Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13224. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Dioxole_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.55076 2.07547 0. C -2.47668 3.51767 0. H -3.50205 3.81891 0.05262 C -1.98113 2.07547 0. H -2.5094 1.14497 -0.00149 O -1.22532 4.38503 0. C -0.04877 3.41486 0. H 0.69114 2.9267 0.59927 H 0.418 4.16845 -0.59927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4304 estimate D2E/DX2 ! ! R2 R(1,7) 1.4304 estimate D2E/DX2 ! ! R3 R(2,3) 1.07 estimate D2E/DX2 ! ! R4 R(2,4) 1.525 estimate D2E/DX2 ! ! R5 R(2,6) 1.5226 estimate D2E/DX2 ! ! R6 R(4,5) 1.07 estimate D2E/DX2 ! ! R7 R(6,7) 1.525 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! A1 A(4,1,7) 110.5455 estimate D2E/DX2 ! ! A2 A(3,2,4) 125.2857 estimate D2E/DX2 ! ! A3 A(3,2,6) 128.8448 estimate D2E/DX2 ! ! A4 A(4,2,6) 105.7644 estimate D2E/DX2 ! ! A5 A(1,4,2) 108.9629 estimate D2E/DX2 ! ! A6 A(1,4,5) 119.5846 estimate D2E/DX2 ! ! A7 A(2,4,5) 131.4524 estimate D2E/DX2 ! ! A8 A(2,6,7) 105.7643 estimate D2E/DX2 ! ! A9 A(1,7,6) 108.9629 estimate D2E/DX2 ! ! A10 A(1,7,8) 79.3668 estimate D2E/DX2 ! ! A11 A(1,7,9) 144.3496 estimate D2E/DX2 ! ! A12 A(6,7,8) 145.4635 estimate D2E/DX2 ! ! A13 A(6,7,9) 83.5985 estimate D2E/DX2 ! ! A14 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! D1 D(7,1,4,2) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,4,5) 179.9085 estimate D2E/DX2 ! ! D3 D(4,1,7,6) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,7,8) 145.2599 estimate D2E/DX2 ! ! D5 D(4,1,7,9) -106.0678 estimate D2E/DX2 ! ! D6 D(3,2,4,1) -176.5457 estimate D2E/DX2 ! ! D7 D(3,2,4,5) 3.5605 estimate D2E/DX2 ! ! D8 D(6,2,4,1) 0.0 estimate D2E/DX2 ! ! D9 D(6,2,4,5) -179.8938 estimate D2E/DX2 ! ! D10 D(3,2,6,7) 176.3795 estimate D2E/DX2 ! ! D11 D(4,2,6,7) 0.0 estimate D2E/DX2 ! ! D12 D(2,6,7,1) 0.0 estimate D2E/DX2 ! ! D13 D(2,6,7,8) -98.9234 estimate D2E/DX2 ! ! D14 D(2,6,7,9) 145.6961 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 8 0 -0.550761 2.075472 0.000000 2 6 0 -2.476676 3.517671 -0.000001 3 1 0 -3.502047 3.818909 0.052624 4 6 0 -1.981132 2.075472 0.000000 5 1 0 -2.509400 1.144971 -0.001486 6 8 0 -1.225325 4.385029 -0.000001 7 6 0 -0.048770 3.414862 0.000000 8 1 0 0.691142 2.926701 0.599274 9 1 0 0.418000 4.168451 -0.599274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.406052 0.000000 3 H 3.428182 1.070000 0.000000 4 C 1.430371 1.524960 2.314201 0.000000 5 H 2.168432 2.372926 2.852757 1.070000 0.000000 6 O 2.406053 1.522560 2.346641 2.430082 3.485229 7 C 1.430371 2.430082 3.477233 2.351167 3.347701 8 H 1.620507 3.277720 4.321770 2.867886 3.712000 9 H 2.382895 3.026845 3.989225 3.239680 4.250700 6 7 8 9 6 O 0.000000 7 C 1.524961 0.000000 8 H 2.481672 1.070000 0.000000 9 H 1.762541 1.070000 1.747303 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 8 0 -0.485061 1.119768 -0.023326 2 6 0 1.175620 -0.620971 0.009099 3 1 0 2.137099 -1.086612 0.069414 4 6 0 0.925584 0.883045 -0.021196 5 1 0 1.600555 1.713059 -0.040964 6 8 0 -0.202015 -1.269089 0.025011 7 6 0 -1.201788 -0.117789 0.003376 8 1 0 -1.849557 0.498250 0.591417 9 1 0 -1.787987 -0.795838 -0.581022 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0356264 7.6548598 3.9645196 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 114.8050231784 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=888130. 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) = 0.390324961320E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 1.0026 ********************************************************************** 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 -- -1.14060 -1.04220 -0.95486 -0.86490 -0.79718 Alpha occ. eigenvalues -- -0.65358 -0.63340 -0.56866 -0.56047 -0.49635 Alpha occ. eigenvalues -- -0.49304 -0.44882 -0.40945 -0.30998 Alpha virt. eigenvalues -- 0.00474 0.01694 0.06223 0.09582 0.12127 Alpha virt. eigenvalues -- 0.13462 0.18491 0.18962 0.19877 0.20378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.367437 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.027261 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.822075 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.032035 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.821177 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.396726 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 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 7 C 3.804257 0.000000 0.000000 8 H 0.000000 0.863547 0.000000 9 H 0.000000 0.000000 0.865484 Mulliken charges: 1 1 O -0.367437 2 C -0.027261 3 H 0.177925 4 C -0.032035 5 H 0.178823 6 O -0.396726 7 C 0.195743 8 H 0.136453 9 H 0.134516 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.367437 2 C 0.150664 4 C 0.146787 6 O -0.396726 7 C 0.466713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3977 Y= 0.6229 Z= 0.0335 Tot= 0.7398 N-N= 1.148050231784D+02 E-N=-1.958530101206D+02 KE=-1.493199421171D+01 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 8 -0.080058461 -0.016250865 -0.033277212 2 6 0.107233504 -0.110250986 0.008667409 3 1 0.018215020 0.011831852 0.000206714 4 6 -0.011813808 0.138925608 -0.010508865 5 1 0.008694442 0.006819979 -0.001253594 6 8 -0.063829178 -0.077279669 0.026028077 7 6 -0.032663409 0.024934359 -0.001047765 8 1 0.032444708 0.035715976 0.052727044 9 1 0.021777182 -0.014446254 -0.041541808 ------------------------------------------------------------------- Cartesian Forces: Max 0.138925608 RMS 0.051491336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.143198307 RMS 0.036685722 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 -- first step. ITU= 0 Eigenvalues --- 0.00351 0.00387 0.00673 0.01047 0.05187 Eigenvalues --- 0.06868 0.10040 0.10614 0.15959 0.16000 Eigenvalues --- 0.21303 0.22612 0.28480 0.29594 0.29939 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39452 Eigenvalues --- 0.40021 RFO step: Lambda=-1.35301960D-01 EMin= 3.50729868D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.06638882 RMS(Int)= 0.00348246 Iteration 2 RMS(Cart)= 0.00291034 RMS(Int)= 0.00123653 Iteration 3 RMS(Cart)= 0.00000699 RMS(Int)= 0.00123651 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 -0.04501 0.00000 -0.04344 -0.04370 2.65931 R2 2.70301 0.01734 0.00000 0.01880 0.01874 2.72175 R3 2.02201 -0.01411 0.00000 -0.01442 -0.01442 2.00759 R4 2.88176 -0.14320 0.00000 -0.17439 -0.17448 2.70727 R5 2.87722 -0.08431 0.00000 -0.10143 -0.10126 2.77596 R6 2.02201 -0.01022 0.00000 -0.01044 -0.01044 2.01157 R7 2.88176 -0.03638 0.00000 -0.04072 -0.04050 2.84126 R8 2.02201 0.03567 0.00000 0.03643 0.03643 2.05844 R9 2.02201 0.02259 0.00000 0.02307 0.02307 2.04508 A1 1.92938 -0.00655 0.00000 -0.00598 -0.00626 1.92312 A2 2.18665 0.00497 0.00000 0.01570 0.01548 2.20213 A3 2.24877 -0.02847 0.00000 -0.04301 -0.04328 2.20549 A4 1.84594 0.02416 0.00000 0.02919 0.02919 1.87513 A5 1.90176 0.01240 0.00000 0.01274 0.01242 1.91418 A6 2.08715 -0.01043 0.00000 -0.01379 -0.01377 2.07338 A7 2.29428 -0.00195 0.00000 0.00110 0.00111 2.29539 A8 1.84594 0.01200 0.00000 0.01783 0.01856 1.86450 A9 1.90176 -0.04200 0.00000 -0.05378 -0.05488 1.84688 A10 1.38521 0.05968 0.00000 0.11020 0.11308 1.49829 A11 2.51938 -0.04083 0.00000 -0.09373 -0.09251 2.42687 A12 2.53882 -0.04705 0.00000 -0.10176 -0.10112 2.43770 A13 1.45907 0.04595 0.00000 0.07059 0.06941 1.52848 A14 1.91063 -0.01469 0.00000 -0.01514 -0.01056 1.90007 D1 0.00000 -0.00937 0.00000 -0.02785 -0.02799 -0.02799 D2 3.14000 -0.00172 0.00000 -0.00562 -0.00593 3.13406 D3 0.00000 0.00083 0.00000 0.00255 0.00287 0.00287 D4 2.53526 -0.03668 0.00000 -0.07868 -0.07672 2.45855 D5 -1.85123 0.01070 0.00000 0.02461 0.02090 -1.83033 D6 -3.08130 0.00422 0.00000 0.01215 0.01161 -3.06970 D7 0.06214 -0.00465 0.00000 -0.01363 -0.01419 0.04795 D8 0.00000 0.01396 0.00000 0.04139 0.04170 0.04170 D9 -3.13974 0.00509 0.00000 0.01561 0.01590 -3.12384 D10 3.07840 -0.00109 0.00000 -0.00485 -0.00594 3.07246 D11 0.00000 -0.01297 0.00000 -0.03839 -0.03886 -0.03886 D12 0.00000 0.00792 0.00000 0.02339 0.02229 0.02229 D13 -1.72654 -0.01168 0.00000 -0.04049 -0.04111 -1.76765 D14 2.54288 -0.02933 0.00000 -0.06470 -0.06512 2.47776 Item Value Threshold Converged? Maximum Force 0.143198 0.000450 NO RMS Force 0.036686 0.000300 NO Maximum Displacement 0.179836 0.001800 NO RMS Displacement 0.066756 0.001200 NO Predicted change in Energy=-5.916964D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.586028 2.075521 -0.016923 2 6 0 -2.440669 3.471560 0.024067 3 1 0 -3.449639 3.797356 0.090919 4 6 0 -1.992780 2.111673 -0.026160 5 1 0 -2.529190 1.192477 -0.047373 6 8 0 -1.247825 4.328746 0.008442 7 6 0 -0.054565 3.414035 0.002025 8 1 0 0.694810 3.021866 0.688445 9 1 0 0.420917 4.114303 -0.672305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.321702 0.000000 3 H 3.343144 1.062372 0.000000 4 C 1.407247 1.432627 2.231070 0.000000 5 H 2.134614 2.281921 2.766179 1.064475 0.000000 6 O 2.348540 1.468975 2.266532 2.339138 3.388392 7 C 1.440288 2.386899 3.417802 2.335299 3.325888 8 H 1.741740 3.236488 4.258507 2.926133 3.779189 9 H 2.366452 3.014420 3.957799 3.202182 4.198898 6 7 8 9 6 O 0.000000 7 C 1.503531 0.000000 8 H 2.438066 1.089280 0.000000 9 H 1.814966 1.082211 1.766374 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 8 0 -0.378776 1.134381 -0.020458 2 6 0 1.092536 -0.661038 0.024376 3 1 0 1.995791 -1.216267 0.091334 4 6 0 0.979360 0.766020 -0.031461 5 1 0 1.718166 1.531911 -0.057618 6 8 0 -0.269426 -1.211354 0.014313 7 6 0 -1.212096 -0.040073 0.005347 8 1 0 -1.845601 0.521258 0.690992 9 1 0 -1.841537 -0.610567 -0.665117 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2297141 8.1324164 4.1551450 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 115.8893016848 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Dioxole_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999328 -0.002283 0.000722 0.036588 Ang= -4.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. 