Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8180. 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 03-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ja1915\B3LYP13dioxooptimisationexcercise2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/10=4,11=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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=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; 1/11=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 -1.00598 -0.67213 0.00016 C -1.00501 0.67342 -0.00031 C 1.18323 -0.0008 -0.00014 H -1.73947 -1.44887 0.0006 H -1.7376 1.4511 -0.00057 H 1.76058 -0.00113 -0.93352 H 1.76111 -0.0013 0.93291 O 0.30677 -1.16681 -0.00005 O 0.30847 1.16646 0.00035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3455 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0683 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4029 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0684 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.403 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0975 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0975 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4587 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 136.6819 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.6065 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 112.7116 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 136.6689 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 110.6159 calculate D2E/DX2 analytically ! ! A6 A(5,2,9) 112.7153 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 116.4886 calculate D2E/DX2 analytically ! ! A8 A(6,3,8) 108.4147 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 108.4214 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 108.4185 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 108.4119 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 106.2207 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 106.2832 calculate D2E/DX2 analytically ! ! A14 A(2,9,3) 106.2737 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -0.0117 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 179.9505 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) 179.9847 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0532 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,3) 0.0236 calculate D2E/DX2 analytically ! ! D6 D(4,1,8,3) -179.9791 calculate D2E/DX2 analytically ! ! D7 D(1,2,9,3) 0.0595 calculate D2E/DX2 analytically ! ! D8 D(5,2,9,3) -179.9687 calculate D2E/DX2 analytically ! ! D9 D(6,3,8,1) -116.3287 calculate D2E/DX2 analytically ! ! D10 D(7,3,8,1) 116.3455 calculate D2E/DX2 analytically ! ! D11 D(9,3,8,1) 0.013 calculate D2E/DX2 analytically ! ! D12 D(6,3,9,2) 116.2943 calculate D2E/DX2 analytically ! ! D13 D(7,3,9,2) -116.3799 calculate D2E/DX2 analytically ! ! D14 D(8,3,9,2) -0.0429 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -1.005980 -0.672125 0.000159 2 6 0 -1.005010 0.673419 -0.000312 3 6 0 1.183226 -0.000797 -0.000142 4 1 0 -1.739467 -1.448866 0.000600 5 1 0 -1.737599 1.451100 -0.000565 6 1 0 1.760580 -0.001129 -0.933520 7 1 0 1.761110 -0.001300 0.932910 8 8 0 0.306773 -1.166807 -0.000054 9 8 0 0.308472 1.166459 0.000348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345544 0.000000 3 C 2.289826 2.289748 0.000000 4 H 1.068330 2.245779 3.261754 0.000000 5 H 2.245741 1.068398 3.261782 2.899967 0.000000 6 H 2.995972 2.995727 1.097512 3.901135 3.900850 7 H 2.996134 2.996259 1.097514 3.901114 3.901513 8 O 1.402865 2.259913 1.458681 2.065588 3.321580 9 O 2.260127 1.402970 1.458657 3.321743 2.065775 6 7 8 9 6 H 0.000000 7 H 1.866430 0.000000 8 O 2.084159 2.084208 0.000000 9 O 2.084224 2.084104 2.333267 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 1.005980 -0.672126 -0.000159 2 6 0 1.005010 0.673418 0.000312 3 6 0 -1.183226 -0.000797 0.000142 4 1 0 1.739466 -1.448867 -0.000600 5 1 0 1.737600 1.451099 0.000565 6 1 0 -1.760580 -0.001128 0.933520 7 1 0 -1.761110 -0.001299 -0.932910 8 8 0 -0.306774 -1.166807 0.000054 9 8 0 -0.308471 1.166459 -0.000348 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6850713 8.3678410 4.3917760 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.3530537655 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= 2.24D-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) = -267.106636365 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0094 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 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= 0. 24 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 1.15D-01 1.41D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 3.19D-02 8.58D-02. 24 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 3.13D-04 3.57D-03. 24 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.43D-06 3.82D-04. 24 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 7.47D-09 1.81D-05. 23 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 9.78D-12 6.03D-07. 4 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 5.65D-15 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 Solved reduced A of dimension 147 with 24 vectors. 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 -- -19.17361 -19.17361 -10.29570 -10.23692 -10.23612 Alpha occ. eigenvalues -- -1.09074 -1.00141 -0.76509 -0.64610 -0.61214 Alpha occ. eigenvalues -- -0.53388 -0.50155 -0.44687 -0.43641 -0.38900 Alpha occ. eigenvalues -- -0.35565 -0.34934 -0.34077 -0.19198 Alpha virt. eigenvalues -- 0.03767 0.10295 0.11415 0.12120 0.14660 Alpha virt. eigenvalues -- 0.15793 0.16653 0.17929 0.32457 0.38302 Alpha virt. eigenvalues -- 0.48025 0.51548 0.52297 0.53606 0.58376 Alpha virt. eigenvalues -- 0.59641 0.62277 0.68282 0.73442 0.81359 Alpha virt. eigenvalues -- 0.82005 0.83614 0.87417 0.89748 0.96951 Alpha virt. eigenvalues -- 0.98995 1.02681 1.05115 1.06929 1.14508 Alpha virt. eigenvalues -- 1.20202 1.36132 1.39300 1.41130 1.45094 Alpha virt. eigenvalues -- 1.53333 1.57860 1.67361 1.71420 1.86910 Alpha virt. eigenvalues -- 1.90643 1.90910 1.93915 1.99400 2.03633 Alpha virt. eigenvalues -- 2.17795 2.17842 2.18715 2.21490 2.34543 Alpha virt. eigenvalues -- 2.38416 2.52190 2.52895 2.67726 2.70603 Alpha virt. eigenvalues -- 2.73193 2.82459 2.87572 3.08713 3.91604 Alpha virt. eigenvalues -- 3.97626 4.13496 4.29652 4.34972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821759 0.621756 -0.055758 0.373813 -0.039742 0.005035 2 C 0.621756 4.821928 -0.055744 -0.039743 0.373796 0.005017 3 C -0.055758 -0.055744 4.663773 0.006293 0.006294 0.360174 4 H 0.373813 -0.039743 0.006293 0.528691 0.000581 -0.000176 5 H -0.039742 0.373796 0.006294 0.000581 0.528713 -0.000176 6 H 0.005035 0.005017 0.360174 -0.000176 -0.000176 0.617900 7 H 0.005015 0.005032 0.360207 -0.000177 -0.000176 -0.061076 8 O 0.246132 -0.041531 0.253375 -0.037298 0.002623 -0.041553 9 O -0.041492 0.246107 0.253354 0.002621 -0.037292 -0.041527 7 8 9 1 C 0.005015 0.246132 -0.041492 2 C 0.005032 -0.041531 0.246107 3 C 0.360207 0.253375 0.253354 4 H -0.000177 -0.037298 0.002621 5 H -0.000176 0.002623 -0.037292 6 H -0.061076 -0.041553 -0.041527 7 H 0.617791 -0.041497 -0.041528 8 O -0.041497 8.187914 -0.038935 9 O -0.041528 -0.038935 8.187928 Mulliken charges: 1 1 C 0.063482 2 C 0.063383 3 C 0.208032 4 H 0.165395 5 H 0.165380 6 H 0.156383 7 H 0.156410 8 O -0.489229 9 O -0.489235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228877 2 C 0.228763 3 C 0.520824 8 O -0.489229 9 O -0.489235 APT charges: 1 1 C -0.381341 2 C -0.381521 3 C -0.432394 4 H 0.556043 5 H 0.556028 6 H 0.423300 7 H 0.423397 8 O -0.381759 9 O -0.381754 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.174703 2 C 0.174508 3 C 0.414303 8 O -0.381759 9 O -0.381754 