Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14084. 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 17-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\maleicanhyd ride_opt_HF312G.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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 0.01831 1.24099 0.67189 C 0.01831 1.24099 -0.67189 H -0.22744 2.07183 1.33467 H -0.22744 2.07183 -1.33467 O -0.63173 -0.63248 -2.04302 O -0.63173 -0.63248 2.04302 C 0.41311 -0.09294 1.22945 C 0.41311 -0.09294 -1.22945 O 0.67362 -0.97554 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3438 estimate D2E/DX2 ! ! R2 R(1,3) 1.0909 estimate D2E/DX2 ! ! R3 R(1,7) 1.4987 estimate D2E/DX2 ! ! R4 R(2,4) 1.0909 estimate D2E/DX2 ! ! R5 R(2,8) 1.4987 estimate D2E/DX2 ! ! R6 R(5,8) 1.4299 estimate D2E/DX2 ! ! R7 R(6,7) 1.4299 estimate D2E/DX2 ! ! R8 R(7,9) 1.5357 estimate D2E/DX2 ! ! R9 R(8,9) 1.5357 estimate D2E/DX2 ! ! A1 A(2,1,3) 127.4148 estimate D2E/DX2 ! ! A2 A(2,1,7) 111.8405 estimate D2E/DX2 ! ! A3 A(3,1,7) 120.7447 estimate D2E/DX2 ! ! A4 A(1,2,4) 127.4148 estimate D2E/DX2 ! ! A5 A(1,2,8) 111.8405 estimate D2E/DX2 ! ! A6 A(4,2,8) 120.7447 estimate D2E/DX2 ! ! A7 A(1,7,6) 110.794 estimate D2E/DX2 ! ! A8 A(1,7,9) 104.9743 estimate D2E/DX2 ! ! A9 A(6,7,9) 111.2597 estimate D2E/DX2 ! ! A10 A(2,8,5) 110.794 estimate D2E/DX2 ! ! A11 A(2,8,9) 104.9743 estimate D2E/DX2 ! ! A12 A(5,8,9) 111.2597 estimate D2E/DX2 ! ! A13 A(7,9,8) 106.3705 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,8) 179.9898 estimate D2E/DX2 ! ! D3 D(7,1,2,4) -179.9898 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,7,6) -120.2295 estimate D2E/DX2 ! ! D6 D(2,1,7,9) -0.0266 estimate D2E/DX2 ! ! D7 D(3,1,7,6) 59.7799 estimate D2E/DX2 ! ! D8 D(3,1,7,9) 179.9828 estimate D2E/DX2 ! ! D9 D(1,2,8,5) 120.2295 estimate D2E/DX2 ! ! D10 D(1,2,8,9) 0.0266 estimate D2E/DX2 ! ! D11 D(4,2,8,5) -59.7799 estimate D2E/DX2 ! ! D12 D(4,2,8,9) -179.9828 estimate D2E/DX2 ! ! D13 D(1,7,9,8) 0.0412 estimate D2E/DX2 ! ! D14 D(6,7,9,8) 119.9347 estimate D2E/DX2 ! ! D15 D(2,8,9,7) -0.0412 estimate D2E/DX2 ! ! D16 D(5,8,9,7) -119.9347 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.018306 1.240992 0.671893 2 6 0 0.018306 1.240992 -0.671893 3 1 0 -0.227439 2.071828 1.334674 4 1 0 -0.227439 2.071828 -1.334674 5 8 0 -0.631731 -0.632480 -2.043018 6 8 0 -0.631731 -0.632480 2.043018 7 6 0 0.413114 -0.092945 1.229448 8 6 0 0.413114 -0.092945 -1.229448 9 8 0 0.673619 -0.975541 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343786 0.000000 3 H 1.090852 2.185632 0.000000 4 H 2.185632 1.090852 2.669348 0.000000 5 O 3.362021 2.410898 4.345750 2.824621 0.000000 6 O 2.410898 3.362021 2.824621 4.345750 4.086037 7 C 1.498709 2.355920 2.260005 3.416324 3.477332 8 C 2.355920 1.498709 3.416324 2.260005 1.429929 9 O 2.407051 2.407051 3.446696 3.446696 2.448582 6 7 8 9 6 O 0.000000 7 C 1.429929 0.000000 8 C 3.477332 2.458896 0.000000 9 O 2.448582 1.535702 1.535702 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 -1.094359 0.585628 0.671893 2 6 0 -1.094359 0.585628 -0.671893 3 1 0 -1.945334 0.748479 1.334674 4 1 0 -1.945334 0.748479 -1.334674 5 8 0 0.272030 -0.851531 -2.043018 6 8 0 0.272030 -0.851531 2.043018 7 6 0 0.272030 0.324394 1.229448 8 6 0 0.272030 0.324394 -1.229448 9 8 0 1.175767 0.150910 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1622860 2.4246118 1.9595033 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 260.9689470662 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.82D-03 NBF= 36 31 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 36 31 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=3932943. 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(RHF) = -374.836641042 A.U. after 18 cycles NFock= 18 Conv=0.32D-08 -V/T= 2.0070 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55553 -20.53518 -20.53500 -11.40447 -11.40371 Alpha occ. eigenvalues -- -11.27601 -11.27588 -1.42870 -1.33788 -1.30529 Alpha occ. eigenvalues -- -1.15139 -0.96640 -0.83031 -0.79561 -0.72542 Alpha occ. eigenvalues -- -0.65268 -0.63491 -0.59323 -0.58764 -0.57752 Alpha occ. eigenvalues -- -0.50855 -0.50580 -0.47884 -0.47513 -0.40556 Alpha virt. eigenvalues -- -0.01418 0.01340 0.13735 0.22323 0.27968 Alpha virt. eigenvalues -- 0.29882 0.31681 0.37261 0.40252 0.45576 Alpha virt. eigenvalues -- 0.52514 0.59523 0.86240 0.87744 0.90952 Alpha virt. eigenvalues -- 0.93194 0.94962 0.95793 0.98180 0.99363 Alpha virt. eigenvalues -- 1.03896 1.14502 1.15917 1.17591 1.24848 Alpha virt. eigenvalues -- 1.44859 1.54128 1.71941 1.75162 1.79781 Alpha virt. eigenvalues -- 1.86635 1.90460 1.92517 1.92573 2.02009 Alpha virt. eigenvalues -- 2.02845 2.04488 2.19708 2.34219 3.08407 Alpha virt. eigenvalues -- 3.33519 3.51865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.498963 0.397882 0.367707 -0.018844 -0.000147 -0.059565 2 C 0.397882 5.498963 -0.018844 0.367707 -0.059565 -0.000147 3 H 0.367707 -0.018844 0.350995 0.000366 -0.000010 -0.001148 4 H -0.018844 0.367707 0.000366 0.350995 -0.001148 -0.000010 5 O -0.000147 -0.059565 -0.000010 -0.001148 8.107448 0.000023 6 O -0.059565 -0.000147 -0.001148 -0.000010 0.000023 8.107448 7 C 0.228164 -0.100539 -0.017035 0.001920 0.000881 0.343205 8 C -0.100539 0.228164 0.001920 -0.017035 0.343205 0.000881 9 O -0.058658 -0.058658 0.000916 0.000916 -0.026809 -0.026809 7 8 9 1 C 0.228164 -0.100539 -0.058658 2 C -0.100539 0.228164 -0.058658 3 H -0.017035 0.001920 0.000916 4 H 0.001920 -0.017035 0.000916 5 O 0.000881 0.343205 -0.026809 6 O 0.343205 0.000881 -0.026809 7 C 4.816853 -0.076555 0.231712 8 C -0.076555 4.816853 0.231712 9 O 0.231712 0.231712 8.241049 Mulliken charges: 1 1 C -0.254962 2 C -0.254962 3 H 0.315133 4 H 0.315133 5 O -0.363879 6 O -0.363879 7 C 0.571395 8 C 0.571395 9 O -0.535372 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060170 2 C 0.060170 5 O -0.363879 6 O -0.363879 7 C 0.571395 8 C 0.571395 9 O -0.535372 Electronic spatial extent (au): = 617.0385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8763 Y= 4.1366 Z= 0.0000 Tot= 5.6689 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3116 YY= -40.6499 ZZ= -44.6783 XY= -0.3329 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5683 YY= 0.2300 ZZ= -3.7984 XY= -0.3329 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.2255 YYY= -8.5918 ZZZ= 0.0000 XYY= 1.2560 XXY= 2.0015 XXZ= 0.0000 XZZ= -5.2949 YZZ= 13.5748 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.9494 YYYY= -114.1359 ZZZZ= -490.1297 XXXY= 18.1333 XXXZ= 0.0000 YYYX= 31.2811 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -50.2187 XXZZ= -92.3578 YYZZ= -98.9694 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 9.4216 N-N= 2.609689470662D+02 E-N=-1.401931790668D+03 KE= 3.722138883597D+02 Symmetry A' KE= 2.229935229484D+02 Symmetry A" KE= 1.492203654113D+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 0.034725970 0.025889749 -0.015746793 2 6 0.034725970 0.025889749 0.015746793 3 1 -0.001770401 -0.016113805 -0.012157856 4 1 -0.001770401 -0.016113805 0.012157856 5 8 0.154156698 0.057806029 0.068020249 6 8 0.154156698 0.057806029 -0.068020249 7 6 -0.199289829 -0.101619886 -0.006904652 8 6 -0.199289829 -0.101619886 0.006904652 9 8 0.024355124 0.068075826 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.199289829 RMS 0.080264272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.173153742 RMS 0.047612938 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 --- 0.00467 0.01371 0.01625 0.02100 0.06282 Eigenvalues --- 0.07219 0.16000 0.16000 0.16255 0.16904 Eigenvalues --- 0.22561 0.24658 0.28335 0.28594 0.31573 Eigenvalues --- 0.32342 0.34714 0.34714 0.41000 0.41000 Eigenvalues --- 0.54075 RFO step: Lambda=-1.79871669D-01 EMin= 4.66840690D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.05306796 RMS(Int)= 0.00461065 Iteration 2 RMS(Cart)= 0.00510894 RMS(Int)= 0.00175618 Iteration 3 RMS(Cart)= 0.00002192 RMS(Int)= 0.00175601 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00175601 ClnCor: largest displacement from symmetrization is 8.87D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53939 -0.04259 0.00000 -0.03168 -0.03173 2.50765 R2 2.06141 -0.01926 0.00000 -0.02045 -0.02045 2.04096 R3 2.83215 -0.00544 0.00000 -0.00582 -0.00584 2.82631 R4 2.06141 -0.01926 0.00000 -0.02045 -0.02045 2.04096 R5 2.83215 -0.00544 0.00000 -0.00582 -0.00584 2.82631 R6 2.70217 -0.17315 0.00000 -0.16429 -0.16429 2.53789 R7 2.70217 -0.17315 0.00000 -0.16429 -0.16429 2.53789 R8 2.90206 -0.06572 0.00000 -0.07893 -0.07888 2.82317 R9 2.90206 -0.06572 0.00000 -0.07893 -0.07888 2.82317 A1 2.22381 0.00669 0.00000 0.01127 0.01100 2.23481 A2 1.95198 -0.01457 0.00000 -0.02449 -0.02395 1.92804 A3 2.10739 0.00788 0.00000 0.01322 0.01295 2.12034 A4 2.22381 0.00669 0.00000 0.01127 0.01100 2.23481 A5 1.95198 -0.01457 0.00000 -0.02449 -0.02395 1.92804 A6 2.10739 0.00788 0.00000 0.01322 0.01295 2.12034 A7 1.93372 0.04293 0.00000 0.08228 0.07921 2.01293 A8 1.83215 0.01976 0.00000 0.03555 0.03311 1.86526 A9 1.94185 0.01101 0.00000 0.03771 0.03227 1.97412 A10 1.93372 0.04293 0.00000 0.08228 0.07921 2.01293 A11 1.83215 0.01976 0.00000 0.03555 0.03311 1.86526 A12 1.94185 0.01101 0.00000 0.03771 0.03227 1.97412 A13 1.85652 -0.01036 0.00000 -0.02207 -0.02114 1.83537 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14142 0.00188 0.00000 0.00318 0.00275 -3.13902 D3 -3.14142 -0.00188 0.00000 -0.00318 -0.00275 3.13902 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.09840 -0.02664 0.00000 -0.06663 -0.06886 -2.16726 D6 -0.00046 0.02105 0.00000 0.04320 0.04418 0.04371 D7 1.04336 -0.02838 0.00000 -0.06956 -0.07140 0.97196 D8 3.14129 0.01931 0.00000 0.04027 0.04164 -3.10025 D9 2.09840 0.02664 0.00000 0.06663 0.06886 2.16726 D10 0.00046 -0.02105 0.00000 -0.04320 -0.04418 -0.04371 D11 -1.04336 0.02838 0.00000 0.06956 0.07140 -0.97196 D12 -3.14129 -0.01931 0.00000 -0.04027 -0.04164 3.10025 D13 0.00072 -0.03261 0.00000 -0.06693 -0.06815 -0.06743 D14 2.09325 0.03658 0.00000 0.07311 0.07318 2.16644 D15 -0.00072 0.03261 0.00000 0.06693 0.06815 0.06743 D16 -2.09325 -0.03658 0.00000 -0.07311 -0.07318 -2.16644 Item Value Threshold Converged? Maximum Force 0.173154 0.000450 NO RMS Force 0.047613 0.000300 NO Maximum Displacement 0.150563 0.001800 NO RMS Displacement 0.052803 0.001200 NO Predicted change in Energy=-8.476973D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004283 1.253330 0.663497 2 6 0 0.004283 1.253330 -0.663497 3 1 0 -0.206456 2.077361 1.329096 4 1 0 -0.206456 2.077361 -1.329096 5 8 0 -0.552057 -0.642135 -2.026232 6 8 0 -0.552057 -0.642135 2.026232 7 6 0 0.347958 -0.105061 1.186499 8 6 0 0.347958 -0.105061 -1.186499 9 8 0 0.630662 -0.967738 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326993 0.000000 3 H 1.080028 2.166533 0.000000 4 H 2.166533 1.080028 2.658193 0.000000 5 O 3.337206 2.399864 4.332820 2.828621 0.000000 6 O 2.399864 3.337206 2.828621 4.332820 4.052464 7 C 1.495617 2.320737 2.256252 3.376175 3.379366 8 C 2.320737 1.495617 3.376175 2.256252 1.342992 9 O 2.401191 2.401191 3.426352 3.426352 2.368640 6 7 8 9 6 O 0.000000 7 C 1.342992 0.000000 8 C 3.379366 2.372997 0.000000 9 O 2.368640 1.493958 1.493958 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 -1.075752 0.646317 0.663497 2 6 0 -1.075752 0.646317 -0.663497 3 1 0 -1.891359 0.887614 1.329096 4 1 0 -1.891359 0.887614 -1.329096 5 8 0 0.266844 -0.802730 -2.026232 6 8 0 0.266844 -0.802730 2.026232 7 6 0 0.266844 0.245352 1.186499 8 6 0 0.266844 0.245352 -1.186499 9 8 0 1.152514 0.046051 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3908199 2.5478917 1.9904827 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 266.7649074447 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.42D-03 NBF= 36 31 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 36 31 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\maleicanhydride_opt_HF312G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999689 0.000000 0.000000 0.024932 Ang= 2.86 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") ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3932943. 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(RHF) = -374.931485058 A.U. after 16 cycles NFock= 16 Conv=0.22D-08 -V/T= 2.0059 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 0.036070408 0.019119628 -0.003885286 2 6 0.036070408 0.019119628 0.003885286 3 1 -0.003910109 -0.010741879 -0.007174272 4 1 -0.003910109 -0.010741879 0.007174272 5 8 0.132698550 0.056798637 0.063412005 6 8 0.132698550 0.056798637 -0.063412005 7 6 -0.178521616 -0.097520348 0.014760672 8 6 -0.178521616 -0.097520348 -0.014760672 9 8 0.027325533 0.064687923 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.178521616 RMS 0.072410158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.151292727 RMS 0.040878843 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= -9.48D-02 DEPred=-8.48D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 5.0454D-01 1.0998D+00 Trust test= 1.12D+00 RLast= 3.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.569 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.91872. Iteration 1 RMS(Cart)= 0.08459617 RMS(Int)= 0.03823906 Iteration 2 RMS(Cart)= 0.03629504 RMS(Int)= 0.00978442 Iteration 3 RMS(Cart)= 0.00054169 RMS(Int)= 0.00976618 Iteration 4 RMS(Cart)= 0.00000844 RMS(Int)= 0.00976618 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00976618 ClnCor: largest displacement from symmetrization is 2.89D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50765 -0.01960 -0.06089 0.00000 -0.06180 2.44585 R2 2.04096 -0.01185 -0.03925 0.00000 -0.03925 2.00171 R3 2.82631 -0.00277 -0.01121 0.00000 -0.01149 2.81481 R4 2.04096 -0.01185 -0.03925 0.00000 -0.03925 2.00171 R5 2.82631 -0.00277 -0.01121 0.00000 -0.01149 2.81481 R6 2.53789 -0.15129 -0.31522 0.00000 -0.31522 2.22266 R7 2.53789 -0.15129 -0.31522 0.00000 -0.31522 2.22266 R8 2.82317 -0.04795 -0.15136 0.00000 -0.15064 2.67253 R9 2.82317 -0.04795 -0.15136 0.00000 -0.15064 2.67253 A1 2.23481 0.00469 0.02110 0.00000 0.01931 2.25411 A2 1.92804 -0.00901 -0.04595 0.00000 -0.04234 1.88570 A3 2.12034 0.00432 0.02484 0.00000 0.02302 2.14336 A4 2.23481 0.00469 0.02110 0.00000 0.01931 2.25411 A5 1.92804 -0.00901 -0.04595 0.00000 -0.04234 1.88570 A6 2.12034 0.00432 0.02484 0.00000 0.02302 2.14336 A7 2.01293 0.03792 0.15199 0.00000 0.13346 2.14640 A8 1.86526 0.00573 0.06353 0.00000 0.04817 1.91342 A9 1.97412 0.01243 0.06192 0.00000 0.03200 2.00612 A10 2.01293 0.03792 0.15199 0.00000 0.13346 2.14640 A11 1.86526 0.00573 0.06353 0.00000 0.04817 1.91342 A12 1.97412 0.01243 0.06192 0.00000 0.03200 2.00612 A13 1.83537 0.00402 -0.04057 0.00000 -0.03384 1.80153 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13902 0.00051 0.00528 0.00000 0.00230 -3.13672 D3 3.13902 -0.00051 -0.00528 0.00000 -0.00230 3.13672 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.16726 -0.02931 -0.13211 0.00000 -0.14362 -2.31088 D6 0.04371 0.01956 0.08477 0.00000 0.08754 0.13126 D7 0.97196 -0.02978 -0.13699 0.00000 -0.14574 0.82622 D8 -3.10025 0.01909 0.07989 0.00000 0.08542 -3.01483 D9 2.16726 0.02931 0.13211 0.00000 0.14362 2.31088 D10 -0.04371 -0.01956 -0.08477 0.00000 -0.08754 -0.13126 D11 -0.97196 0.02978 0.13699 0.00000 0.14574 -0.82622 D12 3.10025 -0.01909 -0.07989 0.00000 -0.08542 3.01483 D13 -0.06743 -0.03060 -0.13075 0.00000 -0.13433 -0.20176 D14 2.16644 0.03219 0.14041 0.00000 0.13537 2.30180 D15 0.06743 0.03060 0.13075 0.00000 0.13433 0.20176 D16 -2.16644 -0.03219 -0.14041 0.00000 -0.13537 -2.30180 Item Value Threshold Converged? Maximum Force 0.151293 0.000450 NO RMS Force 0.040879 0.000300 NO Maximum Displacement 0.261067 0.001800 NO RMS Displacement 0.099318 0.001200 NO Predicted change in Energy=-1.408417D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018761 1.268921 0.647145 2 6 0 -0.018761 1.268921 -0.647145 3 1 0 -0.168073 2.076674 1.315930 4 1 0 -0.168073 2.076674 -1.315930 5 8 0 -0.413906 -0.650281 -1.939417 6 8 0 -0.413906 -0.650281 1.939417 7 6 0 0.231891 -0.125012 1.108486 8 6 0 0.231891 -0.125012 -1.108486 9 8 0 0.555816 -0.941353 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.294291 0.000000 3 H 1.059260 2.128009 0.000000 4 H 2.128009 1.059260 2.631860 0.000000 5 O 3.244963 2.347221 4.253705 2.808105 0.000000 6 O 2.347221 3.244963 2.808105 4.253705 3.878834 7 C 1.489534 2.255686 2.247315 3.299271 3.159538 8 C 2.255686 1.489534 3.299271 2.247315 1.176184 9 O 2.373657 2.373657 3.371079 3.371079 2.187790 6 7 8 9 6 O 0.000000 7 C 1.176184 0.000000 8 C 3.159538 2.216973 0.000000 9 O 2.187790 1.414243 1.414243 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 -0.997676 0.786121 0.647145 2 6 0 -0.997676 0.786121 -0.647145 3 1 0 -1.718534 1.179977 1.315930 4 1 0 -1.718534 1.179977 -1.315930 5 8 0 0.241877 -0.731438 -1.939417 6 8 0 0.241877 -0.731438 1.939417 7 6 0 0.241877 0.101005 1.108486 8 6 0 0.241877 0.101005 -1.108486 9 8 0 1.079578 -0.162807 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8084873 2.8864655 2.1178069 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 280.8123585570 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 2.67D-03 NBF= 36 31 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 36 31 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\maleicanhydride_opt_HF312G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998064 0.000000 0.000000 0.062201 Ang= 7.13 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") ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3932943. 