Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12820. 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 02-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxol e_Distort_+_Optimisation_DFT.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 C -0.98788 0.66413 0.06736 H -1.78193 1.39363 0.13454 C -0.98761 -0.66447 0.06684 H -1.78139 -1.39426 0.13389 O 0.30961 -1.15688 -0.12741 O 0.30917 1.15699 -0.12778 C 1.15116 0.00021 0.12758 H 1.51094 0.00053 1.22412 H 2.04807 0.00005 -0.57953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 estimate D2E/DX2 ! ! R2 R(1,3) 1.3286 estimate D2E/DX2 ! ! R3 R(1,6) 1.4012 estimate D2E/DX2 ! ! R4 R(3,4) 1.0804 estimate D2E/DX2 ! ! R5 R(3,5) 1.4011 estimate D2E/DX2 ! ! R6 R(5,7) 1.4533 estimate D2E/DX2 ! ! R7 R(6,7) 1.4534 estimate D2E/DX2 ! ! R8 R(7,8) 1.154 estimate D2E/DX2 ! ! R9 R(7,9) 1.1421 estimate D2E/DX2 ! ! A1 A(2,1,3) 132.486 estimate D2E/DX2 ! ! A2 A(2,1,6) 116.8402 estimate D2E/DX2 ! ! A3 A(3,1,6) 110.579 estimate D2E/DX2 ! ! A4 A(1,3,4) 132.4802 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.591 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.8383 estimate D2E/DX2 ! ! A7 A(3,5,7) 103.4147 estimate D2E/DX2 ! ! A8 A(1,6,7) 103.4059 estimate D2E/DX2 ! ! A9 A(5,7,6) 105.5099 estimate D2E/DX2 ! ! A10 A(5,7,8) 110.3317 estimate D2E/DX2 ! ! A11 A(5,7,9) 110.2426 estimate D2E/DX2 ! ! A12 A(6,7,8) 110.3245 estimate D2E/DX2 ! ! A13 A(6,7,9) 110.26 estimate D2E/DX2 ! ! A14 A(8,7,9) 110.0868 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0325 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 176.3073 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -176.2844 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0554 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 167.576 estimate D2E/DX2 ! ! D6 D(3,1,6,7) -15.521 estimate D2E/DX2 ! ! D7 D(1,3,5,7) 15.4367 estimate D2E/DX2 ! ! D8 D(4,3,5,7) -167.588 estimate D2E/DX2 ! ! D9 D(3,5,7,6) -24.3666 estimate D2E/DX2 ! ! D10 D(3,5,7,8) 94.7929 estimate D2E/DX2 ! ! D11 D(3,5,7,9) -143.4028 estimate D2E/DX2 ! ! D12 D(1,6,7,5) 24.3962 estimate D2E/DX2 ! ! D13 D(1,6,7,8) -94.768 estimate D2E/DX2 ! ! D14 D(1,6,7,9) 143.4209 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.987882 0.664131 0.067363 2 1 0 -1.781925 1.393633 0.134536 3 6 0 -0.987612 -0.664473 0.066837 4 1 0 -1.781387 -1.394264 0.133888 5 8 0 0.309613 -1.156881 -0.127408 6 8 0 0.309173 1.156988 -0.127779 7 6 0 1.151162 0.000210 0.127582 8 1 0 1.510940 0.000527 1.224116 9 1 0 2.048072 0.000051 -0.579529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080366 0.000000 3 C 1.328604 2.207106 0.000000 4 H 2.207049 2.787897 1.080356 0.000000 5 O 2.244441 3.308817 1.401067 2.120591 0.000000 6 O 1.401192 2.120731 2.244381 3.308746 2.313869 7 C 2.240519 3.247257 2.240502 3.247221 1.453301 8 H 2.832412 3.737765 2.832716 3.738109 2.146951 9 H 3.174348 4.137733 3.174076 4.137370 2.136620 6 7 8 9 6 O 0.000000 7 C 1.453372 0.000000 8 H 2.146920 1.154048 0.000000 9 H 2.136902 1.142127 1.881926 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988478 -0.664093 0.044477 2 1 0 1.783262 -1.393564 0.102608 3 6 0 0.988151 0.664511 0.043955 4 1 0 1.782609 1.394333 0.101967 5 8 0 -0.311220 1.156869 -0.135511 6 8 0 -0.310696 -1.157000 -0.135888 7 6 0 -1.149768 -0.000254 0.129041 8 1 0 -1.497041 -0.000585 1.229599 9 1 0 -2.054668 -0.000129 -0.567815 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7111187 8.4202312 4.4863617 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.7786630973 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.26D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.106076214 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17880 -19.17878 -10.30581 -10.23680 -10.23588 Alpha occ. eigenvalues -- -1.09846 -1.00596 -0.76453 -0.64702 -0.60656 Alpha occ. eigenvalues -- -0.53514 -0.49495 -0.44903 -0.43836 -0.38792 Alpha occ. eigenvalues -- -0.36818 -0.34956 -0.32983 -0.20170 Alpha virt. eigenvalues -- 0.03382 0.10726 0.10729 0.12483 0.13334 Alpha virt. eigenvalues -- 0.15090 0.16155 0.18547 0.31700 0.38834 Alpha virt. eigenvalues -- 0.48233 0.51688 0.53395 0.53657 0.57770 Alpha virt. eigenvalues -- 0.60420 0.62408 0.66865 0.72240 0.78150 Alpha virt. eigenvalues -- 0.81187 0.82772 0.86817 0.88186 0.95321 Alpha virt. eigenvalues -- 1.00761 1.03585 1.05520 1.06361 1.16000 Alpha virt. eigenvalues -- 1.20542 1.26476 1.38913 1.42914 1.48785 Alpha virt. eigenvalues -- 1.52511 1.56907 1.67651 1.71612 1.82494 Alpha virt. eigenvalues -- 1.90311 1.90886 1.92915 1.95501 2.03622 Alpha virt. eigenvalues -- 2.11917 2.16872 2.23754 2.27047 2.36899 Alpha virt. eigenvalues -- 2.38672 2.49859 2.53373 2.66492 2.70563 Alpha virt. eigenvalues -- 2.72234 2.84965 2.89311 3.09308 3.86887 Alpha virt. eigenvalues -- 4.01806 4.13865 4.27676 4.33338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.830607 0.371883 0.621323 -0.041877 -0.044983 0.245751 2 H 0.371883 0.528842 -0.041869 0.000935 0.002599 -0.034307 3 C 0.621323 -0.041869 4.830349 0.371864 0.245841 -0.044995 4 H -0.041877 0.000935 0.371864 0.528879 -0.034325 0.002601 5 O -0.044983 0.002599 0.245841 -0.034325 8.170421 -0.044657 6 O 0.245751 -0.034307 -0.044995 0.002601 -0.044657 8.170443 7 C -0.058028 0.005982 -0.058069 0.005986 0.255916 0.255972 8 H 0.007320 0.000010 0.007351 0.000012 -0.050304 -0.050287 9 H 0.004047 -0.000166 0.004033 -0.000166 -0.027874 -0.027862 7 8 9 1 C -0.058028 0.007320 0.004047 2 H 0.005982 0.000010 -0.000166 3 C -0.058069 0.007351 0.004033 4 H 0.005986 0.000012 -0.000166 5 O 0.255916 -0.050304 -0.027874 6 O 0.255972 -0.050287 -0.027862 7 C 4.697575 0.338057 0.363495 8 H 0.338057 0.675799 -0.058740 9 H 0.363495 -0.058740 0.582144 Mulliken charges: 1 1 C 0.063956 2 H 0.166090 3 C 0.064174 4 H 0.166091 5 O -0.472635 6 O -0.472660 7 C 0.193113 8 H 0.130782 9 H 0.161089 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230046 3 C 0.230264 5 O -0.472635 6 O -0.472660 7 C 0.484984 Electronic spatial extent (au): = 300.9818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5869 Y= 0.0007 Z= 0.5699 Tot= 0.8181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7777 YY= -31.0222 ZZ= -29.7370 XY= 0.0015 XZ= 0.0764 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0679 YY= -3.1766 ZZ= -1.8913 XY= 0.0015 XZ= 0.0764 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3299 YYY= 0.0050 ZZZ= -1.0595 XYY= 6.5671 XXY= -0.0025 XXZ= -0.4057 XZZ= -3.0900 YZZ= 0.0000 YYZ= 0.4499 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.5426 YYYY= -156.4109 ZZZZ= -37.3281 XXXY= -0.0058 XXXZ= 4.1035 YYYX= 0.0037 YYYZ= -0.0011 ZZZX= -0.3324 ZZZY= 0.0009 XXYY= -47.6349 XXZZ= -37.5551 YYZZ= -32.9026 XXYZ= -0.0017 YYXZ= 0.1867 ZZXY= -0.0004 N-N= 1.757786630973D+02 E-N=-9.764065067196D+02 KE= 2.645244911473D+02 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 0.006978560 0.003925564 -0.002031039 2 1 0.001185942 -0.000689896 -0.000059533 3 6 0.006937488 -0.003919129 -0.001883154 4 1 0.001180584 0.000680601 -0.000049402 5 8 0.006556606 0.013510569 0.007890135 6 8 0.006589143 -0.013544897 0.007976336 7 6 0.006207795 0.000030079 -0.003255563 8 1 -0.011019636 -0.000018907 -0.025150595 9 1 -0.024616482 0.000026016 0.016562815 ------------------------------------------------------------------- Cartesian Forces: Max 0.025150595 RMS 0.009429499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029585627 RMS 0.008402056 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 --- 0.01341 0.02212 0.02510 0.02798 0.07680 Eigenvalues --- 0.09935 0.11403 0.11693 0.15968 0.15980 Eigenvalues --- 0.22062 0.23091 0.28348 0.29422 0.35521 Eigenvalues --- 0.35950 0.35951 0.36464 0.42565 0.44921 Eigenvalues --- 0.56843 RFO step: Lambda=-8.47377739D-03 EMin= 1.34075642D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03466878 RMS(Int)= 0.00043940 Iteration 2 RMS(Cart)= 0.00034125 RMS(Int)= 0.00017129 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00017129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04159 -0.00134 0.00000 -0.00364 -0.00364 2.03795 R2 2.51070 0.00050 0.00000 0.00207 0.00200 2.51270 R3 2.64787 -0.00879 0.00000 -0.01842 -0.01845 2.62942 R4 2.04158 -0.00133 0.00000 -0.00361 -0.00361 2.03796 R5 2.64763 -0.00877 0.00000 -0.01837 -0.01839 2.62924 R6 2.74634 -0.01812 0.00000 -0.04843 -0.04838 2.69796 R7 2.74647 -0.01819 0.00000 -0.04859 -0.04854 