Electronic spatial extent (au): = 302.7958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4476 Y= -0.0001 Z= 0.0004 Tot= 0.4476 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0992 YY= -30.8896 ZZ= -29.3185 XY= 0.0048 XZ= -0.0003 YZ= 0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6699 YY= -3.1205 ZZ= -1.5494 XY= 0.0048 XZ= -0.0003 YZ= 0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4887 YYY= 0.0119 ZZZ= -0.0014 XYY= 6.8259 XXY= -0.0117 XXZ= -0.0017 XZZ= -3.9311 YZZ= -0.0030 YYZ= 0.0000 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.3925 YYYY= -158.7188 ZZZZ= -33.6634 XXXY= -0.0163 XXXZ= 0.0027 YYYX= 0.0123 YYYZ= 0.0039 ZZZX= -0.0009 ZZZY= -0.0007 XXYY= -47.7130 XXZZ= -36.4950 YYZZ= -32.9693 XXYZ= 0.0044 YYXZ= -0.0010 ZZXY= -0.0013 N-N= 1.753530537655D+02 E-N=-9.757089699043D+02 KE= 2.646219637996D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.186 -0.015 72.157 0.001 0.010 30.196 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019729717 0.017779026 -0.000049550 2 6 0.019634100 -0.017712282 0.000066699 3 6 -0.034696770 0.000021800 0.000025743 4 1 -0.009984895 -0.000481833 -0.000018387 5 1 -0.009935658 0.000469850 0.000008188 6 1 0.005464673 -0.000006430 0.005637394 7 1 0.005462095 -0.000006332 -0.005652150 8 8 0.002216719 0.012591480 0.000040258 9 8 0.002110020 -0.012655279 -0.000058195 ------------------------------------------------------------------- Cartesian Forces: Max 0.034696770 RMS 0.010986216 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020466046 RMS 0.006512772 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00111 0.01046 0.02232 0.03155 0.07885 Eigenvalues --- 0.08191 0.10257 0.10642 0.10942 0.11444 Eigenvalues --- 0.19544 0.23867 0.24312 0.27722 0.32668 Eigenvalues --- 0.34071 0.35973 0.39183 0.40915 0.41158 Eigenvalues --- 0.53921 RFO step: Lambda=-7.00885759D-03 EMin=-1.10948788D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08476936 RMS(Int)= 0.03047680 Iteration 2 RMS(Cart)= 0.02823143 RMS(Int)= 0.00417857 Iteration 3 RMS(Cart)= 0.00082509 RMS(Int)= 0.00409808 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00409808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54271 -0.02047 0.00000 -0.03363 -0.03195 2.51076 R2 2.01885 0.00721 0.00000 0.01767 0.01767 2.03652 R3 2.65103 -0.01019 0.00000 -0.03021 -0.02963 2.62140 R4 2.01898 0.00715 0.00000 0.01755 0.01755 2.03653 R5 2.65123 -0.01026 0.00000 -0.03034 -0.02974 2.62149 R6 2.07400 -0.00192 0.00000 0.01082 0.01082 2.08482 R7 2.07400 -0.00193 0.00000 -0.00600 -0.00600 2.06800 R8 2.75651 -0.01469 0.00000 -0.05516 -0.05652 2.69999 R9 2.75646 -0.01466 0.00000 -0.05527 -0.05662 2.69985 A1 2.38555 -0.00818 0.00000 -0.06781 -0.06542 2.32012 A2 1.93045 0.00237 0.00000 0.00290 -0.00241 1.92803 A3 1.96719 0.00581 0.00000 0.06490 0.06710 2.03429 A4 2.38532 -0.00814 0.00000 -0.06755 -0.06518 2.32014 A5 1.93061 0.00232 0.00000 0.00264 -0.00264 1.92797 A6 1.96725 0.00581 0.00000 0.06489 0.06708 2.03434 A7 2.03311 -0.00754 0.00000 -0.10367 -0.10375 1.92936 A8 1.89219 0.00102 0.00000 0.02288 0.02558 1.91778 A9 1.89231 0.00103 0.00000 0.02284 0.02554 1.91785 A10 1.89226 0.00103 0.00000 0.02020 0.02191 1.91417 A11 1.89214 0.00103 0.00000 0.02035 0.02207 1.91421 A12 1.85390 0.00451 0.00000 0.02848 0.01564 1.86955 A13 1.85499 -0.00463 0.00000 -0.01717 -0.02911 1.82588 A14 1.85483 -0.00458 0.00000 -0.01702 -0.02892 1.82591 D1 -0.00020 0.00000 0.00000 0.00007 0.00008 -0.00012 D2 3.14073 0.00002 0.00000 -0.04603 -0.04309 3.09763 D3 3.14132 0.00001 0.00000 0.04691 0.04400 -3.09786 D4 -0.00093 0.00003 0.00000 0.00081 0.00083 -0.00010 D5 0.00041 -0.00002 0.00000 -0.17802 -0.17544 -0.17502 D6 -3.14123 -0.00002 0.00000 -0.14319 -0.13950 3.00246 D7 0.00104 -0.00003 0.00000 0.17674 0.17415 0.17519 D8 -3.14105 -0.00001 0.00000 0.14240 0.13877 -3.00228 D9 -2.03032 -0.00401 0.00000 0.22441 0.22598 -1.80434 D10 2.03061 0.00403 0.00000 0.32506 0.32403 2.35464 D11 0.00023 0.00001 0.00000 0.27684 0.27810 0.27833 D12 2.02972 0.00403 0.00000 -0.22390 -0.22549 1.80423 D13 -2.03121 -0.00402 0.00000 -0.32447 -0.32346 -2.35467 D14 -0.00075 0.00001 0.00000 -0.27635 -0.27764 -0.27839 Item Value Threshold Converged? Maximum Force 0.020466 0.000450 NO RMS Force 0.006513 0.000300 NO Maximum Displacement 0.299524 0.001800 NO RMS Displacement 0.109396 0.001200 NO Predicted change in Energy=-3.996213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976960 -0.663682 -0.017137 2 6 0 -0.976086 0.664956 -0.017340 3 6 0 1.150060 -0.000757 0.029638 4 1 0 -1.763155 -1.397236 -0.089202 5 1 0 -1.761295 1.399539 -0.089726 6 1 0 1.637237 -0.001216 -0.960208 7 1 0 1.899891 -0.001213 0.826717 8 8 0 0.310421 -1.149584 0.158447 9 8 0 0.311992 1.149148 0.158236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328639 0.000000 3 C 2.228424 2.228425 0.000000 4 H 1.077681 2.208456 3.232816 0.000000 5 H 2.208468 1.077684 3.232810 2.796775 0.000000 6 H 2.856969 2.856964 1.103239 3.777590 3.777548 7 H 3.070379 3.070417 1.094340 4.025629 4.025699 8 O 1.387184 2.231268 1.428772 2.102945 3.294179 9 O 2.231256 1.387232 1.428698 3.294166 2.103021 6 7 8 9 6 H 0.000000 7 H 1.806125 0.000000 8 O 2.081005 2.071655 0.000000 9 O 2.080992 2.071623 2.298732 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 0.983605 -0.664225 0.028326 2 6 0 0.983499 0.664413 0.028373 3 6 0 -1.142864 -0.000080 0.082293 4 1 0 1.771913 -1.398223 0.063165 5 1 0 1.771674 1.398552 0.063362 6 1 0 -1.582590 -0.000138 1.094113 7 1 0 -1.929622 -0.000200 -0.678359 8 8 0 -0.310926 -1.149406 -0.085987 9 8 0 -0.311175 1.149326 -0.086043 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9286970 8.5943022 4.5372655 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 177.6939432833 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= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\B3LYP13dioxooptimisationexcercise2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000001 -0.009205 0.000295 Ang= 1.06 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) = -267.110425611 A.U. after 13 cycles NFock= 13 Conv=0.88D-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 -0.000299688 -0.000867418 -0.000164950 2 6 -0.000281759 0.000867695 -0.000157296 3 6 -0.001555134 -0.000019124 0.001845750 4 1 -0.000727006 0.000089668 -0.000103846 5 1 -0.000721744 -0.000088747 -0.000097251 6 1 -0.000801986 0.000001180 -0.000548951 7 1 -0.000026532 0.000001451 -0.000071971 8 8 0.002220038 -0.001382755 -0.000345538 9 8 0.002193812 0.001398050 -0.000355949 ------------------------------------------------------------------- Cartesian Forces: Max 0.002220038 RMS 0.000931787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002052936 RMS 0.000678095 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.79D-03 DEPred=-4.00D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 7.82D-01 DXNew= 5.0454D-01 2.3470D+00 Trust test= 9.48D-01 RLast= 7.