Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4256. 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 11-Dec-2015 ****************************************** %chk=D:\Transition states\DielsAlder2\Maleicam1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,noeigen) freq am1 geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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; 7/10=1,25=1/1,2,3,16; 1/10=4,11=1,14=-1,18=20,19=15,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,11=1,14=-1,18=20,19=15,26=1/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.54733 -0.48246 0. C 0.87277 1.8271 0. C -0.37858 0.95974 0. H 0.90416 2.48629 -0.90191 H -1.00686 1.1617 0.9019 C 0.11696 -0.48246 0. O -0.55057 -1.51236 0. C 2.04932 0.85693 0. O 3.24799 1.12056 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4304 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.4304 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.5226 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.1176 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.525 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.1176 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.525 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.2273 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.2273 calculate D2E/DX2 analytically ! ! A1 A(6,1,8) 110.5455 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 111.0451 calculate D2E/DX2 analytically ! ! A3 A(3,2,8) 105.7643 calculate D2E/DX2 analytically ! ! A4 A(4,2,8) 110.7068 calculate D2E/DX2 analytically ! ! A5 A(2,3,5) 111.045 calculate D2E/DX2 analytically ! ! A6 A(2,3,6) 105.7644 calculate D2E/DX2 analytically ! ! A7 A(5,3,6) 110.7069 calculate D2E/DX2 analytically ! ! A8 A(1,6,3) 108.9629 calculate D2E/DX2 analytically ! ! A9 A(1,6,7) 122.9492 calculate D2E/DX2 analytically ! ! A10 A(3,6,7) 128.0879 calculate D2E/DX2 analytically ! ! A11 A(1,8,2) 108.9629 calculate D2E/DX2 analytically ! ! A12 A(1,8,9) 122.9492 calculate D2E/DX2 analytically ! ! A13 A(2,8,9) 128.0879 calculate D2E/DX2 analytically ! ! D1 D(8,1,6,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(8,1,6,7) -180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,8,2) 0.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,8,9) 180.0 calculate D2E/DX2 analytically ! ! D5 D(4,2,3,5) -119.6977 calculate D2E/DX2 analytically ! ! D6 D(4,2,3,6) 120.1511 calculate D2E/DX2 analytically ! ! D7 D(8,2,3,5) 120.1512 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D9 D(3,2,8,1) 0.0 calculate D2E/DX2 analytically ! ! D10 D(3,2,8,9) -180.0 calculate D2E/DX2 analytically ! ! D11 D(4,2,8,1) -120.3722 calculate D2E/DX2 analytically ! ! D12 D(4,2,8,9) 59.6278 calculate D2E/DX2 analytically ! ! D13 D(2,3,6,1) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,6,7) 180.0 calculate D2E/DX2 analytically ! ! D15 D(5,3,6,1) -120.3722 calculate D2E/DX2 analytically ! ! D16 D(5,3,6,7) 59.6278 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 8 0 1.547330 -0.482456 0.000000 2 6 0 0.872766 1.827101 -0.000001 3 6 0 -0.378585 0.959743 -0.000001 4 1 0 0.904155 2.486292 -0.901905 5 1 0 -1.006864 1.161697 0.901902 6 6 0 0.116959 -0.482456 0.000000 7 8 0 -0.550574 -1.512363 0.000001 8 6 0 2.049321 0.856934 0.000000 9 8 0 3.247991 1.120559 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.406053 0.000000 3 C 2.406052 1.522560 0.000000 4 H 3.168686 1.117564 2.188425 0.000000 5 H 3.168686 2.188424 1.117564 2.942833 0.000000 6 C 1.430371 2.430082 1.524960 3.201027 2.186240 7 O 2.337072 3.630139 2.478081 4.349587 2.858710 8 C 1.430371 1.524961 2.430082 2.186240 3.201027 9 O 2.337072 2.478083 3.630139 2.858710 4.349587 6 7 8 9 6 C 0.000000 7 O 1.227317 0.000000 8 C 2.351167 3.517530 0.000000 9 O 3.517530 4.621836 1.227317 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.967172 0.000001 2 6 0 0.761142 -1.315270 -0.014498 3 6 0 -0.761142 -1.315269 0.014498 4 1 0 1.179564 -1.839161 0.879600 5 1 0 -1.179564 -1.839161 -0.879600 6 6 0 -1.175370 0.152333 0.022388 7 8 0 -2.310499 0.618512 0.044008 8 6 0 1.175371 0.152332 -0.022387 9 8 0 2.310499 0.618512 -0.044009 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5145162 2.2736380 1.7038119 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 174.8652884386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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(RAM1) = -0.780077359252E-02 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 30 NOA= 18 NOB= 18 NVA= 12 NVB= 12 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=873303. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=4.99D-01 Max=4.74D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=7.00D-02 Max=3.21D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=2.21D-02 Max=2.01D-01 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=3.59D-03 Max=1.60D-02 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=5.36D-04 Max=2.70D-03 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=7.68D-05 Max=4.02D-04 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.20D-05 Max=5.82D-05 NDo= 30 LinEq1: Iter= 7 NonCon= 30 RMS=1.60D-06 Max=7.59D-06 NDo= 30 LinEq1: Iter= 8 NonCon= 25 RMS=2.27D-07 Max=1.07D-06 NDo= 30 LinEq1: Iter= 9 NonCon= 7 RMS=2.38D-08 Max=1.06D-07 NDo= 30 LinEq1: Iter= 10 NonCon= 0 RMS=3.06D-09 Max=1.47D-08 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 48.35 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.52526 -1.45694 -1.39110 -1.22900 -0.99548 Alpha occ. eigenvalues -- -0.84677 -0.81504 -0.67811 -0.66973 -0.64367 Alpha occ. eigenvalues -- -0.60254 -0.57542 -0.56899 -0.52521 -0.47902 Alpha occ. eigenvalues -- -0.45803 -0.44421 -0.39703 Alpha virt. eigenvalues -- -0.10001 0.00561 0.02415 0.02870 0.06380 Alpha virt. eigenvalues -- 0.08112 0.09144 0.10784 0.12098 0.17293 Alpha virt. eigenvalues -- 0.19843 0.20426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.254105 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.116122 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.116122 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.811438 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.811438 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.722849 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.222538 0.000000 0.000000 8 C 0.000000 3.722849 0.000000 9 O 0.000000 0.000000 6.222538 Mulliken charges: 1 1 O -0.254105 2 C -0.116122 3 C -0.116122 4 H 0.188562 5 H 0.188562 6 C 0.277151 7 O -0.222538 8 C 0.277151 9 O -0.222538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.254105 2 C 0.072440 3 C 0.072439 6 C 0.277151 7 O -0.222538 8 C 0.277151 9 O -0.222538 APT charges: 1 1 O -0.811829 2 C -0.209869 3 C -0.209870 4 H 0.207502 5 H 0.207501 6 C 1.082556 7 O -0.674270 8 C 1.082556 9 O -0.674270 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.811829 2 C -0.002368 3 C -0.002369 6 C 1.082556 7 O -0.674270 8 C 1.082556 9 O -0.674270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.6542 Z= 0.0000 Tot= 3.6542 N-N= 1.748652884386D+02 E-N=-2.976772646365D+02 KE=-2.346580828177D+01 Exact polarizability: 91.496 0.000 37.359 -4.214 0.000 16.204 Approx polarizability: 89.520 0.000 28.719 -7.160 0.000 12.221 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.005403639 0.007795721 0.000000032 2 6 -0.079906151 -0.100714777 -0.069296672 3 6 0.122351445 0.039478732 0.069296712 4 1 0.002075987 0.023670510 0.030819023 5 1 -0.022893500 0.006363122 -0.030819032 6 6 0.000269066 0.024835517 -0.000171949 7 8 0.030732517 0.013978514 -0.001307466 8 6 -0.023350550 0.008464472 0.000171915 9 8 -0.023875175 -0.023871812 0.001307437 ------------------------------------------------------------------- Cartesian Forces: Max 0.122351445 RMS 0.042729465 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.108334306 RMS 0.025088699 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00603 0.00706 0.02649 0.03718 0.04146 Eigenvalues --- 0.04225 0.05832 0.06327 0.10414 0.14727 Eigenvalues --- 0.21634 0.22455 0.26552 0.27695 0.31860 Eigenvalues --- 0.32063 0.33240 0.34739 0.47730 1.10660 Eigenvalues --- 1.11652 RFO step: Lambda=-8.79359878D-02 EMin= 6.03366413D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.04811009 RMS(Int)= 0.00582597 Iteration 2 RMS(Cart)= 0.00636675 RMS(Int)= 0.00220542 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00220540 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00220540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 -0.04142 0.00000 -0.03422 -0.03496 2.66805 R2 2.70301 -0.04142 0.00000 -0.03422 -0.03496 2.66805 R3 2.87722 -0.10833 0.00000 -0.22085 -0.21987 2.65735 R4 2.11189 -0.01085 0.00000 -0.01873 -0.01873 2.09316 R5 2.88176 -0.01840 0.00000 -0.01444 -0.01420 2.86756 R6 2.11189 -0.01085 0.00000 -0.01873 -0.01873 2.09316 R7 2.88176 -0.01840 0.00000 -0.01443 -0.01420 2.86756 R8 2.31929 -0.02845 0.00000 -0.01313 -0.01313 2.30616 R9 2.31929 -0.02845 0.00000 -0.01313 -0.01313 2.30616 A1 1.92938 -0.02516 0.00000 -0.04365 -0.04420 1.88518 A2 1.93810 0.01686 0.00000 0.10489 0.10183 2.03993 A3 1.84594 0.00207 0.00000 0.01897 0.01817 1.86411 A4 1.93220 0.00830 0.00000 0.03967 0.03222 1.96442 A5 1.93810 0.01686 0.00000 0.10489 0.10183 2.03993 A6 1.84594 0.00207 0.00000 0.01897 0.01817 1.86411 A7 1.93220 0.00830 0.00000 0.03967 0.03222 1.96442 A8 1.90176 0.01051 0.00000 0.00285 0.00333 1.90509 A9 2.14587 -0.02634 0.00000 -0.04755 -0.04788 2.09799 A10 2.23556 0.01584 0.00000 0.04470 0.04431 2.27987 A11 1.90176 0.01051 0.00000 0.00285 0.00333 1.90509 A12 2.14587 -0.02634 0.00000 -0.04755 -0.04788 2.09799 A13 2.23556 0.01584 0.00000 0.04470 0.04431 2.27987 D1 0.00000 -0.00350 0.00000 -0.01458 -0.01428 -0.01428 D2 -3.14159 -0.00586 0.00000 -0.03737 -0.03525 3.10634 D3 0.00000 -0.00350 0.00000 -0.01458 -0.01428 -0.01428 D4 3.14159 -0.00586 0.00000 -0.03737 -0.03525 3.10634 D5 -2.08912 0.03043 0.00000 0.18979 0.19442 -1.89470 D6 2.09703 0.00990 0.00000 0.07278 0.07432 2.17135 D7 2.09703 0.00990 0.00000 0.07278 0.07432 2.17135 D8 0.00000 -0.01063 0.00000 -0.04424 -0.04579 -0.04579 D9 0.00000 0.00897 0.00000 0.03732 0.03918 0.03918 D10 -3.14159 0.01148 0.00000 0.06163 0.06306 -3.07853 D11 -2.10089 -0.01709 0.00000 -0.12194 -0.12110 -2.22199 D12 1.04070 -0.01458 0.00000 -0.09763 -0.09722 0.94348 D13 0.00000 0.00897 0.00000 0.03732 0.03918 0.03918 D14 3.14159 0.01148 0.00000 0.06163 0.06306 -3.07853 D15 -2.10089 -0.01709 0.00000 -0.12194 -0.12110 -2.22199 D16 1.04070 -0.01458 0.00000 -0.09763 -0.09722 0.94348 Item Value Threshold Converged? Maximum Force 0.108334 0.000450 NO RMS Force 0.025089 0.000300 NO Maximum Displacement 0.106026 0.001800 NO RMS Displacement 0.049759 0.001200 NO Predicted change in Energy=-4.657529D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.554431 -0.492701 0.000000 2 6 0 0.831675 1.782921 -0.032786 3 6 0 -0.322794 0.982715 0.032784 4 1 0 0.883477 2.520661 -0.857377 5 1 0 -1.031790 1.193122 0.857374 6 6 0 0.143050 -0.461401 0.020024 7 8 0 -0.494467 -1.501864 0.002422 8 6 0 2.020448 0.839892 -0.020024 9 8 0 3.218469 1.071706 -0.002421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.387866 0.000000 3 C 2.387865 1.406210 0.000000 4 H 3.204001 1.107653 2.147732 0.000000 5 H 3.204001 2.147731 1.107653 2.893264 0.000000 6 C 1.411870 2.348185 1.517447 3.195427 2.195188 7 O 2.283944 3.542556 2.490688 4.338051 2.877952 8 C 1.411869 1.517448 2.348185 2.195188 3.195427 9 O 2.283943 2.490689 3.542556 2.877952 4.338051 6 7 8 9 6 C 0.000000 7 O 1.220370 0.000000 8 C 2.284642 3.436440 0.000000 9 O 3.436440 4.517652 1.220370 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.969267 0.000001 2 6 0 0.702944 -1.312739 0.015062 3 6 0 -0.702944 -1.312738 -0.015062 4 1 0 1.186434 -1.889558 0.827719 5 1 0 -1.186434 -1.889558 -0.827718 6 6 0 -1.142287 0.139521 0.008786 7 8 0 -2.258167 0.631475 0.054543 8 6 0 1.142287 0.139520 -0.008786 9 8 0 2.258168 0.631475 -0.054544 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4685702 2.3994610 1.7681725 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.3937518811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "D:\Transition states\DielsAlder2\Maleicam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000535 0.000000 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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(RAM1) = -0.519864913554E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 30 NOA= 18 NOB= 18 NVA= 12 NVB= 12 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=873303. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=4.52D-01 Max=3.64D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=5.28D-02 Max=2.47D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=1.23D-02 Max=1.08D-01 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=2.24D-03 Max=1.04D-02 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=3.49D-04 Max=1.50D-03 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=4.99D-05 Max=2.49D-04 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=7.57D-06 Max=3.73D-05 NDo= 30 LinEq1: Iter= 7 NonCon= 30 RMS=9.64D-07 Max=4.83D-06 NDo= 30 LinEq1: Iter= 8 NonCon= 24 RMS=1.34D-07 Max=7.42D-07 NDo= 30 LinEq1: Iter= 9 NonCon= 3 RMS=1.57D-08 Max=6.11D-08 NDo= 30 LinEq1: Iter= 10 NonCon= 0 RMS=2.16D-09 Max=1.15D-08 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 44.77 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001085682 0.001566241 0.000000025 2 6 -0.026700619 -0.049898942 -0.063591285 3 6 0.056095440 0.007490829 0.063591315 4 1 0.002987304 0.024408019 0.028176704 5 1 -0.023903905 0.005768621 -0.028176723 6 6 -0.005724629 0.009701526 0.001051262 7 8 0.013954248 0.003897154 -0.000312991 8 6 -0.007075549 0.008765437 -0.001051284 9 8 -0.008546607 -0.011698884 0.000312978 ------------------------------------------------------------------- Cartesian Forces: Max 0.063591315 RMS 0.025798501 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030171543 RMS 0.011721899 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 Second derivative matrix not updated -- analytic derivatives used. DE= -4.42D-02 DEPred=-4.66D-02 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 5.0454D-01 1.3393D+00 Trust test= 9.49D-01 RLast= 4.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00822 0.00843 0.02688 0.04124 0.04200 Eigenvalues --- 0.04943 0.06028 0.06381 0.11758 0.15771 Eigenvalues --- 0.23920 0.27591 0.29357 0.32894 0.34992 Eigenvalues --- 0.36915 0.38073 0.45409 0.62892 1.15816 Eigenvalues --- 1.16962 RFO step: Lambda=-1.94777979D-02 EMin= 8.21863460D-03 Quintic linear search produced a step of 0.79880. Iteration 1 RMS(Cart)= 0.06940235 RMS(Int)= 0.05218410 Iteration 2 RMS(Cart)= 0.03569441 RMS(Int)= 0.01081336 Iteration 3 RMS(Cart)= 0.00157669 RMS(Int)= 0.01067456 Iteration 4 RMS(Cart)= 0.00000553 RMS(Int)= 0.01067456 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.01067456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66805 -0.01417 -0.02793 0.01516 -0.01753 2.65051 R2 2.66805 -0.01417 -0.02793 0.01516 -0.01753 2.65051 R3 2.65735 -0.03017 -0.17563 0.04499 -0.12436 2.53299 R4 2.09316 -0.00458 -0.01496 -0.01178 -0.02674 2.06642 R5 2.86756 -0.00637 -0.01134 -0.01236 -0.02205 2.84551 R6 2.09316 -0.00458 -0.01496 -0.01178 -0.02674 2.06642 R7 2.86756 -0.00637 -0.01134 -0.01236 -0.02205 2.84551 R8 2.30616 -0.01061 -0.01049 0.00270 -0.00779 2.29837 R9 2.30616 -0.01061 -0.01049 0.00270 -0.00779 2.29837 A1 1.88518 -0.00744 -0.03531 0.01524 -0.02256 1.86262 A2 2.03993 0.01556 0.08134 0.10131 0.16216 2.20210 A3 1.86411 -0.00025 0.01452 0.00220 0.01305 1.87716 A4 1.96442 0.00496 0.02574 0.07048 0.06042 2.02484 A5 2.03993 0.01556 0.08134 0.10131 0.16216 2.20210 A6 1.86411 -0.00025 0.01452 0.00220 0.01305 1.87716 A7 1.96442 0.00496 0.02574 0.07048 0.06042 2.02485 A8 1.90509 0.00376 0.00266 -0.00933 -0.00254 1.90255 A9 2.09799 -0.01335 -0.03825 -0.00638 -0.04687 2.05112 A10 2.27987 0.00954 0.03540 0.01511 0.04775 2.32762 A11 1.90509 0.00376 0.00266 -0.00933 -0.00254 1.90255 A12 2.09799 -0.01335 -0.03825 -0.00638 -0.04687 2.05112 A13 2.27987 0.00954 0.03540 0.01511 0.04775 2.32762 D1 -0.01428 -0.00245 -0.01141 0.00576 -0.00667 -0.02095 D2 3.10634 -0.00481 -0.02816 -0.02092 -0.04291 3.06343 D3 -0.01428 -0.00245 -0.01141 0.00576 -0.00667 -0.02095 D4 3.10634 -0.00481 -0.02816 -0.02092 -0.04291 3.06342 D5 -1.89470 0.02873 0.15530 0.36746 0.54167 -1.35302 D6 2.17135 0.01039 0.05936 0.19300 0.25884 2.43019 D7 2.17135 0.01039 0.05936 0.19300 0.25884 2.43019 D8 -0.04579 -0.00795 -0.03658 0.01854 -0.02399 -0.06977 D9 0.03918 0.00701 0.03130 -0.01641 0.02061 0.05979 D10 -3.07853 0.01008 0.05037 0.01436 0.06655 -3.01198 D11 -2.22199 -0.01680 -0.09674 -0.20250 -0.29220 -2.51419 D12 0.94348 -0.01373 -0.07766 -0.17172 -0.24627 0.69722 D13 0.03918 0.00701 0.03130 -0.01641 0.02061 0.05979 D14 -3.07853 0.01008 0.05037 0.01436 0.06655 -3.01198 D15 -2.22199 -0.01680 -0.09674 -0.20250 -0.29220 -2.51419 D16 0.94348 -0.01373 -0.07766 -0.17172 -0.24627 0.69722 Item Value Threshold Converged? Maximum Force 0.030172 0.000450 NO RMS Force 0.011722 0.000300 NO Maximum Displacement 0.297900 0.001800 NO RMS Displacement 0.101389 0.001200 NO Predicted change in Energy=-3.965862D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.563325 -0.505533 0.000000 2 6 0 0.816322 1.740909 -0.076777 3 6 0 -0.278066 0.982348 0.076775 4 1 0 0.899097 2.635791 -0.699735 5 1 0 -1.145079 1.218901 0.699732 6 6 0 0.163800 -0.457136 0.079052 7 8 0 -0.436411 -1.514941 0.071784 8 6 0 2.009173 0.821959 -0.079052 9 8 0 3.210339 1.012754 -0.071783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.368630 0.000000 3 C 2.368630 1.340402 0.000000 4 H 3.286145 1.093501 2.173144 0.000000 5 H 3.286145 2.173144 1.093501 2.853899 0.000000 6 C 1.402592 2.298145 1.505778 3.273129 2.215289 7 O 2.241206 3.491700 2.502309 4.428025 2.893168 8 C 1.402592 1.505778 2.298145 2.215289 3.273129 9 O 2.241206 2.502310 3.491700 2.893168 4.428025 6 7 8 9 6 C 0.000000 7 O 1.216247 0.000000 8 C 2.250885 3.385961 0.000000 9 O 3.385961 4.439442 1.216247 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.963605 0.000000 2 6 0 0.669148 -1.308231 0.037545 3 6 0 -0.669148 -1.308231 -0.037545 4 1 0 1.282552 -1.996558 0.625496 5 1 0 -1.282552 -1.996558 -0.625496 6 6 0 -1.125368 0.126561 -0.012988 7 8 0 -2.218947 0.654020 0.058624 8 6 0 1.125368 0.126561 0.012988 9 8 0 2.218947 0.654020 -0.058624 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4138954 2.4907514 1.8058994 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.3340962807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "D:\Transition states\DielsAlder2\Maleicam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001557 0.000000 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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(RAM1) = -0.911490590279E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 30 NOA= 18 NOB= 18 NVA= 12 NVB= 12 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=873303. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=4.20D-01 Max=3.31D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=4.26D-02 Max=2.22D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=6.43D-03 Max=5.34D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.36D-03 Max=8.00D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=2.12D-04 Max=9.46D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=2.86D-05 Max=1.53D-04 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=4.77D-06 Max=2.45D-05 NDo= 30 LinEq1: Iter= 7 NonCon= 30 RMS=6.16D-07 Max=2.97D-06 NDo= 30 LinEq1: Iter= 8 NonCon= 20 RMS=8.31D-08 Max=4.33D-07 NDo= 30 LinEq1: Iter= 9 NonCon= 1 RMS=1.05D-08 Max=4.15D-08 NDo= 30 LinEq1: Iter= 10 NonCon= 0 RMS=1.37D-09 Max=7.47D-09 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 42.01 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001851984 -0.002671868 0.000000012 2 6 0.017019535 -0.001692373 -0.048685064 3 6 -0.004388412 -0.016530740 0.048685068 4 1 0.001411214 0.016884154 0.021088463 5 1 -0.016305454 0.004604011 -0.021088474 6 6 -0.007136291 -0.002839975 -0.000686252 7 8 0.000355495 -0.002299135 0.001707691 8 6 0.005163816 0.005685694 0.000686249 9 8 0.002028113 -0.001139769 -0.001707694 ------------------------------------------------------------------- Cartesian Forces: Max 0.048685068 RMS 0.016026891 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028877940 RMS 0.007391567 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 Second derivative matrix not updated -- analytic derivatives used. DE= -3.92D-02 DEPred=-3.97D-02 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 9.07D-01 DXNew= 8.4853D-01 2.7197D+00 Trust test= 9.87D-01 RLast= 9.07D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00922 0.00986 0.02514 0.03638 0.04358 Eigenvalues --- 0.05512 0.06840 0.07371 0.12658 0.16768 Eigenvalues --- 0.24387 0.29543 0.32216 0.35617 0.37553 Eigenvalues --- 0.40460 0.41507 0.52691 0.79338 1.19550 Eigenvalues --- 1.20854 RFO step: Lambda=-1.60340518D-02 EMin= 9.22172111D-03 Quartic linear search produced a step of 0.77337. Iteration 1 RMS(Cart)= 0.07135878 RMS(Int)= 0.09593111 Iteration 2 RMS(Cart)= 0.05300380 RMS(Int)= 0.02578006 Iteration 3 RMS(Cart)= 0.01185690 RMS(Int)= 0.01572683 Iteration 4 RMS(Cart)= 0.00032607 RMS(Int)= 0.01572365 Iteration 5 RMS(Cart)= 0.00000370 RMS(Int)= 0.01572365 Iteration 6 RMS(Cart)= 0.00000010 RMS(Int)= 0.01572365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65051 0.00604 -0.01356 0.02555 0.00394 2.65445 R2 2.65051 0.00604 -0.01356 0.02555 0.00394 2.65445 R3 2.53299 0.02888 -0.09618 0.08850 0.00253 2.53552 R4 2.06642 0.00191 -0.02068 0.00983 -0.01086 2.05556 R5 2.84551 0.00264 -0.01705 -0.00146 -0.01553 2.82998 R6 2.06642 0.00191 -0.02068 0.00983 -0.01086 2.05556 R7 2.84551 0.00264 -0.01705 -0.00146 -0.01553 2.82998 R8 2.29837 0.00181 -0.00603 0.00605 0.00003 2.29840 R9 2.29837 0.00181 -0.00603 0.00605 0.00003 2.29840 A1 1.86262 0.00629 -0.01745 0.02789 0.00625 1.86887 A2 2.20210 0.00713 0.12541 -0.01273 0.07184 2.27393 A3 1.87716 -0.00207 0.01009 0.00073 0.00480 1.88196 A4 2.02484 0.00236 0.04673 0.06711 0.06489 2.08974 A5 2.20210 0.00713 0.12541 -0.01273 0.07184 2.27393 A6 1.87716 -0.00207 0.01009 0.00073 0.00480 1.88196 A7 2.02485 0.00236 0.04673 0.06711 0.06489 2.08974 A8 1.90255 -0.00121 -0.00196 -0.01259 -0.00700 1.89556 A9 2.05112 -0.00118 -0.03625 0.02535 -0.01459 2.03654 A10 2.32762 0.00234 0.03693 -0.01165 0.02114 2.34876 A11 1.90255 -0.00121 -0.00196 -0.01259 -0.00700 1.89556 A12 2.05112 -0.00118 -0.03625 0.02535 -0.01459 2.03654 A13 2.32762 0.00234 0.03693 -0.01165 0.02114 2.34876 D1 -0.02095 -0.00125 -0.00516 0.01555 0.00906 -0.01188 D2 3.06343 -0.00200 -0.03319 0.03179 0.00361 3.06704 D3 -0.02095 -0.00125 -0.00516 0.01555 0.00906 -0.01188 D4 3.06342 -0.00200 -0.03319 0.03179 0.00362 3.06704 D5 -1.35302 0.02022 0.41891 0.27841 0.71487 -0.63816 D6 2.43019 0.00828 0.20018 0.16547 0.37240 2.80259 D7 2.43019 0.00828 0.20018 0.16547 0.37240 2.80259 D8 -0.06977 -0.00366 -0.01855 0.05253 0.02993 -0.03985 D9 0.05979 0.00300 0.01594 -0.04608 -0.02596 0.03383 D10 -3.01198 0.00411 0.05146 -0.06761 -0.01714 -3.02913 D11 -2.51419 -0.00978 -0.22598 -0.11565 -0.33169 -2.84588 D12 0.69722 -0.00867 -0.19046 -0.13718 -0.32287 0.37435 D13 0.05979 0.00300 0.01594 -0.04608 -0.02596 0.03383 D14 -3.01198 0.00411 0.05146 -0.06761 -0.01714 -3.02913 D15 -2.51419 -0.00978 -0.22598 -0.11565 -0.33169 -2.84588 D16 0.69722 -0.00867 -0.19046 -0.13718 -0.32287 0.37434 Item Value Threshold Converged? Maximum Force 0.028878 0.000450 NO RMS Force 0.007392 0.000300 NO Maximum Displacement 0.448561 0.001800 NO RMS Displacement 0.129690 0.001200 NO Predicted change in Energy=-2.317568D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.569913 -0.515037 0.000000 2 6 0 0.827590 1.720397 -0.100072 3 6 0 -0.262814 0.964599 0.100070 4 1 0 0.918455 2.742012 -0.462366 5 1 0 -1.251337 1.238052 0.462363 6 6 0 0.173077 -0.467552 0.140379 7 8 0 -0.407029 -1.535176 0.194674 8 6 0 2.015671 0.809616 -0.140379 9 8 0 3.218975 0.978139 -0.194673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.357589 0.000000 3 C 2.357589 1.341740 0.000000 4 H 3.353588 1.087755 2.207018 0.000000 5 H 3.353588 2.207018 1.087755 2.797324 0.000000 6 C 1.404675 2.296372 1.497559 3.349656 2.245376 7 O 2.233133 3.494268 2.505718 4.525809 2.911238 8 C 1.404675 1.497559 2.296372 2.245376 3.349656 9 O 2.233133 2.505718 3.494268 2.911238 4.525809 6 7 8 9 6 C 0.000000 7 O 1.216261 0.000000 8 C 2.259455 3.388183 0.000000 9 O 3.388183 4.429024 1.216261 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.956782 0.000000 2 6 0 0.670224 -1.303341 0.029444 3 6 0 -0.670224 -1.303341 -0.029444 4 1 0 1.361481 -2.091217 0.320352 5 1 0 -1.361481 -2.091217 -0.320352 6 6 0 -1.129529 0.122020 -0.021192 7 8 0 -2.214161 0.669002 0.039415 8 6 0 1.129529 0.122020 0.021192 9 8 0 2.214161 0.669002 -0.039416 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3963646 2.4987135 1.8004422 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.2963562347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "D:\Transition states\DielsAlder2\Maleicam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000772 0.000000 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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(RAM1) = -0.114958294136 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 30 NOA= 18 NOB= 18 NVA= 12 NVB= 12 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=873303. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=4.15D-01 Max=3.26D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=4.02D-02 Max=1.73D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=6.64D-03 Max=6.05D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-03 Max=8.49D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.89D-04 Max=8.42D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=2.33D-05 Max=1.26D-04 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=3.86D-06 Max=2.20D-05 NDo= 30 LinEq1: Iter= 7 NonCon= 30 RMS=5.17D-07 Max=2.30D-06 NDo= 30 LinEq1: Iter= 8 NonCon= 20 RMS=7.34D-08 Max=2.91D-07 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.13D-09 Max=3.67D-08 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.31 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001596084 -0.002302683 0.000000001 2 6 0.006815084 0.001672030 -0.024214414 3 6 -0.003957475 -0.005794806 0.024214403 4 1 0.000355924 0.007006359 0.010827846 5 1 -0.006685604 0.002125604 -0.010827844 6 6 -0.003712399 -0.004382660 -0.003499664 7 8 -0.001762815 -0.001415800 0.002723321 8 6 0.005406795 0.001938147 0.003499678 9 8 0.001944406 0.001153808 -0.002723327 ------------------------------------------------------------------- Cartesian Forces: Max 0.024214414 RMS 0.007998738 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013952885 RMS 0.003709830 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 Second derivative matrix not updated -- analytic derivatives used. DE= -2.38D-02 DEPred=-2.32D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.11D+00 DXNew= 1.4270D+00 3.3419D+00 Trust test= 1.03D+00 RLast= 1.11D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00932 0.01026 0.02199 0.02922 0.04423 Eigenvalues --- 0.05506 0.08393 0.08960 0.12613 0.16948 Eigenvalues --- 0.24235 0.29858 0.33347 0.36679 0.38585 Eigenvalues --- 0.40566 0.42731 0.52768 0.79579 1.19742 Eigenvalues --- 1.21068 RFO step: Lambda=-2.23212735D-03 EMin= 9.32194020D-03 Quartic linear search produced a step of 0.84224. Iteration 1 RMS(Cart)= 0.09068233 RMS(Int)= 0.09137991 Iteration 2 RMS(Cart)= 0.04816281 RMS(Int)= 0.02266165 Iteration 3 RMS(Cart)= 0.00879893 RMS(Int)= 0.01213108 Iteration 4 RMS(Cart)= 0.00023692 RMS(Int)= 0.01212731 Iteration 5 RMS(Cart)= 0.00000186 RMS(Int)= 0.01212731 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.01212731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65445 0.00594 0.00332 0.00763 0.00462 2.65907 R2 2.65445 0.00594 0.00332 0.00763 0.00462 2.65907 R3 2.53552 0.01395 0.00213 0.00096 0.01098 2.54650 R4 2.05556 0.00300 -0.00914 0.01050 0.00136 2.05692 R5 2.82998 0.00333 -0.01308 0.00452 -0.00616 2.82381 R6 2.05556 0.00300 -0.00914 0.01050 0.00136 2.05692 R7 2.82998 0.00333 -0.01308 0.00452 -0.00616 2.82381 R8 2.29840 0.00221 0.00002 0.00004 0.00006 2.29846 R9 2.29840 0.00221 0.00002 0.00004 0.00006 2.29846 A1 1.86887 0.00352 0.00526 0.00543 0.00746 1.87633 A2 2.27393 0.00025 0.06051 -0.03550 -0.01105 2.26288 A3 1.88196 -0.00018 0.00404 0.00385 0.00224 1.88420 A4 2.08974 0.00129 0.05466 0.02733 0.04613 2.13587 A5 2.27393 0.00025 0.06051 -0.03550 -0.01105 2.26288 A6 1.88196 -0.00018 0.00404 0.00385 0.00224 1.88420 A7 2.08974 0.00129 0.05466 0.02733 0.04613 2.13587 A8 1.89556 -0.00161 -0.00589 -0.00538 -0.00596 1.88960 A9 2.03654 0.00187 -0.01228 0.01927 0.00324 2.03978 A10 2.34876 -0.00020 0.01780 -0.00903 0.00504 2.35380 A11 1.89556 -0.00161 -0.00589 -0.00538 -0.00596 1.88960 A12 2.03654 0.00187 -0.01228 0.01927 0.00324 2.03978 A13 2.34876 -0.00020 0.01780 -0.00903 0.00504 2.35380 D1 -0.01188 -0.00052 0.00763 0.01602 0.02361 0.01173 D2 3.06704 0.00025 0.00304 0.08072 0.08251 -3.13363 D3 -0.01188 -0.00052 0.00763 0.01602 0.02361 0.01173 D4 3.06704 0.00025 0.00304 0.08072 0.08251 -3.13364 D5 -0.63816 0.00925 0.60209 0.03274 0.63098 -0.00718 D6 2.80259 0.00378 