2.69794 R8 2.18083 -0.02733 0.00000 -0.09362 -0.09362 2.08722 R9 2.15831 -0.02959 0.00000 -0.09774 -0.09774 2.06057 A1 2.31232 0.00113 0.00000 0.00215 0.00229 2.31461 A2 2.03925 0.00043 0.00000 -0.00164 -0.00149 2.03775 A3 1.92997 -0.00150 0.00000 0.00022 -0.00016 1.92981 A4 2.31222 0.00114 0.00000 0.00221 0.00236 2.31457 A5 1.93018 -0.00153 0.00000 0.00002 -0.00035 1.92983 A6 2.03921 0.00044 0.00000 -0.00161 -0.00145 2.03776 A7 1.80493 -0.00270 0.00000 -0.00812 -0.00843 1.79650 A8 1.80477 -0.00269 0.00000 -0.00798 -0.00830 1.79647 A9 1.84149 0.00946 0.00000 0.04028 0.04032 1.88181 A10 1.92565 -0.00341 0.00000 -0.02189 -0.02182 1.90384 A11 1.92410 -0.00260 0.00000 -0.00621 -0.00618 1.91791 A12 1.92553 -0.00338 0.00000 -0.02168 -0.02160 1.90392 A13 1.92440 -0.00264 0.00000 -0.00658 -0.00656 1.91784 A14 1.92138 0.00267 0.00000 0.01626 0.01618 1.93756 D1 -0.00057 0.00001 0.00000 0.00037 0.00037 -0.00020 D2 3.07714 0.00110 0.00000 0.01295 0.01283 3.08997 D3 -3.07674 -0.00113 0.00000 -0.01377 -0.01365 -3.09039 D4 0.00097 -0.00004 0.00000 -0.00119 -0.00119 -0.00022 D5 2.92475 0.00130 0.00000 0.02124 0.02110 2.94585 D6 -0.27089 0.00229 0.00000 0.03307 0.03279 -0.23810 D7 0.26942 -0.00223 0.00000 -0.03125 -0.03098 0.23844 D8 -2.92496 -0.00129 0.00000 -0.02071 -0.02057 -2.94553 D9 -0.42528 0.00061 0.00000 0.04032 0.04068 -0.38460 D10 1.65445 0.00029 0.00000 0.02640 0.02631 1.68076 D11 -2.50285 -0.00034 0.00000 0.02818 0.02823 -2.47462 D12 0.42579 -0.00063 0.00000 -0.04097 -0.04133 0.38447 D13 -1.65401 -0.00029 0.00000 -0.02691 -0.02682 -1.68083 D14 2.50317 0.00035 0.00000 -0.02857 -0.02863 2.47453 Item Value Threshold Converged? Maximum Force 0.029586 0.000450 NO RMS Force 0.008402 0.000300 NO Maximum Displacement 0.127528 0.001800 NO RMS Displacement 0.034757 0.001200 NO Predicted change in Energy=-4.391929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967453 0.664666 0.065735 2 1 0 -1.758854 1.394714 0.126889 3 6 0 -0.967187 -0.664999 0.065743 4 1 0 -1.758311 -1.395342 0.127067 5 8 0 0.324748 -1.153614 -0.101516 6 8 0 0.324422 1.153801 -0.101256 7 6 0 1.134537 0.000192 0.124990 8 1 0 1.477665 0.000069 1.174847 9 1 0 1.980587 0.000435 -0.562893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078437 0.000000 3 C 1.329665 2.207463 0.000000 4 H 2.207453 2.790056 1.078443 0.000000 5 O 2.236940 3.299628 1.391336 2.109459 0.000000 6 O 1.391432 2.109533 2.237001 3.299703 2.307415 7 C 2.205312 3.211917 2.205274 3.211867 1.427701 8 H 2.765939 3.676725 2.765813 3.676487 2.071063 9 H 3.086635 4.050091 3.086641 4.050135 2.070387 6 7 8 9 6 O 0.000000 7 C 1.427686 0.000000 8 H 2.071112 1.104507 0.000000 9 H 2.070324 1.090405 1.809052 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976340 -0.665031 0.036537 2 1 0 1.767965 -1.395389 0.090702 3 6 0 0.976587 0.664633 0.036628 4 1 0 1.768501 1.394667 0.091054 5 8 0 -0.316576 1.153757 -0.119263 6 8 0 -0.317139 -1.153657 -0.119146 7 6 0 -1.124793 0.000249 0.114267 8 1 0 -1.458698 0.000437 1.167094 9 1 0 -1.976844 0.000376 -0.566167 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0230568 8.4999563 4.5622522 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.7555401764 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxole_Distort_+_Optimisation_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000660 0.000219 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110343267 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0087 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 -0.000333745 0.002656373 -0.000247243 2 1 -0.000425728 -0.000316836 -0.000118891 3 6 -0.000379617 -0.002633164 -0.000266058 4 1 -0.000426637 0.000320617 -0.000131227 5 8 -0.001151392 0.003514554 0.000310288 6 8 -0.001216875 -0.003538893 0.000296385 7 6 0.003080445 -0.000002188 0.001370846 8 1 0.000174247 0.000005788 -0.000013806 9 1 0.000679301 -0.000006251 -0.001200293 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538893 RMS 0.001441998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003220671 RMS 0.001034265 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= -4.27D-03 DEPred=-4.39D-03 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 5.0454D-01 5.7265D-01 Trust test= 9.72D-01 RLast= 1.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01294 0.02202 0.02508 0.02797 0.07493 Eigenvalues --- 0.09836 0.11658 0.11966 0.15980 0.15989 Eigenvalues --- 0.22160 0.23328 0.28532 0.31228 0.35082 Eigenvalues --- 0.35951 0.35960 0.36582 0.42648 0.44941 Eigenvalues --- 0.56840 RFO step: Lambda=-1.90476441D-04 EMin= 1.29423764D-02 Quartic linear search produced a step of -0.02906. Iteration 1 RMS(Cart)= 0.01097213 RMS(Int)= 0.00007894 Iteration 2 RMS(Cart)= 0.00008621 RMS(Int)= 0.00003060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03795 0.00009 0.00011 0.00007 0.00017 2.03812 R2 2.51270 0.00057 -0.00006 0.00078 0.00072 2.51342 R3 2.62942 0.00004 0.00054 -0.00094 -0.00041 2.62902 R4 2.03796 0.00009 0.00011 0.00006 0.00016 2.03813 R5 2.62924 0.00009 0.00053 -0.00081 -0.00028 2.62897 R6 2.69796 -0.00031 0.00141 -0.00286 -0.00145 2.69651 R7 2.69794 -0.00030 0.00141 -0.00285 -0.00144 2.69650 R8 2.08722 0.00004 0.00272 -0.00457 -0.00185 2.08537 R9 2.06057 0.00128 0.00284 -0.00067 0.00217 2.06274 A1 2.31461 0.00010 -0.00007 -0.00095 -0.00101 2.31360 A2 2.03775 0.00115 0.00004 0.00514 0.00519 2.04294 A3 1.92981 -0.00126 0.00000 -0.00432 -0.00433 1.92548 A4 2.31457 0.00010 -0.00007 -0.00098 -0.00104 2.31354 A5 1.92983 -0.00126 0.00001 -0.00429 -0.00429 1.92554 A6 2.03776 0.00115 0.00004 0.00515 0.00520 2.04296 A7 1.79650 0.00288 0.00024 0.01366 0.01389 1.81038 A8 1.79647 0.00290 0.00024 0.01368 0.01391 1.81038 A9 1.88181 -0.00322 -0.00117 -0.01032 -0.01155 1.87026 A10 1.90384 0.00079 0.00063 0.00309 0.00375 1.90759 A11 1.91791 0.00072 0.00018 -0.00045 -0.00030 1.91761 A12 1.90392 0.00077 0.00063 0.00301 0.00366 1.90758 A13 1.91784 0.00073 0.00019 -0.00036 -0.00021 1.91764 A14 1.93756 0.00011 -0.00047 0.00465 0.00417 1.94173 D1 -0.00020 0.00000 -0.00001 0.00002 0.00001 -0.00019 D2 3.08997 -0.00028 -0.00037 -0.00276 -0.00309 3.08688 D3 -3.09039 0.00029 0.00040 0.00315 0.00350 -3.08689 D4 -0.00022 0.00001 0.00003 0.00036 0.00040 0.00018 D5 2.94585 -0.00001 -0.00061 0.01216 0.01160 2.95744 D6 -0.23810 -0.00027 -0.00095 0.00943 0.00856 -0.22954 D7 0.23844 0.00025 0.00090 -0.00999 -0.00917 0.22927 D8 -2.94553 0.00000 0.00060 -0.01243 -0.01189 -2.95742 D9 -0.38460 0.00028 -0.00118 0.01850 0.01728 -0.36732 D10 1.68076 -0.00019 -0.00076 0.01795 0.01716 1.69792 D11 -2.47462 0.00091 -0.00082 0.02540 0.02456 -2.45006 D12 0.38447 -0.00026 0.00120 -0.01829 -0.01705 0.36742 D13 -1.68083 0.00019 0.00078 -0.01779 -0.01699 -1.69782 D14 2.47453 -0.00091 0.00083 -0.02524 -0.02439 2.45014 Item Value Threshold Converged? Maximum Force 0.003221 0.000450 NO RMS Force 0.001034 0.000300 NO Maximum Displacement 0.038089 0.001800 NO RMS Displacement 0.010941 0.001200 NO Predicted change in Energy=-9.596094D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972019 0.664848 0.066194 2 1 0 -1.764912 1.394160 0.117644 3 6 0 -0.971772 -0.665195 0.066048 4 1 0 -1.764429 -1.394768 0.117493 5 8 0 0.323593 -1.148166 -0.089430 6 8 0 0.323193 1.148266 -0.089414 7 6 0 1.141729 0.000195 0.129783 8 1 0 1.497820 0.000253 1.174281 9 1 0 1.976952 0.000329 -0.572993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078528 0.000000 3 C 1.330043 2.207414 0.000000 4 H 2.207388 2.788928 1.078530 0.000000 5 O 2.233797 3.296688 1.391189 2.112691 0.000000 6 O 1.391216 2.112704 2.233774 3.296665 2.296433 7 C 2.216696 3.223639 2.216686 3.223636 1.426932 8 H 2.787409 3.702010 2.787452 3.702048 2.072352 9 H 3.089753 4.052319 3.089704 4.052283 2.070380 6 7 8 9 6 O 0.000000 7 C 1.426926 0.000000 8 H 2.072344 1.103530 0.000000 9 H 2.070393 1.091555 1.811777 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980192 -0.664983 0.035995 2 1 0 1.773214 -1.394401 0.083825 3 6 0 0.980121 0.665061 0.035894 4 1 0 1.773100 1.394527 0.083768 5 8 0 -0.315872 1.148208 -0.113693 6 8 0 -0.315776 -1.148224 -0.113753 7 6 0 -1.133158 -0.000052 0.109190 8 1 0 -1.484509 -0.000098 1.155292 9 1 0 -1.971558 -0.000053 -0.589792 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9570563 8.5660188 4.5594415 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.7523045770 