Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5220. 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 14-Dec-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\DIO 631G.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 -1.18361 0.00039 0.00002 C 1.00522 -0.67318 0.00001 C 1.00562 0.67247 0.00001 H -1.76047 0.00075 0.93334 H 1.73795 -1.4503 -0.00001 H 1.73948 1.44862 0.00004 H -1.76056 0.00074 -0.93324 O -0.30698 1.16674 -0.00003 O -0.30799 -1.16647 -0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0972 estimate D2E/DX2 ! ! R2 R(1,7) 1.0972 estimate D2E/DX2 ! ! R3 R(1,8) 1.4591 estimate D2E/DX2 ! ! R4 R(1,9) 1.4589 estimate D2E/DX2 ! ! R5 R(2,3) 1.3456 estimate D2E/DX2 ! ! R6 R(2,5) 1.0681 estimate D2E/DX2 ! ! R7 R(2,9) 1.4028 estimate D2E/DX2 ! ! R8 R(3,6) 1.0682 estimate D2E/DX2 ! ! R9 R(3,8) 1.4026 estimate D2E/DX2 ! ! A1 A(4,1,7) 116.5564 estimate D2E/DX2 ! ! A2 A(4,1,8) 108.3993 estimate D2E/DX2 ! ! A3 A(4,1,9) 108.4121 estimate D2E/DX2 ! ! A4 A(7,1,8) 108.3998 estimate D2E/DX2 ! ! A5 A(7,1,9) 108.4123 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.1868 estimate D2E/DX2 ! ! A7 A(3,2,5) 136.6672 estimate D2E/DX2 ! ! A8 A(3,2,9) 110.605 estimate D2E/DX2 ! ! A9 A(5,2,9) 112.7278 estimate D2E/DX2 ! ! A10 A(2,3,6) 136.6211 estimate D2E/DX2 ! ! A11 A(2,3,8) 110.6177 estimate D2E/DX2 ! ! A12 A(6,3,8) 112.7612 estimate D2E/DX2 ! ! A13 A(1,8,3) 106.2938 estimate D2E/DX2 ! ! A14 A(1,9,2) 106.2967 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 116.3021 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -116.3103 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -0.0038 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -116.2937 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 116.3017 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 0.0036 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.0045 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 179.9969 estimate D2E/DX2 ! ! D9 D(9,2,3,6) 179.9983 estimate D2E/DX2 ! ! D10 D(9,2,3,8) -0.0002 estimate D2E/DX2 ! ! D11 D(3,2,9,1) -0.0022 estimate D2E/DX2 ! ! D12 D(5,2,9,1) 179.9999 estimate D2E/DX2 ! ! D13 D(2,3,8,1) 0.0026 estimate D2E/DX2 ! ! D14 D(6,3,8,1) -179.9964 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 -1.183611 0.000385 0.000019 2 6 0 1.005223 -0.673179 0.000008 3 6 0 1.005619 0.672465 0.000006 4 1 0 -1.760465 0.000753 0.933339 5 1 0 1.737950 -1.450297 -0.000013 6 1 0 1.739479 1.448615 0.000040 7 1 0 -1.760558 0.000743 -0.933235 8 8 0 -0.306981 1.166743 -0.000025 9 8 0 -0.307993 -1.166474 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290127 0.000000 3 C 2.290070 1.345644 0.000000 4 H 1.097200 2.995717 2.995585 0.000000 5 H 3.261901 1.068083 2.245535 3.900718 0.000000 6 H 3.262181 2.245249 1.068157 3.900892 2.898912 7 H 1.097192 2.995773 2.995644 1.866574 3.900766 8 O 1.459065 2.259910 1.402580 2.084063 3.321241 9 O 1.458858 1.402810 2.259928 2.084045 2.065536 6 7 8 9 6 H 0.000000 7 H 3.900974 0.000000 8 O 2.065781 2.084064 0.000000 9 O 3.321270 2.084044 2.333217 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 1.183611 -0.000385 0.000019 2 6 0 -1.005223 0.673178 0.000008 3 6 0 -1.005619 -0.672466 0.000006 4 1 0 1.760465 -0.000752 0.933339 5 1 0 -1.737951 1.450296 -0.000013 6 1 0 -1.739478 -1.448616 0.000040 7 1 0 1.760558 -0.000742 -0.933235 8 8 0 0.306982 -1.166743 -0.000025 9 8 0 0.307992 1.166474 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6844956 8.3682639 4.3917656 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 175.3545491786 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=7023140. 