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(RHF) = -375.031801341 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0016 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 0.034072498 0.009659163 0.021597021 2 6 0.034072498 0.009659163 -0.021597021 3 1 -0.006598346 0.001211404 0.003854956 4 1 -0.006598346 0.001211404 -0.003854956 5 8 0.009202373 -0.009337052 -0.066672497 6 8 0.009202373 -0.009337052 0.066672497 7 6 -0.057997474 -0.025008556 -0.034305705 8 6 -0.057997474 -0.025008556 0.034305705 9 8 0.042641899 0.046950083 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.066672497 RMS 0.031710444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046218834 RMS 0.021798285 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00525 0.01194 0.01636 0.02100 0.03140 Eigenvalues --- 0.03269 0.16000 0.16001 0.20177 0.20720 Eigenvalues --- 0.22644 0.23939 0.28368 0.28695 0.31258 Eigenvalues --- 0.32442 0.34691 0.34714 0.41000 0.52987 Eigenvalues --- 0.64145 RFO step: Lambda=-8.37242054D-02 EMin= 5.24651226D-03 Quartic linear search produced a step of 0.01118. Iteration 1 RMS(Cart)= 0.10487052 RMS(Int)= 0.02542816 Iteration 2 RMS(Cart)= 0.01847618 RMS(Int)= 0.01018085 Iteration 3 RMS(Cart)= 0.00059525 RMS(Int)= 0.01015874 Iteration 4 RMS(Cart)= 0.00000554 RMS(Int)= 0.01015874 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.01015874 ClnCor: largest displacement from symmetrization is 8.94D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44585 0.03454 -0.00069 0.05238 0.04969 2.49554 R2 2.00171 0.00429 -0.00044 0.00774 0.00730 2.00901 R3 2.81481 0.00836 -0.00013 0.02017 0.01941 2.83422 R4 2.00171 0.00429 -0.00044 0.00774 0.00730 2.00901 R5 2.81481 0.00836 -0.00013 0.02017 0.01941 2.83422 R6 2.22266 0.04622 -0.00352 0.05176 0.04824 2.27090 R7 2.22266 0.04622 -0.00352 0.05176 0.04824 2.27090 R8 2.67253 0.00958 -0.00168 0.00726 0.00718 2.67971 R9 2.67253 0.00958 -0.00168 0.00726 0.00718 2.67971 A1 2.25411 -0.00168 0.00022 0.00379 0.00232 2.25643 A2 1.88570 0.00643 -0.00047 0.00437 0.00701 1.89271 A3 2.14336 -0.00474 0.00026 -0.00808 -0.00944 2.13392 A4 2.25411 -0.00168 0.00022 0.00379 0.00232 2.25643 A5 1.88570 0.00643 -0.00047 0.00437 0.00701 1.89271 A6 2.14336 -0.00474 0.00026 -0.00808 -0.00944 2.13392 A7 2.14640 0.02379 0.00149 0.13785 0.11355 2.25995 A8 1.91342 -0.02698 0.00054 -0.04943 -0.06693 1.84650 A9 2.00612 0.02942 0.00036 0.15991 0.13183 2.13795 A10 2.14640 0.02379 0.00149 0.13785 0.11355 2.25995 A11 1.91342 -0.02698 0.00054 -0.04943 -0.06693 1.84650 A12 2.00612 0.02942 0.00036 0.15991 0.13183 2.13795 A13 1.80153 0.03563 -0.00038 0.04633 0.05392 1.85545 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13672 -0.00354 0.00003 -0.01892 -0.02179 3.12468 D3 3.13672 0.00354 -0.00003 0.01892 0.02179 -3.12468 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.31088 -0.03313 -0.00160 -0.28582 -0.29346 -2.60434 D6 0.13126 0.01222 0.00098 0.11115 0.10995 0.24121 D7 0.82622 -0.02985 -0.00163 -0.26833 -0.27349 0.55274 D8 -3.01483 0.01549 0.00095 0.12864 0.12993 -2.88490 D9 2.31088 0.03313 0.00160 0.28582 0.29346 2.60434 D10 -0.13126 -0.01222 -0.00098 -0.11115 -0.10995 -0.24121 D11 -0.82622 0.02985 0.00163 0.26833 0.27349 -0.55274 D12 3.01483 -0.01549 -0.00095 -0.12864 -0.12993 2.88490 D13 -0.20176 -0.02311 -0.00150 -0.17789 -0.18576 -0.38752 D14 2.30180 0.01816 0.00151 0.18314 0.18204 2.48384 D15 0.20176 0.02311 0.00150 0.17789 0.18576 0.38752 D16 -2.30180 -0.01816 -0.00151 -0.18314 -0.18204 -2.48384 Item Value Threshold Converged? Maximum Force 0.046219 0.000450 NO RMS Force 0.021798 0.000300 NO Maximum Displacement 0.364735 0.001800 NO RMS Displacement 0.114356 0.001200 NO Predicted change in Energy=-6.983482D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044090 1.268885 0.660292 2 6 0 -0.044090 1.268885 -0.660292 3 1 0 -0.122452 2.088019 1.333424 4 1 0 -0.122452 2.088019 -1.333424 5 8 0 -0.303350 -0.667935 -2.132426 6 8 0 -0.303350 -0.667935 2.132426 7 6 0 0.115335 -0.144921 1.134798 8 6 0 0.115335 -0.144921 -1.134798 9 8 0 0.527232 -0.888843 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320584 0.000000 3 H 1.063122 2.156855 0.000000 4 H 2.156855 1.063122 2.666847 0.000000 5 O 3.408484 2.446562 4.431718 2.875137 0.000000 6 O 2.446562 3.408484 2.875137 4.431718 4.264853 7 C 1.499807 2.290548 2.254333 3.336867 3.335205 8 C 2.290548 1.499807 3.336867 2.254333 1.201709 9 O 2.327699 2.327699 3.325930 3.325930 2.299111 6 7 8 9 6 O 0.000000 7 C 1.201709 0.000000 8 C 3.335205 2.269595 0.000000 9 O 2.299111 1.418042 1.418042 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 -0.828678 0.965440 0.660292 2 6 0 -0.828678 0.965440 -0.660292 3 1 0 -1.401766 1.555941 1.333424 4 1 0 -1.401766 1.555941 -1.333424 5 8 0 0.179332 -0.708598 -2.132426 6 8 0 0.179332 -0.708598 2.132426 7 6 0 0.179332 -0.038642 1.134798 8 6 0 0.179332 -0.038642 -1.134798 9 8 0 0.965797 -0.361985 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1309957 2.5518256 1.9054877 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3196183666 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 2.81D-03 NBF= 36 31 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 36 31 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\maleicanhydride_opt_HF312G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995673 0.000000 0.000000 0.092924 Ang= 10.66 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") ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3932943. 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(RHF) = -375.081440178 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0032 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 0.013360928 -0.000566633 -0.003349016 2 6 0.013360928 -0.000566633 0.003349016 3 1 -0.005033252 0.001263813 0.000284931 4 1 -0.005033252 0.001263813 -0.000284931 5 8 0.027657989 0.014471080 0.014744512 6 8 0.027657989 0.014471080 -0.014744512 7 6 -0.031681047 -0.021617974 0.004847286 8 6 -0.031681047 -0.021617974 -0.004847286 9 8 -0.008609237 0.012899429 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.031681047 RMS 0.014965688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028174980 RMS 0.008618841 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 3 4 DE= -4.96D-02 DEPred=-6.98D-02 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 7.73D-01 DXNew= 8.4853D-01 2.3176D+00 Trust test= 7.11D-01 RLast= 7.73D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00645 0.00847 0.01659 0.01787 0.02198 Eigenvalues --- 0.05382 0.15996 0.16017 0.19166 0.22224 Eigenvalues --- 0.23812 0.23834 0.28194 0.28710 0.31048 Eigenvalues --- 0.32394 0.34609 0.34714 0.41000 0.52717 Eigenvalues --- 0.68222 RFO step: Lambda=-2.60185007D-02 EMin= 6.45271603D-03 Quartic linear search produced a step of 0.32975. Iteration 1 RMS(Cart)= 0.07644314 RMS(Int)= 0.05226196 Iteration 2 RMS(Cart)= 0.04192823 RMS(Int)= 0.00894128 Iteration 3 RMS(Cart)= 0.00249213 RMS(Int)= 0.00852016 Iteration 4 RMS(Cart)= 0.00000697 RMS(Int)= 0.00852015 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00852015 ClnCor: largest displacement from symmetrization is 6.00D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49554 -0.00531 0.01638 -0.03203 -0.01723 2.47831 R2 2.00901 0.00153 0.00241 0.00165 0.00406 2.01307 R3 2.83422 -0.00094 0.00640 -0.00937 -0.00347 2.83075 R4 2.00901 0.00153 0.00241 0.00165 0.00406 2.01307 R5 2.83422 -0.00094 0.00640 -0.00937 -0.00347 2.83075 R6 2.27090 -0.02817 0.01591 -0.08562 -0.06971 2.20119 R7 2.27090 -0.02817 0.01591 -0.08562 -0.06971 2.20119 R8 2.67971 -0.01076 0.00237 -0.04235 -0.03870 2.64101 R9 2.67971 -0.01076 0.00237 -0.04235 -0.03870 2.64101 A1 2.25643 -0.00080 0.00076 -0.00696 -0.00818 2.24826 A2 1.89271 -0.00041 0.00231 -0.00369 0.00192 1.89462 A3 2.13392 0.00119 -0.00311 0.01028 0.00527 2.13920 A4 2.25643 -0.00080 0.00076 -0.00696 -0.00818 2.24826 A5 1.89271 -0.00041 0.00231 -0.00369 0.00192 1.89462 A6 2.13392 0.00119 -0.00311 0.01028 0.00527 2.13920 A7 2.25995 0.00475 0.03744 0.01012 0.02434 2.28429 A8 1.84650 -0.00276 -0.02207 0.03602 -0.00032 1.84618 A9 2.13795 0.00162 0.04347 -0.00548 0.01471 2.15266 A10 2.25995 0.00475 0.03744 0.01012 0.02434 2.28429 A11 1.84650 -0.00276 -0.02207 0.03602 -0.00032 1.84618 A12 2.13795 0.00162 0.04347 -0.00548 0.01471 2.15266 A13 1.85545 0.00566 0.01778 0.00621 0.03372 1.88917 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12468 -0.00152 -0.00718 -0.02504 -0.03345 3.09123 D3 -3.12468 0.00152 0.00718 0.02504 0.03345 -3.09123 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.60434 -0.01306 -0.09677 -0.24184 -0.34096 -2.94530 D6 0.24121 0.00029 0.03626 -0.09088 -0.05645 0.18476 D7 0.55274 -0.01165 -0.09018 -0.21873 -0.30989 0.24285 D8 -2.88490 0.00170 0.04284 -0.06777 -0.02537 -2.91027 D9 2.60434 0.01306 0.09677 0.24184 0.34096 2.94530 D10 -0.24121 -0.00029 -0.03626 0.09088 0.05645 -0.18476 D11 -0.55274 0.01165 0.09018 0.21873 0.30989 -0.24285 D12 2.88490 -0.00170 -0.04284 0.06777 0.02537 2.91027 D13 -0.38752 -0.00209 -0.06125 0.14860 0.08579 -0.30173 D14 2.48384 0.01084 0.06003 0.28898 0.34559 2.82943 D15 0.38752 0.00209 0.06125 -0.14860 -0.08579 0.30173 D16 -2.48384 -0.01084 -0.06003 -0.28898 -0.34559 -2.82943 Item Value Threshold Converged? Maximum Force 0.028175 0.000450 NO RMS Force 0.008619 0.000300 NO Maximum Displacement 0.367304 0.001800 NO RMS Displacement 0.117028 0.001200 NO Predicted change in Energy=-2.083259D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078333 1.255480 0.655733 2 6 0 -0.078333 1.255480 -0.655733 3 1 0 -0.099076 2.085244 1.323460 4 1 0 -0.099076 2.085244 -1.323460 5 8 0 -0.108982 -0.620137 -2.193844 6 8 0 -0.108982 -0.620137 2.193844 7 6 0 0.028577 -0.160603 1.132380 8 6 0 0.028577 -0.160603 -1.132380 9 8 0 0.333744 -0.920716 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311467 0.000000 3 H 1.065269 2.146194 0.000000 4 H 2.146194 1.065269 2.646921 0.000000 5 O 3.411593 2.425832 4.437411 2.841963 0.000000 6 O 2.425832 3.411593 2.841963 4.437411 4.387687 7 C 1.497969 2.283434 2.257573 3.330357 3.360633 8 C 2.283434 1.497969 3.330357 2.257573 1.164817 9 O 2.309896 2.309896 3.312805 3.312805 2.258164 6 7 8 9 6 O 0.000000 7 C 1.164817 0.000000 8 C 3.360633 2.264759 0.000000 9 O 2.258164 1.397563 1.397563 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 -0.437469 1.179129 0.655733 2 6 0 -0.437469 1.179129 -0.655733 3 1 0 -0.695295 1.968094 1.323460 4 1 0 -0.695295 1.968094 -1.323460 5 8 0 0.071044 -0.626499 -2.193844 6 8 0 0.071044 -0.626499 2.193844 7 6 0 0.071044 -0.146818 1.132380 8 6 0 0.071044 -0.146818 -1.132380 9 8 0 0.581372 -0.787491 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7159671 2.5206998 1.8584229 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.9591372791 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 2.60D-03 NBF= 36 31 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 36 31 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\maleicanhydride_opt_HF312G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982890 0.000000 0.000000 0.184194 Ang= 21.23 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") ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3932943. 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(RHF) = -375.096229933 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0020 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 0.002997202 0.002166309 0.003904303 2 6 0.002997202 0.002166309 -0.003904303 3 1 -0.003918148 -0.000673967 0.000588312 4 1 -0.003918148 -0.000673967 -0.000588312 5 8 -0.001755754 -0.016154662 -0.042087761 6 8 -0.001755754 -0.016154662 0.042087761 7 6 0.010582410 0.014058978 -0.034680681 8 6 0.010582410 0.014058978 0.034680681 9 8 -0.015811421 0.001206686 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.042087761 RMS 0.016596804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044933887 RMS 0.010715785 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 4 5 DE= -1.48D-02 DEPred=-2.08D-02 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 8.39D-01 DXNew= 1.4270D+00 2.5173D+00 Trust test= 7.10D-01 RLast= 8.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00621 0.00642 0.01596 0.01647 0.02171 Eigenvalues --- 0.05712 0.15963 0.15999 0.17299 0.22506 Eigenvalues --- 0.24885 0.24998 0.28303 0.28808 0.31122 Eigenvalues --- 0.32404 0.34595 0.34714 0.41000 0.52940 Eigenvalues --- 0.97702 RFO step: Lambda=-1.36607432D-02 EMin= 6.20730452D-03 Quartic linear search produced a step of -0.00198. Iteration 1 RMS(Cart)= 0.07994180 RMS(Int)= 0.01588690 Iteration 2 RMS(Cart)= 0.01397236 RMS(Int)= 0.00382013 Iteration 3 RMS(Cart)= 0.00030098 RMS(Int)= 0.00381179 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00381179 ClnCor: largest displacement from symmetrization is 2.29D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47831 0.00728 0.00003 0.00679 0.00856 2.48687 R2 2.01307 -0.00008 -0.00001 0.00005 0.00004 2.01311 R3 2.83075 0.00236 0.00001 0.00281 0.00337 2.83413 R4 2.01307 -0.00008 -0.00001 0.00005 0.00004 2.01311 R5 2.83075 0.00236 0.00001 0.00281 0.00337 2.83413 R6 2.20119 0.04493 0.00014 0.05404 0.05417 2.25536 R7 2.20119 0.04493 0.00014 0.05404 0.05417 2.25536 R8 2.64101 0.00169 0.00008 -0.00477 -0.00612 2.63489 R9 2.64101 0.00169 0.00008 -0.00477 -0.00612 2.63489 A1 2.24826 0.00022 0.00002 -0.00463 -0.00190 2.24635 A2 1.89462 0.00079 0.00000 0.01206 0.00673 1.90136 A3 2.13920 -0.00100 -0.00001 -0.00725 -0.00462 2.13458 A4 2.24826 0.00022 0.00002 -0.00463 -0.00190 2.24635 A5 1.89462 0.00079 0.00000 0.01206 0.00673 1.90136 A6 2.13920 -0.00100 -0.00001 -0.00725 -0.00462 2.13458 A7 2.28429 0.00019 -0.00005 -0.00690 -0.00285 2.28144 A8 1.84618 -0.00300 0.00000 0.00968 0.00124 1.84742 A9 2.15266 0.00278 -0.00003 -0.00301 0.00114 2.15380 A10 2.28429 0.00019 -0.00005 -0.00690 -0.00285 2.28144 A11 1.84618 -0.00300 0.00000 0.00968 0.00124 1.84742 A12 2.15266 0.00278 -0.00003 -0.00301 0.00114 2.15380 A13 1.88917 0.00664 -0.00007 0.05235 0.03724 1.92641 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.09123 0.00029 0.00007 0.00390 0.00497 3.09620 D3 -3.09123 -0.00029 -0.00007 -0.00390 -0.00497 -3.09620 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.94530 -0.00158 0.00068 -0.14071 -0.13875 -3.08406 D6 0.18476 -0.00422 0.00011 -0.16405 -0.16214 0.02262 D7 0.24285 -0.00189 0.00061 -0.14436 -0.14341 0.09944 D8 -2.91027 -0.00453 0.00005 -0.16770 -0.16679 -3.07706 D9 2.94530 0.00158 -0.00068 0.14071 0.13875 3.08406 D10 -0.18476 0.00422 -0.00011 0.16405 0.16214 -0.02262 D11 -0.24285 0.00189 -0.00061 0.14436 0.14341 -0.09944 D12 2.91027 0.00453 -0.00005 0.16770 0.16679 3.07706 D13 -0.30173 0.00568 -0.00017 0.26319 0.26424 -0.03749 D14 2.82943 0.00327 -0.00068 0.24202 0.24297 3.07241 D15 0.30173 -0.00568 0.00017 -0.26319 -0.26424 0.03749 D16 -2.82943 -0.00327 0.00068 -0.24202 -0.24297 -3.07241 Item Value Threshold Converged? Maximum Force 0.044934 0.000450 NO RMS Force 0.010716 0.000300 NO Maximum Displacement 0.399348 0.001800 NO RMS Displacement 0.088202 0.001200 NO Predicted change in Energy=-1.025029D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082908 1.254521 0.657998 2 6 0 -0.082908 1.254521 -0.657998 3 1 0 -0.110975 2.085356 1.324159 4 1 0 -0.110975 2.085356 -1.324159 5 8 0 0.012465 -0.605586 -2.251672 6 8 0 0.012465 -0.605586 2.251672 7 6 0 0.029268 -0.159597 1.144776 8 6 0 0.029268 -0.159597 -1.144776 9 8 0 0.122418 -0.950137 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315995 0.000000 3 H 1.065292 2.149423 0.000000 4 H 2.149423 1.065292 2.648319 0.000000 5 O 3.454746 2.451304 4.476938 2.848979 0.000000 6 O 2.451304 3.454746 2.848979 4.476938 4.503344 7 C 1.499755 2.293971 2.256470 3.339929 3.425646 8 C 2.293971 1.499755 3.339929 2.256470 1.193485 9 O 2.309899 2.309899 3.319953 3.319953 2.280533 6 7 8 9 6 O 0.000000 7 C 1.193485 0.000000 8 C 3.425646 2.289553 0.000000 9 O 2.280533 1.394326 1.394326 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 -0.136325 1.249888 0.657998 2 6 0 -0.136325 1.249888 -0.657998 3 1 0 -0.195652 2.079077 1.324159 4 1 0 -0.195652 2.079077 -1.324159 5 8 0 0.029012 -0.605309 -2.251672 6 8 0 0.029012 -0.605309 2.251672 7 6 0 0.029012 -0.159004 1.144776 8 6 0 0.029012 -0.159004 -1.144776 9 8 0 0.151859 -0.945477 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8668405 2.4337688 1.7980026 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.5264937507 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 2.65D-03 NBF= 36 31 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 36 31 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\maleicanhydride_opt_HF312G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991478 0.000000 0.000000 0.130272 Ang= 14.97 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") ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3932943. 