Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4044. 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 16-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-2 maleic.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt freq 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; ------------ 4-1-2 maleic ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.94889 -3.47408 -0.01185 H -1.57832 -4.4772 -0.04832 C -1.2172 -2.3628 0.01909 H -0.14873 -2.30597 0.01212 C -2.19079 -1.17928 0.04853 C -3.4213 -3.04814 -0.00349 O -1.8451 0.02555 -0.06313 O -4.38789 -3.83639 -0.17064 O -3.55953 -1.62303 0.21768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3309 estimate D2E/DX2 ! ! R3 R(1,6) 1.5328 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.5328 estimate D2E/DX2 ! ! R6 R(5,7) 1.2584 estimate D2E/DX2 ! ! R7 R(5,9) 1.4488 estimate D2E/DX2 ! ! R8 R(6,8) 1.2584 estimate D2E/DX2 ! ! R9 R(6,9) 1.4488 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.3835 estimate D2E/DX2 ! ! A2 A(2,1,6) 126.3972 estimate D2E/DX2 ! ! A3 A(3,1,6) 107.2152 estimate D2E/DX2 ! ! A4 A(1,3,4) 126.3835 estimate D2E/DX2 ! ! A5 A(1,3,5) 107.2152 estimate D2E/DX2 ! ! A6 A(4,3,5) 126.3972 estimate D2E/DX2 ! ! A7 A(3,5,7) 124.2679 estimate D2E/DX2 ! ! A8 A(3,5,9) 111.4582 estimate D2E/DX2 ! ! A9 A(7,5,9) 124.2738 estimate D2E/DX2 ! ! A10 A(1,6,8) 124.2679 estimate D2E/DX2 ! ! A11 A(1,6,9) 111.4582 estimate D2E/DX2 ! ! A12 A(8,6,9) 124.2738 estimate D2E/DX2 ! ! A13 A(5,9,6) 101.1473 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.2941 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.2941 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,8) -7.2674 estimate D2E/DX2 ! ! D6 D(2,1,6,9) 172.8804 estimate D2E/DX2 ! ! D7 D(3,1,6,8) 172.0267 estimate D2E/DX2 ! ! D8 D(3,1,6,9) -7.8256 estimate D2E/DX2 ! ! D9 D(1,3,5,7) -172.0267 estimate D2E/DX2 ! ! D10 D(1,3,5,9) 7.8256 estimate D2E/DX2 ! ! D11 D(4,3,5,7) 7.2674 estimate D2E/DX2 ! ! D12 D(4,3,5,9) -172.8804 estimate D2E/DX2 ! ! D13 D(3,5,9,6) -11.8171 estimate D2E/DX2 ! ! D14 D(7,5,9,6) 168.0351 estimate D2E/DX2 ! ! D15 D(1,6,9,5) 11.8171 estimate D2E/DX2 ! ! D16 D(8,6,9,5) -168.0351 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 -1.948888 -3.474077 -0.011845 2 1 0 -1.578317 -4.477196 -0.048324 3 6 0 -1.217196 -2.362800 0.019092 4 1 0 -0.148729 -2.305968 0.012120 5 6 0 -2.190795 -1.179276 0.048534 6 6 0 -3.421301 -3.048141 -0.003493 7 8 0 -1.845101 0.025547 -0.063126 8 8 0 -4.387892 -3.836389 -0.170639 9 8 0 -3.559527 -1.623033 0.217681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.330890 2.146072 0.000000 4 H 2.146072 2.600309 1.070000 0.000000 5 C 2.308307 3.355710 1.532805 2.332551 0.000000 6 C 1.532805 2.332551 2.308307 3.355710 2.238193 7 O 3.501539 4.510664 2.470876 2.884320 1.258400 8 O 2.470876 2.884320 3.501539 4.510664 3.454783 9 O 2.464388 3.484566 2.464388 3.484566 1.448778 6 7 8 9 6 C 0.000000 7 O 3.454783 0.000000 8 O 1.258400 4.625137 0.000000 9 O 1.448778 2.394979 2.394979 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 0.447826 1.202450 0.665445 2 1 0 0.769141 2.001700 1.300154 3 6 0 0.447826 1.202450 -0.665445 4 1 0 0.769141 2.001700 -1.300154 5 6 0 -0.081530 -0.162641 -1.119097 6 6 0 -0.081530 -0.162641 1.119097 7 8 0 -0.081530 -0.561634 -2.312569 8 8 0 -0.081530 -0.561634 2.312569 9 8 0 -0.578670 -0.936871 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3897424 2.3360299 1.7242743 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 266.5679397087 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= 3.20D-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) = -375.067407242 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0052 ********************************************************************** 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 -- -20.57781 -20.51195 -20.51141 -11.39764 -11.39682 Alpha occ. eigenvalues -- -11.27339 -11.27337 -1.49834 -1.42293 -1.38627 Alpha occ. eigenvalues -- -1.16793 -0.94108 -0.84409 -0.83528 -0.72599 Alpha occ. eigenvalues -- -0.68486 -0.67850 -0.65312 -0.62503 -0.62171 Alpha occ. eigenvalues -- -0.55335 -0.50586 -0.49311 -0.47230 -0.43825 Alpha virt. eigenvalues -- 0.01806 0.15888 0.21886 0.23772 0.27624 Alpha virt. eigenvalues -- 0.29121 0.34974 0.37223 0.49581 0.50961 Alpha virt. eigenvalues -- 0.59194 0.65228 0.85469 0.86970 0.95255 Alpha virt. eigenvalues -- 0.96608 0.97453 0.97670 0.99039 1.03553 Alpha virt. eigenvalues -- 1.04438 1.17312 1.22896 1.25851 1.28121 Alpha virt. eigenvalues -- 1.40629 1.57637 1.73045 1.76547 1.78268 Alpha virt. eigenvalues -- 1.89970 1.90155 1.91212 1.92756 1.94184 Alpha virt. eigenvalues -- 1.96315 2.05433 2.16111 2.41792 3.39827 Alpha virt. eigenvalues -- 3.60412 3.79409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.830706 0.385952 0.144713 -0.030647 -0.079842 0.181826 2 H 0.385952 0.341317 -0.030647 0.000116 0.002381 -0.014173 3 C 0.144713 -0.030647 5.830706 0.385952 0.181826 -0.079842 4 H -0.030647 0.000116 0.385952 0.341317 -0.014173 0.002381 5 C -0.079842 0.002381 0.181826 -0.014173 4.478333 -0.106679 6 C 0.181826 -0.014173 -0.079842 0.002381 -0.106679 4.478333 7 O 0.004485 -0.000003 -0.072972 -0.002598 0.512791 -0.001278 8 O -0.072972 -0.002598 0.004485 -0.000003 -0.001278 0.512791 9 O -0.071425 0.000361 -0.071425 0.000361 0.205176 0.205176 7 8 9 1 C 0.004485 -0.072972 -0.071425 2 H -0.000003 -0.002598 0.000361 3 C -0.072972 0.004485 -0.071425 4 H -0.002598 -0.000003 0.000361 5 C 0.512791 -0.001278 0.205176 6 C -0.001278 0.512791 0.205176 7 O 8.128372 -0.000001 -0.029174 8 O -0.000001 8.128372 -0.029174 9 O -0.029174 -0.029174 8.402801 Mulliken charges: 1 1 C -0.292797 2 H 0.317293 3 C -0.292797 4 H 0.317293 5 C 0.821465 6 C 0.821465 7 O -0.539623 8 O -0.539623 9 O -0.612677 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024496 3 C 0.024496 5 C 0.821465 6 C 0.821465 7 O -0.539623 8 O -0.539623 9 O -0.612677 Electronic spatial extent (au): = 642.3410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6419 Y= 4.8187 Z= 0.0000 Tot= 5.0907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4677 YY= -36.6163 ZZ= -51.6148 XY= 0.6378 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7653 YY= 5.6166 ZZ= -9.3819 XY= 0.6378 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8036 YYY= 5.4145 ZZZ= 0.0000 XYY= 6.3986 XXY= -1.5995 XXZ= 0.0000 XZZ= 1.7373 YZZ= 14.3722 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.1269 YYYY= -182.2294 ZZZZ= -602.9332 XXXY= -34.3573 XXXZ= 0.0000 YYYX= -22.3424 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.9403 XXZZ= -87.5993 YYZZ= -110.1815 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.9534 N-N= 2.665679397087D+02 E-N=-1.413414145231D+03 KE= 3.731242254552D+02 Symmetry A' KE= 2.231077891104D+02 Symmetry A" KE= 1.500164363448D+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 -0.002879206 0.039733452 0.002384736 2 1 -0.011606386 0.001063488 -0.000790744 3 6 -0.037679481 -0.013120463 0.000913334 4 1 -0.005546426 0.010267226 -0.000534520 5 6 0.039250010 0.111319146 -0.002013678 6 6 -0.086629092 -0.079863344 -0.007336014 7 8 -0.042488270 -0.106097840 0.012557441 8 8 0.080285141 0.080367793 0.017748464 9 8 0.067293710 -0.043669459 -0.022929019 ------------------------------------------------------------------- Cartesian Forces: Max 0.111319146 RMS 0.048964126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114366825 RMS 0.030603131 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00549 0.00564 0.00808 0.01357 0.01515 Eigenvalues --- 0.02070 0.15997 0.15999 0.22616 0.24612 Eigenvalues --- 0.25000 0.25000 0.28204 0.29069 0.36973 Eigenvalues --- 0.37230 0.37230 0.37312 0.56932 0.80209 Eigenvalues --- 0.80209 RFO step: Lambda=-5.89258647D-02 EMin= 5.49489368D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.868 Iteration 1 RMS(Cart)= 0.05203732 RMS(Int)= 0.00219223 Iteration 2 RMS(Cart)= 0.00244757 RMS(Int)= 0.00071906 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00071905 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071905 ClnCor: largest displacement from symmetrization is 8.84D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00499 0.00000 -0.01004 -0.01004 2.01197 R2 2.51502 -0.01016 0.00000 -0.01293 -0.01334 2.50167 R3 2.89658 -0.02827 0.00000 -0.06964 -0.06977 2.82681 R4 2.02201 -0.00499 0.00000 -0.01004 -0.01004 2.01197 R5 2.89658 -0.02827 0.00000 -0.06964 -0.06977 2.82681 R6 2.37803 -0.11437 0.00000 -0.11527 -0.11527 2.26276 R7 2.73779 -0.03660 0.00000 -0.07237 -0.07204 2.66576 R8 2.37803 -0.11437 0.00000 -0.11527 -0.11527 2.26276 R9 2.73779 -0.03660 0.00000 -0.07237 -0.07204 2.66576 A1 2.20581 0.00723 0.00000 0.03028 0.03074 2.23655 A2 2.20605 -0.01410 0.00000 -0.05423 -0.05377 2.15228 A3 1.87126 0.00689 0.00000 0.02407 0.02309 1.89435 A4 2.20581 0.00723 0.00000 0.03028 0.03074 2.23655 A5 1.87126 0.00689 0.00000 0.02407 0.02309 1.89435 A6 2.20605 -0.01410 0.00000 -0.05423 -0.05377 2.15228 A7 2.16888 0.02690 0.00000 0.07536 0.07529 2.24417 A8 1.94531 -0.02589 0.00000 -0.07237 -0.07263 1.87268 A9 2.16899 -0.00102 0.00000 -0.00306 -0.00305 2.16593 A10 2.16888 0.02690 