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) = -267.106610354 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 -- -19.17358 -19.17356 -10.29572 -10.23683 -10.23602 Alpha occ. eigenvalues -- -1.09068 -1.00137 -0.76507 -0.64614 -0.61210 Alpha occ. eigenvalues -- -0.53386 -0.50165 -0.44690 -0.43647 -0.38887 Alpha occ. eigenvalues -- -0.35573 -0.34927 -0.34075 -0.19190 Alpha virt. eigenvalues -- 0.03774 0.10278 0.11415 0.12141 0.14656 Alpha virt. eigenvalues -- 0.15801 0.16658 0.17927 0.32460 0.38310 Alpha virt. eigenvalues -- 0.48028 0.51542 0.52302 0.53604 0.58369 Alpha virt. eigenvalues -- 0.59650 0.62280 0.68288 0.73429 0.81367 Alpha virt. eigenvalues -- 0.82030 0.83622 0.87438 0.89754 0.96953 Alpha virt. eigenvalues -- 0.99007 1.02676 1.05125 1.06937 1.14508 Alpha virt. eigenvalues -- 1.20204 1.36133 1.39306 1.41141 1.45096 Alpha virt. eigenvalues -- 1.53352 1.57867 1.67379 1.71418 1.86938 Alpha virt. eigenvalues -- 1.90667 1.90902 1.93891 1.99439 2.03634 Alpha virt. eigenvalues -- 2.17787 2.17870 2.18675 2.21514 2.34544 Alpha virt. eigenvalues -- 2.38395 2.52200 2.52880 2.67725 2.70601 Alpha virt. eigenvalues -- 2.73196 2.82437 2.87627 3.08708 3.91602 Alpha virt. eigenvalues -- 3.97648 4.13507 4.29662 4.34981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.663771 -0.055759 -0.055754 0.360207 0.006294 0.006292 2 C -0.055759 4.821859 0.621756 0.005026 0.373834 -0.039784 3 C -0.055754 0.621756 4.821761 0.005026 -0.039770 0.373828 4 H 0.360207 0.005026 0.005026 0.617565 -0.000177 -0.000176 5 H 0.006294 0.373834 -0.039770 -0.000177 0.528757 0.000584 6 H 0.006292 -0.039784 0.373828 -0.000176 0.000584 0.528766 7 H 0.360211 0.005026 0.005024 -0.061001 -0.000177 -0.000176 8 O 0.253307 -0.041505 0.246154 -0.041511 0.002625 -0.037286 9 O 0.253401 0.246120 -0.041504 -0.041520 -0.037298 0.002624 7 8 9 1 C 0.360211 0.253307 0.253401 2 C 0.005026 -0.041505 0.246120 3 C 0.005024 0.246154 -0.041504 4 H -0.061001 -0.041511 -0.041520 5 H -0.000177 0.002625 -0.037298 6 H -0.000176 -0.037286 0.002624 7 H 0.617546 -0.041506 -0.041515 8 O -0.041506 8.188040 -0.038959 9 O -0.041515 -0.038959 8.188017 Mulliken charges: 1 1 C 0.208031 2 C 0.063426 3 C 0.063480 4 H 0.156561 5 H 0.165328 6 H 0.165329 7 H 0.156568 8 O -0.489357 9 O -0.489366 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.521160 2 C 0.228753 3 C 0.228809 8 O -0.489357 9 O -0.489366 Electronic spatial extent (au): = 302.7863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4438 Y= 0.0001 Z= 0.0001 Tot= 0.4438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0940 YY= -30.8933 ZZ= -29.3153 XY= -0.0032 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6735 YY= -3.1257 ZZ= -1.5478 XY= -0.0032 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4949 YYY= 0.0103 ZZZ= -0.0001 XYY= -6.8202 XXY= -0.0072 XXZ= -0.0002 XZZ= 3.9362 YZZ= -0.0021 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.3667 YYYY= -158.7250 ZZZZ= -33.6547 XXXY= 0.0117 XXXZ= -0.0009 YYYX= -0.0124 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.7161 XXZZ= -36.4863 YYZZ= -32.9659 XXYZ= -0.0003 YYXZ= 0.0000 ZZXY= 0.0006 N-N= 1.753545491786D+02 E-N=-9.757136750623D+02 KE= 2.646231111340D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035287402 0.000028358 0.000002946 2 6 -0.019804032 0.018056901 -0.000000878 3 6 -0.019624911 -0.018081208 0.000000477 4 1 -0.005616142 -0.000003162 -0.005534984 5 1 0.010093144 -0.000649467 0.000001060 6 1 0.010013951 0.000641219 -0.000000743 7 1 -0.005616545 -0.000002674 0.005532557 