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxole_Distort_+_Optimisation_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000009 0.001086 -0.000130 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110440092 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0088 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 0.000839526 0.000643614 -0.000277410 2 1 0.000135846 0.000033321 -0.000044851 3 6 0.000819613 -0.000644721 -0.000247661 4 1 0.000138565 -0.000035241 -0.000045964 5 8 -0.000656566 -0.000486887 0.000388384 6 8 -0.000656804 0.000486873 0.000401240 7 6 -0.001674452 0.000002783 -0.000095208 8 1 0.000594511 -0.000001951 0.000389446 9 1 0.000459762 0.000002208 -0.000467976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001674452 RMS 0.000536990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000914912 RMS 0.000350790 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.68D-05 DEPred=-9.60D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-02 DXNew= 8.4853D-01 1.7740D-01 Trust test= 1.01D+00 RLast= 5.91D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00934 0.02191 0.02511 0.02796 0.07509 Eigenvalues --- 0.10158 0.11573 0.11888 0.15977 0.16129 Eigenvalues --- 0.22188 0.28512 0.29674 0.30517 0.35215 Eigenvalues --- 0.35951 0.36013 0.36576 0.42669 0.47240 Eigenvalues --- 0.57097 RFO step: Lambda=-3.41104627D-05 EMin= 9.34167335D-03 Quartic linear search produced a step of -0.00483. Iteration 1 RMS(Cart)= 0.00768115 RMS(Int)= 0.00004583 Iteration 2 RMS(Cart)= 0.00005031 RMS(Int)= 0.00001482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03812 -0.00008 0.00000 -0.00019 -0.00019 2.03793 R2 2.51342 0.00074 0.00000 0.00129 0.00129 2.51471 R3 2.62902 -0.00091 0.00000 -0.00212 -0.00212 2.62690 R4 2.03813 -0.00008 0.00000 -0.00019 -0.00019 2.03794 R5 2.62897 -0.00091 0.00000 -0.00209 -0.00208 2.62688 R6 2.69651 0.00015 0.00001 0.00020 0.00020 2.69671 R7 2.69650 0.00015 0.00001 0.00019 0.00019 2.69669 R8 2.08537 0.00056 0.00001 0.00156 0.00157 2.08694 R9 2.06274 0.00065 -0.00001 0.00259 0.00258 2.06531 A1 2.31360 0.00001 0.00000 -0.00020 -0.00018 2.31341 A2 2.04294 -0.00023 -0.00003 -0.00053 -0.00055 2.04239 A3 1.92548 0.00022 0.00002 0.00079 0.00079 1.92627 A4 2.31354 0.00002 0.00001 -0.00016 -0.00015 2.31339 A5 1.92554 0.00021 0.00002 0.00074 0.00074 1.92628 A6 2.04296 -0.00023 -0.00003 -0.00053 -0.00055 2.04241 A7 1.81038 -0.00049 -0.00007 0.00198 0.00186 1.81225 A8 1.81038 -0.00049 -0.00007 0.00199 0.00188 1.81226 A9 1.87026 0.00059 0.00006 0.00205 0.00206 1.87232 A10 1.90759 0.00000 -0.00002 0.00177 0.00176 1.90935 A11 1.91761 -0.00019 0.00000 -0.00182 -0.00181 1.91580 A12 1.90758 0.00000 -0.00002 0.00179 0.00178 1.90936 A13 1.91764 -0.00019 0.00000 -0.00184 -0.00183 1.91581 A14 1.94173 -0.00018 -0.00002 -0.00177 -0.00179 1.93994 D1 -0.00019 0.00000 0.00000 0.00013 0.00013 -0.00006 D2 3.08688 0.00003 0.00001 0.00109 0.00111 3.08798 D3 -3.08689 -0.00003 -0.00002 -0.00117 -0.00119 -3.08808 D4 0.00018 -0.00001 0.00000 -0.00020 -0.00021 -0.00003 D5 2.95744 0.00009 -0.00006 0.00936 0.00930 2.96675 D6 -0.22954 0.00013 -0.00004 0.01043 0.01039 -0.21915 D7 0.22927 -0.00012 0.00004 -0.01012 -0.01008 0.21919 D8 -2.95742 -0.00009 0.00006 -0.00931 -0.00926 -2.96668 D9 -0.36732 0.00007 -0.00008 0.01645 0.01637 -0.35095 D10 1.69792 0.00041 -0.00008 0.02069 0.02061 1.71852 D11 -2.45006 0.00006 -0.00012 0.01847 0.01836 -2.43170 D12 0.36742 -0.00008 0.00008 -0.01656 -0.01648 0.35094 D13 -1.69782 -0.00041 0.00008 -0.02079 -0.02071 -1.71853 D14 2.45014 -0.00006 0.00012 -0.01857 -0.01846 2.43168 Item Value Threshold Converged? Maximum Force 0.000915 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.025680 0.001800 NO RMS Displacement 0.007679 0.001200 NO Predicted change in Energy=-1.715820D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972885 0.665191 0.065245 2 1 0 -1.766188 1.394299 0.110844 3 6 0 -0.972647 -0.665536 0.065197 4 1 0 -1.765704 -1.394913 0.110797 5 8 0 0.322595 -1.149111 -0.079179 6 8 0 0.322201 1.149229 -0.079061 7 6 0 1.141515 0.000195 0.132718 8 1 0 1.511409 0.000197 1.173291 9 1 0 1.969857 0.000370 -0.580246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078428 0.000000 3 C 1.330728 2.207875 0.000000 4 H 2.207865 2.789212 1.078429 0.000000 5 O 2.234014 3.296673 1.390086 2.111279 0.000000 6 O 1.390096 2.111278 2.234014 3.296673 2.298340 7 C 2.217534 3.224708 2.217529 3.224706 1.427037 8 H 2.800304 3.716848 2.800287 3.716813 2.074337 9 H 3.085186 4.047058 3.085183 4.047069 2.070229 6 7 8 9 6 O 0.000000 7 C 1.427027 0.000000 8 H 2.074338 1.104361 0.000000 9 H 2.070225 1.092918 1.812475 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980263 -0.665370 0.034599 2 1 0 1.773477 -1.394623 0.079407 3 6 0 0.980265 0.665358 0.034610 4 1 0 1.773497 1.394589 0.079482 5 8 0 -0.315027 1.149173 -0.108504 6 8 0 -0.315049 -1.149168 -0.108487 7 6 0 -1.133951 0.000005 0.104128 8 1 0 -1.502848 0.000025 1.145055 9 1 0 -1.962976 0.000011 -0.608042 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9603082 8.5620811 4.5546721 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.7346770207 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxole_Distort_+_Optimisation_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000797 0.000025 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110464548 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0088 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 0.000219773 -0.000396469 -0.000159369 2 1 0.000054634 0.000045155 -0.000005846 3 6 0.000211561 0.000398382 -0.000160569 4 1 0.000055648 -0.000045852 -0.000008724 5 8 -0.000311202 -0.000397455 0.000349132 6 8 -0.000317414 0.000399204 0.000345173 7 6 -0.000162126 -0.000003787 -0.000394417 8 1 0.000175559 0.000000776 -0.000113789 9 1 0.000073567 0.000000046 0.000148407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399204 RMS 0.000234087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223126 RMS 0.000131647 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.45D-05 DEPred=-1.72D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 5.00D-02 DXNew= 8.4853D-01 1.5013D-01 Trust test= 1.43D+00 RLast= 5.00D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00437 0.02189 0.02514 0.02796 0.08189 Eigenvalues --- 0.10001 0.11592 0.11908 0.15978 0.16113 Eigenvalues --- 0.22217 0.28576 0.29580 0.32417 0.35951 Eigenvalues --- 0.35963 0.36021 0.36604 0.42708 0.46080 Eigenvalues --- 0.61099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.42972831D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78415 -0.78415 Iteration 1 RMS(Cart)= 0.00996441 RMS(Int)= 0.00008454 Iteration 2 RMS(Cart)= 0.00008579 RMS(Int)= 0.00004653 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03793 -0.00001 -0.00015 0.00007 -0.00008 2.03785 R2 2.51471 -0.00021 0.00101 -0.00128 -0.00025 2.51447 R3 2.62690 -0.00022 -0.00166 -0.00010 -0.00175 2.62515 R4 2.03794 -0.00001 -0.00015 0.00007 -0.00008 2.03785 R5 2.62688 -0.00022 -0.00163 -0.00007 -0.00170 2.62518 R6 2.69671 0.00021 0.00016 0.00086 0.00100 2.69771 R7 2.69669 0.00021 0.00015 0.00088 0.00102 2.69770 R8 2.08694 -0.00005 0.00123 -0.00137 -0.00014 2.08680 R9 2.06531 -0.00004 0.00202 -0.00101 0.00101 2.06633 A1 2.31341 -0.00001 -0.00014 -0.00010 -0.00022 2.31319 A2 2.04239 -0.00016 -0.00043 -0.00044 -0.00084 2.04155 A3 1.92627 0.00018 0.00062 0.00063 0.00119 1.92746 A4 2.31339 -0.00001 -0.00012 -0.00010 -0.00019 2.31319 A5 1.92628 0.00018 0.00058 0.00065 0.00118 1.92746 A6 2.04241 -0.00016 -0.00043 -0.00045 -0.00085 2.04156 A7 1.81225 -0.00020 0.00146 0.00192 0.00324 1.81548 A8 1.81226 -0.00020 0.00147 0.00190 0.00323 1.81549 A9 1.87232 0.00011 0.00161 0.00026 0.00173 1.87404 A10 1.90935 -0.00004 0.00138 -0.00099 0.00042 1.90977 A11 1.91580 0.00008 -0.00142 0.00203 0.00065 1.91645 A12 1.90936 -0.00005 0.00139 -0.00104 0.00038 1.90975 A13 1.91581 0.00008 -0.00143 0.00206 0.00066 1.91647 A14 1.93994 -0.00018 -0.00140 -0.00225 -0.00365 1.93628 D1 -0.00006 0.00000 0.00010 -0.00003 0.00007 0.00000 D2 3.08798 0.00005 0.00087 0.00246 0.00334 3.09132 D3 -3.08808 -0.00005 -0.00093 -0.00220 -0.00314 -3.09121 D4 -0.00003 0.00000 -0.00016 0.00030 0.00013 0.00010 D5 2.96675 0.00006 0.00730 0.00553 0.01284 2.97959 D6 -0.21915 0.00011 0.00815 0.00733 0.01550 -0.20365 D7 0.21919 -0.00011 -0.00790 -0.00778 -0.01570 0.20349 D8 -2.96668 -0.00006 -0.00726 -0.00571 -0.01299 -2.97967 D9 -0.35095 0.00018 0.01284 