Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15244. 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 04-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\MA opt631 anny.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.50755 0.22923 0.30609 O 0.92262 0.09156 0.49211 C 1.32631 1.47902 0.59673 C 0.19297 2.42533 0.18498 C -0.89749 1.68217 0.01216 H 0.26239 3.48687 0.07003 H -1.86817 2.03487 -0.26764 O -1.32667 -0.72326 0.3795 O 2.46293 1.8594 0.9801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4488 estimate D2E/DX2 ! ! R2 R(1,5) 1.5328 estimate D2E/DX2 ! ! R3 R(1,8) 1.2584 estimate D2E/DX2 ! ! R4 R(2,3) 1.4488 estimate D2E/DX2 ! ! R5 R(3,4) 1.5328 estimate D2E/DX2 ! ! R6 R(3,9) 1.2584 estimate D2E/DX2 ! ! R7 R(4,5) 1.3309 estimate D2E/DX2 ! ! R8 R(4,6) 1.07 estimate D2E/DX2 ! ! R9 R(5,7) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 111.4582 estimate D2E/DX2 ! ! A2 A(2,1,8) 124.2738 estimate D2E/DX2 ! ! A3 A(5,1,8) 124.2679 estimate D2E/DX2 ! ! A4 A(1,2,3) 101.1473 estimate D2E/DX2 ! ! A5 A(2,3,4) 111.4582 estimate D2E/DX2 ! ! A6 A(2,3,9) 124.2738 estimate D2E/DX2 ! ! A7 A(4,3,9) 124.2679 estimate D2E/DX2 ! ! A8 A(3,4,5) 107.2152 estimate D2E/DX2 ! ! A9 A(3,4,6) 126.3972 estimate D2E/DX2 ! ! A10 A(5,4,6) 126.3835 estimate D2E/DX2 ! ! A11 A(1,5,4) 107.2152 estimate D2E/DX2 ! ! A12 A(1,5,7) 126.3972 estimate D2E/DX2 ! ! A13 A(4,5,7) 126.3835 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 11.8171 estimate D2E/DX2 ! ! D2 D(8,1,2,3) -168.0351 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -7.8256 estimate D2E/DX2 ! ! D4 D(2,1,5,7) 172.8804 estimate D2E/DX2 ! ! D5 D(8,1,5,4) 172.0267 estimate D2E/DX2 ! ! D6 D(8,1,5,7) -7.2674 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -11.8171 estimate D2E/DX2 ! ! D8 D(1,2,3,9) 168.0351 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 7.8256 estimate D2E/DX2 ! ! D10 D(2,3,4,6) -172.8804 estimate D2E/DX2 ! ! D11 D(9,3,4,5) -172.0267 estimate D2E/DX2 ! ! D12 D(9,3,4,6) 7.2674 estimate D2E/DX2 ! ! D13 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D14 D(3,4,5,7) 179.2941 estimate D2E/DX2 ! ! D15 D(6,4,5,1) -179.2941 estimate D2E/DX2 ! ! D16 D(6,4,5,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507552 0.229228 0.306087 2 8 0 0.922624 0.091562 0.492108 3 6 0 1.326309 1.479024 0.596730 4 6 0 0.192972 2.425333 0.184980 5 6 0 -0.897491 1.682171 0.012155 6 1 0 0.262390 3.486873 0.070030 7 1 0 -1.868170 2.034873 -0.267636 8 8 0 -1.326668 -0.723259 0.379501 9 8 0 2.462932 1.859395 0.980103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448778 0.000000 3 C 2.238193 1.448778 0.000000 4 C 2.308307 2.464388 1.532805 0.000000 5 C 1.532805 2.464388 2.308307 1.330890 0.000000 6 H 3.355710 3.484566 2.332551 1.070000 2.146072 7 H 2.332551 3.484566 3.355710 2.146072 1.070000 8 O 1.258400 2.394979 3.454783 3.501539 2.470876 9 O 3.454783 2.394979 1.258400 2.470876 3.501539 6 7 8 9 6 H 0.000000 7 H 2.600309 0.000000 8 O 4.510664 2.884320 0.000000 9 O 2.884320 4.510664 4.625137 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081530 -0.162641 1.119097 2 8 0 -0.578670 -0.936871 0.000000 3 6 0 -0.081530 -0.162641 -1.119097 4 6 0 0.447826 1.202450 -0.665445 5 6 0 0.447826 1.202450 0.665445 6 1 0 0.769141 2.001700 -1.300154 7 1 0 0.769141 2.001700 1.300154 8 8 0 -0.081530 -0.561634 2.312569 9 8 0 -0.081530 -0.561634 -2.312569 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3897424 2.3360299 1.7242743 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 266.5679395468 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 109 RedAO= T EigKep= 1.01D-03 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. 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) = -379.263091321 A.U. after 15 cycles NFock= 15 Conv=0.22D-08 -V/T= 2.0106 ********************************************************************** 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") (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (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 -- -19.24855 -19.18617 -19.18617 -10.36958 -10.36956 Alpha occ. eigenvalues -- -10.26458 -10.26368 -1.12686 -1.05778 -1.02935 Alpha occ. eigenvalues -- -0.86077 -0.69345 -0.62586 -0.61867 -0.51999 Alpha occ. eigenvalues -- -0.49249 -0.49001 -0.46491 -0.44224 -0.43920 Alpha occ. eigenvalues -- -0.40715 -0.35187 -0.32763 -0.31915 -0.29947 Alpha virt. eigenvalues -- -0.11939 -0.01421 0.03173 0.07091 0.10357 Alpha virt. eigenvalues -- 0.10783 0.16130 0.17941 0.25984 0.27821 Alpha virt. eigenvalues -- 0.34521 0.38736 0.46771 0.47119 0.50865 Alpha virt. eigenvalues -- 0.55308 0.55465 0.56068 0.56468 0.60101 Alpha virt. eigenvalues -- 0.62779 0.63603 0.74537 0.75146 0.80275 Alpha virt. eigenvalues -- 0.80579 0.84492 0.89709 0.91150 0.92594 Alpha virt. eigenvalues -- 0.96155 0.97683 1.01162 1.04620 1.05530 Alpha virt. eigenvalues -- 1.08903 1.11380 1.26661 1.31586 1.33734 Alpha virt. eigenvalues -- 1.36190 1.40291 1.42772 1.47052 1.49221 Alpha virt. eigenvalues -- 1.57244 1.63454 1.69175 1.72090 1.74253 Alpha virt. eigenvalues -- 1.74871 1.76864 1.78977 1.81216 1.85429 Alpha virt. eigenvalues -- 1.88468 1.93367 1.95242 2.02734 2.07514 Alpha virt. eigenvalues -- 2.20559 2.21165 2.25790 2.27603 2.38772 Alpha virt. eigenvalues -- 2.47827 2.51679 2.56991 2.57269 2.57719 Alpha virt. eigenvalues -- 2.65947 2.69928 2.82256 2.86948 2.92530 Alpha virt. eigenvalues -- 2.99887 3.12547 3.85849 3.94950 4.03029 Alpha virt. eigenvalues -- 4.22639 4.28790 4.35771 4.66710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.416657 0.196147 -0.038813 -0.031234 0.330541 0.004057 2 O 0.196147 8.301887 0.196147 -0.072641 -0.072641 0.001359 3 C -0.038813 0.196147 4.416657 0.330541 -0.031234 -0.024536 4 C -0.031234 -0.072641 0.330541 5.213424 0.427401 0.367273 5 C 0.330541 -0.072641 -0.031234 0.427401 5.213424 -0.034847 6 H 0.004057 0.001359 -0.024536 0.367273 -0.034847 0.492079 7 H -0.024536 0.001359 0.004057 -0.034847 0.367273 -0.001728 8 O 0.537122 -0.046017 -0.000587 0.005129 -0.064089 -0.000046 9 O -0.000587 -0.046017 0.537122 -0.064089 0.005129 -0.001292 7 8 9 1 C -0.024536 0.537122 -0.000587 2 O 0.001359 -0.046017 -0.046017 3 C 0.004057 -0.000587 0.537122 4 C -0.034847 0.005129 -0.064089 5 C 0.367273 -0.064089 0.005129 6 H -0.001728 -0.000046 -0.001292 7 H 0.492079 -0.001292 -0.000046 8 O -0.001292 8.007370 -0.000015 9 O -0.000046 -0.000015 8.007370 Mulliken charges: 1 1 C 0.610645 2 O -0.459583 3 C 0.610645 4 C -0.140958 5 C -0.140958 6 H 0.197680 7 H 0.197680 8 O -0.437575 9 O -0.437575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.610645 2 O -0.459583 3 C 0.610645 4 C 0.056722 5 C 0.056722 8 O -0.437575 9 O -0.437575 Electronic spatial extent (au): = 637.8679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2497 Y= 3.9836 Z= 0.0000 Tot= 4.1750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9842 YY= -35.1881 ZZ= -48.5099 XY= 0.7925 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2432 YY= 5.0393 ZZ= -8.2825 XY= 0.7925 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1171 YYY= 4.4273 ZZZ= 0.0000 XYY= 4.7868 XXY= -1.3429 XXZ= 0.0000 XZZ= 1.2136 YZZ= 10.9376 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.2217 YYYY= -183.1234 ZZZZ= -575.0954 XXXY= -33.4557 XXXZ= 0.0000 YYYX= -23.9449 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.3496 XXZZ= -88.2710 YYZZ= -110.4695 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6883 N-N= 2.665679395468D+02 E-N=-1.420147681604D+03 KE= 3.752805621916D+02 Symmetry A' KE= 2.243509497969D+02 Symmetry A" KE= 1.509296123947D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.060581277 -0.057132475 -0.004580606 2 8 -0.037966115 0.054843203 0.003721885 3 6 0.074012322 0.034594541 0.016750726 4 6 0.011082091 -0.034506306 0.005960439 5 6 0.026508882 -0.023992778 0.008405384 6 1 0.009589114 0.008174323 0.002609317 7 1 -0.011320936 -0.006076107 -0.000704653 8 8 0.067435714 0.061864723 -0.004496204 9 8 -0.078759795 -0.037769123 -0.027666288 ------------------------------------------------------------------- Cartesian Forces: Max 0.078759795 RMS 0.037610440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090982986 RMS 0.024982042 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00549 0.00564 0.00808 0.01357 0.01515 Eigenvalues --- 0.02070 0.15997 0.15999 0.22616 0.24612 Eigenvalues --- 0.25000 0.25000 0.28204 0.29069 0.36973 Eigenvalues --- 0.37230 0.37230 0.37312 0.56932 0.80209 Eigenvalues --- 0.80209 RFO step: Lambda=-4.21699563D-02 EMin= 5.49489479D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.994 Iteration 1 RMS(Cart)= 0.05686085 RMS(Int)= 0.00270042 Iteration 2 RMS(Cart)= 0.00284736 RMS(Int)= 0.00105271 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00105270 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105270 ClnCor: largest displacement from symmetrization is 1.41D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73779 -0.03250 0.00000 -0.07804 -0.07780 2.65999 R2 2.89658 -0.03058 0.00000 -0.09002 -0.09012 2.80647 R3 2.37803 -0.09098 0.00000 -0.10717 -0.10717 2.27086 R4 2.73779 -0.03250 0.00000 -0.07804 -0.07780 2.65999 R5 2.89658 -0.03058 0.00000 -0.09002 -0.09012 2.80647 R6 2.37803 -0.09098 0.00000 -0.10717 -0.10717 2.27086 R7 2.51502 0.01101 0.00000 0.01917 0.01888 2.53389 R8 2.02201 0.00845 0.00000 0.02028 0.02028 2.04229 R9 2.02201 0.00845 0.00000 0.02028 0.02028 2.04229 A1 1.94531 -0.01679 0.00000 -0.05668 -0.05742 1.88789 A2 2.16899 -0.00438 0.00000 -0.01519 -0.01510 2.15389 A3 2.16888 0.02117 0.00000 0.07177 0.07170 2.24058 A4 1.76535 0.03079 0.00000 0.10037 0.10068 1.86603 A5 1.94531 -0.01679 0.00000 -0.05668 -0.05742 1.88789 A6 2.16899 -0.00438 0.00000 -0.01519 -0.01510 2.15389 A7 2.16888 0.02117 0.00000 0.07177 0.07170 2.24058 A8 1.87126 0.00188 0.00000 0.01592 0.01478 1.88604 A9 2.20605 -0.01069 0.00000 -0.05588 -0.05532 2.15072 A10 2.20581 0.00882 0.00000 0.04005 0.04060 2.24640 A11 1.87126 0.00188 0.00000 0.01592 0.01478 1.88604 A12 2.20605 -0.01069 0.00000 -0.05588 -0.05532 2.15072 A13 2.20581 0.00882 0.00000 0.04005 0.04060 2.24640 D1 0.20625 -0.00263 0.00000 -0.07055 -0.07101 0.13524 D2 -2.93277 -0.00029 0.00000 -0.03050 -0.03335 -2.96612 D3 -0.13658 0.00422 0.00000 0.05406 0.05204 -0.08454 D4 3.01733 0.00278 0.00000 0.04629 0.04576 3.06309 D5 3.00243 0.00184 0.00000 0.01386 0.01178 3.01421 D6 -0.12684 0.00039 0.00000 0.00609 0.00549 -0.12135 D7 -0.20625 0.00263 0.00000 0.07055 0.07101 -0.13524 D8 2.93277 0.00029 0.00000 0.03050 0.03335 2.96612 D9 0.13658 -0.00422 0.00000 -0.05406 -0.05204 0.08454 D10 -3.01733 -0.00278 0.00000 -0.04629 -0.04576 -3.06309 D11 -3.00243 -0.00184 0.00000 -0.01386 -0.01178 -3.01421 D12 0.12684 -0.00039 0.00000 -0.00609 -0.00549 0.12135 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.12927 0.00127 0.00000 0.00689 0.00584 3.13512 D15 -3.12927 -0.00127 0.00000 -0.00689 -0.00584 -3.13512 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.090983 0.000450 NO RMS Force 0.024982 0.000300 NO Maximum Displacement 0.172751 0.001800 NO RMS Displacement 0.057475 0.001200 NO Predicted change in Energy=-2.343346D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531835 0.246654 0.293484 2 8 0 0.854598 0.182978 0.528230 3 6 0 1.321366 1.509630 0.587192 4 6 0 0.208121 2.410160 0.193100 5 6 0 -0.890526 1.661420 0.018978 6 1 0 0.321009 3.479675 0.086454 7 1 0 -1.885165 1.976143 -0.263195 8 8 0 -1.259129 -0.707447 0.362655 9 8 0 2.428906 1.805989 0.947160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407606 0.000000 3 C 2.261797 1.407606 0.000000 4 C 2.288749 2.343199 1.485118 0.000000 5 C 1.485118 2.343199 2.288749 1.340878 0.000000 6 H 3.350019 3.368693 2.265508 1.080731 2.185960 7 H 2.265508 3.368693 3.350019 2.185960 1.080731 8 O 1.201687 2.299590 3.409517 3.449789 2.421882 9 O 3.409517 2.299590 1.201687 2.421882 3.449789 6 7 8 9 6 H 0.000000 7 H 2.692595 0.000000 8 O 4.483873 2.825821 0.000000 9 O 2.825821 4.483873 4.501179 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064088 -0.150122 1.130899 2 8 0 -0.400498 -0.917750 0.000000 3 6 0 -0.064088 -0.150122 -1.130899 4 6 0 0.323234 1.207646 -0.670439 5 6 0 0.323234 1.207646 0.670439 6 1 0 0.559820 2.017103 -1.346297 7 1 0 0.559820 2.017103 1.346297 8 8 0 -0.064088 -0.586405 2.250589 9 8 0 -0.064088 -0.586405 -2.250589 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8316889 2.4321917 1.8015410 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.6317409817 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 109 RedAO= T EigKep= 8.64D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\MA opt631 anny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998821 0.000000 0.000000 -0.048547 Ang= -5.57 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. 