Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9916. 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 19-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optim isation of dioxole B3LYP ex 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d) geom=connectivity gfprint integral=gr id=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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; ---------------------------------- Optimisation of dioxole B3LYP ex 2 ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.18322 0.00048 0. O 0.30707 1.16674 0. C -1.00579 0.67232 0. C -1.00516 -0.67316 0. O 0.30815 -1.16646 0. H 1.76085 0.00078 0.9332 H 1.76085 0.00078 -0.93319 H -1.73777 -1.45075 0. H -1.7393 1.44909 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4587 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4586 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0975 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0975 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4029 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3455 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0684 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4029 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0683 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.2189 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 108.4155 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 108.4155 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 108.4197 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 108.4196 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 116.4865 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.2792 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 110.6094 calculate D2E/DX2 analytically ! ! A9 A(2,3,9) 112.7231 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 136.6676 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 110.6138 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 136.6792 calculate D2E/DX2 analytically ! ! A13 A(5,4,8) 112.707 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 106.2787 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,3) -116.3392 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 116.3392 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,5,4) 116.3364 calculate D2E/DX2 analytically ! ! D6 D(7,1,5,4) -116.3364 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,9) -180.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) 179.9999 calculate D2E/DX2 analytically ! ! D11 D(9,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(9,3,4,8) -0.0001 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,4,5,1) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 1.183215 0.000483 0.000000 2 8 0 0.307070 1.166739 0.000001 3 6 0 -1.005790 0.672317 0.000000 4 6 0 -1.005157 -0.673160 -0.000001 5 8 0 0.308150 -1.166456 -0.000001 6 1 0 1.760845 0.000782 0.933195 7 1 0 1.760845 0.000783 -0.933194 8 1 0 -1.737765 -1.450751 -0.000001 9 1 0 -1.739301 1.449085 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.458692 0.000000 3 C 2.289782 1.402874 0.000000 4 C 2.289709 2.259904 1.345477 0.000000 5 O 1.458590 2.333195 2.259983 1.402896 0.000000 6 H 1.097501 2.084171 2.996011 2.995967 2.084136 7 H 1.097501 2.084171 2.996010 2.995967 2.084135 8 H 3.261626 3.321536 2.245708 1.068346 2.065573 9 H 3.261832 2.065757 1.068366 2.245638 3.321613 6 7 8 9 6 H 0.000000 7 H 1.866389 0.000000 8 H 3.901035 3.901035 0.000000 9 H 3.901212 3.901212 2.899836 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 -1.183215 -0.000482 0.000000 2 8 0 -0.307071 -1.166739 0.000001 3 6 0 1.005789 -0.672317 0.000000 4 6 0 1.005157 0.673160 -0.000001 5 8 0 -0.308150 1.166456 -0.000001 6 1 0 -1.760845 -0.000781 0.933195 7 1 0 -1.760845 -0.000782 -0.933194 8 1 0 1.737766 1.450750 -0.000001 9 1 0 1.739300 -1.449086 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6853232 8.3684251 4.3919950 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.235952704682 -0.000911306331 0.000000298378 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 -2.235952704682 -0.000911306331 0.000000298378 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 -2.235952704682 -0.000911306331 0.000000298378 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.235952704682 -0.000911306331 0.000000298378 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -0.580279865809 -2.204816696608 0.000002188104 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 O2 Shell 6 SP 3 bf 17 - 20 -0.580279865809 -2.204816696608 0.000002188104 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 O2 Shell 7 SP 1 bf 21 - 24 -0.580279865809 -2.204816696608 0.000002188104 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -0.580279865809 -2.204816696608 0.000002188104 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.900666520795 -1.270495945227 0.000000298378 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 1.900666520795 -1.270495945227 0.000000298378 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 1.900666520795 -1.270495945227 0.000000298378 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.900666520795 -1.270495945227 0.000000298378 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.899471782192 1.272087103555 -0.000001591348 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.899471782192 1.272087103555 -0.000001591348 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.899471782192 1.272087103555 -0.000001591348 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.899471782192 1.272087103555 -0.000001591348 0.8000000000D+00 0.1000000000D+01 Atom O5 Shell 17 S 6 bf 61 - 61 -0.582318241645 2.204282869180 -0.000001591348 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 O5 Shell 18 SP 3 bf 62 - 65 -0.582318241645 2.204282869180 -0.000001591348 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 O5 Shell 19 SP 1 bf 66 - 69 -0.582318241645 2.204282869180 -0.000001591348 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 20 D 1 bf 70 - 75 -0.582318241645 2.204282869180 -0.000001591348 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -3.327515211145 -0.001475708491 1.763483276956 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -3.327515211145 -0.001475708491 1.763483276956 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -3.327515211146 -0.001477598217 -1.763480790474 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -3.327515211146 -0.001477598217 -1.763480790474 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 3.283901107596 2.741520343054 -0.000001591348 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 3.283901107596 2.741520343054 -0.000001591348 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 3.286800584502 -2.738375528892 0.000000298378 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 3.286800584502 -2.738375528892 0.000000298378 0.1612777588D+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 175.3572602713 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= 2.24D-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=7023223. 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) = -267.106642930 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0094 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 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= 0. 24 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 1.24D-01 1.46D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 4.71D-02 1.01D-01. 24 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 1.24D-03 9.05D-03. 24 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 1.06D-05 8.18D-04. 24 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 2.53D-08 4.59D-05. 22 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 2.24D-11 1.37D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 1.51D-14 3.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 145 with 24 vectors. 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 -- -19.17361 -19.17360 -10.29570 -10.23691 -10.23610 Alpha occ. eigenvalues -- -1.09076 -1.00142 -0.76510 -0.64610 -0.61214 Alpha occ. eigenvalues -- -0.53389 -0.50156 -0.44687 -0.43642 -0.38900 Alpha occ. eigenvalues -- -0.35566 -0.34934 -0.34077 -0.19198 Alpha virt. eigenvalues -- 0.03769 0.10296 0.11416 0.12121 0.14660 Alpha virt. eigenvalues -- 0.15795 0.16654 0.17932 0.32459 0.38305 Alpha virt. eigenvalues -- 0.48024 0.51549 0.52297 0.53608 0.58375 Alpha virt. eigenvalues -- 0.59644 0.62278 0.68281 0.73442 0.81359 Alpha virt. eigenvalues -- 0.82006 0.83615 0.87416 0.89749 0.96952 Alpha virt. eigenvalues -- 0.98999 1.02683 1.05115 1.06929 1.14508 Alpha virt. eigenvalues -- 1.20202 1.36132 1.39301 1.41129 1.45095 Alpha virt. eigenvalues -- 1.53332 1.57861 1.67365 1.71420 1.86915 Alpha virt. eigenvalues -- 1.90646 1.90916 1.93918 1.99400 2.03637 Alpha virt. eigenvalues -- 2.17800 2.17849 2.18718 2.21492 2.34548 Alpha virt. eigenvalues -- 2.38420 2.52197 2.52894 2.67728 2.70609 Alpha virt. eigenvalues -- 2.73198 2.82461 2.87582 3.08718 3.91607 Alpha virt. eigenvalues -- 3.97632 4.13501 4.29653 4.34972 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17361 -19.17360 -10.29570 -10.23691 -10.23610 1 1 C 1S 0.00001 0.00002 0.99306 0.00001 0.00000 2 2S 0.00015 0.00023 0.04847 -0.00051 0.00000 3 2PX 0.00014 0.00022 0.00091 0.00014 0.00000 4 2PY 0.00034 -0.00021 0.00000 0.00000 -0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00145 -0.00234 -0.01380 0.00257 0.00001 7 3PX -0.00044 -0.00071 -0.00070 0.00165 0.00001 8 3PY -0.00094 0.00058 0.00000 0.00000 -0.00040 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00012 0.00020 -0.00874 0.00027 0.00000 11 4YY 0.00023 0.00037 -0.00878 0.00001 0.00000 12 4ZZ 0.00002 0.00004 -0.00871 -0.00014 0.00000 13 4XY 0.00020 -0.00013 0.00000 0.00000 0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S -0.22584 0.96671 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0.00000 0.00000 0.43484 70 4XX 0.00146 0.00000 0.00000 0.00000 0.00093 71 4YY -0.01135 0.00000 0.00000 0.00000 -0.00010 72 4ZZ -0.00795 0.00000 0.00000 0.00000 0.00002 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00168 -0.00161 -0.00062 -0.00325 0.00004 77 2S -0.00274 -0.00429 -0.00369 -0.01649 0.00030 78 7 H 1S -0.00168 -0.00161 -0.00062 -0.00325 0.00004 79 2S -0.00274 -0.00429 -0.00369 -0.01649 0.00030 80 8 H 1S -0.00306 -0.00244 -0.00018 0.00000 0.00015 81 2S -0.01498 -0.01024 -0.00040 0.00000 0.00044 82 9 H 1S 0.00000 0.00002 0.00003 0.00000 0.00000 83 2S 0.00003 0.00083 0.00140 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00287 72 4ZZ -0.00008 0.00055 73 4XY 0.00000 0.00000 0.00160 74 4XZ 0.00000 0.00000 0.00000 0.00053 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 76 6 H 1S 0.00000 0.00000 0.00002 0.00005 0.00001 77 2S -0.00026 0.00005 -0.00002 0.00016 -0.00006 78 7 H 1S 0.00000 0.00000 0.00002 0.00005 0.00001 79 2S -0.00026 0.00005 -0.00002 0.00016 -0.00006 80 8 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 81 2S 0.00013 0.00013 0.00009 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00003 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.22296 77 2S 0.11368 0.16754 78 7 H 1S -0.00058 -0.01040 0.22296 79 2S -0.01040 -0.03971 0.11368 0.16754 80 8 H 1S 0.00000 -0.00001 0.00000 -0.00001 0.21474 81 2S 0.00000 -0.00017 0.00000 -0.00017 0.09813 82 9 H 1S 0.00000 -0.00001 0.00000 -0.00001 0.00000 83 2S 0.00000 -0.00017 0.00000 -0.00017 0.00002 81 82 83 81 2S 0.11772 82 9 H 1S 0.00002 0.21474 83 2S 0.00055 0.09813 0.11771 Gross orbital populations: 1 1 1 C 1S 1.99198 2 2S 0.71443 3 2PX 0.65000 4 2PY 0.51490 5 2PZ 0.79112 6 3S 0.47680 7 3PX 0.17826 8 3PY 0.10646 9 3PZ 0.30078 10 4XX 0.00115 11 4YY 0.00067 12 4ZZ 0.01119 13 4XY 0.02358 14 4XZ 0.02150 15 4YZ 0.00915 16 2 O 1S 1.99242 17 2S 0.90339 18 2PX 0.80768 19 2PY 0.95088 20 2PZ 1.13705 21 3S 1.00786 22 3PX 0.40732 23 3PY 0.56896 24 3PZ 0.70008 25 4XX 0.01066 26 4YY -0.00019 27 4ZZ -0.01525 28 4XY 0.01066 29 4XZ 0.00434 30 4YZ 0.00338 31 3 C 1S 1.99165 32 2S 0.70981 33 2PX 0.61236 34 2PY 0.76879 35 2PZ 0.64384 36 3S 0.45719 37 3PX 0.11468 38 3PY 0.15775 39 3PZ 0.44778 40 4XX 0.01079 41 4YY 0.01114 42 4ZZ -0.02645 43 4XY 0.02000 44 4XZ 0.00854 45 4YZ 0.00868 46 4 C 1S 1.99165 47 2S 0.70982 48 2PX 0.61218 49 2PY 0.76894 50 2PZ 0.64386 51 3S 0.45721 52 3PX 0.11465 53 3PY 0.15779 54 3PZ 0.44779 55 4XX 0.01077 56 4YY 0.01117 57 4ZZ -0.02645 58 4XY 0.01998 59 4XZ 0.00855 60 4YZ 0.00867 61 5 O 1S 1.99242 62 2S 0.90339 63 2PX 0.80779 64 2PY 0.95080 65 2PZ 1.13705 66 3S 1.00783 67 3PX 0.40742 68 3PY 0.56884 69 3PZ 0.70007 70 4XX 0.01066 71 4YY -0.00018 72 4ZZ -0.01525 73 4XY 0.01065 74 4XZ 0.00434 75 4YZ 0.00338 76 6 H 1S 0.53836 77 2S 0.30525 78 7 H 1S 0.53836 79 2S 0.30525 80 8 H 1S 0.53012 81 2S 0.30450 82 9 H 1S 0.53011 83 2S 0.30450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.663744 0.253369 -0.055754 -0.055758 0.253390 0.360192 2 O 0.253369 8.187939 0.246118 -0.041515 -0.038945 -0.041526 3 C -0.055754 0.246118 4.821802 0.621782 -0.041511 0.005025 4 C -0.055758 -0.041515 0.621782 4.821813 0.246141 0.005025 5 O 0.253390 -0.038945 -0.041511 0.246141 8.187877 -0.041530 6 H 0.360192 -0.041526 0.005025 0.005025 -0.041530 0.617860 7 H 0.360192 -0.041526 0.005025 0.005025 -0.041530 -0.061084 8 H 0.006295 0.002623 -0.039748 0.373808 -0.037304 -0.000176 9 H 0.006293 -0.037290 0.373808 -0.039749 0.002622 -0.000176 7 8 9 1 C 0.360192 0.006295 0.006293 2 O -0.041526 0.002623 -0.037290 3 C 0.005025 -0.039748 0.373808 4 C 0.005025 0.373808 -0.039749 5 O -0.041530 -0.037304 0.002622 6 H -0.061084 -0.000176 -0.000176 7 H 0.617860 -0.000176 -0.000176 8 H -0.000176 0.528723 0.000581 9 H -0.000176 0.000581 0.528699 Mulliken charges: 1 1 C 0.208036 2 O -0.489248 3 C 0.063454 4 C 0.063427 5 O -0.489210 6 H 0.156390 7 H 0.156390 8 H 0.165373 9 H 0.165388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.520816 2 O -0.489248 3 C 0.228842 4 C 0.228800 5 O -0.489210 APT charges: 1 1 C -0.432394 2 O -0.381795 3 C -0.381392 4 C -0.381445 5 O -0.381699 6 H 0.423343 7 H 0.423343 8 H 0.555990 9 H 0.556048 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.414293 2 O -0.381795 3 C 0.174656 4 C 0.174545 5 O -0.381699 Electronic spatial extent (au): = 302.7844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4476 Y= 0.0003 Z= 0.0000 Tot= 0.4476 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0992 YY= -30.8896 ZZ= -29.3182 XY= 0.0030 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6698 YY= -3.1206 ZZ= -1.5492 XY= 0.0030 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4884 YYY= 0.0101 ZZZ= 0.0000 XYY= 6.8251 XXY= -0.0082 XXZ= 0.0000 XZZ= -3.9306 YZZ= -0.0017 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.3879 YYYY= -158.7097 ZZZZ= -33.6628 XXXY= -0.0130 XXXZ= 0.0000 YYYX= 0.0099 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -47.7117 XXZZ= -36.4942 YYZZ= -32.9672 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0006 N-N= 1.753572602713D+02 E-N=-9.757176801377D+02 KE= 2.646224247388D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173609 29.027873 2 O -19.173603 29.027842 3 O -10.295697 15.889686 4 O -10.236907 15.875314 5 O -10.236105 15.888009 6 O -1.090758 2.291557 7 O -1.001418 2.777707 8 O -0.765102 1.739599 9 O -0.646104 1.928467 10 O -0.612142 1.724767 11 O -0.533894 1.301968 12 O -0.501558 1.205832 13 O -0.446871 1.660457 14 O -0.436420 1.807121 15 O -0.389000 2.025594 16 O -0.355658 1.398088 17 O -0.349342 2.521880 18 O -0.340774 2.228494 19 O -0.191976 1.990957 20 V 0.037693 1.664297 21 V 0.102960 1.948533 22 V 0.114157 1.028432 23 V 0.121212 1.630016 24 V 0.146605 1.774612 25 V 0.157949 1.346995 26 V 0.166539 1.065595 27 V 0.179315 2.418951 28 V 0.324593 1.871399 29 V 0.383051 2.390256 30 V 0.480243 1.824726 31 V 0.515491 2.420092 32 V 0.522968 1.950842 33 V 0.536077 2.561988 34 V 0.583754 1.890431 35 V 0.596437 2.522647 36 V 0.622776 2.149593 37 V 0.682811 2.093332 38 V 0.734421 2.126045 39 V 0.813591 2.616001 40 V 0.820058 2.622473 41 V 0.836153 2.754872 42 V 0.874164 2.484929 43 V 0.897487 2.613354 44 V 0.969519 3.534503 45 V 0.989988 2.258594 46 V 1.026827 2.788597 47 V 1.051150 2.595890 48 V 1.069291 3.152020 49 V 1.145079 2.830100 50 V 1.202024 2.595542 51 V 1.361322 3.180907 52 V 1.393006 2.542769 53 V 1.411293 2.499968 54 V 1.450952 2.692103 55 V 1.533316 2.854799 56 V 1.578614 2.692743 57 V 1.673646 2.901669 58 V 1.714202 2.723406 59 V 1.869150 3.335157 60 V 1.906460 3.536458 61 V 1.909164 3.936457 62 V 1.939184 3.435879 63 V 1.993997 3.354920 64 V 2.036374 3.788091 65 V 2.177998 3.728989 66 V 2.178489 3.845304 67 V 2.187177 3.416242 68 V 2.214923 3.410335 69 V 2.345481 3.592806 70 V 2.384200 3.668602 71 V 2.521967 3.762764 72 V 2.528939 4.279650 73 V 2.677278 4.351531 74 V 2.706090 4.250616 75 V 2.731983 4.860141 76 V 2.824613 4.584451 77 V 2.875817 4.580930 78 V 3.087178 4.786439 79 V 3.916066 10.587119 80 V 3.976317 10.873097 81 V 4.135012 10.246006 82 V 4.296528 10.179905 83 V 4.349719 9.998689 Total kinetic energy from orbitals= 2.646224247388D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.183 -0.010 72.148 0.000 0.000 30.195 Calling FoFJK, ICntrl= 100147 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 -0.034692570 0.000011732 0.000000492 2 8 0.002192905 -0.012592945 -0.000000077 3 6 0.019670075 -0.017694722 -0.000000005 4 6 0.019656207 0.017676685 0.000000043 5 8 0.002165841 0.012601837 0.000000021 6 1 0.005466403 0.000001920 -0.005636140 7 1 0.005466661 0.000001966 0.005635685 8 1 -0.009977836 -0.000485741 -0.000000028 9 1 -0.009947685 0.000479267 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.034692570 RMS 0.010974013 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020393543 RMS 0.006502395 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00111 0.01046 0.02232 0.03156 0.07886 Eigenvalues --- 0.08192 0.10258 0.10643 0.10943 0.11444 Eigenvalues --- 0.19545 0.23871 0.24316 0.27726 0.32670 Eigenvalues --- 0.34074 0.35978 0.39188 0.40918 0.41160 Eigenvalues --- 0.53941 RFO step: Lambda=-6.99589601D-03 EMin=-1.10915056D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08473809 RMS(Int)= 0.03047607 Iteration 2 RMS(Cart)= 0.02822493 RMS(Int)= 0.00417941 Iteration 3 RMS(Cart)= 0.00082484 RMS(Int)= 0.00409897 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00409897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75653 -0.01467 0.00000 -0.05525 -0.05661 2.69992 R2 2.75634 -0.01464 0.00000 -0.05502 -0.05638 2.69996 R3 2.07398 -0.00192 0.00000 0.01083 0.01083 2.08481 R4 2.07398 -0.00191 0.00000 -0.00596 -0.00596 2.06802 R5 2.65105 -0.01020 0.00000 -0.03019 -0.02960 2.62144 R6 2.54258 -0.02039 0.00000 -0.03350 -0.03182 2.51077 R7 2.01892 0.00718 0.00000 0.01761 0.01761 2.03653 R8 2.65109 -0.01020 0.00000 -0.03025 -0.02966 2.62143 R9 2.01888 0.00720 0.00000 0.01764 0.01764 2.03652 A1 1.85387 0.00453 0.00000 0.02854 0.01570 1.86957 A2 1.89221 0.00102 0.00000 0.02291 0.02562 1.91782 A3 1.89221 0.00102 0.00000 0.02028 0.02199 1.91420 A4 1.89228 0.00102 0.00000 0.02283 0.02553 1.91781 A5 1.89228 0.00102 0.00000 0.02020 0.02191 1.91419 A6 2.03307 -0.00754 0.00000 -0.10368 -0.10375 1.92932 A7 1.85492 -0.00461 0.00000 -0.01705 -0.02897 1.82595 A8 1.93050 0.00236 0.00000 0.00282 -0.00249 1.92801 A9 1.96739 0.00579 0.00000 0.06474 0.06693 2.03432 A10 2.38530 -0.00815 0.00000 -0.06755 -0.06517 2.32012 A11 1.93058 0.00233 0.00000 0.00275 -0.00256 1.92802 A12 2.38550 -0.00816 0.00000 -0.06774 -0.06537 2.32013 A13 1.96711 0.00583 0.00000 0.06500 0.06719 2.03430 A14 1.85491 -0.00460 0.00000 -0.01705 -0.02897 1.82594 D1 0.00000 0.00000 0.00000 0.27662 0.27790 0.27790 D2 -2.03050 -0.00402 0.00000 0.22416 0.22574 -1.80477 D3 2.03050 0.00402 0.00000 0.32474 0.32371 2.35421 D4 0.00000 0.00000 0.00000 -0.27662 -0.27790 -0.27790 D5 2.03045 0.00402 0.00000 -0.22410 -0.22569 1.80477 D6 -2.03045 -0.00402 0.00000 -0.32479 -0.32377 -2.35422 D7 0.00000 0.00000 0.00000 -0.17740 -0.17482 -0.17482 D8 -3.14159 0.00000 0.00000 -0.14270 -0.13904 3.00256 D9 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D10 3.14159 0.00000 0.00000 0.04665 0.04372 -3.09787 D11 3.14159 0.00000 0.00000 -0.04665 -0.04373 3.09787 D12 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.17742 0.17483 0.17483 D14 -3.14159 0.00000 0.00000 0.14272 0.13904 -3.00255 Item Value Threshold Converged? Maximum Force 0.020394 0.000450 NO RMS Force 0.006502 0.000300 NO Maximum Displacement 0.298917 0.001800 NO RMS Displacement 0.109360 0.001200 NO Predicted change in Energy=-3.987879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.150083 0.000530 -0.029754 2 8 0 0.310660 1.149516 -0.158174 3 6 0 -0.976864 0.663855 0.017211 4 6 0 -0.976244 -0.664785 0.017215 5 8 0 0.311722 -1.149252 -0.158181 6 1 0 1.637606 0.000749 0.959915 7 1 0 1.899670 0.000880 -0.827074 8 1 0 -1.761603 -1.399220 0.089423 9 1 0 -1.762918 1.397549 0.089418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428737 0.000000 3 C 2.228477 1.387207 0.000000 4 C 2.228478 2.231271 1.328641 0.000000 5 O 1.428755 2.298768 2.231272 1.387201 0.000000 6 H 1.103233 2.081003 2.857246 2.857242 2.081011 7 H 1.094349 2.071652 3.070309 3.070311 2.071665 8 H 3.232866 3.294181 2.208463 1.077681 2.102967 9 H 3.232868 2.102985 1.077683 2.208459 3.294181 6 7 8 9 6 H 0.000000 7 H 1.806102 0.000000 8 H 3.777869 4.025564 0.000000 9 H 3.777880 4.025567 2.796769 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 -1.142904 0.000028 0.082158 2 8 0 -0.311077 -1.149372 -0.085872 3 6 0 0.983551 -0.664350 0.028295 4 6 0 0.983589 0.664291 0.028301 5 8 0 -0.311002 1.149395 -0.085876 6 1 0 -1.582982 0.000048 1.093817 7 1 0 -1.929431 0.000051 -0.678746 8 1 0 1.771851 1.398336 0.063197 9 1 0 1.771781 -1.398433 0.063188 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9285170 8.5942904 4.5371149 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 177.6927472743 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= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of dioxole B3LYP ex 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000001 -0.009202 0.000241 Ang= 1.05 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=7023223. 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) = -267.110425337 A.U. after 13 cycles NFock= 13 Conv=0.95D-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 -0.001558537 -0.000006002 -0.001841414 2 8 0.002203011 0.001391955 0.000346282 3 6 -0.000289173 0.000859850 0.000164909 4 6 -0.000288612 -0.000860628 0.000163110 5 8 0.002212124 -0.001384059 0.000347731 6 1 -0.000802441 -0.000000409 0.000550225 7 1 -0.000028267 -0.000000433 0.000070916 8 1 -0.000725355 0.000088598 0.000099098 9 1 -0.000722750 -0.000088873 0.000099144 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212124 RMS 0.000930905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002053195 RMS 0.000677567 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.78D-03 DEPred=-3.99D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 7.82D-01 DXNew= 5.0454D-01 2.3469D+00 Trust test= 9.48D-01 RLast= 7.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00132 0.01044 0.02227 0.03150 0.08130 Eigenvalues --- 0.08169 0.09599 0.10728 0.10937 0.11437 Eigenvalues --- 0.19497 0.23768 0.24388 0.26972 0.32670 Eigenvalues --- 0.34026 0.35421 0.38470 0.40912 0.41108 Eigenvalues --- 0.54324 RFO step: Lambda=-1.32393170D-03 EMin=-1.31893981D-03 I= 1 Eig= -1.32D-03 Dot1= -4.74D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.74D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.44D-05. Quartic linear search produced a step of 0.01992. Iteration 1 RMS(Cart)= 0.07782992 RMS(Int)= 0.01211512 Iteration 2 RMS(Cart)= 0.01210769 RMS(Int)= 0.00295363 Iteration 3 RMS(Cart)= 0.00008824 RMS(Int)= 0.00295228 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00295228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69992 -0.00017 -0.00113 0.00146 -0.00093 2.69899 R2 2.69996 -0.00018 -0.00112 0.00145 -0.00094 2.69902 R3 2.08481 0.00014 0.00022 0.00653 0.00675 2.09155 R4 2.06802 -0.00007 -0.00012 -0.00679 -0.00691 2.06111 R5 2.62144 0.00120 -0.00059 0.00327 0.00321 2.62466 R6 2.51077 0.00144 -0.00063 0.00598 0.00693 2.51770 R7 2.03653 0.00047 0.00035 -0.00150 -0.00114 2.03538 R8 2.62143 0.00121 -0.00059 0.00327 0.00321 2.62464 R9 2.03652 0.00047 0.00035 -0.00150 -0.00115 2.03538 A1 1.86957 0.00205 0.00031 -0.02237 -0.03090 1.83866 A2 1.91782 -0.00097 0.00051 0.00583 0.00802 1.92585 A3 1.91420 -0.00029 0.00044 0.00148 0.00448 1.91868 A4 1.91781 -0.00097 0.00051 0.00583 0.00802 1.92583 A5 1.91419 -0.00029 0.00044 0.00149 0.00449 1.91868 A6 1.92932 0.00050 -0.00207 0.00689 0.00465 1.93397 A7 1.82595 -0.00112 -0.00058 -0.01855 -0.02821 1.79774 A8 1.92801 0.00015 -0.00005 -0.00851 -0.01233 1.91569 A9 2.03432 0.00049 0.00133 -0.00171 0.00123 2.03554 A10 2.32012 -0.00064 -0.00130 0.00904 0.00941 2.32954 A11 1.92802 0.00015 -0.00005 -0.00851 -0.01232 1.91570 A12 2.32013 -0.00064 -0.00130 0.00906 0.00942 2.32956 A13 2.03430 0.00050 0.00134 -0.00174 0.00121 2.03551 A14 1.82594 -0.00112 -0.00058 -0.01856 -0.02821 1.79773 D1 0.27790 -0.00021 0.00554 0.22287 0.22725 0.50515 D2 -1.80477 0.00028 0.00450 0.22578 0.23136 -1.57341 D3 2.35421 0.00047 0.00645 0.21251 0.21734 2.57155 D4 -0.27790 0.00021 -0.00554 -0.22288 -0.22726 -0.50516 D5 1.80477 -0.00028 -0.00450 -0.22578 -0.23136 1.57341 D6 -2.35422 -0.00047 -0.00645 -0.21251 -0.21734 -2.57156 D7 -0.17482 0.00036 -0.00348 -0.14010 -0.14226 -0.31707 D8 3.00256 0.00022 -0.00277 -0.11142 -0.11348 2.88908 D9 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D10 -3.09787 -0.00021 0.00087 0.03545 0.03584 -3.06203 D11 3.09787 0.00021 -0.00087 -0.03546 -0.03585 3.06202 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D13 0.17483 -0.00037 0.00348 0.14011 0.14227 0.31710 D14 -3.00255 -0.00022 0.00277 0.11143 0.11348 -2.88907 Item Value Threshold Converged? Maximum Force 0.002053 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.260468 0.001800 NO RMS Displacement 0.087824 0.001200 NO Predicted change in Energy=-3.043603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137943 0.000522 -0.051524 2 8 0 0.304529 1.135870 -0.288776 3 6 0 -0.962611 0.665699 0.031162 4 6 0 -0.961986 -0.666609 0.031170 5 8 0 0.305577 -1.135610 -0.288786 6 1 0 1.499772 0.000679 0.994464 7 1 0 1.974806 0.000915 -0.751002 8 1 0 -1.732291 -1.408023 0.161651 9 1 0 -1.733627 1.406378 0.161642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428245 0.000000 3 C 2.204909 1.388908 0.000000 4 C 2.204904 2.226064 1.332308 0.000000 5 O 1.428258 2.271480 2.226068 1.388902 0.000000 6 H 1.106803 2.089012 2.726450 2.726438 2.089016 7 H 1.090692 2.071617 3.111613 3.111612 2.071631 8 H 3.204323 3.289820 2.215797 1.077075 2.104759 9 H 3.204338 2.104788 1.077078 2.215790 3.289823 6 7 8 9 6 H 0.000000 7 H 1.808952 0.000000 8 H 3.622741 4.069473 0.000000 9 H 3.622769 4.069486 2.814401 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 -1.124448 0.000008 0.152483 2 8 0 -0.315544 -1.135735 -0.156783 3 6 0 0.974964 -0.666165 0.050965 4 6 0 0.974972 0.666143 0.050975 5 8 0 -0.315515 1.135745 -0.156790 6 1 0 -1.393307 0.000019 1.226134 7 1 0 -2.019339 0.000012 -0.471038 8 1 0 1.754093 1.407191 0.113483 9 1 0 1.754094 -1.407210 0.113466 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9736430 8.5974558 4.6217975 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 178.1166191100 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= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of dioxole B3LYP ex 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000000 -0.008155 -0.000010 Ang= 0.93 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=7023223. 