0.00000 0.07536 0.07529 2.24417 A11 1.94531 -0.02589 0.00000 -0.07237 -0.07263 1.87268 A12 2.16899 -0.00102 0.00000 -0.00306 -0.00305 2.16593 A13 1.76535 0.03898 0.00000 0.10976 0.11063 1.87598 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12927 0.00176 0.00000 0.00954 0.00900 3.13827 D3 -3.12927 -0.00176 0.00000 -0.00954 -0.00900 -3.13827 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.12684 0.00030 0.00000 0.00256 0.00226 -0.12458 D6 3.01733 0.00280 0.00000 0.02975 0.02948 3.04681 D7 3.00243 0.00225 0.00000 0.01287 0.01145 3.01389 D8 -0.13658 0.00476 0.00000 0.04006 0.03867 -0.09791 D9 -3.00243 -0.00225 0.00000 -0.01287 -0.01145 -3.01389 D10 0.13658 -0.00476 0.00000 -0.04006 -0.03867 0.09791 D11 0.12684 -0.00030 0.00000 -0.00256 -0.00226 0.12458 D12 -3.01733 -0.00280 0.00000 -0.02975 -0.02948 -3.04681 D13 -0.20625 0.00273 0.00000 0.04858 0.04889 -0.15736 D14 2.93277 0.00028 0.00000 0.02152 0.02334 2.95610 D15 0.20625 -0.00273 0.00000 -0.04858 -0.04889 0.15736 D16 -2.93277 -0.00028 0.00000 -0.02152 -0.02334 -2.95610 Item Value Threshold Converged? Maximum Force 0.114367 0.000450 NO RMS Force 0.030603 0.000300 NO Maximum Displacement 0.164844 0.001800 NO RMS Displacement 0.052400 0.001200 NO Predicted change in Energy=-3.190922D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.963384 -3.460213 -0.015104 2 1 0 -1.625496 -4.469383 -0.046174 3 6 0 -1.235575 -2.354832 0.015669 4 1 0 -0.174616 -2.265818 0.015171 5 6 0 -2.158794 -1.178296 0.048751 6 6 0 -3.409549 -3.077917 -0.004133 7 8 0 -1.889181 -0.014873 -0.038024 8 8 0 -4.368856 -3.780951 -0.142868 9 8 0 -3.472295 -1.679049 0.166713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064686 0.000000 3 C 1.323828 2.151090 0.000000 4 H 2.151090 2.639037 1.064686 0.000000 5 C 2.291158 3.335366 1.495882 2.262917 0.000000 6 C 1.495882 2.262917 2.291158 3.335366 2.275026 7 O 3.446215 4.462315 2.430121 2.830073 1.197403 8 O 2.430121 2.830073 3.446215 4.462315 3.419781 9 O 2.341456 3.352902 2.341456 3.352902 1.410657 6 7 8 9 6 C 0.000000 7 O 3.419781 0.000000 8 O 1.197403 4.510335 0.000000 9 O 1.410657 2.306003 2.306003 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 0.330726 1.207201 0.661914 2 1 0 0.565712 2.010878 1.319518 3 6 0 0.330726 1.207201 -0.661914 4 1 0 0.565712 2.010878 -1.319518 5 6 0 -0.062768 -0.155381 -1.137513 6 6 0 -0.062768 -0.155381 1.137513 7 8 0 -0.062768 -0.585058 -2.255167 8 8 0 -0.062768 -0.585058 2.255167 9 8 0 -0.417828 -0.910333 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8276216 2.4241793 1.7979248 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 273.6227914382 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= 2.73D-03 NBF= 36 31 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 36 31 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-2 maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998981 0.000000 0.000000 -0.045132 Ang= -5.17 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) = -375.100082852 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0031 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 0.007025419 0.014647250 0.001832397 2 1 -0.002749599 -0.000746555 -0.001115359 3 6 -0.010716178 -0.012298308 0.001082259 4 1 -0.000373514 0.002862192 -0.001014895 5 6 0.003061095 0.022582088 -0.000563225 6 6 -0.019507889 -0.011695202 -0.001517471 7 8 -0.010009508 -0.020091574 0.005155654 8 8 0.014355892 0.016914075 0.006185856 9 8 0.018914282 -0.012173965 -0.010045216 ------------------------------------------------------------------- Cartesian Forces: Max 0.022582088 RMS 0.010988645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022148830 RMS 0.006983285 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= -3.27D-02 DEPred=-3.19D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 5.0454D-01 9.5333D-01 Trust test= 1.02D+00 RLast= 3.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00531 0.00550 0.00812 0.01425 0.01566 Eigenvalues --- 0.02146 0.16000 0.16116 0.22645 0.24357 Eigenvalues --- 0.24986 0.25259 0.28277 0.30391 0.35707 Eigenvalues --- 0.37230 0.37291 0.37502 0.56363 0.79723 Eigenvalues --- 0.80209 RFO step: Lambda=-3.21610759D-03 EMin= 5.30525153D-03 Quartic linear search produced a step of 0.25071. Iteration 1 RMS(Cart)= 0.07012412 RMS(Int)= 0.00797351 Iteration 2 RMS(Cart)= 0.00813177 RMS(Int)= 0.00192453 Iteration 3 RMS(Cart)= 0.00007784 RMS(Int)= 0.00192218 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00192218 ClnCor: largest displacement from symmetrization is 6.41D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01197 -0.00013 -0.00252 0.00305 0.00053 2.01249 R2 2.50167 -0.00811 -0.00335 -0.01264 -0.01651 2.48516 R3 2.82681 -0.00200 -0.01749 0.01782 0.00016 2.82697 R4 2.01197 -0.00013 -0.00252 0.00305 0.00053 2.01249 R5 2.82681 -0.00200 -0.01749 0.01782 0.00016 2.82697 R6 2.26276 -0.02215 -0.02890 -0.00050 -0.02939 2.23337 R7 2.66576 -0.01311 -0.01806 -0.01776 -0.03540 2.63036 R8 2.26276 -0.02215 -0.02890 -0.00050 -0.02939 2.23337 R9 2.66576 -0.01311 -0.01806 -0.01776 -0.03540 2.63036 A1 2.23655 0.00241 0.00771 0.00278 0.01033 2.24688 A2 2.15228 -0.00334 -0.01348 -0.00079 -0.01442 2.13786 A3 1.89435 0.00094 0.00579 -0.00198 0.00409 1.89844 A4 2.23655 0.00241 0.00771 0.00278 0.01033 2.24688 A5 1.89435 0.00094 0.00579 -0.00198 0.00409 1.89844 A6 2.15228 -0.00334 -0.01348 -0.00079 -0.01442 2.13786 A7 2.24417 0.00920 0.01888 0.01645 0.03032 2.27449 A8 1.87268 -0.00604 -0.01821 0.00156 -0.01959 1.85309 A9 2.16593 -0.00315 -0.00077 -0.01334 -0.01867 2.14726 A10 2.24417 0.00920 0.01888 0.01645 0.03032 2.27449 A11 1.87268 -0.00604 -0.01821 0.00156 -0.01959 1.85309 A12 2.16593 -0.00315 -0.00077 -0.01334 -0.01867 2.14726 A13 1.87598 0.01066 0.02773 0.01059 0.04081 1.91679 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13827 0.00071 0.00226 0.00116 0.00384 -3.14107 D3 -3.13827 -0.00071 -0.00226 -0.00116 -0.00384 3.14107 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.12458 0.00133 0.00057 0.20506 0.20644 0.08186 D6 3.04681 0.00126 0.00739 0.03148 0.03852 3.08533 D7 3.01389 0.00201 0.00287 0.20617 0.21005 -3.05925 D8 -0.09791 0.00194 0.00970 0.03259 0.04213 -0.05578 D9 -3.01389 -0.00201 -0.00287 -0.20617 -0.21005 3.05925 D10 0.09791 -0.00194 -0.00970 -0.03259 -0.04213 0.05578 D11 0.12458 -0.00133 -0.00057 -0.20506 -0.20644 -0.08186 D12 -3.04681 -0.00126 -0.00739 -0.03148 -0.03852 -3.08533 D13 -0.15736 0.00203 0.01226 0.05139 0.06540 -0.09196 D14 2.95610 0.00236 0.00585 0.21587 0.21907 -3.10801 D15 0.15736 -0.00203 -0.01226 -0.05139 -0.06540 0.09196 D16 -2.95610 -0.00236 -0.00585 -0.21587 -0.21907 3.10801 Item Value Threshold Converged? Maximum Force 0.022149 0.000450 NO RMS Force 0.006983 0.000300 NO Maximum Displacement 0.253236 0.001800 NO RMS Displacement 0.074640 0.001200 NO Predicted change in Energy=-4.454039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.958708 -3.457625 -0.030754 2 1 0 -1.631445 -4.471047 -0.035927 3 6 0 -1.235702 -2.359539 -0.000185 4 1 0 -0.175703 -2.260098 0.025624 5 6 0 -2.153709 -1.178377 -0.005848 6 6 0 -3.406069 -3.080433 -0.058800 7 8 0 -1.915872 -0.024563 0.088553 8 8 0 -4.373751 -3.757537 -0.015369 9 8 0 -3.446787 -1.692114 0.032706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064966 0.000000 3 C 1.315091 2.148571 0.000000 4 H 2.148571 2.647880 1.064966 0.000000 5 C 2.287710 3.333968 1.495966 2.254688 0.000000 6 C 1.495966 2.254688 2.287710 3.333968 2.277943 7 O 3.435402 4.457310 2.433643 2.833684 1.181848 8 O 2.433643 2.833684 3.435402 4.457310 3.403049 9 O 2.309856 3.320037 2.309856 3.320037 1.391927 6 7 8 9 6 C 0.000000 7 O 3.403049 0.000000 8 O 1.181848 4.470690 0.000000 9 O 1.391927 2.264409 2.264409 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 -0.175339 1.241422 0.657546 2 1 0 -0.315291 2.060253 1.323940 3 6 0 -0.175339 1.241422 -0.657546 4 1 0 -0.315291 2.060253 -1.323940 5 6 0 0.062556 -0.154840 -1.138972 6 6 0 0.062556 -0.154840 1.138972 7 8 0 0.062556 -0.596123 -2.235345 8 8 0 0.062556 -0.596123 2.235345 9 8 0 0.122884 -0.952690 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9013728 2.4659232 1.8174976 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 275.8020164290 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: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-2 maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978459 0.000000 0.000000 -0.206443 Ang= -23.83 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) = -375.101355710 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0025 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 0.001529108 -0.000296984 -0.006902996 2 1 -0.000815451 -0.000173159 0.000431289 3 6 0.001053852 -0.001018793 -0.006923091 4 1 -0.000174548 0.000800230 0.000458388 5 6 -0.002799948 -0.005960033 0.020471535 6 6 0.003841390 0.004126690 0.020752340 7 8 0.002755641 0.009728646 -0.006992272 8 8 -0.007663451 -0.006095647 -0.007432805 9 8 0.002273407 -0.001110950 -0.013862388 ------------------------------------------------------------------- Cartesian Forces: Max 0.020752340 RMS 0.007521920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009493912 