Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4736. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\dioxole_opt PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=calcfc pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------- 1/10=4,14=-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=3900000,71=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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- dioxole_optPM6 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.13262 2.45176 0. H 0.06264 2.45811 -0.00018 C 1.80789 1.27678 0.00023 H 1.26923 0.35226 0.00023 O 1.85252 3.68733 0.00001 O 3.2403 1.53476 0.00045 C 3.25509 3.15469 0.0003 H 3.38888 2.46137 -0.80364 H 3.70154 4.11278 0.16659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3552 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.43 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.4555 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5003 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.62 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.2269 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.8865 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 119.8865 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.8865 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 109.6769 calculate D2E/DX2 analytically ! ! A6 A(4,3,6) 130.4366 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 99.4323 calculate D2E/DX2 analytically ! ! A8 A(3,6,7) 100.7329 calculate D2E/DX2 analytically ! ! A9 A(5,7,6) 110.2714 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 110.2906 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 94.1404 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 49.7054 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 154.0489 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 130.15 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) -180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,7) 0.0 calculate D2E/DX2 analytically ! ! D7 D(1,3,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(4,3,6,7) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,6) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 53.2392 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -171.0346 calculate D2E/DX2 analytically ! ! D12 D(3,6,7,5) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,6,7,8) -99.8758 calculate D2E/DX2 analytically ! ! D14 D(3,6,7,9) 159.195 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132618 2.451755 0.000004 2 1 0 0.062636 2.458113 -0.000179 3 6 0 1.807892 1.276778 0.000232 4 1 0 1.269226 0.352257 0.000228 5 8 0 1.852517 3.687330 0.000008 6 8 0 3.240300 1.534758 0.000451 7 6 0 3.255095 3.154690 0.000298 8 1 0 3.388881 2.461375 -0.803639 9 1 0 3.701539 4.112778 0.166595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.107479 0.000000 4 H 2.103938 2.427032 1.070000 0.000000 5 O 1.430000 2.171324 2.410965 3.385696 0.000000 6 O 2.298524 3.309098 1.455454 2.298574 2.561154 7 C 2.235850 3.267570 2.370854 3.434721 1.500310 8 H 2.395132 3.421909 2.132839 3.096372 2.123494 9 H 3.063675 4.000918 3.414158 4.481668 1.904636 6 7 8 9 6 O 0.000000 7 C 1.620000 0.000000 8 H 1.235822 1.070000 0.000000 9 H 2.624221 1.070000 1.940681 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 6 0 0.143573 1.130619 0.006793 2 1 0 0.289441 2.190401 0.028846 3 6 0 1.210568 0.295406 -0.015734 4 1 0 2.202287 0.697122 -0.011454 5 8 0 -1.181808 0.593746 0.001072 6 8 0 0.751513 -1.085484 -0.043297 7 6 0 -0.854044 -0.869957 -0.031690 8 1 0 -0.183363 -1.117926 0.764298 9 1 0 -1.866587 -1.172109 -0.200101 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9227231 7.3149120 4.0625941 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 116.0556821820 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = 0.926112260113E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 1.0062 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 24 NOA= 14 NOB= 14 NVA= 10 NVB= 10 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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871704. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 27 RMS=2.67D-02 Max=1.36D-01 NDo= 27 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 27 RMS=4.57D-03 Max=3.17D-02 NDo= 30 LinEq1: Iter= 2 NonCon= 27 RMS=1.51D-03 Max=1.18D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 27 RMS=3.63D-04 Max=1.99D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 27 RMS=6.72D-05 Max=2.97D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 27 RMS=1.32D-05 Max=7.17D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 27 RMS=2.22D-06 Max=1.03D-05 NDo= 30 LinEq1: Iter= 7 NonCon= 27 RMS=3.00D-07 Max=1.21D-06 NDo= 30 LinEq1: Iter= 8 NonCon= 18 RMS=4.58D-08 Max=2.25D-07 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=6.58D-09 Max=2.25D-08 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17076 -1.07201 -0.98142 -0.87866 -0.79417 Alpha occ. eigenvalues -- -0.66391 -0.63033 -0.57053 -0.55747 -0.52101 Alpha occ. eigenvalues -- -0.49852 -0.46696 -0.40040 -0.31196 Alpha virt. eigenvalues -- -0.00157 0.01593 0.05610 0.08243 0.11846 Alpha virt. eigenvalues -- 0.16227 0.18820 0.19012 0.19600 0.20177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.039560 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.827501 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.061957 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.814502 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.314828 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.376719 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 7 C 4.039448 0.000000 0.000000 8 H 0.000000 0.717142 0.000000 9 H 0.000000 0.000000 0.808342 Mulliken charges: 1 1 C -0.039560 2 H 0.172499 3 C -0.061957 4 H 0.185498 5 O -0.314828 6 O -0.376719 7 C -0.039448 8 H 0.282858 9 H 0.191658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.132938 3 C 0.123541 5 O -0.314828 6 O -0.376719 7 C 0.435068 APT charges: 1 1 C -0.039560 2 H 0.172499 3 C -0.061957 4 H 0.185498 5 O -0.314828 6 O -0.376719 7 C -0.039448 8 H 0.282858 9 H 0.191658 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.132938 3 C 0.123541 5 O -0.314828 6 O -0.376719 7 C 0.435068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4433 Y= 0.7229 Z= 0.4206 Tot= 0.9465 N-N= 1.160556821820D+02 E-N=-1.978689475595D+02 KE=-1.502096791561D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.695 -8.229 32.650 1.378 0.170 4.615 Calling FoFJK, ICntrl= 100147 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 6 -0.007066488 0.010192694 -0.003645315 2 1 -0.004044853 0.017345346 -0.000501029 3 6 0.020320431 0.034965350 0.007843552 4 1 0.022393247 -0.011198670 0.002321946 5 8 0.012854313 -0.077005492 0.011596880 6 8 -0.056054447 -0.073794931 0.097519027 7 6 -0.052823674 0.059108181 -0.022398793 8 1 0.037770378 0.057219244 -0.127267790 9 1 0.026651093 -0.016831723 0.034531523 ------------------------------------------------------------------- Cartesian Forces: Max 0.127267790 RMS 0.045951164 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.115089449 RMS 0.036719942 Search for a local minimum. Step number 1 out of a maximum of 47 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 --- -0.04560 -0.01434 0.01111 0.01375 0.02602 Eigenvalues --- 0.03131 0.07032 0.08019 0.09223 0.10002 Eigenvalues --- 0.13920 0.16963 0.19817 0.21697 0.26438 Eigenvalues --- 0.27659 0.27924 0.28679 0.34957 0.45322 Eigenvalues --- 0.64898 RFO step: Lambda=-1.59068963D-01 EMin=-4.56046548D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.294 Iteration 1 RMS(Cart)= 0.06824502 RMS(Int)= 0.00618650 Iteration 2 RMS(Cart)= 0.00487452 RMS(Int)= 0.00304386 Iteration 3 RMS(Cart)= 0.00005441 RMS(Int)= 0.00304347 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00304347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00415 0.00000 0.00095 0.00095 2.02295 R2 2.56096 0.00144 0.00000 -0.00282 -0.00308 2.55787 R3 2.70231 -0.02814 0.00000 -0.02063 -0.02073 2.68158 R4 2.02201 -0.00160 0.00000 -0.00389 -0.00389 2.01812 R5 2.75041 -0.03420 0.00000 -0.00644 -0.00655 2.74386 R6 2.83517 -0.02809 0.00000 0.00494 0.00517 2.84034 R7 3.06136 0.05514 0.00000 -0.14824 -0.14804 2.91332 R8 2.02201 0.06327 0.00000 0.06256 0.06256 2.08457 R9 2.02201 0.00142 0.00000 -0.00791 -0.00791 2.01409 A1 2.09836 0.02549 0.00000 0.03291 0.03295 2.13131 A2 2.09241 -0.00953 0.00000 -0.00053 -0.00048 2.09193 A3 2.09241 -0.01597 0.00000 -0.03238 -0.03257 2.05984 A4 2.09241 0.02017 0.00000 0.03866 0.03875 2.13116 A5 1.91422 0.01018 0.00000 0.00005 -0.00013 1.91409 A6 2.27655 -0.03035 0.00000 -0.03870 -0.03862 2.23793 A7 1.73542 0.03706 0.00000 0.00075 0.00123 1.73665 A8 1.75812 0.00470 0.00000 0.01533 0.01570 1.77382 A9 1.92460 -0.03597 0.00000 0.01626 0.01532 1.93992 A10 1.92493 -0.01874 0.00000 -0.05100 -0.05556 1.86937 A11 1.64306 0.04419 0.00000 0.06684 0.06267 1.70572 A12 0.86752 0.11509 0.00000 0.17383 0.17968 1.04720 A13 2.68866 -0.02316 0.00000 -0.10804 -0.10947 2.57919 A14 2.27155 -0.07399 0.00000 -0.09215 -0.08329 2.18826 D1 0.00000 0.00121 0.00000 0.00995 0.01014 0.01014 D2 3.14159 0.01006 0.00000 0.00680 0.00705 -3.13454 D3 3.14159 -0.01445 0.00000 -0.00482 -0.00554 3.13606 D4 0.00000 -0.00560 0.00000 -0.00797 -0.00863 -0.00863 D5 -3.14159 0.01219 0.00000 0.00739 0.00784 -3.13376 D6 0.00000 0.02779 0.00000 0.02211 0.02315 0.02315 D7 0.00000 -0.01814 0.00000 -0.00959 -0.01033 -0.01033 D8 3.14159 -0.00806 0.00000 -0.01318 -0.01367 3.12792 D9 0.00000 -0.03670 0.00000 -0.02603 -0.02832 -0.02832 D10 0.92920 0.07769 0.00000 0.15566 0.15561 1.08481 D11 -2.98512 0.00873 0.00000 0.06353 0.06922 -2.91590 D12 0.00000 0.03541 0.00000 