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) = -267.109540080 A.U. after 13 cycles NFock= 13 Conv=0.62D-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 -0.005484662 -0.000006392 -0.007493159 2 8 0.006410525 0.002652559 0.005579139 3 6 -0.000390133 -0.001110140 -0.001535381 4 6 -0.000392295 0.001107189 -0.001538843 5 8 0.006420745 -0.002640633 0.005581461 6 1 -0.002815905 -0.000001107 -0.000293193 7 1 -0.000513397 -0.000000748 -0.001159605 8 1 -0.001619666 0.000218209 0.000429960 9 1 -0.001615211 -0.000218937 0.000429622 ------------------------------------------------------------------- Cartesian Forces: Max 0.007493159 RMS 0.003148479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006099950 RMS 0.002018109 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 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94285. Iteration 1 RMS(Cart)= 0.07949743 RMS(Int)= 0.00671682 Iteration 2 RMS(Cart)= 0.00674447 RMS(Int)= 0.00015832 Iteration 3 RMS(Cart)= 0.00003951 RMS(Int)= 0.00015459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69899 -0.00277 0.00088 0.00000 0.00094 2.69994 R2 2.69902 -0.00278 0.00089 0.00000 0.00095 2.69997 R3 2.09155 -0.00120 -0.00636 0.00000 -0.00636 2.08519 R4 2.06111 0.00035 0.00652 0.00000 0.00652 2.06762 R5 2.62466 0.00224 -0.00303 0.00000 -0.00306 2.62160 R6 2.51770 0.00064 -0.00653 0.00000 -0.00662 2.51108 R7 2.03538 0.00106 0.00108 0.00000 0.00108 2.03646 R8 2.62464 0.00224 -0.00303 0.00000 -0.00306 2.62159 R9 2.03538 0.00106 0.00108 0.00000 0.00108 2.03646 A1 1.83866 0.00610 0.02914 0.00000 0.02960 1.86826 A2 1.92585 -0.00337 -0.00756 0.00000 -0.00767 1.91818 A3 1.91868 -0.00061 -0.00422 0.00000 -0.00435 1.91433 A4 1.92583 -0.00337 -0.00756 0.00000 -0.00767 1.91817 A5 1.91868 -0.00061 -0.00423 0.00000 -0.00435 1.91433 A6 1.93397 0.00198 -0.00438 0.00000 -0.00437 1.92960 A7 1.79774 -0.00276 0.02660 0.00000 0.02708 1.82482 A8 1.91569 0.00069 0.01162 0.00000 0.01182 1.92750 A9 2.03554 0.00095 -0.00116 0.00000 -0.00124 2.03430 A10 2.32954 -0.00156 -0.00888 0.00000 -0.00896 2.32058 A11 1.91570 0.00069 0.01162 0.00000 0.01181 1.92751 A12 2.32956 -0.00156 -0.00889 0.00000 -0.00897 2.32059 A13 2.03551 0.00095 -0.00114 0.00000 -0.00123 2.03428 A14 1.79773 -0.00276 0.02660 0.00000 0.02708 1.82481 D1 0.50515 -0.00233 -0.21426 0.00000 -0.21423 0.29091 D2 -1.57341 -0.00010 -0.21813 0.00000 -0.21820 -1.79161 D3 2.57155 0.00006 -0.20492 0.00000 -0.20484 2.36671 D4 -0.50516 0.00233 0.21427 0.00000 0.21424 -0.29092 D5 1.57341 0.00010 0.21814 0.00000 0.21820 1.79161 D6 -2.57156 -0.00006 0.20492 0.00000 0.20484 -2.36672 D7 -0.31707 0.00261 0.13413 0.00000 0.13408 -0.18299 D8 2.88908 0.00157 0.10699 0.00000 0.10697 2.99605 D9 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D10 -3.06203 -0.00144 -0.03379 0.00000 -0.03378 -3.09581 D11 3.06202 0.00144 0.03380 0.00000 0.03378 3.09580 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.31710 -0.00261 -0.13414 0.00000 -0.13409 0.18301 D14 -2.88907 -0.00157 -0.10700 0.00000 -0.10697 -2.99605 Item Value Threshold Converged? Maximum Force 0.006100 0.000450 NO RMS Force 0.002018 0.000300 NO Maximum Displacement 0.246481 0.001800 NO RMS Displacement 0.082911 0.001200 NO Predicted change in Energy=-2.829829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.149622 0.000530 -0.031056 2 8 0 0.310397 1.148968 -0.165601 3 6 0 -0.976306 0.663938 0.018010 4 6 0 -0.975685 -0.664868 0.018013 5 8 0 0.311459 -1.148705 -0.165608 6 1 0 1.630204 0.000745 0.962228 7 1 0 1.904479 0.000882 -0.823099 8 1 0 -1.760371 -1.399635 0.093559 9 1 0 -1.761687 1.397965 0.093554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428744 0.000000 3 C 2.227574 1.387289 0.000000 4 C 2.227575 2.231081 1.328807 0.000000 5 O 1.428762 2.297673 2.231082 1.387283 0.000000 6 H 1.103437 2.081419 2.850486 2.850481 2.081427 7 H 1.094140 2.071594 3.073439 3.073441 2.071607 8 H 3.231726 3.294029 2.208801 1.077647 2.103001 9 H 3.231729 2.103021 1.077649 2.208798 3.294029 6 7 8 9 6 H 0.000000 7 H 1.806272 0.000000 8 H 3.769835 4.029000 0.000000 9 H 3.769847 4.029003 2.797601 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 -1.142198 0.000027 0.086086 2 8 0 -0.311250 -1.148825 -0.089912 3 6 0 0.983218 -0.664432 0.029614 4 6 0 0.983254 0.664375 0.029620 5 8 0 -0.311177 1.148848 -0.089916 6 1 0 -1.572900 0.000046 1.101994 7 1 0 -1.935427 0.000049 -0.667524 8 1 0 1.771085 1.398754 0.066119 9 1 0 1.771018 -1.398846 0.066109 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9301116 8.5942292 4.5404171 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 177.7077806925 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= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of dioxole B3LYP ex 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000439 -0.000001 Ang= -0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000000 0.007721 0.000009 Ang= -0.88 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110427089 A.U. after 8 cycles NFock= 8 Conv=0.26D-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 -0.001814785 -0.000006027 -0.002046569 2 8 0.002404180 0.001406586 0.000494947 3 6 -0.000249460 0.000766337 0.000124014 4 6 -0.000249038 -0.000767186 0.000122119 5 8 0.002413302 -0.001398505 0.000496456 6 1 -0.000899539 -0.000000444 0.000542157 7 1 -0.000062367 -0.000000458 0.000044808 8 1 -0.000772503 0.000094630 0.000111016 9 1 -0.000769791 -0.000094934 0.000111051 ------------------------------------------------------------------- Cartesian Forces: Max 0.002413302 RMS 0.001003386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002255411 RMS 0.000725713 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 2 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.01044 0.02230 0.03150 0.08154 Eigenvalues --- 0.08167 0.09964 0.10937 0.11079 0.11437 Eigenvalues --- 0.19492 0.23758 0.24495 0.30069 0.32709 Eigenvalues --- 0.34242 0.35368 0.39328 0.40912 0.41189 Eigenvalues --- 0.54373 RFO step: Lambda=-8.93635663D-05 EMin= 2.13164944D-03 Quartic linear search produced a step of 0.02108. Iteration 1 RMS(Cart)= 0.01259430 RMS(Int)= 0.00013033 Iteration 2 RMS(Cart)= 0.00014481 RMS(Int)= 0.00003831 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69994 -0.00032 0.00000 -0.00113 -0.00114 2.69880 R2 2.69997 -0.00033 0.00000 -0.00118 -0.00118 2.69879 R3 2.08519 0.00010 0.00001 0.00107 0.00107 2.08627 R4 2.06762 -0.00008 -0.00001 -0.00133 -0.00134 2.06629 R5 2.62160 0.00122 0.00000 0.00364 0.00365 2.62525 R6 2.51108 0.00138 0.00001 0.00220 0.00221 2.51329 R7 2.03646 0.00050 0.00000 0.00138 0.00137 2.03783 R8 2.62159 0.00123 0.00000 0.00366 0.00367 2.62525 R9 2.03646 0.00051 0.00000 0.00138 0.00138 2.03783 A1 1.86826 0.00226 -0.00003 0.00551 0.00538 1.87364 A2 1.91818 -0.00107 0.00001 -0.00613 -0.00608 1.91210 A3 1.91433 -0.00032 0.00000 0.00120 0.00121 1.91553 A4 1.91817 -0.00107 0.00001 -0.00612 -0.00607 1.91210 A5 1.91433 -0.00032 0.00000 0.00121 0.00121 1.91554 A6 1.92960 0.00056 0.00001 0.00434 0.00435 1.93394 A7 1.82482 -0.00123 -0.00002 -0.00748 -0.00759 1.81723 A8 1.92750 0.00017 -0.00001 0.00046 0.00041 1.92791 A9 2.03430 0.00052 0.00000 0.00631 0.00633 2.04063 A10 2.32058 -0.00069 0.00001 -0.00686 -0.00683 2.31375 A11 1.92751 0.00017 -0.00001 0.00045 0.00040 1.92791 A12 2.32059 -0.00069 0.00001 -0.00687 -0.00684 2.31375 A13 2.03428 0.00052 0.00000 0.00633 0.00635 2.04063 A14 1.82481 -0.00122 -0.00002 -0.00747 -0.00758 1.81723 D1 0.29091 -0.00026 0.00027 0.02422 0.02452 0.31543 D2 -1.79161 0.00028 0.00028 0.03173 0.03203 -1.75958 D3 2.36671 0.00048 0.00026 0.02951 0.02977 2.39648 D4 -0.29092 0.00026 -0.00027 -0.02421 -0.02451 -0.31543 D5 1.79161 -0.00028 -0.00028 -0.03173 -0.03203 1.75958 D6 -2.36672 -0.00048 -0.00026 -0.02949 -0.02976 -2.39648 D7 -0.18299 0.00043 -0.00017 -0.01432 -0.01443 -0.19742 D8 2.99605 0.00026 -0.00014 -0.01198 -0.01207 2.98398 D9 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D10 -3.09581 -0.00025 0.00004 0.00241 0.00242 -3.09339 D11 3.09580 0.00025 -0.00004 -0.00240 -0.00241 3.09340 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 0.18301 -0.00043 0.00017 0.01429 0.01440 0.19741 D14 -2.99605 -0.00026 0.00014 0.01198 0.01206 -2.98398 Item Value Threshold Converged? Maximum Force 0.002255 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.044687 0.001800 NO RMS Displacement 0.012647 0.001200 NO Predicted change in Energy=-4.501047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147690 0.000523 -0.036824 2 8 0 0.313652 1.150758 -0.181493 3 6 0 -0.972081 0.664524 0.019509 4 6 0 -0.971460 -0.665453 0.019506 5 8 0 0.314729 -1.150486 -0.181491 6 1 0 1.606557 0.000739 0.967302 7 1 0 1.915903 0.000885 -0.814925 8 1 0 -1.760788 -1.395304 0.104205 9 1 0 -1.762091 1.393636 0.104209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428141 0.000000 3 C 2.222048 1.389221 0.000000 4 C 2.222048 2.233951 1.329977 0.000000 5 O 1.428137 2.301244 2.233952 1.389223 0.000000 6 H 1.104005 2.076987 2.826357 2.826358 2.076984 7 H 1.093432 2.071388 3.078498 3.078498 2.071388 8 H 3.229159 3.296567 2.207288 1.078376 2.109343 9 H 3.229160 2.109342 1.078376 2.207288 3.296568 6 7 8 9 6 H 0.000000 7 H 1.808875 0.000000 8 H 3.746049 4.038836 0.000000 9 H 3.746048 4.038837 2.788940 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 -1.137640 -0.000009 0.093293 2 8 0 -0.313486 -1.150625 -0.097598 3 6 0 0.981673 -0.664980 0.031432 4 6 0 0.981661 0.664997 0.031429 5 8 0 -0.313509 1.150619 -0.097596 6 1 0 -1.539839 -0.000014 1.121429 7 1 0 -1.948019 -0.000019 -0.640791 8 1 0 1.774815 1.394487 0.071992 9 1 0 1.774841 -1.394454 0.071997 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9470697 8.5652813 4.5426527 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 177.6617747791 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of dioxole B3LYP ex 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001440 -0.000019 Ang= 0.17 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=7023223. 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) = -267.110477623 A.U. after 11 cycles NFock= 11 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 -0.000203924 0.000001402 -0.000432039 2 8 0.000294275 0.000170692 0.000186847 3 6 -0.000027253 0.000027715 0.000023158 4 6 -0.000026573 -0.000028073 0.000024070 5 8 0.000292591 -0.000171442 0.000185843 6 1 -0.000306301 -0.000000005 0.000080301 7 1 -0.000016425 -0.000000193 -0.000056468 8 1 -0.000003211 -0.000014023 -0.000005802 9 1 -0.000003178 0.000013927 -0.000005910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432039 RMS 0.000153569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373609 RMS 0.000120692 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 DE= -5.05D-05 DEPred=-4.50D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.87D-02 DXNew= 8.4853D-01 2.3620D-01 Trust test= 1.12D+00 RLast= 7.87D-02 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00357 0.01043 0.02229 0.03148 0.08126 Eigenvalues --- 0.08163 0.10341 0.10936 0.11028 0.11435 Eigenvalues --- 0.19484 0.23741 0.24437 0.28891 0.32739 Eigenvalues --- 0.34127 0.35267 0.38578 0.40911 0.41306 Eigenvalues --- 0.54255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.15497350D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14901 -0.14901 Iteration 1 RMS(Cart)= 0.00190089 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69880 -0.00013 -0.00017 -0.00018 -0.00035 2.69844 R2 2.69879 -0.00013 -0.00018 -0.00016 -0.00034 2.69845 R3 2.08627 -0.00005 0.00016 -0.00025 -0.00009 2.08618 R4 2.06629 0.00003 -0.00020 0.00010 -0.00010 2.06619 R5 2.62525 0.00007 0.00054 -0.00016 0.00038 2.62563 R6 2.51329 0.00016 0.00033 -0.00007 0.00026 2.51355 R7 2.03783 0.00001 0.00020 -0.00015 0.00005 2.03789 R8 2.62525 0.00007 0.00055 -0.00017 0.00037 2.62563 R9 2.03783 0.00001 0.00021 -0.00015 0.00005 2.03789 A1 1.87364 0.00037 0.00080 0.00017 0.00096 1.87460 A2 1.91210 -0.00024 -0.00091 -0.00095 -0.00185 1.91025 A3 1.91553 -0.00004 0.00018 0.00021 0.00039 1.91593 A4 1.91210 -0.00024 -0.00090 -0.00095 -0.00185 1.91025 A5 1.91554 -0.00004 0.00018 0.00020 0.00038 1.91592 A6 1.93394 0.00019 0.00065 0.00126 0.00191 1.93586 A7 1.81723 -0.00020 -0.00113 0.00009 -0.00105 1.81617 A8 1.92791 0.00004 0.00006 0.00004 0.00009 1.92800 A9 2.04063 -0.00003 0.00094 -0.00090 0.00005 2.04068 