RMS 0.003608924 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.27D-03 DEPred=-4.45D-03 R= 2.86D-01 Trust test= 2.86D-01 RLast= 5.43D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00497 0.00588 0.01442 0.01496 0.02173 Eigenvalues --- 0.02525 0.15883 0.16000 0.21373 0.22674 Eigenvalues --- 0.24711 0.25220 0.28310 0.30384 0.34259 Eigenvalues --- 0.37230 0.37290 0.37588 0.55886 0.80209 Eigenvalues --- 0.81919 RFO step: Lambda=-8.30312286D-03 EMin= 4.97219854D-03 Quartic linear search produced a step of -0.38342. Iteration 1 RMS(Cart)= 0.05028718 RMS(Int)= 0.02082345 Iteration 2 RMS(Cart)= 0.01297735 RMS(Int)= 0.00726749 Iteration 3 RMS(Cart)= 0.00030410 RMS(Int)= 0.00725719 Iteration 4 RMS(Cart)= 0.00000237 RMS(Int)= 0.00725719 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00725719 ClnCor: largest displacement from symmetrization is 7.74D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01249 -0.00009 -0.00020 0.00125 0.00105 2.01354 R2 2.48516 0.00173 0.00633 -0.02327 -0.01652 2.46864 R3 2.82697 0.00124 -0.00006 0.00606 0.00614 2.83310 R4 2.01249 -0.00009 -0.00020 0.00125 0.00105 2.01354 R5 2.82697 0.00124 -0.00006 0.00606 0.00614 2.83310 R6 2.23337 0.00949 0.01127 -0.03186 -0.02059 2.21278 R7 2.63036 0.00048 0.01357 -0.05094 -0.03771 2.59265 R8 2.23337 0.00949 0.01127 -0.03186 -0.02059 2.21278 R9 2.63036 0.00048 0.01357 -0.05094 -0.03771 2.59265 A1 2.24688 0.00061 -0.00396 0.01805 0.01578 2.26266 A2 2.13786 -0.00104 0.00553 -0.02342 -0.01621 2.12165 A3 1.89844 0.00043 -0.00157 0.00537 0.00043 1.89888 A4 2.24688 0.00061 -0.00396 0.01805 0.01578 2.26266 A5 1.89844 0.00043 -0.00157 0.00537 0.00043 1.89888 A6 2.13786 -0.00104 0.00553 -0.02342 -0.01621 2.12165 A7 2.27449 0.00088 -0.01163 0.06038 0.03501 2.30950 A8 1.85309 -0.00142 0.00751 -0.01780 -0.02918 1.82391 A9 2.14726 0.00170 0.00716 -0.00972 -0.01344 2.13382 A10 2.27449 0.00088 -0.01163 0.06038 0.03501 2.30950 A11 1.85309 -0.00142 0.00751 -0.01780 -0.02918 1.82391 A12 2.14726 0.00170 0.00716 -0.00972 -0.01344 2.13382 A13 1.91679 0.00268 -0.01565 0.06135 0.03497 1.95176 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14107 -0.00030 -0.00147 0.00567 -0.00012 -3.14119 D3 3.14107 0.00030 0.00147 -0.00567 0.00012 3.14119 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.08186 -0.00539 -0.07916 -0.06584 -0.14724 -0.06538 D6 3.08533 0.00430 -0.01477 0.20221 0.18490 -3.01296 D7 -3.05925 -0.00567 -0.08054 -0.06061 -0.14736 3.07658 D8 -0.05578 0.00402 -0.01615 0.20744 0.18478 0.12900 D9 3.05925 0.00567 0.08054 0.06061 0.14736 -3.07658 D10 0.05578 -0.00402 0.01615 -0.20744 -0.18478 -0.12900 D11 -0.08186 0.00539 0.07916 0.06584 0.14724 0.06538 D12 -3.08533 -0.00430 0.01477 -0.20221 -0.18490 3.01296 D13 -0.09196 0.00648 -0.02507 0.33873 0.31100 0.21904 D14 -3.10801 -0.00227 -0.08400 0.08810 0.01608 -3.09192 D15 0.09196 -0.00648 0.02507 -0.33873 -0.31100 -0.21904 D16 3.10801 0.00227 0.08400 -0.08810 -0.01608 3.09192 Item Value Threshold Converged? Maximum Force 0.009494 0.000450 NO RMS Force 0.003609 0.000300 NO Maximum Displacement 0.214709 0.001800 NO RMS Displacement 0.059535 0.001200 NO Predicted change in Energy=-6.973342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.951170 -3.457721 -0.017485 2 1 0 -1.639750 -4.475475 -0.067780 3 6 0 -1.232972 -2.366936 0.012882 4 1 0 -0.174108 -2.249489 -0.005811 5 6 0 -2.152462 -1.184958 0.084346 6 6 0 -3.401838 -3.082485 0.031521 7 8 0 -1.955232 -0.030792 0.072949 8 8 0 -4.383200 -3.718338 -0.029709 9 8 0 -3.407013 -1.715139 -0.080913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065521 0.000000 3 C 1.306347 2.148932 0.000000 4 H 2.148932 2.665888 1.065521 0.000000 5 C 2.283931 3.333695 1.499214 2.248386 0.000000 6 C 1.499214 2.248386 2.283931 3.333695 2.272519 7 O 3.428124 4.458087 2.445984 2.846265 1.170952 8 O 2.445984 2.846265 3.428124 4.458087 3.377457 9 O 2.271584 3.277628 2.271584 3.277628 1.371970 6 7 8 9 6 C 0.000000 7 O 3.377457 0.000000 8 O 1.170952 4.416283 0.000000 9 O 1.371970 2.228983 2.228983 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 -0.045323 1.258751 0.653173 2 1 0 -0.045654 2.079268 1.332944 3 6 0 -0.045323 1.258751 -0.653173 4 1 0 -0.045654 2.079268 -1.332944 5 6 0 -0.045323 -0.160498 -1.136259 6 6 0 -0.045323 -0.160498 1.136259 7 8 0 0.010920 -0.628508 -2.208142 8 8 0 0.010920 -0.628508 2.208142 9 8 0 0.125541 -0.910180 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8822067 2.5145396 1.8443081 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 277.8232318741 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= 2.47D-03 NBF= 36 31 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 36 31 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-2 maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998941 0.000000 0.000000 0.046010 Ang= 5.27 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) = -375.096046974 A.U. after 14 cycles NFock= 14 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 -0.005554996 -0.017733920 0.009929661 2 1 0.001661438 0.000761657 -0.000183163 3 6 0.013831002 0.011709118 0.010749327 4 1 -0.000037521 -0.001818685 -0.000254997 5 6 -0.000873822 -0.026241660 -0.030837850 6 6 0.024535434 0.012349375 -0.029763513 7 8 0.012607563 0.032262456 0.010217856 8 8 -0.024895572 -0.024696505 0.008632173 9 8 -0.021273527 0.013408165 0.021510506 ------------------------------------------------------------------- Cartesian Forces: Max 0.032262456 RMS 0.017082429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033824061 RMS 0.010417693 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 5.31D-03 DEPred=-6.97D-03 R=-7.61D-01 Trust test=-7.61D-01 RLast= 6.54D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00622 0.00829 0.01471 0.01631 0.02205 Eigenvalues --- 0.06787 0.15978 0.16000 0.22036 0.22604 Eigenvalues --- 0.24433 0.24889 0.28259 0.30375 0.35522 Eigenvalues --- 0.37230 0.37291 0.37514 0.56194 0.80209 Eigenvalues --- 0.81892 RFO step: Lambda=-1.52786939D-03 EMin= 6.22472747D-03 Quartic linear search produced a step of -0.66852. Iteration 1 RMS(Cart)= 0.04670257 RMS(Int)= 0.00666585 Iteration 2 RMS(Cart)= 0.00456175 RMS(Int)= 0.00234342 Iteration 3 RMS(Cart)= 0.00004223 RMS(Int)= 0.00234305 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00234305 ClnCor: largest displacement from symmetrization is 1.21D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01354 -0.00023 -0.00070 -0.00081 -0.00151 2.01203 R2 2.46864 0.01324 0.01105 0.01109 0.02219 2.49083 R3 2.83310 0.00443 -0.00410 0.00368 -0.00041 2.83270 R4 2.01354 -0.00023 -0.00070 -0.00081 -0.00151 2.01203 R5 2.83310 0.00443 -0.00410 0.00368 -0.00041 2.83270 R6 2.21278 0.03382 0.01377 0.02304 0.03681 2.24958 R7 2.59265 0.01730 0.02521 0.01936 0.04453 2.63717 R8 2.21278 0.03382 0.01377 0.02304 0.03681 2.24958 R9 2.59265 0.01730 0.02521 0.01936 0.04453 2.63717 A1 2.26266 -0.00203 -0.01055 -0.00101 -0.01147 2.25119 A2 2.12165 0.00162 0.01084 -0.00172 0.00920 2.13085 A3 1.89888 0.00041 -0.00029 0.00273 0.00227 1.90114 A4 2.26266 -0.00203 -0.01055 -0.00101 -0.01147 2.25119 A5 1.89888 0.00041 -0.00029 0.00273 0.00227 1.90114 A6 2.12165 0.00162 0.01084 -0.00172 0.00920 2.13085 A7 2.30950 -0.00801 -0.02340 -0.01630 -0.03371 2.27579 A8 1.82391 0.00452 0.01951 -0.00035 0.02475 1.84865 A9 2.13382 0.00580 0.00899 0.00989 0.02487 2.15869 A10 2.30950 -0.00801 -0.02340 -0.01630 -0.03371 2.27579 A11 1.82391 0.00452 0.01951 -0.00035 0.02475 1.84865 A12 2.13382 0.00580 0.00899 0.00989 0.02487 2.15869 A13 1.95176 -0.00713 -0.02338 -0.00272 -0.02658 1.92518 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14119 0.00098 0.00008 -0.00145 -0.00102 3.14098 D3 3.14119 -0.00098 -0.00008 0.00145 0.00102 -3.14098 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.06538 0.00819 0.09843 -0.04215 0.05639 -0.00899 D6 -3.01296 -0.00680 -0.12361 -0.00324 -0.12658 -3.13954 D7 3.07658 0.00907 0.09851 -0.04346 0.05546 3.13204 D8 0.12900 -0.00592 -0.12353 -0.00455 -0.12750 0.00149 D9 -3.07658 -0.00907 -0.09851 0.04346 -0.05546 -3.13204 D10 -0.12900 0.00592 0.12353 0.00455 0.12750 -0.00149 D11 0.06538 -0.00819 -0.09843 0.04215 -0.05639 0.00899 D12 3.01296 0.00680 0.12361 0.00324 0.12658 3.13954 D13 0.21904 -0.01136 -0.20791 -0.00846 -0.21657 0.00247 D14 -3.09192 -0.00019 -0.01075 -0.04593 -0.05731 3.13395 D15 -0.21904 0.01136 0.20791 0.00846 0.21657 -0.00247 D16 3.09192 0.00019 0.01075 0.04593 0.05731 -3.13395 Item Value Threshold Converged? Maximum Force 0.033824 0.000450 NO RMS Force 0.010418 0.000300 NO Maximum Displacement 0.187169 0.001800 NO RMS Displacement 0.047296 0.001200 NO Predicted change in Energy=-2.600687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.958379 -3.459854 -0.022952 2 1 0 -1.635296 -4.474029 -0.049403 3 6 0 -1.233724 -2.359264 0.007687 4 1 0 -0.174144 -2.254862 0.012376 5 6 0 -2.150828 -1.173907 0.036762 6 6 0 -3.410122 -3.086496 -0.016483 7 8 0 -1.905655 -0.009218 0.059314 8 8 0 -4.383052 -3.771834 -0.045433 9 8 0 -3.446544 -1.691868 0.018133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064721 0.000000 3 C 1.318091 2.153311 0.000000 4 H 2.153311 2.657721 1.064721 