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) = -0.198150518284E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9987 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 8 -0.035610036 -0.013652225 -0.027543678 2 6 0.069278401 -0.071160779 0.003031162 3 1 0.009937923 0.014509275 0.000133652 4 6 -0.010167717 0.089392853 -0.003870762 5 1 0.006781890 -0.000405014 -0.001153563 6 8 -0.040673460 -0.044596602 0.024709976 7 6 -0.023027836 0.013380140 0.001541967 8 1 0.008763335 0.031375039 0.034848092 9 1 0.014717500 -0.018842685 -0.031696845 ------------------------------------------------------------------- Cartesian Forces: Max 0.089392853 RMS 0.032981064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082941081 RMS 0.023707552 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= -5.88D-02 DEPred=-5.92D-02 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 5.0454D-01 9.8329D-01 Trust test= 9.95D-01 RLast= 3.28D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00352 0.00384 0.00671 0.01049 0.06134 Eigenvalues --- 0.07919 0.08718 0.10603 0.15578 0.16001 Eigenvalues --- 0.22503 0.22792 0.28774 0.29280 0.33035 Eigenvalues --- 0.37164 0.37230 0.37230 0.38511 0.39459 Eigenvalues --- 0.42619 RFO step: Lambda=-1.98121138D-02 EMin= 3.51812248D-03 Quartic linear search produced a step of 1.35808. Iteration 1 RMS(Cart)= 0.12503513 RMS(Int)= 0.02569136 Iteration 2 RMS(Cart)= 0.03131004 RMS(Int)= 0.00687520 Iteration 3 RMS(Cart)= 0.00101241 RMS(Int)= 0.00681504 Iteration 4 RMS(Cart)= 0.00000537 RMS(Int)= 0.00681504 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00681504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65931 -0.02285 -0.05934 0.02114 -0.03804 2.62128 R2 2.72175 0.00832 0.02545 -0.01280 0.01063 2.73238 R3 2.00759 -0.00498 -0.01958 0.01939 -0.00019 2.00740 R4 2.70727 -0.08294 -0.23696 0.02665 -0.20829 2.49898 R5 2.77596 -0.05592 -0.13752 -0.03970 -0.17587 2.60009 R6 2.01157 -0.00304 -0.01418 0.01737 0.00319 2.01476 R7 2.84126 -0.02304 -0.05500 -0.01748 -0.07373 2.76753 R8 2.05844 0.01669 0.04948 -0.02473 0.02475 2.08319 R9 2.04508 0.01402 0.03134 0.00476 0.03609 2.08118 A1 1.92312 -0.00989 -0.00851 -0.06138 -0.07416 1.84896 A2 2.20213 0.00916 0.02103 0.07379 0.09301 2.29514 A3 2.20549 -0.02476 -0.05878 -0.08863 -0.14905 2.05644 A4 1.87513 0.01587 0.03965 0.01518 0.05626 1.93139 A5 1.91418 0.00778 0.01687 0.01183 0.02979 1.94397 A6 2.07338 -0.01006 -0.01870 -0.04971 -0.06915 2.00423 A7 2.29539 0.00213 0.00151 0.03818 0.03894 2.33433 A8 1.86450 0.00619 0.02521 -0.03276 -0.00913 1.85537 A9 1.84688 -0.02048 -0.07453 0.06767 -0.00578 1.84110 A10 1.49829 0.03881 0.15357 -0.00084 0.16708 1.66537 A11 2.42687 -0.03589 -0.12563 -0.16704 -0.28734 2.13953 A12 2.43770 -0.03881 -0.13733 -0.15900 -0.29025 2.14745 A13 1.52848 0.03135 0.09426 0.10801 0.21817 1.74665 A14 1.90007 -0.00230 -0.01435 0.04160 0.05367 1.95374 D1 -0.02799 -0.00873 -0.03801 -0.00574 -0.04103 -0.06901 D2 3.13406 -0.00217 -0.00806 -0.01967 -0.02814 3.10592 D3 0.00287 0.00204 0.00389 0.01663 0.01984 0.02270 D4 2.45855 -0.03011 -0.10419 -0.13732 -0.22830 2.23025 D5 -1.83033 -0.00176 0.02839 -0.14575 -0.12118 -1.95151 D6 -3.06970 0.00342 0.01576 -0.01624 -0.00421 -3.07391 D7 0.04795 -0.00443 -0.01927 -0.00139 -0.02216 0.02579 D8 0.04170 0.01219 0.05663 -0.00661 0.04897 0.09066 D9 -3.12384 0.00433 0.02159 0.00823 0.03102 -3.09283 D10 3.07246 -0.00109 -0.00807 0.03117 0.01688 3.08934 D11 -0.03886 -0.01064 -0.05277 0.01791 -0.03285 -0.07171 D12 0.02229 0.00480 0.03027 -0.02072 0.00531 0.02759 D13 -1.76765 -0.01143 -0.05583 -0.01741 -0.07721 -1.84486 D14 2.47776 -0.02715 -0.08844 -0.13888 -0.21464 2.26312 Item Value Threshold Converged? Maximum Force 0.082941 0.000450 NO RMS Force 0.023708 0.000300 NO Maximum Displacement 0.411367 0.001800 NO RMS Displacement 0.150052 0.001200 NO Predicted change in Energy=-5.907230D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.595090 2.061632 -0.076578 2 6 0 -2.373278 3.411972 0.081479 3 1 0 -3.341151 3.837725 0.183362 4 6 0 -1.978771 2.159134 -0.071862 5 1 0 -2.493472 1.229371 -0.157463 6 8 0 -1.293757 4.265042 0.075627 7 6 0 -0.101206 3.418542 -0.002196 8 1 0 0.565917 3.239552 0.856960 9 1 0 0.425840 3.904568 -0.838191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.238382 0.000000 3 H 3.280690 1.062273 0.000000 4 C 1.387120 1.322404 2.176898 0.000000 5 H 2.074380 2.198929 2.763735 1.066163 0.000000 6 O 2.316532 1.375910 2.094285 2.219425 3.272453 7 C 1.445911 2.273622 3.272215 2.261904 3.246461 8 H 1.899191 3.044662 4.009579 2.916411 3.798650 9 H 2.240260 2.987224 3.903622 3.068543 4.017767 6 7 8 9 6 O 0.000000 7 C 1.464513 0.000000 8 H 2.262852 1.102379 0.000000 9 H 1.980410 1.101311 1.826308 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 8 0 -0.416652 1.120593 -0.001785 2 6 0 1.053666 -0.566831 0.031625 3 1 0 1.916599 -1.184056 0.084586 4 6 0 0.918780 0.746969 -0.035366 5 1 0 1.609757 1.557906 -0.075799 6 8 0 -0.175924 -1.183397 -0.001308 7 6 0 -1.173645 -0.111321 0.000779 8 1 0 -1.781795 0.142039 0.884635 9 1 0 -1.796758 -0.426361 -0.850905 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8311639 8.5430761 4.4617610 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 117.6115112048 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Dioxole_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999683 -0.012713 -0.000880 -0.021732 Ang= -2.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. 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) = -0.734837823551E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9952 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 8 0.004317268 -0.010360142 -0.019460172 2 6 -0.022975673 0.016599371 0.003062247 3 1 -0.001628304 0.009159383 0.000552406 4 6 -0.004111562 -0.038175813 -0.003722913 5 1 0.001830047 -0.004685002 -0.000644365 6 8 0.015370144 0.015621442 0.014373872 7 6 0.011133525 0.005326159 0.002573745 8 1 -0.003832092 0.021511804 0.010510212 9 1 -0.000103353 -0.014997202 -0.007245033 ------------------------------------------------------------------- Cartesian Forces: Max 0.038175813 RMS 0.013094161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039870256 RMS 0.011180927 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 DE= -5.37D-02 DEPred=-5.91D-02 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 7.09D-01 DXNew= 8.4853D-01 2.1261D+00 Trust test= 9.09D-01 RLast= 7.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00359 0.00394 0.00652 0.01033 0.07079 Eigenvalues --- 0.07434 0.09554 0.11237 0.15711 0.15999 Eigenvalues --- 0.22484 0.23972 0.28834 0.29870 0.36693 Eigenvalues --- 0.37117 0.37230 0.37317 0.38700 0.40211 Eigenvalues --- 0.59319 RFO step: Lambda=-2.31363030D-02 EMin= 3.58616565D-03 Quartic linear search produced a step of 0.14535. Iteration 1 RMS(Cart)= 0.10460825 RMS(Int)= 0.00999133 Iteration 2 RMS(Cart)= 0.00973387 RMS(Int)= 0.00323622 Iteration 3 RMS(Cart)= 0.00008940 RMS(Int)= 0.00323517 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00323517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62128 0.01148 -0.00553 0.02328 0.01802 2.63930 R2 2.73238 0.01768 0.00154 0.04545 0.04661 2.77899 R3 2.00740 0.00521 -0.00003 0.01175 0.01172 2.01913 R4 2.49898 0.03987 -0.03027 0.10907 0.07925 2.57823 R5 2.60009 0.01931 -0.02556 0.04846 0.02307 2.62317 R6 2.01476 0.00325 0.00046 0.00709 0.00755 2.02231 R7 2.76753 0.00219 -0.01072 -0.00394 -0.01512 2.75241 R8 2.08319 0.00238 0.00360 0.01299 0.01659 2.09978 R9 2.08118 -0.00117 0.00525 0.00089 0.00613 2.08731 A1 1.84896 0.00507 -0.01078 0.01660 0.00500 1.85395 A2 2.29514 0.00912 0.01352 0.04904 0.06215 2.35730 A3 2.05644 -0.00632 -0.02166 -0.04610 -0.06806 1.98838 A4 1.93139 -0.00287 0.00818 -0.00334 0.00510 1.93649 A5 1.94397 -0.00905 0.00433 -0.03109 -0.02625 1.91772 A6 2.00423 0.00059 -0.01005 -0.00762 -0.01791 1.98632 A7 2.33433 0.00840 0.00566 0.03838 0.04376 2.37809 A8 1.85537 0.00255 -0.00133 0.00365 0.00115 1.85652 A9 1.84110 0.00393 -0.00084 0.01226 0.01224 1.85334 A10 1.66537 0.01880 0.02428 0.18049 0.21461 1.87998 A11 2.13953 -0.01849 -0.04176 -0.15440 -0.19238 1.94715 A12 2.14745 -0.02124 -0.04219 -0.16445 -0.20632 1.94113 A13 1.74665 0.00870 0.03171 0.06615 0.10215 1.84880 A14 1.95374 0.00308 0.00780 0.01750 0.03564 1.98939 D1 -0.06901 -0.00175 -0.00596 -0.00787 -0.01269 -0.08170 D2 3.10592 -0.00045 -0.00409 -0.00044 -0.00505 3.10087 D3 0.02270 -0.00036 0.00288 -0.00538 -0.00227 0.02043 D4 2.23025 -0.01437 -0.03318 -0.10528 -0.12881 2.10144 D5 -1.95151 -0.00441 -0.01761 -0.01392 -0.03450 -1.98601 D6 -3.07391 0.00006 -0.00061 -0.00243 -0.00439 -3.07829 D7 0.02579 -0.00190 -0.00322 -0.01346 -0.01673 0.00907 D8 0.09066 0.00357 0.00712 0.02020 0.02567 0.11633 D9 -3.09283 0.00161 0.00451 0.00917 0.01333 -3.07950 D10 3.08934 -0.00143 0.00245 -0.00659 -0.00595 3.08338 D11 -0.07171 -0.00418 -0.00478 -0.02443 -0.02746 -0.09918 D12 0.02759 0.00306 0.00077 0.01870 0.01814 0.04573 D13 -1.84486 -0.01376 -0.01122 -0.14265 -0.14988 -1.99474 D14 2.26312 -0.01179 -0.03120 -0.11757 -0.14498 2.11814 Item Value Threshold Converged? Maximum Force 0.039870 0.000450 NO RMS Force 0.011181 0.000300 NO Maximum Displacement 0.408328 0.001800 NO RMS Displacement 0.106350 0.001200 NO Predicted change in Energy=-1.537107D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.597985 2.034294 -0.126058 2 6 0 -2.374078 3.410286 0.118866 3 1 0 -3.309177 3.908986 0.254997 4 6 0 -1.991861 2.121745 -0.115638 5 1 0 -2.484720 1.181259 -0.249122 6 8 0 -1.276546 4.260140 0.125990 7 6 0 -0.098917 3.410796 0.010946 8 1 0 0.520803 3.455630 0.932145 9 1 0 0.427513 3.744401 -0.900989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260055 0.000000 3 H 3.318167 1.068476 0.000000 4 C 1.396655 1.364339 2.250983 0.000000 5 H 2.074267 2.261906 2.893849 1.070160 0.000000 6 O 2.340590 1.388120 2.066770 2.267772 3.328649 7 C 1.470577 2.277719 3.257840 2.293668 3.275749 8 H 2.095633 3.007294 3.915713 3.031597 3.949851 9 H 2.139307 3.000109 3.914874 3.017144 3.933921 6 7 8 9 6 O 0.000000 7 C 1.456513 0.000000 8 H 2.127812 1.111158 0.000000 9 H 2.055357 1.104557 1.858083 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 8 0 -0.202960 1.193454 0.017514 2 6 0 0.934503 -0.759436 0.033321 3 1 0 1.616805 -1.580579 0.076110 4 6 0 1.059353 0.597692 -0.030224 5 1 0 1.866957 1.298957 -0.065520 6 8 0 -0.399584 -1.138473 -0.025162 7 6 0 -1.177713 0.092426 0.003701 8 1 0 -1.782212 0.164352 0.933260 9 1 0 -1.778060 0.093336 -0.923461 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7126475 8.2870897 4.3787600 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 116.9734419954 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Dioxole_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995819 -0.014111 0.002092 0.090230 Ang= -10.