Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6460. 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 21-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp16 15_ex2_dioxoleB3L.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 -1.39319 -0.17028 0. C -1.33124 1.20347 0.44606 C 0.74574 0.49395 0.00002 H -2.18713 -0.89989 0.00014 H -2.11522 1.94037 0.51695 H 1.59384 0.65364 -0.68065 H 1.10724 0.30002 1.01974 O -0.033 -0.61718 -0.45391 O -0.09598 1.65091 -0.00026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4457 estimate D2E/DX2 ! ! R2 R(1,4) 1.0783 estimate D2E/DX2 ! ! R3 R(1,8) 1.502 estimate D2E/DX2 ! ! R4 R(2,5) 1.0783 estimate D2E/DX2 ! ! R5 R(2,9) 1.3875 estimate D2E/DX2 ! ! R6 R(3,6) 1.0991 estimate D2E/DX2 ! ! R7 R(3,7) 1.0991 estimate D2E/DX2 ! ! R8 R(3,8) 1.4308 estimate D2E/DX2 ! ! R9 R(3,9) 1.4307 estimate D2E/DX2 ! ! A1 A(2,1,4) 132.4147 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.7055 estimate D2E/DX2 ! ! A3 A(4,1,8) 117.7432 estimate D2E/DX2 ! ! A4 A(1,2,5) 129.6826 estimate D2E/DX2 ! ! A5 A(1,2,9) 104.2007 estimate D2E/DX2 ! ! A6 A(5,2,9) 116.6183 estimate D2E/DX2 ! ! A7 A(6,3,7) 110.2665 estimate D2E/DX2 ! ! A8 A(6,3,8) 109.6531 estimate D2E/DX2 ! ! A9 A(6,3,9) 109.6537 estimate D2E/DX2 ! ! A10 A(7,3,8) 109.6531 estimate D2E/DX2 ! ! A11 A(7,3,9) 109.6548 estimate D2E/DX2 ! ! A12 A(8,3,9) 107.9219 estimate D2E/DX2 ! ! A13 A(1,8,3) 99.5524 estimate D2E/DX2 ! ! A14 A(2,9,3) 105.2432 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -27.5804 estimate D2E/DX2 ! ! D2 D(4,1,2,9) -171.7245 estimate D2E/DX2 ! ! D3 D(8,1,2,5) 156.8838 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 12.7397 estimate D2E/DX2 ! ! D5 D(2,1,8,3) 9.6951 estimate D2E/DX2 ! ! D6 D(4,1,8,3) -166.5821 estimate D2E/DX2 ! ! D7 D(1,2,9,3) -30.2918 estimate D2E/DX2 ! ! D8 D(5,2,9,3) 179.9886 estimate D2E/DX2 ! ! D9 D(6,3,8,1) -147.9207 estimate D2E/DX2 ! ! D10 D(7,3,8,1) 90.8739 estimate D2E/DX2 ! ! D11 D(9,3,8,1) -28.5241 estimate D2E/DX2 ! ! D12 D(6,3,9,2) 158.3563 estimate D2E/DX2 ! ! D13 D(7,3,9,2) -80.4369 estimate D2E/DX2 ! ! D14 D(8,3,9,2) 38.96 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 -1.393189 -0.170279 0.000000 2 6 0 -1.331242 1.203470 0.446062 3 6 0 0.745739 0.493950 0.000020 4 1 0 -2.187129 -0.899895 0.000143 5 1 0 -2.115223 1.940373 0.516949 6 1 0 1.593835 0.653640 -0.680651 7 1 0 1.107243 0.300015 1.019737 8 8 0 -0.033001 -0.617183 -0.453911 9 8 0 -0.095977 1.650907 -0.000263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445682 0.000000 3 C 2.239690 2.239692 0.000000 4 H 1.078277 2.314202 3.247232 0.000000 5 H 2.289851 1.078275 3.247223 2.887798 0.000000 6 H 3.172450 3.182432 1.099127 4.143988 4.104514 7 H 2.741022 2.662995 1.099144 3.651334 3.650734 8 O 1.501956 2.410427 1.430771 2.219541 3.437922 9 O 2.235951 1.387547 1.430746 3.298410 2.104436 6 7 8 9 6 H 0.000000 7 H 1.803646 0.000000 8 O 2.076775 2.076787 0.000000 9 O 2.076761 2.076788 2.313870 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 0.594850 1.064696 0.010668 2 6 0 1.228052 -0.227538 0.149168 3 6 0 -0.994189 -0.506210 0.163718 4 1 0 0.978051 2.071385 0.059812 5 1 0 2.245748 -0.520824 -0.053202 6 1 0 -1.820812 -0.948233 -0.410207 7 1 0 -1.165735 -0.637920 1.241374 8 8 0 -0.889053 0.888008 -0.139943 9 8 0 0.237862 -1.131770 -0.207445 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8282070 7.8734880 4.4009199 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 173.7881734974 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= 3.94D-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=7023223. 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) = -267.083152719 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0104 ********************************************************************** 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 -- -19.18304 -19.17901 -10.29221 -10.25775 -10.25534 Alpha occ. eigenvalues -- -1.09522 -1.00154 -0.75343 -0.64140 -0.61016 Alpha occ. eigenvalues -- -0.53030 -0.50298 -0.45771 -0.42731 -0.38633 Alpha occ. eigenvalues -- -0.37412 -0.34212 -0.31925 -0.20351 Alpha virt. eigenvalues -- -0.01160 0.08923 0.12109 0.12480 0.13863 Alpha virt. eigenvalues -- 0.15974 0.16750 0.19404 0.27817 0.32867 Alpha virt. eigenvalues -- 0.49812 0.52126 0.53000 0.54178 0.57501 Alpha virt. eigenvalues -- 0.58684 0.60008 0.64806 0.72981 0.79535 Alpha virt. eigenvalues -- 0.80687 0.85823 0.87370 0.89841 0.92743 Alpha virt. eigenvalues -- 0.95336 0.99468 1.04189 1.06163 1.19056 Alpha virt. eigenvalues -- 1.22516 1.24072 1.34469 1.41128 1.47914 Alpha virt. eigenvalues -- 1.54594 1.59585 1.61576 1.70767 1.79973 Alpha virt. eigenvalues -- 1.86200 1.86755 1.97415 2.00945 2.03891 Alpha virt. eigenvalues -- 2.06134 2.12454 2.21004 2.26547 2.33611 Alpha virt. eigenvalues -- 2.37882 2.41368 2.54582 2.60440 2.65464 Alpha virt. eigenvalues -- 2.71423 2.77211 2.87617 2.99614 3.87183 Alpha virt. eigenvalues -- 3.94003 4.08083 4.29574 4.32356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942090 0.565916 -0.053331 0.357953 -0.034959 0.004247 2 C 0.565916 4.896619 -0.057672 -0.036788 0.371529 0.005621 3 C -0.053331 -0.057672 4.673914 0.005787 0.005158 0.373188 4 H 0.357953 -0.036788 0.005787 0.524926 0.000971 -0.000185 5 H -0.034959 0.371529 0.005158 0.000971 0.511555 -0.000141 6 H 0.004247 0.005621 0.373188 -0.000185 -0.000141 0.569989 7 H 0.008899 0.004159 0.351172 0.000313 -0.000296 -0.058815 8 O 0.239027 -0.035646 0.240031 -0.029113 0.001497 -0.029487 9 O -0.071295 0.252007 0.268486 0.003000 -0.031651 -0.027108 7 8 9 1 C 0.008899 0.239027 -0.071295 2 C 0.004159 -0.035646 0.252007 3 C 0.351172 0.240031 0.268486 4 H 0.000313 -0.029113 0.003000 5 H -0.000296 0.001497 -0.031651 6 H -0.058815 -0.029487 -0.027108 7 H 0.673775 -0.059543 -0.053892 8 O -0.059543 8.188447 -0.043254 9 O -0.053892 -0.043254 8.147117 Mulliken charges: 1 1 C 0.041453 2 C 0.034254 3 C 0.193269 4 H 0.173135 5 H 0.176336 6 H 0.162692 7 H 0.134228 8 O -0.471958 9 O -0.443410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.214589 2 C 0.210591 3 C 0.490188 8 O -0.471958 9 O -0.443410 Electronic spatial extent (au): = 305.5707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7995 Y= 0.1460 Z= 0.5399 Tot= 0.9758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5140 YY= -29.0575 ZZ= -30.1540 XY= 3.2352 XZ= -0.4348 YZ= -0.1669 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3945 YY= -1.1490 ZZ= -2.2455 XY= 3.2352 XZ= -0.4348 YZ= -0.1669 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8833 YYY= 6.4670 ZZZ= -1.6756 XYY= 2.1760 XXY= -5.4871 XXZ= -1.2625 XZZ= -3.0261 YZZ= -1.4866 YYZ= 0.0560 XYZ= -0.1707 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.6532 YYYY= -151.0398 ZZZZ= -39.0729 XXXY= -3.3509 XXXZ= -0.2954 YYYX= 6.0556 YYYZ= 0.1345 ZZZX= -1.1557 ZZZY= 0.0927 XXYY= -53.6207 XXZZ= -38.4095 YYZZ= -34.2259 XXYZ= 1.9434 YYXZ= 0.4785 ZZXY= -0.9495 N-N= 1.737881734974D+02 E-N=-9.722219063982D+02 KE= 2.643384745580D+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 0.037273589 0.058173048 0.022170236 2 6 0.010656064 -0.097151220 -0.063149032 3 6 -0.000443058 0.002867518 -0.009553613 4 1 0.003022535 -0.003434288 0.000862458 5 1 -0.001474333 -0.000689538 0.007167643 6 1 -0.005846557 0.001343459 0.001227737 7 1 -0.001555296 -0.000627328 0.003504772 8 8 -0.057888786 0.030475077 0.022896023 9 8 0.016255843 0.009043271 0.014873775 ------------------------------------------------------------------- Cartesian Forces: Max 0.097151220 RMS 0.030064108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082641271 RMS 0.018678796 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 --- 0.01138 0.01324 0.01897 0.02465 0.07620 Eigenvalues --- 0.09973 0.11782 0.12006 0.13546 0.15958 Eigenvalues --- 0.21701 0.22453 0.31029 0.33777 0.33779 Eigenvalues --- 0.35931 0.36203 0.36204 0.39386 0.39930 Eigenvalues --- 0.45741 RFO step: Lambda=-4.03800017D-02 EMin= 1.13757233D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.976 Iteration 1 RMS(Cart)= 0.05970363 RMS(Int)= 0.00426711 Iteration 2 RMS(Cart)= 0.00341467 RMS(Int)= 0.00263503 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.00263502 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00263502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73194 -0.08264 0.00000 -0.19848 -0.19817 2.53377 R2 2.03765 0.00010 0.00000 0.00024 0.00024 2.03789 R3 2.83828 -0.05509 0.00000 -0.15809 -0.15966 2.67863 R4 2.03764 0.00107 0.00000 0.00260 0.00260 2.04024 R5 2.62208 0.00109 0.00000 0.00451 0.00634 2.62843 R6 2.07705 -0.00508 0.00000 -0.01310 -0.01310 2.06395 R7 2.07708 0.00285 0.00000 0.00736 0.00736 2.08444 R8 2.70377 -0.00584 0.00000 -0.00597 -0.00686 2.69690 R9 2.70372 -0.02051 0.00000 -0.03604 -0.03566 2.66806 A1 2.31107 0.00421 0.00000 0.03069 0.03129 2.34236 A2 1.91472 -0.00015 0.00000 -0.02138 -0.02268 1.89204 A3 2.05501 -0.00409 0.00000 -0.00855 -0.00783 2.04718 A4 2.26339 -0.00868 0.00000 0.00019 -0.00772 2.25567 A5 1.81865 0.02598 0.00000 0.11382 0.10916 1.92781 A6 2.03537 -0.01015 0.00000 -0.00090 -0.00822 2.02715 A7 1.92451 0.00261 0.00000 0.02137 0.02136 1.94587 A8 1.91381 0.01048 0.00000 0.02995 0.02856 1.94237 A9 1.91382 -0.00161 0.00000 -0.00899 -0.00697 1.90684 A10 1.91381 -0.00494 0.00000 -0.02178 -0.02003 1.89378 A11 1.91384 0.00400 0.00000 -0.00231 -0.00402 1.90982 A12 1.88359 -0.01081 0.00000 -0.01912 -0.02046 1.86313 A13 1.73752 0.01076 0.00000 0.04752 0.04556 1.78307 A14 1.83684 -0.02320 0.00000 -0.06361 -0.06369 1.77316 D1 -0.48137 0.00628 0.00000 0.08996 0.09105 -0.39032 D2 -2.99716 -0.00515 0.00000 -0.10960 -0.11189 -3.10905 D3 2.73814 0.00717 0.00000 0.07860 0.07783 2.81597 D4 0.22235 -0.00425 0.00000 -0.12095 -0.12512 0.09723 D5 0.16921 0.00558 0.00000 0.08759 0.08737 0.25658 D6 -2.90741 0.00594 0.00000 0.07601 0.07456 -2.83284 D7 -0.52869 0.00379 0.00000 0.11584 0.11814 -0.41055 D8 3.14139 -0.00420 0.00000 -0.04574 -0.04844 3.09295 D9 -2.58170 -0.00183 0.00000 -0.01567 -0.01286 -2.59457 D10 1.58605 -0.00858 0.00000 -0.04728 -0.04466 1.54139 D11 -0.49784 -0.00417 0.00000 -0.02070 -0.01743 -0.51527 D12 2.76384 -0.01070 0.00000 -0.09557 -0.09310 2.67074 D13 -1.40389 -0.00596 0.00000 -0.07631 -0.07367 -1.47756 D14 0.67998 -0.01603 0.00000 -0.11524 -0.11146 0.56852 Item Value Threshold Converged? Maximum Force 0.082641 0.000450 NO RMS Force 0.018679 0.000300 NO Maximum Displacement 0.161780 0.001800 NO RMS Displacement 0.060007 0.001200 NO Predicted change in Energy=-2.403254D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380524 -0.138415 0.008269 2 6 0 -1.305155 1.153121 0.360452 3 6 0 0.736823 0.505899 0.001572 4 1 0 -2.155500 -0.886808 0.055953 5 1 0 -2.099546 1.871754 0.495195 6 1 0 1.578950 0.662822 -0.675986 7 1 0 1.078813 0.264248 1.022033 8 8 0 -0.106256 -0.550885 -0.455760 9 8 0 -0.056546 1.673266 0.036358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340813 0.000000 3 C 2.213221 2.171950 0.000000 4 H 1.078403 2.230945 3.210627 0.000000 5 H 2.189719 1.079651 3.186568 2.793873 0.000000 6 H 3.141445 3.103653 1.092194 4.108918 4.045308 7 H 2.690389 2.628895 1.103038 3.566373 3.600500 8 O 1.417468 2.237677 1.427140 2.138713 3.278216 9 O 2.244080 1.390904 1.411875 3.310585 2.103279 6 7 8 9 6 H 0.000000 7 H 1.814461 0.000000 8 O 2.088421 2.062208 0.000000 9 O 2.050189 2.060564 2.278486 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.058432 0.560694 0.030871 2 6 0 0.881893 -0.766712 0.098745 3 6 0 -1.104643 0.109461 0.156751 4 1 0 1.910512 1.212505 0.140658 5 1 0 1.603633 -1.559174 -0.030644 6 1 0 -2.026676 0.181651 -0.424222 7 1 0 -1.306870 0.136742 1.240749 8 8 0 -0.206091 1.171030 -0.163258 9 8 0 -0.443245 -1.095077 -0.167335 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9879222 8.5247513 4.6175078 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 177.8395247656 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= 2.61D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_dioxoleB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.958907 0.005615 0.002478 0.283655 Ang= 32.96 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=7023223. 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) = -267.106484168 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0089 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 0.023377791 0.003395564 0.002544436 2 6 -0.012895015 -0.000114630 -0.018373378 3 6 0.003774792 -0.004044781 -0.003981087 4 1 -0.000454242 0.001046589 -0.001678031 5 1 0.000787034 0.000035809 0.007817790 6 1 -0.001447347 -0.002663029 -0.001230665 7 1 0.001262915 -0.000051646 0.001308837 8 8 -0.011124472 0.001275494 0.006104754 9 8 -0.003281456 0.001120631 0.007487344 ------------------------------------------------------------------- Cartesian Forces: Max 0.023377791 RMS 0.007266003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012519763 RMS 0.003756448 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= -2.33D-02 DEPred=-2.40D-02 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 5.0454D-01 1.3051D+00 Trust test= 9.71D-01 RLast= 4.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01175 0.01363 0.01785 0.02009 0.07707 Eigenvalues --- 0.10091 0.11606 0.11816 0.14919 0.15998 Eigenvalues --- 0.22816 0.23497 0.28313 0.33756 0.33783 Eigenvalues --- 0.35868 0.36203 0.36212 0.39232 0.42501 Eigenvalues --- 0.45858 RFO step: Lambda=-4.66762274D-03 EMin= 1.17520871D-02 Quartic linear search produced a step of 0.10099. Iteration 1 RMS(Cart)= 0.03505072 RMS(Int)= 0.00361644 Iteration 2 RMS(Cart)= 0.00192955 RMS(Int)= 0.00271801 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00271801 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00271801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53377 -0.00493 -0.02001 -0.00293 -0.02139 2.51238 R2 2.03789 -0.00047 0.00002 -0.00143 -0.00141 2.03648 R3 2.67863 -0.01252 -0.01612 -0.03297 -0.04905 2.62958 R4 2.04024 0.00042 0.00026 0.00105 0.00131 2.04156 R5 2.62843 -0.00058 0.00064 -0.00137 0.00031 2.62874 R6 2.06395 -0.00074 -0.00132 -0.00131 -0.00263 2.06132 R7 2.08444 0.00161 0.00074 0.00457 0.00531 2.08975 R8 2.69690 -0.00338 -0.00069 -0.00619 -0.00829 2.68861 R9 2.66806 0.00629 -0.00360 0.02371 0.01901 2.68706 A1 2.34236 -0.00451 0.00316 -0.02212 -0.02017 2.32220 A2 1.89204 0.00853 -0.00229 0.03873 0.03783 1.92988 A3 2.04718 -0.00397 -0.00079 -0.01413 -0.01613 2.03105 A4 2.25567 0.00535 -0.00078 0.05705 0.04640 2.30207 A5 1.92781 -0.00504 0.01102 -0.01722 -0.01236 1.91545 A6 2.02715 0.00199 -0.00083 0.03639 0.02522 2.05237 A7 1.94587 0.00025 0.00216 -0.00177 0.00023 1.94610 A8 1.94237 -0.00136 0.00288 -0.02240 -0.01930 1.92307 A9 1.90684 0.00324 -0.00070 0.02006 0.02030 1.92715 A10 1.89378 -0.00014 -0.00202 -0.00338 -0.00460 1.88918 A11 1.90982 -0.00027 -0.00041 -0.00306 -0.00327 1.90655 A12 1.86313 -0.00184 -0.00207 0.01110 0.00666 1.86980 A13 1.78307 -0.00046 0.00460 0.00031 0.00358 1.78666 A14 1.77316 0.00042 -0.00643 0.02534 0.01906 1.79221 D1 -0.39032 0.00497 0.00920 0.20430 0.21473 -0.17558 D2 -3.10905 -0.00137 -0.01130 -0.01223 -0.02476 -3.13381 D3 2.81597 0.00395 0.00786 0.15404 0.16321 2.97917 D4 0.09723 -0.00239 -0.01264 -0.06249 -0.07628 0.02095 D5 0.25658 0.00138 0.00882 0.00302 0.01219 0.26878 D6 -2.83284 0.00068 0.00753 -0.03676 -0.02924 -2.86208 D7 -0.41055 0.00376 0.01193 0.09743 0.10893 -0.30162 D8 3.09295 -0.00285 -0.00489 -0.09561 -0.09924 2.99372 D9 -2.59457 0.00012 -0.00130 0.04385 0.04354 -2.55102 D10 1.54139 0.00079 -0.00451 0.06301 0.05858 1.59997 D11 -0.51527 0.00216 -0.00176 0.06238 0.06124 -0.45403 D12 2.67074 -0.00379 -0.00940 -0.09929 -0.10852 2.56222 D13 -1.47756 -0.00158 -0.00744 -0.09062 -0.09722 -1.57479 D14 0.56852 -0.00289 -0.01126 -0.09009 -0.10070 0.46782 Item Value Threshold Converged? Maximum Force 0.012520 0.000450 NO RMS Force 0.003756 0.000300 NO Maximum Displacement 0.114413 0.001800 NO RMS Displacement 0.035247 0.001200 NO Predicted change in Energy=-3.377524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360782 -0.128408 0.002796 2 6 0 -1.334022 1.167186 0.299908 3 6 0 0.739348 0.502497 0.008229 4 1 0 -2.137360 -0.874856 0.035771 5 1 0 -2.120901 1.871648 0.527286 6 1 0 1.559798 0.636147 -0.698062 7 1 0 1.111805 0.264112 1.021812 8 8 0 -0.106170 -0.559878 -0.416837 9 8 0 -0.060657 1.676552 0.067184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329494 0.000000 3 C 2.192856 2.196759 0.000000 4 H 1.077658 2.210216 3.189563 0.000000 5 H 2.202974 1.080346 3.213257 2.790187 0.000000 6 H 3.099279 3.106789 1.090801 4.060864 4.071300 7 H 2.702989 2.705320 1.105849 3.581424 3.644052 8 O 1.391513 2.236982 1.422752 2.104708 3.295880 9 O 2.225388 1.391068 1.421932 3.289888 2.119991 6 7 8 9 6 H 0.000000 7 H 1.815786 0.000000 8 O 2.070028 2.057215 0.000000 9 O 2.072177 2.069051 2.288661 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 0.939830 0.705490 0.035967 2 6 0 1.003858 -0.622302 0.056484 3 6 0 -1.115883 -0.051238 0.136085 4 1 0 1.682341 1.479527 0.140334 5 1 0 1.841498 -1.304487 0.045041 6 1 0 -2.008370 -0.092846 -0.489681 7 1 0 -1.374439 -0.048798 1.211280 8 8 0 -0.373118 1.128987 -0.146039 9 8 0 -0.265365 -1.157124 -0.138735 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0494660 8.5546924 4.6104448 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 178.2143611722 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= 2.27D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_dioxoleB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997106 0.000633 0.003141 -0.075960 Ang= 8.72 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=7023223. 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) = -267.109680270 A.U. after 11 cycles NFock= 11 Conv=0.93D-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 -0.000201570 -0.006429613 0.001133265 2 6 -0.002235738 0.002836277 -0.005108694 3 6 0.002947559 -0.001903747 0.001556431 4 1 -0.001943248 0.000784760 -0.001445392 5 1 0.001919294 -0.000633914 0.002422481 6 1 -0.000338901 0.000748211 -0.000829813 7 1 0.001299187 0.001433428 -0.000244741 8 8 -0.001729982 0.000785984 0.001258262 9 8 0.000283397 0.002378614 0.001258202 ------------------------------------------------------------------- Cartesian Forces: Max 0.006429613 RMS 0.002199810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003343814 RMS 0.001337800 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.20D-03 DEPred=-3.38D-03 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 8.4853D-01 1.1694D+00 Trust test= 9.46D-01 RLast= 3.90D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00984 0.01316 0.01644 0.01957 0.07709 Eigenvalues --- 0.10095 0.11764 0.11945 0.15611 0.16043 Eigenvalues --- 0.22695 0.26202 0.28612 0.33776 0.33785 Eigenvalues --- 0.36019 0.36206 0.36335 0.40027 0.42190 Eigenvalues --- 0.46306 RFO step: Lambda=-1.09635655D-03 EMin= 9.84172809D-03 Quartic linear search produced a step of 0.22753. Iteration 1 RMS(Cart)= 0.03821049 RMS(Int)= 0.00171112 Iteration 2 RMS(Cart)= 0.00145418 RMS(Int)= 0.00117625 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00117625 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51238 0.00334 -0.00487 0.00867 0.00458 2.51696 R2 2.03648 0.00081 -0.00032 0.00284 0.00252 2.03900 R3 2.62958 0.00009 -0.01116 0.00206 -0.00906 2.62052 R4 2.04156 -0.00130 0.00030 -0.00443 -0.00413 2.03743 R5 2.62874 0.00138 0.00007 0.00330 0.00387 2.63261 R6 2.06132 0.00037 -0.00060 0.00140 0.00080 2.06212 R7 2.08975 -0.00010 0.00121 -0.00069 0.00052 2.09027 R8 2.68861 0.00274 -0.00189 0.00990 0.00732 2.69593 R9 2.68706 0.00123 0.00432 0.00201 0.00576 2.69283 A1 2.32220 -0.00021 -0.00459 -0.00287 -0.00835 2.31384 A2 1.92988 -0.00225 0.00861 -0.01325 -0.00432 1.92556 A3 2.03105 0.00247 -0.00367 0.01658 0.01201 2.04305 A4 2.30207 0.00053 0.01056 0.00479 0.01121 2.31328 A5 1.91545 0.00119 -0.00281 0.01316 0.00800 1.92345 A6 2.05237 -0.00151 0.00574 -0.00927 -0.00778 2.04459 A7 1.94610 -0.00023 0.00005 -0.00275 -0.00279 1.94332 A8 