0.02314 0.02484 0.02484 D13 -1.74316 0.00554 0.00000 0.06444 0.05589 -1.68727 D14 2.77848 -0.05471 0.00000 -0.10637 -0.09792 2.68055 Item Value Threshold Converged? Maximum Force 0.115089 0.000450 NO RMS Force 0.036720 0.000300 NO Maximum Displacement 0.237276 0.001800 NO RMS Displacement 0.069467 0.001200 NO Predicted change in Energy=-5.361110D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110691 2.452700 -0.011850 2 1 0 0.040491 2.473305 -0.026634 3 6 0 1.807585 1.293036 0.028977 4 1 0 1.324572 0.340620 0.039301 5 8 0 1.840852 3.669454 -0.015612 6 8 0 3.231033 1.578741 0.049759 7 6 0 3.239610 3.119511 -0.002023 8 1 0 3.367792 2.535771 -0.929200 9 1 0 3.748079 4.026696 0.231280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070500 0.000000 3 C 1.353569 2.125735 0.000000 4 H 2.123498 2.490292 1.067944 0.000000 5 O 1.419029 2.161526 2.377070 3.369080 0.000000 6 O 2.294221 3.314459 1.451986 2.273246 2.511565 7 C 2.230926 3.263824 2.321135 3.375102 1.503045 8 H 2.437814 3.448109 2.212858 3.151417 2.109840 9 H 3.080973 4.028120 3.358473 4.415586 1.956040 6 7 8 9 6 O 0.000000 7 C 1.541663 0.000000 8 H 1.375853 1.103105 0.000000 9 H 2.508539 1.065812 1.927223 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 6 0 0.224609 1.130536 0.011146 2 1 0 0.428348 2.181241 0.033061 3 6 0 1.213114 0.206316 -0.017541 4 1 0 2.245604 0.479115 -0.010567 5 8 0 -1.117979 0.671478 -0.007975 6 8 0 0.636013 -1.125602 -0.052391 7 6 0 -0.873008 -0.811392 -0.023229 8 1 0 -0.343750 -1.062476 0.911481 9 1 0 -1.862766 -1.117650 -0.273312 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8994034 7.5959280 4.1627656 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 116.3884341349 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\dioxole_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999352 0.001435 0.002185 0.035896 Ang= 4.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = 0.403325426003E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 1.0027 Calling FoFJK, ICntrl= 2127 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 6 -0.008222018 0.005358522 -0.000955574 2 1 -0.002620011 0.015422752 -0.000961083 3 6 0.016830239 0.029965977 0.007762326 4 1 0.020557401 -0.009048024 0.002088548 5 8 0.012065133 -0.061446145 0.011157968 6 8 -0.046521372 -0.052987473 0.086526667 7 6 -0.040389188 0.025407432 -0.046149631 8 1 0.028036205 0.064413294 -0.090118224 9 1 0.020263613 -0.017086337 0.030649002 ------------------------------------------------------------------- Cartesian Forces: Max 0.090118224 RMS 0.037368327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102011372 RMS 0.031162706 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.23D-02 DEPred=-5.36D-02 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 5.0454D-01 1.1004D+00 Trust test= 9.75D-01 RLast= 3.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.561 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.86135. Iteration 1 RMS(Cart)= 0.10962543 RMS(Int)= 0.03461395 Iteration 2 RMS(Cart)= 0.03434690 RMS(Int)= 0.01322687 Iteration 3 RMS(Cart)= 0.00186404 RMS(Int)= 0.01308619 Iteration 4 RMS(Cart)= 0.00002606 RMS(Int)= 0.01308616 Iteration 5 RMS(Cart)= 0.00000127 RMS(Int)= 0.01308616 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.01308616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02295 0.00293 0.00176 0.00000 0.00176 2.02471 R2 2.55787 0.00161 -0.00574 0.00000 -0.00824 2.54964 R3 2.68158 -0.02114 -0.03859 0.00000 -0.03966 2.64191 R4 2.01812 -0.00121 -0.00723 0.00000 -0.00723 2.01089 R5 2.74386 -0.03014 -0.01220 0.00000 -0.01304 2.73082 R6 2.84034 -0.02385 0.00962 0.00000 0.01176 2.85210 R7 2.91332 0.03953 -0.27554 0.00000 -0.27349 2.63983 R8 2.08457 0.04492 0.11644 0.00000 0.11644 2.20101 R9 2.01409 0.00183 -0.01473 0.00000 -0.01473 1.99936 A1 2.13131 0.02302 0.06133 0.00000 0.06178 2.19309 A2 2.09193 -0.00789 -0.00090 0.00000 -0.00042 2.09152 A3 2.05984 -0.01533 -0.06063 0.00000 -0.06223 1.99761 A4 2.13116 0.01857 0.07212 0.00000 0.07277 2.20393 A5 1.91409 0.00828 -0.00025 0.00000 -0.00156 1.91253 A6 2.23793 -0.02683 -0.07188 0.00000 -0.07125 2.16668 A7 1.73665 0.02991 0.00229 0.00000 0.00684 1.74349 A8 1.77382 0.00564 0.02921 0.00000 0.03346 1.80727 A9 1.93992 -0.02962 0.02852 0.00000 0.01976 1.95968 A10 1.86937 -0.01574 -0.10342 0.00000 -0.11994 1.74943 A11 1.70572 0.03759 0.11664 0.00000 0.09317 1.79889 A12 1.04720 0.10201 0.33445 0.00000 0.35552 1.40272 A13 2.57919 -0.03057 -0.20376 0.00000 -0.20175 2.37744 A14 2.18826 -0.05403 -0.15502 0.00000 -0.12023 2.06803 D1 0.01014 0.00161 0.01888 0.00000 0.01974 0.02989 D2 -3.13454 0.00878 0.01312 0.00000 0.01283 -3.12171 D3 3.13606 -0.01317 -0.01031 0.00000 -0.01230 3.12376 D4 -0.00863 -0.00600 -0.01607 0.00000 -0.01921 -0.02784 D5 -3.13376 0.01164 0.01459 0.00000 0.01517 -3.11858 D6 0.02315 0.02579 0.04309 0.00000 0.04456 0.06771 D7 -0.01033 -0.01621 -0.01923 0.00000 -0.02021 -0.03054 D8 3.12792 -0.00837 -0.02544 0.00000 -0.02661 3.10131 D9 -0.02832 -0.03427 -0.05272 0.00000 -0.05938 -0.08770 D10 1.08481 0.06729 0.28964 0.00000 0.28834 1.37315 D11 -2.91590 0.01855 0.12884 0.00000 0.14652 -2.76938 D12 0.02484 0.03203 0.04624 0.00000 0.04961 0.07445 D13 -1.68727 0.00372 0.10403 0.00000 0.06535 -1.62192 D14 2.68055 -0.04710 -0.18227 0.00000 -0.13949 2.54106 Item Value Threshold Converged? Maximum Force 0.102011 0.000450 NO RMS Force 0.031163 0.000300 NO Maximum Displacement 0.390039 0.001800 NO RMS Displacement 0.131933 0.001200 NO Predicted change in Energy=-8.303097D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074410 2.449530 -0.036889 2 1 0 0.004935 2.501935 -0.074860 3 6 0 1.802666 1.320230 0.084308 4 1 0 1.421952 0.327752 0.133197 5 8 0 1.829499 3.625978 -0.054901 6 8 0 3.208364 1.652668 0.126412 7 6 0 3.220697 3.041782 -0.020699 8 1 0 3.340326 2.726712 -1.135600 9 1 0 3.807856 3.843246 0.343031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071431 0.000000 3 C 1.349209 2.157220 0.000000 4 H 2.156770 2.603516 1.064117 0.000000 5 O 1.398039 2.143106 2.310103 3.328629 0.000000 6 O 2.283729 3.320199 1.445087 2.224122 2.414146 7 C 2.226560 3.261210 2.232841 3.259620 1.509267 8 H 2.533450 3.507210 2.414698 3.323404 2.063780 9 H 3.091684 4.054128 3.233162 4.253854 2.029644 6 7 8 9 6 O 0.000000 7 C 1.396937 0.000000 8 H 1.662426 1.164725 0.000000 9 H 2.281436 1.058018 1.910911 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 6 0 1.033543 0.559329 0.018856 2 1 0 1.956697 1.102828 0.037845 3 6 0 0.912335 -0.783993 -0.015189 4 1 0 1.709624 -1.488627 -0.002271 5 8 0 -0.180113 1.251407 -0.031940 6 8 0 -0.486737 -1.143029 -0.059514 7 6 0 -1.142669 0.089198 -0.006569 8 1 0 -1.123792 -0.170416 1.128697 9 1 0 -2.026978 0.501986 -0.415231 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9778372 8.0629444 4.3598874 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1782157303 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\dioxole_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.904358 0.007032 0.005829 0.426678 Ang= 50.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.289788484657E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 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 6 -0.010792473 0.000602300 0.002900755 2 1 -0.000531075 0.011811868 -0.001466197 3 6 0.008397928 0.013420425 0.003333567 4 1 0.016598350 -0.006401151 0.001836240 5 8 0.008422747 -0.033363707 0.011879169 6 8 -0.031230395 -0.064116012 0.062825132 7 6 -0.020226913 0.038717999 -0.086455816 8 1 0.016750683 0.049620873 -0.018156825 9 1 0.012611149 -0.010292596 0.023303976 ------------------------------------------------------------------- Cartesian Forces: Max 0.086455816 RMS 0.030105097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061804043 RMS 0.021165963 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.44991 -0.01430 0.01109 0.01353 0.02572 Eigenvalues --- 0.03097 0.07200 0.07910 0.08433 0.09681 Eigenvalues --- 0.13821 0.14541 0.17487 0.21367 0.21763 Eigenvalues --- 0.26769 0.27754 0.28478 0.29042 0.38673 Eigenvalues --- 0.64745 RFO step: Lambda=-1.45311935D+00 EMin=-1.44990690D+00 I= 1 Eig= -1.45D+00 Dot1= -4.09D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -1.43D-02 Dot1= 1.96D-02 I= 2 Stepn= 3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 6.05D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.88D-03. Quartic linear search produced a step of 0.54793. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.11726483 RMS(Int)= 0.02784398 Iteration 2 RMS(Cart)= 0.03609910 RMS(Int)= 0.00890434 Iteration 3 RMS(Cart)= 0.00131102 RMS(Int)= 0.00880617 Iteration 4 RMS(Cart)= 0.00000584 RMS(Int)= 0.00880617 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00880617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02471 0.00116 0.00096 0.01411 0.01507 2.03979 R2 2.54964 0.00853 -0.00451 0.00255 -0.00550 2.54413 R3 2.64191 -0.00450 -0.02173 -0.07316 -0.09534 2.54657 R4 2.01089 0.00012 -0.00396 0.00003 -0.00393 2.00696 R5 2.73082 -0.01948 -0.00714 -0.12363 -0.13330 2.59752 R6 2.85210 -0.01480 0.00644 -0.11229 -0.10121 2.75089 R7 2.63983 0.05890 -0.14985 0.42014 0.27163 2.91146 R8 2.20101 0.00568 0.06380 0.11722 0.18103 2.38204 R9 1.99936 0.00721 -0.00807 0.01691 0.00883 2.00820 A1 2.19309 0.01495 0.03385 0.04386 0.07804 2.27113 A2 2.09152 -0.00853 -0.00023 -0.03150 -0.03027 2.06124 A3 1.99761 -0.00680 -0.03410 -0.01405 -0.05178 1.94583 A4 2.20393 0.01573 0.03987 0.01529 0.05751 2.26144 A5 1.91253 0.00464 -0.00086 0.03659 0.03061 1.94314 A6 2.16668 -0.02032 -0.03904 -0.05153 -0.08834 2.07834 A7 1.74349 0.02161 0.00375 0.13341 0.14482 1.88831 A8 1.80727 0.00480 0.01833 0.00374 0.02046 1.82773 A9 1.95968 -0.02660 0.01082 -0.17017 -0.16694 1.79274 A10 1.74943 -0.00132 -0.06572 0.04425 -0.00792 1.74151 A11 1.79889 0.02424 0.05105 0.06297 0.08583 1.88473 A12 1.40272 0.06180 0.19480 0.15038 0.35430 1.75702 A13 2.37744 -0.02530 -0.11054 0.02331 -0.09003 2.28741 A14 2.06803 -0.02345 -0.06588 -0.08845 -0.14260 1.92543 D1 0.02989 0.00111 0.01082 -0.00821 0.00603 0.03592 D2 -3.12171 0.00632 0.00703 0.03041 0.04141 -3.08030 D3 3.12376 -0.00863 -0.00674 -0.05091 -0.05740 3.06636 D4 -0.02784 -0.00342 -0.01052 -0.01229 -0.02202 -0.04986 D5 -3.11858 0.00905 0.00831 0.04137 0.05812 -3.06046 D6 0.06771 0.01748 0.02441 0.07915 0.10972 0.17743 D7 -0.03054 -0.01211 -0.01107 -0.05600 -0.06043 -0.09096 D8 3.10131 -0.00679 -0.01458 -0.01794 -0.02831 3.07301 D9 -0.08770 -0.02391 -0.03254 -0.10499 -0.12897 -0.21667 D10 1.37315 0.03926 0.15799 0.05295 0.21460 1.58775 D11 -2.76938 0.02202 0.08028 -0.00318 0.08530 -2.68408 D12 0.07445 0.02219 0.02718 0.09809 0.10919 0.18364 D13 -1.62192 -0.00375 0.03581 -0.02921 0.01322 -1.60870 D14 2.54106 -0.02640 -0.07643 -0.07420 -0.12246 2.41860 Item Value Threshold Converged? Maximum Force 0.061804 0.000450 NO RMS Force 0.021166 0.000300 NO Maximum Displacement 0.574013 0.001800 NO RMS Displacement 0.143327 0.001200 NO Predicted change in Energy=-2.808769D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.058066 2.413848 -0.055705 2 1 0 -0.009202 2.563851 -0.115366 3 6 0 1.766230 1.284952 0.135634 4 1 0 1.427908 0.283836 0.241586 5 8 0 1.852549 3.502300 -0.047543 6 8 0 3.112503 1.548022 0.223532 7 6 0 3.237367 3.054380 -0.074758 8 1 0 3.430265 3.030467 -1.320201 9 1 0 3.835017 3.808176 0.376819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079408 0.000000 3 C 1.346297 2.202441 0.000000 4 H 2.182228 2.718671 1.062036 0.000000 5 O 1.347589 2.086002 2.226575 3.259206 0.000000 6 O 2.246851 3.300274 1.374548 2.106265 2.340976 7 C 2.271563 3.283669 2.310711 3.324173 1.455711 8 H 2.757988 3.674139 2.816965 3.740667 2.081220 9 H 3.137305 4.070456 3.271805 4.270063 2.050323 6 7 8 9 6 O 0.000000 7 C 1.540676 0.000000 8 H 2.163730 1.260520 0.000000 9 H 2.377777 1.062693 1.910114 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 6 0 0.771295 0.885887 0.043815 2 1 0 1.383973 1.774384 0.061723 3 6 0 1.126324 -0.412456 0.015957 4 1 0 2.093943 -0.849809 0.034834 5 8 0 -0.561141 1.036268 -0.090333 6 8 0 0.025365 -1.230014 -0.078236 7 6 0 -1.180359 -0.276275 0.023221 8 1 0 -1.396391 -0.304450 1.264771 9 1 0 -2.098876 -0.253096 -0.510732 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7445241 8.2642791 4.4062828 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 116.9519281855 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\dioxole_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983945 0.012820 0.013339 -0.177513 Ang= 20.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.557054248356E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9963 Calling FoFJK, ICntrl= 2127 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 6 -0.031401087 -0.025938481 0.004340480 2 1 0.004589739 0.006473653 -0.001864485 3 6 -0.012232146 -0.003410314 0.000370235 4 1 0.007713470 -0.006762560 0.001232741 5 8 0.018164052 0.038944771 0.003579639 6 8 0.030926451 0.039597134 0.003541286 7 6 -0.025864218 -0.033685043 -0.087097207 8 1 0.000562334 -0.001392330 0.055028654 9 1 0.007541405 -0.013826830 0.020868658 ------------------------------------------------------------------- Cartesian Forces: Max 0.087097207 RMS 0.026882565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054258005 RMS 0.015232519 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01527 0.01106 0.01354 0.02547 0.03058 Eigenvalues --- 0.07258 0.07722 0.08179 0.09553 0.13545 Eigenvalues --- 0.15573 0.17562 0.20546 0.21660 0.26691 Eigenvalues --- 0.26730 0.28060 0.28886 0.30102 0.38482 Eigenvalues --- 0.64659 RFO step: Lambda=-5.10845045D-02 EMin=-1.52668098D-02 Quartic linear search produced a step of -0.26004. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.05962878 RMS(Int)= 0.02832976 Iteration 2 RMS(Cart)= 0.02653282 RMS(Int)= 0.00554959 Iteration 3 RMS(Cart)= 0.00082815 RMS(Int)= 0.00548011 Iteration 4 RMS(Cart)= 0.00000496 RMS(Int)= 0.00548011 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00548011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03979 -0.00354 -0.00392 -0.01911 -0.02303 2.01676 R2 2.54413 0.01277 0.00143 -0.00932 -0.00936 2.53478 R3 2.54657 0.03314 0.02479 0.09284 0.11574 2.66232 R4 2.00696 0.00404 0.00102 0.01069 0.01171 2.01867 R5 2.59752 0.01399 0.03466 -0.03617 -0.00080 2.59672 R6 2.75089 0.00253 0.02632 -0.05338 -0.02629 2.72460 R7 2.91146 -0.03822 -0.07063 0.03930 -0.02967 2.88179 R8 2.38204 -0.05426 -0.04707 -0.24697 -0.29404 2.08800 R9 2.00820 0.00330 -0.00230 0.02282 0.02053 2.02872 A1 2.27113 0.01176 -0.02029 0.05157 0.03256 2.30370 A2 2.06124 -0.00282 0.00787 -0.02610 -0.01744 2.04380 A3 1.94583 -0.00900 0.01346 -0.02869 -0.01717 1.92866 A4 2.26144 0.01039 -0.01496 0.02156 0.00659 2.26803 A5 1.94314 -0.00176 -0.00796 0.00872 0.00102 1.94416 A6 2.07834 -0.00863 0.02297 -0.03063 -0.00770 2.07065 A7 1.88831 -0.01248 -0.03766 -0.00491 -0.04044 1.84787 A8 1.82773 0.00342 -0.00532 0.00566 0.00331 1.83104 A9 1.79274 0.01850 0.04341 -0.01494 0.02177 1.81451 A10 1.74151 0.01321 0.00206 0.12497 0.12035 1.86186 A11 1.88473 0.00174 -0.02232 0.02313 -0.02127 1.86345 A12 1.75702 0.00127 -0.09213 0.06391 -0.03377 1.72325 A13 2.28741 -0.03061 0.02341 -0.31731 -0.29841 1.98900 A14 1.92543 0.00727 0.03708 0.22290 0.25281 2.17824 D1 0.03592 -0.00027 -0.00157 0.00597 0.00529 0.04121 D2 -3.08030 0.00007 -0.01077 0.02341 0.00917 -3.07113 D3 3.06636 -0.00139 0.01493 -0.03247 -0.01760 3.04876 D4 -0.04986 -0.00104 0.00573 -0.01503 -0.01372 -0.06358 D5 -3.06046 0.00198 -0.01511 0.07539 0.05706 -3.00340 D6 0.17743 0.00184 -0.02853 0.10312 0.07257 0.25000 D7 -0.09096 -0.00234 0.01571 -0.06846 -0.04873 -0.13969 D8 3.07301 -0.00234 0.00736 -0.05386 -0.04555 3.02745 D9 -0.21667 -0.00596 0.03354 -0.13325 -0.09859 -0.31525 D10 1.58775 0.00325 -0.05580 -0.03543 -0.09205 1.49570 D11 -2.68408 0.01771 -0.02218 0.27409 0.26052 -2.42356 D12 0.18364 0.00643 -0.02839 0.12449 0.09719 0.28083 D13 -1.60870 -0.01235 -0.00344 -0.02105 -0.02541 -1.63411 D14 2.41860 0.00338 0.03184 -0.16401 -0.11602 2.30258 Item Value Threshold Converged? Maximum Force 0.054258 0.000450 NO RMS Force 0.015233 0.000300 NO Maximum Displacement 0.241723 0.001800 NO RMS Displacement 0.078507 0.001200 NO Predicted change in Energy=-3.574705D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043595 2.410689 -0.063776 2 1 0 -0.012196 2.560457 -0.106672 3 6 0 1.786807 1.311450 0.132486 4 1 0 1.486408 0.294679 0.263093 5 8 0 1.855663 3.561938 -0.063580 6 8 0 3.125257 1.616060 0.195580 7 6 0 3.211345 3.088333 -0.192439 8 1 0 3.403047 2.965964 -1.273700 9 1 0 3.810778 3.680262 0.473008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067224 0.000000 3 C 1.341346 2.203095 0.000000 4 H 2.186418 2.741585 1.068232 0.000000 5 O 1.408839 2.119839 2.260061 3.304246 0.000000 6 O 2.243216 3.290419 1.374124 2.106284 2.337835 7 C 2.274839 3.267603 2.300478 3.314728 1.441797 8 H 2.709107 3.631842 2.706845 3.629187 2.052796 9 H 3.091480 4.025559 3.134276 4.112047 2.030862 6 7 8 9 6 O 0.000000 7 C 1.524978 0.000000 8 H 2.014496 1.104921 0.000000 9 H 2.192678 1.073555 1.930662 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 6 0 0.803950 0.874336 0.051762 2 1 0 1.407165 1.754531 0.070604 3 6 0 1.119065 -0.428820 0.010575 4 1 0 2.075855 -0.903775 0.020058 5 8 0 -0.584987 1.051347 -0.104276 6 8 0 -0.004663 -1.213270 -0.089892 7 6 0 -1.173018 -0.250315 0.092378 8 1 0 -1.321072 -0.370222 1.180749 9 1 0 -1.944736 -0.356357 -0.646354 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7789904 8.2593158 4.4243560 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1894014913 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\dioxole_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001281 -0.001486 0.003950 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.785214539225E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 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 6 -0.009465031 0.005769276 0.005187224 2 1 0.000958757 0.007162181 -0.002284301 3 6 -0.010045647 -0.005484579 0.001733033 4 1 0.007569443 -0.003977002 0.000669377 5 8 -0.010238281 0.003201397 -0.003299504 6 8 0.019032420 0.017677467 0.001335172 7 6 -0.016344694 -0.031592576 -0.007554049 8 1 0.010419270 0.010522000 0.000322936 9 1 0.008113763 -0.003278164 0.003890113 ------------------------------------------------------------------- Cartesian Forces: Max 0.031592576 RMS 0.010275165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018003621 RMS 0.006690465 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.28D-02 DEPred=-3.57D-02 R= 6.38D-01 TightC=F SS= 1.41D+00 RLast= 6.31D-01 DXNew= 8.4853D-01 1.8943D+00 Trust test= 6.38D-01 RLast= 6.31D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.09121 0.01106 0.01356 0.02540 0.03047 Eigenvalues --- 0.07069 0.07620 0.08495 0.09399 0.11419 Eigenvalues --- 0.13969 0.16014 0.18560 0.21059 0.21865 Eigenvalues --- 0.26662 0.27450 0.28683 0.29837 0.38531 Eigenvalues --- 0.63909 RFO step: Lambda=-9.39108035D-02 EMin=-9.12101834D-02 I= 1 Eig= -9.12D-02 Dot1= -9.26D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.26D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.73D-03. Quartic linear search produced a step of 0.06205. Iteration 1 RMS(Cart)= 0.08001928 RMS(Int)= 0.01837763 Iteration 2 RMS(Cart)= 0.01693889 RMS(Int)= 0.00651567 Iteration 3 RMS(Cart)= 0.00007115 RMS(Int)= 0.00651520 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00651520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01676 