Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10756. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2 _dioxole_reactant_opt.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; ----------------------------------- WLT_exercise 2_dioxole_reactant_opt ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.87541 1.77543 -0.0003 C -2.25369 1.71544 -0.0003 C -1.60827 3.88903 -0.00009 O -0.45361 3.10571 0. H -0.0694 1.04859 -0.00033 H -2.88024 0.82866 -0.00045 H -1.61667 4.50775 -0.87302 O -2.72836 3.08346 -0.00022 H -1.61684 4.5077 0.87288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3796 estimate D2E/DX2 ! ! R2 R(1,4) 1.3955 estimate D2E/DX2 ! ! R3 R(1,5) 1.0853 estimate D2E/DX2 ! ! R4 R(2,6) 1.0858 estimate D2E/DX2 ! ! R5 R(2,8) 1.448 estimate D2E/DX2 ! ! R6 R(3,4) 1.3953 estimate D2E/DX2 ! ! R7 R(3,7) 1.07 estimate D2E/DX2 ! ! R8 R(3,8) 1.3797 estimate D2E/DX2 ! ! R9 R(3,9) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.0851 estimate D2E/DX2 ! ! A2 A(2,1,5) 135.4644 estimate D2E/DX2 ! ! A3 A(4,1,5) 114.4505 estimate D2E/DX2 ! ! A4 A(1,2,6) 127.7352 estimate D2E/DX2 ! ! A5 A(1,2,8) 106.6433 estimate D2E/DX2 ! ! A6 A(6,2,8) 125.6215 estimate D2E/DX2 ! ! A7 A(4,3,7) 109.3401 estimate D2E/DX2 ! ! A8 A(4,3,8) 110.1235 estimate D2E/DX2 ! ! A9 A(4,3,9) 109.3401 estimate D2E/DX2 ! ! A10 A(7,3,8) 109.3401 estimate D2E/DX2 ! ! A11 A(7,3,9) 109.3413 estimate D2E/DX2 ! ! A12 A(8,3,9) 109.3401 estimate D2E/DX2 ! ! A13 A(1,4,3) 106.5602 estimate D2E/DX2 ! ! A14 A(2,8,3) 106.588 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -179.9973 estimate D2E/DX2 ! ! D2 D(4,1,2,8) 0.0097 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -0.0078 estimate D2E/DX2 ! ! D4 D(5,1,2,8) 179.9992 estimate D2E/DX2 ! ! D5 D(2,1,4,3) -0.0117 estimate D2E/DX2 ! ! D6 D(5,1,4,3) 179.9964 estimate D2E/DX2 ! ! D7 D(1,2,8,3) -0.0039 estimate D2E/DX2 ! ! D8 D(6,2,8,3) -179.997 estimate D2E/DX2 ! ! D9 D(7,3,4,1) -120.1499 estimate D2E/DX2 ! ! D10 D(8,3,4,1) 0.0092 estimate D2E/DX2 ! ! D11 D(9,3,4,1) 120.1683 estimate D2E/DX2 ! ! D12 D(4,3,8,2) -0.0034 estimate D2E/DX2 ! ! D13 D(7,3,8,2) 120.1558 estimate D2E/DX2 ! ! D14 D(9,3,8,2) -120.1625 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 6 0 -0.875414 1.775432 -0.000296 2 6 0 -2.253691 1.715439 -0.000298 3 6 0 -1.608271 3.889028 -0.000089 4 8 0 -0.453613 3.105710 -0.000001 5 1 0 -0.069398 1.048590 -0.000326 6 1 0 -2.880239 0.828658 -0.000451 7 1 0 -1.616668 4.507751 -0.873022 8 8 0 -2.728365 3.083458 -0.000221 9 1 0 -1.616836 4.507699 0.872879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379582 0.000000 3 C 2.237044 2.267390 0.000000 4 O 1.395549 2.274453 1.395286 0.000000 5 H 1.085339 2.283818 3.230513 2.092693 0.000000 6 H 2.217139 1.085791 3.314177 3.327685 2.819432 7 H 2.962545 2.994070 1.070000 2.020045 3.888628 8 O 2.268118 1.448030 1.379693 2.274861 3.348252 9 H 2.962671 2.994117 1.070000 2.020045 3.888764 6 7 8 9 6 H 0.000000 7 H 3.986693 0.000000 8 O 2.259910 2.006555 0.000000 9 H 3.986757 1.745901 2.006555 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.010408 0.660073 -0.000117 2 6 0 1.007862 -0.719506 -0.000119 3 6 0 -1.134236 0.023780 0.000090 4 8 0 -0.299383 1.141743 0.000178 5 1 0 1.773039 1.432313 -0.000147 6 1 0 1.865330 -1.385608 -0.000272 7 1 0 -1.752703 0.043438 -0.872843 8 8 0 -0.380268 -1.131679 -0.000043 9 1 0 -1.752659 0.043268 0.873058 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7237889 8.6506145 4.4613149 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 117.6608105518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721257407148E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9953 ********************************************************************** 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 -- -1.20857 -1.08934 -0.99081 -0.89123 -0.81693 Alpha occ. eigenvalues -- -0.66583 -0.64771 -0.59848 -0.58172 -0.51294 Alpha occ. eigenvalues -- -0.49569 -0.47117 -0.45356 -0.32339 Alpha virt. eigenvalues -- 0.01601 0.04847 0.07269 0.10612 0.14872 Alpha virt. eigenvalues -- 0.15673 0.18410 0.18931 0.19140 0.19232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.019862 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.029793 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.800240 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.381815 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.807672 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807812 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.881464 0.000000 0.000000 8 O 0.000000 6.389885 0.000000 9 H 0.000000 0.000000 0.881455 Mulliken charges: 1 1 C -0.019862 2 C -0.029793 3 C 0.199760 4 O -0.381815 5 H 0.192328 6 H 0.192188 7 H 0.118536 8 O -0.389885 9 H 0.118545 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.172465 2 C 0.162395 3 C 0.436840 4 O -0.381815 8 O -0.389885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9454 Y= 0.2060 Z= -0.0003 Tot= 0.9676 N-N= 1.176608105518D+02 E-N=-2.006684150146D+02 KE=-1.530271952077D+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 6 -0.029524070 -0.010146325 0.000012441 2 6 0.042374241 0.009725546 -0.000010729 3 6 0.003983302 0.050109347 0.000003958 4 8 0.042308653 -0.030382445 -0.000003480 5 1 -0.006388712 0.007681943 -0.000000632 6 1 -0.005931254 0.021278438 0.000003194 7 1 0.000579938 0.010255745 -0.020569321 8 8 -0.047980058 -0.068775476 -0.000005172 9 1 0.000577962 0.010253227 0.020569741 ------------------------------------------------------------------- Cartesian Forces: Max 0.068775476 RMS 0.024930891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053411220 RMS 0.016120519 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 --- 0.01697 0.01890 0.01944 0.02235 0.07432 Eigenvalues --- 0.10077 0.12220 0.12535 0.16000 0.16000 Eigenvalues --- 0.22576 0.23411 0.35304 0.35357 0.37095 Eigenvalues --- 0.37230 0.37230 0.42513 0.44532 0.47434 Eigenvalues --- 0.49011 RFO step: Lambda=-2.43277498D-02 EMin= 1.69691005D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03817171 RMS(Int)= 0.00145082 Iteration 2 RMS(Cart)= 0.00119623 RMS(Int)= 0.00018297 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00018296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60703 -0.02612 0.00000 -0.06175 -0.06194 2.54510 R2 2.63721 0.00398 0.00000 0.00554 0.00547 2.64267 R3 2.05099 -0.00989 0.00000 -0.02617 -0.02617 2.02483 R4 2.05185 -0.01396 0.00000 -0.03698 -0.03698 2.01487 R5 2.73638 -0.02457 0.00000 -0.06577 -0.06583 2.67055 R6 2.63671 0.04453 0.00000 0.10152 0.10166 2.73837 R7 2.02201 0.02271 0.00000 0.05725 0.05725 2.07926 R8 2.60724 0.05341 0.00000 0.11207 0.11223 2.71947 R9 2.02201 0.02271 0.00000 0.05725 0.05725 2.07925 A1 1.92135 0.01025 0.00000 0.01369 0.01349 1.93484 A2 2.36430 -0.00366 0.00000 0.00109 0.00119 2.36549 A3 1.99754 -0.00659 0.00000 -0.01478 -0.01468 1.98286 A4 2.22940 0.00684 0.00000 0.06816 0.06826 2.29766 A5 1.86128 0.02145 0.00000 0.05428 0.05409 1.91537 A6 2.19251 -0.02829 0.00000 -0.12244 -0.12235 2.07016 A7 1.90834 0.00391 0.00000 0.00108 0.00073 1.90907 A8 1.92202 -0.02106 0.00000 -0.05390 -0.05389 1.86813 A9 1.90834 0.00391 0.00000 0.00106 0.00071 1.90906 A10 1.90834 0.00513 0.00000 0.00929 0.00877 1.91711 A11 1.90837 0.00311 0.00000 0.03374 0.03347 1.94184 A12 1.90834 0.00514 0.00000 0.00931 0.00879 1.91713 A13 1.85983 -0.00703 0.00000 -0.00903 -0.00885 1.85097 A14 1.86031 -0.00360 0.00000 -0.00504 -0.00484 1.85547 D1 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D2 0.00017 0.00000 0.00000 -0.00011 -0.00011 0.00006 D3 -0.00014 0.00000 0.00000 0.00006 0.00006 -0.00007 D4 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D5 -0.00020 0.00000 0.00000 0.00010 0.00010 -0.00011 D6 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 D7 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00001 D8 -3.14154 0.00000 0.00000 -0.00001 0.00000 -3.14154 D9 -2.09701 0.00425 0.00000 0.02118 0.02095 -2.07606 D10 0.00016 0.00000 0.00000 -0.00005 -0.00005 0.00011 D11 2.09733 -0.00426 0.00000 -0.02127 -0.02104 2.07630 D12 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00008 D13 2.09711 -0.00500 0.00000 -0.02621 -0.02623 2.07088 D14 -2.09723 0.00500 0.00000 0.02618 0.02620 -2.07103 Item Value Threshold Converged? Maximum Force 0.053411 0.000450 NO RMS Force 0.016121 0.000300 NO Maximum Displacement 0.123069 0.001800 NO RMS Displacement 0.038410 0.001200 NO Predicted change in Energy=-1.299078D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871169 1.759194 -0.000268 2 6 0 -2.216984 1.707505 -0.000324 3 6 0 -1.614953 3.909311 -0.000090 4 8 0 -0.423765 3.084134 -0.000034 5 1 0 -0.078258 1.038509 -0.000293 6 1 0 -2.894415 0.884149 -0.000471 7 1 0 -1.628897 4.530348 -0.908257 8 8 0 -2.745047 3.018333 -0.000208 9 1 0 -1.629007 4.530281 0.908120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346807 0.000000 3 C 2.275130 2.282628 0.000000 4 O 1.398442 2.260696 1.449084 0.000000 5 H 1.071491 2.240916 3.256214 2.074598 0.000000 6 H 2.204365 1.066221 3.284605 3.308179 2.820384 7 H 3.012954 3.023017 1.100295 2.090155 3.927062 8 O 2.257620 1.413195 1.439081 2.322215 3.321365 9 H 3.013040 3.023087 1.100294 2.090142 3.927150 6 7 8 9 6 H 0.000000 7 H 3.964893 0.000000 8 O 2.139404 2.087231 0.000000 9 H 3.964981 1.816377 2.087245 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.010798 0.656234 -0.000086 2 6 0 0.999876 -0.690529 -0.000142 3 6 0 -1.171567 0.013193 0.000092 4 8 0 -0.291915 1.164739 0.000148 5 1 0 1.767559 1.414790 -0.000111 6 1 0 1.790854 -1.405498 -0.000289 7 1 0 -1.792581 0.028131 -0.908075 8 8 0 -0.334080 -1.157093 -0.000025 9 1 0 -1.792519 0.028018 0.908302 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6557604 8.4669601 4.4041836 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 117.1830984083 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_dioxole_reactant_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000004 0.000001 -0.003515 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.863294000313E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001561048 -0.002425247 0.000005485 2 6 0.006358112 0.002516507 -0.000003240 3 6 0.003142175 0.016254605 0.000001803 4 8 0.005797076 -0.001533334 -0.000003256 5 1 -0.000026028 0.001954541 -0.000000621 6 1 -0.006898574 0.005963377 0.000000917 7 1 -0.000071638 -0.003798153 -0.002820062 8 8 -0.009788955 -0.015133104 -0.000001054 9 1 -0.000073216 -0.003799193 0.002820028 ------------------------------------------------------------------- Cartesian Forces: Max 0.016254605 RMS 0.005516652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011045163 RMS 0.003410733 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= -1.42D-02 DEPred=-1.30D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 5.0454D-01 7.8933D-01 Trust test= 1.09D+00 RLast= 2.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01700 0.01898 0.02002 0.02240 0.07801 Eigenvalues --- 0.09810 0.11825 0.12128 0.14277 0.16005 Eigenvalues --- 0.22448 0.23497 0.35266 0.35420 0.35849 Eigenvalues --- 0.37230 0.37985 0.43996 0.44842 0.47256 Eigenvalues --- 0.49346 RFO step: Lambda=-1.77044855D-03 EMin= 1.70030474D-02 Quartic linear search produced a step of 0.23791. Iteration 1 RMS(Cart)= 0.02703957 RMS(Int)= 0.00081390 Iteration 2 RMS(Cart)= 0.00075134 RMS(Int)= 0.00011391 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54510 0.00316 -0.01474 0.01699 0.00218 2.54728 R2 2.64267 0.00178 0.00130 0.00362 0.00490 2.64758 R3 2.02483 -0.00133 -0.00623 0.00002 -0.00620 2.01862 R4 2.01487 -0.00022 -0.00880 0.00582 -0.00298 2.01189 R5 2.67055 -0.00770 -0.01566 -0.01423 -0.02992 2.64063 R6 2.73837 0.00509 0.02419 -0.00255 0.02169 2.76006 R7 2.07926 0.00018 0.01362 -0.00959 0.00403 2.08329 R8 2.71947 0.00924 0.02670 0.00455 0.03130 2.75077 R9 2.07925 0.00018 0.01362 -0.00959 0.00403 2.08328 A1 1.93484 -0.00017 0.00321 -0.00690 -0.00372 1.93112 A2 2.36549 0.00153 0.00028 0.01307 0.01337 2.37886 A3 1.98286 -0.00136 -0.00349 -0.00617 -0.00964 1.97321 A4 2.29766 0.00732 0.01624 0.05021 0.06647 2.36413 A5 1.91537 0.00372 0.01287 0.00534 0.01816 1.93353 A6 2.07016 -0.01105 -0.02911 -0.05555 -0.08463 1.98553 A7 1.90907 -0.00084 0.00017 -0.01170 -0.01180 1.89727 A8 1.86813 -0.00093 -0.01282 0.00491 -0.00805 1.86008 A9 1.90906 -0.00084 0.00017 -0.01169 -0.01179 1.89726 A10 1.91711 -0.00115 0.00209 -0.01646 -0.01467 1.90244 A11 1.94184 0.00468 0.00796 0.04955 0.05750 1.99934 A12 1.91713 -0.00115 0.00209 -0.01647 -0.01467 1.90246 A13 1.85097 -0.00166 -0.00211 -0.00100 -0.00298 1.84799 A14 1.85547 -0.00097 -0.00115 -0.00235 -0.00341 1.85206 D1 -3.14158 0.00000 -0.00001 -0.00003 -0.00003 3.14158 D2 0.00006 0.00000 -0.00003 -0.00007 -0.00010 -0.00004 D3 -0.00007 0.00000 0.00002 0.00005 0.00007 0.00000 D4 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D5 -0.00011 0.00000 0.00002 0.00007 0.00010 -0.00001 D6 3.14155 0.00000 0.00001 0.00002 0.00002 3.14157 