1.92307 0.00064 -0.00439 0.00009 -0.00422 1.91885 A9 1.92715 -0.00060 0.00462 -0.01342 -0.00839 1.91875 A10 1.88918 0.00173 -0.00105 0.02015 0.01968 1.90886 A11 1.90655 -0.00033 -0.00074 -0.00418 -0.00471 1.90184 A12 1.86980 -0.00122 0.00152 0.00085 0.00090 1.87070 A13 1.78666 0.00230 0.00082 0.02027 0.02030 1.80695 A14 1.79221 0.00022 0.00434 0.00432 0.00857 1.80078 D1 -0.17558 0.00190 0.04886 0.12344 0.17270 -0.00289 D2 -3.13381 0.00060 -0.00563 0.06495 0.05863 -3.07517 D3 2.97917 0.00134 0.03713 0.07816 0.11614 3.09531 D4 0.02095 0.00004 -0.01736 0.01968 0.00207 0.02303 D5 0.26878 -0.00016 0.00277 -0.04174 -0.03890 0.22988 D6 -2.86208 -0.00061 -0.00665 -0.07855 -0.08552 -2.94759 D7 -0.30162 0.00006 0.02479 0.01150 0.03623 -0.26539 D8 2.99372 -0.00122 -0.02258 -0.03879 -0.06014 2.93358 D9 -2.55102 0.00129 0.00991 0.06359 0.07394 -2.47709 D10 1.59997 0.00006 0.01333 0.05399 0.06732 1.66729 D11 -0.45403 0.00019 0.01393 0.04794 0.06198 -0.39205 D12 2.56222 -0.00116 -0.02469 -0.04888 -0.07351 2.48871 D13 -1.57479 -0.00206 -0.02212 -0.06394 -0.08551 -1.66029 D14 0.46782 -0.00085 -0.02291 -0.04185 -0.06421 0.40361 Item Value Threshold Converged? Maximum Force 0.003344 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.106311 0.001800 NO RMS Displacement 0.037992 0.001200 NO Predicted change in Energy=-6.713201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368884 -0.138065 0.001656 2 6 0 -1.343337 1.165190 0.275295 3 6 0 0.746848 0.500169 0.019742 4 1 0 -2.167032 -0.863799 -0.020487 5 1 0 -2.113668 1.867473 0.550641 6 1 0 1.536559 0.630284 -0.722011 7 1 0 1.166313 0.300089 1.023496 8 8 0 -0.105087 -0.579037 -0.360766 9 8 0 -0.060655 1.672696 0.080520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331918 0.000000 3 C 2.209975 2.208265 0.000000 4 H 1.078990 2.209696 3.217565 0.000000 5 H 2.208681 1.078159 3.214642 2.790857 0.000000 6 H 3.091222 3.094276 1.091224 4.054751 4.058871 7 H 2.768278 2.757997 1.106122 3.681810 3.665865 8 O 1.386719 2.231629 1.426627 2.109146 3.294006 9 O 2.235293 1.393116 1.424982 3.298610 2.115139 6 7 8 9 6 H 0.000000 7 H 1.814637 0.000000 8 O 2.070738 2.074971 0.000000 9 O 2.069244 2.068503 2.294997 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 0.993183 0.642878 0.032312 2 6 0 0.960631 -0.688589 0.044259 3 6 0 -1.127344 0.026470 0.118320 4 1 0 1.803476 1.353724 0.080723 5 1 0 1.735223 -1.436205 0.103453 6 1 0 -1.982766 0.051240 -0.558740 7 1 0 -1.450983 0.025376 1.176035 8 8 0 -0.286820 1.154686 -0.118138 9 8 0 -0.346152 -1.139522 -0.128214 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9948398 8.5511992 4.5746400 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 177.8844880934 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= 2.23D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_dioxoleB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999364 -0.000935 0.003297 0.035482 Ang= -4.09 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=7023223. 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) = -267.110331915 A.U. after 12 cycles NFock= 12 Conv=0.32D-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 -0.001081017 0.001403327 0.001724344 2 6 0.000029116 -0.000000400 -0.001859815 3 6 0.000320149 0.000568915 0.001275620 4 1 0.000186540 0.000272593 0.000189156 5 1 -0.000123010 0.000275557 -0.000304445 6 1 0.000294388 -0.000004465 -0.000528461 7 1 0.000251360 -0.000704212 -0.001078132 8 8 0.001668164 -0.001192671 -0.000890461 9 8 -0.001545690 -0.000618643 0.001472196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859815 RMS 0.000942374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002019336 RMS 0.000637186 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -6.52D-04 DEPred=-6.71D-04 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 1.4270D+00 9.1434D-01 Trust test= 9.71D-01 RLast= 3.05D-01 DXMaxT set to 9.14D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00870 0.01315 0.01620 0.01920 0.07656 Eigenvalues --- 0.10065 0.11903 0.12429 0.15723 0.16056 Eigenvalues --- 0.22700 0.26657 0.28925 0.33779 0.33782 Eigenvalues --- 0.36129 0.36207 0.36696 0.40475 0.42263 Eigenvalues --- 0.46862 RFO step: Lambda=-2.43675017D-04 EMin= 8.70101780D-03 Quartic linear search produced a step of 0.03108. Iteration 1 RMS(Cart)= 0.01756505 RMS(Int)= 0.00034970 Iteration 2 RMS(Cart)= 0.00032575 RMS(Int)= 0.00016839 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51696 -0.00083 0.00014 0.00262 0.00277 2.51973 R2 2.03900 -0.00033 0.00008 -0.00034 -0.00026 2.03873 R3 2.62052 0.00202 -0.00028 0.00860 0.00839 2.62891 R4 2.03743 0.00019 -0.00013 -0.00043 -0.00056 2.03687 R5 2.63261 -0.00104 0.00012 -0.00132 -0.00126 2.63135 R6 2.06212 0.00057 0.00002 0.00224 0.00226 2.06438 R7 2.09027 -0.00076 0.00002 -0.00253 -0.00251 2.08775 R8 2.69593 0.00005 0.00023 0.00204 0.00230 2.69824 R9 2.69283 0.00078 0.00018 0.00364 0.00377 2.69660 A1 2.31384 -0.00034 -0.00026 -0.00370 -0.00418 2.30967 A2 1.92556 0.00041 -0.00013 -0.00051 -0.00105 1.92450 A3 2.04305 -0.00009 0.00037 0.00273 0.00287 2.04592 A4 2.31328 0.00023 0.00035 0.00276 0.00293 2.31621 A5 1.92345 -0.00019 0.00025 0.00135 0.00105 1.92450 A6 2.04459 -0.00001 -0.00024 -0.00194 -0.00236 2.04222 A7 1.94332 -0.00022 -0.00009 -0.00322 -0.00331 1.94000 A8 1.91885 0.00004 -0.00013 -0.00222 -0.00229 1.91656 A9 1.91875 0.00014 -0.00026 -0.00426 -0.00449 1.91426 A10 1.90886 -0.00058 0.00061 -0.00020 0.00045 1.90931 A11 1.90184 0.00103 -0.00015 0.00958 0.00952 1.91136 A12 1.87070 -0.00041 0.00003 0.00059 0.00034 1.87104 A13 1.80695 -0.00062 0.00063 0.00055 0.00101 1.80796 A14 1.80078 0.00096 0.00027 0.01037 0.01020 1.81099 D1 -0.00289 0.00023 0.00537 0.03222 0.03758 0.03469 D2 -3.07517 -0.00036 0.00182 -0.00805 -0.00631 -3.08148 D3 3.09531 -0.00047 0.00361 -0.01180 -0.00804 3.08727 D4 0.02303 -0.00106 0.00006 -0.05207 -0.05193 -0.02890 D5 0.22988 0.00071 -0.00121 0.02637 0.02515 0.25502 D6 -2.94759 0.00013 -0.00266 -0.01019 -0.01294 -2.96053 D7 -0.26539 0.00089 0.00113 0.05361 0.05480 -0.21059 D8 2.93358 0.00039 -0.00187 0.02009 0.01839 2.95197 D9 -2.47709 0.00025 0.00230 0.01492 0.01722 -2.45986 D10 1.66729 0.00088 0.00209 0.02051 0.02253 1.68981 D11 -0.39205 0.00019 0.00193 0.00890 0.01076 -0.38130 D12 2.48871 -0.00048 -0.00228 -0.04099 -0.04333 2.44538 D13 -1.66029 0.00000 -0.00266 -0.04150 -0.04416 -1.70445 D14 0.40361 -0.00036 -0.00200 -0.03627 -0.03828 0.36533 Item Value Threshold Converged? Maximum Force 0.002019 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.053379 0.001800 NO RMS Displacement 0.017514 0.001200 NO Predicted change in Energy=-1.240889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370240 -0.141056 0.013722 2 6 0 -1.350813 1.168720 0.262767 3 6 0 0.750531 0.498972 0.025448 4 1 0 -2.171687 -0.862516 -0.019434 5 1 0 -2.121579 1.874016 0.527848 6 1 0 1.526652 0.642196 -0.729871 7 1 0 1.192137 0.284823 1.015241 8 8 0 -0.103106 -0.580026 -0.356403 9 8 0 -0.060835 1.669872 0.108768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333384 0.000000 3 C 2.215275 2.218227 0.000000 4 H 1.078852 2.208935 3.224131 0.000000 5 H 2.211187 1.077864 3.223689 2.791171 0.000000 6 H 3.091666 3.089072 1.092421 4.055439 4.050781 7 H 2.783916 2.795369 1.104792 3.701655 3.707263 8 O 1.391157 2.235678 1.427846 2.114799 3.298251 9 O 2.236746 1.392448 1.426977 3.299260 2.112811 6 7 8 9 6 H 0.000000 7 H 1.812466 0.000000 8 O 2.071091 2.075338 0.000000 9 O 2.068707 2.076052 2.297871 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 0.979781 0.666031 0.044957 2 6 0 0.980970 -0.667253 0.028657 3 6 0 -1.132442 0.001505 0.111032 4 1 0 1.775940 1.392832 0.087543 5 1 0 1.771300 -1.398327 0.080613 6 1 0 -1.971799 -0.001616 -0.588149 7 1 0 -1.485562 0.007448 1.157853 8 8 0 -0.314456 1.148797 -0.119980 9 8 0 -0.318011 -1.149053 -0.110737 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520956 8.5464774 4.5546356 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 177.6339070722 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= 2.25D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_dioxoleB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.000734 0.001377 -0.011626 Ang= 1.34 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=7023223. 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) = -267.110373810 A.U. after 11 cycles NFock= 11 Conv=0.78D-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 -0.000247596 0.003739943 -0.002043743 2 6 0.002779866 -0.003330659 0.001053092 3 6 -0.000749501 -0.000277625 -0.000953774 4 1 0.000472360 -0.000087410 0.000034920 5 1 -0.000284179 0.000253788 -0.000011106 6 1 0.000099421 -0.000284860 -0.000072687 7 1 -0.000155585 0.000290845 -0.000151112 8 8 0.000017010 -0.000142105 0.002063426 9 8 -0.001931796 -0.000161919 0.000080985 ------------------------------------------------------------------- Cartesian Forces: Max 0.003739943 RMS 0.001338211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002875672 RMS 0.000736296 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 3 4 5 DE= -4.19D-05 DEPred=-1.24D-04 R= 3.38D-01 Trust test= 3.38D-01 RLast= 1.22D-01 DXMaxT set to 9.14D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00511 0.01322 0.01801 0.03538 0.07745 Eigenvalues --- 0.10043 0.12023 0.12945 0.15705 0.16089 Eigenvalues --- 0.22723 0.26648 0.29642 0.33655 0.33781 Eigenvalues --- 0.35882 0.36210 0.36639 0.40632 0.43818 Eigenvalues --- 0.49240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.51484497D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60735 0.39265 Iteration 1 RMS(Cart)= 0.01324909 RMS(Int)= 0.00017912 Iteration 2 RMS(Cart)= 0.00020109 RMS(Int)= 0.00006104 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51973 -0.00288 -0.00109 -0.00713 -0.00821 2.51152 R2 2.03873 -0.00029 0.00010 -0.00076 -0.00066 2.03807 R3 2.62891 -0.00085 -0.00329 0.00111 -0.00224 2.62666 R4 2.03687 0.00037 0.00022 0.00027 0.00049 2.03736 R5 2.63135 -0.00179 0.00050 -0.00379 -0.00323 2.62812 R6 