0.31365 0.04308 0.35513 -3.12546 D7 2.80259 0.00378 0.31365 0.04308 0.35513 -3.12546 D8 -0.03985 -0.00169 0.02521 0.05343 0.07929 0.03944 D9 0.03383 0.00136 -0.02187 -0.04552 -0.06709 -0.03326 D10 -3.02913 0.00031 -0.01444 -0.12822 -0.14098 3.11308 D11 -2.84588 -0.00325 -0.27936 -0.02428 -0.30772 3.12958 D12 0.37435 -0.00430 -0.27193 -0.10698 -0.38161 -0.00726 D13 0.03383 0.00136 -0.02186 -0.04552 -0.06709 -0.03326 D14 -3.02913 0.00031 -0.01444 -0.12822 -0.14097 3.11308 D15 -2.84588 -0.00325 -0.27936 -0.02428 -0.30772 3.12958 D16 0.37434 -0.00430 -0.27193 -0.10698 -0.38161 -0.00726 Item Value Threshold Converged? Maximum Force 0.013953 0.000450 NO RMS Force 0.003710 0.000300 NO Maximum Displacement 0.528092 0.001800 NO RMS Displacement 0.142793 0.001200 NO Predicted change in Energy=-6.606477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.573438 -0.520123 0.000001 2 6 0 0.838796 1.712236 -0.088597 3 6 0 -0.259105 0.951242 0.088595 4 1 0 0.926990 2.793023 -0.182912 5 1 0 -1.302098 1.247961 0.182909 6 6 0 0.178222 -0.474893 0.176957 7 8 0 -0.388088 -1.536539 0.354652 8 6 0 2.020739 0.802221 -0.176957 9 8 0 3.213605 0.959924 -0.354651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.351803 0.000000 3 C 2.351803 1.347552 0.000000 4 H 3.380575 1.088473 2.207418 0.000000 5 H 3.380575 2.207418 1.088473 2.736764 0.000000 6 C 1.407120 2.300090 1.494297 3.371859 2.271478 7 O 2.237513 3.500893 2.505290 4.556700 2.935703 8 C 1.407120 1.494297 2.300090 2.271478 3.371859 9 O 2.237513 2.505290 3.500893 2.935703 4.556700 6 7 8 9 6 C 0.000000 7 O 1.216295 0.000000 8 C 2.269614 3.399243 0.000000 9 O 3.399243 4.439328 1.216295 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.954358 0.000000 2 6 0 0.673556 -1.298863 -0.017214 3 6 0 -0.673556 -1.298863 0.017214 4 1 0 1.368009 -2.136891 -0.031954 5 1 0 -1.368009 -2.136891 0.031954 6 6 0 -1.134806 0.122372 0.000964 7 8 0 -2.219654 0.672300 -0.006749 8 6 0 1.134806 0.122372 -0.000964 9 8 0 2.219654 0.672300 0.006749 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4046745 2.4872555 1.7916538 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.1476412953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "D:\Transition states\DielsAlder2\Maleicam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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(RAM1) = -0.121660126393 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 30 NOA= 18 NOB= 18 NVA= 12 NVB= 12 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=873303. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=4.15D-01 Max=4.29D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=4.00D-02 Max=2.23D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=6.70D-03 Max=6.19D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-03 Max=9.65D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.83D-04 Max=8.14D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.84D-05 Max=9.09D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=2.07D-06 Max=1.01D-05 NDo= 30 LinEq1: Iter= 7 NonCon= 28 RMS=2.79D-07 Max=1.24D-06 NDo= 30 LinEq1: Iter= 8 NonCon= 9 RMS=4.64D-08 Max=3.13D-07 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=7.51D-09 Max=3.90D-08 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.32 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001524073 -0.002198814 0.000000000 2 6 -0.000736336 0.001661959 -0.003282878 3 6 -0.001297835 0.001272756 0.003282868 4 1 0.001249540 0.001506009 -0.000180455 5 1 -0.001848744 -0.000641519 0.000180460 6 6 -0.002022346 -0.002434437 -0.001846783 7 8 -0.000951622 -0.000811572 0.000451169 8 6 0.002989342 0.001039348 0.001846789 9 8 0.001093927 0.000606268 -0.000451170 ------------------------------------------------------------------- Cartesian Forces: Max 0.003282878 RMS 0.001649177 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003873759 RMS 0.001357028 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 Second derivative matrix not updated -- analytic derivatives used. DE= -6.70D-03 DEPred=-6.61D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.10D+00 DXNew= 2.4000D+00 3.2942D+00 Trust test= 1.01D+00 RLast= 1.10D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00923 0.01023 0.02106 0.02690 0.04428 Eigenvalues --- 0.05456 0.09084 0.09574 0.12413 0.16856 Eigenvalues --- 0.24043 0.29842 0.33557 0.36611 0.38476 Eigenvalues --- 0.40093 0.42647 0.52274 0.78233 1.19429 Eigenvalues --- 1.20737 RFO step: Lambda=-3.21317320D-04 EMin= 9.22552182D-03 Quintic linear search produced a step of -0.02218. Iteration 1 RMS(Cart)= 0.01579400 RMS(Int)= 0.00025210 Iteration 2 RMS(Cart)= 0.00019307 RMS(Int)= 0.00019616 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00019616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65907 0.00309 -0.00010 0.00401 0.00399 2.66306 R2 2.65907 0.00309 -0.00010 0.00401 0.00399 2.66306 R3 2.54650 0.00387 -0.00024 0.00245 0.00211 2.54861 R4 2.05692 0.00161 -0.00003 0.00387 0.00384 2.06075 R5 2.82381 0.00255 0.00014 0.00574 0.00585 2.82966 R6 2.05692 0.00161 -0.00003 0.00387 0.00384 2.06075 R7 2.82381 0.00255 0.00014 0.00574 0.00585 2.82966 R8 2.29846 0.00122 0.00000 0.00041 0.00041 2.29888 R9 2.29846 0.00122 0.00000 0.00041 0.00041 2.29888 A1 1.87633 0.00054 -0.00017 0.00030 0.00006 1.87639 A2 2.26288 0.00112 0.00025 0.01202 0.01260 2.27548 A3 1.88420 0.00009 -0.00005 0.00063 0.00039 1.88459 A4 2.13587 -0.00119 -0.00102 -0.01207 -0.01276 2.12312 A5 2.26288 0.00112 0.00025 0.01202 0.01260 2.27548 A6 1.88420 0.00009 -0.00005 0.00063 0.00039 1.88459 A7 2.13587 -0.00119 -0.00102 -0.01207 -0.01276 2.12312 A8 1.88960 -0.00033 0.00013 0.00002 0.00001 1.88960 A9 2.03978 0.00071 -0.00007 0.00291 0.00293 2.04271 A10 2.35380 -0.00038 -0.00011 -0.00291 -0.00293 2.35087 A11 1.88960 -0.00033 0.00013 0.00002 0.00001 1.88960 A12 2.03978 0.00071 -0.00007 0.00291 0.00293 2.04271 A13 2.35380 -0.00038 -0.00011 -0.00291 -0.00293 2.35087 D1 0.01173 -0.00044 -0.00052 -0.01101 -0.01152 0.00020 D2 -3.13363 0.00027 -0.00183 -0.00584 -0.00752 -3.14116 D3 0.01173 -0.00044 -0.00052 -0.01101 -0.01152 0.00020 D4 -3.13364 0.00027 -0.00183 -0.00584 -0.00752 -3.14116 D5 -0.00718 0.00045 -0.01399 0.02044 0.00686 -0.00031 D6 -3.12546 -0.00051 -0.00788 -0.00827 -0.01594 -3.14141 D7 -3.12546 -0.00051 -0.00788 -0.00827 -0.01594 -3.14141 D8 0.03944 -0.00147 -0.00176 -0.03699 -0.03875 0.00069 D9 -0.03326 0.00126 0.00149 0.03119 0.03268 -0.00058 D10 3.11308 0.00036 0.00313 0.02466 0.02764 3.14073 D11 3.12958 0.00034 0.00682 0.00463 0.01188 3.14146 D12 -0.00726 -0.00055 0.00846 -0.00189 0.00684 -0.00042 D13 -0.03326 0.00126 0.00149 0.03119 0.03268 -0.00058 D14 3.11308 0.00036 0.00313 0.02466 0.02764 3.14073 D15 3.12958 0.00034 0.00682 0.00463 0.01188 3.14146 D16 -0.00726 -0.00055 0.00846 -0.00189 0.00684 -0.00042 Item Value Threshold Converged? Maximum Force 0.003874 0.000450 NO RMS Force 0.001357 0.000300 NO Maximum Displacement 0.049896 0.001800 NO RMS Displacement 0.015794 0.001200 NO Predicted change in Energy=-1.629532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.574287 -0.521348 0.000001 2 6 0 0.836090 1.713723 -0.102163 3 6 0 -0.259548 0.954297 0.102161 4 1 0 0.936697 2.794277 -0.209316 5 1 0 -1.306679 1.239312 0.209313 6 6 0 0.176393 -0.476495 0.172670 7 8 0 -0.394716 -1.537782 0.338226 8 6 0 2.022881 0.803373 -0.172670 9 8 0 3.217095 0.965694 -0.338225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356038 0.000000 3 C 2.356038 1.348666 0.000000 4 H 3.382854 1.090504 2.216652 0.000000 5 H 3.382854 2.216652 1.090504 2.761504 0.000000 6 C 1.409232 2.303864 1.497392 3.379634 2.268223 7 O 2.241542 3.504442 2.506882 4.564997 2.925841 8 C 1.409232 1.497392 2.303864 2.268223 3.379634 9 O 2.241542 2.506882 3.504442 2.925841 4.564997 6 7 8 9 6 C 0.000000 7 O 1.216513 0.000000 8 C 2.273068 3.403938 0.000000 9 O 3.403938 4.446365 1.216513 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.956909 0.000000 2 6 0 0.674333 -1.300566 -0.000375 3 6 0 -0.674333 -1.300566 0.000375 4 1 0 1.380752 -2.131331 -0.000638 5 1 0 -1.380752 -2.131331 0.000638 6 6 0 -1.136534 0.123706 0.000143 7 8 0 -2.223183 0.670607 -0.000190 8 6 0 1.136534 0.123706 -0.000143 9 8 0 2.223183 0.670607 0.000190 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3996568 2.4789489 1.7868146 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0220885392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "D:\Transition states\DielsAlder2\Maleicam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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(RAM1) = -0.121824203452 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 30 NOA= 18 NOB= 18 NVA= 12 NVB= 12 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=873303. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=4.16D-01 Max=4.35D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=4.01D-02 Max=2.26D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=6.66D-03 Max=6.14D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-03 Max=9.65D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.83D-04 Max=8.33D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.84D-05 Max=9.00D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=2.01D-06 Max=1.04D-05 NDo= 30 LinEq1: Iter= 7 NonCon= 28 RMS=2.67D-07 Max=1.21D-06 NDo= 30 LinEq1: Iter= 8 NonCon= 8 RMS=3.13D-08 Max=1.95D-07 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=4.35D-09 Max=2.40D-08 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.41 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000008219 -0.000011851 0.000000004 2 6 0.000008730 0.000049241 -0.000058253 3 6 -0.000049173 0.000009107 0.000058253 4 1 -0.000005525 0.000004158 0.000005933 5 1 -0.000001954 0.000006633 -0.000005932 6 6 -0.000001081 -0.000053893 0.000000418 7 8 0.000002814 0.000012692 -0.000011758 8 6 0.000050845 -0.000017908 -0.000000419 9 8 -0.000012874 0.000001821 0.000011755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058253 RMS 0.000026239 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000045865 RMS 0.000014877 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 Second derivative matrix not updated -- analytic derivatives used. DE= -1.64D-04 DEPred=-1.63D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.54D-02 DXNew= 4.0363D+00 2.5610D-01 Trust test= 1.01D+00 RLast= 8.54D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00916 0.01018 0.02073 0.02678 0.04407 Eigenvalues --- 0.05435 0.09037 0.09530 0.12230 0.16717 Eigenvalues --- 0.23839 0.29601 0.32998 0.36222 0.38113 Eigenvalues --- 0.39432 0.42067 0.51543 0.77587 1.19067 Eigenvalues --- 1.20357 RFO step: Lambda=-4.44436817D-08 EMin= 9.16334981D-03 Quintic linear search produced a step of 0.01039. Iteration 1 RMS(Cart)= 0.00031588 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66306 0.00002 0.00004 -0.00003 0.00001 2.66307 R2 2.66306 0.00002 0.00004 -0.00003 0.00001 2.66307 R3 2.54861 0.00005 0.00002 0.00003 0.00006 2.54867 R4 2.06075 0.00000 0.00004 -0.00004 0.00000 2.06075 R5 2.82966 0.00004 0.00006 0.00002 0.00009 2.82975 R6 2.06075 0.00000 0.00004 -0.00004 0.00000 2.06075 R7 2.82966 0.00004 0.00006 0.00002 0.00009 2.82975 R8 2.29888 -0.00001 0.00000 -0.00002 -0.00002 2.29886 R9 2.29888 -0.00001 0.00000 -0.00002 -0.00002 2.29886 A1 1.87639 0.00001 0.00000 0.00002 0.00002 1.87640 A2 2.27548 0.00000 0.00013 -0.00019 -0.00005 2.27542 A3 1.88459 -0.00001 0.00000 -0.00001 -0.00001 1.88458 A4 2.12312 0.00001 -0.00013 0.00020 0.00007 2.12318 A5 2.27548 0.00000 0.00013 -0.00019 -0.00005 2.27542 A6 1.88459 -0.00001 0.00000 -0.00001 -0.00001 1.88458 A7 2.12312 0.00001 -0.00013 0.00020 0.00007 2.12318 A8 1.88960 0.00000 0.00000 0.00001 0.00000 1.88961 A9 2.04271 0.00000 0.00003 -0.00001 0.00002 2.04274 A10 2.35087 0.00000 -0.00003 0.00000 -0.00003 2.35084 A11 1.88960 0.00000 0.00000 0.00001 0.00000 1.88961 A12 2.04271 0.00000 0.00003 -0.00001 0.00002 2.04274 A13 2.35087 0.00000 -0.00003 0.00000 -0.00003 2.35084 D1 0.00020 -0.00001 -0.00012 -0.00009 -0.00021 0.00000 D2 -3.14116 0.00000 -0.00008 -0.00036 -0.00044 3.14159 D3 0.00020 -0.00001 -0.00012 -0.00009 -0.00021 0.00000 D4 -3.14116 0.00000 -0.00008 -0.00036 -0.00044 3.14159 D5 -0.00031 0.00001 0.00007 0.00023 0.00031 -0.00001 D6 -3.14141 0.00000 -0.00017 -0.00003 -0.00019 3.14159 D7 -3.14141 0.00000 -0.00017 -0.00003 -0.00019 3.14159 D8 0.00069 -0.00002 -0.00040 -0.00029 -0.00069 0.00000 D9 -0.00058 0.00002 0.00034 0.00024 0.00058 0.00000 D10 3.14073 0.00001 0.00029 0.00059 0.00087 -3.14159 D11 3.14146 0.00000 0.00012 0.00001 0.00014 -3.14159 D12 -0.00042 0.00000 0.00007 0.00035 0.00043 0.00001 D13 -0.00058 0.00002 0.00034 0.00024 0.00058 0.00000 D14 3.14073 0.00001 0.00029 0.00059 0.00087 -3.14159 D15 3.14146 0.00000 0.00012 0.00001 0.00014 -3.14159 D16 -0.00042 0.00000 0.00007 0.00035 0.00043 0.00001 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000930 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-3.931781D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4092 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4092 -DE/DX = 0.0 ! ! R3 R(2,3) 1.3487 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4974 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0905 -DE/DX = 0.0 ! ! R7 R(3,6) 1.4974 -DE/DX = 0.0 ! ! R8 R(6,7) 1.2165 -DE/DX = 0.0 ! ! R9 R(8,9) 1.2165 -DE/DX = 0.0 ! ! A1 A(6,1,8) 107.5091 -DE/DX = 0.0 ! ! A2 A(3,2,4) 130.3753 -DE/DX = 0.0 ! ! A3 A(3,2,8) 107.9791 -DE/DX = 0.0 ! ! A4 A(4,2,8) 121.6456 -DE/DX = 0.0 ! ! A5 A(2,3,5) 130.3753 -DE/DX = 0.0 ! ! A6 A(2,3,6) 107.9791 -DE/DX = 0.0 ! ! A7 A(5,3,6) 121.6456 -DE/DX = 0.0 ! ! A8 A(1,6,3) 108.2663 -DE/DX = 0.0 ! ! A9 A(1,6,7) 117.0389 -DE/DX = 0.0 ! ! A10 A(3,6,7) 134.6948 -DE/DX = 0.0 ! ! A11 A(1,8,2) 108.2663 -DE/DX = 0.0 ! ! A12 A(1,8,9) 117.0389 -DE/DX = 0.0 ! ! A13 A(2,8,9) 134.6948 -DE/DX = 0.0 ! ! D1 D(8,1,6,3) 0.0117 -DE/DX = 0.0 ! ! D2 D(8,1,6,7) 180.0249 -DE/DX = 0.0 ! ! D3 D(6,1,8,2) 0.0117 -DE/DX = 0.0 ! ! D4 D(6,1,8,9) 180.0249 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) -0.018 -DE/DX = 0.0 ! ! D6 D(4,2,3,6) 180.0107 -DE/DX = 0.0 ! ! D7 D(8,2,3,5) 180.0107 -DE/DX = 0.0 ! ! D8 D(8,2,3,6) 0.0393 -DE/DX = 0.0 ! ! D9 D(3,2,8,1) -0.0332 -DE/DX = 0.0 ! ! D10 D(3,2,8,9) -180.0497 -DE/DX = 0.0 ! ! D11 D(4,2,8,1) -180.0075 -DE/DX = 0.0 ! ! D12 D(4,2,8,9) -0.024 -DE/DX = 0.0 ! ! D13 D(2,3,6,1) -0.0332 -DE/DX = 0.0 ! ! D14 D(2,3,6,7) -180.0497 -DE/DX = 0.0 ! ! D15 D(5,3,6,1) -180.0075 -DE/DX = 0.0 ! ! D16 D(5,3,6,7) -0.024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.574287 -0.521348 0.000001 2 6 0 0.836090 1.713723 -0.102163 3 6 0 -0.259548 0.954297 0.102161 4 1 0 0.936697 2.794277 -0.209316 5 1 0 -1.306679 1.239312 0.209313 6 6 0 0.176393 -0.476495 0.172670 7 8 0 -0.394716 -1.537782 0.338226 8 6 0 2.022881 0.803373 -0.172670 9 8 0 3.217095 0.965694 -0.338225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356038 0.000000 3 C 2.356038 1.348666 0.000000 4 H 3.382854 1.090504 2.216652 0.000000 5 H 3.382854 2.216652 1.090504 2.761504 0.000000 6 C 1.409232 2.303864 1.497392 3.379634 2.268223 7 O 2.241542 3.504442 2.506882 4.564997 2.925841 8 C 1.409232 1.497392 2.303864 2.268223 3.379634 9 O 2.241542 2.506882 3.504442 2.925841 4.564997 6 7 8 9 6 C 0.000000 7 O 1.216513 0.000000 8 C 2.273068 3.403938 0.000000 9 O 3.403938 4.446365 1.216513 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.956909 0.000000 2 6 0 0.674333 -1.300566 -0.000375 3 6 0 -0.674333 -1.300566 0.000375 4 1 0 1.380752 -2.131331 -0.000638 5 1 0 -1.380752 -2.131331 0.000638 6 6 0 -1.136534 0.123706 0.000143 7 8 0 -2.223183 0.670607 -0.000190 8 6 0 1.136534 0.123706 -0.000143 9 8 0 2.223183 0.670607 0.000190 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3996568 2.4789489 1.7868146 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56147 -1.46443 -1.39467 -1.28150 -0.99106 Alpha occ. eigenvalues -- -0.85099 -0.84154 -0.69442 -0.65605 -0.65401 Alpha occ. eigenvalues -- -0.61331 -0.57422 -0.56929 -0.56432 -0.47707 Alpha occ. eigenvalues -- -0.45213 -0.44339 -0.44187 Alpha virt. eigenvalues -- -0.05950 0.03456 0.03504 0.04416 0.06285 Alpha virt. eigenvalues -- 0.08131 0.11909 0.12557 0.13332 0.17667 Alpha virt. eigenvalues -- 0.20775 0.21025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.252238 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153106 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153106 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809181 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809181 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687677 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.223918 0.000000 0.000000 8 C 0.000000 3.687677 0.000000 9 O 0.000000 0.000000 6.223918 Mulliken charges: 1 1 O -0.252238 2 C -0.153106 3 C -0.153106 4 H 0.190819 5 H 0.190819 6 C 0.312323 7 O -0.223918 8 C 0.312323 9 O -0.223918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.252238 2 C 0.037713 3 C 0.037713 6 C 0.312323 7 O -0.223918 8 C 0.312323 9 O -0.223918 APT charges: 1 1 O -0.869081 2 C -0.227427 3 C -0.227427 4 H 0.204161 5 H 0.204161 6 C 1.146922 7 O -0.689112 8 C 1.146922 9 O -0.689112 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.869081 2 C -0.023266 3 C -0.023266 6 C 1.146922 7 O -0.689112 8 C 1.146922 9 O -0.689112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.5775 Z= 0.0000 Tot= 4.5775 N-N= 1.770220885392D+02 E-N=-3.014781636889D+02 KE=-2.375820691487D+01 Exact polarizability: 78.558 0.000 37.649 -0.007 0.000 8.027 Approx polarizability: 71.444 0.000 28.179 -0.006 0.000 6.096 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -4.7053 -3.1997 -2.2693 -0.0004 0.0209 0.0384 Low frequencies --- 155.6175 265.7268 382.7033 Diagonal vibrational polarizability: 11.9045979 7.3198635 5.1693514 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 -- 155.6175 265.7268 382.7033 Red. masses -- 15.8570 3.6767 13.5037 Frc consts -- 0.2262 0.1530 1.1653 IR Inten -- 1.0495 0.0000 23.8342 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.72 0.00 0.00 0.00 0.00 -0.30 0.00 2 6 0.00 0.00 0.04 0.00 0.00 0.27 0.02 -0.21 0.00 3 6 0.00 0.00 0.04 0.00 0.00 -0.27 -0.02 -0.21 0.00 4 1 0.00 0.00 -0.03 0.00 0.00 0.62 -0.03 -0.25 0.00 5 1 0.00 0.00 -0.03 0.00 0.00 -0.62 0.03 -0.25 0.00 6 6 0.00 0.00 0.11 0.00 0.00 -0.14 -0.01 -0.19 0.00 7 8 0.00 0.00 -0.47 0.00 0.00 0.14 0.31 0.47 0.00 8 6 0.00 0.00 0.11 0.00 0.00 0.14 0.01 -0.19 0.00 9 8 0.00 0.00 -0.47 0.00 0.00 -0.14 -0.31 0.47 0.00 4 5 6 A A A Frequencies -- 522.1420 597.8537 696.9632 Red. masses -- 6.3632 3.2327 11.6571 Frc consts -- 1.0221 0.6808 3.3363 IR Inten -- 12.1174 3.3038 0.0836 Atom AN X Y Z X Y Z X Y Z 1 8 0.21 0.00 0.00 0.00 0.00 0.16 0.00 0.40 0.00 2 6 -0.14 -0.16 0.00 0.00 0.00 0.02 -0.03 -0.12 0.00 3 6 -0.14 0.16 0.00 0.00 0.00 0.02 0.03 -0.12 0.00 4 1 -0.39 -0.37 0.00 0.00 0.00 0.64 0.28 0.15 0.01 5 1 -0.39 0.37 0.00 0.00 0.00 0.64 -0.28 0.15 -0.01 6 6 0.15 0.23 0.00 0.00 0.00 -0.28 0.38 0.02 0.01 7 8 -0.09 -0.25 0.00 0.00 0.00 0.07 0.37 -0.14 0.00 8 6 0.15 -0.23 0.00 0.00 0.00 -0.28 -0.38 0.02 -0.01 9 8 -0.09 0.25 0.00 0.00 0.00 0.07 -0.37 -0.14 0.00 7 8 9 A A A Frequencies -- 703.8153 761.3612 912.8959 Red. masses -- 3.6159 8.2797 1.5785 Frc consts -- 1.0553 2.8278 0.7750 IR Inten -- 0.0000 9.4802 116.2618 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.04 2 6 0.00 0.00 0.10 0.37 -0.21 0.00 0.00 0.00 0.12 3 6 0.00 0.00 -0.10 0.37 0.21 0.00 0.00 0.00 0.12 4 1 0.00 0.00 0.62 0.39 -0.20 0.00 0.00 0.00 -0.69 5 1 0.00 0.00 -0.62 0.39 0.20 0.00 0.00 0.00 -0.69 6 6 0.00 0.00 0.32 -0.09 0.24 0.00 0.00 