0.01252 0.02536 -0.32559 D10 1.71852 0.00016 0.01616 0.01089 0.02703 1.74555 D11 -2.43170 -0.00004 0.01440 0.00876 0.02318 -2.40852 D12 0.35094 -0.00018 -0.01293 -0.01235 -0.02528 0.32566 D13 -1.71853 -0.00016 -0.01624 -0.01075 -0.02698 -1.74551 D14 2.43168 0.00004 -0.01448 -0.00862 -0.02311 2.40857 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.032676 0.001800 NO RMS Displacement 0.009954 0.001200 NO Predicted change in Energy=-1.148268D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974557 0.665125 0.063804 2 1 0 -1.768353 1.394038 0.102380 3 6 0 -0.974338 -0.665473 0.063717 4 1 0 -1.767891 -1.394655 0.102195 5 8 0 0.321158 -1.150282 -0.064690 6 8 0 0.320747 1.150376 -0.064673 7 6 0 1.142360 0.000193 0.135254 8 1 0 1.528701 0.000268 1.169755 9 1 0 1.962328 0.000332 -0.588135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078386 0.000000 3 C 1.330598 2.207610 0.000000 4 H 2.207610 2.788693 1.078384 0.000000 5 O 2.234075 3.296595 1.389186 2.109904 0.000000 6 O 1.389168 2.109885 2.234063 3.296579 2.300659 7 C 2.220039 3.227403 2.220054 3.227422 1.427566 8 H 2.816285 3.735298 2.816333 3.735373 2.075037 9 H 3.080952 4.041932 3.080944 4.041915 2.071557 6 7 8 9 6 O 0.000000 7 C 1.427564 0.000000 8 H 2.075022 1.104288 0.000000 9 H 2.071570 1.093453 1.810583 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980945 -0.665282 0.032369 2 1 0 1.774484 -1.394319 0.073779 3 6 0 0.980931 0.665316 0.032318 4 1 0 1.774453 1.394374 0.073671 5 8 0 -0.314020 1.150328 -0.100734 6 8 0 -0.313963 -1.150330 -0.100780 7 6 0 -1.136113 -0.000026 0.096222 8 1 0 -1.526172 -0.000069 1.129327 9 1 0 -1.953474 -0.000018 -0.630111 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9561031 8.5623659 4.5468089 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6975467555 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxole_Distort_+_Optimisation_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000995 -0.000013 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110477768 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0088 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 -0.000175689 -0.000586613 -0.000026825 2 1 0.000026499 0.000045268 0.000001973 3 6 -0.000164168 0.000582802 -0.000014108 4 1 0.000027149 -0.000046521 0.000004900 5 8 0.000114579 -0.000309715 -0.000015020 6 8 0.000129047 0.000315041 -0.000007756 7 6 0.000158476 -0.000000206 0.000138807 8 1 0.000010692 -0.000001948 -0.000133950 9 1 -0.000126584 0.000001893 0.000051978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586613 RMS 0.000197634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356410 RMS 0.000095498 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= -1.32D-05 DEPred=-1.15D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-02 DXNew= 8.4853D-01 2.0578D-01 Trust test= 1.15D+00 RLast= 6.86D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00343 0.02184 0.02512 0.02796 0.08169 Eigenvalues --- 0.09947 0.11610 0.11932 0.15980 0.16083 Eigenvalues --- 0.22259 0.28533 0.29296 0.32223 0.35678 Eigenvalues --- 0.35951 0.36064 0.36641 0.42766 0.47486 Eigenvalues --- 0.63671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.81611663D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21523 -0.20459 -0.01064 Iteration 1 RMS(Cart)= 0.00295606 RMS(Int)= 0.00001235 Iteration 2 RMS(Cart)= 0.00000746 RMS(Int)= 0.00001053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03785 0.00001 -0.00002 0.00004 0.00002 2.03787 R2 2.51447 -0.00036 -0.00004 -0.00065 -0.00068 2.51378 R3 2.62515 0.00020 -0.00040 0.00054 0.00014 2.62529 R4 2.03785 0.00001 -0.00002 0.00004 0.00002 2.03787 R5 2.62518 0.00019 -0.00039 0.00050 0.00012 2.62530 R6 2.69771 0.00012 0.00022 0.00034 0.00056 2.69827 R7 2.69770 0.00012 0.00022 0.00034 0.00056 2.69826 R8 2.08680 -0.00012 -0.00001 -0.00043 -0.00044 2.08636 R9 2.06633 -0.00013 0.00025 -0.00038 -0.00013 2.06619 A1 2.31319 0.00001 -0.00005 0.00018 0.00014 2.31333 A2 2.04155 -0.00010 -0.00019 -0.00039 -0.00057 2.04098 A3 1.92746 0.00009 0.00026 0.00023 0.00048 1.92794 A4 2.31319 0.00001 -0.00004 0.00019 0.00015 2.31334 A5 1.92746 0.00009 0.00026 0.00022 0.00047 1.92792 A6 2.04156 -0.00010 -0.00019 -0.00040 -0.00058 2.04098 A7 1.81548 -0.00011 0.00072 -0.00010 0.00058 1.81607 A8 1.81549 -0.00011 0.00072 -0.00009 0.00059 1.81607 A9 1.87404 0.00003 0.00039 0.00016 0.00052 1.87457 A10 1.90977 0.00001 0.00011 0.00052 0.00063 1.91040 A11 1.91645 -0.00003 0.00012 -0.00069 -0.00056 1.91589 A12 1.90975 0.00002 0.00010 0.00056 0.00067 1.91041 A13 1.91647 -0.00003 0.00012 -0.00073 -0.00060 1.91587 A14 1.93628 -0.00001 -0.00081 0.00019 -0.00061 1.93567 D1 0.00000 0.00000 0.00002 0.00004 0.00006 0.00006 D2 3.09132 0.00000 0.00073 0.00027 0.00100 3.09232 D3 -3.09121 -0.00001 -0.00069 -0.00048 -0.00117 -3.09239 D4 0.00010 0.00000 0.00003 -0.00025 -0.00023 -0.00012 D5 2.97959 0.00000 0.00286 0.00039 0.00326 2.98284 D6 -0.20365 0.00000 0.00345 0.00084 0.00429 -0.19936 D7 0.20349 0.00000 -0.00349 -0.00044 -0.00394 0.19955 D8 -2.97967 0.00001 -0.00289 -0.00024 -0.00314 -2.98281 D9 -0.32559 0.00001 0.00563 0.00097 0.00660 -0.31900 D10 1.74555 0.00005 0.00604 0.00201 0.00804 1.75360 D11 -2.40852 0.00004 0.00518 0.00214 0.00733 -2.40119 D12 0.32566 -0.00001 -0.00562 -0.00111 -0.00673 0.31893 D13 -1.74551 -0.00005 -0.00603 -0.00213 -0.00815 -1.75366 D14 2.40857 -0.00004 -0.00517 -0.00226 -0.00743 2.40113 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.009970 0.001800 NO RMS Displacement 0.002955 0.001200 NO Predicted change in Energy=-1.084118D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975104 0.664949 0.063219 2 1 0 -1.768903 1.393976 0.099843 3 6 0 -0.974876 -0.665288 0.063228 4 1 0 -1.768416 -1.394597 0.099813 5 8 0 0.320883 -1.150727 -0.060736 6 8 0 0.320491 1.150851 -0.060592 7 6 0 1.142649 0.000190 0.136437 8 1 0 1.533977 0.000183 1.168811 9 1 0 1.959452 0.000384 -0.590417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078396 0.000000 3 C 1.330237 2.207348 0.000000 4 H 2.207355 2.788573 1.078395 0.000000 5 O 2.234195 3.296741 1.389248 2.109602 0.000000 6 O 1.389242 2.109601 2.234203 3.296751 2.301577 7 C 2.220842 3.228175 2.220841 3.228168 1.427861 8 H 2.821300 3.740905 2.821260 3.740851 2.075566 9 H 3.079043 4.039701 3.079067 4.039726 2.071358 6 7 8 9 6 O 0.000000 7 C 1.427860 0.000000 8 H 2.075576 1.104053 0.000000 9 H 2.071348 1.093382 1.809948 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981232 -0.665130 0.031698 2 1 0 1.774703 -1.394303 0.072293 3 6 0 0.981249 0.665107 0.031763 4 1 0 1.774727 1.394270 0.072380 5 8 0 -0.313780 1.150790 -0.098711 6 8 0 -0.313811 -1.150788 -0.098664 7 6 0 -1.136741 0.000016 0.094267 8 1 0 -1.533269 0.000052 1.124655 9 1 0 -1.949869 0.000002 -0.636696 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9535785 8.5613825 4.5441687 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6764541073 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxole_Distort_+_Optimisation_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000307 0.000016 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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(RB3LYP) = -267.110479019 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0088 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 -0.000121127 -0.000175358 0.000005731 2 1 0.000015252 0.000020087 0.000004503 3 6 -0.000117792 0.000175960 -0.000011861 4 1 0.000013954 -0.000019254 0.000003043 5 8 0.000079066 -0.000105695 0.000034298 6 8 0.000075143 0.000106627 0.000024801 7 6 0.000113130 -0.000002905 -0.000035400 8 1 -0.000053184 0.000001949 -0.000029365 9 1 -0.000004441 -0.000001412 0.000004249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175960 RMS 0.000073457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120966 RMS 0.000037761 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.25D-06 DEPred=-1.08D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 8.4853D-01 5.9321D-02 Trust test= 1.15D+00 RLast= 1.98D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00296 0.02191 0.02501 0.02796 0.08886 Eigenvalues --- 0.10104 0.11615 0.11943 0.15765 0.15982 Eigenvalues --- 0.22270 0.27480 0.28518 0.31563 0.35278 Eigenvalues --- 0.35951 0.36072 0.36651 0.42781 0.48004 Eigenvalues --- 0.60979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.55966900D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17548 -0.09381 -0.16660 0.08493 Iteration 1 RMS(Cart)= 0.00070947 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03787 0.00000 0.00001 -0.00001 0.00001 2.03788 R2 2.51378 -0.00009 -0.00025 0.00002 -0.00023 2.51355 R3 2.62529 0.00012 0.00006 0.00020 0.00026 2.62554 R4 2.03787 0.00000 0.00001 -0.00001 0.00001 2.03788 R5 2.62530 0.00012 0.00006 0.00020 0.00026 2.62556 R6 2.69827 0.00004 0.00016 0.00007 0.00023 2.69850 R7 2.69826 0.00005 0.00016 0.00008 0.00024 2.69850 R8 2.08636 -0.00005 -0.00022 0.00005 -0.00018 2.08618 R9 2.06619 -0.00001 -0.00016 0.00023 0.00007 2.06626 A1 2.31333 0.00002 0.00002 0.00015 0.00017 2.31349 A2 2.04098 -0.00003 -0.00012 -0.00017 -0.00029 2.04069 A3 1.92794 0.00002 0.00011 0.00003 0.00014 1.92808 A4 2.31334 0.00002 0.00002 0.00013 0.00015 2.31350 A5 1.92792 0.00002 0.00012 0.00005 0.00016 1.92809 A6 2.04098 -0.00003 -0.00012 -0.00016 -0.00029 2.04069 A7 1.81607 -0.00001 0.00021 -0.00004 0.00017 1.81624 A8 1.81607 -0.00001 0.00021 -0.00005 0.00016 1.81623 A9 1.87457 0.00000 0.00006 0.00014 0.00020 1.87477 A10 1.91040 -0.00002 0.00000 -0.00021 -0.00021 1.91018 A11 1.91589 0.00001 0.00011 -0.00003 0.00008 1.91597 A12 1.91041 -0.00003 0.00000 -0.00025 -0.00025 1.91016 A13 1.91587 0.00002 0.00010 0.00000 0.00010 1.91598 A14 1.93567 0.00002 -0.00025 0.00034 0.00008 1.93575 D1 0.00006 0.00000 0.00001 -0.00006 -0.00006 0.00000 D2 3.09232 0.00001 0.00035 0.00025 0.00061 3.09293 D3 -3.09239 -0.00001 -0.00036 -0.00009 -0.00045 -3.09284 D4 -0.00012 0.00001 -0.00001 0.00022 0.00021 0.00009 D5 2.98284 0.00000 0.00083 -0.00002 0.00081 2.98366 D6 -0.19936 0.00001 0.00114 0.00002 0.00115 -0.19821 D7 0.19955 -0.00002 -0.00112 -0.00036 -0.00148 0.19807 D8 -2.98281 -0.00001 -0.00083 -0.00009 -0.00092 -2.98372 D9 -0.31900 0.00003 0.00184 0.00034 0.00218 -0.31681 D10 1.75360 -0.00002 0.00187 0.00001 0.00188 1.75548 D11 -2.40119 0.00000 0.00162 0.00028 0.00190 -2.39929 D12 0.31893 -0.00003 -0.00185 -0.00022 -0.00206 0.31686 D13 -1.75366 0.00002 -0.00187 0.00009 -0.00179 -1.75544 D14 2.40113 0.00000 -0.00162 -0.00017 -0.00180 2.39934 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002237 0.001800 NO RMS Displacement 0.000709 0.001200 YES Predicted change in Energy=-1.281116D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975308 0.664885 0.063093 2 1 0 -1.769005 1.394045 0.099362 3 6 0 -0.975085 -0.665230 0.063013 4 1 0 -1.768534 -1.394664 0.099192 5 8 0 0.320860 -1.150923 -0.059552 6 8 0 0.320456 1.151024 -0.059526 7 6 0 1.142817 0.000190 0.136568 8 1 0 1.534982 0.000259 1.168524 9 1 0 1.958972 0.000335 -0.591067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078399 0.000000 3 C 1.330115 2.207316 0.000000 4 H 2.207317 2.788709 1.078399 0.000000 5 O 2.234335 3.296915 1.389385 2.109543 0.000000 6 O 1.389378 2.109539 2.234327 3.296907 2.301946 7 C 2.221187 3.228455 2.221193 3.228463 1.427984 8 H 2.822280 3.741936 2.822316 3.741991 2.075448 9 H 3.078889 4.039423 3.078877 4.039403 2.071549 6 7 8 9 6 O 0.000000 7 C 1.427987 0.000000 8 H 2.075437 1.103959 0.000000 9 H 2.071559 1.093418 1.809953 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981403 -0.665045 0.031516 2 1 0 1.774778 -1.394332 0.072023 3 6 0 0.981390 0.665070 0.031473 4 1 0 1.774749 1.394377 0.071931 5 8 0 -0.313801 1.150971 -0.098033 6 8 0 -0.313762 -1.150975 -0.098071 7 6 0 -1.136981 -0.000017 0.093639 8 1 0 -1.534680 -0.000052 1.123475 9 1 0 -1.949219 -0.000012 -0.638367 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520823 8.5605579 4.5430340 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6637386962 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxole_Distort_+_Optimisation_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000059 -0.000013 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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(RB3LYP) = -267.110479146 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0088 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 -0.000021320 -0.000014958 -0.000001653 2 1 0.000005926 0.000004450 -0.000002220 3 6 -0.000016296 0.000012591 0.000009124 4 1 0.000006250 -0.000004753 0.000000256 5 8 0.000004831 -0.000001021 -0.000012634 6 8 0.000012831 0.000001926 -0.000005710 7 6 0.000029215 0.000002348 0.000014628 8 1 -0.000004337 -0.000001751 -0.000008007 9 1 -0.000017099 0.000001167 0.000006217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029215 RMS 0.000010863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016896 RMS 0.000006047 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.27D-07 DEPred=-1.28D-07 R= 9.89D-01 Trust test= 9.89D-01 RLast= 5.39D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00284 0.02223 0.02502 0.02796 0.09591 Eigenvalues --- 0.10093 0.11617 0.11978 0.14932 0.15982 Eigenvalues --- 0.22275 0.27647 0.28718 0.31172 0.35157 Eigenvalues --- 0.35951 0.36085 0.36657 0.42779 0.45653 Eigenvalues --- 0.58861 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96969 0.08067 -0.06661 0.00947 0.00678 Iteration 1 RMS(Cart)= 0.00008702 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03788 0.00000 0.00000 -0.00001 0.00000 2.03788 R2 2.51355 -0.00001 -0.00003 0.00002 -0.00001 2.51354 R3 2.62554 0.00002 0.00004 0.00001 0.00005 2.62560 R4 2.03788 0.00000 0.00000 -0.00001 0.00000 2.03787 R5 2.62556 0.00001 0.00004 0.00000 0.00004 2.62560 R6 2.69850 0.00000 0.00000 0.00000 0.00001 2.69850 R7 2.69850 0.00000 0.00000 0.00000 0.00000 2.69851 R8 2.08618 -0.00001 -0.00003 -0.00001 -0.00003 2.08615 R9 2.06626 -0.00002 -0.00004 -0.00002 -0.00006 2.06620 A1 2.31349 0.00001 0.00001 0.00005 0.00006 2.31355 A2 2.04069 -0.00001 0.00000 -0.00004 -0.00005 2.04064 A3 1.92808 0.00000 0.00000 -0.00001 -0.00001 1.92807 A4 2.31350 0.00001 0.00001 0.00006 0.00006 2.31356 A5 1.92809 0.00000 -0.00001 -0.00001 -0.00002 1.92807 A6 2.04069 -0.00001 0.00000 -0.00005 -0.00005 2.04064 A7 1.81624 0.00001 -0.00004 0.00002 -0.00002 1.81622 A8 1.81623 0.00000 -0.00004 0.00003 -0.00001 1.81622 A9 1.87477 -0.00001 -0.00002 -0.00002 -0.00003 1.87473 A10 1.91018 0.00000 0.00002 -0.00002 0.00000 1.91018 A11 1.91597 0.00000 -0.00003 0.00001 -0.00002 1.91595 A12 1.91016 0.00001 0.00002 0.00000 0.00003 1.91019 A13 1.91598 0.00000 -0.00003 -0.00001 -0.00004 1.91594 A14 1.93575 0.00000 0.00004 0.00003 0.00007 1.93582 D1 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 D2 3.09293 0.00000 -0.00003 -0.00008 -0.00011 3.09282 D3 -3.09284 0.00000 0.00001 -0.00003 -0.00002 -3.09286 D4 0.00009 0.00000 -0.00002 -0.00013 -0.00015 -0.00006 D5 2.98366 0.00000 -0.00013 0.00007 -0.00006 2.98360 D6 -0.19821 0.00000 -0.00014 0.00012 -0.00002 -0.19823 D7 0.19807 0.00001 0.00017 0.00008 0.00025 0.19833 D8 -2.98372 0.00000 0.00014 0.00001 0.00015 -2.98357 D9 -0.31681 -0.00001 -0.00026 0.00000 -0.00026 -0.31708 D10 1.75548 0.00000 -0.00023 -0.00002 -0.00025 1.75523 D11 -2.39929 0.00000 -0.00019 0.00001 -0.00018 -2.39947 D12 0.31686 0.00000 0.00025 -0.00007 0.00018 0.31704 D13 -1.75544 0.00000 0.00022 -0.00004 0.00018 -1.75526 D14 2.39934 0.00000 0.00018 -0.00007 0.00011 2.39945 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-4.652329D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0784 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3301 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3894 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0784 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3894 -DE/DX = 0.0 ! ! R6 R(5,7) 1.428 -DE/DX = 0.0 ! ! R7 R(6,7) 1.428 -DE/DX = 0.0 ! ! R8 R(7,8) 1.104 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.5533 -DE/DX = 0.0 ! ! A2 A(2,1,6) 116.9229 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.4711 -DE/DX = 0.0 ! ! A4 A(1,3,4) 132.5535 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.4712 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.9228 -DE/DX = 0.0 ! ! A7 A(3,5,7) 104.0627 -DE/DX = 0.0 ! ! A8 A(1,6,7) 104.0625 -DE/DX = 0.0 ! ! A9 A(5,7,6) 107.4162 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.4455 -DE/DX = 0.0 ! ! A11 A(5,7,9) 109.7769 -DE/DX = 0.0 ! ! A12 A(6,7,8) 109.4444 -DE/DX = 0.0 ! ! A13 A(6,7,9) 109.7774 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.9104 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 177.2118 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.2067 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.005 