2.06438 0.00008 -0.00089 0.00166 0.00077 2.06515 R7 2.08775 -0.00025 0.00099 -0.00220 -0.00121 2.08654 R8 2.69824 -0.00099 -0.00090 0.00055 -0.00040 2.69784 R9 2.69660 -0.00014 -0.00148 0.00261 0.00117 2.69776 A1 2.30967 0.00019 0.00164 -0.00268 -0.00092 2.30874 A2 1.92450 0.00046 0.00041 0.00312 0.00350 1.92800 A3 2.04592 -0.00058 -0.00113 -0.00043 -0.00144 2.04448 A4 2.31621 -0.00036 -0.00115 0.00125 0.00019 2.31640 A5 1.92450 0.00069 -0.00041 0.00269 0.00237 1.92687 A6 2.04222 -0.00034 0.00093 -0.00373 -0.00271 2.03951 A7 1.94000 0.00000 0.00130 -0.00268 -0.00138 1.93862 A8 1.91656 -0.00017 0.00090 -0.00234 -0.00142 1.91514 A9 1.91426 0.00064 0.00176 0.00074 0.00253 1.91679 A10 1.90931 0.00016 -0.00018 -0.00081 -0.00097 1.90834 A11 1.91136 -0.00059 -0.00374 0.00310 -0.00062 1.91074 A12 1.87104 -0.00005 -0.00013 0.00218 0.00197 1.87301 A13 1.80796 -0.00040 -0.00040 0.00482 0.00419 1.81215 A14 1.81099 -0.00050 -0.00401 0.00548 0.00152 1.81250 D1 0.03469 -0.00057 -0.01475 0.01606 0.00131 0.03600 D2 -3.08148 0.00017 0.00248 0.00559 0.00808 -3.07340 D3 3.08727 0.00040 0.00316 0.01630 0.01943 3.10670 D4 -0.02890 0.00113 0.02039 0.00583 0.02620 -0.00270 D5 0.25502 -0.00106 -0.00987 -0.02841 -0.03833 0.21669 D6 -2.96053 -0.00023 0.00508 -0.02838 -0.02329 -2.98382 D7 -0.21059 -0.00063 -0.02152 0.01955 -0.00195 -0.21254 D8 2.95197 -0.00002 -0.00722 0.01085 0.00359 2.95556 D9 -2.45986 0.00014 -0.00676 0.04043 0.03368 -2.42618 D10 1.68981 0.00015 -0.00885 0.04579 0.03694 1.72675 D11 -0.38130 0.00079 -0.00422 0.04129 0.03708 -0.34421 D12 2.44538 0.00002 0.01701 -0.03873 -0.02173 2.42365 D13 -1.70445 0.00005 0.01734 -0.03957 -0.02221 -1.72666 D14 0.36533 -0.00011 0.01503 -0.03760 -0.02258 0.34275 Item Value Threshold Converged? Maximum Force 0.002876 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.046375 0.001800 NO RMS Displacement 0.013240 0.001200 NO Predicted change in Energy=-8.179468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372444 -0.138196 0.007411 2 6 0 -1.351316 1.165534 0.264674 3 6 0 0.751713 0.499204 0.028209 4 1 0 -2.176158 -0.855960 -0.037594 5 1 0 -2.122158 1.871540 0.528696 6 1 0 1.516666 0.637764 -0.739858 7 1 0 1.209347 0.294281 1.011940 8 8 0 -0.101529 -0.587291 -0.331862 9 8 0 -0.063064 1.668125 0.116469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329038 0.000000 3 C 2.217827 2.218703 0.000000 4 H 1.078502 2.204125 3.226953 0.000000 5 H 2.207453 1.078123 3.223806 2.786190 0.000000 6 H 3.083421 3.084307 1.092831 4.044915 4.046291 7 H 2.803883 2.806151 1.104151 3.726421 3.717552 8 O 1.389971 2.233880 1.427636 2.112549 3.296870 9 O 2.233645 1.390740 1.427595 3.295438 2.109782 6 7 8 9 6 H 0.000000 7 H 1.811414 0.000000 8 O 2.070212 2.073974 0.000000 9 O 2.071349 2.075655 2.299866 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 0.978473 0.666978 0.035402 2 6 0 0.982611 -0.662050 0.032284 3 6 0 -1.134748 -0.002821 0.101919 4 1 0 1.773557 1.394968 0.067607 5 1 0 1.774778 -1.391137 0.089312 6 1 0 -1.960337 -0.003118 -0.614099 7 1 0 -1.509845 -0.003100 1.140404 8 8 0 -0.317522 1.149288 -0.105284 9 8 0 -0.311999 -1.150570 -0.107323 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9570782 8.5627166 4.5519873 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 177.7179355904 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_dioxoleB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000345 0.001098 -0.001628 Ang= -0.23 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=7023223. 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) = -267.110452604 A.U. after 11 cycles NFock= 11 Conv=0.81D-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 -0.000446661 -0.001097824 -0.001053444 2 6 0.001181937 0.001551135 0.000829563 3 6 -0.000307191 0.000035386 -0.000272980 4 1 0.000368166 -0.000394701 0.000353389 5 1 -0.000370204 0.000079830 -0.000461269 6 1 0.000105925 0.000118213 0.000008190 7 1 0.000111523 0.000169242 -0.000002585 8 8 -0.000550033 -0.000144561 0.000114860 9 8 -0.000093462 -0.000316720 0.000484275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551135 RMS 0.000567474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001465754 RMS 0.000322337 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 3 4 5 6 DE= -7.88D-05 DEPred=-8.18D-05 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 9.31D-02 DXNew= 1.5377D+00 2.7917D-01 Trust test= 9.63D-01 RLast= 9.31D-02 DXMaxT set to 9.14D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00447 0.01294 0.01806 0.03635 0.07691 Eigenvalues --- 0.10025 0.12156 0.12905 0.15904 0.16354 Eigenvalues --- 0.22829 0.26575 0.29770 0.33569 0.33781 Eigenvalues --- 0.36208 0.36392 0.37442 0.41302 0.45457 Eigenvalues --- 0.52268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.43984942D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98197 0.02409 -0.00606 Iteration 1 RMS(Cart)= 0.00595871 RMS(Int)= 0.00003592 Iteration 2 RMS(Cart)= 0.00003763 RMS(Int)= 0.00001826 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51152 0.00147 0.00016 0.00230 0.00248 2.51400 R2 2.03807 -0.00003 0.00001 -0.00024 -0.00023 2.03784 R3 2.62666 -0.00043 0.00009 -0.00035 -0.00025 2.62641 R4 2.03736 0.00020 -0.00001 0.00058 0.00057 2.03793 R5 2.62812 -0.00043 0.00005 -0.00186 -0.00181 2.62631 R6 2.06515 0.00008 0.00000 0.00066 0.00066 2.06581 R7 2.08654 0.00001 0.00001 -0.00054 -0.00053 2.08601 R8 2.69784 0.00029 0.00002 0.00085 0.00086 2.69871 R9 2.69776 -0.00017 0.00000 0.00012 0.00011 2.69788 A1 2.30874 0.00059 -0.00001 0.00297 0.00291 2.31166 A2 1.92800 -0.00026 -0.00007 -0.00004 -0.00014 1.92786 A3 2.04448 -0.00032 0.00004 -0.00189 -0.00190 2.04259 A4 2.31640 -0.00020 0.00001 -0.00136 -0.00135 2.31505 A5 1.92687 -0.00002 -0.00004 0.00114 0.00110 1.92797 A6 2.03951 0.00022 0.00003 0.00007 0.00010 2.03961 A7 1.93862 -0.00008 0.00000 -0.00169 -0.00169 1.93693 A8 1.91514 0.00010 0.00001 0.00066 0.00068 1.91582 A9 1.91679 -0.00012 -0.00007 -0.00038 -0.00045 1.91635 A10 1.90834 0.00007 0.00002 0.00067 0.00070 1.90904 A11 1.91074 -0.00021 0.00007 -0.00127 -0.00119 1.90955 A12 1.87301 0.00025 -0.00003 0.00216 0.00208 1.87509 A13 1.81215 0.00005 -0.00007 0.00178 0.00168 1.81383 A14 1.81250 0.00003 0.00003 0.00163 0.00163 1.81413 D1 0.03600 -0.00040 0.00020 -0.02227 -0.02208 0.01392 D2 -3.07340 -0.00023 -0.00018 -0.01622 -0.01643 -3.08983 D3 3.10670 -0.00018 -0.00040 -0.00359 -0.00398 3.10272 D4 -0.00270 -0.00002 -0.00079 0.00246 0.00167 -0.00102 D5 0.21669 -0.00011 0.00084 -0.01171 -0.01086 0.20583 D6 -2.98382 0.00011 0.00034 0.00403 0.00433 -2.97949 D7 -0.21254 0.00010 0.00037 0.00785 0.00822 -0.20432 D8 2.95556 0.00025 0.00005 0.01287 0.01291 2.96847 D9 -2.42618 0.00002 -0.00050 0.01510 0.01460 -2.41158 D10 1.72675 0.00002 -0.00053 0.01635 0.01581 1.74256 D11 -0.34421 0.00009 -0.00060 0.01627 0.01566 -0.32855 D12 2.42365 0.00009 0.00013 -0.01308 -0.01295 2.41070 D13 -1.72666 -0.00023 0.00013 -0.01626 -0.01612 -1.74278 D14 0.34275 -0.00012 0.00018 -0.01492 -0.01475 0.32800 Item Value Threshold Converged? Maximum Force 0.001466 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.020487 0.001800 NO RMS Displacement 0.005957 0.001200 NO Predicted change in Energy=-1.709595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374454 -0.137523 0.003284 2 6 0 -1.351468 1.166669 0.264794 3 6 0 0.751860 0.498467 0.029554 4 1 0 -2.176095 -0.857684 -0.037277 5 1 0 -2.124000 1.874050 0.521316 6 1 0 1.511847 0.640199 -0.743346 7 1 0 1.217770 0.292990 1.008960 8 8 0 -0.102156 -0.589341 -0.326510 9 8 0 -0.062246 1.667172 0.127311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330350 0.000000 3 C 2.219546 2.219419 0.000000 4 H 1.078381 2.206640 3.227465 0.000000 5 H 2.208303 1.078424 3.225621 2.788747 0.000000 6 H 3.081078 3.080923 1.093180 4.042660 4.042418 7 H 2.813601 2.813908 1.103870 3.733226 3.728937 8 O 1.389836 2.234724 1.428094 2.111133 3.297720 9 O 2.234770 1.389783 1.427654 3.297021 2.109235 6 7 8 9 6 H 0.000000 7 H 1.810417 0.000000 8 O 2.071358 2.074655 0.000000 9 O 2.071349 2.074638 2.302042 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 0.981203 0.664856 0.032489 2 6 0 0.980641 -0.665494 0.031238 3 6 0 -1.135524 0.000302 0.097423 4 1 0 1.776222 1.392307 0.073289 5 1 0 1.771972 -1.396425 0.081567 6 1 0 -1.954438 0.001183 -0.626746 7 1 0 -1.522261 0.000355 1.131330 8 8 0 -0.313837 1.151308 -0.101232 9 8 0 -0.314840 -1.150733 -0.102060 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9579471 8.5542202 4.5457319 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 177.6692274659 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_dioxoleB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000004 0.000533 0.001359 Ang= -0.17 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=7023223. 