Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11652. 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 10-Dec-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\E xercise2\Good Stuff\B3LYP_Oxo_PM6.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.00541 0.67296 0. H 1.73791 1.45022 0. C 1.00542 -0.67274 0. H 1.73882 -1.44924 0. O -0.30749 -1.16694 0. O -0.3078 1.16674 0. C -1.18301 -0.00012 0. H -1.76068 0.00001 -0.93365 H -1.76068 0.00001 0.93365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.068 estimate D2E/DX2 ! ! R2 R(1,3) 1.3457 estimate D2E/DX2 ! ! R3 R(1,6) 1.403 estimate D2E/DX2 ! ! R4 R(3,4) 1.0681 estimate D2E/DX2 ! ! R5 R(3,5) 1.4028 estimate D2E/DX2 ! ! R6 R(5,7) 1.4588 estimate D2E/DX2 ! ! R7 R(6,7) 1.4586 estimate D2E/DX2 ! ! R8 R(7,8) 1.0979 estimate D2E/DX2 ! ! R9 R(7,9) 1.0979 estimate D2E/DX2 ! ! A1 A(2,1,3) 136.6981 estimate D2E/DX2 ! ! A2 A(2,1,6) 112.6952 estimate D2E/DX2 ! ! A3 A(3,1,6) 110.6067 estimate D2E/DX2 ! ! A4 A(1,3,4) 136.6347 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.6271 estimate D2E/DX2 ! ! A6 A(4,3,5) 112.7382 estimate D2E/DX2 ! ! A7 A(3,5,7) 106.2553 estimate D2E/DX2 ! ! A8 A(1,6,7) 106.2652 estimate D2E/DX2 ! ! A9 A(5,7,6) 106.2457 estimate D2E/DX2 ! ! A10 A(5,7,8) 108.4137 estimate D2E/DX2 ! ! A11 A(5,7,9) 108.4137 estimate D2E/DX2 ! ! A12 A(6,7,8) 108.3981 estimate D2E/DX2 ! ! A13 A(6,7,9) 108.3981 estimate D2E/DX2 ! ! A14 A(8,7,9) 116.5078 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,6,7) 0.0 estimate D2E/DX2 ! ! D7 D(1,3,5,7) 0.0 estimate D2E/DX2 ! ! D8 D(4,3,5,7) 180.0 estimate D2E/DX2 ! ! D9 D(3,5,7,6) 0.0 estimate D2E/DX2 ! ! D10 D(3,5,7,8) 116.3271 estimate D2E/DX2 ! ! D11 D(3,5,7,9) -116.3271 estimate D2E/DX2 ! ! D12 D(1,6,7,5) 0.0 estimate D2E/DX2 ! ! D13 D(1,6,7,8) -116.3376 estimate D2E/DX2 ! ! D14 D(1,6,7,9) 116.3375 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005415 0.672961 0.000000 2 1 0 1.737909 1.450215 0.000000 3 6 0 1.005417 -0.672743 0.000000 4 1 0 1.738822 -1.449236 0.000000 5 8 0 -0.307486 -1.166942 0.000000 6 8 0 -0.307804 1.166740 0.000000 7 6 0 -1.183006 -0.000115 0.000000 8 1 0 -1.760680 0.000008 -0.933652 9 1 0 -1.760679 0.000008 0.933652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068022 0.000000 3 C 1.345704 2.245773 0.000000 4 H 2.245352 2.899451 1.068094 0.000000 5 O 2.260299 3.321619 1.402835 2.065688 0.000000 6 O 1.402983 2.065260 2.260143 3.321447 2.333682 7 C 2.289589 3.261166 2.289459 3.261446 1.458774 8 H 2.995973 3.900632 2.995929 3.901093 2.084527 9 H 2.995972 3.900631 2.995928 3.901092 2.084526 6 7 8 9 6 O 0.000000 7 C 1.458605 0.000000 8 H 2.084183 1.097913 0.000000 9 H 2.084182 1.097913 1.867304 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(C3H2O2),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672863 -1.005480 0.000000 2 1 0 -1.450046 -1.738050 0.000000 3 6 0 0.672841 -1.005351 0.000000 4 1 0 1.449405 -1.738681 0.000000 5 8 0 1.166912 0.307600 0.000000 6 8 0 -1.166770 0.307691 0.000000 7 6 0 0.000000 1.183006 0.000000 8 1 0 -0.000179 1.760680 0.933652 9 1 0 -0.000179 1.760680 -0.933652 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6866146 8.3653189 4.3916008 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 61 symmetry adapted basis functions of A' symmetry. There are 22 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 175.3483926497 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 3.17D-03 NBF= 61 22 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 61 22 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. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=9327001. 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) = -267.106621654 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0094 ********************************************************************** 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 -- -19.17368 -19.17362 -10.29577 -10.23692 -10.23612 Alpha occ. eigenvalues -- -1.09074 -1.00147 -0.76504 -0.64605 -0.61219 Alpha occ. eigenvalues -- -0.53391 -0.50151 -0.44692 -0.43633 -0.38902 Alpha occ. eigenvalues -- -0.35561 -0.34944 -0.34081 -0.19197 Alpha virt. eigenvalues -- 0.03763 0.10304 0.11405 0.12123 0.14663 Alpha virt. eigenvalues -- 0.15799 0.16642 0.17921 0.32457 0.38290 Alpha virt. eigenvalues -- 0.48029 0.51552 0.52300 0.53605 0.58373 Alpha virt. eigenvalues -- 0.59638 0.62276 0.68296 0.73433 0.81348 Alpha virt. eigenvalues -- 0.81980 0.83622 0.87438 0.89729 0.96946 Alpha virt. eigenvalues -- 0.98993 1.02675 1.05121 1.06929 1.14505 Alpha virt. eigenvalues -- 1.20203 1.36121 1.39300 1.41125 1.45095 Alpha virt. eigenvalues -- 1.53350 1.57847 1.67363 1.71411 1.86925 Alpha virt. eigenvalues -- 1.90652 1.90884 1.93928 1.99384 2.03613 Alpha virt. eigenvalues -- 2.17786 2.17834 2.18716 2.21474 2.34536 Alpha virt. eigenvalues -- 2.38389 2.52181 2.52927 2.67716 2.70579 Alpha virt. eigenvalues -- 2.73186 2.82471 2.87548 3.08729 3.91593 Alpha virt. eigenvalues -- 3.97628 4.13503 4.29640 4.34979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821843 0.373851 0.621741 -0.039771 -0.041485 0.246096 2 H 0.373851 0.528696 -0.039754 0.000581 0.002622 -0.037316 3 C 0.621741 -0.039754 4.821922 0.373839 0.246087 -0.041528 4 H -0.039771 0.000581 0.373839 0.528716 -0.037297 0.002624 5 O -0.041485 0.002622 0.246087 -0.037297 8.187854 -0.038872 6 O 0.246096 -0.037316 -0.041528 0.002624 -0.038872 8.187959 7 C -0.055782 0.006299 -0.055758 0.006298 0.253255 0.253299 8 H 0.005029 -0.000177 0.005026 -0.000177 -0.041524 -0.041556 9 H 0.005029 -0.000177 0.005026 -0.000177 -0.041524 -0.041556 7 8 9 1 C -0.055782 0.005029 0.005029 2 H 0.006299 -0.000177 -0.000177 3 C -0.055758 0.005026 0.005026 4 H 0.006298 -0.000177 -0.000177 5 O 0.253255 -0.041524 -0.041524 6 O 0.253299 -0.041556 -0.041556 7 C 4.664148 0.360146 0.360146 8 H 0.360146 0.617839 -0.060976 9 H 0.360146 -0.060976 0.617839 Mulliken charges: 1 1 C 0.063448 2 H 0.165373 3 C 0.063399 4 H 0.165363 5 O -0.489116 6 O -0.489152 7 C 0.207948 8 H 0.156368 9 H 0.156368 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228821 3 C 0.228762 5 O -0.489116 6 O -0.489152 7 C 0.520685 Electronic spatial extent (au): = 302.8067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.4485 Z= 0.0000 Tot= 0.4485 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8906 YY= -23.1034 ZZ= -29.3182 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1199 YY= 4.6673 ZZ= -1.5475 