0.000000 5 C 2.294811 3.341257 1.498998 2.253073 0.000000 6 C 1.498998 2.253073 2.294811 3.341257 2.290557 7 O 3.452020 4.474310 2.444765 2.836063 1.190428 8 O 2.444765 2.836063 3.452020 4.474310 3.426194 9 O 2.311298 3.320481 2.311298 3.320481 1.395532 6 7 8 9 6 C 0.000000 7 O 3.426194 0.000000 8 O 1.190428 4.506190 0.000000 9 O 1.395532 2.281961 2.281961 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 0.021833 1.254621 0.659045 2 1 0 0.038794 2.082081 1.328861 3 6 0 0.021833 1.254621 -0.659045 4 1 0 0.038794 2.082081 -1.328861 5 6 0 -0.006355 -0.163046 -1.145278 6 6 0 -0.006355 -0.163046 1.145278 7 8 0 -0.006355 -0.598778 -2.253095 8 8 0 -0.006355 -0.598778 2.253095 9 8 0 -0.020206 -0.960326 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9018139 2.4313567 1.7979844 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 274.6272961381 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= 2.64D-03 NBF= 36 31 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 36 31 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-2 maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996997 0.000000 0.000000 0.077441 Ang= 8.88 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999509 0.000000 0.000000 0.031335 Ang= 3.59 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RHF) = -375.103351351 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0028 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 0.000681273 0.002623321 0.000567235 2 1 0.000031895 -0.000124801 -0.000044668 3 6 -0.002153567 -0.001682173 0.000447374 4 1 0.000128337 0.000021673 -0.000040591 5 6 -0.000502159 0.004207720 -0.001465608 6 6 -0.004024305 -0.001141640 -0.001614529 7 8 -0.002976816 -0.009052127 0.000469236 8 8 0.007121581 0.006285102 0.000896209 9 8 0.001693760 -0.001137075 0.000785341 ------------------------------------------------------------------- Cartesian Forces: Max 0.009052127 RMS 0.002996334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009460602 RMS 0.002589507 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 DE= -2.00D-03 DEPred=-2.60D-03 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 4.2426D-01 7.8941D-01 Trust test= 7.67D-01 RLast= 2.63D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00540 0.00969 0.01430 0.01621 0.02176 Eigenvalues --- 0.06774 0.15763 0.16000 0.22686 0.23288 Eigenvalues --- 0.24998 0.25809 0.28329 0.30544 0.37230 Eigenvalues --- 0.37272 0.37432 0.37627 0.57757 0.80209 Eigenvalues --- 0.99562 RFO step: Lambda=-2.22571008D-04 EMin= 5.39614625D-03 Quartic linear search produced a step of -0.14489. Iteration 1 RMS(Cart)= 0.00602700 RMS(Int)= 0.00018421 Iteration 2 RMS(Cart)= 0.00001620 RMS(Int)= 0.00018344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018344 ClnCor: largest displacement from symmetrization is 9.90D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01203 0.00013 0.00007 0.00030 0.00037 2.01240 R2 2.49083 -0.00373 -0.00082 -0.00414 -0.00496 2.48587 R3 2.83270 -0.00114 -0.00083 -0.00057 -0.00140 2.83130 R4 2.01203 0.00013 0.00007 0.00030 0.00037 2.01240 R5 2.83270 -0.00114 -0.00083 -0.00057 -0.00140 2.83130 R6 2.24958 -0.00946 -0.00235 -0.00618 -0.00853 2.24105 R7 2.63717 -0.00447 -0.00099 -0.00858 -0.00957 2.62760 R8 2.24958 -0.00946 -0.00235 -0.00618 -0.00853 2.24105 R9 2.63717 -0.00447 -0.00099 -0.00858 -0.00957 2.62760 A1 2.25119 0.00047 -0.00062 0.00204 0.00143 2.25262 A2 2.13085 0.00045 0.00102 0.00029 0.00131 2.13216 A3 1.90114 -0.00092 -0.00039 -0.00233 -0.00274 1.89841 A4 2.25119 0.00047 -0.00062 0.00204 0.00143 2.25262 A5 1.90114 -0.00092 -0.00039 -0.00233 -0.00274 1.89841 A6 2.13085 0.00045 0.00102 0.00029 0.00131 2.13216 A7 2.27579 0.00039 -0.00019 0.00172 0.00201 2.27780 A8 1.84865 0.00160 0.00064 0.00328 0.00434 1.85299 A9 2.15869 -0.00198 -0.00165 -0.00512 -0.00630 2.15239 A10 2.27579 0.00039 -0.00019 0.00172 0.00201 2.27780 A11 1.84865 0.00160 0.00064 0.00328 0.00434 1.85299 A12 2.15869 -0.00198 -0.00165 -0.00512 -0.00630 2.15239 A13 1.92518 -0.00136 -0.00122 -0.00193 -0.00321 1.92197 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14098 0.00005 0.00016 0.00070 0.00087 -3.14134 D3 -3.14098 -0.00005 -0.00016 -0.00070 -0.00087 3.14134 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00899 0.00042 0.01316 -0.00790 0.00525 -0.00374 D6 -3.13954 -0.00029 -0.00845 0.00493 -0.00350 3.14014 D7 3.13204 0.00046 0.01332 -0.00725 0.00605 3.13808 D8 0.00149 -0.00025 -0.00830 0.00558 -0.00271 -0.00122 D9 -3.13204 -0.00046 -0.01332 0.00725 -0.00605 -3.13808 D10 -0.00149 0.00025 0.00830 -0.00558 0.00271 0.00122 D11 0.00899 -0.00042 -0.01316 0.00790 -0.00525 0.00374 D12 3.13954 0.00029 0.00845 -0.00493 0.00350 -3.14014 D13 0.00247 -0.00041 -0.01368 0.00923 -0.00448 -0.00201 D14 3.13395 0.00026 0.00597 -0.00246 0.00354 3.13749 D15 -0.00247 0.00041 0.01368 -0.00923 0.00448 0.00201 D16 -3.13395 -0.00026 -0.00597 0.00246 -0.00354 -3.13749 Item Value Threshold Converged? Maximum Force 0.009461 0.000450 NO RMS Force 0.002590 0.000300 NO Maximum Displacement 0.021409 0.001800 NO RMS Displacement 0.006031 0.001200 NO Predicted change in Energy=-1.695192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.956653 -3.459399 -0.023722 2 1 0 -1.634965 -4.474264 -0.048434 3 6 0 -1.233440 -2.360998 0.006856 4 1 0 -0.173822 -2.255111 0.013345 5 6 0 -2.153329 -1.178693 0.034052 6 6 0 -3.406648 -3.082207 -0.018940 7 8 0 -1.914577 -0.017384 0.061446 8 8 0 -4.379137 -3.760505 -0.042759 9 8 0 -3.445175 -1.692771 0.018157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064916 0.000000 3 C 1.315468 2.151783 0.000000 4 H 2.151783 2.657705 1.064916 0.000000 5 C 2.289899 3.337108 1.498259 2.253342 0.000000 6 C 1.498259 2.253342 2.289899 3.337108 2.279689 7 O 3.443326 4.466994 2.441200 2.835483 1.185914 8 O 2.441200 2.835483 3.443326 4.466994 3.409674 9 O 2.310504 3.319337 2.310504 3.319337 1.390466 6 7 8 9 6 C 0.000000 7 O 3.409674 0.000000 8 O 1.185914 4.482842 0.000000 9 O 1.390466 2.269697 2.269697 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 0.008305 1.256235 0.657734 2 1 0 0.014052 2.083043 1.328853 3 6 0 0.008305 1.256235 -0.657734 4 1 0 0.014052 2.083043 -1.328853 5 6 0 -0.001913 -0.162302 -1.139844 6 6 0 -0.001913 -0.162302 1.139844 7 8 0 -0.001913 -0.601529 -2.241421 8 8 0 -0.001913 -0.601529 2.241421 9 8 0 -0.009275 -0.958602 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8893448 2.4552014 1.8101215 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 275.3930639686 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: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-2 maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.000000 -0.005390 Ang= -0.62 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) = -375.103508129 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 -0.000436063 -0.000202873 0.000115055 2 1 -0.000126722 0.000017070 -0.000039920 3 6 0.000010861 0.000475904 0.000133952 4 1 -0.000064769 0.000111162 -0.000037301 5 6 -0.000287410 0.000483959 -0.000246852 6 6 -0.000551688 0.000082579 -0.000258026 7 8 0.000489879 0.000327818 0.000172018 8 8 -0.000111627 -0.000585738 0.000146586 9 8 0.001077540 -0.000709881 0.000014489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077540 RMS 0.000370175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000871696 RMS 0.000324540 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 6 DE= -1.57D-04 DEPred=-1.70D-04 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 7.1352D-01 8.2152D-02 Trust test= 9.25D-01 RLast= 2.74D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00538 0.00996 0.01425 0.01626 0.02176 Eigenvalues --- 0.06868 0.15563 0.16000 0.22625 0.22688 Eigenvalues --- 0.25000 0.26901 0.28321 0.30842 0.37115 Eigenvalues --- 0.37230 0.37619 0.37698 0.59136 0.80209 Eigenvalues --- 1.01014 RFO step: Lambda=-1.04141778D-05 EMin= 5.37597235D-03 Quartic linear search produced a step of -0.07636. Iteration 1 RMS(Cart)= 0.00187439 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 ClnCor: largest displacement from symmetrization is 6.08D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01240 -0.00005 -0.00003 -0.00006 -0.00009 2.01231 R2 2.48587 0.00066 0.00038 0.00033 0.00071 2.48659 R3 2.83130 -0.00028 0.00011 -0.00094 -0.00084 2.83046 R4 2.01240 -0.00005 -0.00003 -0.00006 -0.00009 2.01231 R5 2.83130 -0.00028 0.00011 -0.00094 -0.00084 2.83046 R6 2.24105 0.00042 0.00065 -0.00053 0.00012 2.24117 R7 2.62760 0.00011 0.00073 -0.00109 -0.00036 2.62724 R8 2.24105 0.00042 0.00065 -0.00053 0.00012 2.24117 R9 2.62760 0.00011 0.00073 -0.00109 -0.00036 2.62724 A1 2.25262 0.00002 -0.00011 0.00043 0.00032 2.25294 A2 2.13216 -0.00021 -0.00010 -0.00083 -0.00093 2.13123 A3 1.89841 0.00019 0.00021 0.00040 0.00061 1.89902 A4 2.25262 0.00002 -0.00011 0.00043 0.00032 2.25294 A5 1.89841 0.00019 0.00021 0.00040 0.00061 1.89902 A6 2.13216 -0.00021 -0.00010 -0.00083 -0.00093 2.13123 A7 2.27780 -0.00015 -0.00015 -0.00039 -0.00054 2.27726 A8 1.85299 -0.00063 -0.00033 -0.00162 -0.00195 1.85105 A9 2.15239 0.00078 0.00048 0.00201 0.00249 2.15488 A10 2.27780 -0.00015 -0.00015 -0.00039 -0.00054 2.27726 A11 1.85299 -0.00063 -0.00033 -0.00162 -0.00195 1.85105 A12 2.15239 0.00078 0.00048 0.00201 0.00249 2.15488 A13 1.92197 0.00087 0.00024 0.00243 0.00268 1.92465 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14134 0.00001 -0.00007 -0.00030 -0.00037 3.14148 D3 3.14134 -0.00001 0.00007 0.00030 0.00037 -3.14148 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00374 0.00010 -0.00040 0.00465 0.00425 0.00051 D6 3.14014 -0.00002 0.00027 0.00134 0.00161 -3.14144 D7 3.13808 0.00011 -0.00046 0.00438 0.00392 -3.14119 D8 -0.00122 -0.00002 0.00021 0.00107 0.00127 0.00005 D9 -3.13808 -0.00011 0.00046 -0.00438 -0.00392 3.14119 D10 0.00122 0.00002 -0.00021 -0.00107 -0.00127 -0.00005 D11 0.00374 -0.00010 0.00040 -0.00465 -0.00425 -0.00051 D12 -3.14014 0.00002 -0.00027 -0.00134 -0.00161 3.14144 D13 -0.00201 -0.00003 0.00034 0.00176 0.00210 0.00009 D14 3.13749 0.00008 -0.00027 0.00477 0.00451 -3.14118 D15 0.00201 0.00003 -0.00034 -0.00176 -0.00210 -0.00009 D16 -3.13749 -0.00008 0.00027 -0.00477 -0.00451 3.14118 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.005653 0.001800 NO RMS Displacement 0.001873 0.001200 NO Predicted change in Energy=-6.268220D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.957424 -3.459114 -0.023831 2 1 0 -1.636074 -4.474040 -0.048412 3 6 0 -1.234004 -2.360399 0.006756 4 1 0 -0.174467 -2.254182 0.013387 5 6 0 -2.152897 -1.177864 0.033214 6 6 0 -3.407217 -3.082898 -0.019820 7 8 0 -1.912801 -0.016848 0.063907 8 8 0 -4.378990 -3.762443 -0.040367 9 8 0 -3.443873 -1.693545 0.015166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064868 0.000000 3 C 1.315845 2.152250 0.000000 4 H 2.152250 2.658549 1.064868 0.000000 5 C 2.290320 3.337446 1.497817 2.252341 0.000000 6 C 1.497817 2.252341 2.290320 3.337446 2.281510 7 O 3.443673 4.467186 2.440546 2.833729 1.185979 8 O 2.440546 2.833729 3.443673 4.467186 3.411884 9 O 2.308308 3.317127 2.308308 3.317127 1.390277 6 7 8 9 6 C 0.000000 7 O 3.411884 0.000000 8 O 1.185979 4.485805 0.000000 9 O 1.390277 2.271094 2.271094 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 -0.000951 1.255098 0.657922 2 1 0 -0.001551 2.081676 1.329274 3 6 0 -0.000951 1.255098 -0.657922 4 1 0 -0.001551 2.081676 -1.329274 5 6 0 0.000239 -0.162762 -1.140755 6 6 0 0.000239 -0.162762 1.140755 7 8 0 0.000239 -0.600731 -2.242902 8 8 0 0.000239 -0.600731 2.242902 9 8 0 0.000976 -0.957462 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9030310 2.4519822 1.8093090 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 275.3854018294 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: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-2 maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003751 Ang= -0.43 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) = -375.103513227 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 0.000104480 -0.000119189 -0.000027310 2 1 0.000011013 0.000005429 0.000008186 3 6 0.000151449 -0.000047855 -0.000025324 4 1 -0.000000838 -0.000012571 0.000007685 5 6 -0.000081110 -0.000301514 0.000040732 6 6 0.000243705 0.000191807 0.000054465 7 8 -0.000000043 0.000172923 -0.000019223 8 8 -0.000158289 -0.000067417 -0.000025914 9 8 -0.000270367 0.000178386 -0.000013296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301514 RMS 0.000124143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202033 RMS 0.000078197 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 DE= -5.10D-06 DEPred=-6.27D-06 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 7.1352D-01 3.7659D-02 Trust test= 8.13D-01 RLast= 1.26D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 0 1 0 Eigenvalues --- 0.00538 0.00987 0.01427 0.01618 0.02177 Eigenvalues --- 0.06887 0.15490 0.16000 0.22688 0.22919 Eigenvalues --- 0.25000 0.27598 0.28323 0.34182 0.37170 Eigenvalues --- 0.37230 0.37623 0.38934 0.59880 0.80209 Eigenvalues --- 1.00635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.56919338D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84206 0.15794 Iteration 1 RMS(Cart)= 0.00020305 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 7.21D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01231 0.00000 0.00001 -0.00003 -0.00002 2.01229 R2 2.48659 -0.00003 -0.00011 0.00014 0.00003 2.48661 R3 2.83046 0.00013 0.00013 0.00015 0.00028 2.83075 R4 2.01231 0.00000 0.00001 -0.00003 -0.00002 2.01229 R5 2.83046 0.00013 0.00013 0.00015 0.00028 2.83075 R6 2.24117 0.00017 -0.00002 0.00021 0.00019 2.24137 R7 2.62724 0.00002 0.00006 0.00007 0.00012 2.62737 R8 2.24117 0.00017 -0.00002 0.00021 0.00019 2.24137 R9 2.62724 0.00002 0.00006 0.00007 0.00012 2.62737 A1 2.25294 0.00002 -0.00005 0.00009 0.00004 2.25298 A2 2.13123 0.00004 0.00015 -0.00001 0.00014 2.13137 A3 1.89902 -0.00006 -0.00010 -0.00008 -0.00018 1.89884 A4 2.25294 0.00002 -0.00005 0.00009 0.00004 2.25298 A5 1.89902 -0.00006 -0.00010 -0.00008 -0.00018 1.89884 A6 2.13123 0.00004 0.00015 -0.00001 0.00014 2.13137 A7 2.27726 -0.00004 0.00009 -0.00027 -0.00018 2.27708 A8 1.85105 0.00016 0.00031 0.00019 0.00049 1.85154 A9 2.15488 -0.00012 -0.00039 0.00008 -0.00031 2.15457 A10 2.27726 -0.00004 0.00009 -0.00027 -0.00018 2.27708 A11 1.85105 0.00016 0.00031 0.00019 0.00049 1.85154 A12 2.15488 -0.00012 -0.00039 0.00008 -0.00031 2.15457 A13 1.92465 -0.00020 -0.00042 -0.00021 -0.00063 1.92402 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14148 0.00000 0.00006 0.00008 0.00014 -3.14157 D3 -3.14148 0.00000 -0.00006 -0.00008 -0.00014 3.14157 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00051 -0.00002 -0.00067 0.00039 -0.00028 0.00023 D6 -3.14144 0.00000 -0.00025 0.00026 0.00001 -3.14143 D7 -3.14119 -0.00002 -0.00062 0.00046 -0.00016 -3.14134 D8 0.00005 0.00001 -0.00020 0.00033 0.00013 0.00018 D9 3.14119 0.00002 0.00062 -0.00046 0.00016 3.14134 D10 -0.00005 -0.00001 0.00020 -0.00033 -0.00013 -0.00018 D11 -0.00051 0.00002 0.00067 -0.00039 0.00028 -0.00023 D12 3.14144 0.00000 0.00025 -0.00026 -0.00001 3.14143 D13 0.00009 0.00001 -0.00033 0.00055 0.00022 0.00030 D14 -3.14118 -0.00001 -0.00071 0.00066 -0.00005 -3.14123 D15 -0.00009 -0.00001 0.00033 -0.00055 -0.00022 -0.00030 D16 3.14118 0.00001 0.00071 -0.00066 0.00005 3.14123 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-2.883922D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0649 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3158 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4978 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0649 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4978 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.186 -DE/DX = 0.0002 ! ! R7 R(5,9) 1.3903 -DE/DX = 0.0 ! ! R8 R(6,8) 1.186 -DE/DX = 0.0002 ! ! R9 R(6,9) 1.3903 -DE/DX = 0.0 ! ! A1 A(2,1,3) 129.0837 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.1107 -DE/DX = 0.0 ! ! A3 A(3,1,6) 108.8056 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 129.0837 -DE/DX = 0.0 ! ! A5 A(1,3,5) 108.8056 -DE/DX = -0.0001 ! ! A6 A(4,3,5) 122.1107 -DE/DX = 0.0 ! ! A7 A(3,5,7) 130.4773 -DE/DX = 0.0 ! ! A8 A(3,5,9) 106.0572 -DE/DX = 0.0002 ! ! A9 A(7,5,9) 123.4655 -DE/DX = -0.0001 ! ! A10 A(1,6,8) 130.4773 -DE/DX = 0.0 ! ! A11 A(1,6,9) 106.0572 -DE/DX = 0.0002 ! ! A12 A(8,6,9) 123.4655 -DE/DX = -0.0001 ! ! A13 A(5,9,6) 110.2745 -DE/DX = -0.0002 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -180.0065 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0065 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,8) 0.0293 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) -179.991 -DE/DX = 0.0 ! ! D7 D(3,1,6,8) -179.9766 -DE/DX = 0.0 ! ! D8 D(3,1,6,9) 0.003 -DE/DX = 0.0 ! ! D9 D(1,3,5,7) 179.9766 -DE/DX = 0.0 ! ! D10 D(1,3,5,9) -0.003 -DE/DX = 0.0 ! ! D11 D(4,3,5,7) -0.0293 -DE/DX = 0.0 ! ! D12 D(4,3,5,9) 179.991 -DE/DX = 0.0 ! ! D13 D(3,5,9,6) 0.005 -DE/DX = 0.0 ! ! D14 D(7,5,9,6) -179.9765 -DE/DX = 0.0 ! ! D15 D(1,6,9,5) -0.005 -DE/DX = 0.0 ! ! D16 D(8,6,9,5) 179.9765 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.957424 -3.459114 -0.023831 2 1 0 -1.636074 -4.474040 -0.048412 3 6 0 -1.234004 -2.360399 0.006756 4 1 0 -0.174467 -2.254182 0.013387 5 6 0 -2.152897 -1.177864 0.033214 6 6 0 -3.407217 -3.082898 -0.019820 7 8 0 -1.912801 -0.016848 0.063907 8 8 0 -4.378990 -3.762443 -0.040367 9 8 0 -3.443873 -1.693545 0.015166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064868 0.000000 3 C 1.315845 2.152250 0.000000 4 H 2.152250 2.658549 1.064868 0.000000 5 C 2.290320 3.337446 1.497817 2.252341 0.000000 6 C 1.497817 2.252341 2.290320 3.337446 2.281510 7 O 3.443673 4.467186 2.440546 2.833729 1.185979 8 O 2.440546 2.833729 3.443673 4.467186 3.411884 9 O 2.308308 3.317127 2.308308 3.317127 1.390277 6 7 8 9 6 C 0.000000 7 O 3.411884 0.000000 8 O 1.185979 4.485805 0.000000 9 O 1.390277 2.271094 2.271094 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 -0.000951 1.255098 0.657922 2 1 0 -0.001551 2.081676 1.329274 3 6 0 -0.000951 1.255098 -0.657922 4 1 0 -0.001551 2.081676 -1.329274 5 6 0 0.000239 -0.162762 -1.140755 6 6 0 0.000239 -0.162762 1.140755 7 8 0 0.000239 -0.600731 -2.242902 8 8 0 0.000239 -0.600731 2.242902 9 8 0 0.000976 -0.957462 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9030310 