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) = -379.287667228 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003183774 -0.007469514 0.001549846 2 8 -0.007570675 0.010318686 0.003396979 3 6 0.007596076 -0.000122928 0.003258312 4 6 -0.008553598 -0.005278140 -0.003156050 5 6 0.008432319 0.006297949 -0.000464004 6 1 0.001903987 0.000885594 0.001510064 7 1 -0.001784117 -0.001627890 0.000925548 8 8 0.007865299 0.002781696 -0.002514192 9 8 -0.004705517 -0.005785453 -0.004506502 ------------------------------------------------------------------- Cartesian Forces: Max 0.010318686 RMS 0.005088783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007762840 RMS 0.003364515 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.46D-02 DEPred=-2.34D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0046D+00 Trust test= 1.05D+00 RLast= 3.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00532 0.00551 0.00807 0.01418 0.01574 Eigenvalues --- 0.02156 0.15968 0.15999 0.22676 0.23857 Eigenvalues --- 0.24947 0.24973 0.28279 0.30631 0.35605 Eigenvalues --- 0.37230 0.37249 0.37508 0.57023 0.79068 Eigenvalues --- 0.80209 RFO step: Lambda=-3.05733585D-03 EMin= 5.31964355D-03 Quartic linear search produced a step of 0.12154. Iteration 1 RMS(Cart)= 0.06953358 RMS(Int)= 0.00765632 Iteration 2 RMS(Cart)= 0.00778043 RMS(Int)= 0.00183611 Iteration 3 RMS(Cart)= 0.00007159 RMS(Int)= 0.00183409 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00183409 ClnCor: largest displacement from symmetrization is 1.35D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65999 -0.00776 -0.00946 -0.01412 -0.02327 2.63672 R2 2.80647 0.00148 -0.01095 0.01655 0.00549 2.81195 R3 2.27086 -0.00711 -0.01303 0.00018 -0.01284 2.25801 R4 2.65999 -0.00776 -0.00946 -0.01412 -0.02327 2.63672 R5 2.80647 0.00148 -0.01095 0.01655 0.00549 2.81195 R6 2.27086 -0.00711 -0.01303 0.00018 -0.01284 2.25801 R7 2.53389 -0.00412 0.00229 -0.00940 -0.00747 2.52642 R8 2.04229 0.00093 0.00246 0.00051 0.00297 2.04526 R9 2.04229 0.00093 0.00246 0.00051 0.00297 2.04526 A1 1.88789 -0.00263 -0.00698 -0.00161 -0.01154 1.87635 A2 2.15389 -0.00324 -0.00183 -0.01053 -0.01692 2.13697 A3 2.24058 0.00590 0.00871 0.01871 0.02255 2.26314 A4 1.86603 0.00564 0.01224 0.01296 0.02741 1.89344 A5 1.88789 -0.00263 -0.00698 -0.00161 -0.01154 1.87635 A6 2.15389 -0.00324 -0.00183 -0.01053 -0.01692 2.13697 A7 2.24058 0.00590 0.00871 0.01871 0.02255 2.26314 A8 1.88604 -0.00006 0.00180 -0.00057 0.00174 1.88778 A9 2.15072 -0.00217 -0.00672 -0.00743 -0.01441 2.13631 A10 2.24640 0.00223 0.00493 0.00799 0.01267 2.25907 A11 1.88604 -0.00006 0.00180 -0.00057 0.00174 1.88778 A12 2.15072 -0.00217 -0.00672 -0.00743 -0.01441 2.13631 A13 2.24640 0.00223 0.00493 0.00799 0.01267 2.25907 D1 0.13524 -0.00142 -0.00863 -0.05302 -0.06298 0.07226 D2 -2.96612 -0.00226 -0.00405 -0.21467 -0.21655 3.10052 D3 -0.08454 0.00121 0.00633 0.03378 0.04012 -0.04441 D4 3.06309 0.00085 0.00556 0.03498 0.04030 3.10339 D5 3.01421 0.00181 0.00143 0.20499 0.20728 -3.06169 D6 -0.12135 0.00145 0.00067 0.20619 0.20746 0.08611 D7 -0.13524 0.00142 0.00863 0.05302 0.06298 -0.07226 D8 2.96612 0.00226 0.00405 0.21467 0.21655 -3.10052 D9 0.08454 -0.00121 -0.00633 -0.03378 -0.04012 0.04441 D10 -3.06309 -0.00085 -0.00556 -0.03498 -0.04030 -3.10339 D11 -3.01421 -0.00181 -0.00143 -0.20499 -0.20728 3.06169 D12 0.12135 -0.00145 -0.00067 -0.20619 -0.20746 -0.08611 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.13512 0.00036 0.00071 -0.00136 -0.00032 3.13480 D15 -3.13512 -0.00036 -0.00071 0.00136 0.00032 -3.13480 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007763 0.000450 NO RMS Force 0.003365 0.000300 NO Maximum Displacement 0.230904 0.001800 NO RMS Displacement 0.073237 0.001200 NO Predicted change in Energy=-2.618329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548144 0.256111 0.345050 2 8 0 0.812729 0.215997 0.650419 3 6 0 1.307327 1.520635 0.639118 4 6 0 0.200238 2.415323 0.205417 5 6 0 -0.895170 1.668790 0.031809 6 1 0 0.332252 3.482119 0.079324 7 1 0 -1.889736 1.967809 -0.272832 8 8 0 -1.212396 -0.732264 0.246843 9 8 0 2.460244 1.770680 0.828909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395290 0.000000 3 C 2.264568 1.395290 0.000000 4 C 2.289491 2.325985 1.488022 0.000000 5 C 1.488022 2.325985 2.289491 1.336926 0.000000 6 H 3.354524 3.350307 2.260875 1.082303 2.190202 7 H 2.260875 3.350307 3.354524 2.190202 1.082303 8 O 1.194890 2.272268 3.402710 3.450298 2.431447 9 O 3.402710 2.272268 1.194890 2.431447 3.450298 6 7 8 9 6 H 0.000000 7 H 2.711896 0.000000 8 O 4.491662 2.831828 0.000000 9 O 2.831828 4.491662 4.482390 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058453 -0.151175 1.132284 2 8 0 0.134311 -0.962971 0.000000 3 6 0 0.058453 -0.151175 -1.132284 4 6 0 -0.174759 1.243347 -0.668463 5 6 0 -0.174759 1.243347 0.668463 6 1 0 -0.307031 2.068725 -1.355948 7 1 0 -0.307031 2.068725 1.355948 8 8 0 0.058453 -0.596235 2.241195 9 8 0 0.058453 -0.596235 -2.241195 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8563933 2.4540662 1.8078933 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.6500814347 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 109 RedAO= T EigKep= 8.35D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\MA opt631 anny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979155 0.000000 0.000000 -0.203113 Ang= -23.44 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. 