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00132 0.01044 0.02227 0.03149 0.08128 Eigenvalues --- 0.08168 0.09597 0.10728 0.10937 0.11437 Eigenvalues --- 0.19495 0.23764 0.24385 0.26971 0.32668 Eigenvalues --- 0.34024 0.35416 0.38465 0.40910 0.41106 Eigenvalues --- 0.54304 RFO step: Lambda=-1.32483807D-03 EMin=-1.32010844D-03 I= 1 Eig= -1.32D-03 Dot1= 4.61D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.61D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.57D-05. Quartic linear search produced a step of 0.01960. Iteration 1 RMS(Cart)= 0.07783081 RMS(Int)= 0.01208750 Iteration 2 RMS(Cart)= 0.01208295 RMS(Int)= 0.00295048 Iteration 3 RMS(Cart)= 0.00008781 RMS(Int)= 0.00294913 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00294913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51076 0.00144 -0.00063 0.00600 0.00696 2.51773 R2 2.03652 0.00048 0.00035 -0.00150 -0.00116 2.03537 R3 2.62140 0.00122 -0.00058 0.00323 0.00319 2.62459 R4 2.03653 0.00047 0.00034 -0.00150 -0.00115 2.03538 R5 2.62149 0.00120 -0.00058 0.00334 0.00329 2.62478 R6 2.08482 0.00014 0.00021 0.00653 0.00674 2.09156 R7 2.06800 -0.00007 -0.00012 -0.00679 -0.00691 2.06110 R8 2.69999 -0.00018 -0.00111 0.00153 -0.00084 2.69915 R9 2.69985 -0.00016 -0.00111 0.00138 -0.00099 2.69886 A1 2.32012 -0.00064 -0.00128 0.00906 0.00945 2.32957 A2 1.92803 0.00015 -0.00005 -0.00850 -0.01230 1.91573 A3 2.03429 0.00050 0.00132 -0.00175 0.00117 2.03546 A4 2.32014 -0.00064 -0.00128 0.00908 0.00946 2.32961 A5 1.92797 0.00015 -0.00005 -0.00855 -0.01236 1.91561 A6 2.03434 0.00049 0.00131 -0.00172 0.00121 2.03554 A7 1.92936 0.00050 -0.00203 0.00694 0.00474 1.93410 A8 1.91778 -0.00097 0.00050 0.00580 0.00798 1.92575 A9 1.91785 -0.00097 0.00050 0.00585 0.00803 1.92588 A10 1.91417 -0.00029 0.00043 0.00144 0.00443 1.91860 A11 1.91421 -0.00029 0.00043 0.00150 0.00449 1.91871 A12 1.86955 0.00205 0.00031 -0.02239 -0.03092 1.83862 A13 1.82588 -0.00111 -0.00057 -0.01860 -0.02824 1.79764 A14 1.82591 -0.00112 -0.00057 -0.01859 -0.02823 1.79768 D1 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00011 D2 3.09763 0.00022 -0.00084 -0.03549 -0.03586 3.06178 D3 -3.09786 -0.00021 0.00086 0.03544 0.03582 -3.06203 D4 -0.00010 0.00000 0.00002 -0.00007 -0.00005 -0.00015 D5 -0.17502 0.00036 -0.00344 -0.14004 -0.14215 -0.31718 D6 3.00246 0.00022 -0.00273 -0.11138 -0.11340 2.88906 D7 0.17519 -0.00037 0.00341 0.14016 0.14226 0.31745 D8 -3.00228 -0.00022 0.00272 0.11144 0.11345 -2.88883 D9 -1.80434 0.00028 0.00443 0.22577 0.23128 -1.57306 D10 2.35464 0.00047 0.00635 0.21248 0.21722 2.57186 D11 0.27833 -0.00021 0.00545 0.22286 0.22715 0.50548 D12 1.80423 -0.00028 -0.00442 -0.22584 -0.23134 1.57289 D13 -2.35467 -0.00047 -0.00634 -0.21248 -0.21720 -2.57187 D14 -0.27839 0.00021 -0.00544 -0.22290 -0.22718 -0.50557 Item Value Threshold Converged? Maximum Force 0.002053 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.260495 0.001800 NO RMS Displacement 0.087798 0.001200 NO Predicted change in Energy=-3.030361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962699 -0.665538 -0.031077 2 6 0 -0.961827 0.666785 -0.031312 3 6 0 1.137924 -0.000716 0.051391 4 1 0 -1.733831 -1.406117 -0.161372 5 1 0 -1.731953 1.408358 -0.161945 6 1 0 1.499389 -0.001103 -0.994727 7 1 0 1.974938 -0.001291 0.750677 8 8 0 0.304288 -1.135936 0.288980 9 8 0 0.305875 1.135511 0.288809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332323 0.000000 3 C 2.204859 2.204847 0.000000 4 H 1.077069 2.215813 3.204277 0.000000 5 H 2.215834 1.077074 3.204246 2.814475 0.000000 6 H 2.726165 2.726138 1.106806 3.622465 3.622385 7 H 3.111603 3.111659 1.090685 4.069439 4.069525 8 O 1.388872 2.226081 1.428328 2.104695 3.289839 9 O 2.226069 1.388975 1.428175 3.289823 2.104844 6 7 8 9 6 H 0.000000 7 H 1.809028 0.000000 8 O 2.089023 2.071631 0.000000 9 O 2.088978 2.071573 2.271448 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 0.975120 -0.665894 0.050972 2 6 0 0.974784 0.666429 0.051047 3 6 0 -1.124401 -0.000247 0.152604 4 1 0 1.754413 -1.406762 0.113388 5 1 0 1.753675 1.407713 0.113628 6 1 0 -1.392896 -0.000342 1.226350 7 1 0 -2.019422 -0.000588 -0.470719 8 8 0 -0.315203 -1.135833 -0.156854 9 8 0 -0.315896 1.135615 -0.156944 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9737802 8.5972837 4.6219448 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 178.1168485559 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= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\B3LYP13dioxooptimisationexcercise2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000005 -0.008156 -0.000091 Ang= 0.93 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) = -267.109536903 A.U. after 13 cycles NFock= 13 Conv=0.73D-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 -0.000396583 0.001119051 0.001538891 2 6 -0.000369023 -0.001113508 0.001554467 3 6 -0.005492347 -0.000035420 0.007508329 4 1 -0.001627033 0.000220456 -0.000436589 5 1 -0.001617834 -0.000218217 -0.000428620 6 1 -0.002809391 0.000001780 0.000300304 7 1 -0.000507283 0.000003799 0.001153954 8 8 0.006437047 -0.002629736 -0.005589778 9 8 0.006382448 0.002651796 -0.005600957 ------------------------------------------------------------------- Cartesian Forces: Max 0.007508329 RMS 0.003151451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006096400 RMS 0.002018347 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 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94433. Iteration 1 RMS(Cart)= 0.07951709 RMS(Int)= 0.00678834 Iteration 2 RMS(Cart)= 0.00679746 RMS(Int)= 0.00015472 Iteration 3 RMS(Cart)= 0.00004045 RMS(Int)= 0.00015071 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51773 0.00063 -0.00657 0.00000 -0.00665 2.51107 R2 2.03537 0.00107 0.00109 0.00000 0.00109 2.03646 R3 2.62459 0.00226 -0.00301 0.00000 -0.00304 2.62155 R4 2.03538 0.00106 0.00109 0.00000 0.00109 2.03646 R5 2.62478 0.00222 -0.00311 0.00000 -0.00314 2.62164 R6 2.09156 -0.00120 -0.00637 0.00000 -0.00637 2.08520 R7 2.06110 0.00035 0.00652 0.00000 0.00652 2.06762 R8 2.69915 -0.00280 0.00079 0.00000 0.00086 2.70001 R9 2.69886 -0.00275 0.00093 0.00000 0.00100 2.69986 A1 2.32957 -0.00157 -0.00892 0.00000 -0.00901 2.32057 A2 1.91573 0.00069 0.01162 0.00000 0.01181 1.92754 A3 2.03546 0.00096 -0.00110 0.00000 -0.00119 2.03427 A4 2.32961 -0.00156 -0.00894 0.00000 -0.00902 2.32059 A5 1.91561 0.00070 0.01167 0.00000 0.01186 1.92747 A6 2.03554 0.00095 -0.00114 0.00000 -0.00122 2.03432 A7 1.93410 0.00197 -0.00447 0.00000 -0.00446 1.92964 A8 1.92575 -0.00337 -0.00753 0.00000 -0.00763 1.91812 A9 1.92588 -0.00337 -0.00758 0.00000 -0.00768 1.91820 A10 1.91860 -0.00060 -0.00419 0.00000 -0.00431 1.91429 A11 1.91871 -0.00061 -0.00424 0.00000 -0.00436 1.91434 A12 1.83862 0.00610 0.02920 0.00000 0.02965 1.86828 A13 1.79764 -0.00276 0.02667 0.00000 0.02714 1.82478 A14 1.79768 -0.00276 0.02666 0.00000 0.02713 1.82480 D1 -0.00011 0.00000 -0.00002 0.00000 -0.00002 -0.00012 D2 3.06178 0.00145 0.03386 0.00000 0.03385 3.09562 D3 -3.06203 -0.00144 -0.03383 0.00000 -0.03382 -3.09585 D4 -0.00015 0.00000 0.00005 0.00000 0.00005 -0.00010 D5 -0.31718 0.00261 0.13424 0.00000 0.13419 -0.18299 D6 2.88906 0.00157 0.10709 0.00000 0.10707 2.99613 D7 0.31745 -0.00262 -0.13434 0.00000 -0.13429 0.18316 D8 -2.88883 -0.00158 -0.10713 0.00000 -0.10711 -2.99594 D9 -1.57306 -0.00011 -0.21840 0.00000 -0.21847 -1.79153 D10 2.57186 0.00006 -0.20512 0.00000 -0.20505 2.36681 D11 0.50548 -0.00233 -0.21450 0.00000 -0.21447 0.29100 D12 1.57289 0.00010 0.21846 0.00000 0.21853 1.79142 D13 -2.57187 -0.00007 0.20511 0.00000 0.20504 -2.36684 D14 -0.50557 0.00233 0.21453 0.00000 0.21450 -0.29106 Item Value Threshold Converged? Maximum Force 0.006096 0.000450 NO RMS Force 0.002018 0.000300 NO Maximum Displacement 0.246871 0.001800 NO RMS Displacement 0.083014 0.001200 NO Predicted change in Energy=-2.830051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976416 -0.663764 -0.017914 2 6 0 -0.975542 0.665037 -0.018119 3 6 0 1.149611 -0.000755 0.030906 4 1 0 -1.761954 -1.397644 -0.093228 5 1 0 -1.760094 1.399944 -0.093754 6 1 0 1.630027 -0.001210 -0.962460 7 1 0 1.904570 -0.001218 0.822848 8 8 0 0.310165 -1.149051 0.165677 9 8 0 0.311737 1.148615 0.165468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328801 0.000000 3 C 2.227544 2.227546 0.000000 4 H 1.077647 2.208787 3.231706 0.000000 5 H 2.208799 1.077650 3.231699 2.797589 0.000000 6 H 2.850384 2.850378 1.103438 3.769766 3.769722 7 H 3.073423 3.073462 1.094137 4.028971 4.029042 8 O 1.387263 2.231084 1.428781 2.102976 3.294032 9 O 2.231073 1.387314 1.428703 3.294019 2.103056 