2.4519822 1.8093090 ********************************************************************** 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 -- -20.54913 -20.50774 -20.50731 -11.38166 -11.38076 Alpha occ. eigenvalues -- -11.25969 -11.25960 -1.53420 -1.47281 -1.42146 Alpha occ. eigenvalues -- -1.16629 -0.96188 -0.86327 -0.83339 -0.73611 Alpha occ. eigenvalues -- -0.70386 -0.68712 -0.67423 -0.64497 -0.60622 Alpha occ. eigenvalues -- -0.58460 -0.50049 -0.49932 -0.46725 -0.44751 Alpha virt. eigenvalues -- 0.02546 0.21111 0.24743 0.25839 0.29871 Alpha virt. eigenvalues -- 0.33604 0.37930 0.41160 0.53636 0.53663 Alpha virt. eigenvalues -- 0.64367 0.68253 0.86478 0.86629 0.96326 Alpha virt. eigenvalues -- 0.96851 0.97568 0.97632 1.05172 1.06320 Alpha virt. eigenvalues -- 1.08578 1.17241 1.24280 1.27272 1.30142 Alpha virt. eigenvalues -- 1.42458 1.55316 1.74140 1.76852 1.77955 Alpha virt. eigenvalues -- 1.87354 1.87506 1.89770 1.94649 1.96165 Alpha virt. eigenvalues -- 1.99195 2.10301 2.22957 2.49920 3.49007 Alpha virt. eigenvalues -- 3.75763 3.89738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.848503 0.379741 0.187916 -0.021812 -0.077345 0.167014 2 H 0.379741 0.347159 -0.021812 0.000140 0.002221 -0.018600 3 C 0.187916 -0.021812 5.848503 0.379741 0.167014 -0.077345 4 H -0.021812 0.000140 0.379741 0.347159 -0.018600 0.002221 5 C -0.077345 0.002221 0.167014 -0.018600 4.358917 -0.085534 6 C 0.167014 -0.018600 -0.077345 0.002221 -0.085534 4.358917 7 O 0.004511 -0.000002 -0.079326 -0.001702 0.568317 -0.001362 8 O -0.079326 -0.001702 0.004511 -0.000002 -0.001362 0.568317 9 O -0.102637 0.001074 -0.102637 0.001074 0.194494 0.194494 7 8 9 1 C 0.004511 -0.079326 -0.102637 2 H -0.000002 -0.001702 0.001074 3 C -0.079326 0.004511 -0.102637 4 H -0.001702 -0.000002 0.001074 5 C 0.568317 -0.001362 0.194494 6 C -0.001362 0.568317 0.194494 7 O 8.096743 -0.000001 -0.043261 8 O -0.000001 8.096743 -0.043261 9 O -0.043261 -0.043261 8.607020 Mulliken charges: 1 1 C -0.306565 2 H 0.311782 3 C -0.306565 4 H 0.311782 5 C 0.891878 6 C 0.891878 7 O -0.543915 8 O -0.543915 9 O -0.706361 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005217 3 C 0.005217 5 C 0.891878 6 C 0.891878 7 O -0.543915 8 O -0.543915 9 O -0.706361 Electronic spatial extent (au): = 613.4622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0027 Y= 4.9398 Z= 0.0000 Tot= 4.9398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8483 YY= -37.3018 ZZ= -49.5275 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7109 YY= 4.2574 ZZ= -7.9683 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0115 YYY= 6.0538 ZZZ= 0.0000 XYY= -0.0131 XXY= -5.4190 XXZ= 0.0000 XZZ= -0.0045 YZZ= 14.5039 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.9584 YYYY= -195.9806 ZZZZ= -569.2960 XXXY= 0.0773 XXXZ= 0.0000 YYYX= 0.0487 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.4534 XXZZ= -80.2457 YYZZ= -108.6013 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0185 N-N= 2.753854018294D+02 E-N=-1.431805092620D+03 KE= 3.741289666806D+02 Symmetry A' KE= 2.236598601379D+02 Symmetry A" KE= 1.504691065427D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RHF|3-21G|C4H2O3|CYK13|16-Oct-2015 |0||# opt freq hf/3-21g geom=connectivity integral=grid=ultrafine||4-1 -2 maleic||0,1|C,-1.9574239724,-3.4591140046,-0.0238309508|H,-1.636073 725,-4.4740399069,-0.0484120287|C,-1.23400384,-2.3603989664,0.00675621 57|H,-0.1744667314,-2.2541824384,0.0133866612|C,-2.1528969894,-1.17786 35431,0.0332140451|C,-3.4072171435,-3.0828981894,-0.0198202812|O,-1.91 28007438,-0.0168480337,0.0639071566|O,-4.3789896806,-3.7624430904,-0.0 403665954|O,-3.443872562,-1.6935447117,0.0151658407||Version=EM64W-G09 RevD.01|State=1-A'|HF=-375.1035132|RMSD=4.313e-009|RMSF=1.241e-004|Dip ole=1.623373,-1.06827,-0.0214594|Quadrupole=0.4179101,-3.1722401,2.754 33,-4.1726122,-0.1146519,-0.1661127|PG=CS [SG(O1),X(C4H2O2)]||@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 14:02:36 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-2 maleic.chk" ------------ 4-1-2 maleic ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9574239724,-3.4591140046,-0.0238309508 H,0,-1.636073725,-4.4740399069,-0.0484120287 C,0,-1.23400384,-2.3603989664,0.0067562157 H,0,-0.1744667314,-2.2541824384,0.0133866612 C,0,-2.1528969894,-1.1778635431,0.0332140451 C,0,-3.4072171435,-3.0828981894,-0.0198202812 O,0,-1.9128007438,-0.0168480337,0.0639071566 O,0,-4.3789896806,-3.7624430904,-0.0403665954 O,0,-3.443872562,-1.6935447117,0.0151658407 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0649 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3158 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4978 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0649 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4978 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.186 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.3903 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.186 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.3903 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 129.0837 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 122.1107 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 108.8056 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 129.0837 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 108.8056 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 122.1107 calculate D2E/DX2 analytically ! ! A7 A(3,5,7) 130.4773 calculate D2E/DX2 analytically ! ! A8 A(3,5,9) 106.0572 calculate D2E/DX2 analytically ! ! A9 A(7,5,9) 123.4655 calculate D2E/DX2 analytically ! ! A10 A(1,6,8) 130.4773 calculate D2E/DX2 analytically ! ! A11 A(1,6,9) 106.0572 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 123.4655 calculate D2E/DX2 analytically ! ! A13 A(5,9,6) 110.2745 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.9935 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -179.9935 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,8) 0.0293 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,9) -179.991 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,8) -179.9766 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,9) 0.003 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,7) 179.9766 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,9) -0.003 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,7) -0.0293 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,9) 179.991 calculate D2E/DX2 analytically ! ! D13 D(3,5,9,6) 0.005 calculate D2E/DX2 analytically ! ! D14 D(7,5,9,6) -179.9765 calculate D2E/DX2 analytically ! ! D15 D(1,6,9,5) -0.005 calculate D2E/DX2 analytically ! ! D16 D(8,6,9,5) 179.9765 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.957424 -3.459114 -0.023831 2 1 0 -1.636074 -4.474040 -0.048412 3 6 0 -1.234004 -2.360399 0.006756 4 1 0 -0.174467 -2.254182 0.013387 5 6 0 -2.152897 -1.177864 0.033214 6 6 0 -3.407217 -3.082898 -0.019820 7 8 0 -1.912801 -0.016848 0.063907 8 8 0 -4.378990 -3.762443 -0.040367 9 8 0 -3.443873 -1.693545 0.015166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064868 0.000000 3 C 1.315845 2.152250 0.000000 4 H 2.152250 2.658549 1.064868 0.000000 5 C 2.290320 3.337446 1.497817 2.252341 0.000000 6 C 1.497817 2.252341 2.290320 3.337446 2.281510 7 O 3.443673 4.467186 2.440546 2.833729 1.185979 8 O 2.440546 2.833729 3.443673 4.467186 3.411884 9 O 2.308308 3.317127 2.308308 3.317127 1.390277 6 7 8 9 6 C 0.000000 7 O 3.411884 0.000000 8 O 1.185979 4.485805 0.000000 9 O 1.390277 2.271094 2.271094 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 -0.000951 1.255098 0.657922 2 1 0 -0.001551 2.081676 1.329274 3 6 0 -0.000951 1.255098 -0.657922 4 1 0 -0.001551 2.081676 -1.329274 5 6 0 0.000239 -0.162762 -1.140755 6 6 0 0.000239 -0.162762 1.140755 7 8 0 0.000239 -0.600731 -2.242902 8 8 0 0.000239 -0.600731 2.242902 9 8 0 0.000976 -0.957462 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9030310 2.4519822 1.8093090 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 275.3854018294 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: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-2 maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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) = -375.103513227 A.U. after 1 cycles NFock= 1 Conv=0.59D-09 -V/T= 2.0026 Range of M.O.s used for correlation: 1 67 NBasis= 67 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 67 NOA= 25 NOB= 25 NVA= 42 NVB= 42 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=3900806. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.50D-14 3.33D-08 XBig12= 2.52D+01 3.94D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.50D-14 3.33D-08 XBig12= 1.70D+00 3.15D-01. 3 vectors produced by pass 2 Test12= 3.50D-14 3.33D-08 XBig12= 3.07D-01 2.33D-01. 3 vectors produced by pass 3 Test12= 3.50D-14 3.33D-08 XBig12= 4.26D-02 6.50D-02. 3 vectors produced by pass 4 Test12= 3.50D-14 3.33D-08 XBig12= 4.68D-03 2.18D-02. 3 vectors produced by pass 5 Test12= 3.50D-14 3.33D-08 XBig12= 2.67D-04 4.13D-03. 3 vectors produced by pass 6 Test12= 3.50D-14 3.33D-08 XBig12= 2.00D-05 1.70D-03. 