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) = -267.110473732 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 -0.000012393 0.000289263 -0.000106770 2 6 0.000265869 0.000015615 0.000402321 3 6 0.000169823 -0.000108594 -0.000089613 4 1 0.000109085 -0.000159017 0.000019546 5 1 -0.000152083 -0.000066324 -0.000315246 6 1 -0.000002699 0.000019963 -0.000008747 7 1 0.000132264 -0.000000986 0.000063037 8 8 -0.000353691 0.000288882 0.000033805 9 8 -0.000156177 -0.000278801 0.000001667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402321 RMS 0.000180013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298907 RMS 0.000121856 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 3 4 5 6 7 DE= -2.11D-05 DEPred=-1.71D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 1.5377D+00 1.5126D-01 Trust test= 1.24D+00 RLast= 5.04D-02 DXMaxT set to 9.14D-01 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00345 0.01201 0.01699 0.03648 0.07909 Eigenvalues --- 0.10012 0.12197 0.13041 0.15600 0.16021 Eigenvalues --- 0.24312 0.26709 0.29908 0.33711 0.33891 Eigenvalues --- 0.36207 0.36551 0.37519 0.41439 0.46268 Eigenvalues --- 0.55878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.92529706D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32656 -0.22072 -0.05257 -0.05327 Iteration 1 RMS(Cart)= 0.00623049 RMS(Int)= 0.00004697 Iteration 2 RMS(Cart)= 0.00003813 RMS(Int)= 0.00003256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51400 -0.00020 0.00009 -0.00113 -0.00102 2.51298 R2 2.03784 0.00002 -0.00016 0.00012 -0.00004 2.03780 R3 2.62641 -0.00023 0.00013 -0.00148 -0.00135 2.62506 R4 2.03793 -0.00001 0.00021 -0.00007 0.00014 2.03806 R5 2.62631 -0.00006 -0.00100 -0.00008 -0.00108 2.62523 R6 2.06581 0.00001 0.00042 -0.00004 0.00038 2.06619 R7 2.08601 0.00011 -0.00044 0.00049 0.00006 2.08607 R8 2.69871 -0.00007 0.00036 -0.00016 0.00018 2.69889 R9 2.69788 0.00000 0.00036 0.00004 0.00039 2.69826 A1 2.31166 0.00019 0.00063 0.00136 0.00199 2.31364 A2 1.92786 -0.00001 0.00027 -0.00008 0.00014 1.92800 A3 2.04259 -0.00018 -0.00062 -0.00142 -0.00205 2.04054 A4 2.31505 -0.00013 -0.00026 -0.00130 -0.00157 2.31347 A5 1.92797 -0.00008 0.00067 -0.00024 0.00037 1.92834 A6 2.03961 0.00020 -0.00038 0.00117 0.00077 2.04038 A7 1.93693 -0.00005 -0.00087 -0.00017 -0.00105 1.93589 A8 1.91582 0.00008 -0.00005 0.00008 0.00005 1.91587 A9 1.91635 0.00005 -0.00012 -0.00024 -0.00034 1.91601 A10 1.90904 0.00011 0.00015 0.00120 0.00138 1.91042 A11 1.90955 0.00010 0.00005 0.00057 0.00065 1.91020 A12 1.87509 -0.00030 0.00091 -0.00148 -0.00067 1.87442 A13 1.81383 0.00022 0.00105 0.00157 0.00252 1.81635 A14 1.81413 0.00017 0.00124 0.00100 0.00214 1.81628 D1 0.01392 -0.00015 -0.00507 -0.00880 -0.01387 0.00005 D2 -3.08983 0.00005 -0.00485 0.00365 -0.00122 -3.09104 D3 3.10272 -0.00021 0.00033 -0.01225 -0.01190 3.09083 D4 -0.00102 -0.00001 0.00055 0.00020 0.00076 -0.00027 D5 0.20583 0.00004 -0.00627 -0.00117 -0.00745 0.19837 D6 -2.97949 0.00001 -0.00174 -0.00394 -0.00570 -2.98519 D7 -0.20432 -0.00002 0.00540 0.00091 0.00632 -0.19800 D8 2.96847 0.00015 0.00558 0.01122 0.01683 2.98530 D9 -2.41158 0.00008 0.00925 0.00314 0.01240 -2.39918 D10 1.74256 0.00001 0.01027 0.00252 0.01278 1.75534 D11 -0.32855 0.00000 0.00961 0.00202 0.01162 -0.31693 D12 2.41070 -0.00007 -0.00884 -0.00294 -0.01179 2.39891 D13 -1.74278 -0.00003 -0.00997 -0.00293 -0.01288 -1.75566 D14 0.32800 -0.00002 -0.00925 -0.00202 -0.01126 0.31674 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.018870 0.001800 NO RMS Displacement 0.006225 0.001200 NO Predicted change in Energy=-6.406647D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375662 -0.136667 0.003751 2 6 0 -1.351835 1.166498 0.267554 3 6 0 0.752865 0.497826 0.031061 4 1 0 -2.176653 -0.857273 -0.040962 5 1 0 -2.126905 1.875389 0.512284 6 1 0 1.506731 0.641782 -0.747683 7 1 0 1.227755 0.291815 1.006066 8 8 0 -0.103232 -0.589949 -0.320470 9 8 0 -0.062007 1.665579 0.136486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329811 0.000000 3 C 2.221251 2.220993 0.000000 4 H 1.078359 2.207070 3.228553 0.000000 5 H 2.207112 1.078496 3.228364 2.788548 0.000000 6 H 3.078770 3.078544 1.093380 4.039052 4.038888 7 H 2.822412 2.822190 1.103900 3.742548 3.742362 8 O 1.389123 2.233805 1.428191 2.109185 3.296456 9 O 2.234144 1.389214 1.427858 3.296665 2.109277 6 7 8 9 6 H 0.000000 7 H 1.809956 0.000000 8 O 2.071630 2.075748 0.000000 9 O 2.071438 2.075304 2.301720 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 0.982451 0.663359 0.031838 2 6 0 0.980101 -0.666450 0.031680 3 6 0 -1.137086 0.001761 0.093541 4 1 0 1.777038 1.391341 0.070998 5 1 0 1.772332 -1.397203 0.070715 6 1 0 -1.948974 0.003188 -0.638794 7 1 0 -1.535075 0.002299 1.123201 8 8 0 -0.311621 1.151380 -0.098069 9 8 0 -0.315644 -1.150336 -0.097989 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9530821 8.5625790 4.5438336 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 177.6785348049 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= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_dioxoleB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000559 0.000558 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110478741 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 -0.000105425 -0.000229495 -0.000118474 2 6 -0.000255884 0.000426991 0.000072309 3 6 -0.000080250 -0.000081223 -0.000064243 4 1 -0.000023991 -0.000019244 0.000044138 5 1 0.000049327 -0.000058581 0.000034174 6 1 0.000012197 -0.000008989 0.000000511 7 1 0.000000713 -0.000035282 0.000013909 8 8 0.000301273 -0.000074655 0.000018110 9 8 0.000102040 0.000080478 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426991 RMS 0.000132380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345370 RMS 0.000082457 Search for a local minimum. Step number 8 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -5.01D-06 DEPred=-6.41D-06 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 4.08D-02 DXNew= 1.5377D+00 1.2229D-01 Trust test= 7.82D-01 RLast= 4.08D-02 DXMaxT set to 9.14D-01 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00305 0.01136 0.01865 0.03663 0.07943 Eigenvalues --- 0.10004 0.12213 0.13140 0.15433 0.16042 Eigenvalues --- 0.24667 0.26768 0.30729 0.33684 0.33847 Eigenvalues --- 0.36217 0.36621 0.37590 0.42221 0.46256 Eigenvalues --- 0.58178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.20060887D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79363 0.31630 -0.10788 0.00202 -0.00407 Iteration 1 RMS(Cart)= 0.00068010 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51298 0.00035 0.00048 0.00012 0.00060 2.51358 R2 2.03780 0.00003 -0.00002 0.00010 0.00008 2.03788 R3 2.62506 0.00021 0.00028 0.00037 0.00066 2.62572 R4 2.03806 -0.00007 0.00003 -0.00021 -0.00017 2.03789 R5 2.62523 0.00012 0.00001 0.00025 0.00026 2.62549 R6 2.06619 0.00001 0.00001 -0.00001 0.00000 2.06618 R7 2.08607 0.00002 -0.00008 0.00015 0.00007 2.08614 R8 2.69889 -0.00008 0.00007 -0.00029 -0.00023 2.69866 R9 2.69826 0.00011 -0.00005 0.00021 0.00016 2.69842 A1 2.31364 -0.00002 -0.00011 0.00005 -0.00006 2.31358 A2 1.92800 0.00001 -0.00004 0.00009 0.00004 1.92804 A3 2.04054 0.00001 0.00022 -0.00010 0.00012 2.04066 A4 2.31347 0.00005 0.00019 -0.00009 0.00010 2.31357 A5 1.92834 -0.00011 0.00005 -0.00037 -0.00031 1.92803 A6 2.04038 0.00006 -0.00016 0.00044 0.00028 2.04066 A7 1.93589 0.00000 0.00001 -0.00001 0.00001 1.93589 A8 1.91587 -0.00003 0.00005 -0.00007 -0.00002 1.91585 A9 1.91601 -0.00001 0.00001 0.00006 0.00007 1.91608 A10 1.91042 -0.00006 -0.00021 -0.00012 -0.00033 1.91009 A11 1.91020 -0.00001 -0.00023 0.00030 0.00008 1.91028 A12 1.87442 0.00011 0.00037 -0.00017 0.00019 1.87462 A13 1.81635 -0.00003 -0.00032 0.00017 -0.00016 1.81619 A14 1.81628 0.00003 -0.00022 0.00029 0.00007 1.81634 D1 0.00005 0.00000 0.00059 -0.00101 -0.00042 -0.00037 D2 -3.09104 -0.00005 -0.00156 -0.00057 -0.00214 -3.09318 D3 3.09083 0.00006 0.00203 0.00009 0.00212 3.09295 D4 -0.00027 0.00001 -0.00013 0.00053 0.00040 0.00013 D5 0.19837 -0.00002 0.00037 -0.00041 -0.00005 0.19833 D6 -2.98519 0.00002 0.00155 0.00050 0.00204 -2.98314 D7 -0.19800 0.00002 -0.00018 -0.00037 -0.00055 -0.19856 D8 2.98530 -0.00002 -0.00197 0.00000 -0.00197 2.98333 D9 -2.39918 -0.00002 -0.00081 0.00029 -0.00052 -2.39971 D10 1.75534 0.00004 -0.00073 0.00043 -0.00031 1.75503 D11 -0.31693 0.00002 -0.00056 0.00023 -0.00033 -0.31726 D12 2.39891 0.00003 0.00079 -0.00004 0.00075 2.39966 D13 -1.75566 0.00002 0.00066 0.00019 0.00086 -1.75481 D14 0.31674 0.00001 0.00050 0.00012 0.00062 0.31736 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.001819 0.001800 NO RMS Displacement 0.000680 0.001200 YES Predicted change in Energy=-4.627007D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375741 -0.136580 0.003004 2 6 0 -1.352041 1.166865 0.267048 3 6 0 0.752837 0.497841 0.030953 4 1 0 -2.176514 -0.857588 -0.040085 5 1 0 -2.126866 1.875376 0.513247 6 1 0 1.507277 0.641631 -0.747263 7 1 0 1.227010 0.291628 1.006306 8 8 0 -0.102894 -0.589939 -0.320958 9 8 0 -0.062010 1.665766 0.135834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330131 0.000000 3 C 2.221288 2.221226 0.000000 4 H 1.078400 2.207373 3.228519 0.000000 5 H 2.207375 1.078404 3.228452 2.788860 0.000000 6 H 3.079011 3.079026 1.093378 4.039564 4.039556 7 H 2.822107 2.822064 1.103937 3.741604 3.741637 8 O 1.389470 2.234385 1.428070 2.109603 3.296989 9 O 2.234275 1.389352 1.427944 3.296876 2.109504 6 7 8 9 6 H 0.000000 7 H 1.809988 0.000000 8 O 2.071510 2.075436 0.000000 9 O 2.071564 2.075463 2.301855 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 0.981307 0.665241 0.031471 2 6 0 0.981536 -0.664890 0.031548 3 6 0 -1.137019 -0.000288 0.093804 4 1 0 1.774467 1.394745 0.072295 5 1 0 1.774970 -1.394115 0.072165 6 1 0 -1.949425 -0.000335 -0.637955 7 1 0 -1.534288 -0.000287 1.123782 8 8 0 -0.314049 1.150903 -0.098188 9 8 0 -0.313534 -1.150951 -0.098215 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9515674 8.5607233 4.5430747 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 177.6624572445 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_dioxoleB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000043 -0.000931 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110479130 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 0.000038480 0.000001711 0.000019310 2 6 -0.000019879 -0.000048204 -0.000009792 3 6 -0.000065631 -0.000061263 -0.000012696 4 1 0.000004023 0.000000800 -0.000011229 5 1 0.000005404 -0.000001219 -0.000003946 6 1 0.000000863 0.000015034 0.000000908 7 1 0.000006315 0.000010266 0.000004055 8 8 -0.000021212 0.000030358 0.000011019 9 8 0.000051637 0.000052517 0.000002372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065631 RMS 0.000027484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047483 RMS 0.000015469 Search for a local minimum. Step number 9 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -3.89D-07 DEPred=-4.63D-07 R= 8.41D-01 Trust test= 8.41D-01 RLast= 4.62D-03 DXMaxT set to 9.14D-01 ITU= 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00331 0.01164 0.02008 0.03703 0.08009 Eigenvalues --- 0.09994 0.12304 0.13215 0.15412 0.16049 Eigenvalues --- 0.24041 0.26676 0.33271 0.33689 