A10 2.31375 -0.00001 -0.00102 0.00085 -0.00016 2.31359 A11 1.92791 0.00004 0.00006 0.00004 0.00009 1.92800 A12 2.31375 -0.00001 -0.00102 0.00085 -0.00016 2.31358 A13 2.04063 -0.00003 0.00095 -0.00090 0.00005 2.04068 A14 1.81723 -0.00020 -0.00113 0.00009 -0.00106 1.81617 D1 0.31543 -0.00009 0.00365 -0.00110 0.00256 0.31799 D2 -1.75958 0.00012 0.00477 0.00046 0.00524 -1.75434 D3 2.39648 0.00006 0.00444 -0.00064 0.00380 2.40029 D4 -0.31543 0.00009 -0.00365 0.00109 -0.00257 -0.31800 D5 1.75958 -0.00012 -0.00477 -0.00047 -0.00524 1.75434 D6 -2.39648 -0.00006 -0.00443 0.00062 -0.00381 -2.40029 D7 -0.19742 0.00010 -0.00215 0.00070 -0.00144 -0.19886 D8 2.98398 0.00007 -0.00180 0.00085 -0.00094 2.98304 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 -3.09339 -0.00005 0.00036 0.00025 0.00060 -3.09279 D11 3.09340 0.00005 -0.00036 -0.00026 -0.00061 3.09279 D12 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D13 0.19741 -0.00010 0.00215 -0.00068 0.00146 0.19887 D14 -2.98398 -0.00007 0.00180 -0.00085 0.00094 -2.98304 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.008541 0.001800 NO RMS Displacement 0.001902 0.001200 NO Predicted change in Energy=-1.480086D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147350 0.000526 -0.037936 2 8 0 0.314111 1.151015 -0.183345 3 6 0 -0.971413 0.664591 0.019915 4 6 0 -0.970791 -0.665521 0.019915 5 8 0 0.315185 -1.150743 -0.183349 6 1 0 1.602038 0.000737 0.968037 7 1 0 1.917258 0.000885 -0.814288 8 1 0 -1.760161 -1.395263 0.105525 9 1 0 -1.761464 1.393595 0.105525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427955 0.000000 3 C 2.221146 1.389423 0.000000 4 C 2.221146 2.234299 1.330113 0.000000 5 O 1.427958 2.301759 2.234299 1.389422 0.000000 6 H 1.103958 2.075470 2.821753 2.821752 2.075472 7 H 1.093380 2.071465 3.079094 3.079094 2.071465 8 H 3.228379 3.296905 2.207363 1.078405 2.109573 9 H 3.228378 2.109574 1.078405 2.207363 3.296905 6 7 8 9 6 H 0.000000 7 H 1.809986 0.000000 8 H 3.741273 4.039640 0.000000 9 H 3.741274 4.039640 2.788858 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 -1.136930 0.000005 0.094004 2 8 0 -0.313823 -1.150877 -0.098404 3 6 0 0.981390 -0.665061 0.031597 4 6 0 0.981397 0.665051 0.031599 5 8 0 -0.313810 1.150881 -0.098406 6 1 0 -1.533824 0.000008 1.124149 7 1 0 -1.949634 0.000011 -0.637426 8 1 0 1.774696 1.394420 0.072278 9 1 0 1.774681 -1.394439 0.072274 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518920 8.5609873 4.5433968 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 177.6657158439 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of dioxole B3LYP ex 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000243 0.000007 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110479140 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 -0.000016918 -0.000000961 -0.000028402 2 8 0.000000042 0.000026366 0.000014509 3 6 0.000005320 0.000003447 0.000000321 4 6 0.000004705 -0.000003247 -0.000000179 5 8 0.000001338 -0.000025597 0.000015136 6 1 -0.000007193 -0.000000106 0.000001140 7 1 0.000000209 0.000000099 0.000003260 8 1 0.000006235 0.000001460 -0.000002932 9 1 0.000006264 -0.000001461 -0.000002853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028402 RMS 0.000010752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024940 RMS 0.000008357 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 DE= -1.52D-06 DEPred=-1.48D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2641D-02 Trust test= 1.03D+00 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00386 0.01043 0.02224 0.03148 0.08128 Eigenvalues --- 0.08163 0.10379 0.10712 0.10936 0.11435 Eigenvalues --- 0.19484 0.23740 0.24389 0.28587 0.32740 Eigenvalues --- 0.34160 0.35256 0.38429 0.40911 0.41249 Eigenvalues --- 0.54012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05104 -0.05729 0.00624 Iteration 1 RMS(Cart)= 0.00019508 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69844 0.00001 -0.00001 0.00006 0.00005 2.69849 R2 2.69845 0.00000 -0.00001 0.00005 0.00004 2.69849 R3 2.08618 0.00000 -0.00001 -0.00001 -0.00002 2.08616 R4 2.06619 0.00000 0.00000 0.00000 0.00000 2.06619 R5 2.62563 -0.00001 0.00000 -0.00003 -0.00003 2.62560 R6 2.51355 0.00001 0.00000 0.00000 0.00000 2.51355 R7 2.03789 -0.00001 -0.00001 -0.00001 -0.00002 2.03787 R8 2.62563 -0.00001 0.00000 -0.00002 -0.00003 2.62560 R9 2.03789 -0.00001 -0.00001 -0.00001 -0.00002 2.03787 A1 1.87460 0.00002 0.00002 0.00008 0.00010 1.87470 A2 1.91025 -0.00001 -0.00006 0.00000 -0.00006 1.91019 A3 1.91593 0.00000 0.00001 0.00000 0.00001 1.91594 A4 1.91025 -0.00001 -0.00006 0.00000 -0.00006 1.91019 A5 1.91592 0.00000 0.00001 0.00001 0.00002 1.91594 A6 1.93586 0.00000 0.00007 -0.00008 -0.00001 1.93585 A7 1.81617 -0.00002 -0.00001 0.00001 0.00000 1.81618 A8 1.92800 0.00001 0.00000 0.00005 0.00005 1.92805 A9 2.04068 -0.00001 -0.00004 -0.00002 -0.00006 2.04062 A10 2.31359 0.00000 0.00003 -0.00003 0.00000 2.31359 A11 1.92800 0.00001 0.00000 0.00005 0.00005 1.92805 A12 2.31358 0.00000 0.00003 -0.00003 0.00001 2.31359 A13 2.04068 -0.00001 -0.00004 -0.00002 -0.00006 2.04062 A14 1.81617 -0.00002 -0.00001 0.00001 0.00001 1.81618 D1 0.31799 -0.00001 -0.00002 -0.00051 -0.00053 0.31746 D2 -1.75434 0.00000 0.00007 -0.00055 -0.00049 -1.75483 D3 2.40029 0.00001 0.00001 -0.00045 -0.00044 2.39984 D4 -0.31800 0.00001 0.00002 0.00051 0.00053 -0.31746 D5 1.75434 0.00000 -0.00007 0.00056 0.00049 1.75483 D6 -2.40029 0.00000 -0.00001 0.00046 0.00045 -2.39984 D7 -0.19886 0.00001 0.00002 0.00032 0.00033 -0.19853 D8 2.98304 0.00001 0.00003 0.00032 0.00034 2.98338 D9 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D10 -3.09279 0.00000 0.00002 0.00000 0.00001 -3.09278 D11 3.09279 0.00000 -0.00002 0.00001 -0.00001 3.09278 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.19887 -0.00001 -0.00002 -0.00032 -0.00034 0.19853 D14 -2.98304 -0.00001 -0.00003 -0.00032 -0.00034 -2.98339 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000572 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-8.764576D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.428 -DE/DX = 0.0 ! ! R2 R(1,5) 1.428 -DE/DX = 0.0 ! ! R3 R(1,6) 1.104 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3894 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3301 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0784 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3894 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0784 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.4066 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.4493 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7745 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.4492 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7743 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.9164 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.0592 -DE/DX = 0.0 ! ! A8 A(2,3,4) 110.4664 -DE/DX = 0.0 ! ! A9 A(2,3,9) 116.9221 -DE/DX = 0.0 ! ! A10 A(4,3,9) 132.5587 -DE/DX = 0.0 ! ! A11 A(3,4,5) 110.4665 -DE/DX = 0.0 ! ! A12 A(3,4,8) 132.5586 -DE/DX = 0.0 ! ! A13 A(5,4,8) 116.9221 -DE/DX = 0.0 ! ! A14 A(1,5,4) 104.0591 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 18.2198 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -100.5163 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 137.5262 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) -18.2199 -DE/DX = 0.0 ! ! D5 D(6,1,5,4) 100.5162 -DE/DX = 0.0 ! ! D6 D(7,1,5,4) -137.5265 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -11.394 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) 170.9157 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -0.0002 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -177.2037 -DE/DX = 0.0 ! ! D11 D(9,3,4,5) 177.2036 -DE/DX = 0.0 ! ! D12 D(9,3,4,8) 0.0001 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) 11.3943 -DE/DX = 0.0 ! ! D14 D(8,4,5,1) -170.9157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147350 0.000526 -0.037936 2 8 0 0.314111 1.151015 -0.183345 3 6 0 -0.971413 0.664591 0.019915 4 6 0 -0.970791 -0.665521 0.019915 5 8 0 0.315185 -1.150743 -0.183349 6 1 0 1.602038 0.000737 0.968037 7 1 0 1.917258 0.000885 -0.814288 8 1 0 -1.760161 -1.395263 0.105525 9 1 0 -1.761464 1.393595 0.105525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427955 0.000000 3 C 2.221146 1.389423 0.000000 4 C 2.221146 2.234299 1.330113 0.000000 5 O 1.427958 2.301759 2.234299 1.389422 0.000000 6 H 1.103958 2.075470 2.821753 2.821752 2.075472 7 H 1.093380 2.071465 3.079094 3.079094 2.071465 8 H 3.228379 3.296905 2.207363 1.078405 2.109573 9 H 3.228378 2.109574 1.078405 2.207363 3.296905 6 7 8 9 6 H 0.000000 7 H 1.809986 0.000000 8 H 3.741273 4.039640 0.000000 9 H 3.741274 4.039640 2.788858 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 -1.136930 0.000005 0.094004 2 8 0 -0.313823 -1.150877 -0.098404 3 6 0 0.981390 -0.665061 0.031597 4 6 0 0.981397 0.665051 0.031599 5 8 0 -0.313810 1.150881 -0.098406 6 1 0 -1.533824 0.000008 1.124149 7 1 0 -1.949634 0.000011 -0.637426 8 1 0 1.774696 1.394420 0.072278 9 1 0 1.774681 -1.394439 0.072274 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518920 8.5609873 4.5433968 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61311 Alpha occ. eigenvalues -- -0.53938 -0.50519 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36716 -0.35246 -0.33766 -0.19595 Alpha virt. eigenvalues -- 0.03793 0.11563 0.11925 0.13058 0.14112 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19475 0.32415 0.39149 Alpha virt. eigenvalues -- 0.48285 0.51816 0.53324 0.54518 0.58043 Alpha virt. eigenvalues -- 0.60432 0.62295 0.66866 0.72946 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83258 0.86841 0.89891 0.96005 Alpha virt. eigenvalues -- 1.00705 1.03438 1.05746 1.05964 1.15370 Alpha virt. eigenvalues -- 1.21343 1.28694 1.39387 1.44126 1.45456 Alpha virt. eigenvalues -- 1.51819 1.57128 1.68535 1.71650 1.86107 Alpha virt. eigenvalues -- 1.91139 1.93713 1.97943 1.99324 2.06413 Alpha virt. eigenvalues -- 2.14232 2.18733 2.24277 2.26761 2.37801 Alpha virt. eigenvalues -- 2.42048 2.52254 2.55130 2.68963 2.71576 Alpha virt. eigenvalues -- 2.72855 2.86868 2.90456 3.10260 3.91128 Alpha virt. eigenvalues -- 4.02930 4.14596 4.29393 4.33727 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00000 0.00036 0.04864 -0.00046 0.00000 3 2PX 0.00000 0.00027 0.00103 0.00016 0.00000 4 2PY 0.00042 0.00000 0.00000 0.00000 0.00001 5 2PZ 0.00000 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00002 -0.00281 -0.01356 0.00268 0.00000 7 3PX -0.00001 -0.00076 -0.00059 0.00191 0.00000 8 3PY -0.00119 0.00001 0.00000 0.00000 0.00029 9 3PZ 0.00000 0.00036 -0.00044 0.00031 0.00000 10 4XX 0.00000 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00000 0.00038 -0.00873 0.00005 0.00000 12 4ZZ 0.00000 0.00004 -0.00882 -0.00011 0.00000 13 4XY 0.00019 0.00000 0.00000 0.00000 -0.00007 14 4XZ 0.00000 -0.00004 0.00000 -0.00008 0.00000 15 4YZ -0.00006 0.00000 0.00000 0.00000 -0.00003 16 2 O 1S -0.69641 0.70747 -0.00007 0.00004 -0.00005 17 2S -0.01804 0.01844 0.00000 0.00043 0.00011 18 2PX -0.00022 0.00020 0.00010 -0.00003 -0.00003 19 2PY -0.00064 0.00062 0.00001 0.00007 -0.00003 20 2PZ -0.00011 0.00013 -0.00001 0.00004 -0.00001 21 3S -0.00929 0.00896 0.00124 -0.00178 0.00048 22 3PX -0.00026 0.00011 -0.00058 -0.00030 -0.00073 23 3PY -0.00024 0.00032 -0.00046 -0.00099 -0.00019 24 3PZ -0.00010 0.00001 0.00001 -0.00034 -0.00005 25 4XX 0.00575 -0.00582 -0.00023 -0.00019 -0.00051 26 4YY 0.00575 -0.00588 -0.00054 0.00014 -0.00013 27 4ZZ 0.00573 -0.00576 0.00010 0.00040 0.00020 28 4XY -0.00002 0.00000 0.00024 -0.00011 -0.00028 29 4XZ 0.00001 0.00001 0.00002 -0.00005 -0.00009 30 4YZ 0.00001 -0.00002 -0.00011 -0.00010 -0.00004 31 3 C 1S -0.00001 -0.00001 -0.00010 0.70177 0.70219 32 2S -0.00017 0.00023 -0.00034 0.03426 0.03497 33 2PX 0.00029 -0.00020 -0.00006 -0.00078 -0.00077 34 2PY 0.00007 -0.00014 -0.00015 -0.00042 0.00010 35 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 36 3S 0.00174 -0.00118 0.00055 -0.00468 -0.01147 37 3PX -0.00161 0.00044 -0.00114 0.00018 -0.00014 38 3PY -0.00015 0.00051 0.00080 0.00011 -0.00280 39 3PZ -0.00015 0.00009 0.00001 -0.00005 0.00001 40 4XX -0.00012 0.00005 0.00018 -0.00652 -0.00617 41 4YY -0.00014 -0.00002 -0.00001 -0.00659 -0.00628 42 4ZZ -0.00003 -0.00001 -0.00012 -0.00696 -0.00680 43 4XY -0.00004 0.00010 -0.00002 0.00002 -0.00004 44 4XZ -0.00001 0.00000 -0.00001 0.00005 0.00006 45 4YZ -0.00001 0.00001 0.00001 -0.00001 0.00001 46 4 C 1S 0.00001 -0.00001 -0.00010 0.70185 -0.70211 47 2S 0.00017 0.00023 -0.00034 0.03427 -0.03497 48 2PX -0.00030 -0.00020 -0.00006 -0.00078 0.00077 49 2PY 0.00008 0.00013 0.00015 0.00042 0.00010 50 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 51 3S -0.00176 -0.00115 0.00055 -0.00469 0.01147 52 3PX 0.00162 0.00041 -0.00114 0.00018 0.00014 53 3PY -0.00016 -0.00050 -0.00080 -0.00011 -0.00280 54 3PZ 0.00015 0.00009 0.00001 -0.00005 -0.00001 55 4XX 0.00012 0.00005 0.00018 -0.00652 0.00617 56 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 57 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00680 58 4XY -0.00004 -0.00010 0.00002 -0.00002 -0.00004 59 4XZ 0.00001 0.00000 -0.00001 0.00005 -0.00006 60 4YZ -0.00001 -0.00001 -0.00001 0.00001 0.00001 61 5 O 1S 0.70745 0.69643 -0.00007 0.00004 0.00005 62 2S 0.01833 0.01816 0.00000 