Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3132. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Maleic Anhydride DFT Opt.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; ------------------------ Maleic Anhydride DFT Opt ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.29411 0.162 -0.18737 C 0.51072 2.49205 -0.01299 H 0.5496 3.56132 -0.007 C -0.58868 1.742 -0.0087 H -1.59842 2.09587 0.00138 C 1.71061 1.53825 -0.01008 C -0.13828 0.27687 -0.00286 O 2.90629 1.90417 0.13144 O -0.91437 -0.70241 0.14635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4488 estimate D2E/DX2 ! ! R2 R(1,7) 1.4488 estimate D2E/DX2 ! ! R3 R(2,3) 1.07 estimate D2E/DX2 ! ! R4 R(2,4) 1.3309 estimate D2E/DX2 ! ! R5 R(2,6) 1.5328 estimate D2E/DX2 ! ! R6 R(4,5) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.5328 estimate D2E/DX2 ! ! R8 R(6,8) 1.2584 estimate D2E/DX2 ! ! R9 R(7,9) 1.2584 estimate D2E/DX2 ! ! A1 A(6,1,7) 101.1473 estimate D2E/DX2 ! ! A2 A(3,2,4) 126.3835 estimate D2E/DX2 ! ! A3 A(3,2,6) 126.3972 estimate D2E/DX2 ! ! A4 A(4,2,6) 107.2152 estimate D2E/DX2 ! ! A5 A(2,4,5) 126.3835 estimate D2E/DX2 ! ! A6 A(2,4,7) 107.2152 estimate D2E/DX2 ! ! A7 A(5,4,7) 126.3972 estimate D2E/DX2 ! ! A8 A(1,6,2) 111.4582 estimate D2E/DX2 ! ! A9 A(1,6,8) 124.2738 estimate D2E/DX2 ! ! A10 A(2,6,8) 124.2679 estimate D2E/DX2 ! ! A11 A(1,7,4) 111.4582 estimate D2E/DX2 ! ! A12 A(1,7,9) 124.2738 estimate D2E/DX2 ! ! A13 A(4,7,9) 124.2679 estimate D2E/DX2 ! ! D1 D(7,1,6,2) -11.8171 estimate D2E/DX2 ! ! D2 D(7,1,6,8) 168.0351 estimate D2E/DX2 ! ! D3 D(6,1,7,4) 11.8171 estimate D2E/DX2 ! ! D4 D(6,1,7,9) -168.0351 estimate D2E/DX2 ! ! D5 D(3,2,4,5) 0.0 estimate D2E/DX2 ! ! D6 D(3,2,4,7) -179.2941 estimate D2E/DX2 ! ! D7 D(6,2,4,5) 179.2941 estimate D2E/DX2 ! ! D8 D(6,2,4,7) 0.0 estimate D2E/DX2 ! ! D9 D(3,2,6,1) -172.8804 estimate D2E/DX2 ! ! D10 D(3,2,6,8) 7.2674 estimate D2E/DX2 ! ! D11 D(4,2,6,1) 7.8256 estimate D2E/DX2 ! ! D12 D(4,2,6,8) -172.0267 estimate D2E/DX2 ! ! D13 D(2,4,7,1) -7.8256 estimate D2E/DX2 ! ! D14 D(2,4,7,9) 172.0267 estimate D2E/DX2 ! ! D15 D(5,4,7,1) 172.8804 estimate D2E/DX2 ! ! D16 D(5,4,7,9) -7.2674 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 8 0 1.294106 0.162002 -0.187366 2 6 0 0.510718 2.492045 -0.012993 3 1 0 0.549601 3.561322 -0.007001 4 6 0 -0.588682 1.742000 -0.008701 5 1 0 -1.598421 2.095873 0.001384 6 6 0 1.710614 1.538247 -0.010082 7 6 0 -0.138277 0.276874 -0.002864 8 8 0 2.906291 1.904171 0.131435 9 8 0 -0.914368 -0.702405 0.146349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.464388 0.000000 3 H 3.484566 1.070000 0.000000 4 C 2.464388 1.330890 2.146072 0.000000 5 H 3.484566 2.146072 2.600309 1.070000 0.000000 6 C 1.448778 1.532805 2.332551 2.308307 3.355710 7 C 1.448778 2.308307 3.355710 1.532805 2.332551 8 O 2.394979 2.470876 2.884320 3.501539 4.510664 9 O 2.394979 3.501539 4.510664 2.470876 2.884320 6 7 8 9 6 C 0.000000 7 C 2.238193 0.000000 8 O 1.258400 3.454783 0.000000 9 O 3.454783 1.258400 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 8 0 0.578670 -0.936871 0.000000 2 6 0 -0.447826 1.202450 0.665445 3 1 0 -0.769141 2.001700 1.300154 4 6 0 -0.447826 1.202450 -0.665445 5 1 0 -0.769141 2.001700 -1.300154 6 6 0 0.081530 -0.162641 1.119097 7 6 0 0.081530 -0.162641 -1.119097 8 8 0 0.081530 -0.561634 2.312569 9 8 0 0.081530 -0.561634 -2.312569 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3897424 2.3360298 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 266.5679393284 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) = -379.263091322 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 O 8.301887 -0.072641 0.001359 -0.072641 0.001359 0.196147 2 C -0.072641 5.213424 0.367273 0.427401 -0.034847 0.330541 3 H 0.001359 0.367273 0.492079 -0.034847 -0.001728 -0.024536 4 C -0.072641 0.427401 -0.034847 5.213424 0.367273 -0.031234 5 H 0.001359 -0.034847 -0.001728 0.367273 0.492079 0.004057 6 C 0.196147 0.330541 -0.024536 -0.031234 0.004057 4.416657 7 C 0.196147 -0.031234 0.004057 0.330541 -0.024536 -0.038813 8 O -0.046017 -0.064089 -0.001292 0.005129 -0.000046 0.537122 9 O -0.046017 0.005129 -0.000046 -0.064089 -0.001292 -0.000587 7 8 9 1 O 0.196147 -0.046017 -0.046017 2 C -0.031234 -0.064089 0.005129 3 H 0.004057 -0.001292 -0.000046 4 C 0.330541 0.005129 -0.064089 5 H -0.024536 -0.000046 -0.001292 6 C -0.038813 0.537122 -0.000587 7 C 4.416657 -0.000587 0.537122 8 O -0.000587 8.007370 -0.000015 9 O 0.537122 -0.000015 8.007370 Mulliken charges: 1 1 O -0.459583 2 C -0.140958 3 H 0.197680 4 C -0.140958 5 H 0.197680 6 C 0.610645 7 C 0.610645 8 O -0.437575 9 O -0.437575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.459583 2 C 0.056722 4 C 0.056722 6 C 0.610645 7 