0.33797 Eigenvalues --- 0.36155 0.36415 0.36845 0.42889 0.46379 Eigenvalues --- 0.59070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.69997140D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82201 0.14864 0.04167 -0.01379 0.00147 Iteration 1 RMS(Cart)= 0.00008906 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51358 -0.00002 -0.00003 0.00002 -0.00001 2.51357 R2 2.03788 0.00000 -0.00001 0.00001 -0.00001 2.03788 R3 2.62572 -0.00005 -0.00008 -0.00004 -0.00012 2.62560 R4 2.03789 -0.00001 0.00003 -0.00005 -0.00002 2.03787 R5 2.62549 0.00003 -0.00003 0.00010 0.00007 2.62556 R6 2.06618 0.00000 0.00000 0.00001 0.00000 2.06619 R7 2.08614 0.00000 -0.00002 0.00003 0.00001 2.08615 R8 2.69866 -0.00003 0.00005 -0.00013 -0.00008 2.69858 R9 2.69842 0.00000 -0.00004 0.00005 0.00001 2.69843 A1 2.31358 0.00000 -0.00001 0.00000 -0.00001 2.31357 A2 1.92804 0.00000 -0.00002 0.00004 0.00003 1.92807 A3 2.04066 -0.00001 0.00002 -0.00006 -0.00004 2.04062 A4 2.31357 0.00000 0.00001 -0.00001 0.00000 2.31357 A5 1.92803 0.00001 0.00006 -0.00002 0.00004 1.92807 A6 2.04066 -0.00001 -0.00007 0.00003 -0.00004 2.04062 A7 1.93589 0.00000 0.00001 -0.00005 -0.00003 1.93586 A8 1.91585 0.00001 0.00001 0.00003 0.00005 1.91590 A9 1.91608 -0.00002 -0.00001 -0.00011 -0.00012 1.91596 A10 1.91009 0.00000 0.00003 0.00002 0.00005 1.91014 A11 1.91028 -0.00001 -0.00005 -0.00001 -0.00006 1.91022 A12 1.87462 0.00003 0.00001 0.00011 0.00012 1.87474 A13 1.81619 0.00000 -0.00003 -0.00001 -0.00004 1.81615 A14 1.81634 -0.00004 -0.00006 -0.00008 -0.00014 1.81621 D1 -0.00037 0.00000 0.00021 0.00015 0.00036 -0.00001 D2 -3.09318 0.00001 0.00020 0.00020 0.00040 -3.09279 D3 3.09295 0.00000 -0.00011 -0.00005 -0.00016 3.09279 D4 0.00013 0.00000 -0.00011 -0.00001 -0.00012 0.00001 D5 0.19833 0.00000 0.00015 -0.00008 0.00007 0.19840 D6 -2.98314 0.00000 -0.00011 -0.00024 -0.00035 -2.98349 D7 -0.19856 0.00000 0.00002 0.00010 0.00012 -0.19844 D8 2.98333 0.00001 0.00001 0.00014 0.00015 2.98348 D9 -2.39971 0.00000 -0.00014 0.00016 0.00002 -2.39969 D10 1.75503 0.00000 -0.00018 0.00018 0.00000 1.75503 D11 -0.31726 -0.00001 -0.00014 0.00012 -0.00003 -0.31729 D12 2.39966 0.00001 0.00008 -0.00008 0.00000 2.39966 D13 -1.75481 -0.00002 0.00006 -0.00021 -0.00015 -1.75496 D14 0.31736 0.00000 0.00007 -0.00013 -0.00006 0.31730 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000261 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.925381D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0784 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0934 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1039 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4281 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,4) 132.5583 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.4688 -DE/DX = 0.0 ! ! A3 A(4,1,8) 116.9212 -DE/DX = 0.0 ! ! A4 A(1,2,5) 132.558 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.4678 -DE/DX = 0.0 ! ! A6 A(5,2,9) 116.9215 -DE/DX = 0.0 ! ! A7 A(6,3,7) 110.9184 -DE/DX = 0.0 ! ! A8 A(6,3,8) 109.7702 -DE/DX = 0.0 ! ! A9 A(6,3,9) 109.7833 -DE/DX = 0.0 ! ! A10 A(7,3,8) 109.4399 -DE/DX = 0.0 ! ! A11 A(7,3,9) 109.4507 -DE/DX = 0.0 ! ! A12 A(8,3,9) 107.4076 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0601 -DE/DX = 0.0 ! ! A14 A(2,9,3) 104.0687 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.0212 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -177.2263 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 177.2128 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0076 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) 11.3633 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) -170.9215 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) -11.3766 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) 170.932 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -137.4931 -DE/DX = 0.0 ! ! D10 D(7,3,8,1) 100.5557 -DE/DX = 0.0 ! ! D11 D(9,3,8,1) -18.1775 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 137.4904 -DE/DX = 0.0 ! ! D13 D(7,3,9,2) -100.5431 -DE/DX = 0.0 ! ! D14 D(8,3,9,2) 18.1832 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375741 -0.136580 0.003004 2 6 0 -1.352041 1.166865 0.267048 3 6 0 0.752837 0.497841 0.030953 4 1 0 -2.176514 -0.857588 -0.040085 5 1 0 -2.126866 1.875376 0.513247 6 1 0 1.507277 0.641631 -0.747263 7 1 0 1.227010 0.291628 1.006306 8 8 0 -0.102894 -0.589939 -0.320958 9 8 0 -0.062010 1.665766 0.135834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330131 0.000000 3 C 2.221288 2.221226 0.000000 4 H 1.078400 2.207373 3.228519 0.000000 5 H 2.207375 1.078404 3.228452 2.788860 0.000000 6 H 3.079011 3.079026 1.093378 4.039564 4.039556 7 H 2.822107 2.822064 1.103937 3.741604 3.741637 8 O 1.389470 2.234385 1.428070 2.109603 3.296989 9 O 2.234275 1.389352 1.427944 3.296876 2.109504 6 7 8 9 6 H 0.000000 7 H 1.809988 0.000000 8 O 2.071510 2.075436 0.000000 9 O 2.071564 2.075463 2.301855 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 0.981307 0.665241 0.031471 2 6 0 0.981536 -0.664890 0.031548 3 6 0 -1.137019 -0.000288 0.093804 4 1 0 1.774467 1.394745 0.072295 5 1 0 1.774970 -1.394115 0.072165 6 1 0 -1.949425 -0.000335 -0.637955 7 1 0 -1.534288 -0.000287 1.123782 8 8 0 -0.314049 1.150903 -0.098188 9 8 0 -0.313534 -1.150951 -0.098215 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9515674 8.5607233 4.5430747 ********************************************************************** 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 -19.17675 -10.29284 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10931 -1.01364 -0.76948 -0.65007 -0.61311 Alpha occ. eigenvalues -- -0.53937 -0.50517 -0.45207 -0.44144 -0.38871 Alpha occ. eigenvalues -- -0.36713 -0.35247 -0.33768 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11561 0.11925 0.13058 0.14113 Alpha virt. eigenvalues -- 0.16651 0.16679 0.19471 0.32416 0.39148 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53321 0.54518 0.58044 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66867 0.72945 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83254 0.86843 0.89892 0.96007 Alpha virt. eigenvalues -- 1.00705 1.03436 1.05748 1.05963 1.15366 Alpha virt. eigenvalues -- 1.21342 1.28707 1.39391 1.44135 1.45440 Alpha virt. eigenvalues -- 1.51814 1.57128 1.68540 1.71646 1.86116 Alpha virt. eigenvalues -- 1.91136 1.93714 1.97936 1.99314 2.06406 Alpha virt. eigenvalues -- 2.14242 2.18733 2.24267 2.26748 2.37796 Alpha virt. eigenvalues -- 2.42046 2.52263 2.55129 2.68956 2.71581 Alpha virt. eigenvalues -- 2.72854 2.86861 2.90456 3.10259 3.91133 Alpha virt. eigenvalues -- 4.02924 4.14596 4.29394 4.33730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824627 0.629354 -0.060686 0.372547 -0.041799 0.004573 2 C 0.629354 4.824581 -0.060699 -0.041800 0.372553 0.004577 3 C -0.060686 -0.060699 4.655088 0.006377 0.006378 0.370648 4 H 0.372547 -0.041800 0.006377 0.529482 0.000925 -0.000198 5 H -0.041799 0.372553 0.006378 0.000925 0.529476 -0.000197 6 H 0.004573 0.004577 0.370648 -0.000198 -0.000197 0.593370 7 H 0.007497 0.007488 0.352116 -0.000051 -0.000051 -0.067024 8 O 0.249799 -0.046085 0.264387 -0.034814 0.002674 -0.032260 9 O -0.046110 0.249835 0.264453 0.002674 -0.034818 -0.032259 7 8 9 1 C 0.007497 0.249799 -0.046110 2 C 0.007488 -0.046085 0.249835 3 C 0.352116 0.264387 0.264453 4 H -0.000051 -0.034814 0.002674 5 H -0.000051 0.002674 -0.034818 6 H -0.067024 -0.032260 -0.032259 7 H 0.673676 -0.054133 -0.054126 8 O -0.054133 8.165894 -0.042699 9 O -0.054126 -0.042699 8.165718 Mulliken charges: 1 1 C 0.060198 2 C 0.060196 3 C 0.201939 4 H 0.164858 5 H 0.164862 6 H 0.158771 7 H 0.134609 8 O -0.472762 9 O -0.472668 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225056 2 C 0.225057 3 C 0.495318 8 O -0.472762 9 O -0.472668 Electronic spatial extent (au): = 296.4343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5945 Y= -0.0005 Z= 0.3879 Tot= 0.7098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0476 YY= -30.8552 ZZ= -29.5571 XY= 0.0016 XZ= 0.1007 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7724 YY= -3.0352 ZZ= -1.7371 XY= 0.0016 XZ= 0.1007 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1021 YYY= 0.0021 ZZZ= -0.8343 XYY= 6.3068 XXY= -0.0029 XXZ= -0.3964 XZZ= -3.2719 YZZ= -0.0008 YYZ= 0.3647 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6598 YYYY= -155.0365 ZZZZ= -35.1749 XXXY= -0.0042 XXXZ= 3.0447 YYYX= 0.0040 YYYZ= 0.0006 ZZZX= -0.1105 ZZZY= 0.0004 XXYY= -46.7624 XXZZ= -36.6571 YYZZ= -32.2955 XXYZ= 0.0014 YYXZ= 0.0885 ZZXY= -0.0005 N-N= 1.776624572445D+02 E-N=-9.803306043256D+02 KE= 2.647881961002D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d)|C3H4O2|FP1615|21-F eb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-1.3757414969,-0.1365795631,0.003 0040197|C,-1.3520409741,1.1668649467,0.2670480755|C,0.7528373651,0.497 8409054,0.0309525079|H,-2.1765136913,-0.8575883578,-0.0400848119|H,-2. 1268657748,1.8753764954,0.5132470005|H,1.5072774496,0.6416306276,-0.74 72631058|H,1.2270095838,0.2916284641,1.0063060486|O,-0.1028942594,-0.5 899390683,-0.3209575447|O,-0.0620101121,1.66576588,0.1358341403||Versi on=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=4.106e-009|RMSF=2.7 48e-005|Dipole=-0.2215876,-0.0296418,0.1673683|Quadrupole=3.5071407,-2 .2183163,-1.2888244,-0.0131112,-0.4515815,-0.187902|PG=C01 [X(C3H4O2)] ||@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 3 minutes 25.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 21:49:48 2018. 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_dioxoleB3L.