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0049 YYY= 2.4782 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.8259 XXZ= 0.0000 XZZ= -0.0001 YZZ= 3.9306 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -158.7480 YYYY= -171.3830 ZZZZ= -33.6723 XXXY= 0.0079 XXXZ= 0.0000 YYYX= -0.0050 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.7196 XXZZ= -32.9751 YYZZ= -36.4894 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0005 N-N= 1.753483926497D+02 E-N=-9.756986745872D+02 KE= 2.646214525863D+02 Symmetry A' KE= 2.509754662440D+02 Symmetry A" KE= 1.364598634229D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.019929665 -0.018050466 0.000000000 2 1 0.010175208 0.000638594 0.000000000 3 6 -0.019685870 0.018061698 0.000000000 4 1 0.010075222 -0.000654992 0.000000000 5 8 -0.002156765 0.012768196 0.000000000 6 8 -0.002093742 -0.012723189 0.000000000 7 6 0.034341433 0.000024017 0.000000000 8 1 -0.005362911 -0.000031929 0.005885099 9 1 -0.005362911 -0.000031929 -0.005885099 ------------------------------------------------------------------- Cartesian Forces: Max 0.034341433 RMS 0.011026433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020646524 RMS 0.006541995 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01062 0.02020 0.02409 0.02640 0.07752 Eigenvalues --- 0.10077 0.11304 0.11677 0.16000 0.16000 Eigenvalues --- 0.22530 0.23577 0.33914 0.33914 0.35164 Eigenvalues --- 0.36249 0.37472 0.37481 0.42874 0.44645 Eigenvalues --- 0.53488 RFO step: Lambda=-5.43726709D-03 EMin= 1.06199860D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02521276 RMS(Int)= 0.00068003 Iteration 2 RMS(Cart)= 0.00064468 RMS(Int)= 0.00022973 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00022973 ClnCor: largest displacement from symmetrization is 8.17D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01827 0.00744 0.00000 0.01957 0.01957 2.03784 R2 2.54301 -0.02065 0.00000 -0.03675 -0.03692 2.50609 R3 2.65125 -0.01021 0.00000 -0.02244 -0.02250 2.62876 R4 2.01840 0.00739 0.00000 0.01945 0.01945 2.03786 R5 2.65097 -0.01020 0.00000 -0.02240 -0.02246 2.62852 R6 2.75668 -0.01472 0.00000 -0.03886 -0.03872 2.71797 R7 2.75636 -0.01466 0.00000 -0.03867 -0.03853 2.71783 R8 2.07476 -0.00218 0.00000 -0.00633 -0.00633 2.06842 R9 2.07476 -0.00218 0.00000 -0.00633 -0.00633 2.06842 A1 2.38583 -0.00820 0.00000 -0.04612 -0.04606 2.33977 A2 1.96690 0.00586 0.00000 0.03887 0.03893 2.00584 A3 1.93045 0.00235 0.00000 0.00725 0.00713 1.93758 A4 2.38473 -0.00809 0.00000 -0.04546 -0.04540 2.33933 A5 1.93081 0.00230 0.00000 0.00704 0.00692 1.93773 A6 1.96765 0.00579 0.00000 0.03842 0.03848 2.00613 A7 1.85450 -0.00448 0.00000 -0.02066 -0.02043 1.83408 A8 1.85468 -0.00452 0.00000 -0.02082 -0.02058 1.83410 A9 1.85434 0.00436 0.00000 0.02718 0.02696 1.88129 A10 1.89218 0.00105 0.00000 0.01390 0.01334 1.90552 A11 1.89218 0.00105 0.00000 0.01390 0.01334 1.90552 A12 1.89190 0.00110 0.00000 0.01437 0.01382 1.90572 A13 1.89190 0.00110 0.00000 0.01437 0.01382 1.90572 A14 2.03344 -0.00759 0.00000 -0.07497 -0.07494 1.95850 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.03029 0.00404 0.00000 0.03752 0.03785 2.06814 D11 -2.03029 -0.00404 0.00000 -0.03752 -0.03785 -2.06814 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.03047 -0.00400 0.00000 -0.03720 -0.03753 -2.06801 D14 2.03047 0.00400 0.00000 0.03720 0.03753 2.06801 Item Value Threshold Converged? Maximum Force 0.020647 0.000450 NO RMS Force 0.006542 0.000300 NO Maximum Displacement 0.069883 0.001800 NO RMS Displacement 0.025568 0.001200 NO Predicted change in Energy=-2.800293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985876 0.663288 0.000000 2 1 0 1.760786 1.413235 0.000000 3 6 0 0.985951 -0.662880 0.000000 4 1 0 1.761281 -1.412401 0.000000 5 8 0 -0.312379 -1.161962 0.000000 6 8 0 -0.312702 1.162076 0.000000 7 6 0 -1.160051 -0.000017 0.000000 8 1 0 -1.770428 -0.000221 -0.908573 9 1 0 -1.770428 -0.000221 0.908573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078381 0.000000 3 C 1.326168 2.215992 0.000000 4 H 2.215793 2.825636 1.078387 0.000000 5 O 2.239867 3.306002 1.390951 2.088728 0.000000 6 O 1.391078 2.088644 2.239859 3.305955 2.324039 7 C 2.246103 3.244776 2.246044 3.244844 1.438285 8 H 2.977072 3.910605 2.976952 3.910591 2.073898 9 H 2.977072 3.910605 2.976952 3.910591 2.073898 6 7 8 9 6 O 0.000000 7 C 1.438214 0.000000 8 H 2.073982 1.094561 0.000000 9 H 2.073982 1.094561 1.817145 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(C3H2O2),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663095 -0.989856 0.000000 2 1 0 -1.412966 -1.764839 0.000000 3 6 0 0.663073 -0.989802 0.000000 4 1 0 1.412669 -1.765059 0.000000 5 8 0 1.162028 0.308577 0.000000 6 8 0 -1.162011 0.308674 0.000000 7 6 0 0.000000 1.156136 0.000000 8 1 0 0.000145 1.766512 0.908573 9 1 0 0.000145 1.766512 -0.908573 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8922208 8.5030370 4.4747131 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 61 symmetry adapted basis functions of A' symmetry. There are 22 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 177.0019409259 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 3.06D-03 NBF= 61 22 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 61 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_Oxo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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 symmetry-blocked form, NReq=9327001. 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) = -267.109882673 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002562231 0.006150271 0.000000000 2 1 0.002024560 -0.002202331 0.000000000 3 6 -0.002456801 -0.006112162 0.000000000 4 1 0.002000944 0.002179573 0.000000000 5 8 -0.000681936 0.005470539 0.000000000 6 8 -0.000657340 -0.005482887 0.000000000 7 6 0.008790755 -0.000024852 0.000000000 8 1 -0.003228975 0.000010924 -0.000234964 9 1 -0.003228975 0.000010924 0.000234964 ------------------------------------------------------------------- Cartesian Forces: Max 0.008790755 RMS 0.003130589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003620570 RMS 0.001550723 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.26D-03 DEPred=-2.80D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9369D-01 Trust test= 1.16D+00 RLast= 1.65D-01 DXMaxT set to 4.94D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01057 0.02035 0.02374 0.02618 0.07374 Eigenvalues --- 0.08621 