0.00015 -0.00143 -0.01577 -0.01720 1.99956 R2 2.53478 0.01469 -0.00058 0.03763 0.03284 2.56761 R3 2.66232 -0.00294 0.00718 0.09732 0.10407 2.76639 R4 2.01867 0.00174 0.00073 0.00394 0.00466 2.02333 R5 2.59672 0.01220 -0.00005 0.10918 0.10646 2.70318 R6 2.72460 0.00980 -0.00163 0.05955 0.06263 2.78723 R7 2.88179 -0.01800 -0.00184 -0.29272 -0.29221 2.58959 R8 2.08800 0.00033 -0.01825 -0.16070 -0.17894 1.90905 R9 2.02872 0.00513 0.00127 0.01533 0.01660 2.04533 A1 2.30370 0.01023 0.00202 0.02730 0.03020 2.33390 A2 2.04380 -0.00475 -0.00108 -0.02268 -0.02248 2.02133 A3 1.92866 -0.00540 -0.00107 0.00098 -0.00331 1.92535 A4 2.26803 0.00859 0.00041 0.05857 0.06141 2.32944 A5 1.94416 -0.00027 0.00006 -0.00517 -0.01007 1.93409 A6 2.07065 -0.00831 -0.00048 -0.05294 -0.05105 2.01959 A7 1.84787 0.00019 -0.00251 -0.10721 -0.10156 1.74631 A8 1.83104 -0.00125 0.00021 -0.01547 -0.01349 1.81755 A9 1.81451 0.00624 0.00135 0.16696 0.16133 1.97584 A10 1.86186 0.00417 0.00747 -0.02951 -0.02220 1.83966 A11 1.86345 0.00273 -0.00132 0.04976 0.02425 1.88771 A12 1.72325 0.00864 -0.00210 -0.06226 -0.06480 1.65845 A13 1.98900 -0.01086 -0.01852 0.14229 0.10564 2.09464 A14 2.17824 -0.00795 0.01569 -0.21017 -0.19362 1.98462 D1 0.04121 -0.00031 0.00033 -0.01219 -0.01069 0.03052 D2 -3.07113 -0.00080 0.00057 -0.03040 -0.02761 -3.09874 D3 3.04876 -0.00018 -0.00109 0.03874 0.04004 3.08880 D4 -0.06358 -0.00066 -0.00085 0.02053 0.02312 -0.04047 D5 -3.00340 0.00123 0.00354 -0.06560 -0.05791 -3.06132 D6 0.25000 -0.00018 0.00450 -0.11207 -0.10286 0.14714 D7 -0.13969 -0.00057 -0.00302 0.04444 0.04378 -0.09591 D8 3.02745 -0.00130 -0.00283 0.02654 0.02816 3.05562 D9 -0.31525 -0.00288 -0.00612 0.09773 0.09824 -0.21702 D10 1.49570 0.01026 -0.00571 0.08152 0.07676 1.57245 D11 -2.42356 0.00517 0.01617 -0.17183 -0.15857 -2.58213 D12 0.28083 0.00107 0.00603 -0.07792 -0.08101 0.19982 D13 -1.63411 -0.00768 -0.00158 -0.06887 -0.07086 -1.70497 D14 2.30258 0.00283 -0.00720 0.15425 0.16156 2.46414 Item Value Threshold Converged? Maximum Force 0.018004 0.000450 NO RMS Force 0.006690 0.000300 NO Maximum Displacement 0.298312 0.001800 NO RMS Displacement 0.084852 0.001200 NO Predicted change in Energy=-2.616325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001714 2.422265 -0.059122 2 1 0 -0.043511 2.581047 -0.102836 3 6 0 1.777824 1.320290 0.112442 4 1 0 1.561693 0.278396 0.231368 5 8 0 1.831713 3.627537 -0.097197 6 8 0 3.163189 1.674823 0.148377 7 6 0 3.173086 3.015416 -0.135470 8 1 0 3.386002 2.896670 -1.115840 9 1 0 3.858994 3.673390 0.382278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.058121 0.000000 3 C 1.358723 2.225559 0.000000 4 H 2.234757 2.826761 1.070701 0.000000 5 O 1.463908 2.147472 2.317378 3.376035 0.000000 6 O 2.296454 3.341748 1.430463 2.126426 2.376179 7 C 2.252224 3.245958 2.209451 3.197255 1.474937 8 H 2.650762 3.589897 2.565129 3.463875 1.996901 9 H 3.150269 4.081434 3.152961 4.101994 2.083715 6 7 8 9 6 O 0.000000 7 C 1.370350 0.000000 8 H 1.772230 1.010227 0.000000 9 H 2.129114 1.082341 1.752534 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 6 0 1.130523 0.460317 0.032040 2 1 0 2.035394 1.008552 0.048368 3 6 0 0.836420 -0.865752 -0.002211 4 1 0 1.435220 -1.753350 0.000788 5 8 0 -0.094805 1.255343 -0.065591 6 8 0 -0.577646 -1.071261 -0.068603 7 6 0 -1.104992 0.187473 0.055303 8 1 0 -1.293697 0.107321 1.044507 9 1 0 -1.969017 0.472597 -0.530895 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8991269 8.1579443 4.3721228 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.3153008072 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\dioxole_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976048 -0.004695 -0.006189 0.217418 Ang= -25.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.575353937037E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 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 6 0.027357384 0.011021431 0.007249446 2 1 -0.001818880 0.005349263 -0.001378321 3 6 -0.004441205 0.013980338 0.000498445 4 1 0.005282747 0.001493135 -0.000251320 5 8 -0.018841767 -0.049624358 0.008054228 6 8 -0.031428675 -0.068684855 0.044597317 7 6 0.001506223 0.067490185 -0.005453410 8 1 0.021094864 0.022481969 -0.068974442 9 1 0.001289309 -0.003507108 0.015658057 ------------------------------------------------------------------- Cartesian Forces: Max 0.068974442 RMS 0.028759942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070891227 RMS 0.021065116 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 ITU= 0 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82077. Iteration 1 RMS(Cart)= 0.06576158 RMS(Int)= 0.00724018 Iteration 2 RMS(Cart)= 0.00703096 RMS(Int)= 0.00090630 Iteration 3 RMS(Cart)= 0.00001811 RMS(Int)= 0.00090611 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99956 0.00266 0.01412 0.00000 0.01412 2.01368 R2 2.56761 -0.01371 -0.02695 0.00000 -0.02644 2.54118 R3 2.76639 -0.02990 -0.08541 0.00000 -0.08538 2.68101 R4 2.02333 -0.00255 -0.00383 0.00000 -0.00383 2.01950 R5 2.70318 -0.01227 -0.08738 0.00000 -0.08702 2.61616 R6 2.78723 -0.00610 -0.05140 0.00000 -0.05202 2.73521 R7 2.58959 0.07089 0.23983 0.00000 0.23960 2.82918 R8 1.90905 0.06874 0.14687 0.00000 0.14687 2.05593 R9 2.04533 0.00618 -0.01363 0.00000 -0.01363 2.03170 A1 2.33390 0.00100 -0.02479 0.00000 -0.02487 2.30903 A2 2.02133 -0.00852 0.01845 0.00000 0.01829 2.03961 A3 1.92535 0.00724 0.00271 0.00000 0.00311 1.92846 A4 2.32944 0.00353 -0.05040 0.00000 -0.05073 2.27871 A5 1.93409 0.00266 0.00826 0.00000 0.00892 1.94301 A6 2.01959 -0.00623 0.04190 0.00000 0.04160 2.06119 A7 1.74631 0.02334 0.08336 0.00000 0.08238 1.82869 A8 1.81755 0.00165 0.01108 0.00000 0.01101 1.82856 A9 1.97584 -0.03813 -0.13242 0.00000 -0.13174 1.84410 A10 1.83966 0.00064 0.01822 0.00000 0.01839 1.85806 A11 1.88771 0.01136 -0.01991 0.00000 -0.01662 1.87108 A12 1.65845 0.03777 0.05319 0.00000 0.05341 1.71186 A13 2.09464 -0.00358 -0.08670 0.00000 -0.08441 2.01023 A14 1.98462 -0.00593 0.15892 0.00000 0.15894 2.14356 D1 0.03052 0.00063 0.00877 0.00000 0.00860 0.03912 D2 -3.09874 0.00457 0.02266 0.00000 0.02239 -3.07635 D3 3.08880 -0.00421 -0.03286 0.00000 -0.03328 3.05552 D4 -0.04047 -0.00027 -0.01897 0.00000 -0.01948 -0.05995 D5 -3.06132 0.00822 0.04753 0.00000 0.04701 -3.01430 D6 0.14714 0.01177 0.08443 0.00000 0.08387 0.23100 D7 -0.09591 -0.00817 -0.03594 0.00000 -0.03637 -0.13228 D8 3.05562 -0.00507 -0.02312 0.00000 -0.02381 3.03181 D9 -0.21702 -0.01089 -0.08063 0.00000 -0.08177 -0.29879 D10 1.57245 0.01854 -0.06300 0.00000 -0.06316 1.50930 D11 -2.58213 0.01792 0.13015 0.00000 0.13099 -2.45114 D12 0.19982 0.00995 0.06649 0.00000 0.06799 0.26781 D13 -1.70497 0.00016 0.05816 0.00000 0.05825 -1.64672 D14 2.46414 -0.01836 -0.13261 0.00000 -0.13486 2.32928 Item Value Threshold Converged? Maximum Force 0.070891 0.000450 NO RMS Force 0.021065 0.000300 NO Maximum Displacement 0.245392 0.001800 NO RMS Displacement 0.069499 0.001200 NO Predicted change in Energy=-2.847911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035725 2.413067 -0.063125 2 1 0 -0.018228 2.564101 -0.106235 3 6 0 1.785231 1.313221 0.128940 4 1 0 1.499674 0.291512 0.257907 5 8 0 1.850521 3.574470 -0.069527 6 8 0 3.132607 1.625965 0.186987 7 6 0 3.204319 3.075016 -0.182525 8 1 0 3.399853 2.952268 -1.245696 9 1 0 3.821001 3.680213 0.457274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065592 0.000000 3 C 1.344734 2.207368 0.000000 4 H 2.195292 2.757043 1.068675 0.000000 5 O 1.418728 2.124715 2.270880 3.317849 0.000000 6 O 2.253664 3.300582 1.384413 2.110039 2.346532 7 C 2.270514 3.263689 2.283581 3.293583 1.447409 8 H 2.697835 3.623855 2.680131 3.598767 2.042288 9 H 3.103906 4.037689 3.139237 4.112372 2.042424 6 7 8 9 6 O 0.000000 7 C 1.497140 0.000000 8 H 1.970553 1.087949 0.000000 9 H 2.183317 1.075129 1.899310 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 6 0 0.842970 0.845482 0.048333 2 1 0 1.478348 1.700723 0.066851 3 6 0 1.101791 -0.473484 0.007709 4 1 0 2.031912 -0.999682 0.015218 5 8 0 -0.548070 1.083383 -0.097264 6 8 0 -0.064872 -1.212835 -0.086408 7 6 0 -1.165485 -0.212761 0.086597 8 1 0 -1.315199 -0.333771 1.157380 9 1 0 -1.967181 -0.287074 -0.625908 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7712996 8.2641313 4.4136292 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1895588989 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\dioxole_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 -0.000725 -0.001462 0.020076 Ang= -2.31 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980227 0.003798 0.004832 -0.197781 Ang= 22.