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3757414969,-0.1365795631,0.0030040197 C,0,-1.3520409741,1.1668649467,0.2670480755 C,0,0.7528373651,0.4978409054,0.0309525079 H,0,-2.1765136913,-0.8575883578,-0.0400848119 H,0,-2.1268657748,1.8753764954,0.5132470005 H,0,1.5072774496,0.6416306276,-0.7472631058 H,0,1.2270095838,0.2916284641,1.0063060486 O,0,-0.1028942594,-0.5899390683,-0.3209575447 O,0,-0.0620101121,1.66576588,0.1358341403 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0784 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3895 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3894 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0934 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.1039 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4281 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 132.5583 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.4688 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 116.9212 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 132.558 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 110.4678 calculate D2E/DX2 analytically ! ! A6 A(5,2,9) 116.9215 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 110.9184 calculate D2E/DX2 analytically ! ! A8 A(6,3,8) 109.7702 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 109.7833 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 109.4399 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 109.4507 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 107.4076 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.0601 calculate D2E/DX2 analytically ! ! A14 A(2,9,3) 104.0687 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -0.0212 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -177.2263 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) 177.2128 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0076 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,3) 11.3633 calculate D2E/DX2 analytically ! ! D6 D(4,1,8,3) -170.9215 calculate D2E/DX2 analytically ! ! D7 D(1,2,9,3) -11.3766 calculate D2E/DX2 analytically ! ! D8 D(5,2,9,3) 170.932 calculate D2E/DX2 analytically ! ! D9 D(6,3,8,1) -137.4931 calculate D2E/DX2 analytically ! ! D10 D(7,3,8,1) 100.5557 calculate D2E/DX2 analytically ! ! D11 D(9,3,8,1) -18.1775 calculate D2E/DX2 analytically ! ! D12 D(6,3,9,2) 137.4904 calculate D2E/DX2 analytically ! ! D13 D(7,3,9,2) -100.5431 calculate D2E/DX2 analytically ! ! D14 D(8,3,9,2) 18.1832 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 -1.375741 -0.136580 0.003004 2 6 0 -1.352041 1.166865 0.267048 3 6 0 0.752837 0.497841 0.030953 4 1 0 -2.176514 -0.857588 -0.040085 5 1 0 -2.126866 1.875376 0.513247 6 1 0 1.507277 0.641631 -0.747263 7 1 0 1.227010 0.291628 1.006306 8 8 0 -0.102894 -0.589939 -0.320958 9 8 0 -0.062010 1.665766 0.135834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330131 0.000000 3 C 2.221288 2.221226 0.000000 4 H 1.078400 2.207373 3.228519 0.000000 5 H 2.207375 1.078404 3.228452 2.788860 0.000000 6 H 3.079011 3.079026 1.093378 4.039564 4.039556 7 H 2.822107 2.822064 1.103937 3.741604 3.741637 8 O 1.389470 2.234385 1.428070 2.109603 3.296989 9 O 2.234275 1.389352 1.427944 3.296876 2.109504 6 7 8 9 6 H 0.000000 7 H 1.809988 0.000000 8 O 2.071510 2.075436 0.000000 9 O 2.071564 2.075463 2.301855 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 0.981307 0.665241 0.031471 2 6 0 0.981536 -0.664890 0.031548 3 6 0 -1.137019 -0.000288 0.093804 4 1 0 1.774467 1.394745 0.072295 5 1 0 1.774970 -1.394115 0.072165 6 1 0 -1.949425 -0.000335 -0.637955 7 1 0 -1.534288 -0.000287 1.123782 8 8 0 -0.314049 1.150903 -0.098188 9 8 0 -0.313534 -1.150951 -0.098215 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9515674 8.5607233 4.5430747 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 177.6624572445 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_dioxoleB3L.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=7023223. 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) = -267.110479130 A.U. after 1 cycles NFock= 1 Conv=0.24D-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 4.68D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.20D-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= 3.50D-13 9.91D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 158 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 -19.17675 -10.29284 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10931 -1.01364 -0.76948 -0.65007 -0.61311 Alpha occ. eigenvalues -- -0.53937 -0.50517 -0.45207 -0.44144 -0.38871 Alpha occ. eigenvalues -- -0.36713 -0.35247 -0.33768 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11561 0.11925 0.13058 0.14113 Alpha virt. eigenvalues -- 0.16651 0.16679 0.19471 0.32416 0.39148 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53321 0.54518 0.58044 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66867 0.72945 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83254 0.86843 0.89892 0.96007 Alpha virt. eigenvalues -- 1.00705 1.03436 1.05748 1.05963 1.15366 Alpha virt. eigenvalues -- 1.21342 1.28707 1.39391 1.44135 1.45440 Alpha virt. eigenvalues -- 1.51814 1.57128 1.68540 1.71646 1.86116 Alpha virt. eigenvalues -- 1.91136 1.93714 1.97936 1.99314 2.06406 Alpha virt. eigenvalues -- 2.14242 2.18733 2.24267 2.26748 2.37796 Alpha virt. eigenvalues -- 2.42046 2.52263 2.55129 2.68956 2.71581 Alpha virt. eigenvalues -- 2.72854 2.86861 2.90456 3.10259 3.91133 Alpha virt. eigenvalues -- 4.02924 4.14596 4.29394 4.33730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824627 0.629354 -0.060686 0.372547 -0.041799 0.004573 2 C 0.629354 4.824582 -0.060699 -0.041800 0.372553 0.004577 3 C -0.060686 -0.060699 4.655088 0.006377 0.006378 0.370648 4 H 0.372547 -0.041800 0.006377 0.529482 0.000925 -0.000198 5 H -0.041799 0.372553 0.006378 0.000925 0.529476 -0.000197 6 H 0.004573 0.004577 0.370648 -0.000198 -0.000197 0.593370 7 H 0.007497 0.007488 0.352116 -0.000051 -0.000051 -0.067024 8 O 0.249799 -0.046085 0.264387 -0.034814 0.002674 -0.032260 9 O -0.046110 0.249835 0.264453 0.002674 -0.034818 -0.032259 7 8 9 1 C 0.007497 0.249799 -0.046110 2 C 0.007488 -0.046085 0.249835 3 C 0.352116 0.264387 0.264453 4 H -0.000051 -0.034814 0.002674 5 H -0.000051 0.002674 -0.034818 6 H -0.067024 -0.032260 -0.032259 7 H 0.673676 -0.054133 -0.054126 8 O -0.054133 8.165894 -0.042699 9 O -0.054126 -0.042699 8.165718 Mulliken charges: 1 1 C 0.060198 2 C 0.060196 3 C 0.201938 4 H 0.164858 5 H 0.164862 6 H 0.158771 7 H 0.134609 8 O -0.472762 9 O -0.472668 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225056 2 C 0.225057 3 C 0.495318 8 O -0.472762 9 O -0.472668 APT charges: 1 1 C 0.237530 2 C 0.237601 3 C 0.770032 4 H 0.082464 5 H 0.082467 6 H -0.046110 7 H -0.097159 8 O -0.633373 9 O -0.633451 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.319994 2 C 0.320067 3 C 0.626763 8 O -0.633373 9 O -0.633451 Electronic spatial extent (au): = 296.4343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5945 Y= -0.0005 Z= 0.3879 Tot= 0.7098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0476 YY= -30.8552 ZZ= -29.5571 XY= 0.0016 XZ= 0.1007 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7724 YY= -3.0352 ZZ= -1.7371 XY= 0.0016 XZ= 0.1007 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1021 YYY= 0.0021 ZZZ= -0.8343 XYY= 6.3068 XXY= -0.0029 XXZ= -0.3964 XZZ= -3.2719 YZZ= -0.0008 YYZ= 0.3647 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6598 YYYY= -155.0365 ZZZZ= -35.1749 XXXY= -0.0042 XXXZ= 3.0447 YYYX= 0.0040 YYYZ= 0.0006 ZZZX= -0.1105 ZZZY= 0.0004 XXYY= -46.7624 XXZZ= -36.6571 YYZZ= -32.2955 XXYZ= 0.0014 YYXZ= 0.0885 ZZXY= -0.0005 N-N= 1.776624572445D+02 E-N=-9.803306051379D+02 KE= 2.647881960225D+02 Exact polarizability: 40.132 0.000 37.496 -0.076 -0.001 22.090 Approx polarizability: 51.839 -0.004 68.278 0.489 -0.003 30.556 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 --- -0.0006 -0.0004 0.0010 2.1691 6.5742 8.0791 Low frequencies --- 152.6039 509.6995 715.4972 Diagonal vibrational polarizability: 4.9492059 3.8899320 16.5787121 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 -- 152.6037 509.6995 715.4972 Red. masses -- 2.6204 4.5509 1.4431 Frc consts -- 0.0360 0.6966 0.4353 IR Inten -- 11.3003 0.1340 44.2578 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 6 -0.02 0.00 0.10 0.01 0.00 -0.34 0.02 0.00 0.09 3 6 0.06 0.00 0.18 0.00 0.07 0.00 -0.04 0.00 -0.01 4 1 -0.03 0.00 0.21 -0.03 0.01 0.58 0.02 0.05 -0.69 5 1 -0.03 0.00 0.21 0.03 0.01 -0.58 0.02 -0.05 -0.69 6 1 -0.25 0.00 0.54 0.00 -0.03 0.00 -0.04 0.00 -0.01 7 1 0.55 0.00 0.37 0.00 0.13 0.00 -0.06 0.00 -0.01 8 8 -0.01 -0.02 -0.18 -0.01 -0.03 -0.18 0.00 -0.09 -0.02 9 8 -0.01 0.02 -0.18 0.01 -0.03 0.18 0.00 0.09 -0.02 4 5 6 A A A Frequencies -- 724.7294 780.2506 885.4490 Red. masses -- 3.6487 1.2720 8.1858 Frc consts -- 1.1291 0.4563 3.7813 IR Inten -- 13.0155 0.1966 15.8405 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 6 -0.11 -0.01 0.07 0.00 -0.01 0.11 -0.19 0.33 0.00 3 6 0.14 0.00 -0.05 0.00 0.01 0.00 0.00 -0.26 0.00 4 1 0.13 -0.22 -0.53 -0.06 0.01 0.70 0.20 0.34 0.16 5 1 0.13 0.22 -0.53 0.06 0.01 -0.70 -0.20 0.34 -0.16 6 1 0.08 0.00 0.04 0.00 -0.01 0.00 0.00 0.24 0.00 7 1 0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 8 8 0.01 0.26 0.00 -0.01 0.00 -0.01 0.28 -0.18 0.00 9 8 0.01 -0.26 0.00 0.01 0.00 0.01 -0.28 -0.18 0.00 7 8 9 A A A Frequencies -- 943.8853 1008.8637 1023.7756 Red. masses -- 3.4682 4.6294 5.4014 Frc consts -- 1.8205 2.7762 3.3356 IR Inten -- 90.8809 15.8493 15.8740 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 6 0.05 0.03 0.02 -0.32 0.03 0.01 -0.22 0.00 -0.02 3 6 0.00 0.34 0.00 0.00 0.14 0.00 0.45 0.00 -0.12 4 1 -0.33 0.32 -0.10 0.50 -0.16 -0.01 -0.32 0.08 0.01 5 1 0.32 0.32 0.10 -0.49 -0.16 0.01 -0.32 -0.08 0.01 6 1 0.00 0.58 0.00 0.00 -0.11 0.00 0.39 0.00 -0.05 7 1 0.00 0.18 0.00 0.00 -0.38 0.00 0.49 0.00 -0.08 8 8 -0.02 -0.19 0.04 -0.19 -0.05 0.00 -0.01 -0.17 0.07 9 8 0.02 -0.19 -0.04 0.19 -0.05 0.00 -0.01 0.17 0.07 10 11 12 A A A Frequencies -- 1121.0357 1167.1914 1205.4901 Red. masses -- 1.7689 1.5618 2.3227 Frc consts -- 1.3097 1.2536 1.9887 IR Inten -- 34.1704 14.4730 171.1693 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 6 0.11 -0.06 0.01 0.02 -0.03 0.01 0.11 0.02 0.01 3 6 0.04 0.00 -0.09 0.09 0.00 0.16 0.12 0.00 -0.03 4 1 -0.31 0.54 -0.03 -0.13 0.20 -0.03 