0.00043 -0.00011 63 2PX 0.00022 0.00020 0.00010 -0.00003 0.00003 64 2PY -0.00065 -0.00061 -0.00001 -0.00007 -0.00003 65 2PZ 0.00012 0.00013 -0.00001 0.00004 0.00001 66 3S 0.00943 0.00881 0.00124 -0.00178 -0.00048 67 3PX 0.00026 0.00010 -0.00058 -0.00030 0.00073 68 3PY -0.00025 -0.00032 0.00046 0.00099 -0.00019 69 3PZ 0.00010 0.00001 0.00001 -0.00034 0.00005 70 4XX -0.00584 -0.00573 -0.00023 -0.00019 0.00051 71 4YY -0.00584 -0.00579 -0.00054 0.00014 0.00013 72 4ZZ -0.00582 -0.00567 0.00010 0.00040 -0.00020 73 4XY -0.00002 0.00000 -0.00024 0.00011 -0.00028 74 4XZ -0.00001 0.00002 0.00002 -0.00005 0.00009 75 4YZ 0.00001 0.00002 0.00011 0.00010 -0.00004 76 6 H 1S 0.00000 0.00013 -0.00007 -0.00024 0.00000 77 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 78 7 H 1S 0.00000 0.00017 -0.00019 -0.00001 0.00000 79 2S 0.00000 0.00014 0.00235 0.00035 0.00000 80 8 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 81 2S -0.00027 0.00012 0.00066 0.00115 -0.00120 82 9 H 1S 0.00001 0.00012 0.00008 -0.00043 -0.00031 83 2S 0.00027 0.00011 0.00066 0.00115 0.00121 6 7 8 9 10 O O O O O Eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61311 1 1 C 1S -0.08252 0.00000 0.11309 -0.12825 0.00000 2 2S 0.15889 0.00000 -0.23777 0.26937 0.00000 3 2PX 0.08472 0.00000 0.01020 -0.08640 0.00000 4 2PY 0.00000 0.12692 0.00000 0.00000 0.21808 5 2PZ -0.01570 0.00000 0.01366 0.02189 0.00000 6 3S 0.02885 0.00000 -0.16662 0.25462 0.00000 7 3PX -0.01160 0.00000 0.01386 -0.03058 0.00000 8 3PY 0.00000 0.00553 0.00000 0.00000 0.05635 9 3PZ 0.00606 0.00000 -0.00130 0.01581 0.00000 10 4XX 0.00705 0.00000 0.00797 -0.00234 0.00000 11 4YY 0.00720 0.00000 -0.00380 -0.01343 0.00000 12 4ZZ -0.00951 0.00000 0.00174 0.00543 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 -0.00516 0.00000 0.00000 -0.00691 16 2 O 1S -0.13024 0.15216 0.02056 0.07081 0.02781 17 2S 0.28295 -0.33477 -0.04955 -0.16679 -0.06556 18 2PX 0.02428 -0.03384 0.15633 -0.11048 0.25311 19 2PY 0.08771 -0.06199 -0.03181 0.08970 -0.05713 20 2PZ 0.01465 -0.01594 -0.00377 0.01789 -0.00518 21 3S 0.28212 -0.35684 -0.05032 -0.21266 -0.08218 22 3PX 0.00836 -0.02416 0.07409 -0.04203 0.12091 23 3PY 0.05239 -0.03823 -0.01263 0.05057 -0.02369 24 3PZ 0.00754 -0.00902 -0.00104 0.00868 -0.00154 25 4XX 0.00331 -0.00485 0.00584 -0.00031 0.00922 26 4YY 0.00783 0.00003 -0.00574 0.01011 -0.00422 27 4ZZ -0.00903 0.00860 -0.00150 -0.00075 -0.00040 28 4XY -0.00045 -0.00172 0.01558 -0.00323 0.01033 29 4XZ 0.00036 -0.00079 0.00265 -0.00075 0.00301 30 4YZ 0.00308 -0.00234 -0.00087 0.00284 -0.00084 31 3 C 1S -0.05891 0.04449 -0.13165 -0.06783 -0.09895 32 2S 0.10884 -0.08521 0.26497 0.13718 0.20542 33 2PX -0.07564 0.07491 0.00343 0.11508 0.00284 34 2PY 0.00970 0.04792 0.08114 0.16431 -0.14875 35 2PZ -0.00608 0.00655 -0.00351 0.01960 -0.00552 36 3S 0.03816 0.01287 0.17512 0.10885 0.17890 37 3PX 0.00535 -0.03691 0.01209 0.03221 0.02018 38 3PY -0.00230 0.02735 0.00854 0.02790 -0.03955 39 3PZ 0.00109 -0.00276 0.00093 0.00669 0.00049 40 4XX 0.01170 -0.01443 -0.00542 -0.01368 0.00550 41 4YY -0.00128 0.00834 0.00771 0.00668 -0.00350 42 4ZZ -0.00926 0.00680 -0.01406 -0.00432 -0.01076 43 4XY 0.00253 -0.00746 -0.00279 -0.01215 -0.00199 44 4XZ 0.00172 -0.00202 0.00112 -0.00267 0.00225 45 4YZ 0.00059 -0.00085 0.00018 -0.00064 0.00082 46 4 C 1S -0.05891 -0.04449 -0.13165 -0.06783 0.09895 47 2S 0.10884 0.08521 0.26497 0.13718 -0.20542 48 2PX -0.07564 -0.07491 0.00343 0.11508 -0.00285 49 2PY -0.00970 0.04792 -0.08114 -0.16431 -0.14875 50 2PZ -0.00608 -0.00655 -0.00351 0.01960 0.00552 51 3S 0.03816 -0.01287 0.17512 0.10886 -0.17890 52 3PX 0.00535 0.03691 0.01209 0.03221 -0.02018 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0.00003 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.22357 77 2S 0.12288 0.20442 78 7 H 1S -0.00069 -0.01206 0.22294 79 2S -0.01114 -0.04312 0.11008 0.15021 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.21353 81 2S 0.00000 -0.00004 0.00000 -0.00019 0.09843 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00004 0.00000 -0.00019 0.00002 81 82 83 81 2S 0.11909 82 9 H 1S 0.00002 0.21353 83 2S 0.00089 0.09843 0.11909 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71050 3 2PX 0.67260 4 2PY 0.53052 5 2PZ 0.77997 6 3S 0.45824 7 3PX 0.18294 8 3PY 0.09874 9 3PZ 0.29799 10 4XX 0.00609 11 4YY 0.00369 12 4ZZ 0.00871 13 4XY 0.02469 14 4XZ 0.02007 15 4YZ 0.01139 16 2 O 1S 1.99238 17 2S 0.90235 18 2PX 0.81762 19 2PY 0.96242 20 2PZ 1.13053 21 3S 1.00045 22 3PX 0.40390 23 3PY 0.56004 24 3PZ 0.68727 25 4XX 0.01030 26 4YY -0.00009 27 4ZZ -0.01417 28 4XY 0.01075 29 4XZ 0.00485 30 4YZ 0.00407 31 3 C 1S 1.99165 32 2S 0.70770 33 2PX 0.62553 34 2PY 0.77080 35 2PZ 0.64299 36 3S 0.44914 37 3PX 0.11665 38 3PY 0.16230 39 3PZ 0.43842 40 4XX 0.01376 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02045 44 4XZ 0.00897 45 4YZ 0.00898 46 4 C 1S 1.99165 47 2S 0.70770 48 2PX 0.62553 49 2PY 0.77080 50 2PZ 0.64299 51 3S 0.44914 52 3PX 0.11665 53 3PY 0.16230 54 3PZ 0.43842 55 4XX 0.01376 56 4YY 0.00874 57 4ZZ -0.02627 58 4XY 0.02045 59 4XZ 0.00897 60 4YZ 0.00898 61 5 O 1S 1.99238 62 2S 0.90235 63 2PX 0.81762 64 2PY 0.96242 65 2PZ 1.13053 66 3S 1.00045 67 3PX 0.40390 68 3PY 0.56004 69 3PZ 0.68727 70 4XX 0.01030 71 4YY -0.00009 72 4ZZ -0.01417 73 4XY 0.01075 74 4XZ 0.00485 75 4YZ 0.00407 76 6 H 1S 0.53981 77 2S 0.32561 78 7 H 1S 0.53975 79 2S 0.30148 80 8 H 1S 0.52714 81 2S 0.30800 82 9 H 1S 0.52714 83 2S 0.30800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655098 0.264435 -0.060698 -0.060698 0.264434 0.352094 2 O 0.264435 8.165788 0.249822 -0.046109 -0.042714 -0.054148 3 C -0.060698 0.249822 4.824637 0.629335 -0.046109 0.007496 4 C -0.060698 -0.046109 0.629335 4.824637 0.249822 0.007496 5 O 0.264434 -0.042714 -0.046109 0.249822 8.165790 -0.054148 6 H 0.352094 -0.054148 0.007496 0.007496 -0.054148 0.673746 7 H 0.370665 -0.032249 0.004577 0.004577 -0.032249 -0.067011 8 H 0.006378 0.002674 -0.041801 0.372550 -0.034815 -0.000051 9 H 0.006378 -0.034815 0.372550 -0.041801 0.002674 -0.000051 7 8 9 1 C 0.370665 0.006378 0.006378 2 O -0.032249 0.002674 -0.034815 3 C 0.004577 -0.041801 0.372550 4 C 0.004577 0.372550 -0.041801 5 O -0.032249 -0.034815 0.002674 6 H -0.067011 -0.000051 -0.000051 7 H 0.593313 -0.000197 -0.000197 8 H -0.000197 0.529476 0.000925 9 H -0.000197 0.000925 0.529476 Mulliken charges: 1 1 C 0.201914 2 O -0.472683 3 C 0.060191 4 C 0.060191 5 O -0.472684 6 H 0.134576 7 H 0.158773 8 H 0.164861 9 H 0.164861 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495264 2 O -0.472683 3 C 0.225052 4 C 0.225052 5 O -0.472684 Electronic spatial extent (au): = 296.4227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5948 Y= 0.0000 Z= 0.3886 Tot= 0.7105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0477 YY= -30.8547 ZZ= -29.5575 XY= 0.0000 XZ= 0.1002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7723 YY= -3.0347 ZZ= -1.7376 XY= 0.0000 XZ= 0.1002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1025 YYY= -0.0001 ZZZ= -0.8365 XYY= 6.3068 XXY= 0.0001 XXZ= -0.3972 XZZ= -3.2708 YZZ= 0.0000 YYZ= 0.3648 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6458 YYYY= -155.0272 ZZZZ= -35.1813 XXXY= 0.0001 XXXZ= 3.0467 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -0.1111 ZZZY= 0.0000 XXYY= -46.7595 XXZZ= -36.6569 YYZZ= -32.2950 XXYZ= 0.0000 YYXZ= 0.0878 ZZXY= 0.0000 N-N= 1.776657158439D+02 E-N=-9.803371358157D+02 KE= 2.647883788675D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176759 29.026881 2 O -19.176755 29.027151 3 O -10.292830 15.888546 4 O -10.235177 15.873855 5 O -10.234276 15.887497 6 O -1.109335 2.289649 7 O -1.013645 2.786256 8 O -0.769481 1.767362 9 O -0.650070 1.926296 10 O -0.613112 1.765177 11 O -0.539380 1.341851 12 O -0.505187 1.277554 13 O -0.452074 1.631086 14 O -0.441426 1.749573 15 O -0.388712 2.034729 16 O -0.367161 2.411807 17 O -0.352457 1.370683 18 O -0.337658 2.362522 19 O -0.195950 1.975716 20 V 0.037932 1.654269 21 V 0.115629 1.810999 22 V 0.119248 1.063262 23 V 0.130577 1.302890 24 V 0.141120 1.851253 25 V 0.166525 1.457645 26 V 0.166782 1.208991 27 V 0.194754 2.514270 28 V 0.324149 1.770345 29 V 0.391491 2.409933 30 V 0.482847 1.804332 31 V 0.518161 2.099533 32 V 0.533244 2.400645 33 V 0.545181 2.660686 34 V 0.580426 1.856020 35 V 0.604315 2.567942 36 V 0.622945 2.168008 37 V 0.668661 2.012099 38 V 0.729464 2.130257 39 V 0.809664 2.683179 40 V 0.827838 2.796740 41 V 0.832577 2.634233 42 V 0.868413 2.432573 43 V 0.898914 2.691979 44 V 0.960046 3.301073 45 V 1.007054 2.498209 46 V 1.034376 2.498317 47 V 1.057456 3.079175 48 V 1.059637 2.787664 49 V 1.153704 2.738243 50 V 1.213433 2.662110 51 V 1.286941 3.091415 52 V 1.393871 2.491828 53 V 1.441259 2.704922 54 V 1.454559 2.736966 55 V 1.518189 2.852382 56 V 1.571282 2.712107 57 V 1.685346 2.815635 58 V 1.716502 2.747385 59 V 1.861066 3.318523 60 V 1.911387 3.617723 61 V 1.937133 3.621357 62 V 1.979434 3.841166 63 V 1.993239 3.554529 64 V 2.064133 3.604820 65 V 2.142324 3.557192 66 V 2.187326 3.889666 67 V 2.242770 3.531717 68 V 2.267611 3.591449 69 V 2.378014 3.637192 70 V 2.420479 3.728393 71 V 2.522539 3.775772 72 V 2.551302 4.350354 73 V 2.689627 4.423649 74 V 2.715765 4.283673 75 V 2.728549 4.876710 76 V 2.868680 4.609232 77 V 2.904558 4.699988 78 V 3.102595 4.776995 79 V 3.911285 10.626545 80 V 4.029302 11.035453 81 V 4.145960 10.298643 82 V 4.293934 10.139550 83 V 4.337274 10.004330 Total kinetic energy from orbitals= 2.647883788675D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|6-31G(d)|C3H4O2|JJR115|19-F eb-2018|0||# opt=calcfc freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultrafine pop=full||Optimisation of dioxole B3LYP ex 2|| 0,1|C,1.1473504974,0.0005259716,-0.0379362157|O,0.3141110971,1.1510151 385,-0.1833446304|C,-0.9714132239,0.664591253,0.0199148401|C,-0.970791 2565,-0.6655211041,0.0199152044|O,0.3151850939,-1.1507434492,-0.183348 8898|H,1.6020375986,0.000736568,0.968037395|H,1.9172575979,0.000884984 2,-0.8142881085|H,-1.7601612129,-1.395262615,0.1055246438|H,-1.7614641 916,1.3935952531,0.1055247612||Version=EM64W-G09RevD.01|State=1-A|HF=- 267.1104791|RMSD=6.959e-009|RMSF=1.075e-005|Dipole=-0.224969,-0.000103 4,0.1659087|Quadrupole=3.5240386,-2.2562113,-1.2678273,0.0027011,-0.34 8125,-0.0001686|PG=C01 [X(C3H4O2)]||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 19:13:42 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of dioxole B3LYP ex 2.chk" ---------------------------------- Optimisation of dioxole B3LYP ex 2 ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1473504974,0.0005259716,-0.0379362157 O,0,0.3141110971,1.1510151385,-0.1833446304 C,0,-0.9714132239,0.664591253,0.0199148401 C,0,-0.9707912565,-0.6655211041,0.0199152044 O,0,0.3151850939,-1.1507434492,-0.1833488898 H,0,1.6020375986,0.000736568,0.968037395 H,0,1.9172575979,0.0008849842,-0.8142881085 H,0,-1.7601612129,-1.395262615,0.1055246438 H,0,-1.7614641916,1.3935952531,0.1055247612 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.428 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.428 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.104 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0934 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3894 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3301 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0784 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3894 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0784 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 107.4066 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.4493 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.7745 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 109.4492 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 109.7743 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 110.9164 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 104.0592 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 110.4664 calculate D2E/DX2 analytically ! ! A9 A(2,3,9) 116.9221 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 132.5587 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 110.4665 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 132.5586 calculate D2E/DX2 analytically ! ! A13 A(5,4,8) 116.9221 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 104.0591 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 18.2198 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,3) -100.5163 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 137.5262 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) -18.2199 calculate D2E/DX2 analytically ! ! D5 D(6,1,5,4) 100.5162 calculate D2E/DX2 analytically ! ! D6 D(7,1,5,4) -137.5265 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -11.394 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,9) 170.9157 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) -0.0002 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) -177.2037 calculate D2E/DX2 analytically ! ! D11 D(9,3,4,5) 177.2036 calculate D2E/DX2 analytically ! ! D12 D(9,3,4,8) 0.0001 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,1) 11.3943 calculate D2E/DX2 analytically ! ! D14 D(8,4,5,1) -170.9157 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 1.147350 0.000526 -0.037936 2 8 0 0.314111 1.151015 -0.183345 3 6 0 -0.971413 0.664591 