0.11607 0.11961 0.14034 0.16000 Eigenvalues --- 0.22521 0.24477 0.33177 0.33914 0.34699 Eigenvalues --- 0.36268 0.37477 0.38074 0.42854 0.44558 Eigenvalues --- 0.57007 RFO step: Lambda=-3.87522817D-04 EMin= 1.05705100D-02 Quartic linear search produced a step of 0.22298. Iteration 1 RMS(Cart)= 0.01293670 RMS(Int)= 0.00015996 Iteration 2 RMS(Cart)= 0.00014335 RMS(Int)= 0.00006580 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006580 ClnCor: largest displacement from symmetrization is 2.63D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03784 -0.00008 0.00436 -0.00340 0.00097 2.03881 R2 2.50609 0.00125 -0.00823 0.00928 0.00100 2.50709 R3 2.62876 -0.00145 -0.00502 -0.00001 -0.00505 2.62371 R4 2.03786 -0.00008 0.00434 -0.00338 0.00096 2.03882 R5 2.62852 -0.00141 -0.00501 0.00008 -0.00494 2.62357 R6 2.71797 -0.00293 -0.00863 -0.00431 -0.01291 2.70506 R7 2.71783 -0.00294 -0.00859 -0.00435 -0.01290 2.70493 R8 2.06842 0.00200 -0.00141 0.00821 0.00680 2.07522 R9 2.06842 0.00200 -0.00141 0.00821 0.00680 2.07522 A1 2.33977 -0.00247 -0.01027 -0.01323 -0.02349 2.31628 A2 2.00584 0.00362 0.00868 0.01870 0.02740 2.03323 A3 1.93758 -0.00115 0.00159 -0.00547 -0.00391 1.93367 A4 2.33933 -0.00243 -0.01012 -0.01304 -0.02315 2.31618 A5 1.93773 -0.00117 0.00154 -0.00553 -0.00402 1.93371 A6 2.00613 0.00360 0.00858 0.01857 0.02717 2.03330 A7 1.83408 0.00138 -0.00455 0.00882 0.00433 1.83841 A8 1.83410 0.00138 -0.00459 0.00884 0.00432 1.83841 A9 1.88129 -0.00045 0.00601 -0.00667 -0.00073 1.88057 A10 1.90552 0.00077 0.00297 0.00591 0.00873 1.91425 A11 1.90552 0.00077 0.00297 0.00591 0.00873 1.91425 A12 1.90572 0.00075 0.00308 0.00562 0.00855 1.91427 A13 1.90572 0.00075 0.00308 0.00562 0.00855 1.91427 A14 1.95850 -0.00253 -0.01671 -0.01613 -0.03281 1.92569 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.06814 0.00107 0.00844 0.00619 0.01473 2.08287 D11 -2.06814 -0.00107 -0.00844 -0.00619 -0.01473 -2.08287 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.06801 -0.00108 -0.00837 -0.00638 -0.01485 -2.08286 D14 2.06801 0.00108 0.00837 0.00638 0.01485 2.08286 Item Value Threshold Converged? Maximum Force 0.003621 0.000450 NO RMS Force 0.001551 0.000300 NO Maximum Displacement 0.033444 0.001800 NO RMS Displacement 0.012949 0.001200 NO Predicted change in Energy=-3.216378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984170 0.663583 0.000000 2 1 0 1.776794 1.395537 0.000000 3 6 0 0.984354 -0.663113 0.000000 4 1 0 1.777261 -1.394764 0.000000 5 8 0 -0.313484 -1.156156 0.000000 6 8 0 -0.313892 1.156236 0.000000 7 6 0 -1.157595 -0.000067 0.000000 8 1 0 -1.784851 -0.000180 -0.901389 9 1 0 -1.784851 -0.000180 0.901389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078893 0.000000 3 C 1.326696 2.205901 0.000000 4 H 2.205853 2.790301 1.078895 0.000000 5 O 2.235029 3.298545 1.388335 2.104317 0.000000 6 O 1.388406 2.104337 2.235056 3.298564 2.312392 7 C 2.242228 3.249361 2.242226 3.249394 1.431456 8 H 2.986731 3.930120 2.986717 3.930141 2.076946 9 H 2.986731 3.930120 2.986717 3.930141 2.076946 6 7 8 9 6 O 0.000000 7 C 1.431388 0.000000 8 H 2.076901 1.098158 0.000000 9 H 2.076901 1.098158 1.802778 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(C3H2O2),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663356 -0.988710 0.000000 2 1 0 -1.395201 -1.781435 0.000000 3 6 0 0.663340 -0.988713 0.000000 4 1 0 1.395100 -1.781520 0.000000 5 8 0 1.156205 0.309193 0.000000 6 8 0 -1.156187 0.309284 0.000000 7 6 0 0.000000 1.153146 0.000000 8 1 0 0.000027 1.780401 0.901389 9 1 0 0.000027 1.780401 -0.901389 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8816827 8.5824061 4.4918068 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 61 symmetry adapted basis functions of A' symmetry. There are 22 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 177.3261602438 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 3.10D-03 NBF= 61 22 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 61 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_Oxo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000006 Ang= 0.00 deg. Initial guess 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") 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 symmetry-blocked form, NReq=9327001. 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) = -267.110211090 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000340967 0.002665383 0.000000000 2 1 -0.000221447 -0.000465747 0.000000000 3 6 -0.000306101 -0.002643938 0.000000000 4 1 -0.000225560 0.000461429 0.000000000 5 8 0.000043113 0.000066387 0.000000000 6 8 0.000090680 -0.000064655 0.000000000 7 6 0.001504354 -0.000014372 0.000000000 8 1 -0.000272036 -0.000002243 -0.000495502 9 1 -0.000272036 -0.000002243 0.000495502 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665383 RMS 0.000810930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001954617 RMS 0.000429428 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.28D-04 DEPred=-3.22D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.33D-02 DXNew= 8.3028D-01 2.1993D-01 Trust test= 1.02D+00 RLast= 7.33D-02 DXMaxT set to 4.94D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01056 0.02033 0.02355 0.02605 0.07286 Eigenvalues --- 0.08712 0.11653 0.12010 0.13522 0.16000 Eigenvalues --- 0.22526 0.25121 0.32220 0.33914 0.34718 Eigenvalues --- 0.36258 0.37477 0.38162 0.42834 0.44185 Eigenvalues --- 0.58454 RFO step: Lambda=-1.62127948D-05 EMin= 1.05610616D-02 Quartic linear search produced a step of 0.05348. Iteration 1 RMS(Cart)= 0.00112704 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 ClnCor: largest displacement from symmetrization is 5.63D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03881 -0.00048 0.00005 -0.00121 -0.00116 2.03765 R2 2.50709 0.00195 0.00005 0.00353 0.00359 2.51068 R3 2.62371 -0.00061 -0.00027 -0.00135 -0.00162 2.62209 R4 2.03882 -0.00048 0.00005 -0.00121 -0.00116 2.03765 R5 2.62357 -0.00058 -0.00026 -0.00127 -0.00154 2.62204 R6 2.70506 -0.00016 -0.00069 -0.00059 -0.00128 2.70378 R7 2.70493 -0.00013 -0.00069 -0.00052 -0.00121 2.70373 R8 2.07522 0.00056 0.00036 0.00147 0.00183 2.07705 R9 2.07522 0.00056 0.00036 0.00147 0.00183 2.07705 A1 2.31628 -0.00014 -0.00126 -0.00093 -0.00219 2.31409 A2 2.03323 0.00025 0.00147 0.00067 0.00213 2.03536 A3 1.93367 -0.00011 -0.00021 0.00027 0.00006 1.93373 A4 2.31618 -0.00014 -0.00124 -0.00091 -0.00215 2.31403 A5 1.93371 -0.00011 -0.00021 0.00028 