C 0.610645 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= 2.665679393284D+02 E-N=-1.420147681167D+03 KE= 3.752805621901D+02 Symmetry A' KE= 2.243509498105D+02 Symmetry A" KE= 1.509296123796D+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 8 -0.035930009 0.052777886 0.019661737 2 6 0.012214120 -0.034614906 -0.001283770 3 1 0.009932994 0.008089185 0.001216503 4 6 0.027767322 -0.024004014 -0.001344484 5 1 -0.011148429 -0.006293236 0.001298797 6 6 0.075849861 0.034575971 0.002548065 7 6 -0.059846833 -0.058000653 0.003077773 8 8 -0.083116363 -0.036543463 -0.012299626 9 8 0.064277337 0.064013231 -0.012874995 ------------------------------------------------------------------- Cartesian Forces: Max 0.083116363 RMS 0.037610438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090982985 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=-4.21699562D-02 EMin= 5.49489385D-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 1.27D-08 for atom 5. 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 2.73779 -0.03250 0.00000 -0.07804 -0.07780 2.65999 R3 2.02201 0.00845 0.00000 0.02028 0.02028 2.04229 R4 2.51502 0.01101 0.00000 0.01917 0.01888 2.53389 R5 2.89658 -0.03058 0.00000 -0.09002 -0.09012 2.80647 R6 2.02201 0.00845 0.00000 0.02028 0.02028 2.04229 R7 2.89658 -0.03058 0.00000 -0.09002 -0.09012 2.80647 R8 2.37803 -0.09098 0.00000 -0.10717 -0.10717 2.27086 R9 2.37803 -0.09098 0.00000 -0.10717 -0.10717 2.27086 A1 1.76535 0.03079 0.00000 0.10037 0.10068 1.86603 A2 2.20581 0.00882 0.00000 0.04005 0.04060 2.24640 A3 2.20605 -0.01069 0.00000 -0.05588 -0.05532 2.15072 A4 1.87126 0.00188 0.00000 0.01592 0.01478 1.88604 A5 2.20581 0.00882 0.00000 0.04005 0.04060 2.24640 A6 1.87126 0.00188 0.00000 0.01592 0.01478 1.88604 A7 2.20605 -0.01069 0.00000 -0.05588 -0.05532 2.15072 A8 1.94531 -0.01679 0.00000 -0.05668 -0.05742 1.88789 A9 2.16899 -0.00438 0.00000 -0.01519 -0.01510 2.15389 A10 2.16888 0.02117 0.00000 0.07177 0.07170 2.24058 A11 1.94531 -0.01679 0.00000 -0.05668 -0.05742 1.88789 A12 2.16899 -0.00438 0.00000 -0.01519 -0.01510 2.15389 A13 2.16888 0.02117 0.00000 0.07177 0.07170 2.24058 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 0.20625 -0.00263 0.00000 -0.07055 -0.07101 0.13524 D4 -2.93277 -0.00029 0.00000 -0.03050 -0.03335 -2.96612 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.12927 -0.00127 0.00000 -0.00689 -0.00584 -3.13512 D7 3.12927 0.00127 0.00000 0.00689 0.00584 3.13512 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.01733 -0.00278 0.00000 -0.04629 -0.04576 -3.06309 D10 0.12684 -0.00039 0.00000 -0.00609 -0.00549 0.12135 D11 0.13658 -0.00422 0.00000 -0.05406 -0.05204 0.08454 D12 -3.00243 -0.00184 0.00000 -0.01386 -0.01178 -3.01421 D13 -0.13658 0.00422 0.00000 0.05406 0.05204 -0.08454 D14 3.00243 0.00184 0.00000 0.01386 0.01178 3.01421 D15 3.01733 0.00278 0.00000 0.04629 0.04576 3.06309 D16 -0.12684 0.00039 0.00000 0.00609 0.00549 -0.12135 Item Value Threshold Converged? Maximum Force 0.090983 0.000450 NO RMS Force 0.024982 0.000300 NO Maximum Displacement 0.159083 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 8 0 1.236919 0.246185 -0.124661 2 6 0 0.527396 2.476473 -0.010754 3 1 0 0.610459 3.553998 -0.006293 4 6 0 -0.580255 1.720798 -0.006430 5 1 0 -1.613797 2.036540 0.002390 6 6 0 1.703482 1.569618 -0.014216 7 6 0 -0.164907 0.294944 -0.006922 8 8 0 2.865273 1.854144 0.101266 9 8 0 -0.852988 -0.682573 0.115781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.343199 0.000000 3 H 3.368693 1.080731 0.000000 4 C 2.343199 1.340878 2.185960 0.000000 5 H 3.368693 2.185960 2.692595 1.080731 0.000000 6 C 1.407606 1.485118 2.265508 2.288749 3.350019 7 C 1.407606 2.288749 3.350019 1.485118 2.265508 8 O 2.299590 2.421882 2.825821 3.449789 4.483873 9 O 2.299590 3.449789 4.483873 2.421882 2.825821 6 7 8 9 6 C 0.000000 7 C 2.261797 0.000000 8 O 1.201687 3.409517 0.000000 9 O 3.409517 1.201687 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 8 0 0.400498 -0.917750 0.000000 2 6 0 -0.323234 1.207646 0.670439 3 1 0 -0.559820 2.017103 1.346297 4 6 0 -0.323234 1.207646 -0.670439 5 1 0 -0.559820 2.017103 -1.346297 6 6 0 0.064088 -0.150122 1.130899 7 6 0 0.064088 -0.150122 -1.130899 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 273.6317409248 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Maleic Anhydride DFT Opt.