues --- 0.58837 Angle between quadratic step and forces= 58.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015115 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06616 0.00001 0.00000 0.00004 0.00004 2.06620 R2 2.08609 0.00002 0.00000 0.00006 0.00006 2.08616 R3 2.69864 -0.00003 0.00000 -0.00014 -0.00014 2.69849 R4 2.69856 -0.00003 0.00000 -0.00006 -0.00006 2.69849 R5 2.51356 -0.00001 0.00000 -0.00002 -0.00002 2.51355 R6 2.03788 0.00000 0.00000 -0.00001 -0.00001 2.03787 R7 2.62563 0.00000 0.00000 -0.00003 -0.00003 2.62560 R8 2.03787 0.00000 0.00000 0.00001 0.00001 2.03787 R9 2.62561 -0.00002 0.00000 -0.00001 -0.00001 2.62560 A1 1.93599 -0.00001 0.00000 -0.00016 -0.00016 1.93583 A2 1.91592 0.00000 0.00000 0.00002 0.00002 1.91594 A3 1.91597 -0.00001 0.00000 -0.00003 -0.00003 1.91594 A4 1.91001 0.00001 0.00000 0.00017 0.00017 1.91019 A5 1.91026 -0.00001 0.00000 -0.00007 -0.00007 1.91019 A6 1.87464 0.00002 0.00000 0.00008 0.00008 1.87472 A7 2.31379 -0.00002 0.00000 -0.00021 -0.00021 2.31358 A8 1.92805 0.00000 0.00000 0.00001 0.00001 1.92806 A9 2.04043 0.00002 0.00000 0.00019 0.00019 2.04062 A10 2.31324 0.00004 0.00000 0.00035 0.00035 2.31358 A11 1.92808 0.00000 0.00000 -0.00002 -0.00002 1.92806 A12 2.04094 -0.00004 0.00000 -0.00031 -0.00031 2.04062 A13 1.81617 -0.00001 0.00000 0.00004 0.00004 1.81621 A14 1.81621 -0.00001 0.00000 0.00000 0.00000 1.81621 D1 2.39990 0.00000 0.00000 -0.00028 -0.00028 2.39962 D2 -1.75471 0.00000 0.00000 -0.00036 -0.00036 -1.75507 D3 0.31753 0.00000 0.00000 -0.00030 -0.00030 0.31723 D4 -2.39984 -0.00001 0.00000 0.00022 0.00022 -2.39962 D5 1.75458 0.00002 0.00000 0.00049 0.00049 1.75507 D6 -0.31750 0.00000 0.00000 0.00027 0.00027 -0.31723 D7 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D8 -3.09282 0.00000 0.00000 0.00001 0.00001 -3.09281 D9 3.09250 0.00000 0.00000 0.00031 0.00031 3.09281 D10 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D11 0.19853 0.00000 0.00000 -0.00015 -0.00015 0.19838 D12 -2.98329 0.00000 0.00000 -0.00021 -0.00021 -2.98351 D13 -0.19861 0.00000 0.00000 0.00023 0.00023 -0.19838 D14 2.98360 0.00000 0.00000 -0.00009 -0.00009 2.98351 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000411 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-2.793471D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1039 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4281 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9243 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7742 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7769 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.4358 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.4499 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4089 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5703 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.469 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9081 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5387 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4707 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.937 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0588 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.0609 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 137.504 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -100.5376 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 18.1931 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -137.5006 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 100.5302 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -18.1915 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0214 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -177.2054 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) 177.1873 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0034 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) 11.3748 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) -170.9301 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) -11.3796 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) 170.9476 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RB3LYP|6-31G(d)|C3H4O2|FD915|08-Ma r-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,-1.1594315548,-0.0137899098,-0.13 13496361|C,0.9787401754,-0.6151716954,-0.1116955765|C,0.9344155894,0.6 899579945,-0.3644672033|H,-1.914961366,0.1116876103,0.6489544893|H,1.7 905606751,-1.3241074647,-0.075583826|H,1.6980599312,1.4122963679,-0.60 53087673|H,-1.6315484295,-0.218769713,-1.1079314636|O,-0.3630406924,1. 1677018943,-0.2272015728|O,-0.2863696183,-1.090983894,0.2101781464||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=1.711e-009|RMSF= 2.390e-005|ZeroPoint=0.0688636|Thermal=0.0731137|Dipole=0.2217721,-0.0 250608,-0.1677924|DipoleDeriv=1.0683606,0.039741,0.1116596,0.0530732,0 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 11:53:07 2018.