0.00 -0.11 7 8 0.00 0.00 -0.08 -0.21 0.12 0.00 0.00 0.00 0.02 8 6 0.00 0.00 -0.32 -0.09 -0.24 0.00 0.00 0.00 -0.11 9 8 0.00 0.00 0.08 -0.21 -0.12 0.00 0.00 0.00 0.02 10 11 12 A A A Frequencies -- 976.9425 1051.7536 1086.2953 Red. masses -- 1.6991 2.3602 4.6506 Frc consts -- 0.9555 1.5382 3.2333 IR Inten -- 0.0000 22.5166 0.7753 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.20 0.00 0.00 0.00 -0.19 0.00 2 6 0.00 0.00 -0.17 -0.04 0.13 0.00 -0.01 0.31 0.00 3 6 0.00 0.00 0.17 -0.04 -0.13 0.00 0.01 0.31 0.00 4 1 0.00 0.00 0.68 0.42 0.52 0.00 -0.57 -0.16 0.00 5 1 0.00 0.00 -0.68 0.42 -0.52 0.00 0.57 -0.16 0.00 6 6 0.00 0.00 -0.06 -0.03 0.07 0.00 0.06 -0.08 0.00 7 8 0.00 0.00 0.01 -0.08 0.01 0.00 0.14 -0.08 0.00 8 6 0.00 0.00 0.06 -0.03 -0.07 0.00 -0.06 -0.08 0.00 9 8 0.00 0.00 -0.01 -0.08 -0.01 0.00 -0.14 -0.08 0.00 13 14 15 A A A Frequencies -- 1098.1191 1199.0569 1300.8764 Red. masses -- 1.2413 5.0837 2.4869 Frc consts -- 0.8819 4.3063 2.4796 IR Inten -- 19.1499 274.5118 0.3298 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.11 0.00 0.36 0.00 0.00 -0.01 0.00 0.00 2 6 0.01 0.04 0.00 0.06 -0.06 0.00 0.08 0.23 0.00 3 6 -0.01 0.04 0.00 0.06 0.06 0.00 0.08 -0.23 0.00 4 1 0.51 0.48 0.00 -0.39 -0.43 0.00 -0.57 -0.34 0.00 5 1 -0.51 0.48 0.00 -0.39 0.43 0.00 -0.57 0.34 0.00 6 6 0.02 0.01 0.00 -0.19 -0.22 0.00 0.03 0.08 0.00 7 8 0.02 -0.01 0.00 -0.06 0.01 0.00 -0.04 0.02 0.00 8 6 -0.02 0.01 0.00 -0.19 0.22 0.00 0.03 -0.08 0.00 9 8 -0.02 -0.01 0.00 -0.06 -0.01 0.00 -0.04 -0.02 0.00 16 17 18 A A A Frequencies -- 1383.8738 1771.8736 2113.2176 Red. masses -- 8.2052 8.1955 13.1810 Frc consts -- 9.2584 15.1597 34.6806 IR Inten -- 135.4819 3.7345 711.5655 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.35 0.00 0.00 0.01 0.00 0.01 0.00 0.00 2 6 0.02 0.13 0.00 0.57 0.03 0.00 -0.04 -0.04 0.00 3 6 -0.02 0.13 0.00 -0.57 0.03 0.00 -0.04 0.04 0.00 4 1 0.29 0.33 0.00 0.20 -0.36 0.00 0.01 0.03 0.00 5 1 -0.29 0.33 0.00 -0.20 -0.36 0.00 0.01 -0.03 0.00 6 6 -0.22 -0.42 0.00 0.03 0.01 0.00 0.50 -0.31 0.00 7 8 0.02 0.03 0.00 0.00 -0.01 0.00 -0.35 0.18 0.00 8 6 0.22 -0.42 0.00 -0.03 0.01 0.00 0.50 0.31 0.00 9 8 -0.02 0.03 0.00 0.00 -0.01 0.00 -0.35 -0.18 0.00 19 20 21 A A A Frequencies -- 2195.4673 3240.4077 3252.6907 Red. masses -- 12.8632 1.0817 1.0972 Frc consts -- 36.5303 6.6921 6.8392 IR Inten -- 50.3254 112.7887 107.7407 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.06 0.00 0.04 -0.04 0.00 0.04 -0.05 0.00 3 6 -0.02 -0.06 0.00 0.04 0.04 0.00 -0.04 -0.05 0.00 4 1 0.07 -0.04 0.00 -0.46 0.54 0.00 -0.46 0.54 0.00 5 1 -0.07 -0.04 0.00 -0.46 -0.54 0.00 0.46 0.54 0.00 6 6 -0.54 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.32 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.54 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.32 -0.16 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 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 282.00594 728.026791010.03269 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30713 0.11897 0.08575 Rotational constants (GHZ): 6.39966 2.47895 1.78681 Zero-point vibrational energy 153538.6 (Joules/Mol) 36.69661 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.90 382.32 550.62 751.24 860.18 (Kelvin) 1002.77 1012.63 1095.43 1313.45 1405.60 1513.24 1562.93 1579.95 1725.17 1871.67 1991.08 2549.33 3040.45 3158.78 4662.22 4679.89 Zero-point correction= 0.058480 (Hartree/Particle) Thermal correction to Energy= 0.063633 Thermal correction to Enthalpy= 0.064578 Thermal correction to Gibbs Free Energy= 0.029329 Sum of electronic and zero-point Energies= -0.063344 Sum of electronic and thermal Energies= -0.058191 Sum of electronic and thermal Enthalpies= -0.057247 Sum of electronic and thermal Free Energies= -0.092495 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.931 18.001 74.187 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.830 Vibrational 38.153 12.040 7.698 Vibration 1 0.620 1.896 2.602 Vibration 2 0.672 1.736 1.624 Vibration 3 0.752 1.507 1.028 Vibration 4 0.877 1.201 0.605 Vibration 5 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.323302D-13 -13.490392 -31.062776 Total V=0 0.256082D+14 13.408379 30.873934 Vib (Bot) 0.520109D-26 -26.283906 -60.520930 Vib (Bot) 1 0.130085D+01 0.114226 0.263015 Vib (Bot) 2 0.728868D+00 -0.137351 -0.316262 Vib (Bot) 3 0.471548D+00 -0.326474 -0.751734 Vib (Bot) 4 0.308530D+00 -0.510702 -1.175935 Vib (Bot) 5 0.250311D+00 -0.601520 -1.385052 Vib (V=0) 0.411970D+01 0.614865 1.415780 Vib (V=0) 1 0.189363D+01 0.277295 0.638495 Vib (V=0) 2 0.138388D+01 0.141099 0.324893 Vib (V=0) 3 0.118728D+01 0.074554 0.171667 Vib (V=0) 4 0.108753D+01 0.036441 0.083909 Vib (V=0) 5 0.105916D+01 0.024960 0.057472 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.163011D+06 5.212217 12.001573 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000008219 -0.000011851 0.000000004 2 6 0.000008730 0.000049241 -0.000058253 3 6 -0.000049173 0.000009107 0.000058253 4 1 -0.000005525 0.000004158 0.000005933 5 1 -0.000001954 0.000006633 -0.000005932 6 6 -0.000001081 -0.000053893 0.000000418 7 8 0.000002814 0.000012692 -0.000011758 8 6 0.000050845 -0.000017908 -0.000000419 9 8 -0.000012874 0.000001821 0.000011755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058253 RMS 0.000026239 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RAM1|ZDO|C4H2O3|JB713|11-Dec-2015| 0||# opt=(calcall,noeigen) freq am1 geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|O,1.5742871688,-0.521348048,0.000000 508|C,0.8360902554,1.7137233923,-0.102163204|C,-0.2595478501,0.9542971 471,0.1021612367|H,0.9366972147,2.7942766037,-0.209316261|H,-1.3066791 809,1.239311594,0.2093131004|C,0.1763925256,-0.4764949301,0.1726696385 |O,-0.3947164385,-1.5377822641,0.3382257516|C,2.0228807363,0.803372575 ,-0.1726696118|O,3.2170951869,0.9656944786,-0.3382248183||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.1218242|RMSD=2.138e-009|RMSF=2.624e-005|Z eroPoint=0.0584798|Thermal=0.0636334|Dipole=-1.0259259,1.4801217,-0.00 00013|DipoleDeriv=-1.2679134,-0.3712101,0.1524542,-0.3712101,-0.989660 8,0.1056718,0.1521623,0.1054695,-0.3496699,-0.3109691,-0.0751303,0.022 1094,0.0592325,-0.1818386,-0.0078196,0.0103893,0.0090197,-0.1894726,-0 .2029677,0.0187545,0.000437,-0.1156082,-0.28984,0.0234474,0.0120923,0. 0065631,-0.1894726,0.0909212,0.0454312,0.0093278,0.0544448,0.3249417,- 0.0181064,0.0085696,-0.0169339,0.1966191,0.3289402,-0.0347626,-0.01368 09,-0.0437762,0.0869227,0.015089,-0.0128491,0.0139676,0.196619,1.56039 02,0.4515268,-0.1793603,0.5886964,1.3867627,-0.1559261,-0.1911395,-0.1 388178,0.4936129,-0.7307548,-0.2576931,0.0764075,-0.4770277,-1.0106599 ,0.1222183,0.0956818,0.0946,-0.3259227,1.7499958,0.517634,-0.2089544,0 .3804644,1.1971572,-0.1132297,-0.1970681,-0.1302637,0.4936128,-1.21763 56,-0.2945492,0.1412593,-0.0752146,-0.5237793,0.0286549,0.1221618,0.05 63958,-0.3259225|Polar=64.1821071,18.3910882,50.3964672,-8.7056686,-6. 0342381,9.6554091|HyperPolar=-59.2769379,10.8889707,12.2612855,56.9413 447,5.7095207,-2.1398919,-5.7095677,-3.846512,5.5494453,-0.0000163|PG= C01 [X(C4H2O3)]|NImag=0||0.54118848,-0.00215655,0.54280487,-0.06288381 ,-0.04358742,0.05385542,0.00012184,0.02557292,0.00003766,0.71855276,0. 02462717,-0.08445825,0.00585798,0.18073784,0.87522899,0.00012627,0.005 74075,0.01760144,-0.08884501,-0.08703907,0.15819323,-0.05754356,0.0462 3965,0.00549848,-0.42741288,-0.25912783,0.06857662,0.97472318,0.047185 39,-0.02679286,-0.00202052,-0.23342951,-0.24280677,0.04513816,0.084727 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18,-0.27833131,0.08589661,0.02140452,0.00448917,-0.02956234,0.00334578 ,-0.07894879,0.04782351,-0.00512751,-0.00514943,0.00152709,0.00183442, -0.00772278,0.02585440,-0.00037832,0.67226955,0.06389479,-0.07149690,- 0.00613603,-0.03421625,-0.09290320,0.01336953,0.07178664,-0.22608887,0 .00319973,-0.00042401,-0.00257380,0.00119200,0.01209570,-0.01206008,0. 00016554,0.36342513,1.23694492,0.02331959,-0.00892464,-0.05149986,0.00 375982,0.01277120,0.00897936,-0.00723142,0.00622991,-0.08597606,0.0020 0330,0.00094528,0.01011620,0.00082589,-0.00157091,0.00726886,-0.095952 20,-0.14006078,0.19022104,-0.07898284,-0.07194566,0.01770333,0.0016270 1,0.00091339,-0.00028291,0.00607805,-0.00270576,0.00177746,0.00065586, -0.00008530,-0.00026361,-0.00077350,-0.00062178,0.00007501,-0.24166243 ,-0.40202615,0.05913514,0.32085513,-0.06502725,-0.02724693,0.01158736, 0.00540916,-0.00510974,-0.00023467,-0.02097790,-0.06109353,0.00962767, -0.00105117,0.00060951,-0.00005356,-0.00151819,-0.00050456,0.00018139, 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9,0.02139075,0.00879191,-0.01255858,-0.00127828,-0.00122947,0.00463641 ,-0.16482562,-0.04069469,0.19022084,-0.07863239,-0.06515860,0.01706334 ,-0.06060335,0.00401368,0.00963902,-0.00220222,0.00684432,-0.00031904, -0.00124094,-0.00134300,0.00019617,0.00024174,-0.00089597,-0.00014267, 0.01989035,-0.00410233,-0.00159987,-0.00570973,-0.00398705,0.00097082, -0.99948299,-0.09176225,0.12790519,1.12773972,-0.07207701,-0.02759738, 0.01251065,0.02228582,0.00558785,-0.00171441,0.00234855,-0.00128051,-0 .00018256,-0.00044659,-0.00003712,0.00000658,0.00006990,0.00102363,-0. 00022804,0.01567669,-0.00951244,-0.00076546,-0.00624688,-0.00187415,0. 