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 8 -0.006516590 0.009588473 0.006397270 2 6 -0.009063250 -0.005117271 -0.001629241 3 1 0.002214602 0.000753746 0.001103242 4 6 0.008061875 0.006566037 -0.001696091 5 1 -0.001503729 -0.001783018 0.001117757 6 6 0.008161593 -0.000283134 0.001280728 7 6 -0.002706604 -0.007697766 0.001323153 8 8 -0.005660870 -0.005336784 -0.003923672 9 8 0.007012973 0.003309717 -0.003973146 ------------------------------------------------------------------- Cartesian Forces: Max 0.009588473 RMS 0.005088782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007762839 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=-3.05733584D-03 EMin= 5.31964252D-03 Quartic linear search produced a step of 0.12154. Iteration 1 RMS(Cart)= 0.06953358 RMS(Int)= 0.00765633 Iteration 2 RMS(Cart)= 0.00778044 RMS(Int)= 0.00183611 Iteration 3 RMS(Cart)= 0.00007158 RMS(Int)= 0.00183409 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00183409 ClnCor: largest displacement from symmetrization is 2.25D-09 for atom 4. 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 2.65999 -0.00776 -0.00946 -0.01412 -0.02327 2.63672 R3 2.04229 0.00093 0.00246 0.00051 0.00297 2.04526 R4 2.53389 -0.00412 0.00229 -0.00940 -0.00747 2.52642 R5 2.80647 0.00148 -0.01095 0.01655 0.00549 2.81195 R6 2.04229 0.00093 0.00246 0.00051 0.00297 2.04526 R7 2.80647 0.00148 -0.01095 0.01655 0.00549 2.81195 R8 2.27086 -0.00711 -0.01303 0.00018 -0.01284 2.25801 R9 2.27086 -0.00711 -0.01303 0.00018 -0.01284 2.25801 A1 1.86603 0.00564 0.01224 0.01296 0.02741 1.89344 A2 2.24640 0.00223 0.00493 0.00799 0.01267 2.25907 A3 2.15072 -0.00217 -0.00672 -0.00743 -0.01441 2.13631 A4 1.88604 -0.00006 0.00180 -0.00057 0.00174 1.88778 A5 2.24640 0.00223 0.00493 0.00799 0.01267 2.25907 A6 1.88604 -0.00006 0.00180 -0.00057 0.00174 1.88778 A7 2.15072 -0.00217 -0.00672 -0.00743 -0.01441 2.13631 A8 1.88789 -0.00263 -0.00698 -0.00161 -0.01154 1.87635 A9 2.15389 -0.00324 -0.00183 -0.01053 -0.01692 2.13697 A10 2.24058 0.00590 0.00871 0.01871 0.02255 2.26314 A11 1.88789 -0.00263 -0.00698 -0.00161 -0.01154 1.87635 A12 2.15389 -0.00324 -0.00183 -0.01053 -0.01692 2.13697 A13 2.24058 0.00590 0.00871 0.01871 0.02255 2.26314 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 0.13524 -0.00142 -0.00863 -0.05302 -0.06298 0.07226 D4 -2.96612 -0.00226 -0.00405 -0.21467 -0.21655 3.10052 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13512 -0.00036 -0.00071 0.00136 0.00032 -3.13480 D7 3.13512 0.00036 0.00071 -0.00136 -0.00032 3.13480 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.06309 -0.00085 -0.00556 -0.03498 -0.04030 -3.10339 D10 0.12135 -0.00145 -0.00067 -0.20619 -0.20746 -0.08611 D11 0.08454 -0.00121 -0.00633 -0.03378 -0.04012 0.04441 D12 -3.01421 -0.00181 -0.00143 -0.20499 -0.20728 3.06169 D13 -0.08454 0.00121 0.00633 0.03378 0.04012 -0.04441 D14 3.01421 0.00181 0.00143 0.20499 0.20728 -3.06169 D15 3.06309 0.00085 0.00556 0.03498 0.04030 3.10339 D16 -0.12135 0.00145 0.00067 0.20619 0.20746 0.08611 Item Value Threshold Converged? Maximum Force 0.007763 0.000450 NO RMS Force 0.003365 0.000300 NO Maximum Displacement 0.249143 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 8 0 1.226121 0.262766 0.007180 2 6 0 0.522755 2.479851 0.003653 3 1 0 0.619621 3.557640 -0.015567 4 6 0 -0.581631 1.726404 0.007964 5 1 0 -1.620579 2.029304 -0.006822 6 6 0 1.702535 1.573778 0.040523 7 6 0 -0.168143 0.297542 0.047825 8 8 0 2.866821 1.834486 -0.024525 9 8 0 -0.835919 -0.691642 -0.010071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.325985 0.000000 3 H 3.350307 1.082303 0.000000 4 C 2.325985 1.336926 2.190202 0.000000 5 H 3.350307 2.190202 2.711896 1.082303 0.000000 6 C 1.395290 1.488022 2.260875 2.289491 3.354524 7 C 1.395290 2.289491 3.354524 1.488022 2.260875 8 O 2.272268 2.431447 2.831828 3.450298 4.491662 9 O 2.272268 3.450298 4.491662 2.431447 2.831828 6 7 8 9 6 C 0.000000 7 C 2.264568 0.000000 8 O 1.194890 3.402710 0.000000 9 O 3.402710 1.194890 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 8 0 -0.134311 -0.962971 0.000000 2 6 0 0.174759 1.243347 0.668463 3 1 0 0.307031 2.068725 1.355948 4 6 0 0.174759 1.243347 -0.668463 5 1 0 0.307031 2.068725 -1.355948 6 6 0 -0.058453 -0.151175 1.132284 7 6 0 -0.058453 -0.151175 -1.132284 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 274.6500813962 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Maleic Anhydride DFT Opt.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 8 -0.000508340 0.000799662 0.009533406 2 6 -0.003099449 0.000511215 0.005127021 3 1 0.000529043 -0.000103471 -0.000486751 4 6 0.000681894 0.003090969 0.005112260 5 1 -0.000099228 -0.000532098 -0.000484298 6 6 -0.003473300 -0.002851065 -0.014450909 7 6 0.003844529 0.002141391 -0.014479475 8 8 0.005795942 0.001701056 0.005045895 9 8 -0.003671092 -0.004757658 0.005082851 ------------------------------------------------------------------- Cartesian Forces: Max 0.014479475 RMS 0.005260210 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=-4.24382576D-03 EMin= 4.41168131D-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)= 0.00016728 RMS(Int)= 0.00431505 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00431505 ClnCor: largest displacement from symmetrization is 4.27D-09 for atom 5. 