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) = -379.288222047 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007299460 0.000303619 -0.013253181 2 8 -0.002775727 0.001991419 0.008950601 3 6 0.000041118 -0.004643020 -0.014403534 4 6 -0.004230885 0.001152520 0.004114070 5 6 -0.000480281 0.003708598 0.004708492 6 1 0.000627658 -0.000164006 -0.000326598 7 1 0.000004494 -0.000588699 -0.000425362 8 8 -0.004937956 -0.004079936 0.004573654 9 8 0.004452120 0.002319504 0.006061858 ------------------------------------------------------------------- Cartesian Forces: Max 0.014403534 RMS 0.005260209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005744000 RMS 0.002390243 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.55D-04 DEPred=-2.62D-03 R= 2.12D-01 Trust test= 2.12D-01 RLast= 5.34D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.00578 0.01428 0.01543 0.02183 Eigenvalues --- 0.02979 0.15271 0.15999 0.21168 0.22702 Eigenvalues --- 0.24776 0.25002 0.28305 0.30118 0.34667 Eigenvalues --- 0.37230 0.37250 0.37573 0.56395 0.80209 Eigenvalues --- 0.81090 RFO step: Lambda=-4.24382572D-03 EMin= 4.41168188D-03 Quartic linear search produced a step of -0.41655. Iteration 1 RMS(Cart)= 0.04434435 RMS(Int)= 0.01455478 Iteration 2 RMS(Cart)= 0.00945513 RMS(Int)= 0.00431993 Iteration 3 RMS(Cart)= 0.00016727 RMS(Int)= 0.00431505 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00431505 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63672 -0.00013 0.00969 -0.02926 -0.02033 2.61639 R2 2.81195 0.00188 -0.00229 0.01726 0.01526 2.82722 R3 2.25801 0.00574 0.00535 -0.00748 -0.00213 2.25589 R4 2.63672 -0.00013 0.00969 -0.02926 -0.02033 2.61639 R5 2.81195 0.00188 -0.00229 0.01726 0.01526 2.82722 R6 2.25801 0.00574 0.00535 -0.00748 -0.00213 2.25589 R7 2.52642 -0.00095 0.00311 -0.01311 -0.00906 2.51736 R8 2.04526 -0.00005 -0.00124 0.00293 0.00169 2.04695 R9 2.04526 -0.00005 -0.00124 0.00293 0.00169 2.04695 A1 1.87635 -0.00025 0.00481 -0.00546 -0.01345 1.86291 A2 2.13697 0.00060 0.00705 -0.01325 -0.01048 2.12648 A3 2.26314 0.00038 -0.00939 0.03851 0.02389 2.28703 A4 1.89344 0.00066 -0.01142 0.03401 0.01164 1.90509 A5 1.87635 -0.00025 0.00481 -0.00546 -0.01345 1.86291 A6 2.13697 0.00060 0.00705 -0.01325 -0.01048 2.12648 A7 2.26314 0.00038 -0.00939 0.03851 0.02389 2.28703 A8 1.88778 0.00011 -0.00072 0.00136 -0.00292 1.88486 A9 2.13631 -0.00059 0.00600 -0.01947 -0.01168 2.12463 A10 2.25907 0.00048 -0.00528 0.01812 0.01460 2.27367 A11 1.88778 0.00011 -0.00072 0.00136 -0.00292 1.88486 A12 2.13631 -0.00059 0.00600 -0.01947 -0.01168 2.12463 A13 2.25907 0.00048 -0.00528 0.01812 0.01460 2.27367 D1 0.07226 -0.00454 0.02623 -0.30382 -0.27588 -0.20362 D2 3.10052 0.00161 0.09020 -0.13497 -0.05067 3.04985 D3 -0.04441 0.00281 -0.01671 0.18757 0.16796 0.12355 D4 3.10339 0.00290 -0.01679 0.18646 0.16871 -3.01108 D5 -3.06169 -0.00396 -0.08634 0.00725 -0.08243 3.13906 D6 0.08611 -0.00387 -0.08642 0.00614 -0.08168 0.00444 D7 -0.07226 0.00454 -0.02623 0.30382 0.27588 0.20362 D8 -3.10052 -0.00161 -0.09020 0.13497 0.05067 -3.04985 D9 0.04441 -0.00281 0.01671 -0.18757 -0.16796 -0.12355 D10 -3.10339 -0.00290 0.01679 -0.18646 -0.16871 3.01108 D11 3.06169 0.00396 0.08634 -0.00725 0.08243 -3.13906 D12 -0.08611 0.00387 0.08642 -0.00614 0.08168 -0.00444 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.13480 -0.00011 0.00013 0.00102 -0.00097 3.13382 D15 -3.13480 0.00011 -0.00013 -0.00102 0.00097 -3.13382 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005744 0.000450 NO RMS Force 0.002390 0.000300 NO Maximum Displacement 0.208987 0.001800 NO RMS Displacement 0.051868 0.001200 NO Predicted change in Energy=-3.530106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529106 0.250452 0.280356 2 8 0 0.769314 0.253983 0.761010 3 6 0 1.319749 1.510467 0.573376 4 6 0 0.195086 2.421246 0.193995 5 6 0 -0.896394 1.677390 0.021010 6 1 0 0.334035 3.491855 0.105632 7 1 0 -1.904854 1.966028 -0.249202 8 8 0 -1.184735 -0.746521 0.244782 9 8 0 2.464251 1.740302 0.823098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384535 0.000000 3 C 2.256494 1.384535 0.000000 4 C 2.290035 2.312633 1.496100 0.000000 5 C 1.496100 2.312633 2.290035 1.332132 0.000000 6 H 3.358904 3.332087 2.261927 1.083198 2.193946 7 H 2.261927 3.332087 3.358904 2.193946 1.083198 8 O 1.193763 2.255174 3.387390 3.455609 2.451237 9 O 3.387390 2.255174 1.193763 2.451237 3.455609 6 7 8 9 6 H 0.000000 7 H 2.732523 0.000000 8 O 4.504426 2.849651 0.000000 9 O 2.849651 4.504426 4.453520 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027129 -0.156242 1.128247 2 8 0 0.136264 -0.941925 0.000000 3 6 0 -0.027129 -0.156242 -1.128247 4 6 0 -0.027129 1.266678 -0.666066 5 6 0 -0.027129 1.266678 0.666066 6 1 0 -0.020708 2.093118 -1.366261 7 1 0 -0.020708 2.093118 1.366261 8 8 0 -0.024850 -0.623504 2.226760 9 8 0 -0.024850 -0.623504 -2.226760 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7627983 2.4790705 1.8176957 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.1642099029 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 109 RedAO= T EigKep= 8.01D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\MA opt631 anny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998592 0.000000 0.000000 0.053056 Ang= 6.08 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. 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) = -379.286525185 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002793782 0.007797352 0.016562855 2 8 0.008723155 -0.010017932 -0.011962023 3 6 -0.009702054 0.003089289 0.015467984 4 6 0.006713074 0.003294094 -0.003753704 5 6 -0.004515794 -0.004358502 -0.005533334 6 1 -0.000772848 -0.000552600 -0.000995768 7 1 0.000982373 0.000643603 -0.000717588 8 8 -0.006322630 -0.004722023 -0.005644503 9 8 0.007688506 0.004826720 -0.003423920 ------------------------------------------------------------------- Cartesian Forces: Max 0.016562855 RMS 0.007038191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007584271 RMS 0.003876602 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 1.70D-03 DEPred=-3.53D-03 R=-4.81D-01 Trust test=-4.81D-01 RLast= 5.49D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61488. Iteration 1 RMS(Cart)= 0.03239615 RMS(Int)= 0.00284444 Iteration 2 RMS(Cart)= 0.00225913 RMS(Int)= 0.00107877 Iteration 3 RMS(Cart)= 0.00000728 RMS(Int)= 0.00107876 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107876 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61639 0.00703 0.01250 0.00000 0.01270 2.62909 R2 2.82722 -0.00037 -0.00939 0.00000 -0.00946 2.81776 R3 2.25589 0.00758 0.00131 0.00000 0.00131 2.25719 R4 2.61639 0.00703 0.01250 0.00000 0.01270 2.62909 R5 2.82722 -0.00037 -0.00939 0.00000 -0.00946 2.81776 R6 2.25589 0.00758 0.00131 0.00000 0.00131 2.25719 R7 2.51736 0.00395 0.00557 0.00000 0.00532 2.52269 R8 2.04695 -0.00056 -0.00104 0.00000 -0.00104 2.04591 R9 2.04695 -0.00056 -0.00104 0.00000 -0.00104 2.04591 A1 1.86291 0.00157 0.00827 0.00000 0.01162 1.87453 A2 2.12648 0.00410 0.00645 0.00000 0.00799 2.13448 A3 2.28703 -0.00482 -0.01469 0.00000 -0.01319 2.27384 A4 1.90509 -0.00278 -0.00716 0.00000 -0.00490 1.90019 A5 1.86291 0.00157 0.00827 0.00000 0.01162 1.87453 A6 2.12648 0.00410 0.00645 0.00000 0.00799 2.13448 A7 2.28703 -0.00482 -0.01469 0.00000 -0.01319 2.27384 A8 1.88486 0.00066 0.00180 0.00000 0.00257 1.88742 A9 2.12463 0.00063 0.00718 0.00000 0.00680 2.13143 A10 2.27367 -0.00128 -0.00898 0.00000 -0.00936 2.26431 A11 1.88486 0.00066 0.00180 0.00000 0.00257 1.88742 A12 2.12463 0.00063 0.00718 0.00000 0.00680 2.13143 A13 2.27367 -0.00128 -0.00898 0.00000 -0.00936 2.26431 D1 -0.20362 0.00722 0.16963 0.00000 0.16954 -0.03407 D2 3.04985 0.00066 0.03115 0.00000 0.03234 3.08219 D3 0.12355 -0.00408 -0.10328 0.00000 -0.10269 0.02085 D4 -3.01108 -0.00456 -0.10374 0.00000 -0.10357 -3.11465 D5 3.13906 0.00419 0.05068 0.00000 0.05145 -3.09268 D6 0.00444 0.00370 0.05022 0.00000 0.05057 0.05500 D7 0.20362 -0.00722 -0.16963 0.00000 -0.16954 0.03407 D8 -3.04985 -0.00066 -0.03115 0.00000 -0.03234 -3.08219 D9 -0.12355 0.00408 0.10328 0.00000 0.10269 -0.02085 D10 3.01108 0.00456 0.10374 0.00000 0.10357 3.11465 D11 -3.13906 -0.00419 -0.05068 0.00000 -0.05145 3.09268 D12 -0.00444 -0.00370 -0.05022 0.00000 -0.05057 -0.05500 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.13382 0.00055 0.00060 0.00000 0.00106 3.13489 D15 -3.13382 -0.00055 -0.00060 0.00000 -0.00106 -3.13489 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007584 0.000450 NO RMS Force 0.003877 0.000300 NO Maximum Displacement 0.125714 0.001800 NO RMS Displacement 0.032075 0.001200 NO Predicted change in Energy=-1.098904D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541824 0.253673 0.319810 2 8 0 0.797778 0.227688 0.694485 3 6 0 1.312764 1.517595 0.613738 4 6 0 0.198034 2.417810 0.201010 5 6 0 -0.895753 1.672382 0.027659 6 1 0 0.332265 3.486267 0.089164 7 1 0 -1.895630 1.967932 -0.263928 8 8 0 -1.203104 -0.738255 0.245559 9 8 0 2.462816 1.760109 0.826559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.391255 0.000000 3 C 2.263491 1.391255 0.000000 4 C 2.290196 2.323757 1.491092 0.000000 5 C 1.491092 2.323757 2.290196 1.334948 0.000000 6 H 3.356620 3.346857 2.261023 1.082648 2.191344 7 H 2.261023 3.346857 3.356620 2.191344 1.082648 8 O 1.194456 2.266740 3.399118 3.453393 2.439901 9 O 3.399118 2.266740 1.194456 2.439901 3.453393 6 7 8 9 6 H 0.000000 7 H 2.719105 0.000000 8 O 4.497600 2.839475 0.000000 9 O 2.839475 4.497600 4.474187 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024962 -0.154800 1.131745 2 8 0 0.132101 -0.956837 0.000000 3 6 0 0.024962 -0.154800 -1.131745 4 6 0 -0.114499 1.255291 -0.667474 5 6 0 -0.114499 1.255291 0.667474 6 1 0 -0.190882 2.084338 -1.359553 7 1 0 -0.190882 2.084338 1.359553 8 8 0 0.024962 -0.607492 2.237094 9 8 0 0.024962 -0.607492 -2.237094 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8177565 2.4614421 1.8093351 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.7628947705 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 109 RedAO= T EigKep= 8.22D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\MA opt631 anny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 0.000000 0.000000 0.021973 Ang= 2.52 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999517 0.000000 0.000000 -0.031067 Ang= -3.56 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.289305837 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004113677 0.003215767 -0.001433134 2 8 0.001033469 -0.001548205 0.000136606 3 6 -0.004047205 -0.002345964 -0.002726527 4 6 0.000411145 0.001729918 0.001255870 5 6 -0.001991073 0.000092780 0.000875150 6 1 0.000102071 -0.000327798 -0.000582019 7 1 0.000388823 -0.000132373 -0.000536572 8 8 -0.005274930 -0.003933268 0.000670169 9 8 0.005264023 0.003249144 0.002340456 ------------------------------------------------------------------- Cartesian Forces: Max 0.005274930 RMS 0.002434312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006145077 RMS 0.001690749 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 ITU= 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00537 0.01088 0.01415 0.01597 0.02188 Eigenvalues --- 0.05534 0.15206 0.15999 0.22108 0.22708 Eigenvalues --- 0.24988 0.25278 0.28309 0.30128 0.34685 Eigenvalues --- 0.37230 0.37250 0.37592 0.56490 0.80209 Eigenvalues --- 0.81492 RFO step: Lambda=-4.85578091D-04 EMin= 5.37250349D-03 Quartic linear search produced a step of 0.00021. Iteration 1 RMS(Cart)= 0.01956135 RMS(Int)= 0.00045798 Iteration 2 RMS(Cart)= 0.00054936 RMS(Int)= 0.00006908 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00006908 ClnCor: largest displacement from symmetrization is 5.24D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62909 0.00212 0.00000 0.00648 0.00646 2.63556 R2 2.81776 0.00052 0.00000 -0.00012 -0.00011 2.81765 R3 2.25719 0.00615 0.00000 0.00674 0.00674 2.26394 R4 2.62909 0.00212 0.00000 0.00648 0.00646 2.63556 R5 2.81776 0.00052 0.00000 -0.00012 -0.00011 2.81765 R6 2.25719 0.00615 0.00000 0.00674 0.00674 2.26394 R7 2.52269 0.00079 0.00000 0.00186 0.00188 2.52456 R8 2.04591 -0.00025 0.00000 -0.00071 -0.00071 2.04520 R9 2.04591 -0.00025 0.00000 -0.00071 -0.00071 2.04520 A1 1.87453 0.00014 0.00000 0.00157 0.00139 1.87592 A2 2.13448 0.00196 0.00000 0.00729 0.00721 2.14169 A3 2.27384 -0.00207 0.00000 -0.00819 -0.00826 2.26558 A4 1.90019 -0.00074 0.00000 -0.00327 -0.00340 1.89679 A5 1.87453 0.00014 0.00000 0.00157 0.00139 1.87592 A6 2.13448 0.00196 0.00000 0.00729 0.00721 2.14169 A7 2.27384 -0.00207 0.00000 -0.00819 -0.00826 2.26558 A8 1.88742 0.00023 0.00000 0.00070 0.00065 1.88807 A9 2.13143 -0.00009 0.00000 0.00051 0.00052 2.13195 A10 2.26431 -0.00014 0.00000 -0.00117 -0.00115 2.26316 A11 1.88742 0.00023 0.00000 0.00070 0.00065 1.88807 A12 2.13143 -0.00009 0.00000 0.00051 0.00052 2.13195 A13 2.26431 -0.00014 0.00000 -0.00117 -0.00115 2.26316 D1 -0.03407 -0.00001 -0.00002 0.03207 0.03197 -0.00211 D2 3.08219 0.00086 0.00000 0.05676 0.05689 3.13909 D3 0.02085 0.00002 0.00001 -0.01957 -0.01956 0.00129 D4 -3.11465 -0.00001 0.00001 -0.02628 -0.02629 -3.14094 D5 -3.09268 -0.00103 -0.00001 -0.04725 -0.04718 -3.13986 D6 0.05500 -0.00105 -0.00001 -0.05396 -0.05392 0.00109 D7 0.03407 0.00001 0.00002 -0.03207 -0.03197 0.00211 D8 -3.08219 -0.00086 0.00000 -0.05676 -0.05689 -3.13909 D9 -0.02085 -0.00002 -0.00001 0.01957 0.01956 -0.00129 D10 3.11465 0.00001 -0.00001 0.02628 0.02629 3.14094 D11 3.09268 0.00103 0.00001 0.04725 0.04718 3.13986 D12 -0.05500 0.00105 0.00001 0.05396 0.05392 -0.00109 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.13489 0.00002 0.00000 0.00740 0.00741 -3.14088 D15 -3.13489 -0.00002 0.00000 -0.00740 -0.00741 3.14088 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006145 0.000450 NO RMS Force 0.001691 0.000300 NO Maximum Displacement 0.070579 0.001800 NO RMS Displacement 0.019555 0.001200 NO Predicted change in Energy=-2.481461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539952 0.250447 0.311078 2 8 0 0.810704 0.217406 0.657136 3 6 0 1.316932 1.515934 0.605370 4 6 0 0.199449 2.416560 0.201282 5 6 0 -0.895152 1.670577 0.027802 6 1 0 0.332643 3.484648 0.088322 7 1 0 -1.894099 1.967099 -0.264588 8 8 0 -1.222514 -0.733346 0.272064 9 8 0 2.459335 1.775874 0.855589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394676 0.000000 3 C 2.266293 1.394676 0.000000 4 C 2.291466 2.327598 1.491034 0.000000 5 C 1.491034 2.327598 2.291466 1.335941 0.000000 6 H 3.357246 3.350666 2.260973 1.082272 2.191346 7 H 2.260973 3.350666 3.357246 2.191346 1.082272 8 O 1.198024 2.277320 3.408686 3.456718 2.438376 9 O 3.408686 2.277320 1.198024 2.438376 3.456718 6 7 8 9 6 H 0.000000 7 H 2.717697 0.000000 8 O 4.499305 2.833977 0.000000 9 O 2.833977 4.499305 4.493628 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000830 -0.158571 1.133147 2 8 0 0.005481 -0.971637 0.000000 3 6 0 0.000830 -0.158571 -1.133147 4 6 0 -0.004279 1.258034 -0.667971 5 6 0 -0.004279 1.258034 0.667971 6 1 0 -0.007872 2.091092 -1.358849 7 1 0 -0.007872 2.091092 1.358849 8 8 0 0.000830 -0.600165 2.246814 9 8 0 0.000830 -0.600165 -2.246814 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8432905 2.4445487 1.8011478 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.2707068259 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 109 RedAO= T EigKep= 8.29D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\MA opt631 anny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999004 0.000000 0.000000 0.044620 Ang= 5.11 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. 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) = -379.289540989 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000490372 -0.000119054 0.000162687 2 8 -0.000072049 0.000134056 -0.000121848 3 6 -0.000093713 -0.000517114 0.000070117 4 6 -0.000338205 -0.000022171 -0.000102455 5 6 0.000157980 0.000315984 -0.000023816 6 1 0.000158292 -0.000036812 0.000048692 7 1 -0.000030918 -0.000165761 0.000018705 8 8 0.000336336 0.000527257 0.000048799 9 8 -0.000608096 -0.000116384 -0.000100881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608096 RMS 0.000250594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626185 RMS 0.000255935 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 6 DE= -2.35D-04 DEPred=-2.48D-04 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 4.2426D-01 4.3970D-01 Trust test= 9.48D-01 RLast= 1.47D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00539 0.01068 0.01413 0.01595 0.02185 Eigenvalues --- 0.05495 0.15172 0.16000 0.21575 0.22710 Eigenvalues --- 0.25000 0.25808 0.28312 0.30038 0.35712 Eigenvalues --- 0.37230 0.37252 0.37592 0.56723 0.80209 Eigenvalues --- 0.84480 RFO step: Lambda=-7.18804586D-06 EMin= 5.38535334D-03 Quartic linear search produced a step of -0.01204. Iteration 1 RMS(Cart)= 0.00168222 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 ClnCor: largest displacement from symmetrization is 2.74D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63556 -0.00061 -0.00008 -0.00167 -0.00174 2.63381 R2 2.81765 -0.00002 0.00000 0.00006 0.00006 2.81770 R3 2.26394 -0.00063 -0.00008 -0.00068 -0.00076 2.26318 R4 2.63556 -0.00061 -0.00008 -0.00167 -0.00174 2.63381 R5 2.81765 -0.00002 0.00000 0.00006 0.00006 2.81770 R6 2.26394 -0.00063 -0.00008 -0.00068 -0.00076 2.26318 R7 2.52456 -0.00043 -0.00002 -0.00072 -0.00074 2.52382 R8 2.04520 -0.00002 0.00001 -0.00005 -0.00004 2.04516 R9 2.04520 -0.00002 0.00001 -0.00005 -0.00004 2.04516 A1 1.87592 0.00037 -0.00002 0.00137 0.00136 1.87728 A2 2.14169 -0.00017 -0.00009 -0.00059 -0.00068 2.14101 A3 2.26558 -0.00020 0.00010 -0.00078 -0.00068 2.26489 A4 1.89679 -0.00034 0.00004 -0.00126 -0.00122 1.89557 A5 1.87592 0.00037 -0.00002 0.00137 0.00136 1.87728 A6 2.14169 -0.00017 -0.00009 -0.00059 -0.00068 2.14101 A7 2.26558 -0.00020 0.00010 -0.00078 -0.00068 2.26489 A8 1.88807 -0.00020 -0.00001 -0.00074 -0.00075 1.88733 A9 2.13195 -0.00007 -0.00001 -0.00080 -0.00081 2.13114 A10 2.26316 0.00027 0.00001 0.00154 0.00155 2.26472 A11 1.88807 -0.00020 -0.00001 -0.00074 -0.00075 1.88733 A12 2.13195 -0.00007 -0.00001 -0.00080 -0.00081 2.13114 A13 2.26316 0.00027 0.00001 0.00154 0.00155 2.26472 D1 -0.00211 0.00003 -0.00038 0.00315 0.00277 0.00066 D2 3.13909 0.00003 -0.00068 0.00455 0.00387 -3.14023 D3 0.00129 -0.00002 0.00024 -0.00193 -0.00170 -0.00041 D4 -3.14094 0.00000 0.00032 -0.00161 -0.00130 3.14094 D5 -3.13986 -0.00002 0.00057 -0.00347 -0.00290 3.14042 D6 0.00109 -0.00001 0.00065 -0.00315 -0.00250 -0.00141 D7 0.00211 -0.00003 0.00038 -0.00315 -0.00277 -0.00066 D8 -3.13909 -0.00003 0.00068 -0.00455 -0.00387 3.14023 D9 -0.00129 0.00002 -0.00024 0.00193 0.00170 0.00041 D10 3.14094 0.00000 -0.00032 0.00161 0.00130 -3.14094 D11 3.13986 0.00002 -0.00057 0.00347 0.00290 -3.14042 D12 -0.00109 0.00001 -0.00065 0.00315 0.00250 0.00141 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14088 -0.00002 -0.00009 -0.00035 -0.00044 -3.14133 D15 3.14088 0.00002 0.00009 0.00035 0.00044 3.14133 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.005122 0.001800 NO RMS Displacement 0.001683 0.001200 NO Predicted change in Energy=-3.649823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.538852 0.251140 0.310749 2 8 0 0.811432 0.216968 0.654426 3 6 0 1.315991 1.515236 0.604718 4 6 0 0.199135 2.416776 0.200821 5 6 0 -0.895144 1.671013 0.027392 6 1 0 0.333834 3.484744 0.088732 7 1 0 -1.894683 1.965985 -0.264459 8 8 0 -1.221759 -0.732021 0.274290 9 8 0 2.457389 1.775359 