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. 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) = -0.862892661724E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 8 0.006309527 0.007542201 -0.004160566 2 6 -0.003976522 -0.022893283 -0.008016872 3 1 0.000657177 0.000686321 -0.000487665 4 6 -0.006475587 0.018811674 0.008217099 5 1 0.001329678 0.001639754 0.000618420 6 8 0.005560859 0.002198727 0.006608075 7 6 0.005722909 -0.001900345 0.000250473 8 1 -0.007200438 -0.000214631 -0.003966255 9 1 -0.001927605 -0.005870417 0.000937290 ------------------------------------------------------------------- Cartesian Forces: Max 0.022893283 RMS 0.007226579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019066245 RMS 0.004339403 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 DE= -1.28D-02 DEPred=-1.54D-02 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 4.72D-01 DXNew= 1.4270D+00 1.4158D+00 Trust test= 8.33D-01 RLast= 4.72D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00359 0.00403 0.00639 0.01037 0.07366 Eigenvalues --- 0.07778 0.10080 0.11792 0.15758 0.15994 Eigenvalues --- 0.22566 0.24271 0.28970 0.30172 0.36847 Eigenvalues --- 0.37210 0.37231 0.37640 0.38713 0.42587 Eigenvalues --- 0.63186 RFO step: Lambda=-4.91052473D-03 EMin= 3.58933474D-03 Quartic linear search produced a step of 0.01650. Iteration 1 RMS(Cart)= 0.05315200 RMS(Int)= 0.01047766 Iteration 2 RMS(Cart)= 0.00945474 RMS(Int)= 0.00305771 Iteration 3 RMS(Cart)= 0.00008819 RMS(Int)= 0.00305629 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00305629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63930 0.00304 0.00030 0.00893 0.00947 2.64876 R2 2.77899 -0.00991 0.00077 -0.01555 -0.01313 2.76586 R3 2.01913 -0.00032 0.00019 0.00142 0.00161 2.02074 R4 2.57823 -0.01907 0.00131 -0.05101 -0.05101 2.52722 R5 2.62317 0.00662 0.00038 0.02320 0.02216 2.64533 R6 2.02231 -0.00213 0.00012 -0.00411 -0.00399 2.01832 R7 2.75241 -0.00056 -0.00025 -0.00743 -0.00699 2.74542 R8 2.09978 -0.00731 0.00027 -0.01509 -0.01481 2.08497 R9 2.08731 -0.00347 0.00010 -0.00674 -0.00664 2.08067 A1 1.85395 0.00014 0.00008 0.00174 -0.00281 1.85114 A2 2.35730 0.00161 0.00103 0.02093 0.02207 2.37937 A3 1.98838 -0.00016 -0.00112 -0.02056 -0.02116 1.96722 A4 1.93649 -0.00139 0.00008 0.00604 -0.00438 1.93211 A5 1.91772 0.00360 -0.00043 0.01914 0.00932 1.92704 A6 1.98632 -0.00216 -0.00030 -0.01602 -0.01685 1.96948 A7 2.37809 -0.00140 0.00072 0.00365 0.00348 2.38157 A8 1.85652 -0.00087 0.00002 0.00493 -0.00340 1.85312 A9 1.85334 -0.00125 0.00020 -0.00077 -0.00360 1.84974 A10 1.87998 -0.00026 0.00354 0.03256 0.03757 1.91755 A11 1.94715 -0.00363 -0.00317 -0.06828 -0.07095 1.87620 A12 1.94113 -0.00187 -0.00340 -0.06448 -0.06746 1.87367 A13 1.84880 0.00381 0.00168 0.06084 0.06432 1.91311 A14 1.98939 0.00286 0.00059 0.03511 0.03661 2.02600 D1 -0.08170 0.00087 -0.00021 0.16740 0.16822 0.08652 D2 3.10087 0.00004 -0.00008 0.03458 0.03718 3.13805 D3 0.02043 -0.00021 -0.00004 -0.02018 -0.01868 0.00175 D4 2.10144 -0.00318 -0.00212 -0.07923 -0.08064 2.02079 D5 -1.98601 -0.00219 -0.00057 -0.05757 -0.05699 -2.04300 D6 -3.07829 -0.00065 -0.00007 -0.09747 -0.09621 3.10868 D7 0.00907 0.00047 -0.00028 0.07779 0.07862 0.08768 D8 0.11633 -0.00203 0.00042 -0.26388 -0.26239 -0.14606 D9 -3.07950 -0.00091 0.00022 -0.08862 -0.08756 3.11613 D10 3.08338 0.00078 -0.00010 0.11236 0.11548 -3.08432 D11 -0.09918 0.00191 -0.00045 0.24211 0.24107 0.14189 D12 0.04573 -0.00131 0.00030 -0.13101 -0.12918 -0.08344 D13 -1.99474 0.00071 -0.00247 -0.13572 -0.13735 -2.13208 D14 2.11814 -0.00422 -0.00239 -0.18014 -0.18175 1.93639 Item Value Threshold Converged? Maximum Force 0.019066 0.000450 NO RMS Force 0.004339 0.000300 NO Maximum Displacement 0.241343 0.001800 NO RMS Displacement 0.058885 0.001200 NO Predicted change in Energy=-3.191563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.595826 2.053628 -0.192480 2 6 0 -2.376531 3.401726 0.076542 3 1 0 -3.305946 3.921165 0.175699 4 6 0 -1.990130 2.129950 -0.071012 5 1 0 -2.470451 1.185703 -0.206741 6 8 0 -1.268208 4.238273 0.253704 7 6 0 -0.096366 3.413997 0.012832 8 1 0 0.525337 3.451711 0.923532 9 1 0 0.393153 3.731385 -0.920940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.249589 0.000000 3 H 3.311797 1.069328 0.000000 4 C 1.401665 1.337346 2.236222 0.000000 5 H 2.065845 2.236030 2.885666 1.068050 0.000000 6 O 2.328916 1.399848 2.063739 2.252030 3.312941 7 C 1.463631 2.281087 3.253482 2.289574 3.263400 8 H 2.111190 3.023363 3.931713 3.010605 3.922633 9 H 2.079327 2.962227 3.862896 2.994497 3.897538 6 7 8 9 6 O 0.000000 7 C 1.452812 0.000000 8 H 2.069820 1.103318 0.000000 9 H 2.096865 1.101043 1.870232 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 8 0 -0.260495 1.176720 -0.012005 2 6 0 0.974673 -0.703179 -0.043462 3 1 0 1.680445 -1.506073 -0.070086 4 6 0 1.029457 0.630597 0.037365 5 1 0 1.795138 1.375217 0.039833 6 8 0 -0.349421 -1.149945 0.038691 7 6 0 -1.181914 0.039531 -0.013902 8 1 0 -1.795495 0.052569 0.902973 9 1 0 -1.734051 0.062403 -0.966223 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6994184 8.4098333 4.4132549 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 117.1928383074 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Dioxole_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 -0.002254 0.001469 -0.022610 Ang= -2.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. 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) = -0.869030772261E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-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 8 0.003650347 0.000560663 0.004931134 2 6 -0.007646580 0.008476039 0.009917432 3 1 -0.000039108 0.000452697 -0.000170175 4 6 0.002059696 -0.009292921 -0.010284597 5 1 0.000145223 -0.000942509 0.000752784 6 8 0.000271641 0.004722037 -0.004933151 7 6 0.004250770 -0.001913356 0.000867634 8 1 -0.001651971 -0.001981332 -0.002469790 9 1 -0.001040017 -0.000081317 0.001388728 ------------------------------------------------------------------- Cartesian Forces: Max 0.010284597 RMS 0.004512005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011795771 RMS 0.002593206 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= -6.14D-04 DEPred=-3.19D-03 R= 1.92D-01 Trust test= 1.92D-01 RLast= 5.42D-01 DXMaxT set to 1.42D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00408 0.00630 0.00717 0.01971 0.06392 Eigenvalues --- 0.07721 0.10109 0.11587 0.15647 0.15932 Eigenvalues --- 0.21992 0.24142 0.27299 0.29422 0.36485 Eigenvalues --- 0.36974 0.37231 0.37300 0.38832 0.39927 Eigenvalues --- 0.65544 RFO step: Lambda=-1.02980802D-03 EMin= 4.07733544D-03 Quartic linear search produced a step of -0.42385. Iteration 1 RMS(Cart)= 0.04440022 RMS(Int)= 0.00257431 Iteration 2 RMS(Cart)= 0.00251235 RMS(Int)= 0.00095254 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00095254 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64876 0.00194 -0.00401 0.01028 0.00661 2.65537 R2 2.76586 -0.00130 0.00556 -0.01942 -0.01403 2.75183 R3 2.02074 0.00024 -0.00068 0.00059 -0.00010 2.02064 R4 2.52722 0.01180 0.02162 -0.02038 0.00165 2.52887 R5 2.64533 0.00293 -0.00939 0.02944 0.01996 2.66529 R6 2.01832 0.00067 0.00169 -0.00317 -0.00148 2.01685 R7 2.74542 0.00406 0.00296 0.00667 0.00919 2.75461 R8 2.08497 -0.00304 0.00628 -0.02042 -0.01414 2.07083 R9 2.08067 -0.00166 0.00282 -0.01044 -0.00763 2.07304 A1 1.85114 0.00098 0.00119 0.00301 0.00439 1.85554 A2 2.37937 0.00175 -0.00936 0.01595 0.00484 2.38421 A3 1.96722 0.00090 0.00897 -0.00155 0.00574 1.97296 A4 1.93211 -0.00244 0.00186 -0.00740 -0.00679 1.92532 A5 1.92704 -0.00042 -0.00395 0.01318 0.00789 1.93493 A6 1.96948 -0.00022 0.00714 -0.00761 -0.00276 1.96671 A7 2.38157 0.00090 -0.00147 0.00287 -0.00101 2.38057 A8 1.85312 0.00029 0.00144 0.00219 0.00284 1.85596 A9 1.84974 0.00212 0.00153 0.00158 0.00237 1.85212 A10 1.91755 -0.00174 -0.01592 -0.00343 -0.01924 1.89831 A11 1.87620 -0.00057 0.03007 -0.03532 -0.00525 1.87095 A12 1.87367 0.00044 0.02859 -0.02211 0.00691 1.88058 A13 1.91311 -0.00051 -0.02726 0.03145 0.00374 1.91685 A14 2.02600 0.00044 -0.01552 0.02663 0.01067 2.03667 D1 0.08652 -0.00267 -0.07130 -0.04132 -0.11393 -0.02741 D2 3.13805 -0.00027 -0.01576 0.03323 0.01564 -3.12949 D3 0.00175 0.00074 0.00792 -0.00558 0.00129 0.00304 D4 2.02079 0.00154 0.03418 -0.03232 0.00121 2.02200 D5 -2.04300 0.00054 0.02415 -0.02561 -0.00167 -2.04467 D6 3.10868 0.00105 0.04078 -0.01010 0.03020 3.13887 D7 0.08768 -0.00204 -0.03332 -0.10940 -0.14327 -0.05558 D8 -0.14606 0.00371 0.11121 0.07747 0.18801 0.04195 D9 3.11613 0.00063 0.03711 -0.02183 0.01454 3.13068 D10 -3.08432 -0.00103 -0.04895 -0.01191 -0.06232 3.13654 D11 0.14189 -0.00315 -0.10218 -0.07875 -0.18028 -0.03840 D12 -0.08344 0.00100 0.05475 0.04934 0.10392 0.02048 D13 -2.13208 0.00173 0.05822 0.06322 0.12161 -2.01047 D14 1.93639 0.00122 0.07704 0.02429 0.10088 2.03727 Item Value Threshold Converged? Maximum Force 0.011796 0.000450 NO RMS Force 0.002593 0.000300 NO Maximum Displacement 0.146321 0.001800 NO RMS Displacement 0.044208 0.001200 NO Predicted change in Energy=-1.443585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.588532 2.059798 -0.174810 2 6 0 -2.385403 3.397477 0.119398 3 1 0 -3.316419 3.909774 0.238193 4 6 0 -1.990047 2.140419 -0.113688 5 1 0 -2.462240 1.189736 -0.224584 6 8 0 -1.270093 4.258931 0.176274 7 6 0 -0.092422 3.416774 0.006935 8 1 0 0.485230 3.459285 0.937185 9 1 0 0.434958 3.695342 -0.913767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.259355 0.000000 3 H 3.321799 1.069276 0.000000 4 C 1.405162 1.338219 2.239129 0.000000 5 H 2.066462 2.235698 2.888320 1.067268 0.000000 6 O 2.328942 1.410409 2.076823 2.256215 3.316905 7 C 1.456207 2.295819 3.269662 2.290112 3.260266 8 H 2.085201 2.985486 3.891538 2.995119 3.897196 9 H 2.066057 3.018375 3.930117 2.989742 3.891887 6 7 8 9 6 O 0.000000 7 C 1.457675 0.000000 8 H 2.073543 1.095834 0.000000 9 H 2.100719 1.097006 1.866621 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 8 0 -0.337090 1.156006 0.005230 2 6 0 1.026468 -0.645482 0.011341 3 1 0 1.782300 -1.401829 0.008545 4 6 0 0.989159 0.692029 -0.011092 5 1 0 1.702947 1.485391 0.001003 6 8 0 -0.281699 -1.172220 -0.011036 7 6 0 -1.184753 -0.028056 0.002940 8 1 0 -1.749133 -0.059371 0.941741 9 1 0 -1.771051 -0.005430 -0.923972 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6491111 8.4104448 4.3945497 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 117.1199364488 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Dioxole_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999534 -0.001227 -0.002058 -0.030445 Ang= -3.