D7 0.00001 0.00000 0.00002 0.00004 0.00006 0.00007 D8 -3.14154 0.00000 0.00000 -0.00001 0.00000 -3.14154 D9 -2.07606 0.00236 0.00498 0.02314 0.02795 -2.04811 D10 0.00011 0.00000 -0.00001 -0.00005 -0.00006 0.00005 D11 2.07630 -0.00236 -0.00500 -0.02324 -0.02807 2.04822 D12 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D13 2.07088 -0.00217 -0.00624 -0.02013 -0.02623 2.04466 D14 -2.07103 0.00217 0.00623 0.02014 0.02623 -2.04480 Item Value Threshold Converged? Maximum Force 0.011045 0.000450 NO RMS Force 0.003411 0.000300 NO Maximum Displacement 0.094447 0.001800 NO RMS Displacement 0.027095 0.001200 NO Predicted change in Energy=-1.330378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856595 1.758578 -0.000241 2 6 0 -2.203630 1.708581 -0.000341 3 6 0 -1.616705 3.912266 -0.000093 4 8 0 -0.411596 3.087066 -0.000076 5 1 0 -0.057492 1.049701 -0.000263 6 1 0 -2.934175 0.934129 -0.000481 7 1 0 -1.637325 4.507906 -0.927527 8 8 0 -2.747571 2.995727 -0.000202 9 1 0 -1.637406 4.507811 0.927398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347963 0.000000 3 C 2.283887 2.280507 0.000000 4 O 1.401037 2.260887 1.460563 0.000000 5 H 1.068210 2.245001 3.259666 2.067908 0.000000 6 H 2.235186 1.064646 3.256537 3.316405 2.879003 7 H 3.004697 3.002765 1.102427 2.093171 3.913422 8 O 2.259719 1.397361 1.455646 2.337761 3.320172 9 H 3.004739 3.002831 1.102425 2.093164 3.913464 6 7 8 9 6 H 0.000000 7 H 3.913198 0.000000 8 O 2.070026 2.092669 0.000000 9 H 3.913282 1.854925 2.092680 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.008987 0.665225 -0.000053 2 6 0 0.995690 -0.682672 -0.000153 3 6 0 -1.178012 0.007063 0.000095 4 8 0 -0.297145 1.172103 0.000112 5 1 0 1.754598 1.430167 -0.000075 6 1 0 1.734991 -1.448769 -0.000293 7 1 0 -1.773963 0.014429 -0.927339 8 8 0 -0.315573 -1.165586 -0.000014 9 1 0 -1.773871 0.014343 0.927586 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7159901 8.3505701 4.3932400 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 117.1088614107 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_dioxole_reactant_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000004 0.000002 -0.002269 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.878655008290E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001544731 -0.001033026 -0.000001680 2 6 0.005107329 -0.003136132 0.000002069 3 6 0.002125447 0.006549386 0.000000608 4 8 -0.002161540 0.001408388 -0.000000102 5 1 0.000212953 0.000209790 -0.000000041 6 1 -0.002377534 -0.000527611 0.000000101 7 1 -0.000071730 -0.002856954 0.000870405 8 8 -0.001217003 0.002243616 -0.000001171 9 1 -0.000073191 -0.002857456 -0.000870189 ------------------------------------------------------------------- Cartesian Forces: Max 0.006549386 RMS 0.002141557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003256302 RMS 0.001147602 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 1 2 3 DE= -1.54D-03 DEPred=-1.33D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 8.4853D-01 4.4190D-01 Trust test= 1.15D+00 RLast= 1.47D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01703 0.01897 0.02045 0.02246 0.07745 Eigenvalues --- 0.07997 0.11685 0.11993 0.13900 0.16005 Eigenvalues --- 0.22492 0.23950 0.35202 0.35451 0.37014 Eigenvalues --- 0.37230 0.40200 0.44399 0.46446 0.47375 Eigenvalues --- 0.50012 RFO step: Lambda=-2.06860089D-04 EMin= 1.70300024D-02 Quartic linear search produced a step of 0.11819. Iteration 1 RMS(Cart)= 0.00615872 RMS(Int)= 0.00006593 Iteration 2 RMS(Cart)= 0.00005625 RMS(Int)= 0.00003230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54728 -0.00152 0.00026 -0.00505 -0.00481 2.54247 R2 2.64758 0.00131 0.00058 0.00265 0.00323 2.65080 R3 2.01862 0.00002 -0.00073 -0.00014 -0.00087 2.01775 R4 2.01189 0.00202 -0.00035 0.00562 0.00527 2.01716 R5 2.64063 0.00326 -0.00354 0.00972 0.00617 2.64680 R6 2.76006 -0.00159 0.00256 -0.00277 -0.00020 2.75987 R7 2.08329 -0.00227 0.00048 -0.00568 -0.00521 2.07808 R8 2.75077 0.00052 0.00370 0.00199 0.00570 2.75647 R9 2.08328 -0.00227 0.00048 -0.00568 -0.00521 2.07807 A1 1.93112 -0.00030 -0.00044 -0.00132 -0.00176 1.92935 A2 2.37886 0.00045 0.00158 0.00221 0.00379 2.38265 A3 1.97321 -0.00015 -0.00114 -0.00089 -0.00203 1.97118 A4 2.36413 0.00175 0.00786 0.00872 0.01658 2.38071 A5 1.93353 -0.00075 0.00215 -0.00321 -0.00107 1.93246 A6 1.98553 -0.00100 -0.01000 -0.00551 -0.01551 1.97002 A7 1.89727 -0.00013 -0.00139 -0.00205 -0.00353 1.89374 A8 1.86008 -0.00101 -0.00095 -0.00683 -0.00782 1.85226 A9 1.89726 -0.00012 -0.00139 -0.00204 -0.00352 1.89375 A10 1.90244 -0.00043 -0.00173 -0.00452 -0.00632 1.89613 A11 1.99934 0.00192 0.00680 0.01826 0.02506 2.02440 A12 1.90246 -0.00043 -0.00173 -0.00453 -0.00633 1.89613 A13 1.84799 0.00159 -0.00035 0.00726 0.00694 1.85494 A14 1.85206 0.00047 -0.00040 0.00409 0.00371 1.85577 D1 3.14158 0.00000 0.00000 0.00003 0.00002 -3.14159 D2 -0.00004 0.00000 -0.00001 0.00006 0.00005 0.00001 D3 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 D4 3.14157 0.00000 0.00000 0.00002 0.00002 3.14158 D5 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00003 D6 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D7 0.00007 0.00000 0.00001 -0.00006 -0.00005 0.00001 D8 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D9 -2.04811 0.00111 0.00330 0.00999 0.01326 -2.03485 D10 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00004 D11 2.04822 -0.00111 -0.00332 -0.01001 -0.01329 2.03493 D12 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D13 2.04466 -0.00091 -0.00310 -0.00837 -0.01140 2.03325 D14 -2.04480 0.00091 0.00310 0.00843 0.01147 -2.03333 Item Value Threshold Converged? Maximum Force 0.003256 0.000450 NO RMS Force 0.001148 0.000300 NO Maximum Displacement 0.017892 0.001800 NO RMS Displacement 0.006152 0.001200 NO Predicted change in Energy=-1.216659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855157 1.757519 -0.000251 2 6 0 -2.199573 1.705572 -0.000330 3 6 0 -1.615980 3.918628 -0.000095 4 8 0 -0.413984 3.089080 -0.000076 5 1 0 -0.052646 1.053203 -0.000272 6 1 0 -2.943643 0.940214 -0.000452 7 1 0 -1.638014 4.501094 -0.932578 8 8 0 -2.745362 2.995484 -0.000230 9 1 0 -1.638137 4.500970 0.932461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345419 0.000000 3 C 2.291123 2.288711 0.000000 4 O 1.402743 2.258854 1.460460 0.000000 5 H 1.067748 2.243854 3.264150 2.067695 0.000000 6 H 2.242713 1.067433 3.260927 3.319157 2.893204 7 H 3.001550 2.999896 1.099671 2.088442 