0.019915 4 6 0 -0.970791 -0.665521 0.019915 5 8 0 0.315185 -1.150743 -0.183349 6 1 0 1.602038 0.000737 0.968037 7 1 0 1.917258 0.000885 -0.814288 8 1 0 -1.760161 -1.395263 0.105525 9 1 0 -1.761464 1.393595 0.105525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427955 0.000000 3 C 2.221146 1.389423 0.000000 4 C 2.221146 2.234299 1.330113 0.000000 5 O 1.427958 2.301759 2.234299 1.389422 0.000000 6 H 1.103958 2.075470 2.821753 2.821752 2.075472 7 H 1.093380 2.071465 3.079094 3.079094 2.071465 8 H 3.228379 3.296905 2.207363 1.078405 2.109573 9 H 3.228378 2.109574 1.078405 2.207363 3.296905 6 7 8 9 6 H 0.000000 7 H 1.809986 0.000000 8 H 3.741273 4.039640 0.000000 9 H 3.741274 4.039640 2.788858 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 -1.136930 0.000005 0.094004 2 8 0 -0.313823 -1.150877 -0.098404 3 6 0 0.981390 -0.665061 0.031597 4 6 0 0.981397 0.665051 0.031599 5 8 0 -0.313810 1.150881 -0.098406 6 1 0 -1.533824 0.000008 1.124149 7 1 0 -1.949634 0.000011 -0.637426 8 1 0 1.774696 1.394420 0.072278 9 1 0 1.774681 -1.394439 0.072274 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518920 8.5609873 4.5433968 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.148486531924 0.000009479736 0.177642556609 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 -2.148486531924 0.000009479736 0.177642556609 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 -2.148486531924 0.000009479736 0.177642556609 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.148486531924 0.000009479736 0.177642556609 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -0.593039657560 -2.174843213690 -0.185957450113 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 O2 Shell 6 SP 3 bf 17 - 20 -0.593039657560 -2.174843213690 -0.185957450113 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 O2 Shell 7 SP 1 bf 21 - 24 -0.593039657560 -2.174843213690 -0.185957450113 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -0.593039657560 -2.174843213690 -0.185957450113 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.854558860234 -1.256783770304 0.059710199714 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 1.854558860234 -1.256783770304 0.059710199714 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 1.854558860234 -1.256783770304 0.059710199714 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.854558860234 -1.256783770304 0.059710199714 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.854571328452 1.256764585431 0.059714295655 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.854571328452 1.256764585431 0.059714295655 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.854571328452 1.256764585431 0.059714295655 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.854571328452 1.256764585431 0.059714295655 0.8000000000D+00 0.1000000000D+01 Atom O5 Shell 17 S 6 bf 61 - 61 -0.593014233112 2.174850614406 -0.185959835946 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 O5 Shell 18 SP 3 bf 62 - 65 -0.593014233112 2.174850614406 -0.185959835946 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 O5 Shell 19 SP 1 bf 66 - 69 -0.593014233112 2.174850614406 -0.185959835946 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 20 D 1 bf 70 - 75 -0.593014233112 2.174850614406 -0.185959835946 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -2.898506872824 0.000014361427 2.124334486660 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -2.898506872824 0.000014361427 2.124334486660 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -3.684275091089 0.000020838067 -1.204561385619 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -3.684275091089 0.000020838067 -1.204561385619 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 3.353689641268 2.635070997394 0.136584841226 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 3.353689641268 2.635070997394 0.136584841226 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 3.353661507458 -2.635107171797 0.136578034330 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 3.353661507458 -2.635107171797 0.136578034330 0.1612777588D+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 177.6657158439 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of dioxole B3LYP ex 2.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=7023223. 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) = -267.110479140 A.U. after 1 cycles NFock= 1 Conv=0.62D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.20D-07 1.62D-04. 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= 3.70D-13 1.15D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 3.14D-16 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.86D-15 Solved reduced A of dimension 157 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61311 Alpha occ. eigenvalues -- -0.53938 -0.50519 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36716 -0.35246 -0.33766 -0.19595 Alpha virt. eigenvalues -- 0.03793 0.11563 0.11925 0.13058 0.14112 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19475 0.32415 0.39149 Alpha virt. eigenvalues -- 0.48285 0.51816 0.53324 0.54518 0.58043 Alpha virt. eigenvalues -- 0.60432 0.62295 0.66866 0.72946 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83258 0.86841 0.89891 0.96005 Alpha virt. eigenvalues -- 1.00705 1.03438 1.05746 1.05964 1.15370 Alpha virt. eigenvalues -- 1.21343 1.28694 1.39387 1.44126 1.45456 Alpha virt. eigenvalues -- 1.51819 1.57128 1.68535 1.71650 1.86107 Alpha virt. eigenvalues -- 1.91139 1.93713 1.97943 1.99324 2.06413 Alpha virt. eigenvalues -- 2.14232 2.18733 2.24277 2.26761 2.37801 Alpha virt. eigenvalues -- 2.42048 2.52254 2.55130 2.68963 2.71576 Alpha virt. eigenvalues -- 2.72855 2.86868 2.90456 3.10260 3.91128 Alpha virt. eigenvalues -- 4.02930 4.14596 4.29393 4.33727 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00002 0.00036 0.04864 -0.00046 0.00000 3 2PX 0.00001 0.00027 0.00103 0.00016 0.00000 4 2PY -0.00042 0.00002 0.00000 0.00000 -0.00001 5 2PZ -0.00001 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00015 -0.00280 -0.01356 0.00268 0.00000 7 3PX -0.00004 -0.00076 -0.00059 0.00191 0.00000 8 3PY 0.00119 -0.00007 0.00000 0.00000 -0.00029 9 3PZ 0.00002 0.00035 -0.00044 0.00031 0.00000 10 4XX 0.00001 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00002 0.00038 -0.00873 0.00005 0.00000 12 4ZZ 0.00000 0.00004 -0.00882 -0.00011 0.00000 13 4XY -0.00019 0.00001 0.00000 0.00000 0.00007 14 4XZ 0.00000 -0.00004 0.00000 -0.00008 0.00000 15 4YZ 0.00006 0.00000 0.00000 0.00000 0.00003 16 2 O 1S 0.73941 0.66240 -0.00007 0.00004 0.00005 17 2S 0.01916 0.01728 0.00000 0.00043 -0.00011 18 2PX 0.00023 0.00019 0.00010 -0.00003 0.00003 19 2PY 0.00068 0.00058 0.00001 0.00007 0.00003 20 2PZ 0.00012 0.00012 -0.00001 0.00004 0.00001 21 3S 0.00983 0.00836 0.00124 -0.00178 -0.00048 22 3PX 0.00026 0.00009 -0.00058 -0.00030 0.00073 23 3PY 0.00026 0.00031 -0.00046 -0.00099 0.00019 24 3PZ 0.00010 0.00000 0.00001 -0.00034 0.00005 25 4XX -0.00610 -0.00545 -0.00023 -0.00019 0.00051 26 4YY -0.00611 -0.00551 -0.00054 0.00014 0.00013 27 4ZZ -0.00608 -0.00539 0.00010 0.00040 -0.00019 28 4XY 0.00002 0.00000 0.00024 -0.00011 0.00028 29 4XZ -0.00001 0.00002 0.00002 -0.00005 0.00009 30 4YZ -0.00001 -0.00001 -0.00011 -0.00010 0.00004 31 3 C 1S 0.00001 -0.00001 -0.00010 0.70189 -0.70207 32 2S 0.00018 0.00022 -0.00034 0.03427 -0.03496 33 2PX -0.00031 -0.00019 -0.00006 -0.00078 0.00077 34 2PY -0.00008 -0.00013 -0.00015 -0.00042 -0.00010 35 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 36 3S -0.00182 -0.00107 0.00055 -0.00469 0.01146 37 3PX 0.00164 0.00034 -0.00114 0.00018 0.00014 38 3PY 0.00018 0.00050 0.00080 0.00011 0.00280 39 3PZ 0.00016 0.00008 0.00001 -0.00005 -0.00001 40 4XX 0.00012 0.00004 0.00018 -0.00652 0.00617 41 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 42 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00680 43 4XY 0.00004 0.00010 -0.00002 0.00002 0.00004 44 4XZ 0.00001 0.00000 -0.00001 0.00005 -0.00006 45 4YZ 0.00001 0.00001 0.00001 -0.00001 -0.00001 46 4 C 1S -0.00001 -0.00001 -0.00010 0.70173 0.70223 47 2S -0.00016 0.00024 -0.00034 0.03426 0.03497 48 2PX 0.00028 -0.00022 -0.00006 -0.00078 -0.00077 49 2PY -0.00007 0.00014 0.00015 0.00042 -0.00010 50 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 51 3S 0.00169 -0.00126 0.00055 -0.00468 -0.01147 52 3PX -0.00159 0.00051 -0.00114 0.00018 -0.00014 53 3PY 0.00012 -0.00051 -0.00080 -0.00011 0.00280 54 3PZ -0.00015 0.00010 0.00001 -0.00005 0.00001 55 4XX -0.00011 0.00005 0.00018 -0.00652 -0.00617 56 4YY -0.00014 -0.00002 -0.00001 -0.00659 -0.00628 57 4ZZ -0.00003 -0.00001 -0.00012 -0.00696 -0.00680 58 4XY 0.00003 -0.00011 0.00002 -0.00002 0.00004 59 4XZ -0.00001 0.00000 -0.00001 0.00005 0.00006 60 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00001 61 5 O 1S -0.66239 0.73942 -0.00007 0.00004 -0.00005 62 2S -0.01715 0.01927 0.00000 0.00043 0.00011 63 2PX -0.00021 0.00021 0.00010 -0.00003 -0.00003 64 2PY 0.00061 -0.00065 -0.00001 -0.00007 0.00003 65 2PZ -0.00011 0.00013 -0.00001 0.00004 -0.00001 66 3S -0.00886 0.00939 0.00124 -0.00178 0.00048 67 3PX -0.00025 0.00012 -0.00058 -0.00030 -0.00073 68 3PY 0.00022 -0.00033 0.00046 0.00099 0.00019 69 3PZ -0.00010 0.00002 0.00001 -0.00034 -0.00005 70 4XX 0.00547 -0.00609 -0.00023 -0.00019 -0.00051 71 4YY 0.00547 -0.00615 -0.00054 0.00014 -0.00013 72 4ZZ 0.00545 -0.00602 0.00010 0.00040 0.00020 73 4XY 0.00002 0.00000 -0.00024 0.00011 0.00028 74 4XZ 0.00001 0.00001 0.00002 -0.00005 -0.00009 75 4YZ -0.00001 0.00002 0.00011 0.00010 0.00004 76 6 H 1S 0.00001 0.00013 -0.00007 -0.00024 0.00000 77 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 78 7 H 1S 0.00001 0.00017 -0.00019 -0.00001 0.00000 79 2S 0.00001 0.00014 0.00235 0.00035 0.00000 80 8 H 1S 0.00002 0.00012 0.00008 -0.00043 -0.00031 81 2S 0.00028 0.00010 0.00066 0.00115 0.00121 82 9 H 1S 0.00000 0.00012 0.00008 -0.00043 0.00031 83 2S -0.00026 0.00013 0.00066 0.00115 -0.00120 6 7 8 9 10 O O O O O Eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61311 1 1 C 1S -0.08252 0.00000 0.11309 -0.12825 0.00000 2 2S 0.15889 0.00000 -0.23777 0.26937 0.00000 3 2PX 0.08472 0.00000 0.01020 -0.08640 0.00000 4 2PY 0.00000 0.12692 0.00000 0.00000 0.21808 5 2PZ -0.01570 0.00000 0.01366 0.02189 0.00000 6 3S 0.02885 0.00000 -0.16662 0.25462 0.00000 7 3PX -0.01160 0.00000 0.01386 -0.03058 0.00000 8 3PY 0.00000 0.00553 0.00000 0.00000 0.05635 9 3PZ 0.00606 0.00000 -0.00130 0.01581 0.00000 10 4XX 0.00705 0.00000 0.00797 -0.00234 0.00000 11 4YY 0.00720 0.00000 -0.00380 -0.01343 0.00000 12 4ZZ -0.00951 0.00000 0.00174 0.00543 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 -0.00516 0.00000 0.00000 -0.00691 16 2 O 1S -0.13024 0.15216 0.02056 0.07081 0.02781 17 2S 0.28295 -0.33477 -0.04955 -0.16679 -0.06556 18 2PX 0.02428 -0.03384 0.15633 -0.11048 0.25311 19 2PY 0.08771 -0.06199 -0.03181 0.08970 -0.05713 20 2PZ 0.01465 -0.01594 -0.00377 0.01789 -0.00518 21 3S 0.28212 -0.35684 -0.05032 -0.21266 -0.08218 22 3PX 0.00836 -0.02416 0.07409 -0.04203 0.12091 23 3PY 0.05239 -0.03823 -0.01263 0.05057 -0.02369 24 3PZ 0.00754 -0.00902 -0.00104 0.00868 -0.00154 25 4XX 0.00331 -0.00485 0.00584 -0.00031 0.00922 26 4YY 0.00783 0.00003 -0.00574 0.01011 -0.00422 27 4ZZ -0.00903 0.00860 -0.00150 -0.00075 -0.00040 28 4XY -0.00045 -0.00172 0.01558 -0.00323 0.01033 29 4XZ 0.00036 -0.00079 0.00265 -0.00075 0.00301 30 4YZ 0.00308 -0.00234 -0.00087 0.00284 -0.00084 31 3 C 1S -0.05891 0.04449 -0.13165 -0.06783 -0.09895 32 2S 0.10884 -0.08521 0.26497 0.13718 0.20542 33 2PX -0.07564 0.07491 0.00343 0.11508 0.00284 34 2PY 0.00970 0.04792 0.08114 0.16431 -0.14875 35 2PZ -0.00608 0.00655 -0.00351 0.01960 -0.00552 36 3S 0.03816 0.01287 0.17512 0.10885 0.17890 37 3PX 0.00535 -0.03691 0.01209 0.03221 0.02018 38 3PY -0.00230 0.02735 0.00854 0.02790 -0.03955 39 3PZ 0.00109 -0.00276 0.00093 0.00669 0.00049 40 4XX 0.01170 -0.01443 -0.00542 -0.01368 0.00550 41 4YY -0.00128 0.00834 0.00771 0.00668 -0.00350 42 4ZZ -0.00926 0.00680 -0.01406 -0.00432 -0.01076 43 4XY 0.00253 -0.00746 -0.00279 -0.01215 -0.00199 44 4XZ 0.00172 -0.00202 0.00112 -0.00267 0.00225 45 4YZ 0.00059 -0.00085 0.00018 -0.00064 0.00082 46 4 C 1S -0.05891 -0.04449 -0.13165 -0.06783 0.09895 47 2S 0.10884 0.08521 0.26497 0.13718 -0.20542 48 2PX -0.07564 -0.07491 0.00343 0.11508 -0.00285 49 2PY -0.00970 0.04792 -0.08114 -0.16431 -0.14875 50 2PZ -0.00608 -0.00655 -0.00351 0.01960 0.00552 51 3S 0.03816 -0.01287 0.17512 0.10886 -0.17890 52 3PX 0.00535 0.03691 0.01209 0.03221 -0.02018 53 3PY 0.00230 0.02735 -0.00854 -0.02790 -0.03955 54 3PZ 0.00109 0.00276 0.00093 0.00669 -0.00049 55 4XX 0.01170 0.01443 -0.00542 -0.01368 -0.00550 56 4YY -0.00128 -0.00833 0.00771 0.00668 0.00350 57 4ZZ -0.00926 -0.00680 -0.01406 -0.00432 0.01076 58 4XY -0.00253 -0.00746 0.00279 0.01215 -0.00199 59 4XZ 0.00172 0.00202 0.00112 -0.00267 -0.00225 60 4YZ -0.00059 -0.00085 -0.00018 0.00065 0.00082 61 5 O 1S -0.13023 -0.15216 0.02056 0.07081 -0.02781 62 2S 0.28295 0.33477 -0.04955 -0.16679 0.06556 63 2PX 0.02428 0.03384 0.15633 -0.11048 -0.25311 64 2PY -0.08771 -0.06199 0.03181 -0.08970 -0.05712 65 2PZ 0.01465 0.01594 -0.00377 0.01789 0.00518 66 3S 0.28212 0.35684 -0.05032 -0.21266 0.08218 67 3PX 0.00836 0.02416 0.07409 -0.04203 -0.12091 68 3PY -0.05239 -0.03823 0.01263 -0.05057 -0.02369 69 3PZ 0.00754 0.00902 -0.00104 