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 2.63672 -0.00013 0.00969 -0.02926 -0.02033 2.61639 R3 2.04526 -0.00005 -0.00124 0.00293 0.00169 2.04695 R4 2.52642 -0.00095 0.00311 -0.01311 -0.00906 2.51736 R5 2.81195 0.00188 -0.00229 0.01726 0.01526 2.82722 R6 2.04526 -0.00005 -0.00124 0.00293 0.00169 2.04695 R7 2.81195 0.00188 -0.00229 0.01726 0.01526 2.82722 R8 2.25801 0.00574 0.00535 -0.00748 -0.00213 2.25589 R9 2.25801 0.00574 0.00535 -0.00748 -0.00213 2.25589 A1 1.89344 0.00066 -0.01142 0.03401 0.01164 1.90509 A2 2.25907 0.00048 -0.00528 0.01812 0.01460 2.27367 A3 2.13631 -0.00059 0.00600 -0.01947 -0.01168 2.12463 A4 1.88778 0.00011 -0.00072 0.00136 -0.00292 1.88486 A5 2.25907 0.00048 -0.00528 0.01812 0.01460 2.27367 A6 1.88778 0.00011 -0.00072 0.00136 -0.00292 1.88486 A7 2.13631 -0.00059 0.00600 -0.01947 -0.01168 2.12463 A8 1.87635 -0.00025 0.00481 -0.00546 -0.01345 1.86291 A9 2.13697 0.00060 0.00705 -0.01325 -0.01048 2.12648 A10 2.26314 0.00038 -0.00939 0.03851 0.02389 2.28703 A11 1.87635 -0.00025 0.00481 -0.00546 -0.01345 1.86291 A12 2.13697 0.00060 0.00705 -0.01325 -0.01048 2.12648 A13 2.26314 0.00038 -0.00939 0.03851 0.02389 2.28703 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 0.07226 -0.00454 0.02623 -0.30382 -0.27588 -0.20362 D4 3.10052 0.00161 0.09020 -0.13497 -0.05067 3.04985 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13480 0.00011 -0.00013 -0.00102 0.00097 -3.13382 D7 3.13480 -0.00011 0.00013 0.00102 -0.00097 3.13382 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.10339 -0.00290 0.01679 -0.18646 -0.16871 3.01108 D10 -0.08611 0.00387 0.08642 -0.00614 0.08168 -0.00444 D11 0.04441 -0.00281 0.01671 -0.18757 -0.16796 -0.12355 D12 3.06169 0.00396 0.08634 -0.00725 0.08243 -3.13906 D13 -0.04441 0.00281 -0.01671 0.18757 0.16796 0.12355 D14 -3.06169 -0.00396 -0.08634 0.00725 -0.08243 3.13906 D15 3.10339 0.00290 -0.01679 0.18646 0.16871 -3.01108 D16 0.08611 -0.00387 -0.08642 0.00614 -0.08168 0.00444 Item Value Threshold Converged? Maximum Force 0.005744 0.000450 NO RMS Force 0.002390 0.000300 NO Maximum Displacement 0.229943 0.001800 NO RMS Displacement 0.051868 0.001200 NO Predicted change in Energy=-3.530107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.210992 0.285638 0.128860 2 6 0 0.514970 2.486958 -0.005345 3 1 0 0.627766 3.564151 0.010536 4 6 0 -0.585456 1.736213 -0.001049 5 1 0 -1.629473 2.024190 0.019348 6 6 0 1.698542 1.572080 -0.027012 7 6 0 -0.165466 0.300395 -0.019735 8 8 0 2.869299 1.805181 -0.034902 9 8 0 -0.809593 -0.704677 -0.020541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.312633 0.000000 3 H 3.332087 1.083198 0.000000 4 C 2.312633 1.332132 2.193946 0.000000 5 H 3.332087 2.193946 2.732523 1.083198 0.000000 6 C 1.384535 1.496100 2.261927 2.290035 3.358904 7 C 1.384535 2.290035 3.358904 1.496100 2.261927 8 O 2.255174 2.451237 2.849651 3.455609 4.504426 9 O 2.255174 3.455609 4.504426 2.451237 2.849651 6 7 8 9 6 C 0.000000 7 C 2.256494 0.000000 8 O 1.193763 3.387390 0.000000 9 O 3.387390 1.193763 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 8 0 -0.136264 -0.941925 0.000000 2 6 0 0.027129 1.266678 0.666066 3 1 0 0.020708 2.093118 1.366261 4 6 0 0.027129 1.266678 -0.666066 5 1 0 0.020708 2.093118 -1.366261 6 6 0 0.027129 -0.156242 1.128247 7 6 0 0.027129 -0.156242 -1.128247 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 275.1642100863 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Maleic Anhydride DFT Opt.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 8 0.005544013 -0.008211421 -0.014878806 2 6 0.005592918 0.003933254 -0.004822392 3 1 -0.000992278 -0.000450936 -0.000840391 4 6 -0.005727976 -0.003790222 -0.004778199 5 1 0.000777329 0.000756347 -0.000847298 6 6 -0.005635247 0.000880423 0.017618198 7 6 0.001329643 0.005632093 0.017591009 8 8 0.006618784 0.005443825 -0.004548632 9 8 -0.007507186 -0.004193363 -0.004493489 ------------------------------------------------------------------- Cartesian Forces: Max 0.017618198 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 0.007584272 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 9.36D-09 for atom 5. 