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 170.951 -DE/DX = 0.0 ! ! D6 D(3,1,6,7) -11.3564 -DE/DX = 0.0 ! ! D7 D(1,3,5,7) 11.3487 -DE/DX = 0.0 ! ! D8 D(4,3,5,7) -170.9547 -DE/DX = 0.0 ! ! D9 D(3,5,7,6) -18.1521 -DE/DX = 0.0 ! ! D10 D(3,5,7,8) 100.5815 -DE/DX = 0.0 ! ! D11 D(3,5,7,9) -137.4694 -DE/DX = 0.0 ! ! D12 D(1,6,7,5) 18.1549 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) -100.5794 -DE/DX = 0.0 ! ! D14 D(1,6,7,9) 137.4719 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975308 0.664885 0.063093 2 1 0 -1.769005 1.394045 0.099362 3 6 0 -0.975085 -0.665230 0.063013 4 1 0 -1.768534 -1.394664 0.099192 5 8 0 0.320860 -1.150923 -0.059552 6 8 0 0.320456 1.151024 -0.059526 7 6 0 1.142817 0.000190 0.136568 8 1 0 1.534982 0.000259 1.168524 9 1 0 1.958972 0.000335 -0.591067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078399 0.000000 3 C 1.330115 2.207316 0.000000 4 H 2.207317 2.788709 1.078399 0.000000 5 O 2.234335 3.296915 1.389385 2.109543 0.000000 6 O 1.389378 2.109539 2.234327 3.296907 2.301946 7 C 2.221187 3.228455 2.221193 3.228463 1.427984 8 H 2.822280 3.741936 2.822316 3.741991 2.075448 9 H 3.078889 4.039423 3.078877 4.039403 2.071549 6 7 8 9 6 O 0.000000 7 C 1.427987 0.000000 8 H 2.075437 1.103959 0.000000 9 H 2.071559 1.093418 1.809953 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981403 -0.665045 0.031516 2 1 0 1.774778 -1.394332 0.072023 3 6 0 0.981390 0.665070 0.031473 4 1 0 1.774749 1.394377 0.071931 5 8 0 -0.313801 1.150971 -0.098033 6 8 0 -0.313762 -1.150975 -0.098071 7 6 0 -1.136981 -0.000017 0.093639 8 1 0 -1.534680 -0.000052 1.123475 9 1 0 -1.949219 -0.000012 -0.638367 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520823 8.5605579 4.5430340 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17676 -10.29284 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10933 -1.01367 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50516 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36714 -0.35247 -0.33772 -0.19592 Alpha virt. eigenvalues -- 0.03796 0.11562 0.11924 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16653 0.16678 0.19469 0.32419 0.39148 Alpha virt. eigenvalues -- 0.48287 0.51816 0.53321 0.54520 0.58046 Alpha virt. eigenvalues -- 0.60433 0.62294 0.66865 0.72947 0.80964 Alpha virt. eigenvalues -- 0.82784 0.83250 0.86842 0.89891 0.96009 Alpha virt. eigenvalues -- 1.00701 1.03435 1.05748 1.05965 1.15361 Alpha virt. eigenvalues -- 1.21344 1.28718 1.39392 1.44133 1.45423 Alpha virt. eigenvalues -- 1.51819 1.57130 1.68543 1.71639 1.86124 Alpha virt. eigenvalues -- 1.91128 1.93717 1.97944 1.99311 2.06403 Alpha virt. eigenvalues -- 2.14248 2.18739 2.24266 2.26740 2.37796 Alpha virt. eigenvalues -- 2.42049 2.52273 2.55135 2.68949 2.71586 Alpha virt. eigenvalues -- 2.72855 2.86865 2.90455 3.10265 3.91138 Alpha virt. eigenvalues -- 4.02925 4.14598 4.29393 4.33731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824580 0.372554 0.629389 -0.041802 -0.046096 0.249819 2 H 0.372554 0.529480 -0.041802 0.000924 0.002674 -0.034816 3 C 0.629389 -0.041802 4.824576 0.372553 0.249820 -0.046098 4 H -0.041802 0.000924 0.372553 0.529479 -0.034816 0.002674 5 O -0.046096 0.002674 0.249820 -0.034816 8.165774 -0.042678 6 O 0.249819 -0.034816 -0.046098 0.002674 -0.042678 8.165769 7 C -0.060698 0.006379 -0.060700 0.006379 0.264412 0.264415 8 H 0.007487 -0.000052 0.007489 -0.000052 -0.054122 -0.054121 9 H 0.004577 -0.000197 0.004575 -0.000197 -0.032272 -0.032271 7 8 9 1 C -0.060698 0.007487 0.004577 2 H 0.006379 -0.000052 -0.000197 3 C -0.060700 0.007489 0.004575 4 H 0.006379 -0.000052 -0.000197 5 O 0.264412 -0.054122 -0.032272 6 O 0.264415 -0.054121 -0.032271 7 C 4.655106 0.352140 0.370635 8 H 0.352140 0.673661 -0.067044 9 H 0.370635 -0.067044 0.593450 Mulliken charges: 1 1 C 0.060189 2 H 0.164856 3 C 0.060198 4 H 0.164857 5 O -0.472696 6 O -0.472693 7 C 0.201933 8 H 0.134611 9 H 0.158745 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225045 3 C 0.225055 5 O -0.472696 6 O -0.472693 7 C 0.495289 Electronic spatial extent (au): = 296.4341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5947 Y= 0.0000 Z= 0.3869 Tot= 0.7094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0484 YY= -30.8554 ZZ= -29.5570 XY= 0.0001 XZ= 0.1002 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7719 YY= -3.0352 ZZ= -1.7367 XY= 0.0001 XZ= 0.1002 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0989 YYY= 0.0002 ZZZ= -0.8338 XYY= 6.3063 XXY= -0.0001 XXZ= -0.3974 XZZ= -3.2720 YZZ= -0.0001 YYZ= 0.3634 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6620 YYYY= -155.0413 ZZZZ= -35.1710 XXXY= -0.0002 XXXZ= 3.0386 YYYX= 0.0003 YYYZ= -0.0002 ZZZX= -0.1106 ZZZY= 0.0001 XXYY= -46.7637 XXZZ= -36.6563 YYZZ= -32.2955 XXYZ= -0.0003 YYXZ= 0.0871 ZZXY= 0.0000 N-N= 1.776637386962D+02 E-N=-9.803330811295D+02 KE= 2.647883734497D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|6-31G(d)|C3H4O2|SL7514|02-M ar-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-0.9753083876,0.6648850251,0.0630 930553|H,-1.7690054125,1.3940450561,0.0993615088|C,-0.9750848347,-0.66 52295666,0.0630130027|H,-1.7685337615,-1.3946635999,0.0991917678|O,0.3 208595407,-1.1509226582,-0.0595521926|O,0.3204559401,1.1510237736,-0.0 595261392|C,1.1428165448,0.0001902993,0.1365683106|H,1.5349822883,0.00 02590908,1.1685239009|H,1.9589720823,0.0003345797,-0.5910672143||Versi on=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=3.848e-009|RMSF=1.0 86e-005|Dipole=-0.2347693,-0.0000416,0.1509619|Quadrupole=3.5484319,-2 .2565754,-1.2918565,0.0010217,-0.0485502,0.0001319|PG=C01 [X(C3H4O2)]| |@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 14:01:11 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 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\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxole_Distort_+_Optimisation_DFT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9753083876,0.6648850251,0.0630930553 H,0,-1.7690054125,1.3940450561,0.0993615088 C,0,-0.9750848347,-0.6652295666,0.0630130027 H,0,-1.7685337615,-1.3946635999,0.0991917678 O,0,0.3208595407,-1.1509226582,-0.0595521926 O,0,0.3204559401,1.1510237736,-0.0595261392 C,0,1.1428165448,0.0001902993,0.1365683106 H,0,1.5349822883,0.0002590908,1.1685239009 H,0,1.9589720823,0.0003345797,-0.5910672143 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0784 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3301 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0784 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3894 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.428 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.428 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.104 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0934 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 132.5533 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 116.9229 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 110.4711 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 132.5535 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 110.4712 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 116.9228 calculate D2E/DX2 analytically ! ! A7 A(3,5,7) 104.0627 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 104.0625 calculate D2E/DX2 analytically ! ! A9 A(5,7,6) 107.4162 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 109.4455 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 109.7769 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 109.4444 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 109.7774 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 110.9104 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 177.2118 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -177.2067 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.005 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 170.951 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,7) -11.3564 calculate D2E/DX2 analytically ! ! D7 D(1,3,5,7) 11.3487 calculate D2E/DX2 analytically ! ! D8 D(4,3,5,7) -170.9547 calculate D2E/DX2 analytically ! ! D9 D(3,5,7,6) -18.1521 calculate D2E/DX2 analytically ! ! D10 D(3,5,7,8) 100.5815 calculate D2E/DX2 analytically ! ! D11 D(3,5,7,9) -137.4694 calculate D2E/DX2 analytically ! ! D12 D(1,6,7,5) 18.1549 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) -100.5794 