0.00007 1.93378 A6 2.03330 0.00024 0.00145 0.00062 0.00208 2.03537 A7 1.83841 -0.00029 0.00023 -0.00181 -0.00157 1.83684 A8 1.83841 -0.00028 0.00023 -0.00179 -0.00155 1.83686 A9 1.88057 0.00078 -0.00004 0.00304 0.00300 1.88357 A10 1.91425 -0.00021 0.00047 -0.00092 -0.00046 1.91379 A11 1.91425 -0.00021 0.00047 -0.00092 -0.00046 1.91379 A12 1.91427 -0.00021 0.00046 -0.00088 -0.00043 1.91384 A13 1.91427 -0.00021 0.00046 -0.00088 -0.00043 1.91384 A14 1.92569 0.00007 -0.00175 0.00061 -0.00115 1.92454 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.08287 0.00009 0.00079 0.00021 0.00100 2.08387 D11 -2.08287 -0.00009 -0.00079 -0.00021 -0.00100 -2.08387 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.08286 -0.00009 -0.00079 -0.00018 -0.00098 -2.08384 D14 2.08286 0.00009 0.00079 0.00018 0.00098 2.08384 Item Value Threshold Converged? Maximum Force 0.001955 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.003332 0.001800 NO RMS Displacement 0.001127 0.001200 YES Predicted change in Energy=-8.965602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982999 0.664549 0.000000 2 1 0 1.776773 1.394349 0.000000 3 6 0 0.983181 -0.664045 0.000000 4 1 0 1.777201 -1.393579 0.000000 5 8 0 -0.313865 -1.156884 0.000000 6 8 0 -0.314233 1.156977 0.000000 7 6 0 -1.155832 -0.000070 0.000000 8 1 0 -1.784159 -0.000201 -0.901826 9 1 0 -1.784159 -0.000201 0.901826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078278 0.000000 3 C 1.328594 2.206076 0.000000 4 H 2.206048 2.787928 1.078280 0.000000 5 O 2.235951 3.298417 1.387522 2.104419 0.000000 6 O 1.387551 2.104437 2.235934 3.298398 2.313860 7 C 2.239714 3.247241 2.239696 3.247237 1.430778 8 H 2.985356 3.929160 2.985322 3.929132 2.076769 9 H 2.985356 3.929160 2.985322 3.929132 2.076769 6 7 8 9 6 O 0.000000 7 C 1.430750 0.000000 8 H 2.076784 1.099129 0.000000 9 H 2.076784 1.099129 1.803652 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(C3H2O2),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664307 -0.987755 0.000000 2 1 0 -1.393991 -1.781636 0.000000 3 6 0 0.664287 -0.987743 0.000000 4 1 0 1.393937 -1.781656 0.000000 5 8 0 1.156936 0.309375 0.000000 6 8 0 -1.156924 0.309405 0.000000 7 6 0 0.000000 1.151173 0.000000 8 1 0 0.000039 1.779500 0.901826 9 1 0 0.000039 1.779500 -0.901826 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8974555 8.5708388 4.4927881 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 61 symmetry adapted basis functions of A' symmetry. There are 22 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 177.3465834305 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 3.12D-03 NBF= 61 22 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 61 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_Oxo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000006 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=9327001. 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) = -267.110218607 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000087185 0.000031274 0.000000000 2 1 0.000017971 -0.000051768 0.000000000 3 6 0.000110962 -0.000032191 0.000000000 4 1 0.000016675 0.000050093 0.000000000 5 8 0.000172291 0.000162806 0.000000000 6 8 0.000180609 -0.000155400 0.000000000 7 6 -0.000680564 -0.000010701 0.000000000 8 1 0.000047436 0.000002944 -0.000033324 9 1 0.000047436 0.000002944 0.000033324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680564 RMS 0.000150394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359969 RMS 0.000100661 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.52D-06 DEPred=-8.97D-06 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-03 DXNew= 8.3028D-01 2.4842D-02 Trust test= 8.38D-01 RLast= 8.28D-03 DXMaxT set to 4.94D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01056 0.02034 0.02353 0.02604 0.07265 Eigenvalues --- 0.09037 0.11676 0.12032 0.12574 0.16000 Eigenvalues --- 0.22527 0.28028 0.33670 0.33914 0.35194 Eigenvalues --- 0.36263 0.37476 0.37687 0.42834 0.45194 Eigenvalues --- 0.57494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.67429190D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86194 0.13806 Iteration 1 RMS(Cart)= 0.00036421 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 8.37D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03765 -0.00002 0.00016 -0.00024 -0.00008 2.03758 R2 2.51068 -0.00013 -0.00050 0.00035 -0.00015 2.51053 R3 2.62209 0.00007 0.00022 -0.00018 0.00004 2.62213 R4 2.03765 -0.00002 0.00016 -0.00024 -0.00008 2.03758 R5 2.62204 0.00007 0.00021 -0.00015 0.00006 2.62210 R6 2.70378 0.00013 0.00018 0.00015 0.00033 2.70410 R7 2.70373 0.00013 0.00017 0.00017 0.00033 2.70406 R8 2.07705 0.00000 -0.00025 0.00027 0.00002 2.07707 R9 2.07705 0.00000 -0.00025 0.00027 0.00002 2.07707 A1 2.31409 -0.00002 0.00030 -0.00044 -0.00014 2.31396 A2 2.03536 0.00008 -0.00029 0.00065 0.00036 2.03572 A3 1.93373 -0.00005 -0.00001 -0.00021 -0.00022 1.93351 A4 2.31403 -0.00002 0.00030 -0.00040 -0.00011 2.31392 A5 1.93378 -0.00006 -0.00001 -0.00025 -0.00026 1.93352 A6 2.03537 0.00008 -0.00029 0.00065 0.00036 2.03574 A7 1.83684 0.00024 0.00022 0.00060 0.00082 1.83765 A8 1.83686 0.00024 0.00021 0.00059 0.00080 1.83766 A9 1.88357 -0.00036 -0.00041 -0.00073 -0.00114 1.88243 A10 1.91379 0.00008 0.00006 0.00003 0.00009 1.91388 A11 1.91379 0.00008 0.00006 0.00003 0.00009 1.91388 A12 1.91384 0.00007 0.00006 0.00000 0.00006 1.91390 A13 1.91384 0.00007 0.00006 0.00000 0.00006 1.91390 A14 1.92454 0.00005 0.00016 0.00064 0.00079 1.92533 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.08387 -0.00008 -0.00014 -0.00041 -0.00055 2.08332 D11 -2.08387 0.00008 0.00014 0.00041 0.00055 -2.08332 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.08384 0.00008 0.00014 0.00039 0.00053 -2.08331 D14 2.08384 -0.00008 -0.00014 -0.00039 -0.00053 2.08331 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.001255 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-6.189400D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0783 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3286 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3876 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0783 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3875 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.4308 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.4307 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0991 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.5878 -DE/DX = 0.0 ! ! A2 A(2,1,6) 116.6178 -DE/DX = 0.0001 ! ! A3 A(3,1,6) 110.7945 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 132.5842 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.7975 -DE/DX = -0.0001 ! ! A6 A(4,3,5) 116.6183 -DE/DX = 0.0001 ! ! A7 A(3,5,7) 105.2431 -DE/DX = 0.0002 ! ! A8 A(1,6,7) 105.2443 -DE/DX = 0.0002 ! ! A9 A(5,7,6) 107.9207 -DE/DX = -0.0004 ! ! A10 A(5,7,8) 109.652 -DE/DX = 0.0001 ! ! A11 A(5,7,9) 109.652 -DE/DX = 0.0001 ! ! A12 A(6,7,8) 109.6552 -DE/DX = 0.0001 ! ! A13 A(6,7,9) 109.6552 -DE/DX = 0.0001 ! ! A14 A(8,7,9) 110.268 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,7) 0.0 -DE/DX = 0.0 ! ! D7 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D8 D(4,3,5,7) 180.0 -DE/DX = 0.0 ! ! D9 D(3,5,7,6) 0.0 -DE/DX = 0.0 ! ! D10 D(3,5,7,8) 119.3971 -DE/DX = -0.0001 ! ! D11 D(3,5,7,9) -119.3971 -DE/DX = 0.0001 ! ! D12 D(1,6,7,5) 0.0 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) -119.3951 -DE/DX = 0.0001 ! ! D14 D(1,6,7,9) 119.3951 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982999 0.664549 0.000000 2 1 0 1.776773 1.394349 0.000000 3 6 0 0.983181 -0.664045 0.000000 4 1 0 1.777201 -1.393579 0.000000 5 8 0 -0.313865 -1.156884 0.000000 6 8 0 -0.314233 1.156977 0.000000 7 6 0 -1.155832 -0.000070 0.000000 8 1 0 -1.784159 -0.000201 -0.901826 9 1 0 -1.784159 -0.000201 0.901826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078278 0.000000 3 C 1.328594 2.206076 0.000000 4 H 2.206048 2.787928 1.078280 0.000000 5 O 2.235951 3.298417 1.387522 2.104419 0.000000 6 O 1.387551 2.104437 2.235934 3.298398 2.313860 7 C 2.239714 3.247241 2.239696 3.247237 1.430778 8 H 2.985356 3.929160 2.985322 3.929132 2.076769 9 H 2.985356 3.929160 2.985322 3.929132 2.076769 6 7 8 9 6 O 0.000000 7 C 1.430750 0.000000 8 H 2.076784 1.099129 0.000000 9 H 2.076784 1.099129 1.803652 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(C3H2O2),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664307 -0.987755 0.000000 2 1 0 -1.393991 -1.781636 0.000000 3 6 0 0.664287 -0.987743 0.000000 4 1 0 1.393937 -1.781656 0.000000 5 8 0 1.156936 0.309375 0.000000 6 8 0 -1.156924 0.309405 0.000000 7 6 0 0.000000 1.151173 0.000000 8 1 0 0.000039 1.779500 0.901826 9 1 0 0.000039 1.779500 -0.901826 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8974555 8.5708388 4.4927881 ********************************************************************** 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 -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10762 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35382 -0.34746 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11205 0.11862 0.12950 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73051 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03209 1.05835 1.06480 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34428 1.38943 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57589 1.69489 1.70471 1.89267 Alpha virt. eigenvalues -- 1.90808 1.93532 1.97313 1.98174 2.04104 Alpha virt. eigenvalues -- 2.18564 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54792 2.55006 2.67394 2.73094 Alpha virt. eigenvalues -- 2.73605 2.85793 2.90602 3.10439 3.92835 Alpha virt. eigenvalues -- 4.01695 4.14809 4.29424 4.34226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815486 0.372818 0.635540 -0.041710 -0.044222 0.249928 2 H 0.372818 0.529372 -0.041708 0.000813 0.002725 -0.034932 3 C 0.635540 -0.041708 4.815464 0.372818 0.249938 -0.044222 4 H -0.041710 0.000813 0.372818 0.529379 -0.034934 0.002725 5 O -0.044222 0.002725 0.249938 -0.034934 8.165652 -0.040071 6 O 0.249928 -0.034932 -0.044222 0.002725 -0.040071 8.165643 7 C -0.059904 0.006326 -0.059903 0.006326 0.263294 0.263313 8 H 0.005254 -0.000162 0.005254 -0.000162 -0.042491 -0.042491 9 H 0.005254 -0.000162 0.005254 -0.000162 -0.042491 -0.042491 7 8 9 1 C -0.059904 0.005254 0.005254 2 H 0.006326 -0.000162 -0.000162 3 C -0.059903 0.005254 0.005254 4 H 0.006326 -0.000162 -0.000162 5 O 0.263294 -0.042491 -0.042491 6 O 0.263313 -0.042491 -0.042491 7 C 4.648225 0.362024 0.362024 8 H 0.362024 0.638915 -0.072933 9 H 0.362024 -0.072933 0.638915 Mulliken charges: 1 1 C 0.061557 2 H 0.164911 3 C 0.061565 4 H 0.164907 5 O -0.477400 6 O -0.477402 7 C 0.208275 8 H 0.146793 9 H 0.146793 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226468 3 C 0.226472 5 O -0.477400 6 O -0.477402 7 C 0.501861 Electronic spatial extent (au): = 298.1000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.5849 Z= 0.0000 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.9153 YY= -23.1248 ZZ= -29.4398 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0887 YY= 4.7018 ZZ= -1.6132 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 1.5828 ZZZ= 0.0000 XYY= 0.0001 XXY= -6.3307 XXZ= 0.0000 XZZ= 0.0001 YZZ= 3.4845 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9841 YYYY= -167.5179 ZZZZ= -33.6550 XXXY= 0.0004 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.2362 XXZZ= -32.2127 YYZZ= -36.6948 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 1.773465834305D+02 E-N=-9.797048474983D+02 KE= 2.647843248784D+02 Symmetry A' KE= 2.511091653219D+02 Symmetry A" KE= 1.367515955653D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|6-31G(d)|C3H4O2|MAS314|10-D ec-2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,0.9829994945,0.6645493632,0.|H,1. 7767733519,1.3943487712,0.|C,0.9831809925,-0.6640445901,0.|H,1.7772010 051,-1.3935788967,0.|O,-0.3138646512,-1.1568836779,0.|O,-0.3142331535, 1.1569765487,0.|C,-1.1558317762,-0.000070186,0.|H,-1.7841591315,-0.000 2006661,-0.9018259702|H,-1.7841591315,-0.0002006661,0.9018259702||Vers ion=EM64W-G09RevD.01|State=1-A'|HF=-267.1102186|RMSD=7.788e-009|RMSF=1 .504e-004|Dipole=0.2301026,0.0000317,0.|Quadrupole=3.4956919,-2.296336 1,-1.1993558,0.0009898,0.,0.