3 vectors produced by pass 7 Test12= 3.50D-14 3.33D-08 XBig12= 3.87D-07 1.75D-04. 3 vectors produced by pass 8 Test12= 3.50D-14 3.33D-08 XBig12= 3.79D-09 2.15D-05. 3 vectors produced by pass 9 Test12= 3.50D-14 3.33D-08 XBig12= 4.74D-11 2.08D-06. 2 vectors produced by pass 10 Test12= 3.50D-14 3.33D-08 XBig12= 1.07D-12 3.30D-07. 1 vectors produced by pass 11 Test12= 3.50D-14 3.33D-08 XBig12= 1.82D-14 4.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 33 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2278 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=3901013. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 5.83D-15 5.56D-09 XBig12= 1.32D-01 9.43D-02. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 5.83D-15 5.56D-09 XBig12= 2.34D-02 6.84D-02. 15 vectors produced by pass 2 Test12= 5.83D-15 5.56D-09 XBig12= 4.72D-04 4.69D-03. 15 vectors produced by pass 3 Test12= 5.83D-15 5.56D-09 XBig12= 7.19D-06 5.68D-04. 15 vectors produced by pass 4 Test12= 5.83D-15 5.56D-09 XBig12= 6.40D-08 5.72D-05. 15 vectors produced by pass 5 Test12= 5.83D-15 5.56D-09 XBig12= 6.75D-10 6.73D-06. 15 vectors produced by pass 6 Test12= 5.83D-15 5.56D-09 XBig12= 6.51D-12 5.20D-07. 11 vectors produced by pass 7 Test12= 5.83D-15 5.56D-09 XBig12= 6.19D-14 4.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 116 with 15 vectors. Isotropic polarizability for W= 0.000000 37.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (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 -- -20.54913 -20.50774 -20.50731 -11.38166 -11.38076 Alpha occ. eigenvalues -- -11.25969 -11.25960 -1.53420 -1.47281 -1.42146 Alpha occ. eigenvalues -- -1.16629 -0.96188 -0.86327 -0.83339 -0.73611 Alpha occ. eigenvalues -- -0.70386 -0.68712 -0.67423 -0.64497 -0.60622 Alpha occ. eigenvalues -- -0.58460 -0.50049 -0.49932 -0.46725 -0.44751 Alpha virt. eigenvalues -- 0.02546 0.21111 0.24743 0.25839 0.29871 Alpha virt. eigenvalues -- 0.33604 0.37930 0.41160 0.53636 0.53663 Alpha virt. eigenvalues -- 0.64367 0.68253 0.86478 0.86629 0.96326 Alpha virt. eigenvalues -- 0.96851 0.97568 0.97632 1.05172 1.06320 Alpha virt. eigenvalues -- 1.08578 1.17241 1.24280 1.27272 1.30142 Alpha virt. eigenvalues -- 1.42458 1.55316 1.74140 1.76852 1.77955 Alpha virt. eigenvalues -- 1.87354 1.87506 1.89770 1.94649 1.96165 Alpha virt. eigenvalues -- 1.99195 2.10301 2.22957 2.49920 3.49007 Alpha virt. eigenvalues -- 3.75763 3.89738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.848503 0.379741 0.187916 -0.021812 -0.077345 0.167014 2 H 0.379741 0.347159 -0.021812 0.000140 0.002221 -0.018600 3 C 0.187916 -0.021812 5.848503 0.379741 0.167014 -0.077345 4 H -0.021812 0.000140 0.379741 0.347159 -0.018600 0.002221 5 C -0.077345 0.002221 0.167014 -0.018600 4.358917 -0.085534 6 C 0.167014 -0.018600 -0.077345 0.002221 -0.085534 4.358917 7 O 0.004511 -0.000002 -0.079326 -0.001702 0.568317 -0.001362 8 O -0.079326 -0.001702 0.004511 -0.000002 -0.001362 0.568317 9 O -0.102637 0.001074 -0.102637 0.001074 0.194494 0.194494 7 8 9 1 C 0.004511 -0.079326 -0.102637 2 H -0.000002 -0.001702 0.001074 3 C -0.079326 0.004511 -0.102637 4 H -0.001702 -0.000002 0.001074 5 C 0.568317 -0.001362 0.194494 6 C -0.001362 0.568317 0.194494 7 O 8.096743 -0.000001 -0.043261 8 O -0.000001 8.096743 -0.043261 9 O -0.043261 -0.043261 8.607020 Mulliken charges: 1 1 C -0.306565 2 H 0.311782 3 C -0.306565 4 H 0.311782 5 C 0.891878 6 C 0.891878 7 O -0.543915 8 O -0.543915 9 O -0.706361 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005217 3 C 0.005217 5 C 0.891878 6 C 0.891878 7 O -0.543915 8 O -0.543915 9 O -0.706361 APT charges: 1 1 C -0.143446 2 H 0.124962 3 C -0.143446 4 H 0.124962 5 C 1.185060 6 C 1.185060 7 O -0.715388 8 O -0.715388 9 O -0.902376 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018484 3 C -0.018484 5 C 1.185060 6 C 1.185060 7 O -0.715388 8 O -0.715388 9 O -0.902376 Electronic spatial extent (au): = 613.4622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0027 Y= 4.9398 Z= 0.0000 Tot= 4.9398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8483 YY= -37.3018 ZZ= -49.5275 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7109 YY= 4.2574 ZZ= -7.9683 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0115 YYY= 6.0538 ZZZ= 0.0000 XYY= -0.0131 XXY= -5.4190 XXZ= 0.0000 XZZ= -0.0045 YZZ= 14.5039 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.9584 YYYY= -195.9806 ZZZZ= -569.2960 XXXY= 0.0773 XXXZ= 0.0000 YYYX= 0.0487 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.4534 XXZZ= -80.2457 YYZZ= -108.6013 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0185 N-N= 2.753854018294D+02 E-N=-1.431805092564D+03 KE= 3.741289666690D+02 Symmetry A' KE= 2.236598601336D+02 Symmetry A" KE= 1.504691065354D+02 Exact polarizability: 13.664 -0.013 32.674 0.000 0.000 66.098 Approx polarizability: 12.631 -0.011 29.250 0.000 0.000 65.180 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.3853 -6.3339 -0.0842 0.0006 0.0010 0.1754 Low frequencies --- 185.5024 321.3192 427.2320 Diagonal vibrational polarizability: 5.7887225 6.7439409 9.5755930 Diagonal vibrational hyperpolarizability: 0.0096619 41.2566854 -0.0000040 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 185.5023 321.3192 427.2320 Red. masses -- 15.7639 4.0167 12.8548 Frc consts -- 0.3196 0.2443 1.3824 IR Inten -- 1.6301 0.0000 16.2240 Raman Activ -- 0.0434 3.5497 2.0207 Depolar (P) -- 0.7500 0.7500 0.7443 Depolar (U) -- 0.8571 0.8571 0.8534 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.30 0.00 0.00 0.00 -0.24 -0.02 2 1 -0.06 0.00 0.00 0.61 0.00 0.00 0.00 -0.29 0.03 3 6 0.07 0.00 0.00 -0.30 0.00 0.00 0.00 -0.24 0.02 4 1 -0.06 0.00 0.00 -0.61 0.00 0.00 0.00 -0.29 -0.03 5 6 0.10 0.00 0.00 -0.13 0.00 0.00 0.00 -0.12 -0.01 6 6 0.10 0.00 0.00 0.13 0.00 0.00 0.00 -0.12 0.01 7 8 -0.48 0.00 0.00 0.14 0.00 0.00 0.00 0.47 -0.25 8 8 -0.48 0.00 0.00 -0.14 0.00 0.00 0.00 0.47 0.25 9 8 0.71 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 0.00 4 5 6 A" A' A' Frequencies -- 589.7396 694.0185 719.4515 Red. masses -- 4.7335 11.4059 2.7515 Frc consts -- 0.9700 3.2368 0.8391 IR Inten -- 2.5344 0.1586 5.6351 Raman Activ -- 0.3221 6.6961 0.5382 Depolar (P) -- 0.7500 0.2416 0.7500 Depolar (U) -- 0.8571 0.3892 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.18 0.17 0.00 0.03 -0.03 0.00 0.00 0.00 2 1 0.00 -0.40 0.44 0.00 -0.21 0.26 0.65 0.00 0.00 3 6 0.00 0.18 0.17 0.00 0.03 0.03 0.00 0.00 0.00 4 1 0.00 0.40 0.44 0.00 -0.21 -0.26 0.65 0.00 0.00 5 6 0.00 0.11 -0.13 0.00 -0.01 0.39 -0.24 0.00 0.00 6 6 0.00 -0.11 -0.13 0.00 -0.01 -0.39 -0.24 0.00 0.00 7 8 0.00 -0.23 0.01 0.00 0.13 0.43 0.07 0.00 0.00 8 8 0.00 0.23 0.01 0.00 0.13 -0.43 0.07 0.00 0.00 9 8 0.00 0.00 -0.13 0.00 -0.26 0.00 0.15 0.00 0.00 7 8 9 A" A" A' Frequencies -- 781.6856 845.5923 897.7748 Red. masses -- 9.2347 6.4463 9.4589 Frc consts -- 3.3246 2.7157 4.4919 IR Inten -- 20.0964 0.0000 3.1400 Raman Activ -- 0.0446 15.1796 8.8080 Depolar (P) -- 0.7500 0.7500 0.4431 Depolar (U) -- 0.8571 0.8571 0.6141 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 0.34 0.18 0.00 0.00 0.00 0.46 0.01 2 1 0.00 0.24 0.30 0.51 0.00 0.00 0.00 0.36 0.16 3 6 0.00 -0.20 0.34 -0.18 0.00 0.00 0.00 0.46 -0.01 4 1 0.00 -0.24 0.30 -0.51 0.00 0.00 0.00 0.36 -0.16 5 6 0.00 -0.36 -0.03 0.45 0.00 0.00 0.00 -0.10 -0.06 6 6 0.00 0.36 -0.03 -0.45 0.00 0.00 0.00 -0.10 0.06 7 8 0.00 -0.04 -0.24 -0.11 0.00 0.00 0.00 -0.06 -0.11 8 8 0.00 0.04 -0.24 0.11 0.00 0.00 0.00 -0.06 0.11 9 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.46 0.00 10 11 12 A" A' A" Frequencies -- 1001.9623 1005.9509 1135.0346 Red. masses -- 6.5130 1.7370 5.3782 Frc consts -- 3.8524 1.0357 4.0823 IR Inten -- 75.8811 158.7179 95.3560 Raman Activ -- 2.6026 4.3579 8.2430 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 0.07 0.12 0.00 0.00 0.00 0.20 0.10 2 1 0.00 0.49 -0.25 -0.68 0.00 0.00 0.00 0.50 -0.25 3 6 0.00 -0.22 0.07 0.12 0.00 0.00 0.00 -0.20 0.10 4 1 0.00 -0.49 -0.25 -0.68 0.00 0.00 0.00 -0.50 -0.25 5 6 0.00 0.07 0.08 -0.13 0.00 0.00 0.00 0.27 -0.17 6 6 0.00 -0.07 0.08 -0.13 0.00 0.00 0.00 -0.27 -0.17 7 8 0.00 -0.04 0.15 0.03 0.00 0.00 0.00 -0.04 -0.05 8 8 0.00 0.04 0.15 0.03 0.00 0.00 0.00 0.04 -0.05 9 8 0.00 0.00 -0.48 0.04 0.00 0.00 0.00 0.00 0.24 13 14 15 A" A' A' Frequencies -- 1174.8960 1188.5885 1321.2281 Red. masses -- 1.3614 1.4212 3.3265 Frc consts -- 1.1072 1.1829 3.4213 IR Inten -- 0.0000 74.7839 155.5800 Raman Activ -- 6.4672 9.9033 17.5474 Depolar (P) -- 0.7500 0.6398 0.3073 Depolar (U) -- 0.8571 0.7803 0.4701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.00 0.00 0.05 0.04 0.00 -0.06 0.05 2 1 0.70 0.00 0.00 0.00 -0.38 0.58 0.00 -0.41 0.48 3 6 0.13 0.00 0.00 0.00 0.05 -0.04 0.00 -0.06 -0.05 4 1 -0.70 0.00 0.00 0.00 -0.38 -0.58 0.00 -0.41 -0.48 5 6 -0.02 0.00 0.00 0.00 -0.08 0.03 0.00 0.26 -0.10 6 6 0.02 0.00 0.00 0.00 -0.08 -0.03 0.00 0.26 0.10 7 8 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 -0.04 0.01 8 8 0.00 0.00 0.00 0.00 0.01 0.03 0.00 -0.04 -0.01 9 8 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.16 0.00 16 17 18 A" A' A" Frequencies -- 1464.8916 1807.0458 