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.794316901502E-01 A.U. after 11 cycles NFock= 10 Conv=0.22D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 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 6 -0.002050722 0.006541891 0.006102655 2 1 0.000476439 0.006813947 -0.002095351 3 6 -0.008575957 -0.001108803 0.001337865 4 1 0.007243195 -0.002919765 0.000457253 5 8 -0.011833356 -0.007003150 -0.001582600 6 8 0.009174817 0.008345698 0.007160130 7 6 -0.012758911 -0.018860913 -0.006632818 8 1 0.011852662 0.011921775 -0.010355212 9 1 0.006471834 -0.003730680 0.005608078 ------------------------------------------------------------------- Cartesian Forces: Max 0.018860913 RMS 0.007956699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012978005 RMS 0.006007508 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01105 0.01350 0.02531 0.03042 0.06296 Eigenvalues --- 0.07085 0.08106 0.08704 0.09560 0.13882 Eigenvalues --- 0.15573 0.18444 0.20966 0.21817 0.25735 Eigenvalues --- 0.26967 0.28149 0.28713 0.31467 0.38580 Eigenvalues --- 0.66510 RFO step: Lambda=-1.10259673D-02 EMin= 1.10526128D-02 Quartic linear search produced a step of -0.00175. Iteration 1 RMS(Cart)= 0.06323794 RMS(Int)= 0.00370749 Iteration 2 RMS(Cart)= 0.00339965 RMS(Int)= 0.00104307 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00104306 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01368 0.00058 0.00001 0.00027 0.00027 2.01395 R2 2.54118 0.00818 -0.00001 -0.00521 -0.00544 2.53573 R3 2.68101 -0.00882 -0.00003 -0.02406 -0.02417 2.65684 R4 2.01950 0.00091 0.00000 -0.00399 -0.00399 2.01551 R5 2.61616 0.00678 -0.00003 0.03665 0.03656 2.65272 R6 2.73521 0.00737 -0.00002 0.02499 0.02500 2.76021 R7 2.82918 -0.00781 0.00009 -0.09678 -0.09638 2.73281 R8 2.05593 0.01090 0.00006 0.02690 0.02695 2.08288 R9 2.03170 0.00495 -0.00001 0.02176 0.02176 2.05346 A1 2.30903 0.00889 -0.00001 0.08028 0.08002 2.38905 A2 2.03961 -0.00499 0.00001 -0.05836 -0.05888 1.98073 A3 1.92846 -0.00391 0.00000 -0.01640 -0.01697 1.91149 A4 2.27871 0.00789 -0.00002 0.10521 0.10522 2.38393 A5 1.94301 -0.00016 0.00000 -0.01314 -0.01320 1.92981 A6 2.06119 -0.00773 0.00002 -0.09204 -0.09196 1.96923 A7 1.82869 0.00444 0.00003 0.01761 0.01828 1.84697 A8 1.82856 -0.00005 0.00000 0.01954 0.01973 1.84829 A9 1.84410 -0.00139 -0.00005 -0.01136 -0.01263 1.83147 A10 1.85806 0.00413 0.00001 0.05993 0.05839 1.91644 A11 1.87108 0.00330 -0.00001 0.01269 0.01076 1.88185 A12 1.71186 0.01298 0.00002 0.12307 0.12207 1.83393 A13 2.01023 -0.01044 -0.00004 -0.09370 -0.09404 1.91619 A14 2.14356 -0.00732 0.00006 -0.07491 -0.07379 2.06977 D1 0.03912 -0.00015 0.00000 -0.01559 -0.01631 0.02281 D2 -3.07635 0.00026 0.00001 -0.01560 -0.01735 -3.09370 D3 3.05552 -0.00078 -0.00001 0.03516 0.03502 3.09054 D4 -0.05995 -0.00037 -0.00001 0.03514 0.03398 -0.02597 D5 -3.01430 0.00250 0.00002 0.03387 0.03057 -2.98373 D6 0.23100 0.00191 0.00003 -0.01878 -0.01812 0.21288 D7 -0.13228 -0.00194 -0.00001 -0.04118 -0.04169 -0.17397 D8 3.03181 -0.00183 -0.00001 -0.04432 -0.04548 2.98633 D9 -0.29879 -0.00390 -0.00003 -0.00938 -0.01013 -0.30892 D10 1.50930 0.01138 -0.00002 0.14372 0.14473 1.65403 D11 -2.45114 0.00738 0.00005 0.10040 0.10037 -2.35077 D12 0.26781 0.00222 0.00002 0.02508 0.02550 0.29331 D13 -1.64672 -0.00637 0.00002 -0.07900 -0.08081 -1.72753 D14 2.32928 -0.00056 -0.00005 -0.02021 -0.01778 2.31150 Item Value Threshold Converged? Maximum Force 0.012978 0.000450 NO RMS Force 0.006008 0.000300 NO Maximum Displacement 0.168033 0.001800 NO RMS Displacement 0.062873 0.001200 NO Predicted change in Energy=-6.239571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997963 2.406544 -0.041636 2 1 0 -0.042109 2.630441 -0.104210 3 6 0 1.755366 1.314657 0.144624 4 1 0 1.588593 0.270122 0.281333 5 8 0 1.820418 3.545682 -0.092582 6 8 0 3.115093 1.660056 0.193437 7 6 0 3.186984 3.045046 -0.216385 8 1 0 3.478822 3.014871 -1.278831 9 1 0 3.809574 3.602415 0.478247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065737 0.000000 3 C 1.341853 2.241455 0.000000 4 H 2.239967 2.894639 1.066562 0.000000 5 O 1.405939 2.075286 2.244543 3.304973 0.000000 6 O 2.257153 3.316348 1.403759 2.066360 2.305119 7 C 2.286926 3.257533 2.274665 3.240799 1.460639 8 H 2.838199 3.731551 2.808425 3.679772 2.106952 9 H 3.099281 4.014903 3.092719 4.009452 2.070218 6 7 8 9 6 O 0.000000 7 C 1.446139 0.000000 8 H 2.033567 1.102212 0.000000 9 H 2.082349 1.086643 1.882001 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 6 0 1.055414 0.594322 0.039711 2 1 0 1.845991 1.308137 0.075097 3 6 0 0.943043 -0.742686 0.020942 4 1 0 1.607342 -1.576551 0.051459 5 8 0 -0.217931 1.174724 -0.095896 6 8 0 -0.403427 -1.122918 -0.092999 7 6 0 -1.173803 0.086651 0.093501 8 1 0 -1.503034 0.057605 1.144992 9 1 0 -1.927367 0.166640 -0.685303 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7075769 8.4469226 4.4548530 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.3423801384 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\dioxole_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990652 0.001331 0.005755 0.136282 Ang= 15.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.853037245505E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9944 Calling FoFJK, ICntrl= 2127 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 6 -0.000288500 0.003570338 0.003562161 2 1 -0.000752038 0.000790363 -0.000383528 3 6 0.000045429 -0.006423810 0.002080405 4 1 0.000099739 -0.001187906 0.000336460 5 8 -0.000571649 0.004670561 -0.007805105 6 8 0.002306450 -0.011043551 0.002160617 7 6 -0.004178428 0.001329558 -0.001915739 8 1 0.000810681 0.006827020 -0.000126751 9 1 0.002528316 0.001467428 0.002091481 ------------------------------------------------------------------- Cartesian Forces: Max 0.011043551 RMS 0.003712311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011703766 RMS 0.003024504 Search for a local minimum. Step number 8 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 8 DE= -5.87D-03 DEPred=-6.24D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 1.4270D+00 1.0529D+00 Trust test= 9.41D-01 RLast= 3.51D-01 DXMaxT set to 1.05D+00 ITU= 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01095 0.01273 0.02462 0.02961 0.05741 Eigenvalues --- 0.07159 0.08097 0.08806 0.09738 0.13776 Eigenvalues --- 0.16135 0.19005 0.20080 0.22667 0.26518 Eigenvalues --- 0.27017 0.28353 0.30535 0.33542 0.40334 Eigenvalues --- 0.63443 RFO step: Lambda=-3.16006726D-03 EMin= 1.09502181D-02 Quartic linear search produced a step of 0.05562. Iteration 1 RMS(Cart)= 0.04968910 RMS(Int)= 0.00219096 Iteration 2 RMS(Cart)= 0.00219520 RMS(Int)= 0.00084803 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00084803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01395 0.00092 0.00002 0.00371 0.00372 2.01767 R2 2.53573 0.00736 -0.00030 0.01180 0.01183 2.54757 R3 2.65684 0.00201 -0.00134 0.00602 0.00470 2.66154 R4 2.01551 0.00119 -0.00022 0.00432 0.00410 2.01961 R5 2.65272 0.00188 0.00203 -0.00403 -0.00179 2.65093 R6 2.76021 -0.00015 0.00139 0.00198 0.00296 2.76316 R7 2.73281 0.01170 -0.00536 0.03151 0.02603 2.75884 R8 2.08288 0.00015 0.00150 -0.02568 -0.02418 2.05870 R9 2.05346 0.00354 0.00121 0.01858 0.01980 2.07325 A1 2.38905 -0.00081 0.00445 0.01718 0.02175 2.41080 A2 1.98073 -0.00215 -0.00328 -0.03565 -0.03884 1.94189 A3 1.91149 0.00300 -0.00094 0.02117 0.01888 1.93037 A4 2.38393 0.00107 0.00585 0.00994 0.01614 2.40006 A5 1.92981 -0.00151 -0.00073 0.00070 -0.00087 1.92894 A6 1.96923 0.00045 -0.00512 -0.01096 -0.01570 1.95353 A7 1.84697 -0.00114 0.00102 -0.00270 -0.00426 1.84270 A8 1.84829 -0.00173 0.00110 0.00100 0.00038 1.84867 A9 1.83147 0.00197 -0.00070 0.02358 0.02058 1.85204 A10 1.91644 -0.00346 0.00325 -0.04890 -0.04612 1.87032 A11 1.88185 0.00011 0.00060 0.02373 0.02513 1.90698 A12 1.83393 0.00492 0.00679 0.05007 0.05792 1.89185 A13 1.91619 -0.00055 -0.00523 -0.02039 -0.02555 1.89064 A14 2.06977 -0.00239 -0.00410 -0.02268 -0.02674 2.04303 D1 0.02281 -0.00006 -0.00091 -0.03779 -0.03925 -0.01644 D2 -3.09370 -0.00058 -0.00097 -0.01926 -0.02068 -3.11438 D3 3.09054 0.00060 0.00195 0.01269 0.01473 3.10527 D4 -0.02597 0.00008 0.00189 0.03121 0.03330 0.00733 D5 -2.98373 -0.00027 0.00170 -0.05747 -0.05717 -3.04090 D6 0.21288 -0.00076 -0.00101 -0.09690 -0.09795 0.11493 D7 -0.17397 0.00145 -0.00232 0.04989 0.04720 -0.12677 D8 2.98633 0.00104 -0.00253 0.06342 0.06028 3.04661 D9 -0.30892 0.00165 -0.00056 0.12335 0.12241 -0.18652 D10 1.65403 0.00677 0.00805 0.17130 0.17807 1.83209 D11 -2.35077 0.00124 0.00558 0.12406 0.12933 -2.22144 D12 0.29331 -0.00134 0.00142 -0.10296 -0.10197 0.19134 D13 -1.72753 -0.00040 -0.00450 -0.07963 -0.08510 -1.81263 D14 2.31150 -0.00043 -0.00099 -0.07252 -0.07429 2.23721 Item Value Threshold Converged? Maximum Force 0.011704 0.000450 NO RMS Force 0.003025 0.000300 NO Maximum Displacement 0.161210 0.001800 NO RMS Displacement 0.049642 0.001200 NO Predicted change in Energy=-1.791279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996534 2.401519 -0.030229 2 1 0 -0.038936 2.656778 -0.081629 3 6 0 1.750835 1.299466 0.153950 4 1 0 1.593544 0.257356 0.331292 5 8 0 1.811358 3.540785 -0.177890 6 8 0 3.114030 1.630482 0.150980 7 6 0 3.183487 3.038177 -0.229700 8 1 0 3.508746 3.097957 -1.267711 9 1 0 3.791105 3.567313 0.514936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067707 0.000000 3 C 1.348115 2.258557 0.000000 4 H 2.254895 2.931334 1.068729 0.000000 5 O 1.408428 2.052882 2.266560 3.329807 0.000000 6 O 2.260779 3.323942 1.402811 2.056663 2.335459 7 C 2.286457 3.248293 2.285344 3.252014 1.462203 8 H 2.885757 3.766627 2.888934 3.780717 2.065170 9 H 3.076672 3.981731 3.071830 3.977287 2.097644 6 7 8 9 6 O 0.000000 7 C 1.459914 0.000000 8 H 2.078935 1.089418 0.000000 9 H 2.083797 1.097118 1.864900 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 6 0 0.994992 0.688122 0.016223 2 1 0 1.695526 1.493576 0.038475 3 6 0 1.014646 -0.659839 0.021572 4 1 0 1.747761 -1.437293 0.038568 5 8 0 -0.328413 1.164170 -0.058928 6 8 0 -0.289248 -1.170960 -0.059026 7 6 0 -1.178810 -0.019424 0.059262 8 1 0 -1.601033 -0.012902 1.063511 9 1 0 -1.885931 -0.042214 -0.779265 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7094577 8.3158527 4.3957756 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.0880025251 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\dioxole_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998897 0.003194 0.004050 -0.046667 Ang= 5.