00088444,-0.11800188,-0.05659496,0.01521392,0.15639129,0.09028531,0.01 768036,0.01164033,0.00788114,0.00803849,0.00060481,0.01720106,0.000077 80,-0.00075657,0.00006291,0.00011870,0.00012009,-0.00063746,-0.0002245 7,-0.00010603,-0.00145427,-0.00334210,0.00173556,0.00463641,0.00116889 ,0.00059867,-0.00100345,0.13019538,0.01188822,-0.07118693,-0.15371302, -0.02572515,0.04450026||-0.00000822,0.00001185,0.,-0.00000873,-0.00004 924,0.00005825,0.00004917,-0.00000911,-0.00005825,0.00000552,-0.000004 16,-0.00000593,0.00000195,-0.00000663,0.00000593,0.00000108,0.00005389 ,-0.00000042,-0.00000281,-0.00001269,0.00001176,-0.00005084,0.00001791 ,0.00000042,0.00001287,-0.00000182,-0.00001175|||@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 11:42:17 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "D:\Transition states\DielsAlder2\Maleicam1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,1.5742871688,-0.521348048,0.000000508 C,0,0.8360902554,1.7137233923,-0.102163204 C,0,-0.2595478501,0.9542971471,0.1021612367 H,0,0.9366972147,2.7942766037,-0.209316261 H,0,-1.3066791809,1.239311594,0.2093131004 C,0,0.1763925256,-0.4764949301,0.1726696385 O,0,-0.3947164385,-1.5377822641,0.3382257516 C,0,2.0228807363,0.803372575,-0.1726696118 O,0,3.2170951869,0.9656944786,-0.3382248183 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4092 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.4092 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.3487 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0905 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4974 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.4974 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.2165 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.2165 calculate D2E/DX2 analytically ! ! A1 A(6,1,8) 107.5091 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 130.3753 calculate D2E/DX2 analytically ! ! A3 A(3,2,8) 107.9791 calculate D2E/DX2 analytically ! ! A4 A(4,2,8) 121.6456 calculate D2E/DX2 analytically ! ! A5 A(2,3,5) 130.3753 calculate D2E/DX2 analytically ! ! A6 A(2,3,6) 107.9791 calculate D2E/DX2 analytically ! ! A7 A(5,3,6) 121.6456 calculate D2E/DX2 analytically ! ! A8 A(1,6,3) 108.2663 calculate D2E/DX2 analytically ! ! A9 A(1,6,7) 117.0389 calculate D2E/DX2 analytically ! ! A10 A(3,6,7) 134.6948 calculate D2E/DX2 analytically ! ! A11 A(1,8,2) 108.2663 calculate D2E/DX2 analytically ! ! A12 A(1,8,9) 117.0389 calculate D2E/DX2 analytically ! ! A13 A(2,8,9) 134.6948 calculate D2E/DX2 analytically ! ! D1 D(8,1,6,3) 0.0117 calculate D2E/DX2 analytically ! ! D2 D(8,1,6,7) -179.9751 calculate D2E/DX2 analytically ! ! D3 D(6,1,8,2) 0.0117 calculate D2E/DX2 analytically ! ! D4 D(6,1,8,9) -179.9751 calculate D2E/DX2 analytically ! ! D5 D(4,2,3,5) -0.018 calculate D2E/DX2 analytically ! ! D6 D(4,2,3,6) -179.9893 calculate D2E/DX2 analytically ! ! D7 D(8,2,3,5) -179.9893 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,6) 0.0393 calculate D2E/DX2 analytically ! ! D9 D(3,2,8,1) -0.0332 calculate D2E/DX2 analytically ! ! D10 D(3,2,8,9) 179.9503 calculate D2E/DX2 analytically ! ! D11 D(4,2,8,1) 179.9925 calculate D2E/DX2 analytically ! ! D12 D(4,2,8,9) -0.024 calculate D2E/DX2 analytically ! ! D13 D(2,3,6,1) -0.0332 calculate D2E/DX2 analytically ! ! D14 D(2,3,6,7) 179.9503 calculate D2E/DX2 analytically ! ! D15 D(5,3,6,1) 179.9925 calculate D2E/DX2 analytically ! ! D16 D(5,3,6,7) -0.024 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 8 0 1.574287 -0.521348 0.000001 2 6 0 0.836090 1.713723 -0.102163 3 6 0 -0.259548 0.954297 0.102161 4 1 0 0.936697 2.794277 -0.209316 5 1 0 -1.306679 1.239312 0.209313 6 6 0 0.176393 -0.476495 0.172670 7 8 0 -0.394716 -1.537782 0.338226 8 6 0 2.022881 0.803373 -0.172670 9 8 0 3.217095 0.965694 -0.338225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356038 0.000000 3 C 2.356038 1.348666 0.000000 4 H 3.382854 1.090504 2.216652 0.000000 5 H 3.382854 2.216652 1.090504 2.761504 0.000000 6 C 1.409232 2.303864 1.497392 3.379634 2.268223 7 O 2.241542 3.504442 2.506882 4.564997 2.925841 8 C 1.409232 1.497392 2.303864 2.268223 3.379634 9 O 2.241542 2.506882 3.504442 2.925841 4.564997 6 7 8 9 6 C 0.000000 7 O 1.216513 0.000000 8 C 2.273068 3.403938 0.000000 9 O 3.403938 4.446365 1.216513 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.956909 0.000000 2 6 0 0.674333 -1.300566 -0.000375 3 6 0 -0.674333 -1.300566 0.000375 4 1 0 1.380752 -2.131331 -0.000638 5 1 0 -1.380752 -2.131331 0.000638 6 6 0 -1.136534 0.123706 0.000143 7 8 0 -2.223183 0.670607 -0.000190 8 6 0 1.136534 0.123706 -0.000143 9 8 0 2.223183 0.670607 0.000190 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3996568 2.4789489 1.7868146 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0220885392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "D:\Transition states\DielsAlder2\Maleicam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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(RAM1) = -0.121824203452 A.U. after 2 cycles NFock= 1 Conv=0.30D-09 -V/T= 0.9949 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 30 NOA= 18 NOB= 18 NVA= 12 NVB= 12 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=873303. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=4.16D-01 Max=4.35D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=4.01D-02 Max=2.26D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=6.66D-03 Max=6.14D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-03 Max=9.65D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.83D-04 Max=8.33D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.84D-05 Max=9.00D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=2.01D-06 Max=1.04D-05 NDo= 30 LinEq1: Iter= 7 NonCon= 28 RMS=2.67D-07 Max=1.21D-06 NDo= 30 LinEq1: Iter= 8 NonCon= 8 RMS=3.13D-08 Max=1.95D-07 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=4.35D-09 Max=2.40D-08 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.41 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56147 -1.46443 -1.39467 -1.28150 -0.99106 Alpha occ. eigenvalues -- -0.85099 -0.84154 -0.69442 -0.65605 -0.65401 Alpha occ. eigenvalues -- -0.61331 -0.57422 -0.56929 -0.56432 -0.47707 Alpha occ. eigenvalues -- -0.45213 -0.44339 -0.44187 Alpha virt. eigenvalues -- -0.05950 0.03456 0.03504 0.04416 0.06285 Alpha virt. eigenvalues -- 0.08131 0.11909 0.12557 0.13332 0.17667 Alpha virt. eigenvalues -- 0.20775 0.21025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.252238 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153106 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153106 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809181 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809181 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687677 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.223918 0.000000 0.000000 8 C 0.000000 3.687677 0.000000 9 O 0.000000 0.000000 6.223918 Mulliken charges: 1 1 O -0.252238 2 C -0.153106 3 C -0.153106 4 H 0.190819 5 H 0.190819 6 C 0.312323 7 O -0.223918 8 C 0.312323 9 O -0.223918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.252238 2 C 0.037713 3 C 0.037713 6 C 0.312323 7 O -0.223918 8 C 0.312323 9 O -0.223918 APT charges: 1 1 O -0.869081 2 C -0.227427 3 C -0.227427 4 H 0.204161 5 H 0.204161 6 C 1.146922 7 O -0.689112 8 C 1.146922 9 O -0.689112 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.869081 2 C -0.023266 3 C -0.023266 6 C 1.146922 7 O -0.689112 8 C 1.146922 9 O -0.689112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.5775 Z= 0.0000 Tot= 4.5775 N-N= 1.770220885392D+02 E-N=-3.014781636862D+02 KE=-2.375820691509D+01 Exact polarizability: 78.558 0.000 37.649 -0.007 0.000 8.027 Approx polarizability: 71.444 0.000 28.179 -0.006 0.000 6.096 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.7054 -3.1997 -2.2695 -0.0004 0.0209 0.0384 Low frequencies --- 155.6175 265.7267 382.7033 Diagonal vibrational polarizability: 11.9045978 7.3198635 5.1693515 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 -- 155.6175 265.7267 382.7033 Red. masses -- 15.8570 3.6767 13.5037 Frc consts -- 0.2262 0.1530 1.1653 IR Inten -- 1.0495 0.0000 23.8342 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.72 0.00 0.00 0.00 0.00 -0.30 0.00 2 6 0.00 0.00 0.04 0.00 0.00 0.27 0.02 -0.21 0.00 3 6 0.00 0.00 0.04 0.00 0.00 -0.27 -0.02 -0.21 0.00 4 1 0.00 0.00 -0.03 0.00 0.00 0.62 -0.03 -0.25 0.00 5 1 0.00 0.00 -0.03 0.00 0.00 -0.62 0.03 -0.25 0.00 6 6 0.00 0.00 0.11 0.00 0.00 -0.14 -0.01 -0.19 0.00 7 8 0.00 0.00 -0.47 0.00 0.00 0.14 0.31 0.47 0.00 8 6 0.00 0.00 0.11 0.00 0.00 0.14 0.01 -0.19 0.00 9 8 0.00 0.00 -0.47 0.00 0.00 -0.14 -0.31 0.47 0.00 4 5 6 A A A Frequencies -- 522.1420 597.8537 696.9632 Red. masses -- 6.3632 3.2327 11.6571 Frc consts -- 1.0221 0.6808 3.3363 IR Inten -- 12.1174 3.3038 0.0836 Atom AN X Y Z X Y Z X Y Z 1 8 0.21 0.00 0.00 0.00 0.00 0.16 0.00 0.40 0.00 2 6 -0.14 -0.16 0.00 0.00 0.00 0.02 -0.03 -0.12 0.00 3 6 -0.14 0.16 0.00 0.00 0.00 0.02 0.03 -0.12 0.00 4 1 -0.39 -0.37 0.00 0.00 0.00 0.64 0.28 0.15 0.01 5 1 -0.39 0.37 0.00 0.00 0.00 0.64 -0.28 0.15 -0.01 6 6 0.15 0.23 0.00 0.00 0.00 -0.28 0.38 0.02 0.01 7 8 -0.09 -0.25 0.00 0.00 0.00 0.07 0.37 -0.14 0.00 8 6 0.15 -0.23 0.00 0.00 0.00 -0.28 -0.38 0.02 -0.01 9 8 -0.09 0.25 0.00 0.00 0.00 0.07 -0.37 -0.14 0.00 7 8 9 A A A Frequencies -- 703.8153 761.3612 912.8959 Red. masses -- 3.6159 8.2797 1.5785 Frc consts -- 1.0553 2.8278 0.7750 IR Inten -- 0.0000 9.4802 116.2618 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.04 2 6 0.00 0.00 0.10 0.37 -0.21 0.00 0.00 0.00 0.12 3 6 0.00 0.00 -0.10 0.37 0.21 0.00 0.00 0.00 0.12 4 1 0.00 0.00 0.62 0.39 -0.20 0.00 0.00 0.00 -0.69 5 1 0.00 0.00 -0.62 0.39 0.20 0.00 0.00 0.00 -0.69 6 6 0.00 0.00 0.32 -0.09 0.24 0.00 0.00 0.00 -0.11 7 8 0.00 0.00 -0.08 -0.21 0.12 0.00 0.00 0.00 0.02 8 6 0.00 0.00 -0.32 -0.09 -0.24 0.00 0.00 0.00 -0.11 9 8 0.00 0.00 0.08 -0.21 -0.12 0.00 0.00 0.00 0.02 10 11 12 A A A Frequencies -- 976.9425 1051.7536 1086.2953 Red. masses -- 1.6991 2.3602 4.6506 Frc consts -- 0.9555 1.5382 3.2333 IR Inten -- 0.0000 22.5166 0.7753 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.20 0.00 0.00 0.00 -0.19 0.00 2 6 0.00 0.00 -0.17 -0.04 0.13 0.00 -0.01 0.31 0.00 3 6 0.00 0.00 0.17 -0.04 -0.13 0.00 0.01 0.31 0.00 4 1 0.00 0.00 0.68 0.42 