|PG=CS [SG(C3H2O2),X(H2)]||@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 10 17:36:05 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_Oxo_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9829994945,0.6645493632,0. H,0,1.7767733519,1.3943487712,0. C,0,0.9831809925,-0.6640445901,0. H,0,1.7772010051,-1.3935788967,0. O,0,-0.3138646512,-1.1568836779,0. O,0,-0.3142331535,1.1569765487,0. C,0,-1.1558317762,-0.000070186,0. H,0,-1.7841591315,-0.0002006661,-0.9018259702 H,0,-1.7841591315,-0.0002006661,0.9018259702 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0783 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3286 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3876 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0783 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3875 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.4308 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.4307 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0991 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0991 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 132.5878 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 116.6178 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 110.7945 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 132.5842 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 110.7975 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 116.6183 calculate D2E/DX2 analytically ! ! A7 A(3,5,7) 105.2431 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 105.2443 calculate D2E/DX2 analytically ! ! A9 A(5,7,6) 107.9207 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 109.652 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 109.652 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 109.6552 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 109.6552 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 110.268 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D7 D(1,3,5,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(4,3,5,7) 180.0 calculate D2E/DX2 analytically ! ! D9 D(3,5,7,6) 0.0 calculate D2E/DX2 analytically ! ! D10 D(3,5,7,8) 119.3971 calculate D2E/DX2 analytically ! ! D11 D(3,5,7,9) -119.3971 calculate D2E/DX2 analytically ! ! D12 D(1,6,7,5) 0.0 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) -119.3951 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,9) 119.3951 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 0.982999 0.664549 0.000000 2 1 0 1.776773 1.394349 0.000000 3 6 0 0.983181 -0.664045 0.000000 4 1 0 1.777201 -1.393579 0.000000 5 8 0 -0.313865 -1.156884 0.000000 6 8 0 -0.314233 1.156977 0.000000 7 6 0 -1.155832 -0.000070 0.000000 8 1 0 -1.784159 -0.000201 -0.901826 9 1 0 -1.784159 -0.000201 0.901826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078278 0.000000 3 C 1.328594 2.206076 0.000000 4 H 2.206048 2.787928 1.078280 0.000000 5 O 2.235951 3.298417 1.387522 2.104419 0.000000 6 O 1.387551 2.104437 2.235934 3.298398 2.313860 7 C 2.239714 3.247241 2.239696 3.247237 1.430778 8 H 2.985356 3.929160 2.985322 3.929132 2.076769 9 H 2.985356 3.929160 2.985322 3.929132 2.076769 6 7 8 9 6 O 0.000000 7 C 1.430750 0.000000 8 H 2.076784 1.099129 0.000000 9 H 2.076784 1.099129 1.803652 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(C3H2O2),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664307 -0.987755 0.000000 2 1 0 -1.393991 -1.781636 0.000000 3 6 0 0.664287 -0.987743 0.000000 4 1 0 1.393937 -1.781656 0.000000 5 8 0 1.156936 0.309375 0.000000 6 8 0 -1.156924 0.309405 0.000000 7 6 0 0.000000 1.151173 0.000000 8 1 0 0.000039 1.779500 0.901826 9 1 0 0.000039 1.779500 -0.901826 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8974555 8.5708388 4.4927881 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 61 symmetry adapted basis functions of A' symmetry. There are 22 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 177.3465834305 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 3.12D-03 NBF= 61 22 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 61 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_Oxo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') Keep R1 ints in memory in symmetry-blocked form, NReq=9327001. 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) = -267.110218607 A.U. after 1 cycles NFock= 1 Conv=0.69D-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 symmetry-blocked form, NReq=9290405. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 4.50D-15 3.70D-09 XBig12= 4.62D+01 5.48D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.50D-15 3.70D-09 XBig12= 1.15D+01 8.96D-01. 27 vectors produced by pass 2 Test12= 4.50D-15 3.70D-09 XBig12= 8.60D-02 8.83D-02. 27 vectors produced by pass 3 Test12= 4.50D-15 3.70D-09 XBig12= 2.52D-04 4.78D-03. 27 vectors produced by pass 4 Test12= 4.50D-15 3.70D-09 XBig12= 4.76D-07 1.64D-04. 23 vectors produced by pass 5 Test12= 4.50D-15 3.70D-09 XBig12= 3.70D-10 3.87D-06. 3 vectors produced by pass 6 Test12= 4.50D-15 3.70D-09 XBig12= 2.76D-13 1.07D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 161 with 27 vectors. Isotropic polarizability for W= 0.000000 33.29 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 -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10762 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35382 -0.34746 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11205 0.11862 0.12950 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73051 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03209 1.05835 1.06480 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34428 1.38943 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57589 1.69489 1.70471 1.89267 Alpha virt. eigenvalues -- 1.90808 1.93532 1.97313 1.98174 2.04104 Alpha virt. eigenvalues -- 2.18564 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54792 2.55006 2.67394 2.73094 Alpha virt. eigenvalues -- 2.73605 2.85793 2.90602 3.10439 3.92835 Alpha virt. eigenvalues -- 4.01695 4.14809 4.29424 4.34226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815487 0.372818 0.635540 -0.041710 -0.044222 0.249927 2 H 0.372818 0.529371 -0.041708 0.000813 0.002725 -0.034932 3 C 0.635540 -0.041708 4.815464 0.372818 0.249938 -0.044222 4 H -0.041710 0.000813 0.372818 0.529379 -0.034934 0.002725 5 O -0.044222 0.002725 0.249938 -0.034934 8.165652 -0.040071 6 O 0.249927 -0.034932 -0.044222 0.002725 -0.040071 8.165644 7 C -0.059904 0.006326 -0.059903 0.006326 0.263294 0.263313 8 H 0.005254 -0.000162 0.005254 -0.000162 -0.042491 -0.042491 9 H 0.005254 -0.000162 0.005254 -0.000162 -0.042491 -0.042491 7 8 9 1 C -0.059904 0.005254 0.005254 2 H 0.006326 -0.000162 -0.000162 3 C -0.059903 0.005254 0.005254 4 H 0.006326 -0.000162 -0.000162 5 O 0.263294 -0.042491 -0.042491 6 O 0.263313 -0.042491 -0.042491 7 C 4.648224 0.362024 0.362024 8 H 0.362024 0.638915 -0.072933 9 H 0.362024 -0.072933 0.638915 Mulliken charges: 1 1 C 0.061556 2 H 0.164911 3 C 0.061566 4 H 0.164907 5 O -0.477400 6 O -0.477402 7 C 0.208275 