Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 173584. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\malei c anhydride 631G.chk Default route: MaxDisk=10GB ----------------------------------- # opt hf/6-31g(d) geom=connectivity ----------------------------------- 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=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 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=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; --------------------- maleic anhydride 631G --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00009 -0.12371 1.13648 C 0.00032 1.30067 0.67432 C 0.00032 1.30067 -0.67432 C -0.00009 -0.12371 -1.13648 O -0.00046 -0.957 0. H 0.00116 2.13129 1.38092 H 0.00116 2.13129 -1.38092 O -0.00009 -0.67063 -2.22313 O -0.00009 -0.67063 2.22313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4975 estimate D2E/DX2 ! ! R2 R(1,5) 1.4092 estimate D2E/DX2 ! ! R3 R(1,9) 1.2165 estimate D2E/DX2 ! ! R4 R(2,3) 1.3486 estimate D2E/DX2 ! ! R5 R(2,6) 1.0905 estimate D2E/DX2 ! ! R6 R(3,4) 1.4975 estimate D2E/DX2 ! ! R7 R(3,7) 1.0905 estimate D2E/DX2 ! ! R8 R(4,5) 1.4092 estimate D2E/DX2 ! ! R9 R(4,8) 1.2165 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.2733 estimate D2E/DX2 ! ! A2 A(2,1,9) 134.6932 estimate D2E/DX2 ! ! A3 A(5,1,9) 117.0335 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.9764 estimate D2E/DX2 ! ! A5 A(1,2,6) 121.6363 estimate D2E/DX2 ! ! A6 A(3,2,6) 130.3873 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.9764 estimate D2E/DX2 ! ! A8 A(2,3,7) 130.3873 estimate D2E/DX2 ! ! A9 A(4,3,7) 121.6363 estimate D2E/DX2 ! ! A10 A(3,4,5) 108.2733 estimate D2E/DX2 ! ! A11 A(3,4,8) 134.6932 estimate D2E/DX2 ! ! A12 A(5,4,8) 117.0335 estimate D2E/DX2 ! ! A13 A(1,5,4) 107.5006 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.0061 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -179.9687 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 179.9897 estimate D2E/DX2 ! ! D4 D(9,1,2,6) 0.0271 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0098 estimate D2E/DX2 ! ! D6 D(9,1,5,4) -179.9869 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,7) -179.9582 estimate D2E/DX2 ! ! D9 D(6,2,3,4) 179.9582 estimate D2E/DX2 ! ! D10 D(6,2,3,7) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0061 estimate D2E/DX2 ! ! D12 D(2,3,4,8) -179.9897 estimate D2E/DX2 ! ! D13 D(7,3,4,5) 179.9687 estimate D2E/DX2 ! ! D14 D(7,3,4,8) -0.0271 estimate D2E/DX2 ! ! D15 D(3,4,5,1) -0.0098 estimate D2E/DX2 ! ! D16 D(8,4,5,1) 179.9869 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 -0.000086 -0.123709 1.136482 2 6 0 0.000317 1.300673 0.674321 3 6 0 0.000317 1.300673 -0.674321 4 6 0 -0.000086 -0.123709 -1.136482 5 8 0 -0.000464 -0.957002 0.000000 6 1 0 0.001158 2.131293 1.380918 7 1 0 0.001158 2.131293 -1.380918 8 8 0 -0.000086 -0.670634 -2.223127 9 8 0 -0.000086 -0.670634 2.223127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497483 0.000000 3 C 2.303881 1.348641 0.000000 4 C 2.272964 2.303881 1.497483 0.000000 5 O 1.409244 2.356226 2.356226 1.409244 0.000000 6 H 2.268212 1.090510 2.216740 3.379695 3.382973 7 H 3.379695 2.216740 1.090510 2.268212 3.382973 8 O 3.403836 3.504462 2.506960 1.216522 2.241495 9 O 1.216522 2.506960 3.504462 3.403836 2.241495 6 7 8 9 6 H 0.000000 7 H 2.761836 0.000000 8 O 4.565078 2.925767 0.000000 9 O 2.925767 4.565078 4.446254 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 -0.000086 -0.123709 1.136482 2 6 0 0.000317 1.300673 0.674321 3 6 0 0.000317 1.300673 -0.674321 4 6 0 -0.000086 -0.123709 -1.136482 5 8 0 -0.000464 -0.957002 0.000000 6 1 0 0.001158 2.131293 1.380918 7 1 0 0.001158 2.131293 -1.380918 8 8 0 -0.000086 -0.670634 -2.223127 9 8 0 -0.000086 -0.670634 2.223127 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988160 2.4790735 1.7868138 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 272.1852229714 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= 109 RedAO= T EigKep= 7.98D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -377.211606861 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.64894 -20.59940 -20.59940 -11.43176 -11.43173 Alpha occ. eigenvalues -- -11.33165 -11.33009 -1.50430 -1.42621 -1.37524 Alpha occ. eigenvalues -- -1.15742 -0.95918 -0.84910 -0.82842 -0.72989 Alpha occ. eigenvalues -- -0.68370 -0.68146 -0.66546 -0.63867 -0.60863 Alpha occ. eigenvalues -- -0.56430 -0.50747 -0.49491 -0.46784 -0.44560 Alpha virt. eigenvalues -- 0.01605 0.19346 0.22172 0.23802 0.25278 Alpha virt. eigenvalues -- 0.31335 0.33536 0.39689 0.43880 0.45395 Alpha virt. eigenvalues -- 0.56767 0.61156 0.67785 0.67961 0.70195 Alpha virt. eigenvalues -- 0.76742 0.77774 0.79026 0.80606 0.86598 Alpha virt. eigenvalues -- 0.87530 0.89220 0.96974 0.99263 1.02562 Alpha virt. eigenvalues -- 1.03800 1.07898 1.11133 1.21406 1.21621 Alpha virt. eigenvalues -- 1.22505 1.26106 1.26669 1.31753 1.32997 Alpha virt. eigenvalues -- 1.36477 1.39340 1.54064 1.56823 1.56962 Alpha virt. eigenvalues -- 1.59362 1.67520 1.72853 1.73128 1.75479 Alpha virt. eigenvalues -- 1.84863 2.00988 2.01329 2.02903 2.03930 Alpha virt. eigenvalues -- 2.05020 2.07358 2.07610 2.08442 2.18424 Alpha virt. eigenvalues -- 2.25062 2.25479 2.32481 2.37086 2.38272 Alpha virt. eigenvalues -- 2.53826 2.55302 2.56176 2.57785 2.78748 Alpha virt. eigenvalues -- 2.81116 2.92070 2.93242 2.94274 2.96361 Alpha virt. eigenvalues -- 3.05918 3.08464 3.22869 3.31180 3.35408 Alpha virt. eigenvalues -- 3.46150 3.54100 4.34140 4.37006 4.47116 Alpha virt. eigenvalues -- 4.62039 4.72052 4.82202 5.19813 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.073535 