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(RHF) = -375.102794397 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0029 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 0.004675306 -0.000409064 0.000938908 2 6 0.004675306 -0.000409064 -0.000938908 3 1 -0.002370390 -0.000640089 0.000219642 4 1 -0.002370390 -0.000640089 -0.000219642 5 8 0.002966210 0.006005463 0.013939326 6 8 0.002966210 0.006005463 -0.013939326 7 6 -0.005087067 -0.005792372 0.008324911 8 6 -0.005087067 -0.005792372 -0.008324911 9 8 -0.000368117 0.001672124 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013939326 RMS 0.005432090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015213924 RMS 0.003737594 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.56D-03 DEPred=-1.03D-02 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 6.73D-01 DXNew= 2.4000D+00 2.0196D+00 Trust test= 6.40D-01 RLast= 6.73D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00623 0.01093 0.01568 0.01603 0.02172 Eigenvalues --- 0.05829 0.15971 0.16008 0.17626 0.22688 Eigenvalues --- 0.24883 0.24981 0.28189 0.28505 0.31303 Eigenvalues --- 0.32357 0.34594 0.34714 0.41000 0.53151 Eigenvalues --- 0.94402 RFO step: Lambda=-1.70624921D-03 EMin= 6.23158763D-03 Quartic linear search produced a step of -0.02201. Iteration 1 RMS(Cart)= 0.02975677 RMS(Int)= 0.00101572 Iteration 2 RMS(Cart)= 0.00135411 RMS(Int)= 0.00024407 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00024406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024406 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48687 -0.00074 -0.00019 0.00062 0.00059 2.48746 R2 2.01311 -0.00030 0.00000 -0.00083 -0.00083 2.01228 R3 2.83413 -0.00178 -0.00007 -0.00365 -0.00368 2.83045 R4 2.01311 -0.00030 0.00000 -0.00083 -0.00083 2.01228 R5 2.83413 -0.00178 -0.00007 -0.00365 -0.00368 2.83045 R6 2.25536 -0.01521 -0.00119 -0.01674 -0.01794 2.23742 R7 2.25536 -0.01521 -0.00119 -0.01674 -0.01794 2.23742 R8 2.63489 -0.00354 0.00013 -0.00822 -0.00822 2.62668 R9 2.63489 -0.00354 0.00013 -0.00822 -0.00822 2.62668 A1 2.24635 0.00100 0.00004 0.00578 0.00515 2.25151 A2 1.90136 -0.00109 -0.00015 -0.00202 -0.00227 1.89908 A3 2.13458 0.00013 0.00010 -0.00148 -0.00204 2.13253 A4 2.24635 0.00100 0.00004 0.00578 0.00515 2.25151 A5 1.90136 -0.00109 -0.00015 -0.00202 -0.00227 1.89908 A6 2.13458 0.00013 0.00010 -0.00148 -0.00204 2.13253 A7 2.28144 -0.00091 0.00006 -0.00264 -0.00282 2.27861 A8 1.84742 0.00171 -0.00003 0.00293 0.00279 1.85021 A9 2.15380 -0.00074 -0.00003 0.00083 0.00056 2.15435 A10 2.28144 -0.00091 0.00006 -0.00264 -0.00282 2.27861 A11 1.84742 0.00171 -0.00003 0.00293 0.00279 1.85021 A12 2.15380 -0.00074 -0.00003 0.00083 0.00056 2.15435 A13 1.92641 -0.00126 -0.00082 0.00060 -0.00031 1.92610 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.09620 0.00100 -0.00011 0.05739 0.05746 -3.12953 D3 -3.09620 -0.00100 0.00011 -0.05739 -0.05746 3.12953 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.08406 -0.00143 0.00305 -0.07020 -0.06717 3.13195 D6 0.02262 0.00035 0.00357 -0.03346 -0.02993 -0.00730 D7 0.09944 -0.00238 0.00316 -0.12341 -0.12016 -0.02072 D8 -3.07706 -0.00060 0.00367 -0.08667 -0.08291 3.12321 D9 3.08406 0.00143 -0.00305 0.07020 0.06717 -3.13195 D10 -0.02262 -0.00035 -0.00357 0.03346 0.02993 0.00730 D11 -0.09944 0.00238 -0.00316 0.12341 0.12016 0.02072 D12 3.07706 0.00060 -0.00367 0.08667 0.08291 -3.12321 D13 -0.03749 -0.00056 -0.00582 0.05541 0.04960 0.01210 D14 3.07241 0.00105 -0.00535 0.08868 0.08342 -3.12736 D15 0.03749 0.00056 0.00582 -0.05541 -0.04960 -0.01210 D16 -3.07241 -0.00105 0.00535 -0.08868 -0.08342 3.12736 Item Value Threshold Converged? Maximum Force 0.015214 0.000450 NO RMS Force 0.003738 0.000300 NO Maximum Displacement 0.125259 0.001800 NO RMS Displacement 0.029775 0.001200 NO Predicted change in Energy=-9.342411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065864 1.254724 0.658154 2 6 0 -0.065864 1.254724 -0.658154 3 1 0 -0.125121 2.080126 1.328313 4 1 0 -0.125121 2.080126 -1.328313 5 8 0 0.053381 -0.597947 -2.240782 6 8 0 0.053381 -0.597947 2.240782 7 6 0 0.018595 -0.160579 1.141082 8 6 0 0.018595 -0.160579 -1.141082 9 8 0 0.056134 -0.953396 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316308 0.000000 3 H 1.064854 2.151942 0.000000 4 H 2.151942 1.064854 2.656627 0.000000 5 O 3.442447 2.439533 4.465689 2.834878 0.000000 6 O 2.439533 3.442447 2.834878 4.465689 4.481565 7 C 1.497810 2.290734 2.253101 3.337562 3.410206 8 C 2.290734 1.497810 3.337562 2.253101 1.183994 9 O 2.307346 2.307346 3.316553 3.316553 2.268801 6 7 8 9 6 O 0.000000 7 C 1.183994 0.000000 8 C 3.410206 2.282164 0.000000 9 O 2.268801 1.389977 1.389977 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 0.023988 1.254859 0.658154 2 6 0 0.023988 1.254859 -0.658154 3 1 0 0.030360 2.082360 1.328313 4 1 0 0.030360 2.082360 -1.328313 5 8 0 -0.004030 -0.601434 -2.240782 6 8 0 -0.004030 -0.601434 2.240782 7 6 0 -0.004030 -0.162685 1.141082 8 6 0 -0.004030 -0.162685 -1.141082 9 8 0 -0.029468 -0.955983 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9027674 2.4553180 1.8111582 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.5218942021 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 2.61D-03 NBF= 36 31 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 36 31 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\maleicanhydride_opt_HF312G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998048 0.000000 0.000000 0.062451 Ang= 7.16 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") ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3932943. 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(RHF) = -375.103472626 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0026 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 -0.000918877 0.000318854 -0.000658170 2 6 -0.000918877 0.000318854 0.000658170 3 1 0.000602471 -0.000001663 0.000097190 4 1 0.000602471 -0.000001663 -0.000097190 5 8 -0.000232897 -0.001393211 -0.003934374 6 8 -0.000232897 -0.001393211 0.003934374 7 6 0.000242794 0.001516167 -0.003823054 8 6 0.000242794 0.001516167 0.003823054 9 8 0.000613018 -0.000880295 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003934374 RMS 0.001650477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004162079 RMS 0.000986481 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 Update second derivatives using D2CorX and points 6 7 DE= -6.78D-04 DEPred=-9.34D-04 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 3.3966D+00 8.4741D-01 Trust test= 7.26D-01 RLast= 2.82D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00619 0.01303 0.01560 0.01729 0.02174 Eigenvalues --- 0.05510 0.15974 0.15998 0.17857 0.22693 Eigenvalues --- 0.24861 0.25000 0.28165 0.28505 0.31300 Eigenvalues --- 0.32346 0.34594 0.34714 0.41000 0.53434 Eigenvalues --- 0.99940 RFO step: Lambda=-2.31510861D-05 EMin= 6.18805308D-03 Quartic linear search produced a step of -0.17873. Iteration 1 RMS(Cart)= 0.00556506 RMS(Int)= 0.00005813 Iteration 2 RMS(Cart)= 0.00005230 RMS(Int)= 0.00003597 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003597 ClnCor: largest displacement from symmetrization is 4.09D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48746 -0.00060 -0.00011 -0.00182 -0.00195 2.48551 R2 2.01228 0.00003 0.00015 -0.00017 -0.00002 2.01226 R3 2.83045 0.00030 0.00066 -0.00055 0.00010 2.83055 R4 2.01228 0.00003 0.00015 -0.00017 -0.00002 2.01226 R5 2.83045 0.00030 0.00066 -0.00055 