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. 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) = -0.877271057119E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-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 8 -0.002281774 -0.002295979 -0.000524226 2 6 0.001117497 0.010304139 -0.001879956 3 1 0.001016730 0.000524232 0.000349605 4 6 0.003447689 -0.008600418 0.002229222 5 1 -0.000040662 -0.001057455 -0.000823145 6 8 -0.003293568 -0.000533369 0.000028597 7 6 -0.000592739 -0.000467714 -0.000109412 8 1 0.001247469 -0.000501515 0.000559564 9 1 -0.000620642 0.002628079 0.000169751 ------------------------------------------------------------------- Cartesian Forces: Max 0.010304139 RMS 0.002962226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008780242 RMS 0.001972317 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 4 5 6 DE= -8.24D-04 DEPred=-1.44D-03 R= 5.71D-01 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 2.3811D+00 1.1390D+00 Trust test= 5.71D-01 RLast= 3.80D-01 DXMaxT set to 1.42D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00396 0.00614 0.00803 0.02499 0.07640 Eigenvalues --- 0.08243 0.09977 0.11735 0.15759 0.15993 Eigenvalues --- 0.22519 0.24507 0.28741 0.31084 0.35498 Eigenvalues --- 0.37044 0.37272 0.37402 0.38536 0.40846 Eigenvalues --- 0.67389 RFO step: Lambda=-3.31330821D-04 EMin= 3.95742422D-03 Quartic linear search produced a step of -0.27658. Iteration 1 RMS(Cart)= 0.01512217 RMS(Int)= 0.00042563 Iteration 2 RMS(Cart)= 0.00021633 RMS(Int)= 0.00036165 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00036165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65537 -0.00184 -0.00183 -0.00376 -0.00566 2.64971 R2 2.75183 0.00289 0.00388 0.00215 0.00589 2.75773 R3 2.02064 -0.00060 0.00003 -0.00183 -0.00180 2.01884 R4 2.52887 0.00878 -0.00046 0.01616 0.01579 2.54466 R5 2.66529 -0.00402 -0.00552 -0.00921 -0.01460 2.65069 R6 2.01685 0.00105 0.00041 0.00116 0.00157 2.01842 R7 2.75461 0.00033 -0.00254 0.00313 0.00058 2.75519 R8 2.07083 0.00111 0.00391 0.00118 0.00509 2.07591 R9 2.07304 0.00023 0.00211 0.00002 0.00213 2.07517 A1 1.85554 -0.00059 -0.00122 0.00016 -0.00061 1.85493 A2 2.38421 0.00060 -0.00134 -0.00022 -0.00134 2.38287 A3 1.97296 -0.00143 -0.00159 -0.00023 -0.00159 1.97137 A4 1.92532 0.00087 0.00188 0.00048 0.00363 1.92895 A5 1.93493 -0.00147 -0.00218 -0.00276 -0.00378 1.93115 A6 1.96671 0.00022 0.00076 0.00119 0.00234 1.96906 A7 2.38057 0.00131 0.00028 0.00175 0.00242 2.38298 A8 1.85596 -0.00028 -0.00079 0.00035 0.00051 1.85647 A9 1.85212 0.00154 -0.00066 0.00137 0.00115 1.85327 A10 1.89831 -0.00092 0.00532 -0.01007 -0.00492 1.89339 A11 1.87095 0.00201 0.00145 0.01769 0.01914 1.89009 A12 1.88058 0.00076 -0.00191 0.01454 0.01255 1.89312 A13 1.91685 -0.00293 -0.00103 -0.01866 -0.01978 1.89707 A14 2.03667 -0.00026 -0.00295 -0.00455 -0.00747 2.02920 D1 -0.02741 0.00143 0.03151 -0.00710 0.02451 -0.00290 D2 -3.12949 0.00021 -0.00433 -0.01099 -0.01520 3.13849 D3 0.00304 -0.00054 -0.00036 0.00245 0.00209 0.00513 D4 2.02200 0.00068 -0.00034 0.01518 0.01488 2.03688 D5 -2.04467 0.00109 0.00046 0.01472 0.01507 -2.02959 D6 3.13887 -0.00045 -0.00835 0.01030 0.00192 3.14080 D7 -0.05558 0.00112 0.03963 0.01544 0.05506 -0.00053 D8 0.04195 -0.00164 -0.05200 0.00933 -0.04260 -0.00065 D9 3.13068 -0.00007 -0.00402 0.01447 0.01054 3.14122 D10 3.13654 0.00031 0.01724 -0.00812 0.00908 -3.13757 D11 -0.03840 0.00124 0.04986 -0.00740 0.04231 0.00392 D12 0.02048 -0.00032 -0.02874 0.00291 -0.02598 -0.00550 D13 -2.01047 -0.00039 -0.03364 0.00685 -0.02695 -2.03742 D14 2.03727 0.00142 -0.02790 0.01518 -0.01274 2.02453 Item Value Threshold Converged? Maximum Force 0.008780 0.000450 NO RMS Force 0.001972 0.000300 NO Maximum Displacement 0.043336 0.001800 NO RMS Displacement 0.015135 0.001200 NO Predicted change in Energy=-2.988244D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.590714 2.053393 -0.169914 2 6 0 -2.382906 3.403385 0.106497 3 1 0 -3.311970 3.918104 0.221473 4 6 0 -1.988909 2.132430 -0.100158 5 1 0 -2.464058 1.183723 -0.222750 6 8 0 -1.271705 4.255420 0.188922 7 6 0 -0.094614 3.414069 0.009193 8 1 0 0.501942 3.448739 0.930973 9 1 0 0.417965 3.718274 -0.913098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260716 0.000000 3 H 3.321982 1.068323 0.000000 4 C 1.402164 1.346576 2.245566 0.000000 5 H 2.066043 2.245414 2.897089 1.068101 0.000000 6 O 2.332688 1.402685 2.068217 2.259432 3.320617 7 C 1.459326 2.290385 3.263509 2.289740 3.262285 8 H 2.086346 3.000694 3.907635 3.000040 3.906216 9 H 2.083647 2.997267 3.903793 2.994798 3.899562 6 7 8 9 6 O 0.000000 7 C 1.457984 0.000000 8 H 2.084993 1.098526 0.000000 9 H 2.087572 1.098134 1.865556 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 8 0 -0.311655 1.165445 0.001654 2 6 0 1.008327 -0.669896 -0.000664 3 1 0 1.746645 -1.442034 -0.002452 4 6 0 1.002559 0.676667 -0.000158 5 1 0 1.733992 1.455027 -0.000977 6 8 0 -0.303230 -1.167228 0.001629 7 6 0 -1.183392 -0.004894 -0.001761 8 1 0 -1.766700 -0.007381 0.929102 9 1 0 -1.759827 -0.002617 -0.936435 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6809728 8.3698859 4.3911745 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 117.0967243002 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Dioxole_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.001385 0.000734 0.010063 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. 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) = -0.880241323852E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-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 8 0.000297216 0.000176081 0.000067744 2 6 0.000526180 -0.001502861 -0.000262434 3 1 0.000243078 0.000199523 0.000058476 4 6 -0.000697275 0.001086678 0.000194786 5 1 0.000056715 -0.000166511 -0.000000125 6 8 -0.000037050 0.000673121 -0.000118647 7 6 0.000549753 -0.000561932 0.000163971 8 1 -0.000488057 -0.000096336 -0.000296482 9 1 -0.000450560 0.000192236 0.000192713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001502861 RMS 0.000482755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000980178 RMS 0.000264746 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.97D-04 DEPred=-2.99D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.3811D+00 3.1874D-01 Trust test= 9.94D-01 RLast= 1.06D-01 DXMaxT set to 1.42D+00 ITU= 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00392 0.00610 0.00808 0.02502 0.07597 Eigenvalues --- 0.08251 0.09765 0.11645 0.15263 0.16008 Eigenvalues --- 0.22354 0.24322 0.28801 0.31546 0.35128 Eigenvalues --- 0.37155 0.37244 0.37501 0.38649 0.41318 Eigenvalues --- 0.70841 RFO step: Lambda=-1.19995063D-05 EMin= 3.92025505D-03 Quartic linear search produced a step of -0.01660. Iteration 1 RMS(Cart)= 0.00277456 RMS(Int)= 0.00000748 Iteration 2 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64971 0.00015 0.00009 0.00035 0.00045 2.65015 R2 2.75773 -0.00029 -0.00010 -0.00049 -0.00059 2.75714 R3 2.01884 -0.00011 0.00003 -0.00034 -0.00031 2.01852 R4 2.54466 -0.00098 -0.00026 -0.00167 -0.00193 2.54273 R5 2.65069 0.00006 0.00024 0.00017 0.00041 2.65110 R6 2.01842 0.00012 -0.00003 0.00043 0.00040 2.01882 R7 2.75519 -0.00008 -0.00001 0.00005 0.00004 2.75523 R8 2.07591 -0.00052 -0.00008 -0.00149 -0.00158 2.07434 R9 2.07517 -0.00032 -0.00004 -0.00099 -0.00102 2.07415 A1 1.85493 -0.00012 0.00001 -0.00028 -0.00027 1.85466 A2 2.38287 0.00009 0.00002 0.00134 0.00136 2.38423 A3 1.97137 -0.00052 0.00003 -0.00307 -0.00305 1.96832 A4 1.92895 0.00043 -0.00006 0.00173 0.00167 1.93062 A5 1.93115 -0.00006 0.00006 -0.00065 -0.00058 1.93057 A6 1.96906 -0.00009 -0.00004 -0.00065 -0.00069 1.96837 A7 2.38298 0.00016 -0.00004 0.00130 0.00126 2.38424 A8 1.85647 -0.00043 -0.00001 -0.00172 -0.00172 1.85474 A9 1.85327 0.00018 -0.00002 0.00094 0.00092 1.85419 A10 1.89339 -0.00010 0.00008 -0.00072 -0.00064 1.89275 A11 1.89009 0.00017 -0.00032 0.00205 0.00173 1.89182 A12 1.89312 -0.00010 -0.00021 -0.00046 -0.00067 1.89246 A13 1.89707 -0.00041 0.00033 -0.00427 -0.00395 1.89313 A14 2.02920 0.00025 0.00012 0.00239 0.00251 2.03171 D1 -0.00290 0.00005 -0.00041 0.00255 0.00215 -0.00075 D2 3.13849 0.00004 0.00025 0.00358 0.00384 -3.14086 D3 0.00513 -0.00005 -0.00003 -0.00426 -0.00430 0.00083 D4 2.03688 -0.00011 -0.00025 -0.00466 -0.00491 2.03197 D5 -2.02959 0.00026 -0.00025 -0.00079 -0.00103 -2.03063 D6 3.14080 0.00001 -0.00003 0.00644 0.00641 -3.13598 D7 -0.00053 0.00002 -0.00091 0.00506 0.00415 0.00362 D8 -0.00065 -0.00004 0.00071 0.00030 0.00101 0.00036 D9 3.14122 -0.00002 -0.00017 -0.00108 -0.00126 3.13996 D10 -3.13757 -0.00003 -0.00015 -0.00761 -0.00776 3.13786 D11 0.00392 0.00000 -0.00070 -0.00303 -0.00373 0.00019 D12 -0.00550 0.00003 0.00043 0.00443 0.00487 -0.00063 D13 -2.03742 0.00009 0.00045 0.00501 0.00546 -2.03197 D14 2.02453 0.00012 0.00021 0.00522 0.00543 2.02995 Item Value Threshold