6 7 8 9 6 H 0.000000 7 H 1.806294 0.000000 8 O 2.081410 2.071599 0.000000 9 O 2.081396 2.071565 2.297666 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 0.983285 -0.664298 0.029609 2 6 0 0.983168 0.664503 0.029658 3 6 0 -1.142176 -0.000089 0.086119 4 1 0 1.771180 -1.398615 0.066008 5 1 0 1.770916 1.398975 0.066207 6 1 0 -1.572770 -0.000150 1.102074 7 1 0 -1.935458 -0.000220 -0.667433 8 8 0 -0.311085 -1.148877 -0.089919 9 8 0 -0.311357 1.148790 -0.089977 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9302469 8.5942318 4.5404803 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 177.7085230465 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= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\B3LYP13dioxooptimisationexcercise2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000427 -0.000005 Ang= 0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000005 0.007733 0.000086 Ang= -0.89 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110427276 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 -0.000260688 -0.000775439 -0.000125064 2 6 -0.000242169 0.000775938 -0.000116989 3 6 -0.001805542 -0.000020101 0.002045955 4 1 -0.000773250 0.000095628 -0.000115530 5 1 -0.000767768 -0.000094607 -0.000108867 6 1 -0.000896284 0.000001204 -0.000540798 7 1 -0.000059521 0.000001592 -0.000046830 8 8 0.002416607 -0.001396104 -0.000490709 9 8 0.002388615 0.001411889 -0.000501168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002416607 RMS 0.001002179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002249751 RMS 0.000724788 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 2 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.01044 0.02230 0.03149 0.08151 Eigenvalues --- 0.08166 0.09965 0.10936 0.11079 0.11437 Eigenvalues --- 0.19491 0.23755 0.24492 0.30056 0.32707 Eigenvalues --- 0.34239 0.35365 0.39329 0.40910 0.41186 Eigenvalues --- 0.54354 RFO step: Lambda=-8.90915745D-05 EMin= 2.13798600D-03 Quartic linear search produced a step of 0.02102. Iteration 1 RMS(Cart)= 0.01254411 RMS(Int)= 0.00012925 Iteration 2 RMS(Cart)= 0.00014366 RMS(Int)= 0.00003785 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51107 0.00139 0.00001 0.00221 0.00222 2.51330 R2 2.03646 0.00051 0.00000 0.00138 0.00138 2.03783 R3 2.62155 0.00124 0.00000 0.00370 0.00370 2.62525 R4 2.03646 0.00050 0.00000 0.00137 0.00137 2.03783 R5 2.62164 0.00122 0.00000 0.00361 0.00362 2.62526 R6 2.08520 0.00010 0.00001 0.00106 0.00107 2.08627 R7 2.06762 -0.00007 -0.00001 -0.00132 -0.00133 2.06629 R8 2.70001 -0.00033 0.00000 -0.00121 -0.00121 2.69879 R9 2.69986 -0.00031 0.00000 -0.00106 -0.00106 2.69880 A1 2.32057 -0.00069 0.00001 -0.00685 -0.00682 2.31375 A2 1.92754 0.00017 -0.00001 0.00043 0.00038 1.92792 A3 2.03427 0.00053 0.00000 0.00633 0.00635 2.04062 A4 2.32059 -0.00069 0.00001 -0.00687 -0.00684 2.31375 A5 1.92747 0.00018 -0.00001 0.00049 0.00044 1.92791 A6 2.03432 0.00052 0.00000 0.00629 0.00631 2.04063 A7 1.92964 0.00056 0.00001 0.00432 0.00433 1.93396 A8 1.91812 -0.00106 0.00001 -0.00609 -0.00604 1.91208 A9 1.91820 -0.00106 0.00001 -0.00616 -0.00611 1.91209 A10 1.91429 -0.00032 0.00000 0.00124 0.00124 1.91554 A11 1.91434 -0.00032 0.00000 0.00119 0.00119 1.91554 A12 1.86828 0.00225 -0.00003 0.00550 0.00537 1.87365 A13 1.82478 -0.00122 -0.00002 -0.00744 -0.00755 1.81723 A14 1.82480 -0.00122 -0.00002 -0.00747 -0.00758 1.81723 D1 -0.00012 0.00000 0.00000 0.00013 0.00013 0.00001 D2 3.09562 0.00025 -0.00004 -0.00222 -0.00223 3.09340 D3 -3.09585 -0.00025 0.00004 0.00245 0.00245 -3.09340 D4 -0.00010 0.00000 0.00000 0.00009 0.00009 -0.00001 D5 -0.18299 0.00043 -0.00017 -0.01430 -0.01440 -0.19739 D6 2.99613 0.00026 -0.00013 -0.01204 -0.01213 2.98400 D7 0.18316 -0.00044 0.00017 0.01414 0.01425 0.19740 D8 -2.99594 -0.00026 0.00013 0.01186 0.01194 -2.98400 D9 -1.79153 0.00028 0.00027 0.03163 0.03192 -1.75960 D10 2.36681 0.00048 0.00026 0.02938 0.02964 2.39644 D11 0.29100 -0.00026 0.00027 0.02409 0.02439 0.31539 D12 1.79142 -0.00028 -0.00027 -0.03153 -0.03182 1.75959 D13 -2.36684 -0.00048 -0.00026 -0.02936 -0.02962 -2.39645 D14 -0.29106 0.00027 -0.00027 -0.02404 -0.02434 -0.31540 Item Value Threshold Converged? Maximum Force 0.002250 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.044506 0.001800 NO RMS Displacement 0.012597 0.001200 NO Predicted change in Energy=-4.486986D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972218 -0.664355 -0.019392 2 6 0 -0.971329 0.665623 -0.019584 3 6 0 1.147695 -0.000783 0.036658 4 1 0 -1.762379 -1.393324 -0.103913 5 1 0 -1.760518 1.395620 -0.104309 6 1 0 1.606476 -0.001232 -0.967505 7 1 0 1.915961 -0.001192 0.814707 8 8 0 0.313436 -1.150829 0.181538 9 8 0 0.314982 1.150424 0.181224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329979 0.000000 3 C 2.222049 2.222054 0.000000 4 H 1.078375 2.207291 3.229158 0.000000 5 H 2.207289 1.078375 3.229166 2.788945 0.000000 6 H 2.826361 2.826364 1.104004 3.746051 3.746058 7 H 3.078488 3.078495 1.093432 4.038821 4.038833 8 O 1.389222 2.233958 1.428140 2.109335 3.296573 9 O 2.233955 1.389227 1.428141 3.296572 2.109348 6 7 8 9 6 H 0.000000 7 H 1.808884 0.000000 8 O 2.076976 2.071389 0.000000 9 O 2.076981 2.071390 2.301254 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 0.981659 -0.664999 0.031423 2 6 0 0.981678 0.664979 0.031430 3 6 0 -1.137642 0.000012 0.093283 4 1 0 1.774806 -1.394495 0.071981 5 1 0 1.774849 1.394449 0.071991 6 1 0 -1.539847 0.000014 1.121415 7 1 0 -1.948005 0.000020 -0.640819 8 8 0 -0.313510 -1.150623 -0.097584 9 8 0 -0.313486 1.150631 -0.097589 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9470668 8.5652339 4.5426313 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 177.6615096663 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: "\\icnas3.cc.ic.ac.uk\ja1915\B3LYP13dioxooptimisationexcercise2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000002 -0.001434 0.000058 Ang= -0.16 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) = -267.110477640 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 -0.000026664 -0.000026691 -0.000024544 2 6 -0.000023432 0.000025225 -0.000022533 3 6 -0.000205357 0.000000941 0.000429784 4 1 -0.000004219 -0.000013692 0.000005722 5 1 -0.000003327 0.000014393 0.000005930 6 1 -0.000304090 0.000000552 -0.000079567 7 1 -0.000015714 0.000000108 0.000055673 8 8 0.000291998 -0.000168993 -0.000184341 9 8 0.000290806 0.000168157 -0.000186124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429784 RMS 0.000152575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371386 RMS 0.000119919 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 2 4 5 DE= -5.04D-05 DEPred=-4.49D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 8.4853D-01 2.3505D-01 Trust test= 1.12D+00 RLast= 7.83D-02 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00360 0.01043 0.02229 0.03148 0.08124 Eigenvalues --- 0.08162 0.10340 0.10935 0.11035 0.11435 Eigenvalues --- 0.19483 0.23738 0.24435 0.28905 0.32737 Eigenvalues --- 0.34125 0.35264 0.38574 0.40909 0.41304 Eigenvalues --- 0.54248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.14017138D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14860 -0.14860 Iteration 1 RMS(Cart)= 0.00190263 RMS(Int)= 0.00000685 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51330 0.00015 0.00033 -0.00008 0.00025 2.51355 R2 2.03783 0.00001 0.00020 -0.00015 0.00006 2.03789 R3 2.62525 0.00007 0.00055 -0.00017 0.00038 2.62563 R4 2.03783 0.00001 0.00020 -0.00015 0.00006 2.03789 R5 2.62526 0.00007 0.00054 -0.00017 0.00037 2.62563 R6 2.08627 -0.00005 0.00016 -0.00025 -0.00009 2.08618 R7 2.06629 0.00003 -0.00020 0.00010 -0.00010 2.06619 R8 2.69879 -0.00013 -0.00018 -0.00016 -0.00034 2.69845 R9 2.69880 -0.00013 -0.00016 -0.00019 -0.00035 