3.907754 8 O 2.259520 1.400628 1.458664 2.333256 3.320117 9 H 3.001588 2.999926 1.099669 2.088446 3.907796 6 7 8 9 6 H 0.000000 7 H 3.905559 0.000000 8 O 2.064812 2.088624 0.000000 9 H 3.905593 1.865039 2.088623 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009357 0.667837 -0.000058 2 6 0 1.000846 -0.677555 -0.000136 3 6 0 -1.183754 0.004881 0.000098 4 8 0 -0.301038 1.168391 0.000117 5 1 0 1.749018 1.437893 -0.000078 6 1 0 1.732001 -1.455261 -0.000258 7 1 0 -1.766621 0.009039 -0.932385 8 8 0 -0.312285 -1.164837 -0.000037 9 1 0 -1.766503 0.008911 0.932654 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6806049 8.3712355 4.3913680 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 117.0953631067 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_dioxole_reactant_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000002 0.000001 -0.001375 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880118647761E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051123 0.000353987 0.000001378 2 6 0.000449809 -0.001221093 -0.000000704 3 6 0.000893258 0.000664923 -0.000000216 4 8 -0.000570894 0.000907185 -0.000000659 5 1 0.000396921 0.000063729 -0.000000129 6 1 -0.000601855 -0.000275725 0.000000004 7 1 -0.000044382 -0.001132132 0.000677843 8 8 -0.000427876 0.001771471 -0.000000040 9 1 -0.000043857 -0.001132344 -0.000677477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771471 RMS 0.000655958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001184076 RMS 0.000490397 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.46D-04 DEPred=-1.22D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.69D-02 DXNew= 8.4853D-01 1.4056D-01 Trust test= 1.20D+00 RLast= 4.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01702 0.01895 0.02055 0.02248 0.06568 Eigenvalues --- 0.08111 0.11592 0.11909 0.14010 0.16078 Eigenvalues --- 0.22606 0.25494 0.35071 0.35378 0.36319 Eigenvalues --- 0.37130 0.37230 0.44002 0.45265 0.46853 Eigenvalues --- 0.51750 RFO step: Lambda=-2.38861677D-05 EMin= 1.70217490D-02 Quartic linear search produced a step of 0.26229. Iteration 1 RMS(Cart)= 0.00311946 RMS(Int)= 0.00000944 Iteration 2 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000621 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54247 0.00057 -0.00126 0.00186 0.00059 2.54307 R2 2.65080 0.00003 0.00085 -0.00049 0.00035 2.65115 R3 2.01775 0.00026 -0.00023 0.00079 0.00056 2.01831 R4 2.01716 0.00062 0.00138 0.00087 0.00226 2.01941 R5 2.64680 0.00118 0.00162 0.00230 0.00392 2.65072 R6 2.75987 -0.00118 -0.00005 -0.00237 -0.00242 2.75745 R7 2.07808 -0.00117 -0.00137 -0.00242 -0.00378 2.07429 R8 2.75647 -0.00039 0.00150 -0.00101 0.00049 2.75697 R9 2.07807 -0.00117 -0.00137 -0.00242 -0.00378 2.07429 A1 1.92935 0.00013 -0.00046 0.00161 0.00114 1.93050 A2 2.38265 0.00024 0.00099 0.00118 0.00218 2.38483 A3 1.97118 -0.00038 -0.00053 -0.00279 -0.00332 1.96786 A4 2.38071 0.00050 0.00435 0.00082 0.00517 2.38588 A5 1.93246 -0.00052 -0.00028 -0.00122 -0.00150 1.93095 A6 1.97002 0.00002 -0.00407 0.00040 -0.00367 1.96635 A7 1.89374 -0.00026 -0.00093 -0.00103 -0.00198 1.89176 A8 1.85226 0.00078 -0.00205 0.00372 0.00166 1.85392 A9 1.89375 -0.00026 -0.00092 -0.00104 -0.00198 1.89176 A10 1.89613 -0.00041 -0.00166 -0.00201 -0.00368 1.89244 A11 2.02440 0.00061 0.00657 0.00258 0.00916 2.03356 A12 1.89613 -0.00041 -0.00166 -0.00201 -0.00368 1.89244 A13 1.85494 -0.00003 0.00182 -0.00209 -0.00026 1.85468 A14 1.85577 -0.00036 0.00097 -0.00202 -0.00104 1.85473 D1 -3.14159 0.00000 0.00001 -0.00001 -0.00001 3.14159 D2 0.00001 0.00000 0.00001 -0.00004 -0.00002 -0.00001 D3 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D4 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00003 0.00000 -0.00001 0.00003 0.00003 -0.00001 D6 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D7 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 D8 -3.14157 0.00000 -0.00001 0.00001 0.00000 -3.14158 D9 -2.03485 0.00020 0.00348 0.00090 0.00437 -2.03048 D10 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D11 2.03493 -0.00020 -0.00349 -0.00094 -0.00442 2.03052 D12 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D13 2.03325 -0.00010 -0.00299 -0.00026 -0.00323 2.03002 D14 -2.03333 0.00010 0.00301 0.00026 0.00326 -2.03007 Item Value Threshold Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.009458 0.001800 NO RMS Displacement 0.003120 0.001200 NO Predicted change in Energy=-1.855255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855018 1.758781 -0.000243 2 6 0 -2.199685 1.705220 -0.000333 3 6 0 -1.615047 3.918989 -0.000097 4 8 0 -0.413850 3.090539 -0.000090 5 1 0 -0.049915 1.056980 -0.000261 6 1 0 -2.947630 0.941975 -0.000453 7 1 0 -1.637682 4.496106 -0.933532 8 8 0 -2.745879 2.997210 -0.000234 9 1 0 -1.637790 4.495965 0.933420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345733 0.000000 3 C 2.290009 2.289667 0.000000 4 O 1.402929 2.260158 1.459179 0.000000 5 H 1.068042 2.245378 3.262013 2.065867 0.000000 6 H 2.246374 1.068627 3.261654 3.322103 2.899996 7 H 2.996088 2.995956 1.097669 2.084394 3.901228 8 O 2.260324 1.402700 1.458923 2.333896 3.321553 9 H 2.996104 2.995978 1.097668 2.084394 3.901247 6 7 8 9 6 H 0.000000 7 H 3.901083 0.000000 8 O 2.065113 2.084667 0.000000 9 H 3.901108 1.866952 2.084667 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005609 0.672817 -0.000047 2 6 0 1.005212 -0.672916 -0.000137 3 6 0 -1.183336 0.000014 0.000099 4 8 0 -0.307390 1.167028 0.000106 5 1 0 1.739125 1.449134 -0.000065 6 1 0 1.737854 -1.450862 -0.000257 7 1 0 -1.760897 0.000536 -0.933336 8 8 0 -0.307639 -1.166868 -0.000037 9 1 0 -1.760760 0.000422 0.933617 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6854531 8.3640182 4.3908950 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 117.0975474969 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_dioxole_reactant_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000001 0.000001 -0.002406 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880308538552E-01 A.U. after 10 cycles NFock= 9 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 6 -0.000402900 0.000107216 -0.000000480 2 6 0.000100526 -0.000152725 0.000000666 3 6 0.000145296 -0.000085071 -0.000000141 4 8 -0.000299378 0.000049793 -0.000000026 5 1 0.000136531 -0.000070175 0.000000044 6 1 0.000143543 0.000025380 0.000000064 7 1 -0.000030401 -0.000054646 0.000097653 8 8 0.000237337 0.000234883 -0.000000514 9 1 -0.000030554 -0.000054654 -0.000097266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402900 RMS 0.000137551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299044 RMS 0.000094338 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.90D-05 DEPred=-1.86D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 8.4853D-01 5.1784D-02 Trust test= 1.02D+00 RLast= 1.