8 H 0.146793 9 H 0.146793 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226467 3 C 0.226473 5 O -0.477400 6 O -0.477402 7 C 0.501862 APT charges: 1 1 C 0.240951 2 H 0.082685 3 C 0.241003 4 H 0.082673 5 O -0.631732 6 O -0.631735 7 C 0.778157 8 H -0.081000 9 H -0.081000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323636 3 C 0.323676 5 O -0.631732 6 O -0.631735 7 C 0.616156 Electronic spatial extent (au): = 298.1000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.5849 Z= 0.0000 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.9153 YY= -23.1248 ZZ= -29.4398 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0887 YY= 4.7018 ZZ= -1.6132 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 1.5828 ZZZ= 0.0000 XYY= 0.0001 XXY= -6.3307 XXZ= 0.0000 XZZ= 0.0001 YZZ= 3.4845 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9841 YYYY= -167.5179 ZZZZ= -33.6550 XXXY= 0.0004 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.2362 XXZZ= -32.2127 YYZZ= -36.6948 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 1.773465834305D+02 E-N=-9.797048486471D+02 KE= 2.647843253876D+02 Symmetry A' KE= 2.511091657337D+02 Symmetry A" KE= 1.367515965384D+01 Exact polarizability: 37.587 0.000 40.348 0.000 0.000 21.920 Approx polarizability: 68.670 0.001 51.772 0.000 0.000 30.046 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -110.4750 -15.3295 -1.7401 -0.0013 -0.0008 0.0003 Low frequencies --- 10.1921 514.6052 712.6333 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.9425890 5.2548430 24.0036445 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 -- -110.4612 514.6052 712.6333 Red. masses -- 2.7311 4.6906 1.1929 Frc consts -- 0.0196 0.7319 0.3569 IR Inten -- 9.3516 0.0000 55.1210 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.34 0.00 0.00 -0.09 2 1 0.00 0.00 0.20 0.00 0.00 0.58 0.00 0.00 0.70 3 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 -0.09 4 1 0.00 0.00 0.20 0.00 0.00 -0.58 0.00 0.00 0.70 5 8 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 0.02 6 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.02 7 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.02 8 1 0.00 -0.40 0.48 -0.08 0.00 0.00 0.00 0.02 0.01 9 1 0.00 0.40 0.48 0.08 0.00 0.00 0.00 -0.02 0.01 4 5 6 A' A" A' Frequencies -- 726.1124 777.3359 888.3112 Red. masses -- 8.1050 1.2511 9.0508 Frc consts -- 2.5177 0.4454 4.2079 IR Inten -- 3.7426 0.0000 9.2134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.17 0.00 0.00 0.00 -0.10 0.34 0.22 0.00 2 1 0.35 -0.18 0.00 0.00 0.00 0.70 0.30 0.28 0.00 3 6 0.02 0.17 0.00 0.00 0.00 0.10 0.34 -0.22 0.00 4 1 -0.35 -0.18 0.00 0.00 0.00 -0.70 0.30 -0.28 0.00 5 8 0.45 -0.01 0.00 0.00 0.00 0.01 -0.16 -0.29 0.00 6 8 -0.45 -0.01 0.00 0.00 0.00 -0.01 -0.16 0.29 0.00 7 6 0.00 -0.21 0.00 0.00 0.00 0.00 -0.32 0.00 0.00 8 1 0.00 -0.31 0.02 -0.01 0.00 0.00 0.05 0.00 0.00 9 1 0.00 -0.31 -0.02 0.01 0.00 0.00 0.05 0.00 0.00 7 8 9 A' A' A' Frequencies -- 943.4917 1014.4980 1018.8680 Red. masses -- 3.3717 5.5099 5.6542 Frc consts -- 1.7684 3.3411 3.4582 IR Inten -- 105.1373 11.5171 8.7434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.00 0.04 0.35 0.00 0.01 0.23 0.00 2 1 -0.35 0.35 0.00 -0.12 0.49 0.00 -0.03 0.29 0.00 3 6 -0.04 -0.06 0.00 0.04 -0.34 0.00 -0.01 0.24 0.00 4 1 -0.35 -0.35 0.00 -0.12 -0.49 0.00 0.03 0.30 0.00 5 8 0.20 0.01 0.00 -0.08 0.20 0.00 -0.16 0.01 0.00 6 8 0.20 -0.01 0.00 -0.08 -0.20 0.00 0.16 0.02 0.00 7 6 -0.31 0.00 0.00 0.19 0.00 0.00 0.00 -0.49 0.00 8 1 -0.40 0.00 0.00 -0.24 0.00 0.00 0.00 -0.46 -0.01 9 1 -0.40 0.00 0.00 -0.24 0.00 0.00 0.00 -0.46 0.01 10 11 12 A' A" A" Frequencies -- 1130.7586 1153.3939 1204.0616 Red. masses -- 1.7069 1.4907 1.0374 Frc consts -- 1.2859 1.1684 0.8861 IR Inten -- 34.9469 10.8208 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.58 -0.36 0.00 0.00 0.00 0.02 0.00 0.00 0.01 3 6 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 -0.58 -0.36 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 5 8 -0.05 -0.09 0.00 0.00 0.00 0.06 0.00 0.00 -0.03 6 8 0.05 -0.09 0.00 0.00 0.00 0.06 0.00 0.00 0.03 7 6 0.00 0.08 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 8 1 0.00 0.07 0.01 0.00 -0.65 0.25 -0.71 0.00 0.00 9 1 0.00 0.07 -0.01 0.00 0.65 0.25 0.71 0.00 0.00 13 14 15 A' A' A' Frequencies -- 1212.9388 1312.9115 1471.5029 Red. masses -- 2.4568 1.2789 1.3740 Frc consts -- 2.1296 1.2989 1.7530 IR Inten -- 184.6900 2.1004 9.0086 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.00 -0.06 0.08 0.00 0.04 -0.06 0.00 2 1 0.42 -0.51 0.00 0.47 -0.41 0.00 -0.17 0.12 0.00 3 6 -0.01 -0.12 0.00 -0.06 -0.08 0.00 0.04 0.06 0.00 4 1 -0.42 -0.51 0.00 0.47 0.41 0.00 -0.17 -0.12 0.00 5 8 -0.02 0.18 0.00 0.03 -0.02 0.00 -0.02 -0.05 0.00 6 8 0.02 0.18 0.00 0.03 0.02 0.00 -0.02 0.05 0.00 7 6 0.00 -0.13 0.00 0.00 0.00 0.00 0.12 0.00 0.00 8 1 0.00 -0.08 -0.02 -0.31 0.00 0.00 -0.67 0.00 0.00 9 1 0.00 -0.08 0.02 -0.31 0.00 0.00 -0.67 0.00 0.00 16 17 18 A' A' A' Frequencies -- 1580.4744 1711.0348 3015.4739 Red. masses -- 1.1006 5.9099 1.0529 Frc consts -- 1.6198 10.1940 5.6410 IR Inten -- 9.6750 33.6401 103.5355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.46 -0.07 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 -0.04 0.52 0.00 0.00 0.01 0.00 3 6 0.00 -0.01 0.00 -0.46 -0.07 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.04 0.52 0.00 0.00 0.01 0.00 5 8 -0.01 0.01 0.00 0.04 0.03 0.00 0.00 0.00 0.00 6 8 0.01 0.01 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 7 6 0.00 0.09 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 8 1 0.00 -0.57 0.42 0.00 -0.03 -0.01 0.00 0.38 0.60 9 1 0.00 -0.57 -0.42 0.00 -0.03 0.01 0.00 0.38 -0.60 19 20 21 A" A' A' Frequencies -- 3051.9721 3302.2882 3327.8032 Red. masses -- 1.1202 1.0884 1.1132 Frc consts -- 6.1476 6.9931 7.2631 IR Inten -- 82.5783 1.6363 1.4176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 2 1 0.00 0.00 0.00 0.48 0.52 0.00 0.48 0.51 0.00 3 6 0.00 0.00 0.00 -0.04 0.04 0.00 0.05 -0.05 0.00 4 1 0.00 0.00 0.00 0.48 -0.52 0.00 -0.48 0.51 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.40 -0.58 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.00 0.40 -0.58 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 202.83790 210.56763 401.69738 X 1.00000 -0.00002 0.00000 Y 0.00002 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42701 0.41133 0.21562 Rotational constants (GHZ): 8.89746 8.57084 4.49279 1 imaginary frequencies ignored. Zero-point vibrational