0.376713 -0.054648 -0.032855 0.246520 -0.015532 2 C 0.376713 5.196773 0.515118 -0.054648 -0.086792 0.362294 3 C -0.054648 0.515118 5.196773 0.376713 -0.086792 -0.012135 4 C -0.032855 -0.054648 0.376713 4.073535 0.246520 0.001497 5 O 0.246520 -0.086792 -0.086792 0.246520 8.443172 0.001583 6 H -0.015532 0.362294 -0.012135 0.001497 0.001583 0.376395 7 H 0.001497 -0.012135 0.362294 -0.015532 0.001583 0.000194 8 O 0.000300 0.002648 -0.054065 0.613749 -0.071355 -0.000013 9 O 0.613749 -0.054065 0.002648 0.000300 -0.071355 0.000712 7 8 9 1 C 0.001497 0.000300 0.613749 2 C -0.012135 0.002648 -0.054065 3 C 0.362294 -0.054065 0.002648 4 C -0.015532 0.613749 0.000300 5 O 0.001583 -0.071355 -0.071355 6 H 0.000194 -0.000013 0.000712 7 H 0.376395 0.000712 -0.000013 8 O 0.000712 8.026333 -0.000028 9 O -0.000013 -0.000028 8.026333 Mulliken charges: 1 1 C 0.790722 2 C -0.245906 3 C -0.245906 4 C 0.790722 5 O -0.623083 6 H 0.285006 7 H 0.285006 8 O -0.518280 9 O -0.518280 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.790722 2 C 0.039099 3 C 0.039099 4 C 0.790722 5 O -0.623083 8 O -0.518280 9 O -0.518280 Electronic spatial extent (au): = 619.8189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0021 Y= 5.5666 Z= 0.0000 Tot= 5.5666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5604 YY= -36.1727 ZZ= -49.3661 XY= 0.0029 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4727 YY= 4.8604 ZZ= -8.3330 XY= 0.0029 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0028 YYY= 7.8328 ZZZ= 0.0000 XYY= 0.0113 XXY= -4.4663 XXZ= 0.0000 XZZ= 0.0042 YZZ= 15.7690 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.6252 YYYY= -208.2566 ZZZZ= -566.9907 XXXY= -0.0334 XXXZ= 0.0000 YYYX= -0.0073 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.1609 XXZZ= -82.8306 YYZZ= -110.3493 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0011 N-N= 2.721852229714D+02 E-N=-1.430606800525D+03 KE= 3.757347030434D+02 Symmetry A' KE= 2.244781902134D+02 Symmetry A" KE= 1.512565128300D+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 -0.000032533 -0.081931658 0.038231836 2 6 0.000048022 -0.000498702 -0.019031229 3 6 0.000048022 -0.000498702 0.019031229 4 6 -0.000032533 -0.081931658 -0.038231836 5 8 0.000026543 0.069695237 0.000000000 6 1 -0.000035366 -0.010179129 -0.011465068 7 1 -0.000035366 -0.010179129 0.011465068 8 8 0.000006605 0.057761871 0.065853335 9 8 0.000006605 0.057761871 -0.065853335 ------------------------------------------------------------------- Cartesian Forces: Max 0.081931658 RMS 0.037390613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084791447 RMS 0.024112567 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 --- 0.00947 0.00982 0.01240 0.01608 0.01797 Eigenvalues --- 0.02189 0.16000 0.16000 0.22738 0.24750 Eigenvalues --- 0.25000 0.25000 0.31120 0.32463 0.34754 Eigenvalues --- 0.34754 0.41746 0.42994 0.53378 0.96941 Eigenvalues --- 0.96941 RFO step: Lambda=-3.44044716D-02 EMin= 9.47155036D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05324207 RMS(Int)= 0.00213094 Iteration 2 RMS(Cart)= 0.00259435 RMS(Int)= 0.00008857 Iteration 3 RMS(Cart)= 0.00000551 RMS(Int)= 0.00008846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008846 ClnCor: largest displacement from symmetrization is 9.59D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82983 -0.01300 0.00000 -0.03602 -0.03607 2.79377 R2 2.66309 -0.03545 0.00000 -0.07455 -0.07443 2.58866 R3 2.29889 -0.08479 0.00000 -0.08447 -0.08447 2.21442 R4 2.54856 -0.03971 0.00000 -0.06757 -0.06772 2.48084 R5 2.06076 -0.01518 0.00000 -0.03975 -0.03975 2.02102 R6 2.82983 -0.01300 0.00000 -0.03602 -0.03607 2.79377 R7 2.06076 -0.01518 0.00000 -0.03975 -0.03975 2.02102 R8 2.66309 -0.03545 0.00000 -0.07455 -0.07443 2.58866 R9 2.29889 -0.08479 0.00000 -0.08447 -0.08447 2.21442 A1 1.88973 -0.00665 0.00000 -0.02360 -0.02354 1.86619 A2 2.35084 -0.02195 0.00000 -0.07707 -0.07710 2.27374 A3 2.04262 0.02860 0.00000 0.10067 0.10064 2.14326 A4 1.88454 0.00135 0.00000 0.00514 0.00493 1.88947 A5 2.12295 0.00153 0.00000 0.00876 0.00886 2.13182 A6 2.27569 -0.00288 0.00000 -0.01390 -0.01379 2.26190 A7 1.88454 0.00135 0.00000 0.00514 0.00493 1.88947 A8 2.27569 -0.00288 0.00000 -0.01390 -0.01379 2.26190 A9 2.12295 0.00153 0.00000 0.00876 0.00886 2.13182 A10 1.88973 -0.00665 0.00000 -0.02360 -0.02354 1.86619 A11 2.35084 -0.02195 0.00000 -0.07707 -0.07710 2.27374 A12 2.04262 0.02860 0.00000 0.10067 0.10064 2.14326 A13 1.87624 0.01060 0.00000 0.03691 0.03722 1.91346 D1 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00006 D2 -3.14105 -0.00001 0.00000 -0.00025 -0.00026 -3.14130 D3 3.14141 0.00001 0.00000 0.00011 0.00011 3.14152 D4 0.00047 -0.00001 0.00000 -0.00019 -0.00019 0.00028 D5 0.00017 0.00000 0.00000 -0.00007 -0.00007 0.00010 D6 -3.14136 0.00000 0.00000 -0.00011 -0.00012 -3.14148 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14086 -0.00002 0.00000 -0.00035 -0.00034 -3.14121 D9 3.14086 0.00002 0.00000 0.00035 0.00034 3.14121 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00006 D12 -3.14141 -0.00001 0.00000 -0.00011 -0.00011 -3.14152 D13 3.14105 0.00001 0.00000 0.00025 0.00026 3.14130 D14 -0.00047 0.00001 0.00000 0.00019 0.00019 -0.00028 D15 -0.00017 0.00000 0.00000 0.00007 0.00007 -0.00010 D16 3.14136 0.00000 0.00000 0.00011 0.00012 3.14148 Item Value Threshold Converged? Maximum Force 0.084791 0.000450 NO RMS Force 0.024113 0.000300 NO Maximum Displacement 0.168862 0.001800 NO RMS Displacement 0.052973 0.001200 NO Predicted change in Energy=-1.842224D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000055 -0.141985 1.119601 2 