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01703 0.01895 0.02057 0.02249 0.06525 Eigenvalues --- 0.08126 0.11570 0.11908 0.13927 0.15932 Eigenvalues --- 0.22352 0.26222 0.33201 0.35496 0.35800 Eigenvalues --- 0.37099 0.37230 0.43930 0.44674 0.46860 Eigenvalues --- 0.53240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.49353522D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02421 -0.02421 Iteration 1 RMS(Cart)= 0.00028291 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54307 -0.00030 0.00001 -0.00055 -0.00053 2.54254 R2 2.65115 -0.00005 0.00001 -0.00016 -0.00015 2.65100 R3 2.01831 0.00015 0.00001 0.00045 0.00046 2.01877 R4 2.01941 -0.00012 0.00005 -0.00038 -0.00033 2.01909 R5 2.65072 0.00010 0.00009 0.00026 0.00036 2.65108 R6 2.75745 -0.00027 -0.00006 -0.00065 -0.00071 2.75674 R7 2.07429 -0.00011 -0.00009 -0.00027 -0.00036 2.07393 R8 2.75697 -0.00021 0.00001 -0.00053 -0.00052 2.75645 R9 2.07429 -0.00011 -0.00009 -0.00027 -0.00036 2.07393 A1 1.93050 0.00000 0.00003 0.00004 0.00007 1.93057 A2 2.38483 0.00004 0.00005 0.00018 0.00023 2.38506 A3 1.96786 -0.00004 -0.00008 -0.00022 -0.00030 1.96756 A4 2.38588 -0.00004 0.00013 -0.00059 -0.00046 2.38542 A5 1.93095 -0.00009 -0.00004 -0.00035 -0.00039 1.93057 A6 1.96635 0.00013 -0.00009 0.00094 0.00085 1.96720 A7 1.89176 0.00004 -0.00005 0.00035 0.00030 1.89206 A8 1.85392 -0.00006 0.00004 -0.00020 -0.00016 1.85376 A9 1.89176 0.00004 -0.00005 0.00035 0.00030 1.89207 A10 1.89244 -0.00001 -0.00009 -0.00010 -0.00019 1.89225 A11 2.03356 -0.00001 0.00022 -0.00030 -0.00008 2.03348 A12 1.89244 -0.00001 -0.00009 -0.00010 -0.00019 1.89225 A13 1.85468 0.00009 -0.00001 0.00025 0.00024 1.85492 A14 1.85473 0.00006 -0.00003 0.00026 0.00023 1.85496 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D3 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D8 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D9 -2.03048 0.00002 0.00011 0.00004 0.00015 -2.03033 D10 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D11 2.03052 -0.00003 -0.00011 -0.00005 -0.00016 2.03036 D12 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D13 2.03002 0.00001 -0.00008 0.00027 0.00019 2.03020 D14 -2.03007 -0.00001 0.00008 -0.00025 -0.00017 -2.03023 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.000744 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-4.795553D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3457 -DE/DX = -0.0003 ! ! R2 R(1,4) 1.4029 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.068 -DE/DX = 0.0001 ! ! R4 R(2,6) 1.0686 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.4027 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4592 -DE/DX = -0.0003 ! ! R7 R(3,7) 1.0977 -DE/DX = -0.0001 ! ! R8 R(3,8) 1.4589 -DE/DX = -0.0002 ! ! R9 R(3,9) 1.0977 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 110.6094 -DE/DX = 0.0 ! ! A2 A(2,1,5) 136.6406 -DE/DX = 0.0 ! ! A3 A(4,1,5) 112.75 -DE/DX = 0.0 ! ! A4 A(1,2,6) 136.701 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.6354 -DE/DX = -0.0001 ! ! A6 A(6,2,8) 112.6636 -DE/DX = 0.0001 ! ! A7 A(4,3,7) 108.39 -DE/DX = 0.0 ! ! A8 A(4,3,8) 106.2219 -DE/DX = -0.0001 ! ! A9 A(4,3,9) 108.39 -DE/DX = 0.0 ! ! A10 A(7,3,8) 108.4289 -DE/DX = 0.0 ! ! A11 A(7,3,9) 116.5142 -DE/DX = 0.0 ! ! A12 A(8,3,9) 108.429 -DE/DX = 0.0 ! ! A13 A(1,4,3) 106.2652 -DE/DX = 0.0001 ! ! A14 A(2,8,3) 106.2682 -DE/DX = 0.0001 ! ! D1 D(4,1,2,6) -180.0001 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -0.0006 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.0002 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 179.9997 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.0003 -DE/DX = 0.0 ! ! D6 D(5,1,4,3) 179.9995 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 0.0013 -DE/DX = 0.0 ! ! D8 D(6,2,8,3) -179.9991 -DE/DX = 0.0 ! ! D9 D(7,3,4,1) -116.3379 -DE/DX = 0.0 ! ! D10 D(8,3,4,1) 0.0011 -DE/DX = 0.0 ! ! D11 D(9,3,4,1) 116.3402 -DE/DX = 0.0 ! ! D12 D(4,3,8,2) -0.0014 -DE/DX = 0.0 ! ! D13 D(7,3,8,2) 116.3114 -DE/DX = 0.0 ! ! D14 D(9,3,8,2) -116.3143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855018 1.758781 -0.000243 2 6 0 -2.199685 1.705220 -0.000333 3 6 0 -1.615047 3.918989 -0.000097 4 8 0 -0.413850 3.090539 -0.000090 5 1 0 -0.049915 1.056980 -0.000261 6 1 0 -2.947630 0.941975 -0.000453 7 1 0 -1.637682 4.496106 -0.933532 8 8 0 -2.745879 2.997210 -0.000234 9 1 0 -1.637790 4.495965 0.933420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345733 0.000000 3 C 2.290009 2.289667 0.000000 4 O 1.402929 2.260158 1.459179 0.000000 5 H 1.068042 2.245378 3.262013 2.065867 0.000000 6 H 2.246374 1.068627 3.261654 3.322103 2.899996 7 H 2.996088 2.995956 1.097669 2.084394 3.901228 8 O 2.260324 1.402700 1.458923 2.333896 3.321553 9 H 2.996104 2.995978 1.097668 2.084394 3.901247 6 7 8 9 6 H 0.000000 7 H 3.901083 0.000000 8 O 2.065113 2.084667 0.000000 9 H 3.901108 1.866952 2.084667 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005609 0.672817 -0.000047 2 6 0 1.005212 -0.672916 -0.000137 3 6 0 -1.183336 0.000014 0.000099 4 8 0 -0.307390 1.167028 0.000106 5 1 0 1.739125 1.449134 -0.000065 6 1 0 1.737854 -1.450862 -0.000257 7 1 0 -1.760897 0.000536 -0.933336 8 8 0 -0.307639 -1.166868 -0.000037 9 1 0 -1.760760 0.000422 0.933617 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6854531 8.3640182 4.3908950 ********************************************************************** 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 -- -1.18411 -1.07430 -0.98189 -0.88863 -0.81678 Alpha occ. eigenvalues -- -0.66269 -0.63572 -0.58500 -0.58041 -0.50990 Alpha occ. eigenvalues -- -0.49674 -0.47089 -0.46540 -0.32458 Alpha virt. eigenvalues -- 0.02395 0.04729 0.06919 0.09750 0.14991 Alpha virt. eigenvalues -- 0.16276 0.17391 0.18068 0.19878 0.20040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.028038 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028172 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801817 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.393287 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810846 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810693 