0.00010 2.83055 R6 2.23742 0.00416 0.00321 0.00183 0.00504 2.24246 R7 2.23742 0.00416 0.00321 0.00183 0.00504 2.24246 R8 2.62668 0.00039 0.00147 -0.00134 0.00015 2.62683 R9 2.62668 0.00039 0.00147 -0.00134 0.00015 2.62683 A1 2.25151 0.00008 -0.00092 0.00164 0.00081 2.25232 A2 1.89908 0.00003 0.00041 -0.00140 -0.00098 1.89810 A3 2.13253 -0.00011 0.00037 -0.00023 0.00023 2.13276 A4 2.25151 0.00008 -0.00092 0.00164 0.00081 2.25232 A5 1.89908 0.00003 0.00041 -0.00140 -0.00098 1.89810 A6 2.13253 -0.00011 0.00037 -0.00023 0.00023 2.13276 A7 2.27861 -0.00032 0.00050 -0.00262 -0.00208 2.27653 A8 1.85021 0.00025 -0.00050 0.00395 0.00348 1.85369 A9 2.15435 0.00007 -0.00010 -0.00134 -0.00140 2.15295 A10 2.27861 -0.00032 0.00050 -0.00262 -0.00208 2.27653 A11 1.85021 0.00025 -0.00050 0.00395 0.00348 1.85369 A12 2.15435 0.00007 -0.00010 -0.00134 -0.00140 2.15295 A13 1.92610 -0.00057 0.00006 -0.00501 -0.00492 1.92118 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12953 -0.00029 -0.01027 -0.00078 -0.01107 -3.14060 D3 3.12953 0.00029 0.01027 0.00078 0.01107 3.14060 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13195 0.00009 0.01201 -0.00418 0.00784 3.13979 D6 -0.00730 0.00007 0.00535 0.00348 0.00885 0.00155 D7 -0.02072 0.00037 0.02148 -0.00346 0.01800 -0.00271 D8 3.12321 0.00034 0.01482 0.00421 0.01902 -3.14096 D9 -3.13195 -0.00009 -0.01201 0.00418 -0.00784 -3.13979 D10 0.00730 -0.00007 -0.00535 -0.00348 -0.00885 -0.00155 D11 0.02072 -0.00037 -0.02148 0.00346 -0.01800 0.00271 D12 -3.12321 -0.00034 -0.01482 -0.00421 -0.01902 3.14096 D13 0.01210 -0.00012 -0.00886 -0.00581 -0.01466 -0.00256 D14 -3.12736 -0.00014 -0.01491 0.00117 -0.01374 -3.14110 D15 -0.01210 0.00012 0.00886 0.00581 0.01466 0.00256 D16 3.12736 0.00014 0.01491 -0.00117 0.01374 3.14110 Item Value Threshold Converged? Maximum Force 0.004162 0.000450 NO RMS Force 0.000986 0.000300 NO Maximum Displacement 0.025707 0.001800 NO RMS Displacement 0.005572 0.001200 NO Predicted change in Energy=-4.651377D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069581 1.255170 0.657637 2 6 0 -0.069581 1.255170 -0.657637 3 1 0 -0.121647 2.080500 1.328462 4 1 0 -0.121647 2.080500 -1.328462 5 8 0 0.047106 -0.597929 -2.241889 6 8 0 0.047106 -0.597929 2.241889 7 6 0 0.018313 -0.160446 1.139192 8 6 0 0.018313 -0.160446 -1.139192 9 8 0 0.069737 -0.955341 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315274 0.000000 3 H 1.064841 2.151388 0.000000 4 H 2.151388 1.064841 2.656924 0.000000 5 O 3.443086 2.440787 4.466527 2.834926 0.000000 6 O 2.440787 3.443086 2.834926 4.466527 4.483778 7 C 1.497861 2.289168 2.253275 3.336277 3.409388 8 C 2.289168 1.497861 3.336277 2.253275 1.186659 9 O 2.310466 2.310466 3.319302 3.319302 2.270313 6 7 8 9 6 O 0.000000 7 C 1.186659 0.000000 8 C 3.409388 2.278385 0.000000 9 O 2.270313 1.390058 1.390058 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 0.003842 1.255867 0.657637 2 6 0 0.003842 1.255867 -0.657637 3 1 0 0.006089 2.082834 1.328462 4 1 0 0.006089 2.082834 -1.328462 5 8 0 -0.001421 -0.600895 -2.241889 6 8 0 -0.001421 -0.600895 2.241889 7 6 0 -0.001421 -0.162465 1.139192 8 6 0 -0.001421 -0.162465 -1.139192 9 8 0 -0.002311 -0.959021 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8928395 2.4548914 1.8101907 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3947200879 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 2.60D-03 NBF= 36 31 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 36 31 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\maleicanhydride_opt_HF312G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000000 0.000000 -0.007841 Ang= -0.90 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") ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3932943. 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(RHF) = -375.103505140 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0026 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 -0.000227538 -0.000160788 0.000455623 2 6 -0.000227538 -0.000160788 -0.000455623 3 1 0.000059745 -0.000128794 0.000146586 4 1 0.000059745 -0.000128794 -0.000146586 5 8 -0.000224976 0.000542854 0.000807374 6 8 -0.000224976 0.000542854 -0.000807374 7 6 0.000603959 -0.000842345 0.002129207 8 6 0.000603959 -0.000842345 -0.002129207 9 8 -0.000422379 0.001178143 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002129207 RMS 0.000755967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001128120 RMS 0.000435314 Search for a local minimum. Step number 8 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 6 7 8 DE= -3.25D-05 DEPred=-4.65D-05 R= 6.99D-01 TightC=F SS= 1.41D+00 RLast= 5.31D-02 DXNew= 3.3966D+00 1.5938D-01 Trust test= 6.99D-01 RLast= 5.31D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00619 0.01264 0.01557 0.01558 0.02175 Eigenvalues --- 0.06476 0.15783 0.16000 0.21927 0.22694 Eigenvalues --- 0.24721 0.25000 0.28501 0.31226 0.31299 Eigenvalues --- 0.32336 0.34594 0.34714 0.41000 0.57267 Eigenvalues --- 1.02993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.18401005D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77535 0.22465 Iteration 1 RMS(Cart)= 0.00175436 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 ClnCor: largest displacement from symmetrization is 1.79D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48551 0.00107 0.00044 0.00113 0.00156 2.48707 R2 2.01226 -0.00001 0.00001 0.00004 0.00004 2.01230 R3 2.83055 -0.00011 -0.00002 0.00006 0.00003 2.83058 R4 2.01226 -0.00001 0.00001 0.00004 0.00004 2.01230 R5 2.83055 -0.00011 -0.00002 0.00006 0.00003 2.83058 R6 2.24246 -0.00096 -0.00113 0.00008 -0.00105 2.24141 R7 2.24246 -0.00096 -0.00113 0.00008 -0.00105 2.24141 R8 2.62683 0.00035 -0.00003 0.00087 0.00084 2.62766 R9 2.62683 0.00035 -0.00003 0.00087 0.00084 2.62766 A1 2.25232 0.00008 -0.00018 0.00066 0.00047 2.25279 A2 1.89810 0.00024 0.00022 0.00092 0.00115 1.89925 A3 2.13276 -0.00032 -0.00005 -0.00158 -0.00163 2.13113 A4 2.25232 0.00008 -0.00018 0.00066 0.00047 2.25279 A5 1.89810 0.00024 0.00022 0.00092 0.00115 1.89925 A6 2.13276 -0.00032 -0.00005 -0.00158 -0.00163 2.13113 A7 2.27653 0.00016 0.00047 0.00030 0.00076 2.27729 A8 1.85369 -0.00080 -0.00078 -0.00249 -0.00327 1.85043 A9 2.15295 0.00065 0.00032 0.00220 0.00251 2.15546 A10 2.27653 0.00016 0.00047 0.00030 0.00076 2.27729 A11 1.85369 -0.00080 -0.00078 -0.00249 -0.00327 1.85043 A12 2.15295 0.00065 0.00032 0.00220 0.00251 2.15546 A13 1.92118 0.00113 0.00111 0.00312 0.00424 1.92541 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14060 -0.00002 0.00249 -0.00698 -0.00450 3.13809 D3 3.14060 0.00002 -0.00249 0.00698 0.00450 -3.13809 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13979 0.00013 -0.00176 0.00483 0.00307 -3.14033 D6 0.00155 -0.00010 -0.00199 0.00030 -0.00169 -0.00014 D7 -0.00271 0.00015 -0.00404 0.01124 0.00719 0.00448 D8 -3.14096 -0.00008 -0.00427 0.00671 0.00244 -3.13852 D9 -3.13979 -0.00013 0.00176 -0.00483 -0.00307 3.14033 D10 -0.00155 0.00010 0.00199 -0.00030 0.00169 0.00014 D11 0.00271 -0.00015 0.00404 -0.01124 -0.00719 -0.00448 D12 3.14096 0.00008 0.00427 -0.00671 -0.00244 3.13852 D13 -0.00256 0.00017 0.00329 -0.00050 0.00279 0.00023 D14 -3.14110 -0.00004 0.00309 -0.00462 -0.00154 3.14054 D15 0.00256 -0.00017 -0.00329 0.00050 -0.00279 -0.00023 D16 3.14110 0.00004 -0.00309 0.00462 0.00154 -3.14054 Item Value Threshold Converged? Maximum Force 0.001128 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.003981 0.001800 NO RMS Displacement 0.001754 0.001200 NO Predicted change in Energy=-1.178774D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070944 1.254471 0.658051 2 6 0 -0.070944 1.254471 -0.658051 3 1 0 -0.120788 2.079638 1.329282 4 1 0 -0.120788 2.079638 -1.329282 5 8 0 0.046292 -0.597420 -2.243593 6 8 0 0.046292 -0.597420 2.243593 7 6 0 0.019502 -0.160446 1.141240 8 6 0 0.019502 -0.160446 -1.141240 9 8 0 0.069992 -0.953234 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316102 0.000000 3 H 1.064864 2.152412 0.000000 4 H 2.152412 1.064864 2.658563 0.000000 5 O 3.444239 2.440735 4.467660 2.833817 0.000000 6 O 2.440735 3.444239 2.833817 4.467660 4.487186 7 C 1.497879 2.290769 2.252336 3.337834 3.413028 8 C 2.290769 1.497879 3.337834 2.252336 1.186105 9 O 2.307998 2.307998 3.316880 3.316880 2.271756 6 7 8 9 6 O 0.000000 7 C 1.186105 0.000000 8 C 3.413028 2.282481 0.000000 9 O 2.271756 1.390500 1.390500 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 -0.002990 1.254946 0.658051 2 6 0 -0.002990 1.254946 -0.658051 3 1 0 -0.002245 2.081616 1.329282 4 1 0 -0.002245 2.081616 -1.329282 5 8 0 0.000703 -0.600648 -2.243593 6 8 0 0.000703 -0.600648 2.243593 7 6 0 0.000703 -0.162854 1.141240 8 6 0 0.000703 -0.162854 -1.141240 9 8 0 0.002585 -0.957245 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9047662 2.4504383 1.8085876 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3466785145 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 2.61D-03 NBF= 36 31 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 36 31 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\maleicanhydride_opt_HF312G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002434 Ang= -0.28 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") Keep R1 ints in memory in symmetry-blocked form, NReq=3932943. 