0.00868 0.00154 70 4XX 0.00331 0.00485 0.00584 -0.00031 -0.00922 71 4YY 0.00783 -0.00003 -0.00574 0.01011 0.00422 72 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 0.00040 73 4XY 0.00045 -0.00172 -0.01558 0.00323 0.01033 74 4XZ 0.00036 0.00079 0.00265 -0.00075 -0.00301 75 4YZ -0.00308 -0.00234 0.00087 -0.00284 -0.00084 76 6 H 1S 0.02495 0.00000 -0.06697 0.11631 0.00000 77 2S -0.00168 0.00000 -0.01241 0.03108 0.00000 78 7 H 1S 0.02422 0.00000 -0.07770 0.11916 0.00000 79 2S 0.00245 0.00000 -0.01670 0.03986 0.00000 80 8 H 1S 0.01197 0.01358 0.07131 0.04544 -0.12900 81 2S -0.00529 -0.01473 0.01202 0.01172 -0.05317 82 9 H 1S 0.01197 -0.01358 0.07131 0.04544 0.12900 83 2S -0.00529 0.01473 0.01202 0.01172 0.05317 11 12 13 14 15 O O O O O Eigenvalues -- -0.53938 -0.50519 -0.45207 -0.44143 -0.38871 1 1 C 1S 0.01370 -0.00993 0.00000 0.02614 0.04127 2 2S -0.02985 0.01886 0.00000 -0.05361 -0.10339 3 2PX 0.21843 0.02069 0.00000 0.31806 -0.16293 4 2PY 0.00000 0.00000 0.21554 0.00000 0.00000 5 2PZ -0.00329 0.37797 0.00000 0.00291 0.05757 6 3S -0.04730 0.03469 0.00000 -0.06995 -0.11120 7 3PX 0.07519 0.01870 0.00000 0.12327 -0.06818 8 3PY 0.00000 0.00000 0.09765 0.00000 0.00000 9 3PZ 0.00755 0.16044 0.00000 0.00386 0.02498 10 4XX 0.01354 -0.00288 0.00000 -0.01455 -0.01271 11 4YY 0.00145 -0.00410 0.00000 0.03466 0.01137 12 4ZZ -0.01121 0.00719 0.00000 -0.02048 0.00410 13 4XY 0.00000 0.00000 0.00968 0.00000 0.00000 14 4XZ -0.00621 -0.00361 0.00000 -0.00760 0.00345 15 4YZ 0.00000 0.00000 -0.00378 0.00000 0.00000 16 2 O 1S 0.03122 0.00691 -0.01716 -0.02551 -0.04737 17 2S -0.07138 -0.01200 0.03803 0.05654 0.09382 18 2PX 0.00970 0.06530 0.25785 -0.27511 -0.11621 19 2PY 0.20381 -0.02952 -0.03231 0.03333 -0.26756 20 2PZ 0.01505 0.22659 -0.03572 0.05331 0.00215 21 3S -0.10317 -0.03695 0.08372 0.11258 0.22088 22 3PX 0.01279 0.03147 0.13218 -0.14909 -0.07867 23 3PY 0.11916 -0.02147 -0.00920 0.01329 -0.16500 24 3PZ 0.00686 0.13116 -0.01972 0.03439 0.00424 25 4XX -0.01153 0.00067 -0.00278 -0.01065 -0.00119 26 4YY 0.01789 -0.00288 -0.00194 0.00278 -0.01973 27 4ZZ -0.00382 0.00648 -0.00214 -0.00012 -0.00085 28 4XY 0.01118 0.00180 0.01113 -0.01098 -0.00026 29 4XZ 0.00060 0.00139 0.00129 -0.00074 -0.00107 30 4YZ 0.00291 0.01603 -0.00145 0.00363 -0.00069 31 3 C 1S 0.01229 0.00418 0.04030 0.00778 -0.01417 32 2S -0.02483 -0.00820 -0.08124 -0.02138 0.03044 33 2PX -0.16327 -0.04968 -0.24129 0.21583 0.00849 34 2PY 0.22255 -0.05606 0.07566 0.01856 0.31489 35 2PZ -0.00264 0.09564 -0.03003 0.06321 0.02056 36 3S -0.05682 -0.00464 -0.12746 -0.02077 0.05034 37 3PX -0.04471 -0.01749 -0.06862 0.07644 0.01203 38 3PY 0.06616 -0.01502 0.00346 0.00897 0.07164 39 3PZ 0.00055 0.04520 -0.01255 0.02786 0.01042 40 4XX 0.00071 0.00464 0.00664 -0.00163 -0.02055 41 4YY -0.00331 -0.00115 -0.00508 0.00219 0.00869 42 4ZZ 0.00007 -0.00140 0.00135 0.00253 0.00128 43 4XY -0.00464 0.00249 0.02947 -0.00815 0.01075 44 4XZ -0.00072 -0.00902 0.00320 -0.00413 -0.00240 45 4YZ -0.00019 0.00244 0.00326 0.00037 0.00127 46 4 C 1S 0.01229 0.00418 -0.04030 0.00778 -0.01417 47 2S -0.02483 -0.00820 0.08124 -0.02137 0.03044 48 2PX -0.16327 -0.04968 0.24128 0.21584 0.00849 49 2PY -0.22255 0.05606 0.07566 -0.01856 -0.31490 50 2PZ -0.00264 0.09564 0.03003 0.06321 0.02056 51 3S -0.05682 -0.00464 0.12746 -0.02077 0.05035 52 3PX -0.04471 -0.01749 0.06862 0.07644 0.01203 53 3PY -0.06616 0.01502 0.00346 -0.00897 -0.07164 54 3PZ 0.00055 0.04520 0.01255 0.02786 0.01042 55 4XX 0.00071 0.00464 -0.00664 -0.00163 -0.02055 56 4YY -0.00331 -0.00115 0.00508 0.00219 0.00869 57 4ZZ 0.00007 -0.00140 -0.00135 0.00253 0.00128 58 4XY 0.00464 -0.00249 0.02947 0.00815 -0.01075 59 4XZ -0.00072 -0.00902 -0.00320 -0.00413 -0.00240 60 4YZ 0.00019 -0.00244 0.00326 -0.00036 -0.00127 61 5 O 1S 0.03122 0.00691 0.01716 -0.02551 -0.04737 62 2S -0.07138 -0.01200 -0.03803 0.05654 0.09382 63 2PX 0.00970 0.06530 -0.25785 -0.27512 -0.11620 64 2PY -0.20381 0.02952 -0.03230 -0.03332 0.26756 65 2PZ 0.01505 0.22659 0.03572 0.05331 0.00215 66 3S -0.10317 -0.03695 -0.08373 0.11258 0.22088 67 3PX 0.01279 0.03147 -0.13218 -0.14910 -0.07867 68 3PY -0.11916 0.02147 -0.00919 -0.01328 0.16500 69 3PZ 0.00686 0.13116 0.01972 0.03439 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-0.00009 78 7 H 1S 0.00017 0.00032 -0.00005 0.00003 0.00000 79 2S 0.00137 0.00168 -0.00016 0.00037 -0.00001 80 8 H 1S 0.04956 0.02323 0.01569 0.00005 0.00066 81 2S 0.03789 0.01631 0.01413 0.00009 0.00084 82 9 H 1S -0.00374 -0.00042 -0.00319 0.00000 0.00001 83 2S -0.01298 -0.00094 -0.00822 0.00002 0.00048 56 57 58 59 60 56 4YY 0.00112 57 4ZZ 0.00007 0.00120 58 4XY 0.00000 0.00000 0.00271 59 4XZ 0.00000 0.00000 0.00000 0.00124 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 61 5 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 62 2S -0.00023 -0.00012 0.00168 0.00009 0.00002 63 2PX -0.00073 -0.00046 0.00275 0.00021 0.00005 64 2PY 0.00015 -0.00006 0.00028 0.00007 0.00000 65 2PZ 0.00001 0.00004 0.00009 0.00253 0.00055 66 3S -0.00034 -0.00042 0.00202 0.00008 0.00002 67 3PX -0.00211 -0.00195 0.00090 0.00008 0.00003 68 3PY -0.00061 -0.00035 0.00110 0.00005 0.00000 69 3PZ 0.00003 -0.00005 0.00007 0.00416 0.00101 70 4XX 0.00000 -0.00007 0.00003 0.00001 0.00000 71 4YY -0.00004 0.00000 0.00002 0.00001 0.00000 72 4ZZ 0.00001 0.00002 -0.00001 0.00001 0.00000 73 4XY 0.00001 -0.00005 -0.00005 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00001 0.00009 -0.00002 75 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00002 -0.00001 -0.00010 0.00002 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00001 -0.00001 -0.00001 -0.00002 0.00000 80 8 H 1S 0.00045 -0.00071 0.00481 0.00001 0.00001 81 2S 0.00029 -0.00050 0.00091 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 83 2S -0.00035 0.00005 0.00019 0.00000 0.00000 61 62 63 64 65 61 5 O 1S 2.07554 62 2S -0.04170 0.50669 63 2PX 0.00000 0.00000 0.53914 64 2PY 0.00000 0.00000 0.00000 0.66474 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.82408 66 3S -0.04052 0.44883 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.14002 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.21210 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.29536 70 4XX -0.00060 0.00164 0.00000 0.00000 0.00000 71 4YY -0.00043 -0.00421 0.00000 0.00000 0.00000 72 4ZZ -0.00038 -0.00580 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 -0.00004 -0.00006 -0.00003 -0.00020 77 2S 0.00001 -0.00033 -0.00116 -0.00103 -0.00634 78 7 H 1S 0.00000 -0.00005 -0.00011 -0.00004 -0.00006 79 2S 0.00007 -0.00106 -0.00200 -0.00111 -0.00176 80 8 H 1S 0.00000 -0.00005 -0.00014 -0.00001 0.00000 81 2S 0.00017 -0.00253 -0.00349 -0.00018 -0.00007 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00003 0.00011 0.00015 0.00000 66 67 68 69 70 66 3S 0.73077 67 3PX 0.00000 0.14728 68 3PY 0.00000 0.00000 0.27084 69 3PZ 0.00000 0.00000 0.00000 0.42624 70 4XX 0.00145 0.00000 0.00000 0.00000 0.00097 71 4YY -0.01156 0.00000 0.00000 0.00000 -0.00013 72 4ZZ -0.00791 0.00000 0.00000 0.00000 0.00003 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00156 -0.00137 -0.00061 -0.00519 0.00001 77 2S -0.00154 -0.00404 -0.00345 -0.02722 0.00008 78 7 H 1S -0.00200 -0.00198 -0.00049 -0.00158 0.00009 79 2S -0.00491 -0.00509 -0.00318 -0.00749 0.00058 80 8 H 1S -0.00257 -0.00231 -0.00017 -0.00007 0.00011 81 2S -0.01412 -0.00925 -0.00052 -0.00033 0.00036 82 9 H 1S 0.00001 0.00003 0.00003 0.00000 0.00000 83 2S 0.00003 0.00093 0.00135 -0.00001 -0.00001 71 72 73 74 75 71 4YY 0.00295 72 4ZZ -0.00010 0.00070 73 4XY 0.00000 0.00000 0.00164 74 4XZ 0.00000 0.00000 0.00000 0.00061 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00148 76 6 H 1S 0.00000 0.00001 0.00001 0.00006 0.00001 77 2S -0.00024 0.00006 -0.00003 0.00018 -0.00013 78 7 H 1S 0.00000 0.00000 0.00003 0.00003 0.00001 79 2S -0.00024 0.00003 -0.00002 0.00011 -0.00002 80 8 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 81 2S 0.00015 0.00012 0.00007 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00003 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.22357 77 2S 0.12288 0.20442 78 7 H 1S -0.00069 -0.01206 0.22294 79 2S -0.01114 -0.04312 0.11008 0.15021 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.21353 81 2S 0.00000 -0.00004 0.00000 -0.00019 0.09843 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00004 0.00000 -0.00019 0.00002 81 82 83 81 2S 0.11909 82 9 H 1S 0.00002 0.21353 83 2S 0.00089 0.09843 0.11909 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71050 3 2PX 0.67260 4 2PY 0.53052 5 2PZ 0.77997 6 3S 0.45824 7 3PX 0.18294 8 3PY 0.09874 9 3PZ 0.29799 10 4XX 0.00609 11 4YY 0.00369 12 4ZZ 0.00871 13 4XY 0.02469 14 4XZ 0.02007 15 4YZ 0.01139 16 2 O 1S 1.99238 17 2S 0.90235 18 2PX 0.81762 19 2PY 0.96242 20 2PZ 1.13053 21 3S 1.00045 22 3PX 0.40390 23 3PY 0.56004 24 3PZ 0.68727 25 4XX 0.01030 26 4YY -0.00009 27 4ZZ -0.01417 28 4XY 0.01075 29 4XZ 0.00485 30 4YZ 0.00407 31 3 C 1S 1.99165 32 2S 0.70770 33 2PX 0.62553 34 2PY 0.77080 35 2PZ 0.64299 36 3S 0.44914 37 3PX 0.11665 38 3PY 0.16230 39 3PZ 0.43842 40 4XX 0.01376 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02045 44 4XZ 0.00897 45 4YZ 0.00898 46 4 C 1S 1.99165 47 2S 0.70770 48 2PX 0.62553 49 2PY 0.77080 50 2PZ 0.64299 51 3S 0.44914 52 3PX 0.11665 53 3PY 0.16230 54 3PZ 0.43842 55 4XX 0.01376 56 4YY 0.00874 57 4ZZ -0.02627 58 4XY 0.02045 59 4XZ 0.00897 60 4YZ 0.00898 61 5 O 1S 1.99238 62 2S 0.90235 63 2PX 0.81762 64 2PY 0.96242 65 2PZ 1.13053 66 3S 1.00045 67 3PX 0.40390 68 3PY 0.56004 69 3PZ 0.68727 70 4XX 0.01030 71 4YY -0.00009 72 4ZZ -0.01417 73 4XY 0.01075 74 4XZ 0.00485 75 4YZ 0.00407 76 6 H 1S 0.53981 77 2S 0.32561 78 7 H 1S 0.53975 79 2S 0.30148 80 8 H 1S 0.52714 81 2S 0.30800 82 9 H 1S 0.52714 83 2S 0.30800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655098 0.264435 -0.060698 -0.060698 0.264434 0.352094 2 O 0.264435 8.165789 0.249822 -0.046109 -0.042714 -0.054148 3 C -0.060698 0.249822 4.824638 0.629335 -0.046109 0.007496 4 C -0.060698 -0.046109 0.629335 4.824636 0.249822 0.007496 5 O 0.264434 -0.042714 -0.046109 0.249822 8.165789 -0.054148 6 H 0.352094 -0.054148 0.007496 0.007496 -0.054148 0.673746 7 H 0.370665 -0.032249 0.004577 0.004577 -0.032249 -0.067011 8 H 0.006378 0.002674 -0.041801 0.372550 -0.034815 -0.000051 9 H 0.006378 -0.034815 0.372550 -0.041801 0.002674 -0.000051 7 8 9 1 C 0.370665 0.006378 0.006378 2 O -0.032249 0.002674 -0.034815 3 C 0.004577 -0.041801 0.372550 4 C 0.004577 0.372550 -0.041801 5 O -0.032249 -0.034815 0.002674 6 H -0.067011 -0.000051 -0.000051 7 H 0.593313 -0.000197 -0.000197 8 H -0.000197 0.529476 0.000925 9 H -0.000197 0.000925 0.529476 Mulliken charges: 1 1 C 0.201914 2 O -0.472684 3 C 0.060190 4 C 0.060191 5 O -0.472684 6 H 0.134576 7 H 0.158773 8 H 0.164861 9 H 0.164861 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495264 2 O -0.472684 3 C 0.225051 4 C 0.225052 5 O -0.472684 APT charges: 1 1 C 0.770054 2 O -0.633421 3 C 0.237551 4 C 0.237553 5 O -0.633420 6 H -0.097186 7 H -0.046062 8 H 0.082465 9 H 0.082466 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626806 2 O -0.633421 3 C 0.320017 4 C 0.320018 5 O -0.633420 Electronic spatial extent (au): = 296.4227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5948 Y= 0.0000 Z= 0.3886 Tot= 0.7105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0477 YY= -30.8547 ZZ= -29.5575 XY= 0.0000 XZ= 0.1002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7723 YY= -3.0347 ZZ= -1.7376 XY= 0.0000 XZ= 0.1002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1025 YYY= -0.0001 ZZZ= -0.8365 XYY= 6.3067 XXY= 0.0001 XXZ= -0.3972 XZZ= -3.2708 YZZ= 0.0000 YYZ= 0.3648 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6458 YYYY= -155.0272 ZZZZ= -35.1813 XXXY= 0.0001 XXXZ= 3.0467 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -0.1111 ZZZY= 0.0000 XXYY= -46.7595 XXZZ= -36.6569 YYZZ= -32.2950 XXYZ= 0.0000 YYXZ= 0.0878 ZZXY= 0.0000 N-N= 1.776657158439D+02 E-N=-9.803371345731D+02 KE= 2.647883784571D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176759 29.026882 2 O -19.176755 29.027150 3 O -10.292830 15.888546 4 O -10.235177 15.873855 5 O -10.234276 15.887497 6 O -1.109335 2.289649 7 O -1.013645 2.786256 8 O -0.769481 1.767362 9 O -0.650070 1.926296 10 O -0.613112 1.765177 11 O -0.539380 1.341851 12 O -0.505187 1.277554 13 O -0.452074 1.631086 14 O -0.441426 1.749573 15 O -0.388712 2.034729 16 O -0.367161 2.411807 17 O -0.352457 1.370683 18 O -0.337658 2.362522 19 O -0.195950 1.975715 20 V 0.037932 1.654269 21 V 0.115629 1.810999 22 V 0.119248 1.063261 23 V 0.130577 1.302889 24 V 0.141120 1.851254 25 V 0.166525 1.457645 26 V 0.166782 1.208991 27 V 0.194754 2.514270 28 V 0.324149 1.770345 29 V 0.391491 2.409933 30 V 0.482847 1.804332 31 V 0.518161 2.099533 32 V 0.533244 2.400644 33 V 0.545181 2.660686 34 V 0.580426 1.856020 35 V 0.604315 2.567942 36 V 0.622945 2.168008 37 V 0.668661 2.012099 38 V 0.729464 2.130257 39 V 0.809664 2.683179 40 V 0.827838 2.796740 41 V 0.832577 2.634233 42 V 0.868413 2.432573 43 V 0.898914 2.691979 44 V 0.960046 3.301073 45 V 1.007054 2.498209 46 V 1.034376 2.498317 47 V 1.057456 3.079175 48 V 1.059637 2.787665 49 V 1.153704 2.738243 50 V 1.213433 2.662110 51 V 1.286941 3.091415 52 V 1.393871 2.491828 53 V 1.441259 2.704922 54 V 1.454559 2.736966 55 V 1.518189 2.852382 56 V 1.571282 2.712107 57 V 1.685346 2.815635 