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.866994 0.000000 0.000000 8 O 0.000000 6.393160 0.000000 9 H 0.000000 0.000000 0.866993 Mulliken charges: 1 1 C -0.028038 2 C -0.028172 3 C 0.198183 4 O -0.393287 5 H 0.189154 6 H 0.189307 7 H 0.133006 8 O -0.393160 9 H 0.133007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161116 2 C 0.161135 3 C 0.464195 4 O -0.393287 8 O -0.393160 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3939 Y= -0.0024 Z= -0.0001 Tot= 0.3940 N-N= 1.170975474969D+02 E-N=-1.997795458358D+02 KE=-1.523754062011D+01 1|1| IMPERIAL COLLEGE-CHWS-107|FOpt|RPM6|ZDO|C3H4O2|WLT113|15-Feb-2017 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||WLT_exer cise 2_dioxole_reactant_opt||0,1|C,-0.8550179552,1.7587805436,-0.00024 30409|C,-2.19968457,1.7052195026,-0.0003333254|C,-1.6150467921,3.91898 85127,-0.0000974405|O,-0.413849673,3.0905386864,-0.0000904208|H,-0.049 9152649,1.0569803852,-0.0002609524|H,-2.9476300862,0.9419752986,-0.000 4533925|H,-1.637681931,4.4961060542,-0.9335321822|O,-2.7458790419,2.99 72099598,-0.0002337299|H,-1.6377903057,4.4959652369,0.9334202845||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-0.0880309|RMSD=3.931e-009|RMSF=1.37 6e-004|Dipole=0.0052539,-0.154903,-0.0000332|PG=C01 [X(C3H4O2)]||@ DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 16:54:02 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_dioxole_reactant_opt.chk" ----------------------------------- WLT_exercise 2_dioxole_reactant_opt ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8550179552,1.7587805436,-0.0002430409 C,0,-2.19968457,1.7052195026,-0.0003333254 C,0,-1.6150467921,3.9189885127,-0.0000974405 O,0,-0.413849673,3.0905386864,-0.0000904208 H,0,-0.0499152649,1.0569803852,-0.0002609524 H,0,-2.9476300862,0.9419752986,-0.0004533925 H,0,-1.637681931,4.4961060542,-0.9335321822 O,0,-2.7458790419,2.9972099598,-0.0002337299 H,0,-1.6377903057,4.4959652369,0.9334202845 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3457 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4029 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.068 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0686 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4027 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4592 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0977 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4589 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.6094 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 136.6406 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 112.75 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 136.701 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.6354 calculate D2E/DX2 analytically ! ! A6 A(6,2,8) 112.6636 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 108.39 calculate D2E/DX2 analytically ! ! A8 A(4,3,8) 106.2219 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 108.39 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 108.4289 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 116.5142 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 108.429 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 106.2652 calculate D2E/DX2 analytically ! ! A14 A(2,8,3) 106.2682 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 179.9999 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -0.0006 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 0.0002 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 179.9997 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.0003 calculate D2E/DX2 analytically ! ! D6 D(5,1,4,3) 179.9995 calculate D2E/DX2 analytically ! ! D7 D(1,2,8,3) 0.0013 calculate D2E/DX2 analytically ! ! D8 D(6,2,8,3) -179.9991 calculate D2E/DX2 analytically ! ! D9 D(7,3,4,1) -116.3379 calculate D2E/DX2 analytically ! ! D10 D(8,3,4,1) 0.0011 calculate D2E/DX2 analytically ! ! D11 D(9,3,4,1) 116.3402 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,2) -0.0014 calculate D2E/DX2 analytically ! ! D13 D(7,3,8,2) 116.3114 calculate D2E/DX2 analytically ! ! D14 D(9,3,8,2) -116.3143 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855018 1.758781 -0.000243 2 6 0 -2.199685 1.705220 -0.000333 3 6 0 -1.615047 3.918989 -0.000097 4 8 0 -0.413850 3.090539 -0.000090 5 1 0 -0.049915 1.056980 -0.000261 6 1 0 -2.947630 0.941975 -0.000453 7 1 0 -1.637682 4.496106 -0.933532 8 8 0 -2.745879 2.997210 -0.000234 9 1 0 -1.637790 4.495965 0.933420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345733 0.000000 3 C 2.290009 2.289667 0.000000 4 O 1.402929 2.260158 1.459179 0.000000 5 H 1.068042 2.245378 3.262013 2.065867 0.000000 6 H 2.246374 1.068627 3.261654 3.322103 2.899996 7 H 2.996088 2.995956 1.097669 2.084394 3.901228 8 O 2.260324 1.402700 1.458923 2.333896 3.321553 9 H 2.996104 2.995978 1.097668 2.084394 3.901247 6 7 8 9 6 H 0.000000 7 H 3.901083 0.000000 8 O 2.065113 2.084667 0.000000 9 H 3.901108 1.866952 2.084667 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005609 0.672817 -0.000047 2 6 0 1.005212 -0.672916 -0.000137 3 6 0 -1.183336 0.000014 0.000099 4 8 0 -0.307390 1.167028 0.000106 5 1 0 1.739125 1.449134 -0.000065 6 1 0 1.737854 -1.450862 -0.000257 7 1 0 -1.760897 0.000536 -0.933336 8 8 0 -0.307639 -1.166868 -0.000037 9 1 0 -1.760760 0.000422 0.933617 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6854531 8.3640182 4.3908950 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 117.0975474969 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_dioxole_reactant_opt.