2.69844 A1 2.31375 -0.00001 -0.00101 0.00084 -0.00017 2.31358 A2 1.92792 0.00004 0.00006 0.00004 0.00009 1.92800 A3 2.04062 -0.00003 0.00094 -0.00089 0.00006 2.04068 A4 2.31375 -0.00001 -0.00102 0.00085 -0.00016 2.31358 A5 1.92791 0.00004 0.00006 0.00004 0.00010 1.92800 A6 2.04063 -0.00003 0.00094 -0.00090 0.00004 2.04068 A7 1.93396 0.00018 0.00064 0.00125 0.00190 1.93586 A8 1.91208 -0.00024 -0.00090 -0.00094 -0.00183 1.91025 A9 1.91209 -0.00024 -0.00091 -0.00094 -0.00184 1.91025 A10 1.91554 -0.00004 0.00018 0.00020 0.00039 1.91592 A11 1.91554 -0.00004 0.00018 0.00021 0.00039 1.91593 A12 1.87365 0.00037 0.00080 0.00017 0.00095 1.87460 A13 1.81723 -0.00020 -0.00112 0.00008 -0.00106 1.81617 A14 1.81723 -0.00020 -0.00113 0.00009 -0.00105 1.81618 D1 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 D2 3.09340 0.00005 -0.00033 -0.00028 -0.00061 3.09279 D3 -3.09340 -0.00005 0.00036 0.00026 0.00062 -3.09279 D4 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 D5 -0.19739 0.00010 -0.00214 0.00066 -0.00147 -0.19886 D6 2.98400 0.00007 -0.00180 0.00085 -0.00095 2.98305 D7 0.19740 -0.00010 0.00212 -0.00066 0.00145 0.19885 D8 -2.98400 -0.00007 0.00177 -0.00082 0.00095 -2.98305 D9 -1.75960 0.00012 0.00474 0.00050 0.00525 -1.75435 D10 2.39644 0.00006 0.00440 -0.00057 0.00383 2.40028 D11 0.31539 -0.00009 0.00362 -0.00104 0.00259 0.31798 D12 1.75959 -0.00012 -0.00473 -0.00051 -0.00524 1.75435 D13 -2.39645 -0.00006 -0.00440 0.00058 -0.00382 -2.40027 D14 -0.31540 0.00009 -0.00362 0.00104 -0.00258 -0.31798 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.008533 0.001800 NO RMS Displacement 0.001904 0.001200 NO Predicted change in Energy=-1.464374D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971551 -0.664425 -0.019803 2 6 0 -0.970659 0.665687 -0.019988 3 6 0 1.147353 -0.000781 0.037769 4 1 0 -1.761759 -1.393280 -0.105238 5 1 0 -1.759889 1.395577 -0.105627 6 1 0 1.601960 -0.001227 -0.968240 7 1 0 1.917322 -0.001189 0.814060 8 8 0 0.313891 -1.151083 0.183408 9 8 0 0.315436 1.150677 0.183083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330112 0.000000 3 C 2.221147 2.221146 0.000000 4 H 1.078405 2.207362 3.228380 0.000000 5 H 2.207363 1.078405 3.228379 2.788857 0.000000 6 H 2.821759 2.821760 1.103958 3.741282 3.741282 7 H 3.079091 3.079090 1.093380 4.039637 4.039636 8 O 1.389422 2.234299 1.427958 2.109574 3.296905 9 O 2.234299 1.389422 1.427955 3.296905 2.109574 6 7 8 9 6 H 0.000000 7 H 1.809985 0.000000 8 O 2.075472 2.071466 0.000000 9 O 2.075469 2.071465 2.301761 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 0.981398 -0.665050 0.031598 2 6 0 0.981390 0.665062 0.031596 3 6 0 -1.136931 -0.000006 0.094000 4 1 0 1.774699 -1.394417 0.072274 5 1 0 1.774681 1.394439 0.072271 6 1 0 -1.533835 -0.000008 1.124140 7 1 0 -1.949628 -0.000012 -0.637439 8 8 0 -0.313809 -1.150883 -0.098401 9 8 0 -0.313824 1.150878 -0.098400 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518924 8.5609857 4.5433926 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 177.6656999841 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\B3LYP13dioxooptimisationexcercise2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000243 -0.000009 Ang= 0.03 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) = -267.110479141 A.U. after 8 cycles NFock= 8 Conv=0.76D-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 0.000004870 -0.000003388 0.000000095 2 6 0.000005080 0.000003503 -0.000000364 3 6 -0.000016213 -0.000001022 0.000027966 4 1 0.000006291 0.000001424 0.000002937 5 1 0.000006304 -0.000001420 0.000002859 6 1 -0.000007020 -0.000000124 -0.000001139 7 1 0.000000186 0.000000067 -0.000003323 8 8 0.000000786 -0.000025425 -0.000014828 9 8 -0.000000284 0.000026384 -0.000014205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027966 RMS 0.000010622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024467 RMS 0.000008263 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 2 4 5 6 DE= -1.50D-06 DEPred=-1.46D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2711D-02 Trust test= 1.02D+00 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00388 0.01043 0.02224 0.03148 0.08126 Eigenvalues --- 0.08161 0.10375 0.10723 0.10935 0.11435 Eigenvalues --- 0.19482 0.23737 0.24389 0.28613 0.32739 Eigenvalues --- 0.34159 0.35253 0.38425 0.40909 0.41247 Eigenvalues --- 0.54004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05005 -0.05616 0.00611 Iteration 1 RMS(Cart)= 0.00018945 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51355 0.00001 0.00000 0.00000 0.00000 2.51355 R2 2.03789 -0.00001 -0.00001 -0.00001 -0.00002 2.03787 R3 2.62563 -0.00001 0.00000 -0.00003 -0.00003 2.62560 R4 2.03789 -0.00001 -0.00001 -0.00001 -0.00002 2.03787 R5 2.62563 -0.00001 0.00000 -0.00003 -0.00003 2.62560 R6 2.08618 0.00000 -0.00001 -0.00001 -0.00002 2.08616 R7 2.06619 0.00000 0.00000 0.00000 0.00000 2.06619 R8 2.69845 0.00000 -0.00001 0.00005 0.00004 2.69849 R9 2.69844 0.00001 -0.00001 0.00006 0.00005 2.69849 A1 2.31358 0.00000 0.00003 -0.00003 0.00001 2.31359 A2 1.92800 0.00001 0.00000 0.00005 0.00005 1.92805 A3 2.04068 -0.00001 -0.00004 -0.00002 -0.00006 2.04062 A4 2.31358 0.00000 0.00003 -0.00003 0.00000 2.31359 A5 1.92800 0.00001 0.00000 0.00005 0.00005 1.92805 A6 2.04068 -0.00001 -0.00004 -0.00002 -0.00006 2.04062 A7 1.93586 0.00000 0.00007 -0.00008 -0.00001 1.93585 A8 1.91025 -0.00001 -0.00005 0.00000 -0.00006 1.91019 A9 1.91025 -0.00001 -0.00005 0.00000 -0.00006 1.91019 A10 1.91592 0.00000 0.00001 0.00001 0.00002 1.91594 A11 1.91593 0.00000 0.00001 0.00000 0.00001 1.91594 A12 1.87460 0.00002 0.00001 0.00008 0.00010 1.87470 A13 1.81617 -0.00002 -0.00001 0.00001 0.00000 1.81618 A14 1.81618 -0.00002 -0.00001 0.00001 0.00000 1.81618 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.09279 0.00000 -0.00002 0.00000 -0.00001 3.09278 D3 -3.09279 0.00000 0.00002 -0.00001 0.00001 -3.09278 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.19886 0.00001 0.00001 0.00032 0.00033 -0.19853 D6 2.98305 0.00001 0.00003 0.00031 0.00034 2.98339 D7 0.19885 -0.00001 -0.00001 -0.00031 -0.00032 0.19853 D8 -2.98305 -0.00001 -0.00003 -0.00031 -0.00033 -2.98338 D9 -1.75435 0.00000 0.00007 -0.00054 -0.00047 -1.75483 D10 2.40028 0.00000 0.00001 -0.00045 -0.00044 2.39984 D11 0.31798 -0.00001 -0.00002 -0.00050 -0.00052 0.31746 D12 1.75435 0.00000 -0.00007 0.00054 0.00047 1.75483 D13 -2.40027 -0.00001 -0.00001 0.00044 0.00043 -2.39984 D14 -0.31798 0.00001 0.00002 0.00050 0.00052 -0.31746 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000555 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-8.461831D-09 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) 1.3894 -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) 1.104 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0934 -DE/DX = 0.0 ! ! R8 R(3,8) 1.428 -DE/DX = 0.0 ! ! R9 R(3,9) 1.428 -DE/DX = 0.0 ! ! A1 A(2,1,4) 132.5586 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.4665 -DE/DX = 0.0 ! ! A3 A(4,1,8) 116.9221 -DE/DX = 0.0 ! ! A4 A(1,2,5) 132.5586 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.4665 -DE/DX = 0.0 ! ! A6 A(5,2,9) 116.9221 -DE/DX = 0.0 ! ! A7 A(6,3,7) 110.9164 -DE/DX = 0.0 ! ! A8 A(6,3,8) 109.4492 -DE/DX = 0.0 ! ! A9 A(6,3,9) 109.4492 -DE/DX = 0.0 ! ! A10 A(7,3,8) 109.7743 -DE/DX = 0.0 ! ! A11 A(7,3,9) 109.7744 -DE/DX = 0.0 ! ! A12 A(8,3,9) 107.4067 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0591 -DE/DX = 0.0 ! ! A14 A(2,9,3) 104.0592 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 177.2038 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) -177.2037 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) -11.3937 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) 170.9161 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) 