58 V 1.716502 2.747385 59 V 1.861066 3.318523 60 V 1.911387 3.617723 61 V 1.937133 3.621357 62 V 1.979434 3.841166 63 V 1.993239 3.554529 64 V 2.064134 3.604820 65 V 2.142324 3.557192 66 V 2.187326 3.889666 67 V 2.242770 3.531717 68 V 2.267611 3.591449 69 V 2.378014 3.637192 70 V 2.420480 3.728393 71 V 2.522539 3.775772 72 V 2.551303 4.350354 73 V 2.689627 4.423649 74 V 2.715765 4.283673 75 V 2.728549 4.876710 76 V 2.868680 4.609232 77 V 2.904558 4.699988 78 V 3.102595 4.776995 79 V 3.911285 10.626545 80 V 4.029302 11.035453 81 V 4.145960 10.298643 82 V 4.293934 10.139550 83 V 4.337274 10.004330 Total kinetic energy from orbitals= 2.647883784571D+02 Exact polarizability: 40.132 0.000 37.494 -0.076 0.000 22.091 Approx polarizability: 51.839 0.000 68.273 0.490 0.000 30.559 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 --- -2.8243 -0.0011 -0.0011 -0.0010 5.5461 7.6239 Low frequencies --- 153.0698 509.6636 715.5316 Diagonal vibrational polarizability: 4.9477047 3.8896471 16.5092044 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 153.0697 509.6636 715.5316 Red. masses -- 2.6200 4.5511 1.4448 Frc consts -- 0.0362 0.6965 0.4358 IR Inten -- 11.3085 0.1352 44.1889 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 8 0.01 -0.02 0.18 0.01 -0.03 0.18 0.00 0.09 -0.02 3 6 0.02 0.00 -0.10 0.01 0.00 -0.34 0.02 0.00 0.09 4 6 0.02 0.00 -0.10 -0.01 0.00 0.34 0.02 0.00 0.09 5 8 0.01 0.02 0.18 -0.01 -0.03 -0.18 0.00 -0.09 -0.02 6 1 -0.55 0.00 -0.37 0.00 0.13 0.00 -0.07 0.00 -0.01 7 1 0.25 0.00 -0.54 0.00 -0.03 0.00 -0.04 0.00 -0.01 8 1 0.03 0.00 -0.21 -0.03 0.01 0.58 0.02 0.05 -0.69 9 1 0.03 0.00 -0.21 0.03 0.01 -0.58 0.02 -0.05 -0.69 4 5 6 A A A Frequencies -- 724.7691 780.2990 885.4584 Red. masses -- 3.6378 1.2720 8.1798 Frc consts -- 1.1259 0.4563 3.7786 IR Inten -- 13.0748 0.2003 15.9146 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 8 -0.01 0.26 0.00 0.01 0.00 0.01 0.28 0.18 0.00 3 6 0.11 0.01 -0.07 0.00 -0.01 0.11 0.19 -0.33 0.00 4 6 0.11 -0.01 -0.07 0.00 -0.01 -0.11 -0.19 -0.33 0.00 5 8 -0.01 -0.26 0.00 -0.01 0.00 -0.01 -0.28 0.18 0.00 6 1 -0.34 0.00 0.00 0.00 0.02 0.00 0.00 0.06 0.00 7 1 -0.08 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.25 0.00 8 1 -0.13 0.22 0.53 -0.06 0.01 0.70 -0.20 -0.34 -0.16 9 1 -0.13 -0.22 0.53 0.06 0.01 -0.70 0.20 -0.34 0.16 7 8 9 A A A Frequencies -- 943.9929 1008.8664 1023.8607 Red. masses -- 3.4664 4.6330 5.3999 Frc consts -- 1.8200 2.7783 3.3352 IR Inten -- 90.8441 15.7980 15.8796 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 8 0.02 -0.19 -0.04 0.19 -0.05 0.00 -0.01 0.17 0.07 3 6 0.05 0.03 0.02 -0.32 0.03 0.01 -0.22 0.00 -0.02 4 6 -0.05 0.03 -0.02 0.32 0.03 -0.01 -0.22 0.00 -0.02 5 8 -0.02 -0.19 0.04 -0.19 -0.05 0.00 -0.01 -0.17 0.07 6 1 0.00 0.18 0.00 0.00 -0.38 0.00 0.49 0.00 -0.08 7 1 0.00 0.58 0.00 0.00 -0.11 0.00 0.39 0.00 -0.05 8 1 -0.33 0.32 -0.10 0.50 -0.16 -0.01 -0.32 0.08 0.01 9 1 0.33 0.32 0.10 -0.50 -0.16 0.01 -0.32 -0.08 0.01 10 11 12 A A A Frequencies -- 1121.0308 1167.2680 1205.4849 Red. masses -- 1.7693 1.5617 2.3227 Frc consts -- 1.3100 1.2537 1.9887 IR Inten -- 34.1936 14.4604 171.1513 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 8 -0.08 -0.04 0.02 -0.04 -0.03 -0.05 0.17 -0.02 0.00 3 6 0.11 -0.06 0.01 0.02 -0.03 0.01 -0.11 -0.02 -0.01 4 6 0.11 0.06 0.01 0.02 0.03 0.01 -0.11 0.02 -0.01 5 8 -0.08 0.04 0.02 -0.04 0.03 -0.05 0.17 0.02 0.00 6 1 0.32 0.00 0.01 -0.58 0.00 -0.09 -0.05 0.00 0.05 7 1 -0.19 0.00 0.16 0.59 0.00 -0.37 -0.10 0.00 0.02 8 1 -0.31 0.54 -0.03 -0.13 0.20 -0.03 -0.50 0.43 -0.04 9 1 -0.31 -0.54 -0.03 -0.13 -0.20 -0.03 -0.50 -0.43 -0.04 13 14 15 A A A Frequencies -- 1220.6622 1315.5689 1466.7116 Red. masses -- 1.0789 1.2804 1.3628 Frc consts -- 0.9471 1.3057 1.7273 IR Inten -- 0.7446 2.4710 8.3107 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 8 -0.01 -0.02 -0.03 0.02 -0.04 -0.01 -0.05 -0.02 0.00 3 6 -0.03 0.00 -0.01 0.08 0.06 0.01 0.06 0.04 0.01 4 6 0.03 0.00 0.01 -0.08 0.06 -0.01 -0.06 0.04 -0.01 5 8 0.01 -0.02 0.03 -0.02 -0.04 0.01 0.05 -0.02 0.00 6 1 0.00 0.63 0.00 0.00 0.45 0.00 0.00 -0.71 0.00 7 1 0.00 -0.76 0.00 0.00 0.16 0.00 0.00 -0.62 0.00 8 1 -0.06 0.10 0.00 0.40 -0.46 0.04 0.12 -0.17 0.01 9 1 0.06 0.10 0.00 -0.40 -0.46 -0.04 -0.12 -0.17 -0.01 16 17 18 A A A Frequencies -- 1567.4005 1702.6520 2973.6851 Red. masses -- 1.1056 5.8149 1.0725 Frc consts -- 1.6003 9.9321 5.5876 IR Inten -- 7.2700 29.6188 125.8928 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 8 -0.01 0.01 0.00 -0.03 -0.04 -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 6 0.01 0.00 0.00 0.07 -0.46 0.01 0.00 0.00 0.00 5 8 -0.01 -0.01 0.00 -0.03 0.04 -0.01 0.00 0.00 0.00 6 1 0.65 0.00 0.27 0.04 0.00 0.00 -0.33 0.00 0.92 7 1 0.45 0.00 -0.54 0.07 0.00 -0.03 -0.11 0.00 -0.13 8 1 0.01 0.00 0.00 -0.52 0.04 -0.05 0.00 0.00 0.00 9 1 0.01 0.00 0.00 -0.52 -0.04 -0.05 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3115.3604 3300.7738 3326.1409 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2766 6.9875 7.2548 IR Inten -- 50.2446 1.4520 1.6057 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 4 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.06 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.72 0.00 0.67 0.00 0.00 0.00 -0.01 0.00 -0.01 8 1 0.01 0.00 0.00 -0.52 -0.48 -0.03 0.51 0.48 0.03 9 1 0.01 0.00 0.00 0.52 -0.48 0.03 0.51 -0.48 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.60444 210.80994 397.22289 X 0.00002 0.99999 -0.00426 Y 1.00000 -0.00002 0.00000 Z 0.00000 0.00426 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42962 0.41086 0.21805 Rotational constants (GHZ): 8.95189 8.56099 4.54340 Zero-point vibrational energy 180805.1 (Joules/Mol) 43.21345 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 220.23 733.29 1029.49 1042.78 1122.67 (Kelvin) 1273.98 1358.19 1451.53 1473.11 1612.91 1679.44 1734.42 1756.26 1892.81 2110.27 2255.14 2449.73 4278.46 4482.30 4749.07 4785.57 Zero-point correction= 0.068865 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074059 Thermal correction to Gibbs Free Energy= 0.041839 Sum of electronic and zero-point Energies= -267.041614 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068641 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.241 67.812 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.102 8.280 4.735 Vibration 1 0.619 1.899 2.634 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.569650D-19 -19.244392 -44.311851 Total V=0 0.269930D+13 12.431251 28.624014 Vib (Bot) 0.509804D-31 -31.292596 -72.053866 Vib (Bot) 1 0.132350D+01 0.121724 0.280279 Vib (Bot) 2 0.319698D+00 -0.495261 -1.140380 Vib (V=0) 0.241572D+01 0.383047 0.881998 Vib (V=0) 1 0.191480D+01 0.282123 0.649611 Vib (V=0) 2 0.109347D+01 0.038807 0.089356 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465114D+05 4.667559 10.747452 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016910 -0.000001067 -0.000028417 2 8 0.000000132 0.000026434 0.000014493 3 6 0.000005222 0.000003335 0.000000341 4 6 0.000004815 -0.000003292 -0.000000199 5 8 0.000001225 -0.000025523 0.000015160 6 1 -0.000007192 -0.000000081 0.000001144 7 1 0.000000205 0.000000117 0.000003264 8 1 0.000006256 0.000001498 -0.000002933 9 1 0.000006246 -0.000001422 -0.000002851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028417 RMS 0.000010753 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024931 RMS 0.000008356 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 --- 0.00283 0.01130 0.02190 0.03492 0.08372 Eigenvalues --- 0.09254 0.10351 0.10680 0.11507 0.12082 Eigenvalues --- 0.20763 0.26513 0.26675 0.29226 0.32175 Eigenvalues --- 0.34981 0.37901 0.38481 0.38964 0.42461 Eigenvalues --- 0.58840 Angle between quadratic step and forces= 77.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028373 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69844 0.00001 0.00000 0.00005 0.00005 2.69849 R2 2.69845 0.00000 0.00000 0.00004 0.00004 2.69849 R3 2.08618 0.00000 0.00000 -0.00002 -0.00002 2.08616 R4 2.06619 0.00000 0.00000 0.00001 0.00001 2.06620 R5 2.62563 -0.00001 0.00000 -0.00003 -0.00003 2.62560 R6 2.51355 0.00001 0.00000 0.00000 0.00000 2.51355 R7 2.03789 -0.00001 0.00000 -0.00001 -0.00001 2.03787 R8 2.62563 -0.00001 0.00000 -0.00003 -0.00003 2.62560 R9 2.03789 -0.00001 0.00000 -0.00002 -0.00002 2.03787 A1 1.87460 0.00002 0.00000 0.00012 0.00012 1.87472 A2 1.91025 -0.00001 0.00000 -0.00006 -0.00006 1.91019 A3 1.91593 0.00000 0.00000 0.00002 0.00002 1.91594 A4 1.91025 -0.00001 0.00000 -0.00006 -0.00006 1.91019 A5 1.91592 0.00000 0.00000 0.00002 0.00002 1.91594 A6 1.93586 0.00000 0.00000 -0.00003 -0.00003 1.93583 A7 1.81617 -0.00002 0.00000 0.00003 0.00003 1.81621 A8 1.92800 0.00001 0.00000 0.00006 0.00006 1.92806 A9 2.04068 -0.00001 0.00000 -0.00005 -0.00005 2.04062 A10 2.31359 0.00000 0.00000 0.00000 0.00000 2.31358 A11 1.92800 0.00001 0.00000 0.00006 0.00006 1.92806 A12 2.31358 0.00000 0.00000 0.00000 0.00000 2.31358 A13 2.04068 -0.00001 0.00000 -0.00005 -0.00005 2.04062 A14 1.81617 -0.00002 0.00000 0.00003 0.00003 1.81621 D1 0.31799 -0.00001 0.00000 -0.00077 -0.00077 0.31723 D2 -1.75434 0.00000 0.00000 -0.00073 -0.00073 -1.75507 D3 2.40029 0.00001 0.00000 -0.00066 -0.00066 2.39962 D4 -0.31800 0.00001 0.00000 0.00077 0.00077 -0.31723 D5 1.75434 0.00000 0.00000 0.00073 0.00073 1.75507 D6 -2.40029 0.00000 0.00000 0.00067 0.00067 -2.39962 D7 -0.19886 0.00001 0.00000 0.00048 0.00048 -0.19838 D8 2.98304 0.00001 0.00000 0.00046 0.00046 2.98350 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.09279 0.00000 0.00000 -0.00002 -0.00002 -3.09281 D11 3.09279 0.00000 0.00000 0.00002 0.00002 3.09281 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.19887 -0.00001 0.00000 -0.00048 -0.00048 0.19838 D14 -2.98304 -0.00001 0.00000 -0.00046 -0.00046 -2.98350 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000822 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-1.108669D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.428 -DE/DX = 0.0 ! ! R2 R(1,5) 1.428 -DE/DX = 0.0 ! ! R3 R(1,6) 1.104 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3894 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3301 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0784 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3894 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0784 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.4066 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.4493 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7745 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.4492 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7743 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.9164 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.0592 -DE/DX = 0.0 ! ! A8 A(2,3,4) 110.4664 -DE/DX = 0.0 ! ! A9 A(2,3,9) 116.9221 -DE/DX = 0.0 ! ! A10 A(4,3,9) 132.5587 -DE/DX = 0.0 ! ! A11 A(3,4,5) 110.4665 -DE/DX = 0.0 ! ! A12 A(3,4,8) 132.5586 -DE/DX = 0.0 ! ! A13 A(5,4,8) 116.9221 -DE/DX = 0.0 ! ! A14 A(1,5,4) 104.0591 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 18.2198 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -100.5163 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 137.5262 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) -18.2199 -DE/DX = 0.0 ! ! D5 D(6,1,5,4) 100.5162 -DE/DX = 0.0 ! ! D6 D(7,1,5,4) -137.5265 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -11.394 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) 170.9157 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -0.0002 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -177.2037 -DE/DX = 0.0 ! ! D11 D(9,3,4,5) 177.2036 -DE/DX = 0.0 ! ! D12 D(9,3,4,8) 0.0001 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) 11.3943 -DE/DX = 0.0 ! ! D14 D(8,4,5,1) -170.9157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RB3LYP|6-31G(d)|C3H4O2|JJR115|19-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Optimisation of dioxole B3LYP ex 2||0,1|C,1.1473504974,0.00 05259716,-0.0379362157|O,0.3141110971,1.1510151385,-0.1833446304|C,-0. 9714132239,0.664591253,0.0199148401|C,-0.9707912565,-0.6655211041,0.01 99152044|O,0.3151850939,-1.1507434492,-0.1833488898|H,1.6020375986,0.0 00736568,0.968037395|H,1.9172575979,0.0008849842,-0.8142881085|H,-1.76 01612129,-1.395262615,0.1055246438|H,-1.7614641916,1.3935952531,0.1055 247612||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=6.196e -009|RMSF=1.075e-005|ZeroPoint=0.068865|Thermal=0.0731143|Dipole=-0.22 4969,-0.000106,0.1659088|DipoleDeriv=1.0635784,0.0002467,0.123691,0.00 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0.00044191,-0.00004925,-0.16448240,0.20533957,0.00072881,-0.00135760,0 .00127462,0.00111765,-0.00249564,-0.00157671,0.02139761,-0.01423244,-0 .02614042,-0.00166211,-0.00038225,-0.00099982,0.00196851,0.00128715,0. 00869045,-0.00037795,0.00047137,-0.00024890,0.00050784,-0.00048544,0.0 0008638,-0.00016394,0.00004909,-0.00172564,-0.02351643,0.01714575,0.02 064005||0.00001691,0.00000107,0.00002842,-0.00000013,-0.00002643,-0.00 001449,-0.00000522,-0.00000334,-0.00000034,-0.00000482,0.00000329,0.00 000020,-0.00000123,0.00002552,-0.00001516,0.00000719,0.00000008,-0.000 00114,-0.00000021,-0.00000012,-0.00000326,-0.00000626,-0.00000150,0.00 000293,-0.00000625,0.00000142,0.00000285|||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 19:14:22 2018.