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=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880308538561E-01 A.U. after 2 cycles NFock= 1 Conv=0.39D-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=8.77D-03 Max=4.06D-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=5.30D-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=6.43D-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=4.93D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.23D-10 Max=4.30D-09 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 30.40 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 -- -1.18411 -1.07430 -0.98189 -0.88863 -0.81678 Alpha occ. eigenvalues -- -0.66269 -0.63572 -0.58500 -0.58041 -0.50990 Alpha occ. eigenvalues -- -0.49674 -0.47089 -0.46540 -0.32458 Alpha virt. eigenvalues -- 0.02395 0.04729 0.06919 0.09750 0.14991 Alpha virt. eigenvalues -- 0.16276 0.17391 0.18068 0.19878 0.20040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.028038 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028172 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801817 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.393287 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810846 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810693 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.866994 0.000000 0.000000 8 O 0.000000 6.393160 0.000000 9 H 0.000000 0.000000 0.866993 Mulliken charges: 1 1 C -0.028038 2 C -0.028172 3 C 0.198183 4 O -0.393287 5 H 0.189154 6 H 0.189307 7 H 0.133006 8 O -0.393160 9 H 0.133007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161116 2 C 0.161135 3 C 0.464195 4 O -0.393287 8 O -0.393160 APT charges: 1 1 C 0.081399 2 C 0.081487 3 C 0.360960 4 O -0.592785 5 H 0.236717 6 H 0.236862 7 H 0.094112 8 O -0.592862 9 H 0.094115 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.318115 2 C 0.318349 3 C 0.549187 4 O -0.592785 8 O -0.592862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3939 Y= -0.0024 Z= -0.0001 Tot= 0.3940 N-N= 1.170975474969D+02 E-N=-1.997795458323D+02 KE=-1.523754061927D+01 Exact polarizability: 32.810 0.001 47.228 -0.002 0.002 11.155 Approx polarizability: 25.495 0.003 38.727 -0.002 0.002 6.711 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 --- -0.0478 -0.0314 -0.0005 7.3874 11.2776 16.6406 Low frequencies --- 216.4478 404.9195 695.1029 Diagonal vibrational polarizability: 4.3756732 5.1837593 21.4129813 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 -- 216.4449 404.9195 695.1029 Red. masses -- 2.8382 2.8970 6.8772 Frc consts -- 0.0783 0.2799 1.9578 IR Inten -- 31.3073 0.0001 0.7746 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.24 -0.20 0.02 0.00 2 6 0.00 0.00 0.11 0.00 0.00 -0.24 -0.20 -0.02 0.00 3 6 0.00 0.00 0.20 0.00 0.00 0.00 0.28 0.00 0.00 4 8 0.00 0.00 -0.20 0.00 0.00 -0.15 0.01 0.37 0.00 5 1 0.00 0.00 0.21 0.00 0.00 0.65 0.20 -0.34 0.00 6 1 0.00 0.00 0.21 0.00 0.00 -0.65 0.20 0.34 0.00 7 1 -0.41 0.00 0.46 0.00 -0.06 0.00 0.36 0.00 -0.03 8 8 0.00 0.00 -0.20 0.00 0.00 0.15 0.01 -0.37 0.00 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 -- 793.2448 797.7893 825.9475 Red. masses -- 1.5057 8.3795 1.1870 Frc consts -- 0.5582 3.1423 0.4771 IR Inten -- 0.0585 5.3751 81.0787 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.28 0.33 0.00 0.00 0.00 0.08 2 6 0.00 0.00 -0.15 -0.28 0.33 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 4 8 0.00 0.00 -0.01 0.23 -0.17 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.71 0.31 0.30 0.00 0.00 0.00 -0.68 6 1 0.00 0.00 0.67 -0.31 0.30 0.00 0.00 0.00 -0.72 7 1 0.00 0.01 0.00 0.00 0.10 0.00 -0.01 0.00 -0.01 8 8 0.00 0.00 0.01 -0.23 -0.17 0.00 0.00 0.00 -0.02 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 -- 977.0142 988.1704 1023.5996 Red. masses -- 2.3345 1.4890 1.0388 Frc consts -- 1.3129 0.8567 0.6413 IR Inten -- 78.1708 2.8728 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.24 0.00 0.00 0.00 0.19 0.00 0.00 0.00 4 8 0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 5 1 -0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.41 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.36 0.00 0.64 0.00 -0.27 0.00 -0.71 0.00 8 8 -0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 9 1 0.00 0.36 0.00 -0.64 0.00 -0.27 0.00 0.71 0.00 10 11 12 A A A Frequencies -- 1045.5250 1047.3220 1121.1166 Red. masses -- 2.1482 6.1512 2.4248 Frc consts -- 1.3836 3.9753 1.7957 IR Inten -- 27.5009 58.8294 2.0623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.34 -0.01 0.00 0.16 0.01 0.00 2 6 -0.03 -0.02 0.00 -0.34 0.00 0.00 0.16 -0.01 0.00 3 6 0.28 0.00 0.00 -0.01 0.26 0.00 -0.12 0.00 0.00 4 8 -0.07 -0.07 0.00 -0.24 -0.06 0.00 -0.04 0.15 0.00 5 1 -0.45 0.42 0.00 0.39 -0.15 0.00 -0.38 0.53 0.00 6 1 -0.46 -0.43 0.00 -0.36 -0.13 0.00 -0.37 -0.53 0.00 7 1 0.24 -0.01 -0.02 -0.01 -0.36 0.00 -0.14 0.00 0.04 8 8 -0.07 0.07 0.00 0.24 -0.07 0.00 -0.04 -0.15 0.00 9 1 0.24 -0.01 0.02 -0.01 -0.36 0.00 -0.14 0.00 -0.04 13 14 15 A A A Frequencies -- 1181.2272 1197.7557 1284.6899 Red. masses -- 3.2897 1.2763 1.1298 Frc consts -- 2.7045 1.0788 1.0986 IR Inten -- 145.5416 2.6500 3.3385 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.00 0.07 -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 6 0.15 0.00 0.00 0.00 -0.01 0.00 0.09 0.00 0.00 4 8 -0.21 0.00 0.00 0.04 0.05 0.00 0.03 0.00 0.00 5 1 0.52 -0.36 0.00 -0.40 0.39 0.00 -0.04 0.02 0.00 6 1 0.51 0.35 0.00 0.40 0.40 0.00 -0.04 -0.02 0.00 7 1 -0.10 0.01 0.11 0.00 -0.42 0.00 -0.57 0.00 0.41 8 8 -0.21 0.00 0.00 -0.04 0.05 0.00 0.03 0.00 0.00 9 1 -0.10 0.01 -0.11 0.00 -0.42 0.00 -0.57 0.00 -0.41 16 17 18 A A A Frequencies -- 1307.1365 1697.8235 2658.7924 Red. masses -- 1.6732 7.5879 1.0966 Frc consts -- 1.6844 12.8871 4.5672 IR Inten -- 27.2756 18.5632 39.1235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 0.00 -0.02 0.55 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 6 0.00 0.15 0.00 -0.03 0.00 0.00 0.00 0.00 -0.09 4 8 0.06 -0.05 0.00 0.01 -0.02 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 1 -0.19 -0.19 0.00 0.38 -0.24 0.00 0.00 0.00 0.00 7 1 0.00 -0.63 0.00 -0.02 0.00 -0.02 0.40 0.00 0.58 8 8 -0.06 -0.05 0.00 0.01 0.02 0.00 0.00 0.00 0.00 9 1 0.00 -0.63 0.00 -0.02 0.00 0.02 -0.40 0.00 0.58 19 20 21 A A A Frequencies -- 2696.1904 2770.8395 2784.6890 Red. masses -- 1.0398 1.0758 1.0952 Frc consts -- 4.4533 4.8663 5.0039 IR Inten -- 32.7780 236.2918 131.6752 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.04 -0.05 0.00 2 6 0.00 0.00 0.00 0.04 -0.05 0.00 -0.04 0.05 0.00 3 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.02 0.00 0.46 0.48 0.00 0.52 0.53 0.00 6 1 0.02 -0.02 0.00 -0.52 0.54 0.00 0.46 -0.47 0.00 7 1 0.37 0.00 0.60 0.00 0.00 0.00 -0.01 0.00 -0.02 8 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 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 -- 207.78895 215.77442 411.01899 X 0.00126 1.00000 0.00009 Y 1.00000 -0.00126 -0.00006 Z 0.00006 -0.00009 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41684 0.40141 0.21073 Rotational constants (GHZ): 8.68545 8.36402 4.39089 Zero-point vibrational energy 164578.3 (Joules/Mol) 39.33515 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 311.42 582.59 1000.10 1141.30 1147.84 (Kelvin) 1188.35 1405.70 1421.76 1472.73 1504.28 1506.86 1613.03 1699.52 1723.30 1848.38 1880.68 2442.79 3825.40 3879.21 3986.62 4006.54 