0.857387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393753 0.000000 3 C 2.263802 1.393753 0.000000 4 C 2.290565 2.328050 1.491065 0.000000 5 C 1.491065 2.328050 2.290565 1.335548 0.000000 6 H 3.356646 3.350592 2.260495 1.082250 2.191751 7 H 2.260495 3.350592 3.356646 2.191751 1.082250 8 O 1.197621 2.275730 3.405806 3.455323 2.437664 9 O 3.405806 2.275730 1.197621 2.437664 3.455323 6 7 8 9 6 H 0.000000 7 H 2.719864 0.000000 8 O 4.498378 2.832369 0.000000 9 O 2.832369 4.498378 4.490332 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000637 -0.158633 1.131901 2 8 0 -0.003163 -0.971863 0.000000 3 6 0 -0.000637 -0.158633 -1.131901 4 6 0 0.002822 1.258353 -0.667774 5 6 0 0.002822 1.258353 0.667774 6 1 0 0.004632 2.090325 -1.359932 7 1 0 0.004632 2.090325 1.359932 8 8 0 -0.000637 -0.600149 2.245166 9 8 0 -0.000637 -0.600149 -2.245166 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8415223 2.4481609 1.8029841 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3777585813 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 109 RedAO= T EigKep= 8.27D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\MA opt631 anny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002945 Ang= 0.34 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. 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) = -379.289544119 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184482 0.000016880 0.000113527 2 8 -0.000098244 0.000155017 -0.000046704 3 6 -0.000102820 -0.000178919 0.000067993 4 6 -0.000017240 0.000079271 -0.000058189 5 6 -0.000054247 0.000054051 -0.000064054 6 1 0.000088645 -0.000019579 0.000043531 7 1 -0.000021723 -0.000094796 0.000026039 8 8 -0.000246820 -0.000181378 -0.000081865 9 8 0.000267965 0.000169453 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267965 RMS 0.000117304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292132 RMS 0.000093552 Search for a local minimum. Step number 7 out of a maximum of 48 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 2 4 3 5 6 7 DE= -3.13D-06 DEPred=-3.65D-06 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 7.1352D-01 3.0916D-02 Trust test= 8.58D-01 RLast= 1.03D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 0 1 0 Eigenvalues --- 0.00539 0.01188 0.01411 0.01596 0.02187 Eigenvalues --- 0.05565 0.13146 0.16000 0.20316 0.22711 Eigenvalues --- 0.25000 0.27326 0.28311 0.30429 0.35913 Eigenvalues --- 0.37226 0.37230 0.37590 0.58194 0.80209 Eigenvalues --- 0.94141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.86186230D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87773 0.12227 Iteration 1 RMS(Cart)= 0.00055068 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 1.91D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63381 0.00002 0.00021 -0.00033 -0.00011 2.63370 R2 2.81770 0.00003 -0.00001 0.00010 0.00009 2.81780 R3 2.26318 0.00029 0.00009 0.00018 0.00028 2.26345 R4 2.63381 0.00002 0.00021 -0.00033 -0.00011 2.63370 R5 2.81770 0.00003 -0.00001 0.00010 0.00009 2.81780 R6 2.26318 0.00029 0.00009 0.00018 0.00028 2.26345 R7 2.52382 0.00013 0.00009 0.00003 0.00012 2.52394 R8 2.04516 -0.00001 0.00001 -0.00004 -0.00004 2.04512 R9 2.04516 -0.00001 0.00001 -0.00004 -0.00004 2.04512 A1 1.87728 -0.00007 -0.00017 0.00008 -0.00009 1.87719 A2 2.14101 0.00017 0.00008 0.00046 0.00054 2.14156 A3 2.26489 -0.00010 0.00008 -0.00054 -0.00045 2.26444 A4 1.89557 0.00012 0.00015 0.00005 0.00020 1.89577 A5 1.87728 -0.00007 -0.00017 0.00008 -0.00009 1.87719 A6 2.14101 0.00017 0.00008 0.00046 0.00054 2.14156 A7 2.26489 -0.00010 0.00008 -0.00054 -0.00045 2.26444 A8 1.88733 0.00001 0.00009 -0.00010 -0.00001 1.88732 A9 2.13114 -0.00011 0.00010 -0.00077 -0.00068 2.13047 A10 2.26472 0.00009 -0.00019 0.00088 0.00069 2.26540 A11 1.88733 0.00001 0.00009 -0.00010 -0.00001 1.88732 A12 2.13114 -0.00011 0.00010 -0.00077 -0.00068 2.13047 A13 2.26472 0.00009 -0.00019 0.00088 0.00069 2.26540 D1 0.00066 0.00001 -0.00034 -0.00024 -0.00058 0.00009 D2 -3.14023 -0.00002 -0.00047 -0.00063 -0.00111 -3.14134 D3 -0.00041 0.00000 0.00021 0.00015 0.00035 -0.00005 D4 3.14094 0.00000 0.00016 0.00058 0.00074 -3.14150 D5 3.14042 0.00003 0.00035 0.00058 0.00093 3.14136 D6 -0.00141 0.00003 0.00031 0.00101 0.00132 -0.00009 D7 -0.00066 -0.00001 0.00034 0.00024 0.00058 -0.00009 D8 3.14023 0.00002 0.00047 0.00063 0.00111 3.14134 D9 0.00041 0.00000 -0.00021 -0.00015 -0.00035 0.00005 D10 -3.14094 0.00000 -0.00016 -0.00058 -0.00074 3.14150 D11 -3.14042 -0.00003 -0.00035 -0.00058 -0.00093 -3.14136 D12 0.00141 -0.00003 -0.00031 -0.00101 -0.00132 0.00009 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14133 0.00000 0.00005 -0.00048 -0.00042 3.14143 D15 3.14133 0.00000 -0.00005 0.00048 0.00042 -3.14143 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.001428 0.001800 YES RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-4.590331D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3938 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4911 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1976 -DE/DX = 0.0003 ! ! R4 R(2,3) 1.3938 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4911 -DE/DX = 0.0 ! ! R6 R(3,9) 1.1976 -DE/DX = 0.0003 ! ! R7 R(4,5) 1.3355 -DE/DX = 0.0001 ! ! R8 R(4,6) 1.0822 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0822 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5601 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 122.671 -DE/DX = 0.0002 ! ! A3 A(5,1,8) 129.7689 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 108.608 -DE/DX = 0.0001 ! ! A5 A(2,3,4) 107.5601 -DE/DX = -0.0001 ! ! A6 A(2,3,9) 122.671 -DE/DX = 0.0002 ! ! A7 A(4,3,9) 129.7689 -DE/DX = -0.0001 ! ! A8 A(3,4,5) 108.1359 -DE/DX = 0.0 ! ! A9 A(3,4,6) 122.1054 -DE/DX = -0.0001 ! ! A10 A(5,4,6) 129.7587 -DE/DX = 0.0001 ! ! A11 A(1,5,4) 108.1359 -DE/DX = 0.0 ! ! A12 A(1,5,7) 122.1054 -DE/DX = -0.0001 ! ! A13 A(4,5,7) 129.7587 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 0.038 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) -179.922 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -0.0233 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) -180.0372 -DE/DX = 0.0 ! ! D5 D(8,1,5,4) 179.9329 -DE/DX = 0.0 ! ! D6 D(8,1,5,7) -0.0809 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.038 