11.3934 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) -170.9162 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -100.517 -DE/DX = 0.0 ! ! D10 D(7,3,8,1) 137.5257 -DE/DX = 0.0 ! ! D11 D(9,3,8,1) 18.219 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 100.5171 -DE/DX = 0.0 ! ! D13 D(7,3,9,2) -137.5254 -DE/DX = 0.0 ! ! D14 D(8,3,9,2) -18.2189 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971551 -0.664425 -0.019803 2 6 0 -0.970659 0.665687 -0.019988 3 6 0 1.147353 -0.000781 0.037769 4 1 0 -1.761759 -1.393280 -0.105238 5 1 0 -1.759889 1.395577 -0.105627 6 1 0 1.601960 -0.001227 -0.968240 7 1 0 1.917322 -0.001189 0.814060 8 8 0 0.313891 -1.151083 0.183408 9 8 0 0.315436 1.150677 0.183083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330112 0.000000 3 C 2.221147 2.221146 0.000000 4 H 1.078405 2.207362 3.228380 0.000000 5 H 2.207363 1.078405 3.228379 2.788857 0.000000 6 H 2.821759 2.821760 1.103958 3.741282 3.741282 7 H 3.079091 3.079090 1.093380 4.039637 4.039636 8 O 1.389422 2.234299 1.427958 2.109574 3.296905 9 O 2.234299 1.389422 1.427955 3.296905 2.109574 6 7 8 9 6 H 0.000000 7 H 1.809985 0.000000 8 O 2.075472 2.071466 0.000000 9 O 2.075469 2.071465 2.301761 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 0.981398 -0.665050 0.031598 2 6 0 0.981390 0.665062 0.031596 3 6 0 -1.136931 -0.000006 0.094000 4 1 0 1.774699 -1.394417 0.072274 5 1 0 1.774681 1.394439 0.072271 6 1 0 -1.533835 -0.000008 1.124140 7 1 0 -1.949628 -0.000012 -0.637439 8 8 0 -0.313809 -1.150883 -0.098401 9 8 0 -0.313824 1.150878 -0.098400 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518924 8.5609857 4.5433926 ********************************************************************** 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 -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61311 Alpha occ. eigenvalues -- -0.53938 -0.50519 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36716 -0.35246 -0.33766 -0.19595 Alpha virt. eigenvalues -- 0.03793 0.11563 0.11925 0.13058 0.14112 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19475 0.32415 0.39149 Alpha virt. eigenvalues -- 0.48285 0.51816 0.53324 0.54518 0.58043 Alpha virt. eigenvalues -- 0.60432 0.62295 0.66866 0.72946 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83258 0.86841 0.89891 0.96005 Alpha virt. eigenvalues -- 1.00705 1.03438 1.05746 1.05964 1.15370 Alpha virt. eigenvalues -- 1.21343 1.28694 1.39387 1.44126 1.45455 Alpha virt. eigenvalues -- 1.51819 1.57128 1.68535 1.71650 1.86107 Alpha virt. eigenvalues -- 1.91139 1.93713 1.97943 1.99324 2.06413 Alpha virt. eigenvalues -- 2.14233 2.18733 2.24277 2.26761 2.37801 Alpha virt. eigenvalues -- 2.42048 2.52254 2.55130 2.68962 2.71577 Alpha virt. eigenvalues -- 2.72855 2.86868 2.90456 3.10260 3.91129 Alpha virt. eigenvalues -- 4.02930 4.14596 4.29393 4.33727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824636 0.629335 -0.060698 0.372550 -0.041801 0.007496 2 C 0.629335 4.824636 -0.060698 -0.041801 0.372550 0.007496 3 C -0.060698 -0.060698 4.655098 0.006378 0.006378 0.352095 4 H 0.372550 -0.041801 0.006378 0.529476 0.000925 -0.000051 5 H -0.041801 0.372550 0.006378 0.000925 0.529476 -0.000051 6 H 0.007496 0.007496 0.352095 -0.000051 -0.000051 0.673745 7 H 0.004577 0.004577 0.370665 -0.000197 -0.000197 -0.067012 8 O 0.249822 -0.046109 0.264434 -0.034815 0.002674 -0.054148 9 O -0.046109 0.249822 0.264435 0.002674 -0.034815 -0.054148 7 8 9 1 C 0.004577 0.249822 -0.046109 2 C 0.004577 -0.046109 0.249822 3 C 0.370665 0.264434 0.264435 4 H -0.000197 -0.034815 0.002674 5 H -0.000197 0.002674 -0.034815 6 H -0.067012 -0.054148 -0.054148 7 H 0.593316 -0.032250 -0.032250 8 O -0.032250 8.165790 -0.042714 9 O -0.032250 -0.042714 8.165788 Mulliken charges: 1 1 C 0.060191 2 C 0.060191 3 C 0.201915 4 H 0.164861 5 H 0.164861 6 H 0.134577 7 H 0.158773 8 O -0.472684 9 O -0.472683 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225052 2 C 0.225052 3 C 0.495264 8 O -0.472684 9 O -0.472683 Electronic spatial extent (au): = 296.4228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5948 Y= 0.0000 Z= 0.3886 Tot= 0.7105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0477 YY= -30.8547 ZZ= -29.5575 XY= 0.0000 XZ= 0.1002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7722 YY= -3.0347 ZZ= -1.7376 XY= 0.0000 XZ= 0.1002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1025 YYY= 0.0001 ZZZ= -0.8364 XYY= 6.3067 XXY= -0.0001 XXZ= -0.3972 XZZ= -3.2708 YZZ= 0.0000 YYZ= 0.3648 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6461 YYYY= -155.0273 ZZZZ= -35.1811 XXXY= -0.0001 XXXZ= 3.0466 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -0.1111 ZZZY= 0.0000 XXYY= -46.7596 XXZZ= -36.6569 YYZZ= -32.2950 XXYZ= 0.0000 YYXZ= 0.0878 ZZXY= 0.0000 N-N= 1.776656999841D+02 E-N=-9.803371043537D+02 KE= 2.647883800345D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RB3LYP|6-31G(d)|C3H4O2|JA1915|03-N ov-2017|0||# opt=(calcfc,noeigen) freq b3lyp/6-31g(d) geom=connectivit y integral=grid=ultrafine||Title Card Required||0,1|C,-0.9715511348,-0 .6644253839,-0.0198027602|C,-0.9706592302,0.6656866256,-0.0199881298|C ,1.1473531837,-0.000780758,0.0377694482|H,-1.7617593995,-1.3932795067, -0.1052378676|H,-1.7598886955,1.3955765146,-0.1056270827|H,1.601960382 2,-0.0012274555,-0.9682399529|H,1.9173223263,-0.0011892905,0.814060255 4|O,0.3138913623,-1.151083396,0.1834075539|O,0.3154362055,1.1506766503 ,0.1830825358||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD =7.627e-009|RMSF=1.062e-005|Dipole=-0.2249857,0.0001302,-0.1658802|Qua drupole=3.5240933,-2.2562131,-1.2678802,-0.0038253,0.3476973,-0.000089 8|PG=C01 [X(C3H4O2)]||@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 3 minutes 52.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:17:53 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\B3LYP13dioxooptimisationexcercise2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9715511348,-0.6644253839,-0.0198027602 C,0,-0.9706592302,0.6656866256,-0.0199881298 C,0,1.1473531837,-0.000780758,0.0377694482 H,0,-1.7617593995,-1.3932795067,-0.1052378676 H,0,-1.7598886955,1.3955765146,-0.1056270827 H,0,1.6019603822,-0.0012274555,-0.9682399529 H,0,1.9173223263,-0.0011892905,0.8140602554 O,0,0.3138913623,-1.151083396,0.1834075539 O,0,0.3154362055,1.1506766503,0.1830825358 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) 1.3894 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) 1.104 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0934 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.428 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.428 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 132.5586 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.4665 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 116.9221 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 132.5586 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 110.4665 calculate D2E/DX2 analytically ! ! A6 A(5,2,9) 116.9221 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 110.9164 calculate D2E/DX2 analytically ! ! A8 A(6,3,8) 109.4492 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 109.4492 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 109.7743 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 109.7744 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 107.4067 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.0591 calculate D2E/DX2 analytically ! ! A14 A(2,9,3) 104.0592 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 177.2038 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) -177.2037 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,3) -11.3937 calculate D2E/DX2 analytically ! ! D6 D(4,1,8,3) 170.9161 calculate D2E/DX2 