energy 179861.3 (Joules/Mol) 42.98789 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.40 1025.32 1044.71 1118.41 1278.08 (Kelvin) 1357.47 1459.63 1465.92 1626.91 1659.47 1732.37 1745.15 1888.98 2117.16 2273.95 2461.79 4338.59 4391.10 4751.25 4787.96 Zero-point correction= 0.068506 (Hartree/Particle) Thermal correction to Energy= 0.072115 Thermal correction to Enthalpy= 0.073059 Thermal correction to Gibbs Free Energy= 0.042086 Sum of electronic and zero-point Energies= -267.041713 Sum of electronic and thermal Energies= -267.038104 Sum of electronic and thermal Enthalpies= -267.037160 Sum of electronic and thermal Free Energies= -267.068132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.253 12.339 65.187 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.354 Vibrational 43.475 6.377 2.093 Vibration 1 0.870 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.438130D-19 -19.358397 -44.574357 Total V=0 0.141876D+13 12.151910 27.980808 Vib (Bot) 0.388948D-31 -31.410109 -72.324448 Vib (Bot) 1 0.315214D+00 -0.501394 -1.154503 Vib (V=0) 0.125950D+01 0.100199 0.230717 Vib (V=0) 1 0.109107D+01 0.037851 0.087156 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468885D+05 4.671066 10.755528 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087307 0.000031227 0.000000000 2 1 0.000018002 -0.000051721 0.000000000 3 6 0.000110849 -0.000032316 0.000000000 4 1 0.000016664 0.000050130 0.000000000 5 8 0.000172393 0.000162889 0.000000000 6 8 0.000180479 -0.000155328 0.000000000 7 6 -0.000680602 -0.000010814 0.000000000 8 1 0.000047453 0.000002967 -0.000033311 9 1 0.000047453 0.000002967 0.000033311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680602 RMS 0.000150400 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000359966 RMS 0.000100661 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 --- -0.00138 0.01119 0.02165 0.03452 0.08517 Eigenvalues --- 0.09265 0.10397 0.10546 0.11525 0.12168 Eigenvalues --- 0.20550 0.26113 0.26609 0.29717 0.31851 Eigenvalues --- 0.34473 0.38260 0.38529 0.39284 0.42938 Eigenvalues --- 0.59315 Eigenvalue 1 is -1.38D-03 should be greater than 0.000000 Eigenvector: D12 D9 D13 D14 D10 1 0.36933 -0.36932 0.36917 0.36917 -0.36915 D11 D6 D7 D5 D8 1 -0.36915 -0.23245 0.23242 -0.18190 0.18188 Angle between quadratic step and forces= 32.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035097 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.00D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R2 2.51068 -0.00013 0.00000 -0.00014 -0.00014 2.51054 R3 2.62209 0.00007 0.00000 -0.00006 -0.00006 2.62203 R4 2.03765 -0.00002 0.00000 -0.00007 -0.00007 2.03759 R5 2.62204 0.00007 0.00000 -0.00001 -0.00001 2.62203 R6 2.70378 0.00013 0.00000 0.00043 0.00043 2.70421 R7 2.70373 0.00013 0.00000 0.00049 0.00049 2.70421 R8 2.07705 0.00000 0.00000 -0.00008 -0.00008 2.07697 R9 2.07705 0.00000 0.00000 -0.00008 -0.00008 2.07697 A1 2.31409 -0.00002 0.00000 -0.00023 -0.00023 2.31386 A2 2.03536 0.00008 0.00000 0.00039 0.00039 2.03575 A3 1.93373 -0.00005 0.00000 -0.00016 -0.00016 1.93357 A4 2.31403 -0.00002 0.00000 -0.00017 -0.00017 2.31386 A5 1.93378 -0.00006 0.00000 -0.00021 -0.00021 1.93357 A6 2.03537 0.00008 0.00000 0.00038 0.00038 2.03575 A7 1.83684 0.00024 0.00000 0.00077 0.00077 1.83761 A8 1.83686 0.00024 0.00000 0.00075 0.00075 1.83761 A9 1.88357 -0.00036 0.00000 -0.00114 -0.00114 1.88243 A10 1.91379 0.00008 0.00000 0.00005 0.00005 1.91384 A11 1.91379 0.00008 0.00000 0.00005 0.00005 1.91384 A12 1.91384 0.00007 0.00000 0.00000 0.00000 1.91384 A13 1.91384 0.00007 0.00000 0.00000 0.00000 1.91384 A14 1.92454 0.00005 0.00000 0.00099 0.00099 1.92553 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.08387 -0.00008 0.00000 -0.00065 -0.00065 2.08322 D11 -2.08387 0.00008 0.00000 0.00065 0.00065 -2.08322 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.08384 0.00008 0.00000 0.00061 0.00061 -2.08322 D14 2.08384 -0.00008 0.00000 -0.00061 -0.00061 2.08322 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.001327 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-6.306227D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0783 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3286 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3876 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0783 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3875 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.4308 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.4307 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0991 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.5878 -DE/DX = 0.0 ! ! A2 A(2,1,6) 116.6178 -DE/DX = 0.0001 ! ! A3 A(3,1,6) 110.7945 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 132.5842 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.7975 -DE/DX = -0.0001 ! ! A6 A(4,3,5) 116.6183 -DE/DX = 0.0001 ! ! A7 A(3,5,7) 105.2431 -DE/DX = 0.0002 ! ! A8 A(1,6,7) 105.2443 -DE/DX = 0.0002 ! ! A9 A(5,7,6) 107.9207 -DE/DX = -0.0004 ! ! A10 A(5,7,8) 109.652 -DE/DX = 0.0001 ! ! A11 A(5,7,9) 109.652 -DE/DX = 0.0001 ! ! A12 A(6,7,8) 109.6552 -DE/DX = 0.0001 ! ! A13 A(6,7,9) 109.6552 -DE/DX = 0.0001 ! ! A14 A(8,7,9) 110.268 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,7) 0.0 -DE/DX = 0.0 ! ! D7 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D8 D(4,3,5,7) 180.0 -DE/DX = 0.0 ! ! D9 D(3,5,7,6) 0.0 -DE/DX = 0.0 ! ! D10 D(3,5,7,8) 119.3971 -DE/DX = -0.0001 ! ! D11 D(3,5,7,9) -119.3971 -DE/DX = 0.0001 ! ! D12 D(1,6,7,5) 0.0 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) -119.3951 -DE/DX = 0.0001 ! ! D14 D(1,6,7,9) 119.3951 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RB3LYP|6-31G(d)|C3H4O2|MAS314|10-D ec-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,0.9829994945,0.6645493632,0.|H,1 .7767733519,1.3943487712,0.|C,0.9831809925,-0.6640445901,0.|H,1.777201 0051,-1.3935788967,0.|O,-0.3138646512,-1.1568836779,0.|O,-0.3142331535 ,1.1569765487,0.|C,-1.1558317762,-0.000070186,0.|H,-1.7841591315,-0.00 02006661,-0.9018259702|H,-1.7841591315,-0.0002006661,0.9018259702||Ver sion=EM64W-G09RevD.01|State=1-A'|HF=-267.1102186|RMSD=6.895e-009|RMSF= 1.504e-004|ZeroPoint=0.0685056|Thermal=0.0721148|Dipole=0.2301022,0.00 00289,0.|DipoleDeriv=0.5834239,-0.3735363,0.,-0.331751,0.2683038,0.,0. ,0.,-0.1288752,0.0130628,-0.0304264,0.,-0.0406069,0.0667671,0.,0.,0.,0 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 10 17:36:44 2016.