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) 179.922 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0233 -DE/DX = 0.0 ! ! D10 D(2,3,4,6) 180.0372 -DE/DX = 0.0 ! ! D11 D(9,3,4,5) -179.9329 -DE/DX = 0.0 ! ! D12 D(9,3,4,6) 0.0809 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,7) 180.0153 -DE/DX = 0.0 ! ! D15 D(6,4,5,1) -180.0153 -DE/DX = 0.0 ! ! D16 D(6,4,5,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.538852 0.251140 0.310749 2 8 0 0.811432 0.216968 0.654426 3 6 0 1.315991 1.515236 0.604718 4 6 0 0.199135 2.416776 0.200821 5 6 0 -0.895144 1.671013 0.027392 6 1 0 0.333834 3.484744 0.088732 7 1 0 -1.894683 1.965985 -0.264459 8 8 0 -1.221759 -0.732021 0.274290 9 8 0 2.457389 1.775359 0.857387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393753 0.000000 3 C 2.263802 1.393753 0.000000 4 C 2.290565 2.328050 1.491065 0.000000 5 C 1.491065 2.328050 2.290565 1.335548 0.000000 6 H 3.356646 3.350592 2.260495 1.082250 2.191751 7 H 2.260495 3.350592 3.356646 2.191751 1.082250 8 O 1.197621 2.275730 3.405806 3.455323 2.437664 9 O 3.405806 2.275730 1.197621 2.437664 3.455323 6 7 8 9 6 H 0.000000 7 H 2.719864 0.000000 8 O 4.498378 2.832369 0.000000 9 O 2.832369 4.498378 4.490332 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000637 -0.158633 1.131901 2 8 0 -0.003163 -0.971863 0.000000 3 6 0 -0.000637 -0.158633 -1.131901 4 6 0 0.002822 1.258353 -0.667774 5 6 0 0.002822 1.258353 0.667774 6 1 0 0.004632 2.090325 -1.359932 7 1 0 0.004632 2.090325 1.359932 8 8 0 -0.000637 -0.600149 2.245166 9 8 0 -0.000637 -0.600149 -2.245166 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8415223 2.4481609 1.8029841 ********************************************************************** 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") (A") (A') (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (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 -- -19.22784 -19.18053 -19.18053 -10.35450 -10.35448 Alpha occ. eigenvalues -- -10.25824 -10.25736 -1.15251 -1.08992 -1.05185 Alpha occ. eigenvalues -- -0.85824 -0.70968 -0.64282 -0.60612 -0.52407 Alpha occ. eigenvalues -- -0.50824 -0.48824 -0.47194 -0.45197 -0.42649 Alpha occ. eigenvalues -- -0.42010 -0.34697 -0.33140 -0.32676 -0.29925 Alpha virt. eigenvalues -- -0.11710 0.02382 0.05111 0.08969 0.12217 Alpha virt. eigenvalues -- 0.14163 0.18406 0.21142 0.27822 0.29612 Alpha virt. eigenvalues -- 0.38959 0.39437 0.46757 0.48059 0.49209 Alpha virt. eigenvalues -- 0.55423 0.55905 0.58279 0.59875 0.62364 Alpha virt. eigenvalues -- 0.63888 0.64874 0.74309 0.75736 0.79806 Alpha virt. eigenvalues -- 0.80602 0.84900 0.89711 0.92567 0.95141 Alpha virt. eigenvalues -- 0.96288 0.99198 1.01932 1.02265 1.07458 Alpha virt. eigenvalues -- 1.12124 1.12766 1.29043 1.31578 1.34270 Alpha virt. eigenvalues -- 1.35544 1.41034 1.46620 1.49194 1.50487 Alpha virt. eigenvalues -- 1.59355 1.70081 1.73203 1.73931 1.76538 Alpha virt. eigenvalues -- 1.76979 1.77838 1.78250 1.79938 1.90534 Alpha virt. eigenvalues -- 1.92730 1.97069 2.03900 2.05355 2.10192 Alpha virt. eigenvalues -- 2.22341 2.24737 2.28001 2.30510 2.49435 Alpha virt. eigenvalues -- 2.50524 2.59217 2.61037 2.61897 2.66448 Alpha virt. eigenvalues -- 2.73538 2.79892 2.90857 2.95348 3.00351 Alpha virt. eigenvalues -- 3.12326 3.20127 3.93501 3.97150 4.07784 Alpha virt. eigenvalues -- 4.31358 4.33423 4.42588 4.78314 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.302528 0.229057 -0.038058 -0.028158 0.337070 0.004141 2 O 0.229057 8.316967 0.229057 -0.097182 -0.097182 0.002357 3 C -0.038058 0.229057 4.302528 0.337070 -0.028158 -0.027238 4 C -0.028158 -0.097182 0.337070 5.221365 0.464491 0.358031 5 C 0.337070 -0.097182 -0.028158 0.464491 5.221365 -0.029689 6 H 0.004141 0.002357 -0.027238 0.358031 -0.029689 0.501435 7 H -0.027238 0.002357 0.004141 -0.029689 0.358031 -0.001875 8 O 0.608896 -0.062983 -0.000106 0.004173 -0.069335 -0.000037 9 O -0.000106 -0.062983 0.608896 -0.069335 0.004173 -0.000049 7 8 9 1 C -0.027238 0.608896 -0.000106 2 O 0.002357 -0.062983 -0.062983 3 C 0.004141 -0.000106 0.608896 4 C -0.029689 0.004173 -0.069335 5 C 0.358031 -0.069335 0.004173 6 H -0.001875 -0.000037 -0.000049 7 H 0.501435 -0.000049 -0.000037 8 O -0.000049 7.933758 -0.000026 9 O -0.000037 -0.000026 7.933758 Mulliken charges: 1 1 C 0.611867 2 O -0.459467 3 C 0.611867 4 C -0.160766 5 C -0.160766 6 H 0.192924 7 H 0.192924 8 O -0.414291 9 O -0.414291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.611867 2 O -0.459467 3 C 0.611867 4 C 0.032157 5 C 0.032157 8 O -0.414291 9 O -0.414291 Electronic spatial extent (au): = 611.6230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0067 Y= 4.0749 Z= 0.0000 Tot= 4.0749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7053 YY= -35.6209 ZZ= -46.9554 XY= 0.0024 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0553 YY= 4.1397 ZZ= -7.1949 XY= 0.0024 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0276 YYY= 4.4713 ZZZ= 0.0000 XYY= 0.0299 XXY= -4.2867 XXZ= 0.0000 XZZ= 0.0086 YZZ= 11.1275 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.0820 YYYY= -199.1448 ZZZZ= -547.6165 XXXY= -0.2268 XXXZ= 0.0000 YYYX= -0.1580 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.5528 XXZZ= -80.8695 YYZZ= -108.4824 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0564 N-N= 2.743777585813D+02 E-N=-1.436301829046D+03 KE= 3.759885492810D+02 Symmetry A' KE= 2.247408094504D+02 Symmetry A" KE= 1.512477398307D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|6-31G(d)|C4H2O3|DD611|04-De c-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required| |0,1|C,-0.5388516862,0.2511398057,0.3107492747|O,0.8114322587,0.216968 4671,0.6544258995|C,1.3159911382,1.5152355685,0.6047176982|C,0.1991353 651,2.4167760251,0.2008214407|C,-0.8951439279,1.6710126647,0.027392428 7|H,0.3338344587,3.4847443343,0.0887317783|H,-1.8946828319,1.965985317 5,-0.2644591799|O,-1.2217585109,-0.7320207141,0.2742904322|O,2.4573891 752,1.7753588546,0.8573874099||Version=EM64W-G09RevD.01|State=1-A'|HF= -379.2895441|RMSD=3.941e-009|RMSF=1.173e-004|Dipole=-0.8330458,1.31304 79,-0.390005|Quadrupole=-2.6267442,0.4362464,2.1904978,-3.8298909,-0.7 091119,-0.7128845|PG=CS [SG(O1),X(C4H2O2)]||@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 20:16:54 2013.