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.870188865306E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 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 6 0.002703573 0.000858723 0.001105373 2 1 -0.000799285 -0.002165048 0.000468589 3 6 -0.002387941 0.003062527 0.001784127 4 1 -0.001513688 0.000354711 -0.000298959 5 8 0.001787041 -0.004906086 -0.000611951 6 8 0.000265559 0.001549741 -0.003121134 7 6 -0.002157946 0.000868460 0.004773397 8 1 0.003765218 0.000658168 -0.004056969 9 1 -0.001662531 -0.000281196 -0.000042473 ------------------------------------------------------------------- Cartesian Forces: Max 0.004906086 RMS 0.002257062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005025793 RMS 0.001667051 Search for a local minimum. Step number 9 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.72D-03 DEPred=-1.79D-03 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 1.7707D+00 1.0445D+00 Trust test= 9.58D-01 RLast= 3.48D-01 DXMaxT set to 1.05D+00 ITU= 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00827 0.01133 0.02560 0.02910 0.05892 Eigenvalues --- 0.07862 0.08494 0.08952 0.10460 0.13875 Eigenvalues --- 0.16176 0.19008 0.20774 0.23317 0.26601 Eigenvalues --- 0.27363 0.28401 0.30687 0.33219 0.39759 Eigenvalues --- 0.67747 RFO step: Lambda=-1.20162143D-03 EMin= 8.27041455D-03 Quartic linear search produced a step of 0.09718. Iteration 1 RMS(Cart)= 0.04589733 RMS(Int)= 0.00161281 Iteration 2 RMS(Cart)= 0.00171946 RMS(Int)= 0.00058625 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00058624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01767 0.00023 0.00036 0.00283 0.00319 2.02087 R2 2.54757 -0.00474 0.00115 -0.00596 -0.00454 2.54302 R3 2.66154 -0.00162 0.00046 -0.00937 -0.00888 2.65266 R4 2.01961 -0.00017 0.00040 0.00141 0.00180 2.02141 R5 2.65093 0.00140 -0.00017 0.00125 0.00123 2.65216 R6 2.76316 -0.00181 0.00029 -0.00347 -0.00344 2.75973 R7 2.75884 -0.00123 0.00253 -0.00899 -0.00662 2.75222 R8 2.05870 0.00503 -0.00235 0.01835 0.01600 2.07471 R9 2.07325 -0.00109 0.00192 0.00390 0.00583 2.07908 A1 2.41080 -0.00207 0.00211 -0.00988 -0.00744 2.40335 A2 1.94189 0.00265 -0.00377 0.00992 0.00647 1.94836 A3 1.93037 -0.00057 0.00183 0.00013 0.00110 1.93147 A4 2.40006 -0.00160 0.00157 -0.00164 0.00026 2.40032 A5 1.92894 0.00008 -0.00008 -0.00787 -0.00863 1.92031 A6 1.95353 0.00153 -0.00153 0.00943 0.00823 1.96176 A7 1.84270 0.00231 -0.00041 0.01871 0.01638 1.85908 A8 1.84867 0.00051 0.00004 0.02010 0.01855 1.86722 A9 1.85204 -0.00219 0.00200 -0.01087 -0.01066 1.84138 A10 1.87032 0.00201 -0.00448 0.02684 0.02277 1.89309 A11 1.90698 -0.00045 0.00244 -0.00568 -0.00298 1.90400 A12 1.89185 0.00031 0.00563 0.00424 0.01042 1.90227 A13 1.89064 0.00067 -0.00248 -0.00577 -0.00806 1.88258 A14 2.04303 -0.00057 -0.00260 -0.00908 -0.01170 2.03133 D1 -0.01644 0.00011 -0.00381 -0.00744 -0.01128 -0.02773 D2 -3.11438 -0.00007 -0.00201 -0.00481 -0.00702 -3.12140 D3 3.10527 0.00029 0.00143 0.00533 0.00695 3.11221 D4 0.00733 0.00011 0.00324 0.00796 0.01121 0.01854 D5 -3.04090 -0.00024 -0.00556 -0.05191 -0.05778 -3.09868 D6 0.11493 -0.00032 -0.00952 -0.06085 -0.07083 0.04411 D7 -0.12677 0.00022 0.00459 0.04819 0.05316 -0.07360 D8 3.04661 0.00016 0.00586 0.05028 0.05637 3.10298 D9 -0.18652 0.00061 0.01190 0.08907 0.10071 -0.08581 D10 1.83209 0.00086 0.01730 0.10128 0.11818 1.95027 D11 -2.22144 0.00122 0.01257 0.10447 0.11715 -2.10429 D12 0.19134 -0.00076 -0.00991 -0.08478 -0.09455 0.09678 D13 -1.81263 -0.00213 -0.00827 -0.11235 -0.12042 -1.93306 D14 2.23721 -0.00209 -0.00722 -0.09992 -0.10733 2.12989 Item Value Threshold Converged? Maximum Force 0.005026 0.000450 NO RMS Force 0.001667 0.000300 NO Maximum Displacement 0.139949 0.001800 NO RMS Displacement 0.045711 0.001200 NO Predicted change in Energy=-6.498729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993665 2.399908 -0.019012 2 1 0 -0.044448 2.655911 -0.038846 3 6 0 1.743582 1.296748 0.158743 4 1 0 1.584517 0.259779 0.367592 5 8 0 1.807762 3.522526 -0.236792 6 8 0 3.106244 1.626263 0.093373 7 6 0 3.186177 3.040238 -0.246361 8 1 0 3.582804 3.141050 -1.265125 9 1 0 3.750401 3.547410 0.550428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069397 0.000000 3 C 1.345710 2.254644 0.000000 4 H 2.253602 2.925776 1.069684 0.000000 5 O 1.403728 2.054479 2.261560 3.325753 0.000000 6 O 2.252587 3.317306 1.403461 2.063523 2.321826 7 C 2.295391 3.260017 2.298902 3.266987 1.460384 8 H 2.967445 3.859544 2.968432 3.867898 2.086568 9 H 3.039838 3.942447 3.040759 3.941192 2.096230 6 7 8 9 6 O 0.000000 7 C 1.456411 0.000000 8 H 2.089786 1.097887 0.000000 9 H 2.077171 1.100202 1.868007 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 6 0 0.998906 0.683276 0.004827 2 1 0 1.706912 1.484711 0.011242 3 6 0 1.018444 -0.662241 0.016466 4 1 0 1.752069 -1.440712 0.016571 5 8 0 -0.321292 1.159290 -0.025821 6 8 0 -0.292056 -1.162348 -0.030282 7 6 0 -1.187498 -0.015226 0.028245 8 1 0 -1.709375 -0.018263 0.994160 9 1 0 -1.821929 -0.036122 -0.870368 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6435132 8.4097444 4.3958383 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.0995142580 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\dioxole_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000354 0.004637 0.001589 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.877227195911E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 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 6 -0.000453145 0.000716220 -0.000375338 2 1 0.000043618 -0.001516191 0.000240599 3 6 0.000176066 0.002636929 0.002046196 4 1 -0.000497067 0.000948487 -0.000740796 5 8 0.001674571 0.000905004 -0.001119751 6 8 0.003059724 -0.003400094 -0.002097945 7 6 -0.002196436 -0.000098274 0.002927054 8 1 -0.000096720 -0.000189476 0.000189338 9 1 -0.001710610 -0.000002604 -0.001069357 ------------------------------------------------------------------- Cartesian Forces: Max 0.003400094 RMS 0.001537652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003385085 RMS 0.001134106 Search for a local minimum. Step number 10 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -7.04D-04 DEPred=-6.50D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 1.7707D+00 8.9884D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00637 0.01124 0.02551 0.02875 0.05866 Eigenvalues --- 0.08079 0.08457 0.08987 0.09837 0.13703 Eigenvalues --- 0.16766 0.18393 0.22361 0.24790 0.26332 Eigenvalues --- 0.28364 0.28591 0.31639 0.33444 0.40535 Eigenvalues --- 0.66997 RFO step: Lambda=-4.36105920D-04 EMin= 6.36585912D-03 Quartic linear search produced a step of 0.20354. Iteration 1 RMS(Cart)= 0.02511302 RMS(Int)= 0.00063108 Iteration 2 RMS(Cart)= 0.00059590 RMS(Int)= 0.00035085 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00035085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02087 -0.00041 0.00065 -0.00118 -0.00053 2.02034 R2 2.54302 -0.00068 -0.00092 0.00083 0.00008 2.54310 R3 2.65266 -0.00033 -0.00181 -0.00118 -0.00291 2.64975 R4 2.02141 -0.00099 0.00037 -0.00216 -0.00179 2.01962 R5 2.65216 0.00026 0.00025 -0.00198 -0.00168 2.65048 R6 2.75973 -0.00121 -0.00070 -0.00427 -0.00510 2.75463 R7 2.75222 0.00060 -0.00135 0.00655 0.00505 2.75727 R8 2.07471 -0.00023 0.00326 0.00200 0.00526 2.07997 R9 2.07908 -0.00165 0.00119 -0.00439 -0.00320 2.07588 A1 2.40335 -0.00141 -0.00151 -0.01504 -0.01636 2.38699 A2 1.94836 0.00158 0.00132 0.01761 0.01912 1.96748 A3 1.93147 -0.00017 0.00022 -0.00257 -0.00276 1.92871 A4 2.40032 -0.00168 0.00005 -0.00772 -0.00755 2.39278 A5 1.92031 0.00214 -0.00176 0.01306 0.01079 1.93110 A6 1.96176 -0.00043 0.00168 -0.00439 -0.00259 1.95917 A7 1.85908 -0.00130 0.00333 -0.00406 -0.00174 1.85734 A8 1.86722 -0.00339 0.00378 -0.01504 -0.01235 1.85487 A9 1.84138 0.00280 -0.00217 0.01422 0.01099 1.85237 A10 1.89309 -0.00090 0.00463 -0.00505 -0.00013 1.89296 A11 1.90400 -0.00130 -0.00061 -0.00478 -0.00527 1.89873 A12 1.90227 -0.00098 0.00212 -0.00640 -0.00416 1.89811 A13 1.88258 0.00038 -0.00164 0.00628 0.00497 1.88755 A14 2.03133 0.00030 -0.00238 -0.00240 -0.00481 2.02653 D1 -0.02773 0.00035 -0.00230 0.02051 0.01821 -0.00951 D2 -3.12140 -0.00047 -0.00143 -0.00865 -0.01016 -3.13156 D3 3.11221 0.00060 0.00141 0.01573 0.01696 3.12917 D4 0.01854 -0.00022 0.00228 -0.01343 -0.01142 0.00712 D5 -3.09868 -0.00011 -0.01176 -0.02332 -0.03518 -3.13386 D6 0.04411 -0.00029 -0.01442 -0.01983 -0.03422 0.00989 D7 -0.07360 0.00077 0.01082 0.04181 0.05260 -0.02100 D8 3.10298 0.00023 0.01147 0.02076 0.03198 3.13496 D9 -0.08581 0.00057 0.02050 0.04301 0.06374 -0.02207 D10 1.95027 0.00044 0.02406 0.04049 0.06453 2.01480 D11 -2.10429 -0.00071 0.02385 0.03065 0.05480 -2.04949 D12 0.09678 -0.00083 -0.01925 -0.05158 -0.07073 0.02605 D13 -1.93306 -0.00078 -0.02451 -0.05005 -0.07430 -2.00736 D14 2.12989 -0.00076 -0.02185 -0.04704 -0.06889 2.06100 Item Value Threshold Converged? Maximum Force 0.003385 0.000450 NO RMS Force 0.001134 0.000300 NO Maximum Displacement 0.070966 0.001800 NO RMS Displacement 0.025207 0.001200 NO Predicted change in Energy=-2.396517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994722 2.405743 -0.016840 2 1 0 -0.046752 2.647287 -0.016459 3 6 0 1.745768 1.304165 0.166204 4 1 0 1.580184 0.271273 0.385091 5 8 0 1.808904 3.518778 -0.270584 6 8 0 3.109756 1.611679 0.055819 7 6 0 3.184294 3.036344 -0.250287 8 1 0 3.611903 3.160101 -1.256920 9 1 0 3.721926 3.534463 0.567974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069117 0.000000 3 C 1.345752 2.247326 0.000000 4 H 2.249506 2.907509 1.068736 0.000000 5 O 1.402186 2.065801 2.258158 3.320920 0.000000 6 O 2.260351 3.322838 1.402573 2.060267 2.331476 7 C 2.290498 3.262775 2.289818 3.259217 1.457687 8 H 2.992740 3.897112 2.992029 3.894792 2.086220 9 H 3.008930 3.915557 3.006800 3.907546 2.088799 6 7 8 9 6 O 0.000000 7 C 1.459085 0.000000 8 H 2.091183 1.100670 0.000000 9 H 2.081863 1.098509 1.866143 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 6 0 1.010302 0.667326 0.001193 2 1 0 1.747807 1.441339 -0.000112 3 6 0 