8 8 -0.002405675 -0.012539326 0.000000419 9 8 -0.002327193 0.012549358 -0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.035287402 RMS 0.011103486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020526311 RMS 0.006537101 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 --- 0.01060 0.02021 0.02410 0.02641 0.07760 Eigenvalues --- 0.10080 0.11294 0.11668 0.16000 0.16000 Eigenvalues --- 0.22531 0.23578 0.33994 0.33995 0.35138 Eigenvalues --- 0.36218 0.37464 0.37473 0.42902 0.44678 Eigenvalues --- 0.53499 RFO step: Lambda=-5.45035091D-03 EMin= 1.05974714D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02507723 RMS(Int)= 0.00068264 Iteration 2 RMS(Cart)= 0.00064254 RMS(Int)= 0.00023851 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07341 -0.00176 0.00000 -0.00508 -0.00508 2.06832 R2 2.07339 -0.00175 0.00000 -0.00507 -0.00507 2.06832 R3 2.75723 -0.01479 0.00000 -0.03911 -0.03896 2.71827 R4 2.75684 -0.01475 0.00000 -0.03899 -0.03884 2.71800 R5 2.54290 -0.02053 0.00000 -0.03649 -0.03667 2.50622 R6 2.01838 0.00740 0.00000 0.01946 0.01946 2.03784 R7 2.65093 -0.01016 0.00000 -0.02232 -0.02238 2.62855 R8 2.01852 0.00735 0.00000 0.01933 0.01933 2.03785 R9 2.65049 -0.01010 0.00000 -0.02216 -0.02223 2.62827 A1 2.03429 -0.00761 0.00000 -0.07536 -0.07534 1.95895 A2 1.89192 0.00102 0.00000 0.01405 0.01347 1.90539 A3 1.89215 0.00101 0.00000 0.01396 0.01338 1.90553 A4 1.89193 0.00102 0.00000 0.01403 0.01346 1.90539 A5 1.89215 0.00101 0.00000 0.01395 0.01338 1.90553 A6 1.85331 0.00466 0.00000 0.02838 0.02815 1.88146 A7 2.38529 -0.00815 0.00000 -0.04578 -0.04572 2.33958 A8 1.93042 0.00237 0.00000 0.00741 0.00728 1.93770 A9 1.96747 0.00578 0.00000 0.03837 0.03844 2.00591 A10 2.38449 -0.00808 0.00000 -0.04539 -0.04532 2.33917 A11 1.93064 0.00236 0.00000 0.00738 0.00724 1.93789 A12 1.96805 0.00572 0.00000 0.03801 0.03808 2.00613 A13 1.85518 -0.00470 0.00000 -0.02159 -0.02134 1.83383 A14 1.85523 -0.00469 0.00000 -0.02158 -0.02134 1.83389 D1 2.02986 0.00407 0.00000 0.03767 0.03801 2.06787 D2 -2.03000 -0.00407 0.00000 -0.03767 -0.03801 -2.06801 D3 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D4 -2.02971 -0.00408 0.00000 -0.03773 -0.03807 -2.06778 D5 2.02985 0.00408 0.00000 0.03774 0.03808 2.06793 D6 0.00006 0.00000 0.00000 0.00001 0.00001 0.00008 D7 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D8 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D9 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D10 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D11 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D12 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D13 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 D14 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14154 Item Value Threshold Converged? Maximum Force 0.020526 0.000450 NO RMS Force 0.006537 0.000300 NO Maximum Displacement 0.069441 0.001800 NO RMS Displacement 0.025430 0.001200 NO Predicted change in Energy=-2.807833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159950 0.000430 0.000021 2 6 0 0.985575 -0.663528 0.000010 3 6 0 0.986038 0.662709 0.000004 4 1 0 -1.770047 0.000766 0.908720 5 1 0 1.760408 -1.413550 0.000000 6 1 0 1.761706 1.411877 0.000030 7 1 0 -1.770138 0.000773 -0.908614 8 8 0 -0.311943 1.162330 -0.000020 9 8 0 -0.312985 -1.162055 -0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245912 0.000000 3 C 2.245858 1.326237 0.000000 4 H 1.094510 2.976659 2.976565 0.000000 5 H 3.244663 1.078378 2.215966 3.910266 0.000000 6 H 3.244727 2.215780 1.078384 3.910272 2.825428 7 H 1.094507 