analytically ! ! D7 D(1,2,9,3) 11.3934 calculate D2E/DX2 analytically ! ! D8 D(5,2,9,3) -170.9162 calculate D2E/DX2 analytically ! ! D9 D(6,3,8,1) -100.517 calculate D2E/DX2 analytically ! ! D10 D(7,3,8,1) 137.5257 calculate D2E/DX2 analytically ! ! D11 D(9,3,8,1) 18.219 calculate D2E/DX2 analytically ! ! D12 D(6,3,9,2) 100.5171 calculate D2E/DX2 analytically ! ! D13 D(7,3,9,2) -137.5254 calculate D2E/DX2 analytically ! ! D14 D(8,3,9,2) -18.2189 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971551 -0.664425 -0.019803 2 6 0 -0.970659 0.665687 -0.019988 3 6 0 1.147353 -0.000781 0.037769 4 1 0 -1.761759 -1.393280 -0.105238 5 1 0 -1.759889 1.395577 -0.105627 6 1 0 1.601960 -0.001227 -0.968240 7 1 0 1.917322 -0.001189 0.814060 8 8 0 0.313891 -1.151083 0.183408 9 8 0 0.315436 1.150677 0.183083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330112 0.000000 3 C 2.221147 2.221146 0.000000 4 H 1.078405 2.207362 3.228380 0.000000 5 H 2.207363 1.078405 3.228379 2.788857 0.000000 6 H 2.821759 2.821760 1.103958 3.741282 3.741282 7 H 3.079091 3.079090 1.093380 4.039637 4.039636 8 O 1.389422 2.234299 1.427958 2.109574 3.296905 9 O 2.234299 1.389422 1.427955 3.296905 2.109574 6 7 8 9 6 H 0.000000 7 H 1.809985 0.000000 8 O 2.075472 2.071466 0.000000 9 O 2.075469 2.071465 2.301761 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 0.981398 -0.665050 0.031598 2 6 0 0.981390 0.665062 0.031596 3 6 0 -1.136931 -0.000006 0.094000 4 1 0 1.774699 -1.394417 0.072274 5 1 0 1.774681 1.394439 0.072271 6 1 0 -1.533835 -0.000008 1.124140 7 1 0 -1.949628 -0.000012 -0.637439 8 8 0 -0.313809 -1.150883 -0.098401 9 8 0 -0.313824 1.150878 -0.098400 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518924 8.5609857 4.5433926 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 177.6656999841 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\B3LYP13dioxooptimisationexcercise2.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) = -267.110479141 A.U. after 1 cycles NFock= 1 Conv=0.60D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.20D-07 1.62D-04. 18 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= 3.51D-13 1.00D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.96D-16 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 157 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 -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61311 Alpha occ. eigenvalues -- -0.53938 -0.50519 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36716 -0.35246 -0.33766 -0.19595 Alpha virt. eigenvalues -- 0.03793 0.11563 0.11925 0.13058 0.14112 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19475 0.32415 0.39149 Alpha virt. eigenvalues -- 0.48285 0.51816 0.53324 0.54518 0.58043 Alpha virt. eigenvalues -- 0.60432 0.62295 0.66866 0.72946 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83258 0.86841 0.89891 0.96005 Alpha virt. eigenvalues -- 1.00705 1.03438 1.05746 1.05964 1.15370 Alpha virt. eigenvalues -- 1.21343 1.28694 1.39387 1.44126 1.45455 Alpha virt. eigenvalues -- 1.51819 1.57128 1.68535 1.71650 1.86107 Alpha virt. eigenvalues -- 1.91139 1.93713 1.97943 1.99324 2.06413 Alpha virt. eigenvalues -- 2.14233 2.18733 2.24277 2.26761 2.37801 Alpha virt. eigenvalues -- 2.42048 2.52254 2.55130 2.68963 2.71577 Alpha virt. eigenvalues -- 2.72855 2.86868 2.90456 3.10260 3.91129 Alpha virt. eigenvalues -- 4.02930 4.14596 4.29393 4.33727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824635 0.629336 -0.060698 0.372550 -0.041801 0.007496 2 C 0.629336 4.824637 -0.060698 -0.041801 0.372550 0.007496 3 C -0.060698 -0.060698 4.655098 0.006378 0.006378 0.352095 4 H 0.372550 -0.041801 0.006378 0.529476 0.000925 -0.000051 5 H -0.041801 0.372550 0.006378 0.000925 0.529476 -0.000051 6 H 0.007496 0.007496 0.352095 -0.000051 -0.000051 0.673745 7 H 0.004577 0.004577 0.370665 -0.000197 -0.000197 -0.067012 8 O 0.249822 -0.046109 0.264434 -0.034815 0.002674 -0.054148 9 O -0.046109 0.249822 0.264435 0.002674 -0.034815 -0.054148 7 8 9 1 C 0.004577 0.249822 -0.046109 2 C 0.004577 -0.046109 0.249822 3 C 0.370665 0.264434 0.264435 4 H -0.000197 -0.034815 0.002674 5 H -0.000197 0.002674 -0.034815 6 H -0.067012 -0.054148 -0.054148 7 H 0.593316 -0.032250 -0.032250 8 O -0.032250 8.165789 -0.042714 9 O -0.032250 -0.042714 8.165788 Mulliken charges: 1 1 C 0.060191 2 C 0.060190 3 C 0.201915 4 H 0.164861 5 H 0.164861 6 H 0.134577 7 H 0.158773 8 O -0.472684 9 O -0.472684 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225052 2 C 0.225051 3 C 0.495264 8 O -0.472684 9 O -0.472684 APT charges: 1 1 C 0.237553 2 C 0.237552 3 C 0.770055 4 H 0.082466 5 H 0.082466 6 H -0.097186 7 H -0.046064 8 O -0.633420 9 O -0.633421 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.320019 2 C 0.320017 3 C 0.626805 8 O -0.633420 9 O -0.633421 Electronic spatial extent (au): = 296.4228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5948 Y= 0.0000 Z= 0.3886 Tot= 0.7105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0477 YY= -30.8547 ZZ= -29.5575 XY= 0.0000 XZ= 0.1002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7722 YY= -3.0347 ZZ= -1.7376 XY= 0.0000 XZ= 0.1002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1025 YYY= 0.0001 ZZZ= -0.8364 XYY= 6.3067 XXY= -0.0001 XXZ= -0.3972 XZZ= -3.2708 YZZ= 0.0000 YYZ= 0.3648 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6461 YYYY= -155.0273 ZZZZ= -35.1811 XXXY= -0.0001 XXXZ= 3.0466 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -0.1111 ZZZY= 0.0000 XXYY= -46.7596 XXZZ= -36.6569 YYZZ= -32.2950 XXYZ= 0.0000 YYXZ= 0.0878 ZZXY= 0.0000 N-N= 1.776656999841D+02 E-N=-9.803371027209D+02 KE= 2.647883794932D+02 Exact polarizability: 40.132 0.000 37.494 -0.076 0.000 22.091 Approx polarizability: 51.839 0.000 68.273 0.490 0.000 30.559 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 --- -2.8297 -0.0013 -0.0012 -0.0001 5.5376 7.6122 Low frequencies --- 153.0569 509.6641 715.5315 Diagonal vibrational polarizability: 4.9477317 3.8896522 16.5110946 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 -- 153.0568 509.6641 715.5315 Red. masses -- 2.6200 4.5511 1.4448 Frc consts -- 0.0362 0.6965 0.4358 IR Inten -- 11.3082 0.1351 44.1900 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 0.55 0.00 0.37 0.00 -0.13 0.00 -0.07 0.00 -0.01 7 1 -0.25 0.00 0.54 0.00 0.03 0.00 -0.04 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 -- 724.7690 780.2990 885.4587 Red. masses -- 3.6380 1.2720 8.1798 Frc consts -- 1.1259 0.4563 3.7786 IR Inten -- 13.0737 0.2002 15.9147 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 -0.13 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 -0.34 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 7 1 -0.08 0.00 -0.04 0.00 0.01 0.00 0.00 0.25 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 -- 943.9941 1008.8666 1023.8613 Red. masses -- 3.4664 4.6331 5.3999 Frc consts -- 1.8200 2.7784 3.3352 IR Inten -- 90.8454 15.7969 15.8787 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 -0.33 0.32 -0.10 -0.50 0.16 0.01 -0.32 0.08 0.01 6 1 0.00 0.18 0.00 0.00 0.38 0.00 0.49 0.00 -0.08 7 1 0.00 0.58 0.00 0.00 0.11 0.00 0.39 0.00 -0.05 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 -- 1121.0314 1167.2675 1205.4855 Red. masses -- 1.7693 1.5617 2.3227 Frc consts -- 1.3100 1.2537 1.9887 IR Inten -- 34.1937 14.4604 171.1525 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 -0.32 0.00 -0.01 -0.58 0.00 -0.09 0.05 0.00 -0.05 7 1 0.19 0.00 -0.16 0.59 0.00 -0.37 0.10 0.00 -0.02 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 -- 1220.6622 1315.5691 1466.7125 Red. masses -- 1.0789 1.2804 1.3628 Frc consts -- 0.9471 1.3057 1.7273 IR Inten -- 0.7445 2.4710 8.3107 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 