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 2.61639 0.00703 0.01250 0.00000 0.01270 2.62909 R3 2.04695 -0.00056 -0.00104 0.00000 -0.00104 2.04591 R4 2.51736 0.00395 0.00557 0.00000 0.00532 2.52269 R5 2.82722 -0.00037 -0.00939 0.00000 -0.00946 2.81776 R6 2.04695 -0.00056 -0.00104 0.00000 -0.00104 2.04591 R7 2.82722 -0.00037 -0.00939 0.00000 -0.00946 2.81776 R8 2.25589 0.00758 0.00131 0.00000 0.00131 2.25719 R9 2.25589 0.00758 0.00131 0.00000 0.00131 2.25719 A1 1.90509 -0.00278 -0.00716 0.00000 -0.00490 1.90019 A2 2.27367 -0.00128 -0.00898 0.00000 -0.00936 2.26431 A3 2.12463 0.00063 0.00718 0.00000 0.00680 2.13143 A4 1.88486 0.00066 0.00180 0.00000 0.00257 1.88742 A5 2.27367 -0.00128 -0.00898 0.00000 -0.00936 2.26431 A6 1.88486 0.00066 0.00180 0.00000 0.00257 1.88742 A7 2.12463 0.00063 0.00718 0.00000 0.00680 2.13143 A8 1.86291 0.00157 0.00827 0.00000 0.01162 1.87453 A9 2.12648 0.00410 0.00645 0.00000 0.00799 2.13448 A10 2.28703 -0.00482 -0.01469 0.00000 -0.01319 2.27384 A11 1.86291 0.00157 0.00827 0.00000 0.01162 1.87453 A12 2.12648 0.00410 0.00645 0.00000 0.00799 2.13448 A13 2.28703 -0.00482 -0.01469 0.00000 -0.01319 2.27384 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 -0.20362 0.00722 0.16963 0.00000 0.16954 -0.03407 D4 3.04985 0.00066 0.03115 0.00000 0.03234 3.08219 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13382 -0.00055 -0.00060 0.00000 -0.00106 -3.13489 D7 3.13382 0.00055 0.00060 0.00000 0.00106 3.13489 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.01108 0.00456 0.10374 0.00000 0.10357 3.11465 D10 -0.00444 -0.00370 -0.05022 0.00000 -0.05057 -0.05500 D11 -0.12355 0.00408 0.10328 0.00000 0.10269 -0.02085 D12 -3.13906 -0.00419 -0.05068 0.00000 -0.05145 3.09268 D13 0.12355 -0.00408 -0.10328 0.00000 -0.10269 0.02085 D14 3.13906 0.00419 0.05068 0.00000 0.05145 -3.09268 D15 -3.01108 -0.00456 -0.10374 0.00000 -0.10357 -3.11465 D16 0.00444 0.00370 0.05022 0.00000 0.05057 0.05500 Item Value Threshold Converged? Maximum Force 0.007584 0.000450 NO RMS Force 0.003877 0.000300 NO Maximum Displacement 0.140212 0.001800 NO RMS Displacement 0.032075 0.001200 NO Predicted change in Energy=-1.098905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.222371 0.268534 0.054663 2 6 0 0.519542 2.482787 0.000259 3 1 0 0.622033 3.560557 -0.005581 4 6 0 -0.583210 1.730455 0.004564 5 1 0 -1.624122 2.028159 0.003187 6 6 0 1.701615 1.574021 0.014407 7 6 0 -0.168173 0.298391 0.021706 8 8 0 2.868745 1.824364 -0.028736 9 8 0 -0.827220 -0.697141 -0.014308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.323757 0.000000 3 H 3.346857 1.082648 0.000000 4 C 2.323757 1.334948 2.191344 0.000000 5 H 3.346857 2.191344 2.719105 1.082648 0.000000 6 C 1.391255 1.491092 2.261023 2.290196 3.356620 7 C 1.391255 2.290196 3.356620 1.491092 2.261023 8 O 2.266740 2.439901 2.839475 3.453393 4.497600 9 O 2.266740 3.453393 4.497600 2.439901 2.839475 6 7 8 9 6 C 0.000000 7 C 2.263491 0.000000 8 O 1.194456 3.399118 0.000000 9 O 3.399118 1.194456 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 8 0 -0.132101 -0.956837 0.000000 2 6 0 0.114499 1.255291 0.667474 3 1 0 0.190882 2.084338 1.359553 4 6 0 0.114499 1.255291 -0.667474 5 1 0 0.190882 2.084338 -1.359553 6 6 0 -0.024962 -0.154800 1.131745 7 6 0 -0.024962 -0.154800 -1.131745 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 274.7628948260 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Maleic Anhydride DFT Opt.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 8 0.001036124 -0.001520519 -0.000313261 2 6 0.000704553 0.001576033 0.001326118 3 1 -0.000042925 -0.000251163 -0.000625852 4 6 -0.001717351 -0.000076267 0.001335572 5 1 0.000246177 -0.000053929 -0.000626980 6 6 -0.004589346 -0.002120883 -0.001938329 7 6 0.003638420 0.003492363 -0.001970447 8 8 0.005674838 0.003101652 0.001385851 9 8 -0.004950490 -0.004147287 0.001427328 ------------------------------------------------------------------- Cartesian Forces: Max 0.005674838 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=-4.85578236D-04 EMin= 5.37250250D-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 1.65D-08 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 2.62909 0.00212 0.00000 0.00648 0.00646 2.63556 R3 2.04591 -0.00025 0.00000 -0.00071 -0.00071 2.04520 R4 2.52269 0.00079 0.00000 0.00186 0.00188 2.52456 R5 2.81776 0.00052 0.00000 -0.00012 -0.00011 2.81765 R6 2.04591 -0.00025 0.00000 -0.00071 -0.00071 2.04520 R7 2.81776 0.00052 0.00000 -0.00012 -0.00011 2.81765 R8 2.25719 0.00615 0.00000 0.00674 0.00674 2.26394 R9 2.25719 0.00615 0.00000 0.00674 0.00674 2.26394 A1 1.90019 -0.00074 0.00000 -0.00327 -0.00340 1.89679 A2 2.26431 -0.00014 0.00000 -0.00117 -0.00115 2.26316 A3 2.13143 -0.00009 0.00000 0.00051 0.00052 2.13195 A4 1.88742 0.00023 0.00000 0.00070 0.00065 1.88807 A5 2.26431 -0.00014 0.00000 -0.00117 -0.00115 2.26316 A6 1.88742 0.00023 0.00000 0.00070 0.00065 1.88807 A7 2.13143 -0.00009 0.00000 0.00051 0.00052 2.13195 A8 1.87453 0.00014 0.00000 0.00157 0.00139 1.87592 A9 2.13448 0.00196 0.00000 0.00729 0.00721 2.14169 A10 2.27384 -0.00207 0.00000 -0.00819 -0.00826 2.26558 A11 1.87453 0.00014 0.00000 0.00157 0.00139 1.87592 A12 2.13448 0.00196 0.00000 0.00729 0.00721 2.14169 A13 2.27384 -0.00207 0.00000 -0.00819 -0.00826 2.26558 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 -0.03407 -0.00001 -0.00002 0.03207 0.03197 -0.00211 D4 3.08219 0.00086 0.00000 0.05676 0.05689 3.13909 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13489 -0.00002 0.00000 -0.00740 -0.00741 3.14088 D7 3.13489 0.00002 0.00000 0.00740 0.00741 -3.14088 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.11465 0.00001 -0.00001 0.02628 0.02629 3.14094 D10 -0.05500 0.00105 0.00001 0.05396 0.05392 -0.00109 D11 -0.02085 -0.00002 -0.00001 0.01957 0.01956 -0.00129 D12 3.09268 0.00103 0.00001 0.04725 0.04718 3.13986 D13 0.02085 0.00002 0.00001 -0.01957 -0.01956 0.00129 D14 -3.09268 -0.00103 -0.00001 -0.04725 -0.04718 -3.13986 D15 -3.11465 -0.00001 0.00001 -0.02628 -0.02629 -3.14094 D16 0.05500 -0.00105 -0.00001 -0.05396 -0.05392 0.00109 Item Value Threshold Converged? Maximum Force 0.006145 0.000450 NO RMS Force 0.001691 0.000300 NO Maximum Displacement 0.076257 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 8 0 1.225796 0.263283 0.014310 2 6 0 0.520981 2.481558 0.000022 3 1 0 0.622194 3.559066 -0.006687 4 6 0 -0.582592 1.728665 0.004330 5 1 0 -1.622798 2.027461 0.002077 6 6 0 1.703616 1.573521 0.005139 7 6 0 -0.168487 0.296313 0.012446 8 8 0 2.872448 1.836361 0.002018 9 8 0 -0.839577 -0.696100 0.016508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.327598 0.000000 3 H 3.350666 1.082272 0.000000 4 C 2.327598 1.335941 2.191346 0.000000 5 H 3.350666 2.191346 2.717697 1.082272 0.000000 6 C 1.394676 1.491034 2.260973 2.291466 3.357246 7 C 1.394676 2.291466 3.357246 1.491034 2.260973 8 O 2.277320 2.438376 2.833977 3.456718 4.499305 9 O 2.277320 3.456718 4.499305 2.438376 2.833977 6 7 8 9 6 C 0.000000 7 C 2.266293 0.000000 8 O 1.198024 3.408686 0.000000 9 O 3.408686 1.198024 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 8 0 -0.005481 -0.971637 0.000000 2 6 0 0.004279 1.258034 0.667971 3 1 0 0.007872 2.091092 1.358849 4 6 0 0.004279 1.258034 -0.667971 5 1 0 0.007872 2.091092 -1.358849 6 6 0 -0.000830 -0.158571 1.133147 7 6 0 -0.000830 -0.158571 -1.133147 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 274.2707068347 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Maleic Anhydride DFT Opt.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 8 -0.000099654 0.000145596 -0.000082946 2 6 -0.000352974 -0.000020009 -0.000019495 3 1 0.000165402 -0.000037541 0.000003906 4 6 0.000147278 0.000321279 -0.000021448 5 1 -0.000025358 -0.000167684 0.000004651 6 6 -0.000073581 -0.000524460 0.000025166 7 6 0.000515291 -0.000122712 0.000022867 8 8 -0.000614288 -0.000122036 0.000035508 9 8 0.000337884 0.000527566 0.000031791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614288 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=-7.18804450D-06 EMin= 5.38535235D-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 9.67D-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 2.63556 -0.00061 -0.00008 -0.00167 -0.00174 2.63381 R3 2.04520 -0.00002 0.00001 -0.00005 -0.00004 2.04516 R4 2.52456 -0.00043 -0.00002 -0.00072 -0.00074 2.52382 R5 2.81765 -0.00002 0.00000 0.00006 0.00006 2.81770 R6 2.04520 -0.00002 0.00001 -0.00005 -0.00004 2.04516 R7 2.81765 -0.00002 0.00000 0.00006 0.00006 2.81770 R8 2.26394 -0.00063 -0.00008 -0.00068 -0.00076 2.26318 R9 2.26394 -0.00063 -0.00008 -0.00068 -0.00076 2.26318 A1 1.89679 -0.00034 0.00004 -0.00126 -0.00122 1.89557 A2 2.26316 0.00027 0.00001 0.00154 0.00155 2.26472 A3 2.13195 -0.00007 -0.00001 -0.00080 -0.00081 2.13114 A4 1.88807 -0.00020 -0.00001 -0.00074 -0.00075 1.88733 A5 2.26316 0.00027 0.00001 0.00154 0.00155 2.26472 A6 1.88807 -0.00020 -0.00001 -0.00074 -0.00075 1.88733 A7 2.13195 -0.00007 -0.00001 -0.00080 -0.00081 2.13114 A8 1.87592 0.00037 -0.00002 0.00137 0.00136 1.87728 A9 2.14169 -0.00017 -0.00009 -0.00059 -0.00068 2.14101 A10 2.26558 -0.00020 0.00010 -0.00078 -0.00068 2.26489 A11 1.87592 0.00037 -0.00002 0.00137 0.00136 1.87728 A12 2.14169 -0.00017 -0.00009 -0.00059 -0.00068 2.14101 A13 2.26558 -0.00020 0.00010 -0.00078 -0.00068 2.26489 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 -0.00211 0.00003 -0.00038 0.00315 0.00277 0.00066 D4 3.13909 0.00003 -0.00068 0.00455 0.00387 -3.14023 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14088 0.00002 0.00009 0.00035 0.00044 3.14133 D7 -3.14088 -0.00002 -0.00009 -0.00035 -0.00044 -3.14133 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14094 0.00000 -0.00032 0.00161 0.00130 -3.14094 D10 -0.00109 0.00001 -0.00065 0.00315 0.00250 0.00141 D11 -0.00129 0.00002 -0.00024 0.00193 0.00170 