Converged? Maximum Force 0.000980 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.008267 0.001800 NO RMS Displacement 0.002777 0.001200 NO Predicted change in Energy=-6.082679D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.590678 2.053275 -0.171639 2 6 0 -2.381829 3.402801 0.104902 3 1 0 -3.309421 3.918651 0.225028 4 6 0 -1.989054 2.132405 -0.100861 5 1 0 -2.463681 1.182856 -0.220767 6 8 0 -1.271368 4.256408 0.184696 7 6 0 -0.094771 3.413493 0.008942 8 1 0 0.497567 3.447492 0.932471 9 1 0 0.418266 3.720156 -0.911635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.259627 0.000000 3 H 3.320924 1.068157 0.000000 4 C 1.402400 1.345554 2.245050 0.000000 5 H 2.065958 2.245198 2.898031 1.068312 0.000000 6 O 2.333261 1.402902 2.066244 2.260089 3.321555 7 C 1.459015 2.289095 3.261266 2.289443 3.261938 8 H 2.084989 2.996296 3.900721 2.996750 3.902246 9 H 2.084239 2.995762 3.902185 2.995579 3.901384 6 7 8 9 6 O 0.000000 7 C 1.458004 0.000000 8 H 2.083901 1.097691 0.000000 9 H 2.084315 1.097592 1.865840 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 8 0 -0.303156 1.167763 0.000444 2 6 0 1.002828 -0.676233 -0.000498 3 1 0 1.733851 -1.455047 0.003105 4 6 0 1.007673 0.669312 -0.000464 5 1 0 1.744390 1.442964 0.000518 6 8 0 -0.312000 -1.165481 -0.000090 7 6 0 -1.182916 0.003827 -0.000043 8 1 0 -1.761626 0.005467 0.932705 9 1 0 -1.760877 0.006930 -0.933135 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6873274 8.3687608 4.3925224 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 117.1084141512 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Dioxole_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000092 -0.000159 0.003616 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. 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) = -0.880299090010E-01 A.U. after 11 cycles NFock= 10 Conv=0.20D-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 8 0.000295066 0.000063963 -0.000034106 2 6 -0.000104029 -0.000092473 0.000210052 3 1 -0.000044512 0.000155914 -0.000127392 4 6 -0.000240959 0.000027828 0.000122089 5 1 0.000042651 -0.000061296 -0.000072369 6 8 -0.000256433 0.000154038 -0.000015562 7 6 0.000471895 -0.000181904 -0.000038086 8 1 -0.000092207 -0.000079382 -0.000028552 9 1 -0.000071472 0.000013313 -0.000016075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471895 RMS 0.000155278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339653 RMS 0.000096866 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -5.78D-06 DEPred=-6.08D-06 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 2.3811D+00 5.4907D-02 Trust test= 9.50D-01 RLast= 1.83D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00481 0.00553 0.00902 0.02516 0.07431 Eigenvalues --- 0.07984 0.08460 0.11684 0.13910 0.16019 Eigenvalues --- 0.22990 0.24878 0.29161 0.32037 0.35144 Eigenvalues --- 0.37032 0.37248 0.37434 0.38692 0.41452 Eigenvalues --- 0.73133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.05368921D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95166 0.04834 Iteration 1 RMS(Cart)= 0.00343755 RMS(Int)= 0.00003186 Iteration 2 RMS(Cart)= 0.00002150 RMS(Int)= 0.00002000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65015 0.00030 -0.00002 0.00087 0.00085 2.65100 R2 2.75714 -0.00010 0.00003 -0.00065 -0.00063 2.75651 R3 2.01852 0.00010 0.00002 -0.00005 -0.00003 2.01849 R4 2.54273 0.00010 0.00009 -0.00095 -0.00085 2.54188 R5 2.65110 0.00004 -0.00002 0.00020 0.00019 2.65129 R6 2.01882 0.00004 -0.00002 0.00035 0.00033 2.01915 R7 2.75523 0.00034 0.00000 0.00122 0.00121 2.75644 R8 2.07434 -0.00008 0.00008 -0.00126 -0.00119 2.07315 R9 2.07415 -0.00002 0.00005 -0.00076 -0.00071 2.07344 A1 1.85466 0.00003 0.00001 0.00009 0.00010 1.85476 A2 2.38423 0.00014 -0.00007 0.00171 0.00157 2.38580 A3 1.96832 -0.00006 0.00015 -0.00240 -0.00233 1.96600 A4 1.93062 -0.00008 -0.00008 0.00077 0.00066 1.93129 A5 1.93057 0.00002 0.00003 -0.00026 -0.00022 1.93034 A6 1.96837 -0.00009 0.00003 -0.00093 -0.00093 1.96744 A7 2.38424 0.00006 -0.00006 0.00121 0.00112 2.38536 A8 1.85474 0.00008 0.00008 -0.00074 -0.00064 1.85411 A9 1.85419 -0.00006 -0.00004 0.00014 0.00009 1.85427 A10 1.89275 -0.00005 0.00003 -0.00108 -0.00105 1.89170 A11 1.89182 0.00002 -0.00008 0.00160 0.00152 1.89334 A12 1.89246 0.00004 0.00003 0.00017 0.00020 1.89266 A13 1.89313 -0.00004 0.00019 -0.00339 -0.00320 1.88993 A14 2.03171 0.00007 -0.00012 0.00240 0.00228 2.03399 D1 -0.00075 0.00002 -0.00010 0.00254 0.00244 0.00168 D2 -3.14086 -0.00005 -0.00019 -0.00618 -0.00636 3.13596 D3 0.00083 -0.00002 0.00021 -0.00443 -0.00421 -0.00338 D4 2.03197 -0.00003 0.00024 -0.00469 -0.00446 2.02752 D5 -2.03063 0.00005 0.00005 -0.00134 -0.00129 -2.03192 D6 -3.13598 -0.00012 -0.00031 -0.02139 -0.02171 3.12550 D7 0.00362 -0.00003 -0.00020 -0.00968 -0.00989 -0.00626 D8 0.00036 -0.00002 -0.00005 0.00049 0.00044 0.00080 D9 3.13996 0.00007 0.00006 0.01220 0.01227 -3.13095 D10 3.13786 0.00008 0.00037 0.01300 0.01335 -3.13197 D11 0.00019 0.00001 0.00018 -0.00331 -0.00313 -0.00294 D12 -0.00063 0.00000 -0.00024 0.00470 0.00446 0.00383 D13 -2.03197 0.00008 -0.00026 0.00581 0.00554 -2.02642 D14 2.02995 -0.00002 -0.00026 0.00497 0.00471 2.03466 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.011720 0.001800 NO RMS Displacement 0.003439 0.001200 NO Predicted change in Energy=-3.634513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.590446 2.053346 -0.172785 2 6 0 -2.381323 3.401536 0.110588 3 1 0 -3.308425 3.920854 0.218826 4 6 0 -1.989013 2.131641 -0.096216 5 1 0 -2.463113 1.182452 -0.222458 6 8 0 -1.271407 4.256508 0.184949 7 6 0 -0.094482 3.413090 0.008500 8 1 0 0.497197 3.445400 0.931766 9 1 0 0.416041 3.722709 -0.912034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.259459 0.000000 3 H 3.320896 1.068140 0.000000 4 C 1.402848 1.345105 2.245302 0.000000 5 H 2.065867 2.245427 2.899677 1.068489 0.000000 6 O 2.333582 1.403004 2.064764 2.260326 3.322042 7 C 1.458680 2.289148 3.260597 2.289612 3.261825 8 H 2.083462 2.993683 3.900910 2.993985 3.900846 9 H 2.084773 2.995690 3.897403 2.996889 3.901019 6 7 8 9 6 O 0.000000 7 C 1.458644 0.000000 8 H 2.084129 1.097064 0.000000 9 H 2.082257 1.097215 1.866303 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 8 0 -0.302719 1.167960 -0.001107 2 6 0 1.002405 -0.676436 0.002290 3 1 0 1.731536 -1.456943 -0.007760 4 6 0 1.008262 0.668656 0.001458 5 1 0 1.744794 1.442702 -0.004972 6 8 0 -0.312559 -1.165601 -0.000718 7 6 0 -1.183012 0.004848 0.000467 8 1 0 -1.758973 0.008051 0.934173 9 1 0 -1.761070 0.004907 -0.932127 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6882542 8.3672967 4.3924354 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 117.1094751817 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Dioxole_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000130 -0.000074 0.000264 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. 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) = -0.880227427742E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-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 8 0.000088982 -0.000044298 0.000125190 2 6 -0.000276537 0.000705673 -0.000645516 3 1 -0.000170337 -0.000050763 0.000463663 4 6 0.000068299 -0.000371563 -0.000498795 5 1 0.000047637 -0.000014149 0.000312717 6 8 -0.000099050 -0.000268174 0.000269198 7 6 -0.000004613 0.000129230 -0.000066743 8 1 0.000151652 0.000034477 0.000168967 9 1 0.000193968 -0.000120433 -0.000128681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705673 RMS 0.000275670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474701 RMS 0.000171299 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= 7.17D-06 DEPred=-3.63D-06 R=-1.97D+00 Trust test=-1.97D+00 RLast= 3.32D-02 DXMaxT set to 7.08D-01 ITU= -1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00509 0.00728 0.02192 0.02519 0.05548 Eigenvalues --- 0.07730 0.08378 0.11554 0.13351 0.16034 Eigenvalues --- 0.22956 0.24684 0.29179 0.32107 0.35017 Eigenvalues --- 0.37059 0.37247 0.37429 0.38777 0.41566 Eigenvalues --- 0.74780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-3.58306523D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.25254 0.78076 -0.03330 Iteration 1 RMS(Cart)= 0.00257820 RMS(Int)= 0.00001497 Iteration 2 RMS(Cart)= 0.00001275 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65100 0.00014 -0.00062 0.00065 0.00003 2.65103 R2 2.75651 0.00004 0.00045 -0.00031 0.00014 2.75665 R3 2.01849 0.00017 0.00001 0.00021 0.00023 2.01872 R4 2.54188 0.00047 0.00057 0.00014 0.00071 2.54259 R5 2.65129 0.00001 -0.00013 0.00001 -0.00012 2.65117 R6 2.01915 -0.00005 -0.00024 0.00009 -0.00014 2.01901 R7 2.75644 0.00022 -0.00090 0.00113 0.00023 2.75667 R8 2.07315 0.00023 0.00083 -0.00027 0.00056 2.07371 R9 2.07344 0.00016 0.00050 -0.00010 0.00040 2.07383 A1 1.85476 0.00008 -0.00008 0.00023 0.00014 1.85490 A2 2.38580 0.00005 -0.00113 0.00089 -0.00023 2.38557 A3 1.96600 0.00020 0.00164 -0.00060 0.00105 1.96704 A4 1.93129 -0.00025 -0.00044 -0.00028 -0.00072 1.93057 A5 1.93034 0.00004 0.00015 0.00013 0.00027 1.93061 A6 1.96744 -0.00003 0.00067 -0.00060 0.00007 1.96752 A7 2.38536 0.00000 -0.00080 0.00048 -0.00031 2.38505 A8 1.85411 0.00025 0.00042 0.00034 0.00075 1.85486 A9 1.85427 -0.00012 -0.00004 -0.00041 -0.00044 1.85383 A10 1.89170 0.00001 0.00077 -0.00058 0.00019 1.89189 A11 1.89334 -0.00008 -0.00108 0.00028 -0.00080 1.89254 A12 1.89266 -0.00001 -0.00017 0.00007 -0.00010 1.89256 A13 1.88993 0.00025 0.00226 -0.00043 0.00183 1.89176 A14 2.03399 -0.00006 -0.00162 0.00095 -0.00067 2.03332 D1 0.00168 -0.00005 -0.00175 0.00055 -0.00120 0.00048 D2 3.13596 0.00020 0.00489 0.00167 0.00655 -3.14068 D3 -0.00338 0.00008 0.00301 -0.00016 0.00284 -0.00054 D4 2.02752 0.00001 0.00317 -0.00057 0.00260 2.03012 D5 -2.03192 -0.00011 0.00093 0.00041 0.00134 -2.03058 D6 3.12550 0.00040 0.01644 -0.00031 0.01614 -3.14155 D7 -0.00626 0.00005 0.00753 -0.00181 0.00572 -0.00054 D8 0.00080 0.00001 -0.00030 -0.00074 -0.00103 -0.00023 D9 -3.13095 -0.00034 -0.00921 -0.00223 -0.01145 3.14078 D10 -3.13197 -0.00025 -0.01023 0.00027 -0.00995 