1.001355 -0.678389 0.005742 4 1 0 1.723677 -1.466068 0.002784 5 8 0 -0.299719 1.167236 -0.006663 6 8 0 -0.314325 -1.164194 -0.008130 7 6 0 -1.183206 0.007876 0.006966 8 1 0 -1.752246 0.014420 0.949105 9 1 0 -1.777589 0.005102 -0.916842 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6824739 8.3732143 4.3927704 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1002762201 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\dioxole_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.000158 0.002249 0.009489 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.879949421599E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 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 6 -0.000060457 -0.000886149 0.000187403 2 1 0.000413469 -0.000166309 -0.000116647 3 6 0.000028766 -0.000269017 0.001074421 4 1 -0.000699530 0.000158934 -0.000320330 5 8 0.000148054 0.001168400 -0.000408137 6 8 0.000423855 0.000599377 -0.001240169 7 6 0.001361194 -0.000075086 -0.000164260 8 1 -0.000836718 -0.000589733 0.001251290 9 1 -0.000778631 0.000059584 -0.000263572 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361194 RMS 0.000657999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001535756 RMS 0.000442531 Search for a local minimum. Step number 11 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 DE= -2.72D-04 DEPred=-2.40D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 1.7707D+00 5.6000D-01 Trust test= 1.14D+00 RLast= 1.87D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00538 0.01125 0.02535 0.02826 0.05939 Eigenvalues --- 0.08079 0.08170 0.09157 0.09719 0.13938 Eigenvalues --- 0.17456 0.18672 0.22605 0.24785 0.26487 Eigenvalues --- 0.28346 0.28558 0.31610 0.33896 0.40458 Eigenvalues --- 0.66905 RFO step: Lambda=-5.40269052D-05 EMin= 5.38042559D-03 Quartic linear search produced a step of 0.17803. Iteration 1 RMS(Cart)= 0.00906469 RMS(Int)= 0.00011033 Iteration 2 RMS(Cart)= 0.00007974 RMS(Int)= 0.00008372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02034 -0.00044 -0.00009 -0.00150 -0.00159 2.01875 R2 2.54310 -0.00042 0.00001 -0.00102 -0.00096 2.54214 R3 2.64975 0.00064 -0.00052 0.00118 0.00068 2.65043 R4 2.01962 -0.00011 -0.00032 -0.00007 -0.00038 2.01923 R5 2.65048 0.00044 -0.00030 -0.00023 -0.00052 2.64996 R6 2.75463 0.00000 -0.00091 0.00208 0.00114 2.75577 R7 2.75727 -0.00033 0.00090 0.00053 0.00139 2.75866 R8 2.07997 -0.00154 0.00094 -0.00681 -0.00587 2.07410 R9 2.07588 -0.00055 -0.00057 -0.00153 -0.00210 2.07378 A1 2.38699 -0.00027 -0.00291 0.00067 -0.00220 2.38479 A2 1.96748 -0.00018 0.00340 -0.00328 0.00016 1.96764 A3 1.92871 0.00045 -0.00049 0.00262 0.00205 1.93076 A4 2.39278 -0.00058 -0.00134 -0.00615 -0.00749 2.38529 A5 1.93110 -0.00027 0.00192 -0.00261 -0.00083 1.93027 A6 1.95917 0.00085 -0.00046 0.00889 0.00844 1.96761 A7 1.85734 -0.00058 -0.00031 -0.00100 -0.00153 1.85581 A8 1.85487 0.00001 -0.00220 0.00310 0.00064 1.85551 A9 1.85237 0.00041 0.00196 -0.00167 0.00004 1.85242 A10 1.89296 -0.00021 -0.00002 0.00141 0.00143 1.89439 A11 1.89873 -0.00047 -0.00094 -0.00296 -0.00385 1.89489 A12 1.89811 -0.00051 -0.00074 -0.00512 -0.00583 1.89228 A13 1.88755 0.00039 0.00088 0.00341 0.00437 1.89192 A14 2.02653 0.00041 -0.00086 0.00442 0.00356 2.03009 D1 -0.00951 0.00011 0.00324 0.00146 0.00468 -0.00483 D2 -3.13156 -0.00027 -0.00181 -0.00876 -0.01056 3.14106 D3 3.12917 0.00030 0.00302 0.00752 0.01046 3.13963 D4 0.00712 -0.00009 -0.00203 -0.00270 -0.00478 0.00235 D5 -3.13386 0.00002 -0.00626 -0.00256 -0.00884 3.14048 D6 0.00989 -0.00012 -0.00609 -0.00706 -0.01314 -0.00325 D7 -0.02100 0.00025 0.00936 0.01123 0.02059 -0.00042 D8 3.13496 -0.00002 0.00569 0.00386 0.00941 -3.13881 D9 -0.02207 0.00026 0.01135 0.01355 0.02494 0.00287 D10 2.01480 -0.00022 0.01149 0.00741 0.01889 2.03369 D11 -2.04949 -0.00018 0.00976 0.01190 0.02172 -2.02777 D12 0.02605 -0.00030 -0.01259 -0.01499 -0.02760 -0.00155 D13 -2.00736 -0.00002 -0.01323 -0.01323 -0.02643 -2.03379 D14 2.06100 -0.00045 -0.01226 -0.01762 -0.02991 2.03109 Item Value Threshold Converged? Maximum Force 0.001536 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.030070 0.001800 NO RMS Displacement 0.009062 0.001200 NO Predicted change in Energy=-3.349101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997095 2.405590 -0.013749 2 1 0 -0.043888 2.645483 -0.009818 3 6 0 1.747728 1.304516 0.170286 4 1 0 1.574163 0.273372 0.390234 5 8 0 1.808639 3.517553 -0.282216 6 8 0 3.110353 1.608961 0.039907 7 6 0 3.185237 3.037232 -0.252503 8 1 0 3.620837 3.164255 -1.251885 9 1 0 3.710540 3.532870 0.573743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068274 0.000000 3 C 1.345244 2.245109 0.000000 4 H 2.245566 2.899145 1.068532 0.000000 5 O 1.402548 2.065566 2.259646 3.321428 0.000000 6 O 2.259061 3.320555 1.402296 2.065529 2.332583 7 C 2.289965 3.261841 2.290739 3.263065 1.458291 8 H 2.998762 3.904108 2.998289 3.904182 2.085459 9 H 2.996446 3.901760 2.996827 3.901553 2.085696 6 7 8 9 6 O 0.000000 7 C 1.459818 0.000000 8 H 2.085248 1.097564 0.000000 9 H 2.084857 1.097398 1.864628 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 6 0 1.002861 0.676199 -0.000824 2 1 0 1.733305 1.455726 -0.000859 3 6 0 1.008110 -0.669034 0.000632 4 1 0 1.744397 -1.443397 -0.001264 5 8 0 -0.311713 1.165106 0.000971 6 8 0 -0.302617 -1.167460 0.000416 7 6 0 -1.183861 -0.003641 -0.000763 8 1 0 -1.764396 -0.007270 0.930695 9 1 0 -1.761325 -0.007375 -0.933931 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6817575 8.3728137 4.3920414 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1049800424 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\dioxole_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000263 0.000733 -0.005016 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.880282702144E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 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 6 -0.000415682 -0.000010209 -0.000169032 2 1 -0.000054845 0.000076906 0.000004045 3 6 0.000012347 -0.000270691 0.000308628 4 1 0.000020222 0.000038223 -0.000092141 5 8 0.000203961 0.000538711 -0.000021139 6 8 0.000603188 0.000415332 -0.000164365 7 6 0.000088689 -0.000740068 0.000033008 8 1 -0.000252787 -0.000066017 -0.000034550 9 1 -0.000205094 0.000017813 0.000135545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740068 RMS 0.000270248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485608 RMS 0.000179046 Search for a local minimum. Step number 12 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -3.33D-05 DEPred=-3.35D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 1.7707D+00 2.1429D-01 Trust test= 9.95D-01 RLast= 7.14D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 0 0 1 0 0 1 0 Eigenvalues --- 0.00567 0.01124 0.02473 0.02792 0.05863 Eigenvalues --- 0.07979 0.08408 0.09092 0.09779 0.13865 Eigenvalues --- 0.17401 0.19225 0.22715 0.24704 0.26489 Eigenvalues --- 0.27895 0.28623 0.31032 0.32556 0.40557 Eigenvalues --- 0.67808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-2.26978477D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99946 0.00054 Iteration 1 RMS(Cart)= 0.00105807 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01875 0.00007 0.00000 0.00006 0.00006 2.01880 R2 2.54214 0.00045 0.00000 0.00048 0.00048 2.54263 R3 2.65043 0.00023 0.00000 0.00095 0.00095 2.65138 R4 2.01923 -0.00006 0.00000 -0.00032 -0.00032 2.01892 R5 2.64996 0.00031 0.00000 0.00133 0.00133 2.65129 R6 2.75577 0.00002 0.00000 0.00002 0.00001 2.75579 R7 2.75866 -0.00049 0.00000 -0.00160 -0.00160 2.75706 R8 2.07410 -0.00008 0.00000 0.00049 0.00049 2.07459 R9 2.07378 0.00001 0.00000 0.00008 0.00009 2.07387 A1 2.38479 0.00013 0.00000 0.00037 0.00038 2.38516 A2 1.96764 0.00000 0.00000 -0.00013 -0.00013 1.96751 A3 1.93076 -0.00013 0.00000 -0.00024 -0.00024 1.93052 A4 2.38529 -0.00001 0.00000 -0.00005 -0.00004 2.38525 A5 1.93027 0.00005 0.00000 0.00030 0.00030 1.93057 A6 1.96761 -0.00004 0.00000 -0.00024 -0.00025 1.96736 A7 1.85581 -0.00020 0.00000 -0.00082 -0.00082 1.85499 A8 1.85551 -0.00020 0.00000 -0.00086 -0.00086 1.85465 A9 1.85242 0.00048 0.00000 0.00163 0.00163 1.85404 A10 1.89439 -0.00025 0.00000 -0.00164 -0.00164 1.89275 A11 1.89489 -0.00026 0.00000 -0.00125 -0.00125 1.89364 A12 1.89228 -0.00008 0.00000 -0.00062 -0.00062 1.89166 A13 1.89192 -0.00009 0.00000 0.00001 0.00000 1.89192 A14 2.03009 0.00023 0.00000 0.00192 0.00192 2.03200 D1 -0.00483 0.00007 0.00000 0.00339 0.00339 -0.00144 D2 3.14106 -0.00002 0.00001 -0.00017 -0.00016 3.14090 D3 3.13963 0.00003 -0.00001 0.00144 0.00143 3.14107 D4 0.00235 -0.00006 0.00000 -0.00212 -0.00212 0.00023 D5 3.14048 0.00003 0.00000 0.00076 0.00076 3.14124 D6 -0.00325 0.00006 0.00001 0.00221 0.00222 -0.00103 D7 -0.00042 0.00004 -0.00001 0.00110 0.00109 0.00067 D8 -3.13881 -0.00003 -0.00001 -0.00155 -0.00155 -3.14036 D9 0.00287 -0.00003 -0.00001 -0.00146 -0.00147 0.00140 D10 2.03369 0.00000 -0.00001 -0.00214 -0.00215 2.03153 D11 -2.02777 -0.00005 -0.00001 -0.00170 -0.00171 -2.02948 D12 -0.00155 -0.00001 0.00001 0.00027 0.00028 -0.00127 D13 -2.03379 0.00008 0.00001 0.00164 0.00165 -2.03213 D14 2.03109 -0.00010 0.00002 -0.00034 -0.00033 2.03076 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.003680 0.001800 NO RMS Displacement 0.001058 0.001200 YES Predicted change in Energy=-2.497207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997072 2.405729 -0.014215 2 1 0 -0.043908 2.645776 -0.010677 3 6 0 1.748089 1.304808 0.171031 4 1 0 1.574602 0.273522 0.389559 5 8 0 1.809071 3.518319 -0.281330 6 8 0 3.111423 1.609144 0.040228 7 6 0 3.185208 3.036627 -0.252081 8 1 0 3.618890 3.163204 -1.252640 9 1 0 3.710256 3.532703 0.574125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068305 0.000000 3 C 