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(RHF) = -375.103510963 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0026 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 0.000297030 0.000178213 -0.000231858 2 6 0.000297030 0.000178213 0.000231858 3 1 -0.000158661 0.000013648 -0.000017880 4 1 -0.000158661 0.000013648 0.000017880 5 8 0.000113071 -0.000062990 0.000204166 6 8 0.000113071 -0.000062990 -0.000204166 7 6 -0.000313281 0.000145615 -0.000470268 8 6 -0.000313281 0.000145615 0.000470268 9 8 0.000123683 -0.000548971 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548971 RMS 0.000236752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530795 RMS 0.000193100 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -5.82D-06 DEPred=-1.18D-05 R= 4.94D-01 Trust test= 4.94D-01 RLast= 1.64D-02 DXMaxT set to 2.02D+00 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00618 0.01255 0.01559 0.01918 0.02176 Eigenvalues --- 0.06649 0.15256 0.16000 0.22693 0.22818 Eigenvalues --- 0.25000 0.25273 0.28505 0.31301 0.32203 Eigenvalues --- 0.34574 0.34714 0.35934 0.41000 0.61427 Eigenvalues --- 1.03005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.32572721D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59649 0.31330 0.09020 Iteration 1 RMS(Cart)= 0.00091044 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 ClnCor: largest displacement from symmetrization is 1.83D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48707 -0.00045 -0.00046 0.00005 -0.00041 2.48667 R2 2.01230 0.00001 -0.00002 0.00001 0.00000 2.01230 R3 2.83058 0.00011 -0.00002 0.00018 0.00016 2.83074 R4 2.01230 0.00001 -0.00002 0.00001 0.00000 2.01230 R5 2.83058 0.00011 -0.00002 0.00018 0.00016 2.83074 R6 2.24141 -0.00016 -0.00003 0.00002 -0.00001 2.24140 R7 2.24141 -0.00016 -0.00003 0.00002 -0.00001 2.24140 R8 2.62766 -0.00023 -0.00035 0.00006 -0.00029 2.62738 R9 2.62766 -0.00023 -0.00035 0.00006 -0.00029 2.62738 A1 2.25279 0.00004 -0.00026 0.00036 0.00010 2.25289 A2 1.89925 -0.00015 -0.00037 -0.00002 -0.00039 1.89886 A3 2.13113 0.00010 0.00064 -0.00034 0.00030 2.13143 A4 2.25279 0.00004 -0.00026 0.00036 0.00010 2.25289 A5 1.89925 -0.00015 -0.00037 -0.00002 -0.00039 1.89886 A6 2.13113 0.00010 0.00064 -0.00034 0.00030 2.13143 A7 2.27729 -0.00005 -0.00012 -0.00003 -0.00015 2.27714 A8 1.85043 0.00041 0.00100 0.00003 0.00104 1.85147 A9 2.15546 -0.00036 -0.00089 0.00000 -0.00088 2.15458 A10 2.27729 -0.00005 -0.00012 -0.00003 -0.00015 2.27714 A11 1.85043 0.00041 0.00100 0.00003 0.00104 1.85147 A12 2.15546 -0.00036 -0.00089 0.00000 -0.00088 2.15458 A13 1.92541 -0.00053 -0.00127 -0.00003 -0.00129 1.92412 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13809 0.00009 0.00281 0.00110 0.00392 -3.14118 D3 -3.13809 -0.00009 -0.00281 -0.00110 -0.00392 3.14118 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14033 -0.00005 -0.00194 0.00100 -0.00094 -3.14127 D6 -0.00014 0.00004 -0.00012 0.00046 0.00034 0.00020 D7 0.00448 -0.00013 -0.00453 -0.00001 -0.00453 -0.00006 D8 -3.13852 -0.00004 -0.00270 -0.00055 -0.00325 3.14141 D9 3.14033 0.00005 0.00194 -0.00100 0.00094 3.14127 D10 0.00014 -0.00004 0.00012 -0.00046 -0.00034 -0.00020 D11 -0.00448 0.00013 0.00453 0.00001 0.00453 0.00006 D12 3.13852 0.00004 0.00270 0.00055 0.00325 -3.14141 D13 0.00023 -0.00007 0.00020 -0.00076 -0.00056 -0.00033 D14 3.14054 0.00001 0.00186 -0.00125 0.00061 3.14115 D15 -0.00023 0.00007 -0.00020 0.00076 0.00056 0.00033 D16 -3.14054 -0.00001 -0.00186 0.00125 -0.00061 -3.14115 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.002535 0.001800 NO RMS Displacement 0.000911 0.001200 YES Predicted change in Energy=-2.540868D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069603 1.254851 0.657943 2 6 0 -0.069603 1.254851 -0.657943 3 1 0 -0.121750 2.079805 1.329256 4 1 0 -0.121750 2.079805 -1.329256 5 8 0 0.046447 -0.597647 -2.242846 6 8 0 0.046447 -0.597647 2.242846 7 6 0 0.019278 -0.160434 1.140604 8 6 0 0.019278 -0.160434 -1.140604 9 8 0 0.069373 -0.953897 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315887 0.000000 3 H 1.064861 2.152262 0.000000 4 H 2.152262 1.064861 2.658512 0.000000 5 O 3.443806 2.440724 4.467321 2.834023 0.000000 6 O 2.440724 3.443806 2.834023 4.467321 4.485693 7 C 1.497963 2.290350 2.252588 3.337480 3.411690 8 C 2.290350 1.497963 3.337480 2.252588 1.186099 9 O 2.308846 2.308846 3.317649 3.317649 2.271079 6 7 8 9 6 O 0.000000 7 C 1.186099 0.000000 8 C 3.411690 2.281208 0.000000 9 O 2.271079 1.390349 1.390349 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 -0.000762 1.255333 0.657943 2 6 0 -0.000762 1.255333 -0.657943 3 1 0 -0.001645 2.081934 1.329256 4 1 0 -0.001645 2.081934 -1.329256 5 8 0 0.000171 -0.600796 -2.242846 6 8 0 0.000171 -0.600796 2.242846 7 6 0 0.000171 -0.162740 1.140604 8 6 0 0.000171 -0.162740 -1.140604 9 8 0 0.000957 -0.957782 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9003526 2.4521693 1.8092268 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3700587060 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 2.60D-03 NBF= 36 31 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 36 31 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\maleicanhydride_opt_HF312G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000667 Ang= 0.08 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") Keep R1 ints in memory in symmetry-blocked form, NReq=3932943. 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(RHF) = -375.103513478 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0026 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 -0.000024266 0.000017810 -0.000053208 2 6 -0.000024266 0.000017810 0.000053208 3 1 0.000015108 -0.000009533 0.000010496 4 1 0.000015108 -0.000009533 -0.000010496 5 8 0.000006460 0.000024147 0.000052078 6 8 0.000006460 0.000024147 -0.000052078 7 6 0.000007611 -0.000035643 0.000018408 8 6 0.000007611 -0.000035643 -0.000018408 9 8 -0.000009825 0.000006438 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053208 RMS 0.000026161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057149 RMS 0.000018530 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -2.52D-06 DEPred=-2.54D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 3.3966D+00 3.0387D-02 Trust test= 9.90D-01 RLast= 1.01D-02 DXMaxT set to 2.02D+00 ITU= 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00618 0.01275 0.01558 0.02123 0.02176 Eigenvalues --- 0.06718 0.14613 0.16000 0.22693 0.22780 Eigenvalues --- 0.25000 0.25376 0.28504 0.31300 0.32238 Eigenvalues --- 0.34549 0.34714 0.35340 0.41000 0.59881 Eigenvalues --- 1.02362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.29787425D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.69489 0.17834 0.09713 0.02964 Iteration 1 RMS(Cart)= 0.00020523 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 7.64D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48667 -0.00005 -0.00002 -0.00004 -0.00006 2.48661 R2 2.01230 0.00000 0.00000 0.00000 0.00000 2.01229 R3 2.83074 0.00001 -0.00006 0.00008 0.00002 2.83076 R4 2.01230 0.00000 0.00000 0.00000 0.00000 2.01229 R5 2.83074 0.00001 -0.00006 0.00008 0.00002 2.83076 R6 2.24140 -0.00006 -0.00001 -0.00005 -0.00006 2.24134 R7 2.24140 -0.00006 -0.00001 -0.00005 -0.00006 2.24134 R8 2.62738 -0.00003 -0.00002 -0.00002 -0.00004 2.62734 R9 2.62738 -0.00003 -0.00002 -0.00002 -0.00004 2.62734 A1 2.25289 0.00002 -0.00012 0.00020 0.00009 2.25298 A2 1.89886 -0.00001 0.00000 -0.00002 -0.00002 1.89884 A3 2.13143 -0.00001 0.00011 -0.00018 -0.00007 2.13136 A4 2.25289 0.00002 -0.00012 0.00020 0.00009 2.25298 A5 1.89886 -0.00001 0.00000 -0.00002 -0.00002 1.89884 A6 2.13143 -0.00001 0.00011 -0.00018 -0.00007 2.13136 A7 2.27714 -0.00001 0.00001 -0.00005 -0.00004 2.27711 A8 1.85147 0.00001 -0.00001 0.00005 0.00005 1.85152 A9 2.15458 0.00000 -0.00001 -0.00001 -0.00001 2.15456 A10 2.27714 -0.00001 0.00001 -0.00005 -0.00004 2.27711 A11 1.85147 0.00001 -0.00001 0.00005 0.00005 1.85152 A12 2.15458 0.00000 -0.00001 -0.00001 -0.00001 2.15456 A13 1.92412 -0.00002 0.00000 -0.00006 -0.00006 1.92407 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14118 -0.00001 -0.00030 -0.00020 -0.00049 3.14151 D3 3.14118 0.00001 0.00030 0.00020 0.00049 -3.14151 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14127 -0.00001 -0.00033 -0.00005 -0.00038 3.14153 D6 0.00020 0.00000 -0.00015 -0.00008 -0.00024 -0.00004 D7 -0.00006 0.00000 -0.00006 0.00013 0.00007 0.00001 D8 3.14141 0.00001 0.00012 0.00010 0.00022 -3.14155 D9 3.14127 0.00001 0.00033 0.00005 0.00038 -3.14153 D10 -0.00020 0.00000 0.00015 0.00008 0.00024 0.00004 D11 0.00006 0.00000 0.00006 -0.00013 -0.00007 -0.00001 D12 -3.14141 -0.00001 -0.00012 -0.00010 -0.00022 3.14155 D13 -0.00033 0.00001 0.00025 0.00014 0.00039 0.00006 D14 3.14115 0.00001 0.00042 0.00011 0.00053 -3.14150 D15 0.00033 -0.00001 -0.00025 -0.00014 -0.00039 -0.00006 D16 -3.14115 -0.00001 -0.00042 -0.00011 -0.00053 3.14150 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000604 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-3.720318D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3159 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0649 -DE/DX = 0.0 ! ! R3 R(1,7) 1.498 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0649 -DE/DX = 0.0 ! ! R5 R(2,8) 1.498 -DE/DX = 0.0 ! ! R6 R(5,8) 1.1861 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.1861 -DE/DX = -0.0001 ! ! R8 R(7,9) 1.3903 -DE/DX = 0.0 ! ! R9 R(8,9) 1.3903 -DE/DX = 0.0 ! ! A1 A(2,1,3) 129.0813 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.7967 -DE/DX = 0.0 ! ! A3 A(3,1,7) 122.122 -DE/DX = 0.0 ! ! A4 A(1,2,4) 129.0813 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.7967 -DE/DX = 0.0 ! ! A6 A(4,2,8) 122.122 -DE/DX = 0.0 ! ! A7 A(1,7,6) 130.4707 -DE/DX = 0.0 ! ! A8 A(1,7,9) 106.0812 -DE/DX = 0.0 ! ! A9 A(6,7,9) 123.4481 -DE/DX = 0.0 ! ! A10 A(2,8,5) 130.4707 -DE/DX = 0.0 ! ! A11 A(2,8,9) 106.0812 -DE/DX = 0.0 ! ! A12 A(5,8,9) 123.4481 -DE/DX = 0.0 ! ! A13 A(7,9,8) 110.2442 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) 180.0235 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) -180.0235 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,7,6) 180.0183 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) 0.0113 -DE/DX = 0.0 ! ! D7 D(3,1,7,6) -0.0032 -DE/DX = 0.0 ! ! D8 D(3,1,7,9) -180.0102 -DE/DX = 0.0 ! ! D9 D(1,2,8,5) -180.0183 -DE/DX = 0.0 ! ! D10 D(1,2,8,9) -0.0113 -DE/DX = 0.0 ! ! D11 D(4,2,8,5) 0.0032 -DE/DX = 0.0 ! ! D12 D(4,2,8,9) 180.0102 -DE/DX = 0.0 ! ! D13 D(1,7,9,8) -0.0187 -DE/DX = 0.0 ! ! D14 D(6,7,9,8) -180.0251 -DE/DX = 0.0 ! ! D15 D(2,8,9,7) 0.0187 -DE/DX = 0.0 ! ! D16 D(5,8,9,7) 180.0251 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069603 1.254851 0.657943 2 6 0 -0.069603 1.254851 -0.657943 3 1 0 -0.121750 2.079805 1.329256 4 1 0 -0.121750 2.079805 -1.329256 5 8 0 0.046447 -0.597647 -2.242846 6 8 0 0.046447 -0.597647 2.242846 7 6 0 0.019278 -0.160434 1.140604 8 6 0 0.019278 -0.160434 -1.140604 9 8 0 0.069373 -0.953897 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315887 0.000000 3 H 1.064861 2.152262 0.000000 4 H 2.152262 1.064861 2.658512 0.000000 5 O 3.443806 2.440724 4.467321 2.834023 0.000000 6 O 2.440724 3.443806 2.834023 4.467321 4.485693 7 C 1.497963 2.290350 2.252588 3.337480 3.411690 8 C 2.290350 1.497963 3.337480 2.252588 1.186099 9 O 2.308846 2.308846 3.317649 3.317649 2.271079 6 7 8 9 6 O 0.000000 7 C 1.186099 0.000000 8 C 3.411690 2.281208 0.000000 9 O 2.271079 1.390349 1.390349 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 -0.000762 1.255333 0.657943 2 6 0 -0.000762 1.255333 -0.657943 3 1 0 -0.001645 2.081934 1.329256 4 1 0 -0.001645 2.081934 -1.329256 5 8 0 0.000171 -0.600796 -2.242846 6 8 0 0.000171 -0.600796 2.242846 7 6 0 0.000171 -0.162740 1.140604 8 6 0 0.000171 -0.162740 -1.140604 9 8 0 0.000957 -0.957782 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9003526 2.4521693 1.8092268 ********************************************************************** 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.54920 -20.50772 -20.50729 -11.38167 -11.38077 Alpha occ. eigenvalues -- -11.25974 -11.25965 -1.53417 -1.47271 -1.42137 Alpha occ. eigenvalues -- -1.16631 -0.96178 -0.86324 -0.83343 -0.73608 Alpha occ. eigenvalues -- -0.70382 -0.68710 -0.67419 -0.64493 -0.60628 Alpha occ. eigenvalues -- -0.58452 -0.50049 -0.49933 -0.46724 -0.44749 Alpha virt. eigenvalues -- 0.02546 0.21101 0.24737 0.25836 0.29866 Alpha virt. eigenvalues -- 0.33597 0.37918 0.41159 0.53626 0.53656 Alpha virt. eigenvalues -- 0.64367 0.68237 0.86478 0.86621 0.96330 Alpha virt. eigenvalues -- 0.96853 0.97567 0.97632 1.05169 1.06301 Alpha virt. eigenvalues -- 1.08580 1.17240 1.24276 1.27268 1.30134 Alpha virt. eigenvalues -- 1.42451 1.55317 1.74139 1.76860 1.77956 Alpha virt. eigenvalues -- 1.87360 1.87511 1.89771 1.94638 1.96166 Alpha virt. eigenvalues -- 1.99195 2.10288 2.22937 2.49907 3.49008 Alpha virt. eigenvalues -- 3.75720 3.89738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.848501 0.187709 0.379769 -0.021834 0.004511 -0.079299 2 C 0.187709 5.848501 -0.021834 0.379769 -0.079299 0.004511 3 H 0.379769 -0.021834 0.347122 0.000139 -0.000002 -0.001705 4 H -0.021834 0.379769 0.000139 0.347122 -0.001705 -0.000002 5 O 0.004511 -0.079299 -0.000002 -0.001705 8.096843 -0.000001 6 O -0.079299 0.004511 -0.001705 -0.000002 -0.000001 8.096843 7 C 0.166987 -0.077318 -0.018588 0.002222 -0.001364 0.568228 8 C -0.077318 0.166987 0.002222 -0.018588 0.568228 -0.001364 9 O -0.102519 -0.102519 0.001070 0.001070 -0.043269 -0.043269 7 8 9 1 C 0.166987 -0.077318 -0.102519 2 C -0.077318 0.166987 -0.102519 3 H -0.018588 0.002222 0.001070 4 H 0.002222 -0.018588 0.001070 5 O -0.001364 0.568228 -0.043269 6 O 0.568228 -0.001364 -0.043269 7 C 4.359239 -0.085635 0.194521 8 C -0.085635 4.359239 0.194521 9 O 0.194521 0.194521 8.606525 Mulliken charges: 1 1 C -0.306507 2 C -0.306507 3 H 0.311806 4 H 0.311806 5 O -0.543940 6 O -0.543940 7 C 0.891707 8 C 0.891707 9 O -0.706132 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005299 2 C 0.005299 5 O -0.543940 6 O -0.543940 7 C 0.891707 8 C 0.891707 9 O -0.706132 Electronic spatial extent (au): = 613.4904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0033 Y= 4.9417 Z= 0.0000 Tot= 4.9417 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8496 YY= -37.2996 ZZ= -49.5308 XY= -0.0018 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7104 YY= 4.2604 ZZ= -7.9708 XY= -0.0018 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0090 YYY= 6.0641 ZZZ= 0.0000 XYY= -0.0155 XXY= -5.4196 XXZ= 0.0000 XZZ= -0.0046 YZZ= 14.5067 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.9604 YYYY= -196.0237 ZZZZ= -569.2705 XXXY= 0.0668 XXXZ= 0.0000 YYYX= 0.0343 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.4658 XXZZ= -80.2430 YYZZ= -108.6038 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0117 N-N= 2.753700587060D+02 E-N=-1.431773068731D+03 KE= 3.741269668724D+02 Symmetry A' KE= 2.236584236667D+02 Symmetry A" KE= 1.504685432057D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RHF|3-21G|C4H2O3|JD2613|17-Nov-201 5|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-0.0696026841,1.254850548,0.6579433311|C,-0.069602 6841,1.254850548,-0.6579433311|H,-0.121750398,2.0798049494,1.329256064 7|H,-0.121750398,2.0798049494,-1.3292560647|O,0.0464470615,-0.59764718 34,-2.2428464351|O,0.0464470615,-0.5976471834,2.2428464351|C,0.0192784 852,-0.1604343996,1.1406039328|C,0.0192784852,-0.1604343996,-1.1406039 328|O,0.0693728447,-0.9538968097,0.||Version=EM64W-G09RevD.01|State=1- A'|HF=-375.1035135|RMSD=2.945e-009|RMSF=2.616e-005|Dipole=-0.1218918,1 .9403791,0.|Quadrupole=2.7603279,3.1657563,-5.9260842,-0.0266296,0.,0. |PG=CS [SG(O1),X(C4H2O2)]||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 17 22:06:56 2015.