6 0 0.000436 1.261975 0.656402 3 6 0 0.000436 1.261975 -0.656402 4 6 0 -0.000055 -0.141985 -1.119601 5 8 0 -0.000414 -0.931293 0.000000 6 1 0 0.001043 2.086055 1.338069 7 1 0 0.001043 2.086055 -1.338069 8 8 0 -0.000146 -0.581276 -2.205967 9 8 0 -0.000146 -0.581276 2.205967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478397 0.000000 3 C 2.263910 1.312803 0.000000 4 C 2.239202 2.263910 1.478397 0.000000 5 O 1.369859 2.289386 2.289386 1.369859 0.000000 6 H 2.238725 1.069475 2.158013 3.317273 3.300729 7 H 3.317273 2.158013 1.069475 2.238725 3.300729 8 O 3.354456 3.404516 2.408055 1.171822 2.233563 9 O 1.171822 2.408055 3.404516 3.354456 2.233563 6 7 8 9 6 H 0.000000 7 H 2.676137 0.000000 8 O 4.435633 2.804978 0.000000 9 O 2.804978 4.435633 4.411934 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 -0.000042 -0.159210 1.119601 2 6 0 0.000159 1.244750 0.656402 3 6 0 0.000159 1.244750 -0.656402 4 6 0 -0.000042 -0.159210 -1.119601 5 8 0 -0.000238 -0.948517 0.000000 6 1 0 0.000596 2.068830 1.338069 7 1 0 0.000596 2.068830 -1.338069 8 8 0 -0.000042 -0.598501 -2.205967 9 8 0 -0.000042 -0.598501 2.205967 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0094837 2.5306211 1.8593451 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 278.7325576224 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= 109 RedAO= T EigKep= 7.55D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\maleic anhydride 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000079 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -377.229754839 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0018 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 -0.000017903 -0.013719083 -0.006101411 2 6 0.000025552 0.007293969 0.005105292 3 6 0.000025552 0.007293969 -0.005105292 4 6 -0.000017903 -0.013719083 0.006101411 5 8 0.000006517 0.007388119 0.000000000 6 1 -0.000013153 0.000847795 0.000630650 7 1 -0.000013153 0.000847795 -0.000630650 8 8 0.000002246 0.001883259 -0.001294632 9 8 0.000002246 0.001883259 0.001294632 ------------------------------------------------------------------- Cartesian Forces: Max 0.013719083 RMS 0.005006211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007457873 RMS 0.002602231 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= -1.81D-02 DEPred=-1.84D-02 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 5.0454D-01 7.9894D-01 Trust test= 9.85D-01 RLast= 2.66D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00985 0.01018 0.01239 0.01614 0.01780 Eigenvalues --- 0.02172 0.16000 0.16010 0.22724 0.24327 Eigenvalues --- 0.25000 0.25272 0.31083 0.33274 0.34754 Eigenvalues --- 0.35537 0.40312 0.43020 0.54978 0.96941 Eigenvalues --- 0.98538 RFO step: Lambda=-7.64213486D-04 EMin= 9.84566761D-03 Quartic linear search produced a step of 0.01457. Iteration 1 RMS(Cart)= 0.00651488 RMS(Int)= 0.00003819 Iteration 2 RMS(Cart)= 0.00003958 RMS(Int)= 0.00001513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001513 ClnCor: largest displacement from symmetrization is 6.57D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79377 0.00746 -0.00053 0.02374 0.02322 2.81698 R2 2.58866 -0.00534 -0.00108 -0.01387 -0.01498 2.57368 R3 2.21442 0.00049 -0.00123 0.00008 -0.00115 2.21327 R4 2.48084 0.00486 -0.00099 0.00994 0.00898 2.48982 R5 2.02102 0.00106 -0.00058 0.00297 0.00239 2.02340 R6 2.79377 0.00746 -0.00053 0.02374 0.02322 2.81698 R7 2.02102 0.00106 -0.00058 0.00297 0.00239 2.02340 R8 2.58866 -0.00534 -0.00108 -0.01387 -0.01498 2.57368 R9 2.21442 0.00049 -0.00123 0.00008 -0.00115 2.21327 A1 1.86619 0.00177 -0.00034 0.00641 0.00606 1.87224 A2 2.27374 -0.00336 -0.00112 -0.01330 -0.01442 2.25932 A3 2.14326 0.00158 0.00147 0.00689 0.00836 2.15162 A4 1.88947 -0.00284 0.00007 -0.00804 -0.00793 1.88155 A5 2.13182 0.00148 0.00013 0.00434 0.00446 2.13627 A6 2.26190 0.00137 -0.00020 0.00369 0.00347 2.26537 A7 1.88947 -0.00284 0.00007 -0.00804 -0.00793 1.88155 A8 2.26190 0.00137 -0.00020 0.00369 0.00347 2.26537 A9 2.13182 0.00148 0.00013 0.00434 0.00446 2.13627 A10 1.86619 0.00177 -0.00034 0.00641 0.00606 1.87224 A11 2.27374 -0.00336 -0.00112 -0.01330 -0.01442 2.25932 A12 2.14326 0.00158 0.00147 0.00689 0.00836 2.15162 A13 1.91346 0.00214 0.00054 0.00325 0.00374 1.91720 D1 -0.00006 0.00000 0.00000 0.00011 0.00011 0.00005 D2 -3.14130 -0.00001 0.00000 -0.00035 -0.00035 3.14153 D3 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D4 0.00028 -0.00001 0.00000 -0.00045 -0.00045 -0.00017 D5 0.00010 0.00000 0.00000 -0.00018 -0.00018 -0.00008 D6 -3.14148 0.00000 0.00000 -0.00009 -0.00009 -3.14157 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14121 -0.00001 0.00000 -0.00050 -0.00051 3.14147 D9 3.14121 0.00001 0.00000 0.00050 0.00051 -3.14147 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00006 0.00000 0.00000 -0.00011 -0.00011 -0.00005 D12 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D13 3.14130 0.00001 0.00000 0.00035 0.00035 -3.14153 D14 -0.00028 0.00001 0.00000 0.00045 0.00045 0.00017 D15 -0.00010 0.00000 0.00000 0.00018 0.00018 0.00008 D16 3.14148 0.00000 0.00000 0.00009 0.00009 3.14157 Item Value Threshold Converged? Maximum Force 0.007458 0.000450 NO RMS Force 0.002602 0.000300 NO Maximum Displacement 0.016741 0.001800 NO RMS Displacement 0.006515 0.001200 NO Predicted change in Energy=-3.894473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000065 -0.150844 1.114588 2 6 0 0.000622 1.268443 0.658778 3 6 0 0.000622 1.268443 -0.658778 4 6 0 -0.000065 -0.150844 -1.114588 5 8 0 -0.000380 -0.933501 0.000000 6 1 0 0.000922 2.091121 1.344113 7 1 0 0.000922 2.091121 -1.344113 8 8 0 -0.000219 -0.582847 -2.203217 9 8 0 -0.000219 -0.582847 2.203217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490684 0.000000 3 C 2.271388 1.317557 0.000000 4 C 2.229176 2.271388 1.490684 0.000000 5 O 1.361932 2.298379 2.298379 1.361932 0.000000 6 H 2.253683 1.070739 2.165265 3.327404 3.309830 7 H 3.327404 2.165265 1.070739 2.253683 3.309830 8 O 3.345812 3.408562 2.410927 1.171213 2.230947 9 O 1.171213 2.410927 3.408562 3.345812 2.230947 6 7 8 9 6 H 0.000000 7 H 2.688225 0.000000 8 O 4.442258 2.808588 0.000000 9 O 2.808588 4.442258 4.406435 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 -0.000024 -0.166841 1.114588 2 6 0 -0.000024 1.252446 0.658778 3 6 0 -0.000024 1.252446 -0.658778 4 6 0 -0.000024 -0.166841 -1.114588 5 8 0 0.000039 -0.949498 0.000000 6 1 0 -0.000122 2.075124 1.344113 7 1 0 -0.000122 2.075124 -1.344113 8 8 0 0.000031 -0.598845 -2.203217 9 8 0 0.000031 -0.598845 2.203217 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9501605 2.5375958 1.8588903 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 278.5874208804 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= 109 RedAO= T EigKep= 7.82D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\maleic anhydride 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000106 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -377.230151561 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0018 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 0.000019567 -0.000329258 -0.002333856 2 6 -0.000012302 0.000242789 -0.001160253 3 6 -0.000012302 0.000242789 0.001160253 4 6 0.000019567 -0.000329258 0.002333856 5 8 -0.000009766 0.002448561 0.000000000 6 1 0.000004527 -0.000387961 0.000270917 7 1 0.000004527 -0.000387961 -0.000270917 8 8 -0.000006909 -0.000749850 -0.002153806 9 8 -0.000006909 -0.000749850 0.002153806 ------------------------------------------------------------------- Cartesian Forces: Max 0.002448561 RMS 0.001067495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002278522 RMS 0.000645192 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.97D-04 DEPred=-3.89D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 8.4853D-01 1.4867D-01 Trust test= 1.02D+00 RLast= 4.96D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00990 0.01023 0.01240 0.01604 0.01779 Eigenvalues --- 0.02171 0.15923 0.16000 0.22732 0.23726 Eigenvalues --- 0.25000 0.25815 0.31069 0.32724 0.34754 Eigenvalues --- 0.35523 0.38996 0.43024 0.56034 0.96941 Eigenvalues --- 1.00972 RFO step: Lambda=-2.99415596D-05 EMin= 9.90053565D-03 Quartic linear search produced a step of 0.02808. Iteration 1 RMS(Cart)= 0.00161985 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 1.27D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81698 -0.00003 0.00065 0.00008 0.00074 2.81772 R2 2.57368 -0.00115 -0.00042 -0.00293 -0.00336 2.57032 R3 2.21327 0.00228 -0.00003 0.00232 0.00228 2.21556 R4 2.48982 -0.00053 0.00025 -0.00091 -0.00065 2.48917 R5 2.02340 -0.00012 0.00007 -0.00039 -0.00033 2.02308 R6 2.81698 -0.00003 0.00065 0.00008 0.00074 2.81772 R7 2.02340 -0.00012 0.00007 -0.00039 -0.00033 2.02308 R8 2.57368 -0.00115 -0.00042 -0.00293 -0.00336 2.57032 R9 2.21327 0.00228 -0.00003 0.00232 0.00228 2.21556 A1 1.87224 -0.00048 0.00017 -0.00204 -0.00187 1.87037 A2 2.25932 0.00013 -0.00041 0.00039 -0.00002 2.25930 A3 2.15162 0.00035 0.00023 0.00165 0.00189 2.15351 A4 1.88155 0.00001 -0.00022 0.00025 0.00003 1.88157 A5 2.13627 -0.00047 0.00013 -0.00307 -0.00294 2.13333 A6 2.26537 0.00046 0.00010 0.00281 0.00291 2.26828 A7 1.88155 0.00001 -0.00022 0.00025 0.00003 1.88157 A8 2.26537 0.00046 0.00010 0.00281 0.00291 2.26828 A9 2.13627 -0.00047 0.00013 -0.00307 -0.00294 2.13333 A10 1.87224 -0.00048 0.00017 -0.00204 -0.00187 1.87037 A11 2.25932 0.00013 -0.00041 0.00039 -0.00002 2.25930 A12 2.15162 0.00035 0.00023 0.00165 0.00189 2.15351 A13 1.91720 0.00094 0.00011 0.00358 0.00369 1.92089 D1 0.00005 0.00000 0.00000 -0.00029 -0.00029 -0.00024 D2 3.14153 0.00000 -0.00001 -0.00016 -0.00017 3.14137 D3 3.14153 0.00000 0.00000 0.00046 0.00046 -3.14119 D4 -0.00017 0.00001 -0.00001 0.00059 0.00058 0.00041 D5 -0.00008 0.00001 -0.00001 0.00048 0.00047 0.00039 D6 -3.14157 0.00000 0.00000 -0.00022 -0.00022 3.14140 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14147 0.00000 -0.00001 0.00015 0.00013 -3.14158 D9 -3.14147 0.00000 0.00001 -0.00015 -0.00013 3.14158 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00005 0.00000 0.00000 0.00029 0.00029 0.00024 D12 -3.14153 0.00000 0.00000 -0.00046 -0.00046 3.14119 D13 -3.14153 0.00000 0.00001 0.00016 0.00017 -3.14137 D14 0.00017 -0.00001 0.00001 -0.00059 -0.00058 -0.00041 D15 0.00008 -0.00001 0.00001 -0.00048 -0.00047 -0.00039 D16 3.14157 0.00000 0.00000 0.00022 0.00022 -3.14140 Item Value Threshold Converged? Maximum Force 0.002279 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.005923 0.001800 NO RMS Displacement 0.001619 0.001200 NO Predicted change in Energy=-1.525817D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000142 -0.150783 1.114574 2 6 0 0.000611 1.268863 0.658605 3 6 0 0.000611 1.268863 -0.658605 4 6 0 0.000142 -0.150783 -1.114574 5 8 0 -0.000423 -0.930366 0.000000 6 1 0 0.000892 2.089408 1.346221 7 1 0 0.000892 2.089408 -1.346221 8 8 0 -0.000364 -0.583182 -2.204346 9 8 0 -0.000364 -0.583182 2.204346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491074 0.000000 3 C 2.271466 1.317210 0.000000 4 C 2.229148 2.271466 1.491074 0.000000 5 O 1.360157 2.295729 2.295729 1.360157 0.000000 6 H 2.252136 1.070566 2.166246 3.327757 3.306260 7 H 3.327757 2.166246 1.070566 2.252136 3.306260 8 O 3.346969 3.409774 2.412341 1.172422 