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,9) 137.4719 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 -0.975308 0.664885 0.063093 2 1 0 -1.769005 1.394045 0.099362 3 6 0 -0.975085 -0.665230 0.063013 4 1 0 -1.768534 -1.394664 0.099192 5 8 0 0.320860 -1.150923 -0.059552 6 8 0 0.320456 1.151024 -0.059526 7 6 0 1.142817 0.000190 0.136568 8 1 0 1.534982 0.000259 1.168524 9 1 0 1.958972 0.000335 -0.591067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078399 0.000000 3 C 1.330115 2.207316 0.000000 4 H 2.207317 2.788709 1.078399 0.000000 5 O 2.234335 3.296915 1.389385 2.109543 0.000000 6 O 1.389378 2.109539 2.234327 3.296907 2.301946 7 C 2.221187 3.228455 2.221193 3.228463 1.427984 8 H 2.822280 3.741936 2.822316 3.741991 2.075448 9 H 3.078889 4.039423 3.078877 4.039403 2.071549 6 7 8 9 6 O 0.000000 7 C 1.427987 0.000000 8 H 2.075437 1.103959 0.000000 9 H 2.071559 1.093418 1.809953 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981403 -0.665045 0.031516 2 1 0 1.774778 -1.394332 0.072023 3 6 0 0.981390 0.665070 0.031473 4 1 0 1.774749 1.394377 0.071931 5 8 0 -0.313801 1.150971 -0.098033 6 8 0 -0.313762 -1.150975 -0.098071 7 6 0 -1.136981 -0.000017 0.093639 8 1 0 -1.534680 -0.000052 1.123475 9 1 0 -1.949219 -0.000012 -0.638367 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520823 8.5605579 4.5430340 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6637386962 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxole_Distort_+_Optimisation_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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(RB3LYP) = -267.110479146 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 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. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.19D-07 1.62D-04. 20 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.56D-13 1.06D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.64D-16 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.00D-15 Solved reduced A of dimension 159 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17676 -10.29284 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10933 -1.01367 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50516 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36714 -0.35247 -0.33772 -0.19592 Alpha virt. eigenvalues -- 0.03796 0.11562 0.11924 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16653 0.16678 0.19469 0.32419 0.39148 Alpha virt. eigenvalues -- 0.48287 0.51816 0.53321 0.54520 0.58046 Alpha virt. eigenvalues -- 0.60433 0.62294 0.66865 0.72947 0.80964 Alpha virt. eigenvalues -- 0.82784 0.83250 0.86842 0.89891 0.96009 Alpha virt. eigenvalues -- 1.00701 1.03435 1.05748 1.05965 1.15361 Alpha virt. eigenvalues -- 1.21344 1.28718 1.39392 1.44133 1.45423 Alpha virt. eigenvalues -- 1.51819 1.57130 1.68543 1.71639 1.86124 Alpha virt. eigenvalues -- 1.91128 1.93717 1.97944 1.99311 2.06403 Alpha virt. eigenvalues -- 2.14248 2.18739 2.24266 2.26740 2.37796 Alpha virt. eigenvalues -- 2.42049 2.52273 2.55135 2.68949 2.71586 Alpha virt. eigenvalues -- 2.72855 2.86865 2.90455 3.10265 3.91138 Alpha virt. eigenvalues -- 4.02925 4.14598 4.29393 4.33731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824580 0.372554 0.629389 -0.041802 -0.046096 0.249819 2 H 0.372554 0.529480 -0.041802 0.000924 0.002674 -0.034816 3 C 0.629389 -0.041802 4.824576 0.372553 0.249820 -0.046098 4 H -0.041802 0.000924 0.372553 0.529479 -0.034816 0.002674 5 O -0.046096 0.002674 0.249820 -0.034816 8.165774 -0.042678 6 O 0.249819 -0.034816 -0.046098 0.002674 -0.042678 8.165769 7 C -0.060698 0.006379 -0.060700 0.006379 0.264412 0.264415 8 H 0.007487 -0.000052 0.007489 -0.000052 -0.054122 -0.054121 9 H 0.004577 -0.000197 0.004575 -0.000197 -0.032272 -0.032271 7 8 9 1 C -0.060698 0.007487 0.004577 2 H 0.006379 -0.000052 -0.000197 3 C -0.060700 0.007489 0.004575 4 H 0.006379 -0.000052 -0.000197 5 O 0.264412 -0.054122 -0.032272 6 O 0.264415 -0.054121 -0.032271 7 C 4.655106 0.352140 0.370635 8 H 0.352140 0.673661 -0.067044 9 H 0.370635 -0.067044 0.593450 Mulliken charges: 1 1 C 0.060189 2 H 0.164856 3 C 0.060198 4 H 0.164857 5 O -0.472696 6 O -0.472693 7 C 0.201933 8 H 0.134611 9 H 0.158745 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225045 3 C 0.225055 5 O -0.472696 6 O -0.472693 7 C 0.495289 APT charges: 1 1 C 0.237585 2 H 0.082457 3 C 0.237591 4 H 0.082459 5 O -0.633410 6 O -0.633404 7 C 0.770085 8 H -0.097179 9 H -0.046184 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.320043 3 C 0.320049 5 O -0.633410 6 O -0.633404 7 C 0.626722 Electronic spatial extent (au): = 296.4341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5947 Y= 0.0000 Z= 0.3869 Tot= 0.7094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0484 YY= -30.8554 ZZ= -29.5570 XY= 0.0001 XZ= 0.1002 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7719 YY= -3.0352 ZZ= -1.7367 XY= 0.0001 XZ= 0.1002 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0989 YYY= 0.0002 ZZZ= -0.8338 XYY= 6.3063 XXY= -0.0001 XXZ= -0.3974 XZZ= -3.2720 YZZ= -0.0001 YYZ= 0.3634 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6620 YYYY= -155.0413 ZZZZ= -35.1710 XXXY= -0.0002 XXXZ= 3.0386 YYYX= 0.0003 YYYZ= -0.0002 ZZZX= -0.1106 ZZZY= 0.0001 XXYY= -46.7637 XXZZ= -36.6563 YYZZ= -32.2955 XXYZ= -0.0003 YYXZ= 0.0871 ZZXY= 0.0000 N-N= 1.776637386962D+02 E-N=-9.803330817422D+02 KE= 2.647883737176D+02 Exact polarizability: 40.132 0.000 37.495 -0.076 -0.001 22.090 Approx polarizability: 51.837 0.000 68.278 0.488 -0.001 30.555 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 --- -0.0017 -0.0015 -0.0011 2.7385 5.3905 6.3350 Low frequencies --- 152.2669 509.6962 715.4767 Diagonal vibrational polarizability: 4.9495998 3.8900824 16.6265213 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 -- 152.2666 509.6961 715.4767 Red. masses -- 2.6207 4.5519 1.4423 Frc consts -- 0.0358 0.6967 0.4350 IR Inten -- 11.2920 0.1343 44.2897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.10 -0.01 0.00 0.34 -0.02 0.00 -0.09 2 1 -0.03 0.00 0.21 -0.03 -0.01 0.58 -0.02 0.05 0.69 3 6 -0.02 0.00 0.10 0.01 0.00 -0.34 -0.02 0.00 -0.09 4 1 -0.03 0.00 0.21 0.03 -0.01 -0.58 -0.02 -0.05 0.69 5 8 -0.01 -0.02 -0.18 0.01 0.03 0.18 0.00 0.09 0.02 6 8 -0.01 0.02 -0.18 -0.01 0.03 -0.18 0.00 -0.09 0.02 7 6 0.06 0.00 0.18 0.00 -0.07 0.00 0.04 0.00 0.01 8 1 0.55 0.00 0.37 0.00 -0.13 0.00 0.06 0.00 0.01 9 1 -0.25 0.00 0.54 0.00 0.03 0.00 0.04 0.00 0.01 4 5 6 A A A Frequencies -- 724.7143 780.2598 885.4985 Red. masses -- 3.6542 1.2718 8.1872 Frc consts -- 1.1308 0.4562 3.7823 IR Inten -- 12.9836 0.2010 15.8452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 0.07 0.00 0.01 -0.11 -0.19 0.33 0.00 2 1 0.13 0.22 -0.53 -0.06 -0.01 0.70 -0.20 0.34 -0.16 3 6 -0.11 0.01 0.07 0.00 0.01 0.11 0.19 0.33 0.00 4 1 0.13 -0.22 -0.53 0.06 -0.01 -0.70 0.20 0.34 0.16 5 8 0.01 0.26 0.00 0.01 0.00 0.01 0.28 -0.18 0.00 6 8 0.01 -0.26 0.00 -0.01 0.00 -0.01 -0.28 -0.18 0.00 7 6 0.14 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.26 0.00 8 1 0.34 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 9 1 0.08 0.00 0.04 0.00 0.01 0.00 0.00 0.24 0.00 7 8 9 A A A Frequencies -- 943.9764 1008.9618 1023.8581 Red. masses -- 3.4670 4.6318 5.4009 Frc consts -- 1.8202 2.7781 3.3358 IR Inten -- 90.9109 15.8300 15.8596 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.02 0.32 -0.03 -0.01 0.22 0.00 0.02 2 1 0.33 0.32 0.10 0.50 0.16 -0.01 0.32 0.08 -0.01 3 6 -0.05 0.03 -0.02 -0.32 -0.03 0.01 0.22 0.00 0.02 4 1 -0.33 0.32 -0.10 -0.50 0.16 0.01 0.32 -0.08 -0.01 5 8 -0.02 -0.19 0.04 0.19 0.05 0.00 0.01 0.17 -0.07 6 8 0.02 -0.19 -0.04 -0.19 0.05 0.00 0.01 -0.17 -0.07 7 6 0.00 0.34 0.00 0.00 -0.14 0.00 -0.45 0.00 0.12 8 1 0.00 0.18 0.00 0.00 0.38 0.00 -0.49 0.00 0.08 9 1 0.00 0.58 0.00 0.00 0.11 0.00 -0.39 0.00 0.05 10 11 12 A A A Frequencies -- 1121.0905 1167.2049 1205.5625 Red. masses -- 1.7680 1.5615 2.3245 Frc consts -- 1.3092 1.2534 1.9905 IR Inten -- 34.1200 14.4552 171.2515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.06 -0.01 -0.02 0.03 -0.01 -0.11 -0.02 -0.01 2 1 0.31 0.54 0.03 0.13 0.20 0.03 -0.50 -0.43 -0.04 3 6 -0.11 -0.06 -0.01 -0.02 -0.03 -0.01 -0.11 0.02 -0.01 4 1 0.31 -0.54 0.03 0.13 -0.20 0.03 -0.50 0.43 -0.04 5 8 0.08 -0.04 -0.02 0.04 -0.03 0.05 0.17 0.02 0.00 6 8 0.08 0.04 -0.02 0.04 0.03 0.05 0.17 -0.02 0.00 7 6 -0.04 0.00 0.09 -0.09 0.00 -0.16 -0.12 0.00 0.03 8 1 -0.32 0.00 -0.01 0.58 0.00 0.09 -0.05 0.00 0.05 9 1 0.19 0.00 -0.16 -0.59 0.00 0.37 -0.10 0.00 0.02 13 14 15 A A A Frequencies -- 1220.6461 1315.5866 1466.7990 Red. masses -- 1.0787 1.2805 1.3628 Frc consts -- 0.9470 1.3058 1.7276 IR Inten -- 0.7414 2.4733 8.3170 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.08 -0.06 -0.01 -0.06 -0.04 -0.01 2 1 -0.06 -0.10 0.00 0.40 0.46 0.04 0.12 0.17 0.01 3 6 -0.03 0.00 -0.01 0.08 -0.06 0.01 0.06 -0.04 0.01 4 1 0.06 -0.10 0.00 -0.40 0.46 -0.04 -0.12 0.17 -0.01 5 8 -0.01 0.01 -0.03 0.02 0.04 -0.01 -0.05 0.02 0.00 6 8 0.01 0.01 0.03 -0.02 0.04 0.01 0.05 0.02 0.00 7 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 8 1 0.00 -0.63 0.00 0.00 -0.45 0.00 0.00 0.71 0.00 9 1 0.00 0.76 0.00 0.00 -0.16 0.00 0.00 0.62 0.00 16 17 18 A A A Frequencies -- 1567.5022 1702.6909 2973.6701 Red. masses -- 1.1056 5.8159 1.0725 Frc consts -- 1.6005 9.9343 5.5875 IR Inten -- 7.2829 29.6569 125.8496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.07 0.46 0.01 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 -0.52 -0.04 -0.05 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.07 -0.46 0.01 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 -0.52 0.04 -0.05 0.00 0.00 0.00 5 8 0.01 0.01 0.00 -0.03 0.04 -0.01 0.00 0.00 0.00 6 8 0.01 -0.01 0.00 -0.03 -0.04 -0.01 0.00 0.00 0.00 7 6 0.09 0.00 -0.02 0.03 0.00 0.01 0.04 0.00 -0.07 8 1 -0.65 0.00 -0.27 0.04 0.00 0.00 -0.33 0.00 0.92 9 1 -0.45 0.00 0.54 0.07 0.00 -0.03 -0.11 0.00 -0.13 19 20 21 A A A Frequencies -- 3114.9250 3300.8258 3326.1889 Red. masses -- 1.0977 1.0885 1.1130 Frc consts -- 6.2750 6.9877 7.2550 IR Inten -- 50.3571 1.4520 1.6067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 2 1 -0.01 0.00 0.00 -0.52 0.48 -0.03 0.51 -0.48 0.03 3 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 4 1 -0.01 0.00 0.00 0.52 0.48 0.03 0.51 0.48 0.03 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.01 9 1 -0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 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 -- 201.60016 210.82051 397.25461 X -0.00005 0.99999 -0.00425 Y 1.00000 0.00005 0.00000 Z 0.00000 0.00425 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42963 0.41084 0.21803 Rotational constants (GHZ): 8.95208 8.56056 4.54303 Zero-point vibrational energy 180800.0 (Joules/Mol) 43.21224 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.08 733.34 1029.41 1042.70 1122.62 (Kelvin) 1274.03 1358.17 1451.67 1473.10 1613.00 1679.35 1734.53 1756.24 1892.83 2110.39 2255.28 2449.79 4278.44 4481.68 4749.15 4785.64 Zero-point correction= 0.068863 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074058 Thermal correction to Gibbs Free Energy= 0.041833 Sum of electronic and zero-point Energies= -267.041616 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068646 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.242 67.823 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.102 8.280 4.745 Vibration 1 0.619 1.900 2.644 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.572884D-19 -19.241933 -44.306188 Total V=0 0.270907D+13 12.432820 28.627626 Vib (Bot) 0.512671D-31 -31.290161 -72.048258 Vib (Bot) 1 0.133079D+01 0.124111 0.285775 Vib (Bot) 2 0.319668D+00 -0.495301 -1.140473 Vib (V=0) 0.242433D+01 0.384592 0.885556 Vib (V=0) 1 0.192162D+01 0.283668 0.653170 Vib (V=0) 2 0.109345D+01 0.038800 0.089341 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465139D+05 4.667583 10.747506 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021331 -0.000014941 -0.000001652 2 1 0.000005922 0.000004453 -0.000002221 3 6 -0.000016299 0.000012563 0.000009124 4 1 0.000006251 -0.000004750 0.000000255 5 8 0.000004836 -0.000001009 -0.000012633 6 8 0.000012852 0.000001921 -0.000005710 7 6 0.000029213 0.000002348 0.000014627 8 1 -0.000004341 -0.000001751 -0.000008009 9 1 -0.000017103 0.000001168 0.000006220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029213 RMS 0.000010863 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016900 RMS 0.000006048 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 --- 0.00279 0.01130 0.02190 0.03492 0.08372 Eigenvalues --- 0.09254 0.10351 0.10679 0.11507 0.12083 Eigenvalues --- 0.20763 0.26507 0.26677 0.29229 0.32171 Eigenvalues --- 0.34975 0.37906 0.38482 0.38966 0.42469 Eigenvalues --- 0.58839 Angle between quadratic step and forces= 73.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014449 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03788 0.00000 0.00000 0.00000 0.00000 2.03787 R2 2.51355 -0.00001 0.00000 0.00000 0.00000 2.51355 R3 2.62554 0.00002 0.00000 0.00006 0.00006 2.62560 R4 2.03788 0.00000 0.00000 0.00000 0.00000 2.03787 R5 2.62556 0.00001 0.00000 0.00004 0.00004 2.62560 R6 2.69850 0.00000 0.00000 0.00000 0.00000 2.69849 R7 2.69850 0.00000 0.00000 -0.00001 -0.00001 2.69849 R8 2.08618 -0.00001 0.00000 -0.00002 -0.00002 2.08616 R9 2.06626 -0.00002 0.00000 -0.00006 -0.00006 2.06620 A1 2.31349 0.00001 0.00000 0.00009 0.00009 2.31358 A2 2.04069 -0.00001 0.00000 -0.00007 -0.00007 2.04062 A3 1.92808 0.00000 0.00000 -0.00002 -0.00002 1.92806 A4 2.31350 0.00001 0.00000 0.00009 0.00009 2.31358 A5 1.92809 0.00000 0.00000 -0.00002 -0.00002 1.92806 A6 2.04069 -0.00001 0.00000 -0.00007 -0.00007 2.04062 A7 1.81624 0.00001 0.00000 -0.00003 -0.00003 1.81621 A8 1.81623 0.00000 0.00000 -0.00003 -0.00003 1.81621 A9 1.87477 -0.00001 0.00000 -0.00005 -0.00005 1.87472 A10 1.91018 0.00000 0.00000 0.00000 0.00000 1.91019 A11 1.91597 0.00000 0.00000 -0.00003 -0.00003 1.91594 A12 1.91016 0.00001 0.00000 0.00002 0.00002 1.91019 A13 1.91598 0.00000 0.00000 -0.00004 -0.00004 1.91594 A14 1.93575 0.00000 0.00000 0.00008 0.00008 1.93583 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.09293 0.00000 0.00000 -0.00012 -0.00012 3.09281 D3 -3.09284 0.00000 0.00000 0.00003 0.00003 -3.09281 D4 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D5 2.98366 0.00000 0.00000 -0.00015 -0.00015 2.98351 D6 -0.19821 0.00000 0.00000 -0.00018 -0.00018 -0.19838 D7 0.19807 0.00001 0.00000 0.00031 0.00031 0.19838 D8 -2.98372 0.00000 0.00000 0.00022 0.00022 -2.98351 D9 -0.31681 -0.00001 0.00000 -0.00041 -0.00041 -0.31723 D10 1.75548 0.00000 0.00000 -0.00041 -0.00041 1.75507 D11 -2.39929 0.00000 0.00000 -0.00033 -0.00033 -2.39962 D12 0.31686 0.00000 0.00000 0.00036 0.00036 0.31723 D13 -1.75544 0.00000 0.00000 0.00037 0.00037 -1.75507 D14 2.39934 0.00000 0.00000 0.00029 0.00029 2.39962 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000449 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-5.403956D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0784 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3301 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3894 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0784 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3894 -DE/DX = 0.0 ! ! R6 R(5,7) 1.428 -DE/DX = 0.0 ! ! R7 R(6,7) 1.428 -DE/DX = 0.0 ! ! R8 R(7,8) 1.104 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.5533 -DE/DX = 0.0 ! ! A2 A(2,1,6) 116.9229 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.4711 -DE/DX = 0.0 ! ! A4 A(1,3,4) 132.5535 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.4712 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.9228 -DE/DX = 0.0 ! ! A7 A(3,5,7) 104.0627 -DE/DX = 0.0 ! ! A8 A(1,6,7) 104.0625 -DE/DX = 0.0 ! ! A9 A(5,7,6) 107.4162 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.4455 -DE/DX = 0.0 ! ! A11 A(5,7,9) 109.7769 -DE/DX = 0.0 ! ! A12 A(6,7,8) 109.4444 -DE/DX = 0.0 ! ! A13 A(6,7,9) 109.7774 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.9104 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 177.2118 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.2067 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.005 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 170.951 -DE/DX = 0.0 ! ! D6 D(3,1,6,7) -11.3564 -DE/DX = 0.0 ! ! D7 D(1,3,5,7) 11.3487 -DE/DX = 0.0 ! ! D8 D(4,3,5,7) -170.9547 -DE/DX = 0.0 ! ! D9 D(3,5,7,6) -18.1521 -DE/DX = 0.0 ! ! D10 D(3,5,7,8) 100.5815 -DE/DX = 0.0 ! ! D11 D(3,5,7,9) -137.4694 -DE/DX = 0.0 ! ! D12 D(1,6,7,5) 18.1549 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) -100.5794 -DE/DX = 0.0 ! ! 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ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 14:02:01 2017.