1.345500 2.245544 0.000000 4 H 2.245636 2.899543 1.068365 0.000000 5 O 1.403050 2.065942 2.260084 3.321712 0.000000 6 O 2.260087 3.321643 1.403000 2.065850 2.333339 7 C 2.289662 3.261631 2.289876 3.261978 1.458299 8 H 2.996897 3.902088 2.996726 3.902075 2.084465 9 H 2.996261 3.901587 2.996014 3.900941 2.084829 6 7 8 9 6 O 0.000000 7 C 1.458971 0.000000 8 H 2.084259 1.097825 0.000000 9 H 2.084161 1.097443 1.865998 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 6 0 1.005171 0.673304 -0.000220 2 1 0 1.737938 1.450689 -0.000027 3 6 0 1.005936 -0.672196 -0.000015 4 1 0 1.739561 -1.448854 -0.000644 5 8 0 -0.308357 1.166447 0.000356 6 8 0 -0.306956 -1.166891 0.000408 7 6 0 -1.183155 -0.000327 -0.000480 8 1 0 -1.761874 -0.001258 0.932422 9 1 0 -1.760833 -0.001713 -0.933576 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6842039 8.3678499 4.3914948 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1015227862 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\dioxole_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000010 -0.000052 0.001577 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.880309653058E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 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 6 0.000044127 0.000007584 -0.000049368 2 1 -0.000014741 0.000038446 0.000005975 3 6 0.000102358 0.000005837 0.000030984 4 1 0.000009741 -0.000005949 -0.000020082 5 8 -0.000117673 0.000005604 0.000064107 6 8 -0.000147229 0.000105068 0.000016117 7 6 0.000330545 -0.000198503 -0.000196456 8 1 -0.000115466 -0.000001591 0.000093282 9 1 -0.000091662 0.000043505 0.000055441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330545 RMS 0.000103959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130814 RMS 0.000048147 Search for a local minimum. Step number 13 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -2.70D-06 DEPred=-2.50D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.64D-03 DXNew= 1.7707D+00 2.2910D-02 Trust test= 1.08D+00 RLast= 7.64D-03 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 0 0 1 0 0 1 0 Eigenvalues --- 0.00560 0.01103 0.02351 0.02778 0.05607 Eigenvalues --- 0.08219 0.08441 0.09060 0.09763 0.12603 Eigenvalues --- 0.17286 0.21447 0.23059 0.24914 0.26684 Eigenvalues --- 0.28396 0.28947 0.31055 0.32456 0.39832 Eigenvalues --- 0.68268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-2.32313568D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08606 -0.07826 -0.00780 Iteration 1 RMS(Cart)= 0.00046228 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01880 0.00002 -0.00001 0.00011 0.00010 2.01890 R2 2.54263 0.00002 0.00003 0.00001 0.00005 2.54268 R3 2.65138 -0.00007 0.00009 -0.00030 -0.00022 2.65116 R4 2.01892 0.00000 -0.00003 -0.00002 -0.00005 2.01886 R5 2.65129 -0.00009 0.00011 -0.00044 -0.00033 2.65095 R6 2.75579 0.00008 0.00001 0.00071 0.00072 2.75650 R7 2.75706 -0.00010 -0.00013 -0.00029 -0.00042 2.75664 R8 2.07459 -0.00013 0.00000 -0.00080 -0.00081 2.07378 R9 2.07387 0.00002 -0.00001 0.00010 0.00009 2.07396 A1 2.38516 0.00004 0.00002 0.00022 0.00023 2.38540 A2 1.96751 -0.00003 -0.00001 -0.00015 -0.00016 1.96735 A3 1.93052 -0.00001 0.00000 -0.00007 -0.00007 1.93044 A4 2.38525 0.00001 -0.00006 0.00010 0.00004 2.38529 A5 1.93057 0.00000 0.00002 0.00008 0.00010 1.93067 A6 1.96736 -0.00001 0.00004 -0.00018 -0.00014 1.96723 A7 1.85499 -0.00001 -0.00008 0.00004 -0.00004 1.85495 A8 1.85465 0.00005 -0.00007 0.00029 0.00022 1.85487 A9 1.85404 -0.00003 0.00014 -0.00034 -0.00020 1.85385 A10 1.89275 -0.00003 -0.00013 -0.00028 -0.00041 1.89234 A11 1.89364 -0.00010 -0.00014 -0.00090 -0.00104 1.89260 A12 1.89166 0.00005 -0.00010 0.00046 0.00036 1.89202 A13 1.89192 0.00004 0.00003 0.00010 0.00014 1.89206 A14 2.03200 0.00007 0.00019 0.00086 0.00105 2.03305 D1 -0.00144 0.00001 0.00033 0.00134 0.00167 0.00022 D2 3.14090 0.00001 -0.00010 0.00049 0.00040 3.14130 D3 3.14107 0.00000 0.00021 0.00046 0.00066 -3.14145 D4 0.00023 0.00000 -0.00022 -0.00039 -0.00061 -0.00038 D5 3.14124 0.00001 0.00000 0.00043 0.00043 -3.14152 D6 -0.00103 0.00002 0.00009 0.00108 0.00117 0.00014 D7 0.00067 -0.00001 0.00025 -0.00048 -0.00022 0.00045 D8 -3.14036 -0.00002 -0.00006 -0.00111 -0.00117 -3.14153 D9 0.00140 -0.00002 0.00007 -0.00133 -0.00126 0.00014 D10 2.03153 0.00000 -0.00004 -0.00110 -0.00114 2.03039 D11 -2.02948 0.00000 0.00002 -0.00083 -0.00081 -2.03029 D12 -0.00127 0.00002 -0.00019 0.00111 0.00092 -0.00035 D13 -2.03213 0.00005 -0.00006 0.00138 0.00132 -2.03081 D14 2.03076 -0.00009 -0.00026 -0.00006 -0.00033 2.03044 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001444 0.001800 YES RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-3.633099D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0683 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3455 -DE/DX = 0.0 ! ! R3 R(1,5) 1.403 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0684 -DE/DX = 0.0 ! ! R5 R(3,6) 1.403 -DE/DX = -0.0001 ! ! R6 R(5,7) 1.4583 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.459 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.0978 -DE/DX = -0.0001 ! ! R9 R(7,9) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,3) 136.6598 -DE/DX = 0.0 ! ! A2 A(2,1,5) 112.7298 -DE/DX = 0.0 ! ! A3 A(3,1,5) 110.6104 -DE/DX = 0.0 ! ! A4 A(1,3,4) 136.6647 -DE/DX = 0.0 ! ! A5 A(1,3,6) 110.6137 -DE/DX = 0.0 ! ! A6 A(4,3,6) 112.7216 -DE/DX = 0.0 ! ! A7 A(1,5,7) 106.2831 -DE/DX = 0.0 ! ! A8 A(3,6,7) 106.2637 -DE/DX = 0.0001 ! ! A9 A(5,7,6) 106.2289 -DE/DX = 0.0 ! ! A10 A(5,7,8) 108.4463 -DE/DX = 0.0 ! ! A11 A(5,7,9) 108.4975 -DE/DX = -0.0001 ! ! A12 A(6,7,8) 108.3843 -DE/DX = 0.0001 ! ! A13 A(6,7,9) 108.3991 -DE/DX = 0.0 ! ! A14 A(8,7,9) 116.4252 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) -0.0827 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 179.9605 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -180.03 -DE/DX = 0.0 ! ! D4 D(5,1,3,6) 0.0132 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -180.02 -DE/DX = 0.0 ! ! D6 D(3,1,5,7) -0.0593 -DE/DX = 0.0 ! ! D7 D(1,3,6,7) 0.0386 -DE/DX = 0.0 ! ! D8 D(4,3,6,7) -179.9293 -DE/DX = 0.0 ! ! D9 D(1,5,7,6) 0.08 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 116.3984 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -116.2806 -DE/DX = 0.0 ! ! D12 D(3,6,7,5) -0.0725 -DE/DX = 0.0 ! ! D13 D(3,6,7,8) -116.4326 -DE/DX = 0.0001 ! ! D14 D(3,6,7,9) 116.3542 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997072 2.405729 -0.014215 2 1 0 -0.043908 2.645776 -0.010677 3 6 0 1.748089 1.304808 0.171031 4 1 0 1.574602 0.273522 0.389559 5 8 0 1.809071 3.518319 -0.281330 6 8 0 3.111423 1.609144 0.040228 7 6 0 3.185208 3.036627 -0.252081 8 1 0 3.618890 3.163204 -1.252640 9 1 0 3.710256 3.532703 0.574125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068305 0.000000 3 C 1.345500 2.245544 0.000000 4 H 2.245636 2.899543 1.068365 0.000000 5 O 1.403050 2.065942 2.260084 3.321712 0.000000 6 O 2.260087 3.321643 1.403000 2.065850 2.333339 7 C 2.289662 3.261631 2.289876 3.261978 1.458299 8 H 2.996897 3.902088 2.996726 3.902075 2.084465 9 H 2.996261 3.901587 2.996014 3.900941 2.084829 6 7 8 9 6 O 0.000000 7 C 1.458971 0.000000 8 H 2.084259 1.097825 0.000000 9 H 2.084161 1.097443 1.865998 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 6 0 1.005171 0.673304 -0.000220 2 1 0 1.737938 1.450689 -0.000027 3 6 0 1.005936 -0.672196 -0.000015 4 1 0 1.739561 -1.448854 -0.000644 5 8 0 -0.308357 1.166447 0.000356 6 8 0 -0.306956 -1.166891 0.000408 7 6 0 -1.183155 -0.000327 -0.000480 8 1 0 -1.761874 -0.001258 0.932422 9 1 0 -1.760833 -0.001713 -0.933576 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6842039 8.3678499 4.3914948 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18420 -1.07429 -0.98205 -0.88866 -0.81682 Alpha occ. eigenvalues -- -0.66274 -0.63570 -0.58503 -0.58050 -0.51001 Alpha occ. eigenvalues -- -0.49667 -0.47082 -0.46537 -0.32464 Alpha virt. eigenvalues -- 0.02394 0.04731 0.06921 0.09752 0.14992 Alpha virt. eigenvalues -- 0.16278 0.17401 0.18066 0.19874 0.20036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.028056 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.810762 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.027932 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.810754 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.393136 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.393319 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 7 C 3.801833 0.000000 0.000000 8 H 0.000000 0.867055 0.000000 9 H 0.000000 0.000000 0.867153 Mulliken charges: 1 1 C -0.028056 2 H 0.189238 3 C -0.027932 4 H 0.189246 5 O -0.393136 6 O -0.393319 7 C 0.198167 8 H 0.132945 9 H 0.132847 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161182 3 C 0.161314 5 O -0.393136 6 O -0.393319 7 C 0.463959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3972 Y= 0.0005 Z= -0.0026 Tot= 0.3972 N-N= 1.171015227862D+02 E-N=-1.997860351108D+02 KE=-1.523803272879D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C3H4O2|FHT14|08-Feb-2018| 0||# opt=calcfc pm6 geom=connectivity integral=grid=ultrafine||dioxole _optPM6||0,1|C,0.9970719872,2.4057294657,-0.014214912|H,-0.0439081292, 2.64577612,-0.010676898|C,1.7480892919,1.304808352,0.1710307715|H,1.57 46018588,0.2735222745,0.3895589326|O,1.8090712898,3.5183188596,-0.2813 295803|O,3.1114233311,1.6091436772,0.0402278164|C,3.1852083826,3.03662 71247,-0.2520808109|H,3.6188895335,3.1632042299,-1.2526403608|H,3.7102 564744,3.5327026864,0.5741245515||Version=EM64W-G09RevD.01|State=1-A|H F=-0.088031|RMSD=2.769e-009|RMSF=1.040e-004|Dipole=-0.1294404,-0.08402 18,0.0245934|PG=C01 [X(C3H4O2)]||@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 16:16:18 2018.