2.231519 9 O 1.172422 2.412341 3.409774 3.346969 2.231519 6 7 8 9 6 H 0.000000 7 H 2.692442 0.000000 8 O 4.444015 2.806977 0.000000 9 O 2.806977 4.444015 4.408692 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 0.000306 -0.167221 1.114574 2 6 0 -0.000888 1.252424 0.658605 3 6 0 -0.000888 1.252424 -0.658605 4 6 0 0.000306 -0.167221 -1.114574 5 8 0 0.000654 -0.946805 0.000000 6 1 0 -0.001568 2.072969 1.346221 7 1 0 -0.001568 2.072969 -1.346221 8 8 0 0.000306 -0.599621 -2.204346 9 8 0 0.000306 -0.599621 2.204346 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9566484 2.5355039 1.8582308 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 278.5837579814 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= 109 RedAO= T EigKep= 7.79D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\maleic anhydride 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000331 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -377.230165108 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0018 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 -0.000095047 0.000274567 -0.000100840 2 6 0.000031757 0.000044593 -0.000200528 3 6 0.000031757 0.000044593 0.000200528 4 6 -0.000095047 0.000274567 0.000100840 5 8 0.000062219 -0.000534340 0.000000000 6 1 -0.000002545 -0.000046337 0.000087460 7 1 -0.000002545 -0.000046337 -0.000087460 8 8 0.000034725 -0.000005653 0.000338557 9 8 0.000034725 -0.000005653 -0.000338557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534340 RMS 0.000173878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417095 RMS 0.000152350 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.35D-05 DEPred=-1.53D-05 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 9.93D-03 DXNew= 8.4853D-01 2.9782D-02 Trust test= 8.88D-01 RLast= 9.93D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00995 0.01023 0.01242 0.01604 0.01783 Eigenvalues --- 0.02174 0.14320 0.16000 0.22732 0.24852 Eigenvalues --- 0.25000 0.30213 0.31069 0.31336 0.34754 Eigenvalues --- 0.35150 0.39033 0.43029 0.55614 0.96941 Eigenvalues --- 1.06959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.42385200D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89902 0.10098 Iteration 1 RMS(Cart)= 0.00085203 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000083 ClnCor: largest displacement from symmetrization is 4.07D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81772 -0.00004 -0.00007 -0.00001 -0.00008 2.81764 R2 2.57032 -0.00010 0.00034 -0.00080 -0.00046 2.56986 R3 2.21556 -0.00031 -0.00023 0.00010 -0.00013 2.21543 R4 2.48917 -0.00025 0.00007 -0.00054 -0.00047 2.48869 R5 2.02308 0.00002 0.00003 -0.00002 0.00002 2.02309 R6 2.81772 -0.00004 -0.00007 -0.00001 -0.00008 2.81764 R7 2.02308 0.00002 0.00003 -0.00002 0.00002 2.02309 R8 2.57032 -0.00010 0.00034 -0.00080 -0.00046 2.56986 R9 2.21556 -0.00031 -0.00023 0.00010 -0.00013 2.21543 A1 1.87037 0.00030 0.00019 0.00077 0.00095 1.87133 A2 2.25930 -0.00001 0.00000 -0.00005 -0.00005 2.25925 A3 2.15351 -0.00030 -0.00019 -0.00072 -0.00091 2.15260 A4 1.88157 -0.00009 0.00000 -0.00036 -0.00037 1.88121 A5 2.13333 -0.00005 0.00030 -0.00089 -0.00059 2.13274 A6 2.26828 0.00014 -0.00029 0.00125 0.00096 2.26924 A7 1.88157 -0.00009 0.00000 -0.00036 -0.00037 1.88121 A8 2.26828 0.00014 -0.00029 0.00125 0.00096 2.26924 A9 2.13333 -0.00005 0.00030 -0.00089 -0.00059 2.13274 A10 1.87037 0.00030 0.00019 0.00077 0.00095 1.87133 A11 2.25930 -0.00001 0.00000 -0.00005 -0.00005 2.25925 A12 2.15351 -0.00030 -0.00019 -0.00072 -0.00091 2.15260 A13 1.92089 -0.00042 -0.00037 -0.00080 -0.00118 1.91971 D1 -0.00024 0.00002 0.00003 0.00133 0.00136 0.00112 D2 3.14137 0.00002 0.00002 0.00143 0.00144 -3.14038 D3 -3.14119 -0.00003 -0.00005 -0.00226 -0.00230 3.13969 D4 0.00041 -0.00002 -0.00006 -0.00216 -0.00222 -0.00180 D5 0.00039 -0.00003 -0.00005 -0.00221 -0.00225 -0.00186 D6 3.14140 0.00001 0.00002 0.00111 0.00113 -3.14066 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14158 0.00000 -0.00001 0.00011 0.00009 -3.14149 D9 3.14158 0.00000 0.00001 -0.00011 -0.00009 3.14149 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00024 -0.00002 -0.00003 -0.00133 -0.00136 -0.00112 D12 3.14119 0.00003 0.00005 0.00226 0.00230 -3.13969 D13 -3.14137 -0.00002 -0.00002 -0.00143 -0.00144 3.14038 D14 -0.00041 0.00002 0.00006 0.00216 0.00222 0.00180 D15 -0.00039 0.00003 0.00005 0.00221 0.00225 0.00186 D16 -3.14140 -0.00001 -0.00002 -0.00111 -0.00113 3.14066 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000152 0.000300 YES Maximum Displacement 0.001971 0.001800 NO RMS Displacement 0.000852 0.001200 YES Predicted change in Energy=-1.395793D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000900 -0.150564 1.113915 2 6 0 0.000394 1.269206 0.658480 3 6 0 0.000394 1.269206 -0.658480 4 6 0 -0.000900 -0.150564 -1.113915 5 8 0 -0.000156 -0.930662 0.000000 6 1 0 0.001229 2.089100 1.346888 7 1 0 0.001229 2.089100 -1.346888 8 8 0 0.000426 -0.583289 -2.203482 9 8 0 0.000426 -0.583289 2.203482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491030 0.000000 3 C 2.270932 1.316960 0.000000 4 C 2.227829 2.270932 1.491030 0.000000 5 O 1.359911 2.296305 2.296305 1.359911 0.000000 6 H 2.251750 1.070575 2.166501 3.327408 3.306519 7 H 3.327408 2.166501 1.070575 2.251750 3.306519 8 O 3.345500 3.409189 2.412213 1.172353 2.230695 9 O 1.172353 2.412213 3.409189 3.345500 2.230695 6 7 8 9 6 H 0.000000 7 H 2.693775 0.000000 8 O 4.443736 2.806318 0.000000 9 O 2.806318 4.443736 4.406964 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 -0.001452 -0.167040 1.113915 2 6 0 0.004195 1.252720 0.658480 3 6 0 0.004195 1.252720 -0.658480 4 6 0 -0.001452 -0.167040 -1.113915 5 8 0 -0.003098 -0.947136 0.000000 6 1 0 0.007543 2.072607 1.346888 7 1 0 0.007543 2.072607 -1.346888 8 8 0 -0.001452 -0.599768 -2.203482 9 8 0 -0.001452 -0.599768 2.203482 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9537967 2.5375076 1.8591034 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 278.6253807438 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= 109 RedAO= T EigKep= 7.78D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\maleic anhydride 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002003 Ang= 0.23 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') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -377.230165181 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0018 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 0.000446095 0.000048111 0.000204149 2 6 -0.000140652 -0.000029420 0.000104520 3 6 -0.000140652 -0.000029420 -0.000104520 4 6 0.000446095 0.000048111 -0.000204149 5 8 -0.000296778 -0.000108426 0.000000000 6 1 0.000005956 -0.000016622 0.000035446 7 1 0.000005956 -0.000016622 -0.000035446 8 8 -0.000163011 0.000052144 0.000010446 9 8 -0.000163011 0.000052144 -0.000010446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446095 RMS 0.000162264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170590 RMS 0.000079706 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.30D-08 DEPred=-1.40D-06 R= 5.23D-02 Trust test= 5.23D-02 RLast= 7.03D-03 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.01023 0.01164 0.01604 0.01782 0.02175 Eigenvalues --- 0.02680 0.10931 0.16000 0.22732 0.24654 Eigenvalues --- 0.25000 0.28781 0.31067 0.33256 0.34754 Eigenvalues --- 0.35495 0.39303 0.43026 0.56677 0.96941 Eigenvalues --- 1.07405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.52118766D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.50973 0.48446 0.00581 Iteration 1 RMS(Cart)= 0.00112149 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 ClnCor: largest displacement from symmetrization is 3.31D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81764 -0.00004 0.00004 -0.00002 0.00001 2.81765 R2 2.56986 0.00017 0.00025 -0.00081 -0.00056 2.56929 R3 2.21543 -0.00003 0.00005 0.00002 0.00007 2.21549 R4 2.48869 0.00016 0.00024 -0.00054 -0.00031 2.48839 R5 2.02309 0.00001 -0.00001 0.00001 0.00001 2.02310 R6 2.81764 -0.00004 0.00004 -0.00002 0.00001 2.81765 R7 2.02309 0.00001 -0.00001 0.00001 0.00001 2.02310 R8 2.56986 0.00017 0.00025 -0.00081 -0.00056 2.56929 R9 2.21543 -0.00003 0.00005 0.00002 0.00007 2.21549 A1 1.87133 -0.00004 -0.00046 0.00107 0.00061 1.87193 A2 2.25925 -0.00003 0.00002 -0.00016 -0.00014 2.25911 A3 2.15260 0.00007 0.00044 -0.00090 -0.00047 2.15213 A4 1.88121 0.00003 0.00018 -0.00047 -0.00029 1.88092 A5 2.13274 -0.00005 0.00031 -0.00120 -0.00089 2.13185 A6 2.26924 0.00002 -0.00049 0.00167 0.00118 2.27042 A7 1.88121 0.00003 0.00018 -0.00047 -0.00029 1.88092 A8 2.26924 0.00002 -0.00049 0.00167 0.00118 2.27042 A9 2.13274 -0.00005 0.00031 -0.00120 -0.00089 2.13185 A10 1.87133 -0.00004 -0.00046 0.00107 0.00061 1.87193 A11 2.25925 -0.00003 0.00002 -0.00016 -0.00014 2.25911 A12 2.15260 0.00007 0.00044 -0.00090 -0.00047 2.15213 A13 1.91971 0.00002 0.00055 -0.00119 -0.00063 1.91908 D1 0.00112 -0.00008 -0.00066 -0.00152 -0.00219 -0.00107 D2 -3.14038 -0.00009 -0.00071 -0.00168 -0.00238 3.14043 D3 3.13969 0.00012 0.00113 0.00258 0.00371 -3.13979 D4 -0.00180 0.00011 0.00108 0.00243 0.00351 0.00171 D5 -0.00186 0.00014 0.00110 0.00253 0.00363 0.00177 D6 -3.14066 -0.00005 -0.00055 -0.00126 -0.00182 3.14071 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14149 -0.00001 -0.00005 -0.00017 -0.00022 3.14148 D9 3.14149 0.00001 0.00005 0.00017 0.00022 -3.14148 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00112 0.00008 0.00066 0.00152 0.00219 0.00107 D12 -3.13969 -0.00012 -0.00113 -0.00258 -0.00371 3.13979 D13 3.14038 0.00009 0.00071 0.00168 0.00238 -3.14043 D14 0.00180 -0.00011 -0.00108 -0.00243 -0.00351 -0.00171 D15 0.00186 -0.00014 -0.00110 -0.00253 -0.00363 -0.00177 D16 3.14066 0.00005 0.00055 0.00126 0.00182 -3.14071 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.003178 0.001800 NO RMS Displacement 0.001122 0.001200 YES Predicted change in Energy=-1.702942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000781 -0.150387 1.113422 2 6 0 0.000767 1.269523 0.658399 3 6 0 0.000767 1.269523 -0.658399 4 6 0 0.000781 -0.150387 -1.113422 5 8 0 -0.000596 -0.930665 0.000000 6 1 0 0.000669 2.088606 1.347778 7 1 0 0.000669 2.088606 -1.347778 8 8 0 -0.000849 -0.583287 -2.202958 9 8 0 -0.000849 -0.583287 2.202958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491037 0.000000 3 C 2.270572 1.316798 0.000000 4 C 2.226845 2.270572 1.491037 0.000000 5 O 1.359612 2.296589 2.296589 1.359612 0.000000 6 H 2.251225 1.070579 2.166943 3.327251 3.306434 7 H 3.327251 2.166943 1.070579 2.251225 3.306434 8 O 3.344515 3.408852 2.412171 1.172388 2.230178 9 O 1.172388 2.412171 3.408852 3.344515 2.230178 6 7 8 9 6 H 0.000000 7 H 2.695556 0.000000 8 O 4.443730 2.805414 0.000000 9 O 2.805414 4.443730 4.405916 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 0.001379 -0.166962 1.113422 2 6 0 -0.003982 1.252939 0.658399 3 6 0 -0.003982 1.252939 -0.658399 4 6 0 0.001379 -0.166962 -1.113422 5 8 0 0.002939 -0.947240 0.000000 6 1 0 -0.007164 2.072015 1.347778 7 1 0 -0.007164 2.072015 -1.347778 8 8 0 0.001379 -0.599865 -2.202958 9 8 0 0.001379 -0.599865 2.202958 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9524137 2.5387556 1.8596742 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 278.6538668979 