3.14127 D11 -0.00294 0.00005 0.00221 0.00061 0.00282 -0.00012 D12 0.00383 -0.00008 -0.00317 -0.00025 -0.00342 0.00041 D13 -2.02642 -0.00002 -0.00396 0.00059 -0.00337 -2.02979 D14 2.03466 -0.00011 -0.00334 -0.00035 -0.00369 2.03097 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.008712 0.001800 NO RMS Displacement 0.002578 0.001200 NO Predicted change in Energy=-8.636187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.590392 2.053489 -0.172472 2 6 0 -2.382071 3.402528 0.105978 3 1 0 -3.309245 3.919995 0.223255 4 6 0 -1.989161 2.132274 -0.099925 5 1 0 -2.462945 1.182224 -0.220102 6 8 0 -1.271679 4.256366 0.184904 7 6 0 -0.094319 3.413280 0.008756 8 1 0 0.497215 3.445905 0.932457 9 1 0 0.417629 3.721476 -0.911715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.259990 0.000000 3 H 3.321537 1.068259 0.000000 4 C 1.402864 1.345481 2.245665 0.000000 5 H 2.065872 2.245577 2.899685 1.068414 0.000000 6 O 2.333354 1.402939 2.065500 2.260017 3.321670 7 C 1.458755 2.289842 3.261674 2.289807 3.261959 8 H 2.083886 2.995870 3.900881 2.995581 3.900666 9 H 2.084411 2.995955 3.900917 2.996199 3.901773 6 7 8 9 6 O 0.000000 7 C 1.458767 0.000000 8 H 2.084388 1.097361 0.000000 9 H 2.083852 1.097425 1.866345 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 8 0 -0.307363 1.166732 -0.000255 2 6 0 1.005365 -0.672915 -0.000037 3 1 0 1.738097 -1.450271 0.000127 4 6 0 1.005583 0.672566 0.000013 5 1 0 1.739077 1.449414 0.000632 6 8 0 -0.307834 -1.166622 -0.000043 7 6 0 -1.183296 0.000239 0.000183 8 1 0 -1.760449 0.000881 0.933508 9 1 0 -1.761064 -0.000235 -0.932837 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6850571 8.3676686 4.3917124 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 117.1036026025 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Dioxole_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000057 0.000038 -0.001949 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. 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) = -0.880312797598E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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 8 0.000006805 0.000021828 -0.000008394 2 6 0.000041639 0.000056313 0.000030939 3 1 -0.000059042 0.000014817 -0.000002709 4 6 -0.000039650 -0.000059696 0.000006452 5 1 0.000031149 0.000010612 -0.000023181 6 8 0.000024206 -0.000056397 0.000011736 7 6 -0.000067833 0.000005419 -0.000038228 8 1 0.000029114 0.000033613 0.000058019 9 1 0.000033612 -0.000026510 -0.000034634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067833 RMS 0.000036178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065531 RMS 0.000025387 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -8.54D-06 DEPred=-8.64D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 1.1905D+00 7.5786D-02 Trust test= 9.89D-01 RLast= 2.53D-02 DXMaxT set to 7.08D-01 ITU= 1 -1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00518 0.00774 0.02517 0.02680 0.07559 Eigenvalues --- 0.07757 0.08456 0.11720 0.13649 0.16062 Eigenvalues --- 0.23142 0.25206 0.29487 0.32076 0.35631 Eigenvalues --- 0.37108 0.37321 0.37395 0.38822 0.40594 Eigenvalues --- 0.73743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-5.52279003D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85769 0.03298 0.05084 0.05849 Iteration 1 RMS(Cart)= 0.00037347 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65103 0.00001 -0.00012 0.00012 0.00000 2.65103 R2 2.75665 -0.00001 0.00008 -0.00011 -0.00003 2.75662 R3 2.01872 0.00006 -0.00001 0.00015 0.00014 2.01886 R4 2.54259 0.00005 0.00010 -0.00002 0.00008 2.54267 R5 2.65117 0.00000 -0.00003 0.00002 -0.00001 2.65116 R6 2.01901 -0.00002 -0.00004 -0.00002 -0.00006 2.01895 R7 2.75667 -0.00002 -0.00017 0.00002 -0.00015 2.75652 R8 2.07371 0.00007 0.00014 0.00004 0.00018 2.07389 R9 2.07383 0.00004 0.00008 0.00003 0.00011 2.07394 A1 1.85490 0.00002 -0.00002 0.00004 0.00002 1.85492 A2 2.38557 -0.00001 -0.00022 0.00014 -0.00008 2.38549 A3 1.96704 0.00003 0.00028 -0.00012 0.00017 1.96721 A4 1.93057 -0.00002 -0.00007 -0.00002 -0.00008 1.93048 A5 1.93061 -0.00001 0.00002 -0.00004 -0.00002 1.93060 A6 1.96752 -0.00002 0.00013 -0.00024 -0.00011 1.96741 A7 2.38505 0.00003 -0.00015 0.00028 0.00013 2.38518 A8 1.85486 0.00003 0.00006 0.00004 0.00010 1.85496 A9 1.85383 -0.00001 0.00000 -0.00002 -0.00002 1.85381 A10 1.89189 0.00003 0.00013 0.00016 0.00028 1.89217 A11 1.89254 -0.00003 -0.00015 -0.00021 -0.00037 1.89217 A12 1.89256 -0.00003 0.00003 -0.00034 -0.00031 1.89225 A13 1.89176 0.00004 0.00032 0.00018 0.00050 1.89226 A14 2.03332 0.00000 -0.00030 0.00022 -0.00008 2.03324 D1 0.00048 -0.00001 -0.00022 -0.00014 -0.00036 0.00012 D2 -3.14068 -0.00002 -0.00046 -0.00058 -0.00104 3.14147 D3 -0.00054 0.00001 0.00031 0.00004 0.00035 -0.00019 D4 2.03012 -0.00001 0.00040 -0.00029 0.00012 2.03023 D5 -2.03058 -0.00002 0.00001 -0.00005 -0.00004 -2.03062 D6 -3.14155 -0.00001 -0.00030 0.00049 0.00019 -3.14136 D7 -0.00054 0.00000 0.00002 0.00108 0.00110 0.00056 D8 -0.00023 0.00002 0.00004 0.00018 0.00022 -0.00001 D9 3.14078 0.00002 0.00036 0.00078 0.00114 -3.14127 D10 3.14127 0.00001 0.00041 -0.00037 0.00004 3.14130 D11 -0.00012 -0.00001 0.00016 -0.00015 0.00001 -0.00011 D12 0.00041 0.00000 -0.00029 0.00006 -0.00022 0.00018 D13 -2.02979 -0.00002 -0.00045 0.00005 -0.00039 -2.03018 D14 2.03097 -0.00002 -0.00031 -0.00011 -0.00042 2.03056 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001297 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-8.251933D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4029 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4588 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0683 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.3455 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4029 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0684 -DE/DX = 0.0 ! ! R7 R(6,7) 1.4588 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0974 -DE/DX = 0.0001 ! ! R9 R(7,9) 1.0974 -DE/DX = 0.0 ! ! A1 A(4,1,7) 106.278 -DE/DX = 0.0 ! ! A2 A(3,2,4) 136.6833 -DE/DX = 0.0 ! ! A3 A(3,2,6) 112.7032 -DE/DX = 0.0 ! ! A4 A(4,2,6) 110.6134 -DE/DX = 0.0 ! ! A5 A(1,4,2) 110.616 -DE/DX = 0.0 ! ! A6 A(1,4,5) 112.7305 -DE/DX = 0.0 ! ! A7 A(2,4,5) 136.6535 -DE/DX = 0.0 ! ! A8 A(2,6,7) 106.2757 -DE/DX = 0.0 ! ! A9 A(1,7,6) 106.2168 -DE/DX = 0.0 ! ! A10 A(1,7,8) 108.3971 -DE/DX = 0.0 ! ! A11 A(1,7,9) 108.4346 -DE/DX = 0.0 ! ! A12 A(6,7,8) 108.4357 -DE/DX = 0.0 ! ! A13 A(6,7,9) 108.3899 -DE/DX = 0.0 ! ! A14 A(8,7,9) 116.5004 -DE/DX = 0.0 ! ! D1 D(7,1,4,2) 0.0276 -DE/DX = 0.0 ! ! D2 D(7,1,4,5) 180.0525 -DE/DX = 0.0 ! ! D3 D(4,1,7,6) -0.0307 -DE/DX = 0.0 ! ! D4 D(4,1,7,8) 116.3171 -DE/DX = 0.0 ! ! D5 D(4,1,7,9) -116.3435 -DE/DX = 0.0 ! ! D6 D(3,2,4,1) -179.9974 -DE/DX = 0.0 ! ! D7 D(3,2,4,5) -0.0309 -DE/DX = 0.0 ! ! D8 D(6,2,4,1) -0.0131 -DE/DX = 0.0 ! ! D9 D(6,2,4,5) -180.0466 -DE/DX = 0.0 ! ! D10 D(3,2,6,7) 179.9813 -DE/DX = 0.0 ! ! D11 D(4,2,6,7) -0.0071 -DE/DX = 0.0 ! ! D12 D(2,6,7,1) 0.0233 -DE/DX = 0.0 ! ! D13 D(2,6,7,8) -116.2984 -DE/DX = 0.0 ! ! D14 D(2,6,7,9) 116.3662 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.590392 2.053489 -0.172472 2 6 0 -2.382071 3.402528 0.105978 3 1 0 -3.309245 3.919995 0.223255 4 6 0 -1.989161 2.132274 -0.099925 5 1 0 -2.462945 1.182224 -0.220102 6 8 0 -1.271679 4.256366 0.184904 7 6 0 -0.094319 3.413280 0.008756 8 1 0 0.497215 3.445905 0.932457 9 1 0 0.417629 3.721476 -0.911715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.259990 0.000000 3 H 3.321537 1.068259 0.000000 4 C 1.402864 1.345481 2.245665 0.000000 5 H 2.065872 2.245577 2.899685 1.068414 0.000000 6 O 2.333354 1.402939 2.065500 2.260017 3.321670 7 C 1.458755 2.289842 3.261674 2.289807 3.261959 8 H 2.083886 2.995870 3.900881 2.995581 3.900666 9 H 2.084411 2.995955 3.900917 2.996199 3.901773 6 7 8 9 6 O 0.000000 7 C 1.458767 0.000000 8 H 2.084388 1.097361 0.000000 9 H 2.083852 1.097425 1.866345 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 8 0 -0.307363 1.166732 -0.000255 2 6 0 1.005365 -0.672915 -0.000037 3 1 0 1.738097 -1.450271 0.000127 4 6 0 1.005583 0.672566 0.000013 5 1 0 1.739077 1.449414 0.000632 6 8 0 -0.307834 -1.166622 -0.000043 7 6 0 -1.183296 0.000239 0.000183 8 1 0 -1.760449 0.000881 0.933508 9 1 0 -1.761064 -0.000235 -0.932837 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6850571 8.3676686 4.3917124 ********************************************************************** 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 -- -1.18424 -1.07431 -0.98207 -0.88871 -0.81683 Alpha occ. eigenvalues -- -0.66273 -0.63580 -0.58504 -0.58047 -0.50997 Alpha occ. eigenvalues -- -0.49668 -0.47090 -0.46540 -0.32463 Alpha virt. eigenvalues -- 0.02395 0.04729 0.06921 0.09751 0.14992 Alpha virt. eigenvalues -- 0.16279 0.17401 0.18074 0.19875 0.20037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.393268 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028043 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.810764 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.028010 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810740 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.393324 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 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 7 C 3.801704 0.000000 0.000000 8 H 0.000000 0.867091 0.000000 9 H 0.000000 0.000000 0.867055 Mulliken charges: 1 1 O -0.393268 2 C -0.028043 3 H 0.189236 4 C -0.028010 5 H 0.189260 6 O -0.393324 7 C 0.198296 8 H 0.132909 9 H 0.132945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.393268 2 C 0.161192 4 C 0.161250 6 O -0.393324 7 C 0.464149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3962 Y= 0.0003 Z= 0.0017 Tot= 0.3962 N-N= 1.171036026025D+02 E-N=-1.997894451182D+02 KE=-1.523827895373D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C3H4O2|YRT13|16-Oct-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|O,-0.5903918287,2.0534885864,-0.1724723022|C,-2.382070 811,3.4025277227,0.1059779551|H,-3.3092450912,3.9199948458,0.223254756 