0.52 0.00 -0.57 -0.16 0.00 5 1 0.00 0.00 -0.68 0.42 -0.52 0.00 0.57 -0.16 0.00 6 6 0.00 0.00 -0.06 -0.03 0.07 0.00 0.06 -0.08 0.00 7 8 0.00 0.00 0.01 -0.08 0.01 0.00 0.14 -0.08 0.00 8 6 0.00 0.00 0.06 -0.03 -0.07 0.00 -0.06 -0.08 0.00 9 8 0.00 0.00 -0.01 -0.08 -0.01 0.00 -0.14 -0.08 0.00 13 14 15 A A A Frequencies -- 1098.1191 1199.0569 1300.8764 Red. masses -- 1.2413 5.0837 2.4869 Frc consts -- 0.8819 4.3063 2.4796 IR Inten -- 19.1499 274.5118 0.3298 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.11 0.00 0.36 0.00 0.00 -0.01 0.00 0.00 2 6 0.01 0.04 0.00 0.06 -0.06 0.00 0.08 0.23 0.00 3 6 -0.01 0.04 0.00 0.06 0.06 0.00 0.08 -0.23 0.00 4 1 0.51 0.48 0.00 -0.39 -0.43 0.00 -0.57 -0.34 0.00 5 1 -0.51 0.48 0.00 -0.39 0.43 0.00 -0.57 0.34 0.00 6 6 0.02 0.01 0.00 -0.19 -0.22 0.00 0.03 0.08 0.00 7 8 0.02 -0.01 0.00 -0.06 0.01 0.00 -0.04 0.02 0.00 8 6 -0.02 0.01 0.00 -0.19 0.22 0.00 0.03 -0.08 0.00 9 8 -0.02 -0.01 0.00 -0.06 -0.01 0.00 -0.04 -0.02 0.00 16 17 18 A A A Frequencies -- 1383.8738 1771.8736 2113.2176 Red. masses -- 8.2052 8.1955 13.1810 Frc consts -- 9.2584 15.1597 34.6806 IR Inten -- 135.4819 3.7345 711.5655 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.35 0.00 0.00 0.01 0.00 0.01 0.00 0.00 2 6 0.02 0.13 0.00 0.57 0.03 0.00 -0.04 -0.04 0.00 3 6 -0.02 0.13 0.00 -0.57 0.03 0.00 -0.04 0.04 0.00 4 1 0.29 0.33 0.00 0.20 -0.36 0.00 0.01 0.03 0.00 5 1 -0.29 0.33 0.00 -0.20 -0.36 0.00 0.01 -0.03 0.00 6 6 -0.22 -0.42 0.00 0.03 0.01 0.00 0.50 -0.31 0.00 7 8 0.02 0.03 0.00 0.00 -0.01 0.00 -0.35 0.18 0.00 8 6 0.22 -0.42 0.00 -0.03 0.01 0.00 0.50 0.31 0.00 9 8 -0.02 0.03 0.00 0.00 -0.01 0.00 -0.35 -0.18 0.00 19 20 21 A A A Frequencies -- 2195.4673 3240.4077 3252.6907 Red. masses -- 12.8632 1.0817 1.0972 Frc consts -- 36.5303 6.6921 6.8392 IR Inten -- 50.3254 112.7887 107.7407 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.06 0.00 0.04 -0.04 0.00 0.04 -0.05 0.00 3 6 -0.02 -0.06 0.00 0.04 0.04 0.00 -0.04 -0.05 0.00 4 1 0.07 -0.04 0.00 -0.46 0.54 0.00 -0.46 0.54 0.00 5 1 -0.07 -0.04 0.00 -0.46 -0.54 0.00 0.46 0.54 0.00 6 6 -0.54 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.32 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.54 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.32 -0.16 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 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 282.00594 728.026791010.03269 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30713 0.11897 0.08575 Rotational constants (GHZ): 6.39966 2.47895 1.78681 Zero-point vibrational energy 153538.6 (Joules/Mol) 36.69661 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.90 382.32 550.62 751.24 860.18 (Kelvin) 1002.77 1012.63 1095.43 1313.45 1405.60 1513.24 1562.93 1579.95 1725.17 1871.67 1991.08 2549.33 3040.45 3158.78 4662.22 4679.89 Zero-point correction= 0.058480 (Hartree/Particle) Thermal correction to Energy= 0.063633 Thermal correction to Enthalpy= 0.064578 Thermal correction to Gibbs Free Energy= 0.029329 Sum of electronic and zero-point Energies= -0.063344 Sum of electronic and thermal Energies= -0.058191 Sum of electronic and thermal Enthalpies= -0.057247 Sum of electronic and thermal Free Energies= -0.092495 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.931 18.001 74.187 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.830 Vibrational 38.153 12.040 7.698 Vibration 1 0.620 1.896 2.602 Vibration 2 0.672 1.736 1.624 Vibration 3 0.752 1.507 1.028 Vibration 4 0.877 1.201 0.605 Vibration 5 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.323302D-13 -13.490392 -31.062776 Total V=0 0.256082D+14 13.408379 30.873934 Vib (Bot) 0.520109D-26 -26.283906 -60.520930 Vib (Bot) 1 0.130085D+01 0.114226 0.263015 Vib (Bot) 2 0.728868D+00 -0.137351 -0.316262 Vib (Bot) 3 0.471548D+00 -0.326474 -0.751734 Vib (Bot) 4 0.308530D+00 -0.510702 -1.175935 Vib (Bot) 5 0.250311D+00 -0.601520 -1.385052 Vib (V=0) 0.411970D+01 0.614865 1.415780 Vib (V=0) 1 0.189363D+01 0.277295 0.638495 Vib (V=0) 2 0.138388D+01 0.141099 0.324893 Vib (V=0) 3 0.118728D+01 0.074554 0.171667 Vib (V=0) 4 0.108753D+01 0.036441 0.083909 Vib (V=0) 5 0.105916D+01 0.024960 0.057472 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.163011D+06 5.212217 12.001573 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000008219 -0.000011851 0.000000004 2 6 0.000008730 0.000049241 -0.000058253 3 6 -0.000049173 0.000009107 0.000058253 4 1 -0.000005525 0.000004158 0.000005933 5 1 -0.000001954 0.000006633 -0.000005932 6 6 -0.000001081 -0.000053893 0.000000418 7 8 0.000002814 0.000012692 -0.000011758 8 6 0.000050845 -0.000017908 -0.000000419 9 8 -0.000012874 0.000001821 0.000011755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058253 RMS 0.000026239 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045865 RMS 0.000014877 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 --- 0.00916 0.01018 0.02073 0.02678 0.04407 Eigenvalues --- 0.05435 0.09037 0.09530 0.12230 0.16717 Eigenvalues --- 0.23839 0.29601 0.32998 0.36222 0.38113 Eigenvalues --- 0.39432 0.42067 0.51543 0.77587 1.19067 Eigenvalues --- 1.20357 Angle between quadratic step and forces= 63.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031300 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66306 0.00002 0.00000 0.00001 0.00001 2.66307 R2 2.66306 0.00002 0.00000 0.00001 0.00001 2.66307 R3 2.54861 0.00005 0.00000 0.00006 0.00006 2.54867 R4 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R5 2.82966 0.00004 0.00000 0.00009 0.00009 2.82975 R6 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R7 2.82966 0.00004 0.00000 0.00009 0.00009 2.82975 R8 2.29888 -0.00001 0.00000 -0.00002 -0.00002 2.29886 R9 2.29888 -0.00001 0.00000 -0.00002 -0.00002 2.29886 A1 1.87639 0.00001 0.00000 0.00002 0.00002 1.87640 A2 2.27548 0.00000 0.00000 -0.00005 -0.00005 2.27542 A3 1.88459 -0.00001 0.00000 -0.00001 -0.00001 1.88458 A4 2.12312 0.00001 0.00000 0.00007 0.00007 2.12318 A5 2.27548 0.00000 0.00000 -0.00005 -0.00005 2.27542 A6 1.88459 -0.00001 0.00000 -0.00001 -0.00001 1.88458 A7 2.12312 0.00001 0.00000 0.00007 0.00007 2.12318 A8 1.88960 0.00000 0.00000 0.00001 0.00001 1.88961 A9 2.04271 0.00000 0.00000 0.00003 0.00003 2.04274 A10 2.35087 0.00000 0.00000 -0.00003 -0.00003 2.35084 A11 1.88960 0.00000 0.00000 0.00001 0.00001 1.88961 A12 2.04271 0.00000 0.00000 0.00003 0.00003 2.04274 A13 2.35087 0.00000 0.00000 -0.00003 -0.00003 2.35084 D1 0.00020 -0.00001 0.00000 -0.00020 -0.00020 0.00000 D2 -3.14116 0.00000 0.00000 -0.00043 -0.00043 3.14159 D3 0.00020 -0.00001 0.00000 -0.00020 -0.00020 0.00000 D4 -3.14116 0.00000 0.00000 -0.00043 -0.00043 3.14159 D5 -0.00031 0.00001 0.00000 0.00031 0.00031 0.00000 D6 -3.14141 0.00000 0.00000 -0.00019 -0.00019 -3.14159 D7 -3.14141 0.00000 0.00000 -0.00019 -0.00019 -3.14159 D8 0.00069 -0.00002 0.00000 -0.00069 -0.00069 0.00000 D9 -0.00058 0.00002 0.00000 0.00058 0.00058 0.00000 D10 3.14073 0.00001 0.00000 0.00087 0.00087 3.14159 D11 3.14146 0.00000 0.00000 0.00013 0.00013 3.14159 D12 -0.00042 0.00000 0.00000 0.00042 0.00042 0.00000 D13 -0.00058 0.00002 0.00000 0.00058 0.00058 0.00000 D14 3.14073 0.00001 0.00000 0.00087 0.00087 3.14159 D15 3.14146 0.00000 0.00000 0.00013 0.00013 3.14159 D16 -0.00042 0.00000 0.00000 0.00042 0.00042 0.00000 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000920 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-3.932128D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4092 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4092 -DE/DX = 0.0 ! ! R3 R(2,3) 1.3487 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4974 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0905 -DE/DX = 0.0 ! ! R7 R(3,6) 1.4974 -DE/DX = 0.0 ! ! R8 R(6,7) 1.2165 -DE/DX = 0.0 ! ! R9 R(8,9) 1.2165 -DE/DX = 0.0 ! ! A1 A(6,1,8) 107.5091 -DE/DX = 0.0 ! ! A2 A(3,2,4) 130.3753 -DE/DX = 0.0 ! ! A3 A(3,2,8) 107.9791 -DE/DX = 0.0 ! ! A4 A(4,2,8) 121.6456 -DE/DX = 0.0 ! ! A5 A(2,3,5) 130.3753 -DE/DX = 0.0 ! ! A6 A(2,3,6) 107.9791 -DE/DX = 0.0 ! ! A7 A(5,3,6) 121.6456 -DE/DX = 0.0 ! ! A8 A(1,6,3) 108.2663 -DE/DX = 0.0 ! ! A9 A(1,6,7) 117.0389 -DE/DX = 0.0 ! ! A10 A(3,6,7) 134.6948 -DE/DX = 0.0 ! ! A11 A(1,8,2) 108.2663 -DE/DX = 0.0 ! ! A12 A(1,8,9) 117.0389 -DE/DX = 0.0 ! ! A13 A(2,8,9) 134.6948 -DE/DX = 0.0 ! ! D1 D(8,1,6,3) 0.0117 -DE/DX = 0.0 ! ! D2 D(8,1,6,7) 180.0249 -DE/DX = 0.0 ! ! D3 D(6,1,8,2) 0.0117 -DE/DX = 0.0 ! ! D4 D(6,1,8,9) 180.0249 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) -0.018 -DE/DX = 0.0 ! ! D6 D(4,2,3,6) -179.9893 -DE/DX = 0.0 ! ! D7 D(8,2,3,5) -179.9893 -DE/DX = 0.0 ! ! D8 D(8,2,3,6) 0.0393 -DE/DX = 0.0 ! ! D9 D(3,2,8,1) -0.0332 -DE/DX = 0.0 ! ! D10 D(3,2,8,9) 179.9503 -DE/DX = 0.0 ! ! D11 D(4,2,8,1) 179.9925 -DE/DX = 0.0 ! ! D12 D(4,2,8,9) -0.024 -DE/DX = 0.0 ! ! D13 D(2,3,6,1) -0.0332 -DE/DX = 0.0 ! ! D14 D(2,3,6,7) 179.9503 -DE/DX = 0.0 ! ! D15 D(5,3,6,1) 179.9925 -DE/DX = 0.0 ! ! D16 D(5,3,6,7) -0.024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RAM1|ZDO|C4H2O3|JB713|11-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|O,1.5742871688,-0.521348048,0.000000508|C,0.83609 02554,1.7137233923,-0.102163204|C,-0.2595478501,0.9542971471,0.1021612 367|H,0.9366972147,2.7942766037,-0.209316261|H,-1.3066791809,1.2393115 94,0.2093131004|C,0.1763925256,-0.4764949301,0.1726696385|O,-0.3947164 385,-1.5377822641,0.3382257516|C,2.0228807363,0.803372575,-0.172669611 8|O,3.2170951869,0.9656944786,-0.3382248183||Version=EM64W-G09RevD.01| State=1-A|HF=-0.1218242|RMSD=2.968e-010|RMSF=2.624e-005|ZeroPoint=0.05 84798|Thermal=0.0636334|Dipole=-1.0259259,1.4801217,-0.0000013|DipoleD eriv=-1.2679134,-0.3712101,0.1524542,-0.3712101,-0.9896608,0.1056718,0 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EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 11:42:25 2015.