0.50 -0.43 0.04 5 1 -0.31 -0.54 -0.03 -0.13 -0.20 -0.03 0.50 0.43 0.04 6 1 -0.19 0.00 0.16 0.59 0.00 -0.37 0.10 0.00 -0.02 7 1 0.32 0.00 0.01 -0.58 0.00 -0.09 0.05 0.00 -0.05 8 8 -0.08 0.04 0.02 -0.04 0.03 -0.05 -0.17 -0.02 0.00 9 8 -0.08 -0.04 0.02 -0.04 -0.03 -0.05 -0.17 0.02 0.00 13 14 15 A A A Frequencies -- 1220.5648 1315.5478 1466.6896 Red. masses -- 1.0788 1.2804 1.3628 Frc consts -- 0.9469 1.3056 1.7273 IR Inten -- 0.7441 2.4696 8.3126 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 6 0.03 0.00 0.01 0.08 0.06 0.01 -0.06 -0.04 -0.01 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 4 1 0.06 -0.10 0.00 0.40 -0.46 0.04 -0.12 0.17 -0.01 5 1 -0.06 -0.10 0.00 -0.40 -0.46 -0.04 0.12 0.17 0.01 6 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 7 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 8 8 -0.01 0.01 -0.03 -0.02 -0.04 0.01 -0.05 0.02 0.00 9 8 0.01 0.02 0.03 0.02 -0.04 -0.01 0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.4051 1702.5945 2973.8760 Red. masses -- 1.1056 5.8149 1.0725 Frc consts -- 1.6003 9.9315 5.5883 IR Inten -- 7.2759 29.6401 125.8326 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 6 -0.01 0.00 0.00 -0.07 -0.46 -0.01 0.00 0.00 0.00 3 6 0.09 0.00 -0.02 -0.03 0.00 -0.01 -0.04 0.00 0.07 4 1 -0.01 0.00 0.00 0.52 -0.04 0.05 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 0.52 0.04 0.05 0.00 0.00 0.00 6 1 -0.45 0.00 0.54 -0.07 0.00 0.03 0.11 0.00 0.13 7 1 -0.65 0.00 -0.27 -0.04 0.00 0.00 0.33 0.00 -0.92 8 8 0.01 0.01 0.00 0.03 -0.04 0.01 0.00 0.00 0.00 9 8 0.01 -0.01 0.00 0.03 0.04 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3115.3606 3300.7984 3326.1620 Red. masses -- 1.0977 1.0885 1.1130 Frc consts -- 6.2767 6.9876 7.2549 IR Inten -- 50.2817 1.4527 1.6052 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 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 3 6 -0.06 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.52 0.48 0.03 0.51 0.48 0.03 5 1 0.01 0.00 0.00 -0.52 0.48 -0.03 0.51 -0.48 0.03 6 1 0.72 0.00 0.67 0.00 0.00 0.00 -0.01 0.00 -0.01 7 1 -0.06 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.61175 210.81644 397.25105 X -0.00058 0.99999 -0.00424 Y 1.00000 0.00058 0.00000 Z 0.00000 0.00424 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42961 0.41085 0.21803 Rotational constants (GHZ): 8.95157 8.56072 4.54307 Zero-point vibrational energy 180800.4 (Joules/Mol) 43.21234 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.56 733.34 1029.44 1042.72 1122.61 (Kelvin) 1273.96 1358.04 1451.53 1472.98 1612.92 1679.33 1734.43 1756.12 1892.78 2110.24 2255.14 2449.65 4278.74 4482.30 4749.11 4785.60 Zero-point correction= 0.068863 (Hartree/Particle) Thermal correction to Energy= 0.073113 Thermal correction to Enthalpy= 0.074058 Thermal correction to Gibbs Free Energy= 0.041835 Sum of electronic and zero-point Energies= -267.041616 Sum of electronic and thermal Energies= -267.037366 Sum of electronic and thermal Enthalpies= -267.036422 Sum of electronic and thermal Free Energies= -267.068644 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.879 14.242 67.819 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.102 8.281 4.740 Vibration 1 0.619 1.900 2.640 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.571948D-19 -19.242644 -44.307824 Total V=0 0.270509D+13 12.432182 28.626157 Vib (Bot) 0.511826D-31 -31.290878 -72.049909 Vib (Bot) 1 0.132772D+01 0.123107 0.283465 Vib (Bot) 2 0.319665D+00 -0.495305 -1.140482 Vib (V=0) 0.242074D+01 0.383948 0.884073 Vib (V=0) 1 0.191875D+01 0.283018 0.651673 Vib (V=0) 2 0.109345D+01 0.038800 0.089340 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465146D+05 4.667589 10.747521 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038494 0.000001669 0.000019301 2 6 -0.000019874 -0.000048177 -0.000009785 3 6 -0.000065637 -0.000061259 -0.000012698 4 1 0.000004025 0.000000806 -0.000011226 5 1 0.000005401 -0.000001220 -0.000003944 6 1 0.000000872 0.000015035 0.000000904 7 1 0.000006324 0.000010264 0.000004066 8 8 -0.000021238 0.000030325 0.000011009 9 8 0.000051634 0.000052557 0.000002373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065637 RMS 0.000027484 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047498 RMS 0.000015470 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 --- 0.00281 0.01130 0.02190 0.03491 0.08372 Eigenvalues --- 0.09253 0.10351 0.10680 0.11506 0.12081 Eigenvalues --- 0.20761 0.26509 0.26672 0.29226 0.32176 Eigenvalues --- 0.34981 0.37902 0.38481 0.38964 0.42462 Eigenvalues --- 0.58834 Angle between quadratic step and forces= 58.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010152 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51358 -0.00002 0.00000 -0.00004 -0.00004 2.51355 R2 2.03788 0.00000 0.00000 -0.00001 -0.00001 2.03787 R3 2.62572 -0.00005 0.00000 -0.00012 -0.00012 2.62560 R4 2.03789 -0.00001 0.00000 -0.00001 -0.00001 2.03787 R5 2.62549 0.00003 0.00000 0.00011 0.00011 2.62560 R6 2.06618 0.00000 0.00000 0.00002 0.00002 2.06620 R7 2.08614 0.00000 0.00000 0.00002 0.00002 2.08616 R8 2.69866 -0.00003 0.00000 -0.00017 -0.00017 2.69849 R9 2.69842 0.00000 0.00000 0.00007 0.00007 2.69849 A1 2.31358 0.00000 0.00000 0.00000 0.00000 2.31358 A2 1.92804 0.00000 0.00000 0.00002 0.00002 1.92806 A3 2.04066 -0.00001 0.00000 -0.00004 -0.00004 2.04062 A4 2.31357 0.00000 0.00000 0.00001 0.00001 2.31358 A5 1.92803 0.00001 0.00000 0.00003 0.00003 1.92806 A6 2.04066 -0.00001 0.00000 -0.00004 -0.00004 2.04062 A7 1.93589 0.00000 0.00000 -0.00006 -0.00006 1.93583 A8 1.91585 0.00001 0.00000 0.00009 0.00009 1.91594 A9 1.91608 -0.00002 0.00000 -0.00014 -0.00014 1.91594 A10 1.91009 0.00000 0.00000 0.00010 0.00010 1.91019 A11 1.91028 -0.00001 0.00000 -0.00009 -0.00009 1.91019 A12 1.87462 0.00003 0.00000 0.00010 0.00010 1.87472 A13 1.81619 0.00000 0.00000 0.00002 0.00002 1.81621 A14 1.81634 -0.00004 0.00000 -0.00013 -0.00013 1.81621 D1 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D2 -3.09318 0.00001 0.00000 0.00037 0.00037 -3.09281 D3 3.09295 0.00000 0.00000 -0.00014 -0.00014 3.09281 D4 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D5 0.19833 0.00000 0.00000 0.00005 0.00005 0.19838 D6 -2.98314 0.00000 0.00000 -0.00036 -0.00036 -2.98351 D7 -0.19856 0.00000 0.00000 0.00018 0.00018 -0.19838 D8 2.98333 0.00001 0.00000 0.00018 0.00018 2.98351 D9 -2.39971 0.00000 0.00000 0.00009 0.00009 -2.39962 D10 1.75503 0.00000 0.00000 0.00004 0.00004 1.75507 D11 -0.31726 -0.00001 0.00000 0.00003 0.00003 -0.31723 D12 2.39966 0.00001 0.00000 -0.00004 -0.00004 2.39962 D13 -1.75481 -0.00002 0.00000 -0.00026 -0.00026 -1.75507 D14 0.31736 0.00000 0.00000 -0.00013 -0.00013 0.31723 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000294 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-2.106002D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0784 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0934 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1039 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4281 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,4) 132.5583 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.4688 -DE/DX = 0.0 ! ! A3 A(4,1,8) 116.9212 -DE/DX = 0.0 ! ! A4 A(1,2,5) 132.558 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.4678 -DE/DX = 0.0 ! ! A6 A(5,2,9) 116.9215 -DE/DX = 0.0 ! ! A7 A(6,3,7) 110.9184 -DE/DX = 0.0 ! ! A8 A(6,3,8) 109.7702 -DE/DX = 0.0 ! ! A9 A(6,3,9) 109.7833 -DE/DX = 0.0 ! ! A10 A(7,3,8) 109.4399 -DE/DX = 0.0 ! ! A11 A(7,3,9) 109.4507 -DE/DX = 0.0 ! ! A12 A(8,3,9) 107.4076 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0601 -DE/DX = 0.0 ! ! A14 A(2,9,3) 104.0687 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.0212 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -177.2263 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 177.2128 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0076 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) 11.3633 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) -170.9215 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) -11.3766 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) 170.932 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -137.4931 -DE/DX = 0.0 ! ! D10 D(7,3,8,1) 100.5557 -DE/DX = 0.0 ! ! D11 D(9,3,8,1) -18.1775 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 137.4904 -DE/DX = 0.0 ! ! D13 D(7,3,9,2) -100.5431 -DE/DX = 0.0 ! ! D14 D(8,3,9,2) 18.1832 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RB3LYP|6-31G(d)|C3H4O2|FP1615|21-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-1.3757414969,-0.1365795631,0.00 30040197|C,-1.3520409741,1.1668649467,0.2670480755|C,0.7528373651,0.49 78409054,0.0309525079|H,-2.1765136913,-0.8575883578,-0.0400848119|H,-2 .1268657748,1.8753764954,0.5132470005|H,1.5072774496,0.6416306276,-0.7 472631058|H,1.2270095838,0.2916284641,1.0063060486|O,-0.1028942594,-0. 5899390683,-0.3209575447|O,-0.0620101121,1.66576588,0.1358341403||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=2.432e-009|RMSF=2. 748e-005|ZeroPoint=0.0688632|Thermal=0.0731134|Dipole=-0.2215877,-0.02 96419,0.1673681|DipoleDeriv=0.5390631,-0.3161893,-0.1760716,-0.2882331 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-0.05285153,-0.00535648,0.02940523,0.36355333,0.01033679,-0.00545038,0 .01158370,0.01827542,0.00253832,-0.03098144,-0.00360419,0.01317048,-0. 07472735,0.00124684,-0.00287111,0.00777696,0.00461247,0.00366625,-0.00 145382,0.01120606,-0.01813176,0.00802932,-0.01905900,0.01805260,0.0134 0896,-0.00868156,-0.01579997,-0.00230795,-0.01433284,0.00482557,0.0686 7161||-0.00003849,-0.00000167,-0.00001930,0.00001987,0.00004818,0.0000 0979,0.00006564,0.00006126,0.00001270,-0.00000402,-0.00000081,0.000011 23,-0.00000540,0.00000122,0.00000394,-0.00000087,-0.00001503,-0.000000 90,-0.00000632,-0.00001026,-0.00000407,0.00002124,-0.00003032,-0.00001 101,-0.00005163,-0.00005256,-0.00000237|||@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 21:50:47 2018.