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 7 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 8 8 0.01 0.02 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 -- 1567.4016 1702.6531 2973.6869 Red. masses -- 1.1056 5.8149 1.0725 Frc consts -- 1.6003 9.9321 5.5876 IR Inten -- 7.2702 29.6191 125.8924 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 0.65 0.00 0.27 0.04 0.00 0.00 -0.33 0.00 0.92 7 1 0.45 0.00 -0.54 0.07 0.00 -0.03 -0.11 0.00 -0.13 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 -- 3115.3561 3300.7737 3326.1409 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2766 6.9875 7.2548 IR Inten -- 50.2462 1.4520 1.6057 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 -0.06 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.72 0.00 0.67 0.00 0.00 0.00 -0.01 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 -- 201.60444 210.80998 397.22326 X -0.00002 0.99999 -0.00426 Y 1.00000 0.00002 0.00000 Z 0.00000 0.00426 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42962 0.41086 0.21805 Rotational constants (GHZ): 8.95189 8.56099 4.54339 Zero-point vibrational energy 180805.0 (Joules/Mol) 43.21344 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 220.21 733.29 1029.49 1042.78 1122.67 (Kelvin) 1273.98 1358.20 1451.53 1473.11 1612.91 1679.44 1734.42 1756.26 1892.81 2110.27 2255.14 2449.73 4278.47 4482.30 4749.07 4785.57 Zero-point correction= 0.068865 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074059 Thermal correction to Gibbs Free Energy= 0.041839 Sum of electronic and zero-point Energies= -267.041614 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068641 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.241 67.813 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.102 8.280 4.735 Vibration 1 0.619 1.899 2.634 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.569694D-19 -19.244358 -44.311772 Total V=0 0.269946D+13 12.431276 28.624071 Vib (Bot) 0.509844D-31 -31.292563 -72.053788 Vib (Bot) 1 0.132362D+01 0.121762 0.280367 Vib (Bot) 2 0.319697D+00 -0.495261 -1.140381 Vib (V=0) 0.241586D+01 0.383072 0.882055 Vib (V=0) 1 0.191491D+01 0.282147 0.649669 Vib (V=0) 2 0.109347D+01 0.038807 0.089356 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465114D+05 4.667559 10.747453 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004977 -0.000003419 0.000000115 2 6 0.000004990 0.000003386 -0.000000382 3 6 -0.000016207 -0.000001122 0.000027983 4 1 0.000006312 0.000001460 0.000002938 5 1 0.000006288 -0.000001382 0.000002857 6 1 -0.000007018 -0.000000101 -0.000001143 7 1 0.000000184 0.000000084 -0.000003327 8 8 0.000000676 -0.000025353 -0.000014851 9 8 -0.000000201 0.000026446 -0.000014190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027983 RMS 0.000010622 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024456 RMS 0.000008262 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 --- 0.00283 0.01130 0.02190 0.03492 0.08372 Eigenvalues --- 0.09254 0.10351 0.10680 0.11507 0.12082 Eigenvalues --- 0.20763 0.26513 0.26675 0.29226 0.32175 Eigenvalues --- 0.34981 0.37901 0.38481 0.38964 0.42461 Eigenvalues --- 0.58841 Angle between quadratic step and forces= 77.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027821 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51355 0.00001 0.00000 0.00000 0.00000 2.51355 R2 2.03789 -0.00001 0.00000 -0.00002 -0.00002 2.03787 R3 2.62563 -0.00001 0.00000 -0.00003 -0.00003 2.62560 R4 2.03789 -0.00001 0.00000 -0.00001 -0.00001 2.03787 R5 2.62563 -0.00001 0.00000 -0.00003 -0.00003 2.62560 R6 2.08618 0.00000 0.00000 -0.00002 -0.00002 2.08616 R7 2.06619 0.00000 0.00000 0.00001 0.00001 2.06620 R8 2.69845 0.00000 0.00000 0.00004 0.00004 2.69849 R9 2.69844 0.00001 0.00000 0.00005 0.00005 2.69849 A1 2.31358 0.00000 0.00000 0.00000 0.00000 2.31358 A2 1.92800 0.00001 0.00000 0.00006 0.00006 1.92806 A3 2.04068 -0.00001 0.00000 -0.00005 -0.00005 2.04062 A4 2.31358 0.00000 0.00000 0.00000 0.00000 2.31358 A5 1.92800 0.00001 0.00000 0.00006 0.00006 1.92806 A6 2.04068 -0.00001 0.00000 -0.00005 -0.00005 2.04062 A7 1.93586 0.00000 0.00000 -0.00003 -0.00003 1.93583 A8 1.91025 -0.00001 0.00000 -0.00006 -0.00006 1.91019 A9 1.91025 -0.00001 0.00000 -0.00006 -0.00006 1.91019 A10 1.91592 0.00000 0.00000 0.00002 0.00002 1.91594 A11 1.91593 0.00000 0.00000 0.00002 0.00002 1.91594 A12 1.87460 0.00002 0.00000 0.00012 0.00012 1.87472 A13 1.81617 -0.00002 0.00000 0.00003 0.00003 1.81621 A14 1.81618 -0.00002 0.00000 0.00003 0.00003 1.81621 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.09279 0.00000 0.00000 0.00002 0.00002 3.09281 D3 -3.09279 0.00000 0.00000 -0.00002 -0.00002 -3.09281 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.19886 0.00001 0.00000 0.00047 0.00047 -0.19838 D6 2.98305 0.00001 0.00000 0.00046 0.00046 2.98350 D7 0.19885 -0.00001 0.00000 -0.00047 -0.00047 0.19838 D8 -2.98305 -0.00001 0.00000 -0.00045 -0.00045 -2.98350 D9 -1.75435 0.00000 0.00000 -0.00071 -0.00071 -1.75507 D10 2.40028 0.00000 0.00000 -0.00065 -0.00065 2.39962 D11 0.31798 -0.00001 0.00000 -0.00075 -0.00075 0.31723 D12 1.75435 0.00000 0.00000 0.00071 0.00071 1.75507 D13 -2.40027 -0.00001 0.00000 0.00065 0.00065 -2.39962 D14 -0.31798 0.00001 0.00000 0.00075 0.00075 -0.31723 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000806 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-1.073595D-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) 1.3894 -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) 1.104 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0934 -DE/DX = 0.0 ! ! R8 R(3,8) 1.428 -DE/DX = 0.0 ! ! R9 R(3,9) 1.428 -DE/DX = 0.0 ! ! A1 A(2,1,4) 132.5586 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.4665 -DE/DX = 0.0 ! ! A3 A(4,1,8) 116.9221 -DE/DX = 0.0 ! ! A4 A(1,2,5) 132.5586 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.4665 -DE/DX = 0.0 ! ! A6 A(5,2,9) 116.9221 -DE/DX = 0.0 ! ! A7 A(6,3,7) 110.9164 -DE/DX = 0.0 ! ! A8 A(6,3,8) 109.4492 -DE/DX = 0.0 ! ! A9 A(6,3,9) 109.4492 -DE/DX = 0.0 ! ! A10 A(7,3,8) 109.7743 -DE/DX = 0.0 ! ! A11 A(7,3,9) 109.7744 -DE/DX = 0.0 ! ! A12 A(8,3,9) 107.4067 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0591 -DE/DX = 0.0 ! ! A14 A(2,9,3) 104.0592 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 177.2038 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) -177.2037 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) -11.3937 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) 170.9161 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) 11.3934 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) -170.9162 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -100.517 -DE/DX = 0.0 ! ! D10 D(7,3,8,1) 137.5257 -DE/DX = 0.0 ! ! D11 D(9,3,8,1) 18.219 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 100.5171 -DE/DX = 0.0 ! ! D13 D(7,3,9,2) -137.5254 -DE/DX = 0.0 ! ! D14 D(8,3,9,2) -18.2189 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RB3LYP|6-31G(d)|C3H4O2|JA1915|03-N ov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-0.9715511348,-0.6644253839,-0.0 198027602|C,-0.9706592302,0.6656866256,-0.0199881298|C,1.1473531837,-0 .000780758,0.0377694482|H,-1.7617593995,-1.3932795067,-0.1052378676|H, -1.7598886955,1.3955765146,-0.1056270827|H,1.6019603822,-0.0012274555, -0.9682399529|H,1.9173223263,-0.0011892905,0.8140602554|O,0.3138913623 ,-1.151083396,0.1834075539|O,0.3154362055,1.1506766503,0.1830825358||V ersion=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=5.971e-009|RMSF =1.062e-005|ZeroPoint=0.068865|Thermal=0.0731143|Dipole=-0.2249857,0.0 001278,-0.1658803|DipoleDeriv=0.554184,-0.3422585,0.0981499,-0.3111443 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KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:19:04 2017.