2|C,-1.9891614093,2.1322737445,-0.0999245082|H,-2.4629454489,1.1822243 293,-0.2201021199|O,-1.2716792187,4.2563663496,0.1849040178|C,-0.09431 89245,3.4132801116,0.0087561687|H,0.4972152862,3.4459046178,0.93245737 93|H,0.4176286862,3.7214763723,-0.9117146866||Version=EM64W-G09RevD.01 |State=1-A|HF=-0.0880313|RMSD=9.701e-009|RMSF=3.618e-005|Dipole=-0.148 8786,-0.0462219,0.0002336|PG=C01 [X(C3H4O2)]||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 2 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 16 16:22:27 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Dioxole_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-0.5903918287,2.0534885864,-0.1724723022 C,0,-2.382070811,3.4025277227,0.1059779551 H,0,-3.3092450912,3.9199948458,0.2232547562 C,0,-1.9891614093,2.1322737445,-0.0999245082 H,0,-2.4629454489,1.1822243293,-0.2201021199 O,0,-1.2716792187,4.2563663496,0.1849040178 C,0,-0.0943189245,3.4132801116,0.0087561687 H,0,0.4972152862,3.4459046178,0.9324573793 H,0,0.4176286862,3.7214763723,-0.9117146866 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4029 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4588 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0683 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.3455 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4029 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0684 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.4588 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0974 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0974 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 106.278 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 136.6833 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 112.7032 calculate D2E/DX2 analytically ! ! A4 A(4,2,6) 110.6134 calculate D2E/DX2 analytically ! ! A5 A(1,4,2) 110.616 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 112.7305 calculate D2E/DX2 analytically ! ! A7 A(2,4,5) 136.6535 calculate D2E/DX2 analytically ! ! A8 A(2,6,7) 106.2757 calculate D2E/DX2 analytically ! ! A9 A(1,7,6) 106.2168 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 108.3971 calculate D2E/DX2 analytically ! ! A11 A(1,7,9) 108.4346 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 108.4357 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 108.3899 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 116.5004 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,2) 0.0276 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,5) -179.9475 calculate D2E/DX2 analytically ! ! D3 D(4,1,7,6) -0.0307 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,8) 116.3171 calculate D2E/DX2 analytically ! ! D5 D(4,1,7,9) -116.3435 calculate D2E/DX2 analytically ! ! D6 D(3,2,4,1) -179.9974 calculate D2E/DX2 analytically ! ! D7 D(3,2,4,5) -0.0309 calculate D2E/DX2 analytically ! ! D8 D(6,2,4,1) -0.0131 calculate D2E/DX2 analytically ! ! D9 D(6,2,4,5) 179.9534 calculate D2E/DX2 analytically ! ! D10 D(3,2,6,7) 179.9813 calculate D2E/DX2 analytically ! ! D11 D(4,2,6,7) -0.0071 calculate D2E/DX2 analytically ! ! D12 D(2,6,7,1) 0.0233 calculate D2E/DX2 analytically ! ! D13 D(2,6,7,8) -116.2984 calculate D2E/DX2 analytically ! ! D14 D(2,6,7,9) 116.3662 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.590392 2.053489 -0.172472 2 6 0 -2.382071 3.402528 0.105978 3 1 0 -3.309245 3.919995 0.223255 4 6 0 -1.989161 2.132274 -0.099925 5 1 0 -2.462945 1.182224 -0.220102 6 8 0 -1.271679 4.256366 0.184904 7 6 0 -0.094319 3.413280 0.008756 8 1 0 0.497215 3.445905 0.932457 9 1 0 0.417629 3.721476 -0.911715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.259990 0.000000 3 H 3.321537 1.068259 0.000000 4 C 1.402864 1.345481 2.245665 0.000000 5 H 2.065872 2.245577 2.899685 1.068414 0.000000 6 O 2.333354 1.402939 2.065500 2.260017 3.321670 7 C 1.458755 2.289842 3.261674 2.289807 3.261959 8 H 2.083886 2.995870 3.900881 2.995581 3.900666 9 H 2.084411 2.995955 3.900917 2.996199 3.901773 6 7 8 9 6 O 0.000000 7 C 1.458767 0.000000 8 H 2.084388 1.097361 0.000000 9 H 2.083852 1.097425 1.866345 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 8 0 -0.307363 1.166732 -0.000255 2 6 0 1.005365 -0.672915 -0.000037 3 1 0 1.738097 -1.450271 0.000127 4 6 0 1.005583 0.672566 0.000013 5 1 0 1.739077 1.449414 0.000632 6 8 0 -0.307834 -1.166622 -0.000043 7 6 0 -1.183296 0.000239 0.000183 8 1 0 -1.760449 0.000881 0.933508 9 1 0 -1.761064 -0.000235 -0.932837 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6850571 8.3676686 4.3917124 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 117.1036026025 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Dioxole_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. 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) = -0.880312797604E-01 A.U. after 2 cycles NFock= 1 Conv=0.66D-09 -V/T= 0.9942 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871704. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=3.88D-01 Max=3.59D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=6.38D-02 Max=3.12D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=8.76D-03 Max=4.05D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.11D-03 Max=5.99D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.30D-04 Max=5.31D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.44D-05 Max=6.84D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.23D-06 Max=6.41D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.47D-07 Max=8.16D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=4.94D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.52D-10 Max=4.38D-09 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 30.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18424 -1.07431 -0.98207 -0.88871 -0.81683 Alpha occ. eigenvalues -- -0.66273 -0.63580 -0.58504 -0.58047 -0.50997 Alpha occ. eigenvalues -- -0.49668 -0.47090 -0.46540 -0.32463 Alpha virt. eigenvalues -- 0.02395 0.04729 0.06921 0.09751 0.14992 Alpha virt. eigenvalues -- 0.16279 0.17401 0.18074 0.19875 0.20037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.393268 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028043 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.810764 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.028010 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810740 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.393324 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 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 7 C 3.801704 0.000000 0.000000 8 H 0.000000 0.867091 0.000000 9 H 0.000000 0.000000 0.867055 Mulliken charges: 1 1 O -0.393268 2 C -0.028043 3 H 0.189236 4 C -0.028010 5 H 0.189260 6 O -0.393324 7 C 0.198296 8 H 0.132909 9 H 0.132945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.393268 2 C 0.161192 4 C 0.161250 6 O -0.393324 7 C 0.464149 APT charges: 1 1 O -0.592768 2 C 0.081381 3 H 0.236790 4 C 0.081465 5 H 0.236828 6 O -0.592788 7 C 0.360991 8 H 0.094029 9 H 0.094076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.592768 2 C 0.318171 4 C 0.318293 6 O -0.592788 7 C 0.549096 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3962 Y= 0.0003 Z= 0.0017 Tot= 0.3962 N-N= 1.171036026025D+02 E-N=-1.997894451211D+02 KE=-1.523827895329D+01 Exact polarizability: 32.807 0.003 47.205 0.002 0.002 11.148 Approx polarizability: 25.494 0.003 38.701 0.001 0.002 6.707 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.9116 -3.8302 -2.6467 -0.0004 0.0638 0.1300 Low frequencies --- 215.1509 404.6637 695.3086 Diagonal vibrational polarizability: 4.3741723 5.1824321 21.6166679 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 215.1507 404.6637 695.3086 Red. masses -- 2.8352 2.8987 6.8738 Frc consts -- 0.0773 0.2797 1.9580 IR Inten -- 31.2843 0.0000 0.7709 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.20 0.00 0.00 0.15 0.01 0.37 0.00 2 6 0.00 0.00 -0.11 0.00 0.00 0.24 -0.20 -0.02 0.00 3 1 0.00 0.00 -0.21 0.00 0.00 0.65 0.20 0.34 0.00 4 6 0.00 0.00 -0.11 0.00 0.00 -0.24 -0.20 0.02 0.00 5 1 0.00 0.00 -0.21 0.00 0.00 -0.65 0.20 -0.34 0.00 6 8 0.00 0.00 0.20 0.00 0.00 -0.15 0.01 -0.37 0.00 7 6 0.00 0.00 -0.20 0.00 0.00 0.00 0.28 0.00 0.00 8 1 -0.42 0.00 -0.46 0.00 -0.06 0.00 0.36 0.00 0.03 9 1 0.42 0.00 -0.46 0.00 0.06 0.00 0.36 0.00 -0.03 4 5 6 A A A Frequencies -- 793.3188 797.8778 825.9785 Red. masses -- 1.5055 8.3752 1.1868 Frc consts -- 0.5582 3.1414 0.4770 IR Inten -- 0.0049 5.3931 81.1419 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 0.23 -0.17 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 -0.15 -0.28 0.33 0.00 0.00 0.00 0.09 3 1 0.00 0.00 0.70 -0.31 0.30 -0.01 0.00 0.00 -0.70 4 6 0.00 0.00 0.15 0.28 0.33 0.00 0.00 0.00 0.09 5 1 0.00 0.00 -0.68 0.31 0.30 0.01 0.00 0.00 -0.71 6 8 0.00 0.00 0.01 -0.23 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 8 1 0.00 -0.01 0.00 0.00 0.10 0.00 0.01 0.00 -0.01 9 1 0.00 0.01 0.00 0.00 0.10 0.00 -0.01 0.00 -0.01 7 8 9 A A A Frequencies -- 977.3419 987.7209 1023.0867 Red. masses -- 2.3206 1.4899 1.0389 Frc consts -- 1.3060 0.8564 0.6407 IR Inten -- 78.9627 2.8948 0.0015 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.15 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 2 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.42 0.38 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.41 0.38 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 8 -0.01 -0.15 0.00 0.00 0.00 0.05 0.00 0.00 0.03 7 6 0.00 0.24 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 8 1 -0.01 0.36 0.00 0.64 0.00 0.27 0.00 -0.71 0.00 9 1 0.01 0.36 0.00 -0.64 0.00 0.27 0.00 0.71 0.00 10 11 12 A A A Frequencies -- 1045.9344 1047.2040 1121.2491 Red. masses -- 2.1341 6.2471 2.4464 Frc consts -- 1.3756 4.0364 1.8121 IR Inten -- 27.2719 57.9346 2.1313 Atom AN X Y Z X Y Z X Y Z 1 8 0.07 0.06 0.00 0.24 0.07 0.00 -0.04 0.15 0.00 2 6 0.02 0.02 0.00 0.34 0.00 0.00 0.16 -0.01 0.00 3 1 0.46 0.43 0.00 0.38 0.14 0.00 -0.37 -0.53 0.00 4 6 0.03 -0.02 0.00 -0.34 0.00 0.00 0.16 0.01 0.00 5 1 0.46 -0.43 0.00 -0.36 0.12 0.00 -0.37 0.53 0.00 6 8 0.07 -0.07 0.00 -0.24 0.06 0.00 -0.04 -0.15 0.00 7 6 -0.28 0.00 0.00 -0.01 -0.27 0.00 -0.12 0.00 0.00 8 1 -0.24 -0.01 -0.02 -0.01 0.35 0.00 -0.15 0.00 -0.04 9 1 -0.24 0.00 0.02 0.00 0.36 0.00 -0.15 0.00 0.04 13 14 15 A A A Frequencies -- 1181.1781 1197.6999 1284.3968 Red. masses -- 3.2841 1.2761 1.1298 Frc consts -- 2.6996 1.0785 1.0981 IR Inten -- 145.7021 2.6007 3.3631 Atom AN X Y Z X Y Z X Y Z 1 8 0.21 0.00 0.00 -0.04 -0.05 0.00 0.03 0.00 0.00 2 6 -0.18 0.00 0.00 0.07 0.05 0.00 -0.03 0.00 0.00 3 1 -0.52 -0.35 0.00 -0.40 -0.39 0.00 -0.04 -0.02 0.00 4 6 -0.18 0.00 0.00 -0.07 0.05 0.00 -0.03 0.00 0.00 5 1 -0.52 0.35 0.00 0.40 -0.39 0.00 -0.04 0.02 0.00 6 8 0.21 0.00 0.00 0.04 -0.05 0.00 0.03 0.00 0.00 7 6 -0.15 0.00 0.00 0.00 0.01 0.00 0.09 0.00 0.00 8 1 0.10 0.00 0.11 0.00 0.42 0.00 -0.57 0.00 -0.41 9 1 0.10 0.00 -0.11 0.00 0.42 0.00 -0.57 0.00 0.41 16 17 18 A A A Frequencies -- 1306.9140 1698.9177 2659.7241 Red. masses -- 1.6740 7.5849 1.0965 Frc consts -- 1.6846 12.8987 4.5703 IR Inten -- 27.2641 18.5122 39.0577 Atom AN X Y Z X Y Z X Y Z 1 8 -0.06 0.05 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 2 6 -0.09 -0.06 0.00 0.02 0.55 0.00 0.00 0.00 0.00 3 1 0.19 0.19 0.00 -0.38 0.24 0.00 0.00 0.00 0.00 4 6 0.09 -0.06 0.00 0.02 -0.55 0.00 0.00 0.00 0.00 5 1 -0.19 0.19 0.00 -0.38 -0.24 0.00 0.00 0.00 0.00 6 8 0.06 0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 7 6 0.00 -0.15 0.00 0.03 0.00 0.00 0.00 0.00 0.09 8 1 0.00 0.63 0.00 0.02 0.00 -0.02 0.40 0.00 -0.58 9 1 0.00 0.63 0.00 0.02 0.00 0.02 -0.41 0.00 -0.58 19 20 21 A A A Frequencies -- 2697.2613 2770.9033 2784.6930 Red. masses -- 1.0398 1.0757 1.0954 Frc consts -- 4.4568 4.8662 5.0046 IR Inten -- 32.7992 236.5860 131.3499 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.03 -0.04 0.00 -0.04 0.05 0.00 3 1 -0.02 0.02 0.00 -0.48 0.50 0.00 0.50 -0.51 0.00 4 6 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.04 -0.05 0.00 5 1 -0.02 -0.02 0.00 0.50 0.51 0.00 0.48 0.50 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.37 0.00 0.60 0.00 0.00 0.00 -0.01 0.00 0.02 9 1 -0.37 0.00 -0.60 0.00 0.00 0.00 -0.01 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.79843 215.68029 410.94248 X 0.00054 1.00000 0.00001 Y 1.00000 -0.00054 0.00003 Z -0.00003 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41682 0.40158 0.21077 Rotational constants (GHZ): 8.68506 8.36767 4.39171 Zero-point vibrational energy 164585.4 (Joules/Mol) 39.33684 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.55 582.22 1000.39 1141.41 1147.97 (Kelvin) 1188.40 1406.18 1421.11 1471.99 1504.86 1506.69 1613.23 1699.45 1723.22 1847.96 1880.36 2444.36 3826.74 3880.75 3986.71 4006.55 Zero-point correction= 0.062687 (Hartree/Particle) Thermal correction to Energy= 0.066964 Thermal correction to Enthalpy= 0.067908 Thermal correction to Gibbs Free Energy= 0.035753 Sum of electronic and zero-point Energies= -0.025344 Sum of electronic and thermal Energies= -0.021067 Sum of electronic and thermal Enthalpies= -0.020123 Sum of electronic and thermal Free Energies= -0.052278 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.021 14.833 67.676 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.425 Vibrational 40.243 8.871 4.511 Vibration 1 0.645 1.818 2.000 Vibration 2 0.770 1.460 0.946 Q Log10(Q) Ln(Q) Total Bot 0.358618D-16 -16.445368 -37.866860 Total V=0 0.244740D+13 12.388705 28.526047 Vib (Bot) 0.307272D-28 -28.512477 -65.652403 Vib (Bot) 1 0.921224D+00 -0.035635 -0.082053 Vib (Bot) 2 0.438947D+00 -0.357588 -0.823377 Vib (V=0) 0.209699D+01 0.321596 0.740503 Vib (V=0) 1 0.154817D+01 0.189818 0.437071 Vib (V=0) 2 0.116534D+01 0.066452 0.153011 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485806D+05 4.686463 10.790981 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000006805 0.000021828 -0.000008394 2 6 0.000041639 0.000056313 0.000030938 3 1 -0.000059042 0.000014817 -0.000002709 4 6 -0.000039650 -0.000059695 0.000006453 5 1 0.000031149 0.000010612 -0.000023181 6 8 0.000024207 -0.000056397 0.000011735 7 6 -0.000067833 0.000005420 -0.000038228 8 1 0.000029113 0.000033613 0.000058020 9 1 0.000033613 -0.000026510 -0.000034634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067833 RMS 0.000036178 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065531 RMS 0.000025387 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00541 0.00919 0.02380 0.02708 0.05656 Eigenvalues --- 0.07578 0.07802 0.08288 0.08824 0.09278 Eigenvalues --- 0.18556 0.23976 0.25107 0.25624 0.27009 Eigenvalues --- 0.27875 0.30408 0.33113 0.34812 0.43316 Eigenvalues --- 0.69006 Angle between quadratic step and forces= 55.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037484 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65103 0.00001 0.00000 0.00008 0.00008 2.65111 R2 2.75665 -0.00001 0.00000 -0.00010 -0.00010 2.75655 R3 2.01872 0.00006 0.00000 0.00020 0.00020 2.01892 R4 2.54259 0.00005 0.00000 0.00007 0.00007 2.54266 R5 2.65117 0.00000 0.00000 -0.00006 -0.00006 2.65111 R6 2.01901 -0.00002 0.00000 -0.00009 -0.00009 2.01892 R7 2.75667 -0.00002 0.00000 -0.00012 -0.00012 2.75655 R8 2.07371 0.00007 0.00000 0.00027 0.00027 2.07398 R9 2.07383 0.00004 0.00000 0.00015 0.00015 2.07398 A1 1.85490 0.00002 0.00000 0.00006 0.00006 1.85496 A2 2.38557 -0.00001 0.00000 -0.00016 -0.00016 2.38541 A3 1.96704 0.00003 0.00000 0.00020 0.00020 1.96725 A4 1.93057 -0.00002 0.00000 -0.00004 -0.00004 1.93053 A5 1.93061 -0.00001 0.00000 -0.00009 -0.00009 1.93053 A6 1.96752 -0.00002 0.00000 -0.00027 -0.00027 1.96725 A7 2.38505 0.00003 0.00000 0.00036 0.00036 2.38541 A8 1.85486 0.00003 0.00000 0.00010 0.00010 1.85496 A9 1.85383 -0.00001 0.00000 -0.00004 -0.00004 1.85380 A10 1.89189 0.00003 0.00000 0.00034 0.00034 1.89223 A11 1.89254 -0.00003 0.00000 -0.00031 -0.00031 1.89223 A12 1.89256 -0.00003 0.00000 -0.00033 -0.00033 1.89223 A13 1.89176 0.00004 0.00000 0.00047 0.00047 1.89223 A14 2.03332 0.00000 0.00000 -0.00012 -0.00012 2.03320 D1 0.00048 -0.00001 0.00000 -0.00048 -0.00048 0.00000 D2 -3.14068 -0.00002 0.00000 -0.00092 -0.00092 -3.14159 D3 -0.00054 0.00001 0.00000 0.00054 0.00054 0.00000 D4 2.03012 -0.00001 0.00000 0.00030 0.00030 2.03041 D5 -2.03058 -0.00002 0.00000 0.00017 0.00017 -2.03041 D6 -3.14155 -0.00001 0.00000 -0.00005 -0.00005 3.14159 D7 -0.00054 0.00000 0.00000 0.00054 0.00054 0.00000 D8 -0.00023 0.00002 0.00000 0.00023 0.00023 0.00000 D9 3.14078 0.00002 0.00000 0.00081 0.00081 3.14159 D10 3.14127 0.00001 0.00000 0.00033 0.00033 -3.14159 D11 -0.00012 -0.00001 0.00000 0.00012 0.00012 0.00000 D12 0.00041 0.00000 0.00000 -0.00041 -0.00041 0.00000 D13 -2.02979 -0.00002 0.00000 -0.00062 -0.00062 -2.03041 D14 2.03097 -0.00002 0.00000 -0.00056 -0.00056 2.03041 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001206 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-9.257865D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4029 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4588 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0683 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.3455 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4029 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0684 -DE/DX = 0.0 ! ! R7 R(6,7) 1.4588 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0974 -DE/DX = 0.0001 ! ! R9 R(7,9) 1.0974 -DE/DX = 0.0 ! ! A1 A(4,1,7) 106.278 -DE/DX = 0.0 ! ! A2 A(3,2,4) 136.6833 -DE/DX = 0.0 ! ! A3 A(3,2,6) 112.7032 -DE/DX = 0.0 ! ! A4 A(4,2,6) 110.6134 -DE/DX = 0.0 ! ! A5 A(1,4,2) 110.616 -DE/DX = 0.0 ! ! A6 A(1,4,5) 112.7305 -DE/DX = 0.0 ! ! A7 A(2,4,5) 136.6535 -DE/DX = 0.0 ! ! A8 A(2,6,7) 106.2757 -DE/DX = 0.0 ! ! A9 A(1,7,6) 106.2168 -DE/DX = 0.0 ! ! A10 A(1,7,8) 108.3971 -DE/DX = 0.0 ! ! A11 A(1,7,9) 108.4346 -DE/DX = 0.0 ! ! A12 A(6,7,8) 108.4357 -DE/DX = 0.0 ! ! A13 A(6,7,9) 108.3899 -DE/DX = 0.0 ! ! A14 A(8,7,9) 116.5004 -DE/DX = 0.0 ! ! D1 D(7,1,4,2) 0.0276 -DE/DX = 0.0 ! ! D2 D(7,1,4,5) -179.9475 -DE/DX = 0.0 ! ! D3 D(4,1,7,6) -0.0307 -DE/DX = 0.0 ! ! D4 D(4,1,7,8) 116.3171 -DE/DX = 0.0 ! ! D5 D(4,1,7,9) -116.3435 -DE/DX = 0.0 ! ! D6 D(3,2,4,1) 180.0026 -DE/DX = 0.0 ! ! D7 D(3,2,4,5) -0.0309 -DE/DX = 0.0 ! ! D8 D(6,2,4,1) -0.0131 -DE/DX = 0.0 ! ! D9 D(6,2,4,5) 179.9534 -DE/DX = 0.0 ! ! D10 D(3,2,6,7) -180.0187 -DE/DX = 0.0 ! ! D11 D(4,2,6,7) -0.0071 -DE/DX = 0.0 ! ! D12 D(2,6,7,1) 0.0233 -DE/DX = 0.0 ! ! D13 D(2,6,7,8) -116.2984 -DE/DX = 0.0 ! ! D14 D(2,6,7,9) 116.3662 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C3H4O2|YRT13|16-Oct-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|O,-0.5903918287,2.0534885864,-0.1724723022|C,-2.3 82070811,3.4025277227,0.1059779551|H,-3.3092450912,3.9199948458,0.2232 547562|C,-1.9891614093,2.1322737445,-0.0999245082|H,-2.4629454489,1.18 22243293,-0.2201021199|O,-1.2716792187,4.2563663496,0.1849040178|C,-0. 0943189245,3.4132801116,0.0087561687|H,0.4972152862,3.4459046178,0.932 4573793|H,0.4176286862,3.7214763723,-0.9117146866||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.0880313|RMSD=6.612e-010|RMSF=3.618e-005|ZeroPoin t=0.0626873|Thermal=0.0669641|Dipole=-0.1488786,-0.0462219,0.0002336|D ipoleDeriv=-1.010702,0.3921937,0.0883546,-0.2527795,-0.445723,-0.00820 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6,-0.00006405,0.00034982,0.01528493,0.00522502,-0.00744156,-0.02146479 ,-0.04582274,0.04046989,-0.00073663,0.00635989,0.00223695,0.02972742,0 .06297789,0.00174309,0.00717907,0.00267989,0.00009138,0.00041541,-0.00 079310,0.00017132,-0.00019382,-0.00001642,0.00079392,-0.00125327,-0.00 005920,-0.00014007,0.00025366,0.00016626,0.01313272,-0.00450028,-0.003 65277,0.06740526,0.04224140,-0.16406562,0.00498629,0.00606171,-0.02084 938,-0.08818395,-0.05020382,0.18659009||-0.00000680,-0.00002183,0.0000 0839,-0.00004164,-0.00005631,-0.00003094,0.00005904,-0.00001482,0.0000 0271,0.00003965,0.00005970,-0.00000645,-0.00003115,-0.00001061,0.00002 318,-0.00002421,0.00005640,-0.00001174,0.00006783,-0.00000542,0.000038 23,-0.00002911,-0.00003361,-0.00005802,-0.00003361,0.00002651,0.000034 63|||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 16 16:22:58 2017.