2012.5148 Red. masses -- 1.5395 6.3681 12.9057 Frc consts -- 1.9465 12.2517 30.7970 IR Inten -- 7.2628 0.8698 657.3746 Raman Activ -- 2.2512 55.0906 28.0610 Depolar (P) -- 0.7500 0.2128 0.7500 Depolar (U) -- 0.8571 0.3510 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 -0.06 0.00 -0.04 0.49 0.00 0.01 -0.05 2 1 0.00 -0.37 0.58 0.00 0.51 -0.04 0.00 -0.08 0.08 3 6 0.00 -0.14 -0.06 0.00 -0.04 -0.49 0.00 -0.01 -0.05 4 1 0.00 0.37 0.58 0.00 0.51 0.04 0.00 0.08 0.08 5 6 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 0.25 0.52 6 6 0.00 -0.02 -0.01 0.00 -0.03 0.01 0.00 -0.25 0.52 7 8 0.00 0.01 0.02 0.00 0.03 0.04 0.00 -0.15 -0.35 8 8 0.00 -0.01 0.02 0.00 0.03 -0.04 0.00 0.15 -0.35 9 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 19 20 21 A' A" A' Frequencies -- 2099.8306 3454.4885 3478.8609 Red. masses -- 12.4256 1.0909 1.1104 Frc consts -- 32.2802 7.6700 7.9179 IR Inten -- 65.7634 4.2262 3.0076 Raman Activ -- 109.0322 53.8918 81.4866 Depolar (P) -- 0.2679 0.7500 0.1111 Depolar (U) -- 0.4226 0.8571 0.2000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.06 0.00 0.05 0.04 0.00 -0.05 -0.05 2 1 0.00 0.10 -0.13 0.00 -0.55 -0.44 0.00 0.55 0.44 3 6 0.00 -0.03 -0.06 0.00 -0.05 0.04 0.00 -0.05 0.05 4 1 0.00 0.10 0.13 0.00 0.55 -0.44 0.00 0.55 -0.44 5 6 0.00 0.21 0.55 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.21 -0.55 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 -0.13 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 -0.13 0.32 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 261.44185 736.03358 997.47541 X 0.00000 -0.00076 1.00000 Y 0.00000 1.00000 0.00076 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33129 0.11768 0.08683 Rotational constants (GHZ): 6.90303 2.45198 1.80931 Zero-point vibrational energy 159148.8 (Joules/Mol) 38.03749 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 266.90 462.31 614.69 848.50 998.54 (Kelvin) 1035.13 1124.67 1216.62 1291.70 1441.60 1447.34 1633.06 1690.41 1710.11 1900.95 2107.65 2599.93 2895.56 3021.18 4970.23 5005.30 Zero-point correction= 0.060617 (Hartree/Particle) Thermal correction to Energy= 0.065450 Thermal correction to Enthalpy= 0.066394 Thermal correction to Gibbs Free Energy= 0.031791 Sum of electronic and zero-point Energies= -375.042897 Sum of electronic and thermal Energies= -375.038063 Sum of electronic and thermal Enthalpies= -375.037119 Sum of electronic and thermal Free Energies= -375.071722 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.070 17.013 72.828 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.754 Vibrational 39.293 11.051 6.416 Vibration 1 0.632 1.860 2.272 Vibration 2 0.707 1.633 1.303 Vibration 3 0.789 1.411 0.868 Vibration 4 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.238281D-14 -14.622910 -33.670495 Total V=0 0.181438D+14 13.258727 30.529347 Vib (Bot) 0.398436D-27 -27.399641 -63.090005 Vib (Bot) 1 0.108066D+01 0.033688 0.077569 Vib (Bot) 2 0.584572D+00 -0.233162 -0.536876 Vib (Bot) 3 0.408711D+00 -0.388584 -0.894747 Vib (Bot) 4 0.255864D+00 -0.591990 -1.363108 Vib (V=0) 0.303387D+01 0.481996 1.109837 Vib (V=0) 1 0.169072D+01 0.228072 0.525155 Vib (V=0) 2 0.126924D+01 0.103542 0.238415 Vib (V=0) 3 0.114579D+01 0.059105 0.136094 Vib (V=0) 4 0.106166D+01 0.025987 0.059838 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.156832D+06 5.195434 11.962929 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104478 -0.000119192 -0.000027310 2 1 0.000011014 0.000005429 0.000008185 3 6 0.000151450 -0.000047852 -0.000025324 4 1 -0.000000838 -0.000012571 0.000007684 5 6 -0.000081114 -0.000301507 0.000040737 6 6 0.000243697 0.000191808 0.000054470 7 8 -0.000000042 0.000172919 -0.000019226 8 8 -0.000158285 -0.000067416 -0.000025916 9 8 -0.000270361 0.000178382 -0.000013300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301507 RMS 0.000124141 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000202029 RMS 0.000078196 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01405 0.01700 0.02653 0.02837 0.06956 Eigenvalues --- 0.07247 0.11079 0.12169 0.15647 0.21432 Eigenvalues --- 0.23235 0.25578 0.29627 0.35711 0.37412 Eigenvalues --- 0.39175 0.42320 0.42381 0.69521 1.05457 Eigenvalues --- 1.07150 Angle between quadratic step and forces= 44.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023334 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.03D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01231 0.00000 0.00000 -0.00002 -0.00002 2.01229 R2 2.48659 -0.00003 0.00000 0.00001 0.00001 2.48659 R3 2.83046 0.00013 0.00000 0.00033 0.00033 2.83079 R4 2.01231 0.00000 0.00000 -0.00002 -0.00002 2.01229 R5 2.83046 0.00013 0.00000 0.00033 0.00033 2.83079 R6 2.24117 0.00017 0.00000 0.00018 0.00018 2.24135 R7 2.62724 0.00002 0.00000 0.00007 0.00007 2.62732 R8 2.24117 0.00017 0.00000 0.00018 0.00018 2.24135 R9 2.62724 0.00002 0.00000 0.00007 0.00007 2.62732 A1 2.25294 0.00002 0.00000 0.00012 0.00012 2.25306 A2 2.13123 0.00004 0.00000 0.00005 0.00005 2.13129 A3 1.89902 -0.00006 0.00000 -0.00018 -0.00018 1.89884 A4 2.25294 0.00002 0.00000 0.00012 0.00012 2.25306 A5 1.89902 -0.00006 0.00000 -0.00018 -0.00018 1.89884 A6 2.13123 0.00004 0.00000 0.00005 0.00005 2.13129 A7 2.27726 -0.00004 0.00000 -0.00018 -0.00018 2.27708 A8 1.85105 0.00016 0.00000 0.00046 0.00046 1.85151 A9 2.15488 -0.00012 0.00000 -0.00028 -0.00028 2.15459 A10 2.27726 -0.00004 0.00000 -0.00018 -0.00018 2.27708 A11 1.85105 0.00016 0.00000 0.00046 0.00046 1.85151 A12 2.15488 -0.00012 0.00000 -0.00028 -0.00028 2.15459 A13 1.92465 -0.00020 0.00000 -0.00057 -0.00057 1.92409 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14148 0.00000 0.00000 0.00011 0.00011 -3.14159 D3 -3.14148 0.00000 0.00000 -0.00011 -0.00011 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00051 -0.00002 0.00000 -0.00051 -0.00051 0.00000 D6 -3.14144 0.00000 0.00000 -0.00016 -0.00016 3.14159 D7 -3.14119 -0.00002 0.00000 -0.00041 -0.00041 -3.14159 D8 0.00005 0.00001 0.00000 -0.00005 -0.00005 0.00000 D9 3.14119 0.00002 0.00000 0.00041 0.00041 3.14159 D10 -0.00005 -0.00001 0.00000 0.00005 0.00005 0.00000 D11 -0.00051 0.00002 0.00000 0.00051 0.00051 0.00000 D12 3.14144 0.00000 0.00000 0.00016 0.00016 -3.14159 D13 0.00009 0.00001 0.00000 -0.00009 -0.00009 0.00000 D14 -3.14118 -0.00001 0.00000 -0.00041 -0.00041 -3.14159 D15 -0.00009 -0.00001 0.00000 0.00009 0.00009 0.00000 D16 3.14118 0.00001 0.00000 0.00041 0.00041 3.14159 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000617 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-2.800173D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0649 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3158 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4978 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0649 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4978 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.186 -DE/DX = 0.0002 ! ! R7 R(5,9) 1.3903 -DE/DX = 0.0 ! ! R8 R(6,8) 1.186 -DE/DX = 0.0002 ! ! R9 R(6,9) 1.3903 -DE/DX = 0.0 ! ! A1 A(2,1,3) 129.0837 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.1107 -DE/DX = 0.0 ! ! A3 A(3,1,6) 108.8056 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 129.0837 -DE/DX = 0.0 ! ! A5 A(1,3,5) 108.8056 -DE/DX = -0.0001 ! ! A6 A(4,3,5) 122.1107 -DE/DX = 0.0 ! ! A7 A(3,5,7) 130.4773 -DE/DX = 0.0 ! ! A8 A(3,5,9) 106.0572 -DE/DX = 0.0002 ! ! A9 A(7,5,9) 123.4655 -DE/DX = -0.0001 ! ! A10 A(1,6,8) 130.4773 -DE/DX = 0.0 ! ! A11 A(1,6,9) 106.0572 -DE/DX = 0.0002 ! ! A12 A(8,6,9) 123.4655 -DE/DX = -0.0001 ! ! A13 A(5,9,6) 110.2745 -DE/DX = -0.0002 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -180.0065 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0065 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,8) 0.0293 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) 180.009 -DE/DX = 0.0 ! ! D7 D(3,1,6,8) -179.9766 -DE/DX = 0.0 ! ! D8 D(3,1,6,9) 0.003 -DE/DX = 0.0 ! ! D9 D(1,3,5,7) 179.9766 -DE/DX = 0.0 ! ! D10 D(1,3,5,9) -0.003 -DE/DX = 0.0 ! ! D11 D(4,3,5,7) -0.0293 -DE/DX = 0.0 ! ! D12 D(4,3,5,9) -180.009 -DE/DX = 0.0 ! ! D13 D(3,5,9,6) 0.005 -DE/DX = 0.0 ! ! D14 D(7,5,9,6) -179.9765 -DE/DX = 0.0 ! ! D15 D(1,6,9,5) -0.005 -DE/DX = 0.0 ! ! D16 D(8,6,9,5) 179.9765 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RHF|3-21G|C4H2O3|CYK13|16-Oct-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||4- 1-2 maleic||0,1|C,-1.9574239724,-3.4591140046,-0.0238309508|H,-1.63607 3725,-4.4740399069,-0.0484120287|C,-1.23400384,-2.3603989664,0.0067562 157|H,-0.1744667314,-2.2541824384,0.0133866612|C,-2.1528969894,-1.1778 635431,0.0332140451|C,-3.4072171435,-3.0828981894,-0.0198202812|O,-1.9 128007438,-0.0168480337,0.0639071566|O,-4.3789896806,-3.7624430904,-0. 0403665954|O,-3.443872562,-1.6935447117,0.0151658407||Version=EM64W-G0 9RevD.01|State=1-A'|HF=-375.1035132|RMSD=5.886e-010|RMSF=1.241e-004|Ze roPoint=0.0606166|Thermal=0.0654499|Dipole=1.623373,-1.06827,-0.021459 4|DipoleDeriv=-0.2733587,-0.0827107,-0.0023383,0.0012134,0.0496017,0.0 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THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 14:02:46 2015.