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= 109 RedAO= T EigKep= 7.77D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\maleic anhydride 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003225 Ang= -0.37 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -377.230164316 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0018 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 -0.000423812 -0.000056101 0.000579679 2 6 0.000133099 -0.000113491 0.000352552 3 6 0.000133099 -0.000113491 -0.000352552 4 6 -0.000423812 -0.000056101 -0.000579679 5 8 0.000282244 -0.000006442 0.000000000 6 1 -0.000005354 0.000041581 -0.000041433 7 1 -0.000005354 0.000041581 0.000041433 8 8 0.000154945 0.000131233 -0.000047283 9 8 0.000154945 0.000131233 0.000047283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579679 RMS 0.000237342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429878 RMS 0.000166588 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 8.65D-07 DEPred=-1.70D-06 R=-5.08D-01 Trust test=-5.08D-01 RLast= 1.06D-02 DXMaxT set to 1.26D-01 ITU= -1 -1 1 1 1 0 Eigenvalues --- 0.01023 0.01169 0.01603 0.01784 0.02176 Eigenvalues --- 0.06298 0.09291 0.16000 0.22733 0.23608 Eigenvalues --- 0.25000 0.28373 0.31066 0.34557 0.34754 Eigenvalues --- 0.38804 0.40279 0.43025 0.63274 0.96941 Eigenvalues --- 1.04857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.86382022D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.29271 0.33702 0.32275 0.04751 Iteration 1 RMS(Cart)= 0.00073162 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000033 ClnCor: largest displacement from symmetrization is 1.37D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81765 -0.00004 -0.00001 -0.00013 -0.00014 2.81751 R2 2.56929 0.00043 0.00073 0.00019 0.00092 2.57021 R3 2.21549 0.00000 -0.00011 0.00000 -0.00010 2.21539 R4 2.48839 0.00042 0.00042 0.00009 0.00051 2.48890 R5 2.02310 0.00001 0.00000 0.00002 0.00002 2.02312 R6 2.81765 -0.00004 -0.00001 -0.00013 -0.00014 2.81751 R7 2.02310 0.00001 0.00000 0.00002 0.00002 2.02312 R8 2.56929 0.00043 0.00073 0.00019 0.00092 2.57021 R9 2.21549 0.00000 -0.00011 0.00000 -0.00010 2.21539 A1 1.87193 -0.00025 -0.00069 0.00002 -0.00067 1.87126 A2 2.25911 -0.00003 0.00012 -0.00005 0.00006 2.25918 A3 2.15213 0.00028 0.00058 0.00003 0.00061 2.15274 A4 1.88092 0.00012 0.00034 0.00003 0.00037 1.88128 A5 2.13185 0.00000 0.00099 -0.00039 0.00060 2.13245 A6 2.27042 -0.00012 -0.00133 0.00036 -0.00097 2.26946 A7 1.88092 0.00012 0.00034 0.00003 0.00037 1.88128 A8 2.27042 -0.00012 -0.00133 0.00036 -0.00097 2.26946 A9 2.13185 0.00000 0.00099 -0.00039 0.00060 2.13245 A10 1.87193 -0.00025 -0.00069 0.00002 -0.00067 1.87126 A11 2.25911 -0.00003 0.00012 -0.00005 0.00006 2.25918 A12 2.15213 0.00028 0.00058 0.00003 0.00061 2.15274 A13 1.91908 0.00024 0.00071 -0.00010 0.00061 1.91968 D1 -0.00107 0.00008 0.00106 0.00001 0.00107 0.00000 D2 3.14043 0.00009 0.00116 0.00001 0.00117 -3.14159 D3 -3.13979 -0.00011 -0.00179 -0.00002 -0.00181 3.14159 D4 0.00171 -0.00011 -0.00169 -0.00002 -0.00171 -0.00001 D5 0.00177 -0.00013 -0.00176 -0.00002 -0.00178 -0.00001 D6 3.14071 0.00005 0.00088 0.00001 0.00089 -3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14148 0.00001 0.00011 0.00000 0.00011 3.14159 D9 -3.14148 -0.00001 -0.00011 0.00000 -0.00011 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00107 -0.00008 -0.00106 -0.00001 -0.00107 0.00000 D12 3.13979 0.00011 0.00179 0.00002 0.00181 -3.14159 D13 -3.14043 -0.00009 -0.00116 -0.00001 -0.00117 3.14159 D14 -0.00171 0.00011 0.00169 0.00002 0.00171 0.00001 D15 -0.00177 0.00013 0.00176 0.00002 0.00178 0.00001 D16 -3.14071 -0.00005 -0.00088 -0.00001 -0.00089 3.14159 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000167 0.000300 YES Maximum Displacement 0.001553 0.001800 YES RMS Displacement 0.000732 0.001200 YES Predicted change in Energy=-1.964858D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.491 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3596 -DE/DX = 0.0004 ! ! R3 R(1,9) 1.1724 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3168 -DE/DX = 0.0004 ! ! R5 R(2,6) 1.0706 -DE/DX = 0.0 ! ! R6 R(3,4) 1.491 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0706 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3596 -DE/DX = 0.0004 ! ! R9 R(4,8) 1.1724 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.254 -DE/DX = -0.0002 ! ! A2 A(2,1,9) 129.4376 -DE/DX = 0.0 ! ! A3 A(5,1,9) 123.3082 -DE/DX = 0.0003 ! ! A4 A(1,2,3) 107.7685 -DE/DX = 0.0001 ! ! A5 A(1,2,6) 122.1459 -DE/DX = 0.0 ! ! A6 A(3,2,6) 130.0856 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 107.7685 -DE/DX = 0.0001 ! ! A8 A(2,3,7) 130.0856 -DE/DX = -0.0001 ! ! A9 A(4,3,7) 122.1459 -DE/DX = 0.0 ! ! A10 A(3,4,5) 107.254 -DE/DX = -0.0002 ! ! A11 A(3,4,8) 129.4376 -DE/DX = 0.0 ! ! A12 A(5,4,8) 123.3082 -DE/DX = 0.0003 ! ! A13 A(1,5,4) 109.9549 -DE/DX = 0.0002 ! ! D1 D(5,1,2,3) -0.0611 -DE/DX = 0.0001 ! ! D2 D(5,1,2,6) -180.0668 -DE/DX = 0.0001 ! ! D3 D(9,1,2,3) 180.1034 -DE/DX = -0.0001 ! ! D4 D(9,1,2,6) 0.0977 -DE/DX = -0.0001 ! ! D5 D(2,1,5,4) 0.1014 -DE/DX = -0.0001 ! ! D6 D(9,1,5,4) -180.0506 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 179.9937 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) -179.9937 -DE/DX = 0.0 ! ! D10 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0611 -DE/DX = -0.0001 ! ! D12 D(2,3,4,8) -180.1034 -DE/DX = 0.0001 ! ! D13 D(7,3,4,5) 180.0668 -DE/DX = -0.0001 ! ! D14 D(7,3,4,8) -0.0977 -DE/DX = 0.0001 ! ! D15 D(3,4,5,1) -0.1014 -DE/DX = 0.0001 ! ! D16 D(8,4,5,1) 180.0506 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000781 -0.150387 1.113422 2 6 0 0.000767 1.269523 0.658399 3 6 0 0.000767 1.269523 -0.658399 4 6 0 0.000781 -0.150387 -1.113422 5 8 0 -0.000596 -0.930665 0.000000 6 1 0 0.000669 2.088606 1.347778 7 1 0 0.000669 2.088606 -1.347778 8 8 0 -0.000849 -0.583287 -2.202958 9 8 0 -0.000849 -0.583287 2.202958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491037 0.000000 3 C 2.270572 1.316798 0.000000 4 C 2.226845 2.270572 1.491037 0.000000 5 O 1.359612 2.296589 2.296589 1.359612 0.000000 6 H 2.251225 1.070579 2.166943 3.327251 3.306434 7 H 3.327251 2.166943 1.070579 2.251225 3.306434 8 O 3.344515 3.408852 2.412171 1.172388 2.230178 9 O 1.172388 2.412171 3.408852 3.344515 2.230178 6 7 8 9 6 H 0.000000 7 H 2.695556 0.000000 8 O 4.443730 2.805414 0.000000 9 O 2.805414 4.443730 4.405916 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 0.001379 -0.166962 1.113422 2 6 0 -0.003982 1.252939 0.658399 3 6 0 -0.003982 1.252939 -0.658399 4 6 0 0.001379 -0.166962 -1.113422 5 8 0 0.002939 -0.947240 0.000000 6 1 0 -0.007164 2.072015 1.347778 7 1 0 -0.007164 2.072015 -1.347778 8 8 0 0.001379 -0.599865 -2.202958 9 8 0 0.001379 -0.599865 2.202958 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9524137 2.5387556 1.8596742 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.65471 -20.59646 -20.59646 -11.42138 -11.42135 Alpha occ. eigenvalues -- -11.30612 -11.30427 -1.54051 -1.45744 -1.41142 Alpha occ. eigenvalues -- -1.15646 -0.95926 -0.87364 -0.83027 -0.73340 Alpha occ. eigenvalues -- -0.70975 -0.69365 -0.67277 -0.64005 -0.61818 Alpha occ. eigenvalues -- -0.58476 -0.50634 -0.50482 -0.47133 -0.44587 Alpha virt. eigenvalues -- 0.03779 0.21960 0.23743 0.25183 0.27007 Alpha virt. eigenvalues -- 0.33164 0.36675 0.40158 0.46081 0.47341 Alpha virt. eigenvalues -- 0.59367 0.66325 0.67781 0.68904 0.69797 Alpha virt. eigenvalues -- 0.76413 0.78062 0.79990 0.81807 0.87157 Alpha virt. eigenvalues -- 0.91453 0.92994 0.96711 0.97751 1.03723 Alpha virt. eigenvalues -- 1.05850 1.09057 1.11353 1.20311 1.21900 Alpha virt. eigenvalues -- 1.21953 1.28125 1.28489 1.31888 1.35647 Alpha virt. eigenvalues -- 1.38373 1.40462 1.53609 1.57415 1.60795 Alpha virt. eigenvalues -- 1.60954 1.70012 1.74179 1.77427 1.79388 Alpha virt. eigenvalues -- 1.86252 2.00212 2.01604 2.01916 2.05683 Alpha virt. eigenvalues -- 2.06885 2.07589 2.08638 2.09318 2.24503 Alpha virt. eigenvalues -- 2.26534 2.29913 2.36638 2.42908 2.45082 Alpha virt. eigenvalues -- 2.54932 2.59034 2.63921 2.65054 2.86255 Alpha virt. eigenvalues -- 2.89095 2.94916 2.95739 2.98579 3.04445 Alpha virt. eigenvalues -- 3.12538 3.21255 3.30857 3.35158 3.42330 Alpha virt. eigenvalues -- 3.56968 3.61128 4.36556 4.39017 4.53576 Alpha virt. eigenvalues -- 4.77308 4.78741 4.87540 5.23160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.006051 0.412951 -0.065249 -0.030964 0.255229 -0.015075 2 C 0.412951 5.229795 0.495923 -0.065249 -0.100382 0.367620 3 C -0.065249 0.495923 5.229795 0.412951 -0.100382 -0.013762 4 C -0.030964 -0.065249 0.412951 4.006051 0.255229 0.001791 5 O 0.255229 -0.100382 -0.100382 0.255229 8.426959 0.001704 6 H -0.015075 0.367620 -0.013762 0.001791 0.001704 0.385544 7 H 0.001791 -0.013762 0.367620 -0.015075 0.001704 0.000071 8 O -0.000249 0.003991 -0.067440 0.642543 -0.063983 -0.000025 9 O 0.642543 -0.067440 0.003991 -0.000249 -0.063983 0.000606 7 8 9 1 C 0.001791 -0.000249 0.642543 2 C -0.013762 0.003991 -0.067440 3 C 0.367620 -0.067440 0.003991 4 C -0.015075 0.642543 -0.000249 5 O 0.001704 -0.063983 -0.063983 6 H 0.000071 -0.000025 0.000606 7 H 0.385544 0.000606 -0.000025 8 O 0.000606 7.979588 -0.000023 9 O -0.000025 -0.000023 7.979588 Mulliken charges: 1 1 C 0.792973 2 C -0.263447 3 C -0.263447 4 C 0.792973 5 O -0.612093 6 H 0.271527 7 H 0.271527 8 O -0.495007 9 O -0.495007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.792973 2 C 0.008081 3 C 0.008081 4 C 0.792973 5 O -0.612093 8 O -0.495007 9 O -0.495007 Electronic spatial extent (au): = 598.2384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0086 Y= 4.5696 Z= 0.0000 Tot= 4.5696 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0623 YY= -36.1863 ZZ= -49.0835 XY= -0.0083 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7151 YY= 4.5910 ZZ= -8.3061 XY= -0.0083 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0411 YYY= 5.8141 ZZZ= 0.0000 XYY= -0.0536 XXY= -4.4362 XXZ= 0.0000 XZZ= -0.0321 YZZ= 13.3408 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.8540 YYYY= -196.3678 ZZZZ= -548.8805 XXXY= 0.3149 XXXZ= 0.0000 YYYX= 0.1851 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.0162 XXZZ= -80.0120 YYZZ= -106.6507 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0741 N-N= 2.786538668979D+02 E-N=-1.444086538164D+03 KE= 3.765397540507D+02 Symmetry A' KE= 2.249276815516D+02 Symmetry A" KE= 1.516120724990D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RHF|6-31G(d)|C4H2O3|XZ7013|09-Dec- 2015|0||# opt hf/6-31g(d) geom=connectivity||maleic anhydride 631G||0, 1|C,0.0007812521,-0.1503870649,1.1134223516|C,0.0007672281,1.269523331 8,0.6583990984|C,0.0007672281,1.2695233318,-0.6583990984|C,0.000781252 1,-0.1503870649,-1.1134223516|O,-0.0005963286,-0.9306654959,0.|H,0.000 669248,2.0886060113,1.3477780786|H,0.000669248,2.0886060113,-1.3477780 786|O,-0.0008487363,-0.5832867802,-2.2029579763|O,-0.0008487363,-0.583 2867802,2.2029579763||Version=EM64W-G09RevD.01|State=1-A'|HF=-377.2301 643|RMSD=8.045e-009|RMSF=2.373e-004|Dipole=0.0033848,1.7978113,0.|Quad rupole=2.7620477,3.4133668,-6.1754145,-0.0037069,0.,0.|PG=CS [SG(O1),X (C4H2O2)]||@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 13:38:42 2015.