0.00041 D12 3.13986 0.00002 -0.00057 0.00347 0.00290 -3.14042 D13 0.00129 -0.00002 0.00024 -0.00193 -0.00170 -0.00041 D14 -3.13986 -0.00002 0.00057 -0.00347 -0.00290 3.14042 D15 -3.14094 0.00000 0.00032 -0.00161 -0.00130 3.14094 D16 0.00109 -0.00001 0.00065 -0.00315 -0.00250 -0.00141 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.005365 0.001800 NO RMS Displacement 0.001683 0.001200 NO Predicted change in Energy=-3.649822D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.225841 0.263201 0.011471 2 6 0 0.520564 2.481818 -0.000319 3 1 0 0.623450 3.559148 -0.006569 4 6 0 -0.582684 1.729147 0.003988 5 1 0 -1.623332 2.026322 0.002202 6 6 0 1.702544 1.572879 0.004651 7 6 0 -0.167500 0.297074 0.011951 8 8 0 2.871000 1.835571 0.004153 9 8 0 -0.838301 -0.695033 0.018633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.328050 0.000000 3 H 3.350592 1.082250 0.000000 4 C 2.328050 1.335548 2.191751 0.000000 5 H 3.350592 2.191751 2.719864 1.082250 0.000000 6 C 1.393753 1.491065 2.260495 2.290565 3.356646 7 C 1.393753 2.290565 3.356646 1.491065 2.260495 8 O 2.275730 2.437664 2.832369 3.455323 4.498378 9 O 2.275730 3.455323 4.498378 2.437664 2.832369 6 7 8 9 6 C 0.000000 7 C 2.263802 0.000000 8 O 1.197621 3.405806 0.000000 9 O 3.405806 1.197621 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 8 0 0.003163 -0.971863 0.000000 2 6 0 -0.002822 1.258353 0.667774 3 1 0 -0.004632 2.090325 1.359932 4 6 0 -0.002822 1.258353 -0.667774 5 1 0 -0.004632 2.090325 -1.359932 6 6 0 0.000637 -0.158633 1.131901 7 6 0 0.000637 -0.158633 -1.131901 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 274.3777585854 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Maleic Anhydride DFT Opt.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 8 -0.000106727 0.000156429 -0.000001675 2 6 -0.000030947 0.000085194 -0.000041849 3 1 0.000096595 -0.000021975 0.000017965 4 6 -0.000068257 0.000059740 -0.000041704 5 1 -0.000014678 -0.000097889 0.000018399 6 6 -0.000083054 -0.000188969 0.000067821 7 6 0.000206603 0.000008644 0.000066690 8 8 0.000259735 0.000176455 -0.000043837 9 8 -0.000259269 -0.000177627 -0.000041811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259735 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=-4.86186290D-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 3.68D-10 for atom 5. 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 2.63381 0.00002 0.00021 -0.00033 -0.00011 2.63370 R3 2.04516 -0.00001 0.00001 -0.00004 -0.00004 2.04512 R4 2.52382 0.00013 0.00009 0.00003 0.00012 2.52394 R5 2.81770 0.00003 -0.00001 0.00010 0.00009 2.81780 R6 2.04516 -0.00001 0.00001 -0.00004 -0.00004 2.04512 R7 2.81770 0.00003 -0.00001 0.00010 0.00009 2.81780 R8 2.26318 0.00029 0.00009 0.00018 0.00028 2.26345 R9 2.26318 0.00029 0.00009 0.00018 0.00028 2.26345 A1 1.89557 0.00012 0.00015 0.00005 0.00020 1.89577 A2 2.26472 0.00009 -0.00019 0.00088 0.00069 2.26540 A3 2.13114 -0.00011 0.00010 -0.00077 -0.00068 2.13047 A4 1.88733 0.00001 0.00009 -0.00010 -0.00001 1.88732 A5 2.26472 0.00009 -0.00019 0.00088 0.00069 2.26540 A6 1.88733 0.00001 0.00009 -0.00010 -0.00001 1.88732 A7 2.13114 -0.00011 0.00010 -0.00077 -0.00068 2.13047 A8 1.87728 -0.00007 -0.00017 0.00008 -0.00009 1.87719 A9 2.14101 0.00017 0.00008 0.00046 0.00054 2.14156 A10 2.26489 -0.00010 0.00008 -0.00054 -0.00045 2.26444 A11 1.87728 -0.00007 -0.00017 0.00008 -0.00009 1.87719 A12 2.14101 0.00017 0.00008 0.00046 0.00054 2.14156 A13 2.26489 -0.00010 0.00008 -0.00054 -0.00045 2.26444 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 0.00066 0.00001 -0.00034 -0.00024 -0.00058 0.00009 D4 -3.14023 -0.00002 -0.00047 -0.00063 -0.00111 -3.14134 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14133 0.00000 -0.00005 0.00048 0.00042 -3.14143 D7 -3.14133 0.00000 0.00005 -0.00048 -0.00042 3.14143 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14094 0.00000 -0.00016 -0.00058 -0.00074 3.14150 D10 0.00141 -0.00003 -0.00031 -0.00101 -0.00132 0.00009 D11 0.00041 0.00000 -0.00021 -0.00015 -0.00035 0.00005 D12 -3.14042 -0.00003 -0.00035 -0.00058 -0.00093 -3.14136 D13 -0.00041 0.00000 0.00021 0.00015 0.00035 -0.00005 D14 3.14042 0.00003 0.00035 0.00058 0.00093 3.14136 D15 3.14094 0.00000 0.00016 0.00058 0.00074 -3.14150 D16 -0.00141 0.00003 0.00031 0.00101 0.00132 -0.00009 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.001541 0.001800 YES RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-4.590333D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3938 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3938 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0822 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3355 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.4911 