Zero-point correction= 0.062685 (Hartree/Particle) Thermal correction to Energy= 0.066959 Thermal correction to Enthalpy= 0.067904 Thermal correction to Gibbs Free Energy= 0.035754 Sum of electronic and zero-point Energies= -0.025346 Sum of electronic and thermal Energies= -0.021072 Sum of electronic and thermal Enthalpies= -0.020127 Sum of electronic and thermal Free Energies= -0.052277 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.018 14.831 67.665 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.425 Vibrational 40.240 8.869 4.500 Vibration 1 0.645 1.816 1.989 Vibration 2 0.770 1.460 0.945 Q Log10(Q) Ln(Q) Total Bot 0.358464D-16 -16.445554 -37.867288 Total V=0 0.243938D+13 12.387280 28.522765 Vib (Bot) 0.307052D-28 -28.512788 -65.653120 Vib (Bot) 1 0.915228D+00 -0.038471 -0.088582 Vib (Bot) 2 0.438587D+00 -0.357945 -0.824198 Vib (V=0) 0.208952D+01 0.320046 0.736933 Vib (V=0) 1 0.154290D+01 0.188338 0.433664 Vib (V=0) 2 0.116510D+01 0.066363 0.152807 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485947D+05 4.686589 10.791269 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000402900 0.000107216 -0.000000479 2 6 0.000100526 -0.000152725 0.000000666 3 6 0.000145296 -0.000085071 -0.000000141 4 8 -0.000299379 0.000049792 -0.000000026 5 1 0.000136531 -0.000070175 0.000000044 6 1 0.000143543 0.000025380 0.000000063 7 1 -0.000030401 -0.000054646 0.000097653 8 8 0.000237338 0.000234883 -0.000000514 9 1 -0.000030554 -0.000054654 -0.000097266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402900 RMS 0.000137551 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000299044 RMS 0.000094338 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 0.02379 0.02707 0.05652 Eigenvalues --- 0.07574 0.07800 0.08288 0.08820 0.09274 Eigenvalues --- 0.18554 0.23959 0.25088 0.25614 0.26994 Eigenvalues --- 0.27867 0.30393 0.33085 0.34813 0.43305 Eigenvalues --- 0.68922 Angle between quadratic step and forces= 37.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031633 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54307 -0.00030 0.00000 -0.00040 -0.00040 2.54266 R2 2.65115 -0.00005 0.00000 -0.00004 -0.00004 2.65111 R3 2.01831 0.00015 0.00000 0.00061 0.00061 2.01892 R4 2.01941 -0.00012 0.00000 -0.00050 -0.00050 2.01892 R5 2.65072 0.00010 0.00000 0.00039 0.00039 2.65111 R6 2.75745 -0.00027 0.00000 -0.00090 -0.00090 2.75655 R7 2.07429 -0.00011 0.00000 -0.00032 -0.00032 2.07398 R8 2.75697 -0.00021 0.00000 -0.00042 -0.00042 2.75655 R9 2.07429 -0.00011 0.00000 -0.00031 -0.00031 2.07398 A1 1.93050 0.00000 0.00000 0.00003 0.00003 1.93053 A2 2.38483 0.00004 0.00000 0.00058 0.00058 2.38541 A3 1.96786 -0.00004 0.00000 -0.00061 -0.00061 1.96725 A4 2.38588 -0.00004 0.00000 -0.00047 -0.00047 2.38541 A5 1.93095 -0.00009 0.00000 -0.00042 -0.00042 1.93053 A6 1.96635 0.00013 0.00000 0.00089 0.00089 1.96725 A7 1.89176 0.00004 0.00000 0.00046 0.00046 1.89223 A8 1.85392 -0.00006 0.00000 -0.00013 -0.00013 1.85380 A9 1.89176 0.00004 0.00000 0.00046 0.00046 1.89223 A10 1.89244 -0.00001 0.00000 -0.00021 -0.00021 1.89223 A11 2.03356 -0.00001 0.00000 -0.00036 -0.00036 2.03320 A12 1.89244 -0.00001 0.00000 -0.00022 -0.00022 1.89223 A13 1.85468 0.00009 0.00000 0.00029 0.00029 1.85496 A14 1.85473 0.00006 0.00000 0.00023 0.00023 1.85496 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 -3.14158 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D9 -2.03048 0.00002 0.00000 0.00007 0.00007 -2.03041 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 2.03052 -0.00003 0.00000 -0.00011 -0.00011 2.03041 D12 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D13 2.03002 0.00001 0.00000 0.00040 0.00040 2.03041 D14 -2.03007 -0.00001 0.00000 -0.00034 -0.00034 -2.03041 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.000818 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-5.186464D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3457 -DE/DX = -0.0003 ! ! R2 R(1,4) 1.4029 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.068 -DE/DX = 0.0001 ! ! R4 R(2,6) 1.0686 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.4027 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4592 -DE/DX = -0.0003 ! ! R7 R(3,7) 1.0977 -DE/DX = -0.0001 ! ! R8 R(3,8) 1.4589 -DE/DX = -0.0002 ! ! R9 R(3,9) 1.0977 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 110.6094 -DE/DX = 0.0 ! ! A2 A(2,1,5) 136.6406 -DE/DX = 0.0 ! ! A3 A(4,1,5) 112.75 -DE/DX = 0.0 ! ! A4 A(1,2,6) 136.701 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.6354 -DE/DX = -0.0001 ! ! A6 A(6,2,8) 112.6636 -DE/DX = 0.0001 ! ! A7 A(4,3,7) 108.39 -DE/DX = 0.0 ! ! A8 A(4,3,8) 106.2219 -DE/DX = -0.0001 ! ! A9 A(4,3,9) 108.39 -DE/DX = 0.0 ! ! A10 A(7,3,8) 108.4289 -DE/DX = 0.0 ! ! A11 A(7,3,9) 116.5142 -DE/DX = 0.0 ! ! A12 A(8,3,9) 108.429 -DE/DX = 0.0 ! ! A13 A(1,4,3) 106.2652 -DE/DX = 0.0001 ! ! A14 A(2,8,3) 106.2682 -DE/DX = 0.0001 ! ! D1 D(4,1,2,6) 179.9999 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -0.0006 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.0002 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 179.9997 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.0003 -DE/DX = 0.0 ! ! D6 D(5,1,4,3) 179.9995 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 0.0013 -DE/DX = 0.0 ! ! D8 D(6,2,8,3) -179.9991 -DE/DX = 0.0 ! ! D9 D(7,3,4,1) -116.3379 -DE/DX = 0.0 ! ! D10 D(8,3,4,1) 0.0011 -DE/DX = 0.0 ! ! D11 D(9,3,4,1) 116.3402 -DE/DX = 0.0 ! ! D12 D(4,3,8,2) -0.0014 -DE/DX = 0.0 ! ! D13 D(7,3,8,2) 116.3114 -DE/DX = 0.0 ! ! D14 D(9,3,8,2) -116.3143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RPM6|ZDO|C3H4O2|WLT113|15-Feb-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||WLT _exercise 2_dioxole_reactant_opt||0,1|C,-0.8550179552,1.7587805436,-0. 0002430409|C,-2.19968457,1.7052195026,-0.0003333254|C,-1.6150467921,3. 9189885127,-0.0000974405|O,-0.413849673,3.0905386864,-0.0000904208|H,- 0.0499152649,1.0569803852,-0.0002609524|H,-2.9476300862,0.9419752986,- 0.0004533925|H,-1.637681931,4.4961060542,-0.9335321822|O,-2.7458790419 ,2.9972099598,-0.0002337299|H,-1.6377903057,4.4959652369,0.9334202845| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0880309|RMSD=3.867e-010|RMSF =1.376e-004|ZeroPoint=0.0626846|Thermal=0.0669593|Dipole=0.0052539,-0. 154903,-0.0000332|DipoleDeriv=-0.0346285,0.504547,0.0000539,0.7656387, 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THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 16:54:08 2017.