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0822 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4911 -DE/DX = 0.0 ! ! R8 R(6,8) 1.1976 -DE/DX = 0.0003 ! ! R9 R(7,9) 1.1976 -DE/DX = 0.0003 ! ! A1 A(6,1,7) 108.608 -DE/DX = 0.0001 ! ! A2 A(3,2,4) 129.7587 -DE/DX = 0.0001 ! ! A3 A(3,2,6) 122.1054 -DE/DX = -0.0001 ! ! A4 A(4,2,6) 108.1359 -DE/DX = 0.0 ! ! A5 A(2,4,5) 129.7587 -DE/DX = 0.0001 ! ! A6 A(2,4,7) 108.1359 -DE/DX = 0.0 ! ! A7 A(5,4,7) 122.1054 -DE/DX = -0.0001 ! ! A8 A(1,6,2) 107.5601 -DE/DX = -0.0001 ! ! A9 A(1,6,8) 122.671 -DE/DX = 0.0002 ! ! A10 A(2,6,8) 129.7689 -DE/DX = -0.0001 ! ! A11 A(1,7,4) 107.5601 -DE/DX = -0.0001 ! ! A12 A(1,7,9) 122.671 -DE/DX = 0.0002 ! ! A13 A(4,7,9) 129.7689 -DE/DX = -0.0001 ! ! D1 D(7,1,6,2) -0.038 -DE/DX = 0.0 ! ! D2 D(7,1,6,8) 179.922 -DE/DX = 0.0 ! ! D3 D(6,1,7,4) 0.038 -DE/DX = 0.0 ! ! D4 D(6,1,7,9) -179.922 -DE/DX = 0.0 ! ! D5 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! ! D6 D(3,2,4,7) -180.0153 -DE/DX = 0.0 ! ! D7 D(6,2,4,5) 180.0153 -DE/DX = 0.0 ! ! D8 D(6,2,4,7) 0.0 -DE/DX = 0.0 ! ! D9 D(3,2,6,1) 180.0372 -DE/DX = 0.0 ! ! D10 D(3,2,6,8) 0.0809 -DE/DX = 0.0 ! ! D11 D(4,2,6,1) 0.0233 -DE/DX = 0.0 ! ! D12 D(4,2,6,8) -179.9329 -DE/DX = 0.0 ! ! D13 D(2,4,7,1) -0.0233 -DE/DX = 0.0 ! ! D14 D(2,4,7,9) 179.9329 -DE/DX = 0.0 ! ! D15 D(5,4,7,1) -180.0372 -DE/DX = 0.0 ! ! D16 D(5,4,7,9) -0.0809 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.225841 0.263201 0.011471 2 6 0 0.520564 2.481818 -0.000319 3 1 0 0.623450 3.559148 -0.006569 4 6 0 -0.582684 1.729147 0.003988 5 1 0 -1.623332 2.026322 0.002202 6 6 0 1.702544 1.572879 0.004651 7 6 0 -0.167500 0.297074 0.011951 8 8 0 2.871000 1.835571 0.004153 9 8 0 -0.838301 -0.695033 0.018633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.328050 0.000000 3 H 3.350592 1.082250 0.000000 4 C 2.328050 1.335548 2.191751 0.000000 5 H 3.350592 2.191751 2.719864 1.082250 0.000000 6 C 1.393753 1.491065 2.260495 2.290565 3.356646 7 C 1.393753 2.290565 3.356646 1.491065 2.260495 8 O 2.275730 2.437664 2.832369 3.455323 4.498378 9 O 2.275730 3.455323 4.498378 2.437664 2.832369 6 7 8 9 6 C 0.000000 7 C 2.263802 0.000000 8 O 1.197621 3.405806 0.000000 9 O 3.405806 1.197621 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 8 0 0.003163 -0.971863 0.000000 2 6 0 -0.002822 1.258353 0.667774 3 1 0 -0.004632 2.090325 1.359932 4 6 0 -0.002822 1.258353 -0.667774 5 1 0 -0.004632 2.090325 -1.359932 6 6 0 0.000637 -0.158633 1.131901 7 6 0 0.000637 -0.158633 -1.131901 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 O 8.316967 -0.097182 0.002357 -0.097182 0.002357 0.229057 2 C -0.097182 5.221365 0.358031 0.464491 -0.029689 0.337070 3 H 0.002357 0.358031 0.501435 -0.029689 -0.001875 -0.027238 4 C -0.097182 0.464491 -0.029689 5.221365 0.358031 -0.028158 5 H 0.002357 -0.029689 -0.001875 0.358031 0.501435 0.004141 6 C 0.229057 0.337070 -0.027238 -0.028158 0.004141 4.302528 7 C 0.229057 -0.028158 0.004141 0.337070 -0.027238 -0.038058 8 O -0.062983 -0.069335 -0.000049 0.004173 -0.000037 0.608896 9 O -0.062983 0.004173 -0.000037 -0.069335 -0.000049 -0.000106 7 8 9 1 O 0.229057 -0.062983 -0.062983 2 C -0.028158 -0.069335 0.004173 3 H 0.004141 -0.000049 -0.000037 4 C 0.337070 0.004173 -0.069335 5 H -0.027238 -0.000037 -0.000049 6 C -0.038058 0.608896 -0.000106 7 C 4.302528 -0.000106 0.608896 8 O -0.000106 7.933758 -0.000026 9 O 0.608896 -0.000026 7.933758 Mulliken charges: 1 1 O -0.459467 2 C -0.160766 3 H 0.192924 4 C -0.160766 5 H 0.192924 6 C 0.611867 7 C 0.611867 8 O -0.414291 9 O -0.414291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.459467 2 C 0.032157 4 C 0.032157 6 C 0.611867 7 C 0.611867 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= 2.743777585854D+02 E-N=-1.436301829054D+03 KE= 3.759885492814D+02 Symmetry A' KE= 2.247408094506D+02 Symmetry A" KE= 1.512477398308D+02 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RB3LYP|6-31G(d)|C4H2O3|AM2912|23-J an-2015|0||# opt b3lyp/6-31g(d) geom=connectivity||Maleic Anhydride DF T Opt||0,1|O,1.2258411795,0.2632009887,0.0114705228|C,0.5205638908,2.4 818182931,-0.00031866|H,0.6234498153,3.5591481731,-0.0065687731|C,-0.5 826839121,1.7291473681,0.0039880023|H,-1.6233319891,2.0263217903,0.002 2018137|C,1.7025444982,1.57287861,0.0046508076|C,-0.1675002734,0.29707 42763,0.0119507555|O,2.8709999176,1.8355709615,0.0041534306|O,-0.83830 13793,-0.69503298,0.0186331407||Version=EM64W-G09RevD.01|State=1-A'|HF =-379.2895441|RMSD=3.941e-009|RMSF=1.173e-004|Dipole=-0.9035104,1.3242 957,-0.0085933|Quadrupole=-2.6726774,0.4012361,2.2714413,-3.9231184,0. 0224794,0.0106545|PG=CS [SG(O1),X(C4H2O2)]||@ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 23 14:36:32 2015.