2.976718 2.976617 1.817333 3.910326 8 O 1.438447 2.239935 1.390818 2.073912 3.306025 9 O 1.438305 1.390967 2.239916 2.073886 2.088591 6 7 8 9 6 H 0.000000 7 H 3.910341 0.000000 8 O 2.088610 2.073907 0.000000 9 O 3.305974 2.073883 2.324385 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 1.156068 -0.000106 0.000022 2 6 0 -0.989647 0.663238 0.000011 3 6 0 -0.989730 -0.662999 0.000005 4 1 0 1.766166 -0.000268 0.908721 5 1 0 -1.764695 1.413039 0.000001 6 1 0 -1.765184 -1.412389 0.000031 7 1 0 1.766256 -0.000274 -0.908613 8 8 0 0.308393 -1.162249 -0.000019 9 8 0 0.308771 1.162136 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8939827 8.5010729 4.4746424 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 177.0011724441 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= 2.17D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\DIO 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000132 Ang= 0.02 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=7023140. 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) = -267.109879333 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 0.008821946 0.000031194 -0.000000844 2 6 -0.002469880 -0.006067213 -0.000001678 3 6 -0.002354308 0.006036163 0.000001727 4 1 -0.003269290 -0.000001312 0.000232137 5 1 0.002026895 0.002196552 0.000000710 6 1 0.002007703 -0.002179076 -0.000000573 7 1 -0.003269711 -0.000001597 -0.000231588 8 8 -0.000780582 -0.005565151 -0.000000084 9 8 -0.000712773 0.005550439 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.008821946 RMS 0.003131749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003634043 RMS 0.001559989 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= -3.27D-03 DEPred=-2.81D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9510D-01 Trust test= 1.16D+00 RLast= 1.65D-01 DXMaxT set to 4.95D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01055 0.02036 0.02376 0.02619 0.07373 Eigenvalues --- 0.08602 0.11606 0.11961 0.14051 0.16000 Eigenvalues --- 0.22521 0.24597 0.33123 0.33994 0.34715 Eigenvalues --- 0.36238 0.37469 0.38057 0.42883 0.44671 Eigenvalues --- 0.56877 RFO step: Lambda=-3.96388467D-04 EMin= 1.05458561D-02 Quartic linear search produced a step of 0.22301. Iteration 1 RMS(Cart)= 0.01308298 RMS(Int)= 0.00016134 Iteration 2 RMS(Cart)= 0.00014441 RMS(Int)= 0.00006753 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06832 0.00202 -0.00113 0.00805 0.00692 2.07524 R2 2.06832 0.00202 -0.00113 0.00805 0.00692 2.07524 R3 2.71827 -0.00299 -0.00869 -0.00454 -0.01319 2.70508 R4 2.71800 -0.00296 -0.00866 -0.00444 -0.01307 2.70494 R5 2.50622 0.00116 -0.00818 0.00900 0.00077 2.50699 R6 2.03784 -0.00007 0.00434 -0.00333 0.00101 2.03885 R7 2.62855 -0.00136 -0.00499 0.00017 -0.00484 2.62371 R8 2.03785 -0.00007 0.00431 -0.00331 0.00100 2.03885 R9 2.62827 -0.00132 -0.00496 0.00028 -0.00469 2.62357 A1 1.95895 -0.00257 -0.01680 -0.01652 -0.03329 1.92566 A2 1.90539 0.00079 0.00300 0.00601 0.00885 1.91425 A3 1.90553 0.00079 0.00298 0.00597 0.00880 1.91433 A4 1.90539 0.00079 0.00300 0.00602 0.00886 1.91425 A5 1.90553 0.00079 0.00298 0.00597 0.00880 1.91433 A6 1.88146 -0.00052 0.00628 -0.00719 -0.00099 1.88048 A7 2.33958 -0.00245 -0.01019 -0.01326 -0.02344 2.31614 A8 1.93770 -0.00118 0.00162 -0.00564 -0.00405 1.93365 A9 2.00591 0.00363 0.00857 0.01890 0.02749 2.03339 A10 2.33917 -0.00242 -0.01011 -0.01307 -0.02316 2.31601 A11 1.93789 -0.00120 0.00162 -0.00575 -0.00416 1.93372 A12 2.00613 0.00362 0.00849 0.01881 0.02732 2.03345 A13 1.83383 0.00145 -0.00476 0.00931 0.00462 1.83845 A14 1.83389 0.00145 -0.00476 0.00927 0.00458 1.83848 D1 2.06787 0.00108 0.00848 0.00635 0.01493 2.08280 D2 -2.06801 -0.00108 -0.00848 -0.00638 -0.01496 -2.08297 D3 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D4 -2.06778 -0.00108 -0.00849 -0.00639 -0.01498 -2.08276 D5 2.06793 0.00109 0.00849 0.00640 0.01500 2.08292 D6 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D7 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D8 3.14156 0.00000 0.00000 0.00000 0.00001 3.14156 D9 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D10 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D11 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D12 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D13 0.00004 0.00000 0.00000 0.00002 0.00002 0.00006 D14 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 Item Value Threshold Converged? Maximum Force 0.003634 0.000450 NO RMS Force 0.001560 0.000300 NO Maximum Displacement 0.033486 0.001800 NO RMS Displacement 0.013095 0.001200 NO Predicted change in Energy=-3.264914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157574 0.000459 0.000018 2 6 0 0.984071 -0.663762 0.000004 3 6 0 0.984613 0.662881 0.000010 4 1 0 -1.784796 0.000778 0.901447 5 1 0 1.776614 -1.395830 0.000003 6 1 0 1.777854 1.394199 0.000035 7 1 0 -1.784900 0.000779 -0.901335 8 8 0 -0.313086 1.156288 -0.000028 9 8 0 -0.314133 -1.156039 -0.000031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.242283 0.000000 3 C 2.242268 1.326643 0.000000 4 H 1.098172 2.986777 2.986737 0.000000 5 H 3.249474 1.078911 2.205801 3.930237 0.000000 6 H 3.249500 2.205741 1.078915 3.930222 2.790029 7 H 1.098170 2.986843 2.986805 1.802783 3.930307 8 O 1.431468 2.234994 1.388334 2.076967 3.298508 9 O 1.431391 1.388405 2.234996 2.076954 2.104453 6 7 8 9 6 H 0.000000 7 H 3.930307 0.000000 8 O 2.104432 2.076967 0.000000 9 O 3.298503 2.076953 2.312327 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 1.153197 -0.000089 0.000022 2 6 0 -0.988670 0.663415 0.000008 3 6 0 -0.988768 -0.663228 0.000013 4 1 0 1.780420 -0.000199 0.901451 5 1 0 -1.781457 1.395219 0.000006 6 1 0 -1.781765 -1.394811 0.000038 7 1 0 1.780524 -0.000200 -0.901332 8 8 0 0.309096 -1.156201 -0.000025 9 8 0 0.309369 1.156126 -0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8811948 8.5829909 4.4918428 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 177.3265817266 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\DIO 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000018 Ang= 0.00 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=7023140. 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) = -267.110210868 A.U. after 10 cycles NFock= 10 Conv=0.92D-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 0.001534960 0.000021974 0.000000091 2 6 -0.000338092 -0.002711226 0.000000030 3 6 -0.000292884 0.002698176 0.000000240 4 1 -0.000264176 -0.000001946 0.000491633 5 1 -0.000243496 0.000461292 0.000000461 6 1 -0.000248728 -0.000456567 -0.000000447 7 1 -0.000263904 -0.000001657 -0.000491211 8 8 0.000039497 -0.000046504 -0.000000023 9 8 0.000076823 0.000036458 -0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.002711226 RMS 0.000824697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002019740 RMS 0.000441014 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= -3.32D-04 DEPred=-3.26D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.40D-02 DXNew= 8.3266D-01 2.2186D-01 Trust test= 1.02D+00 RLast= 7.40D-02 DXMaxT set to 4.95D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01054 0.02034 0.02356 0.02606 0.07285 Eigenvalues --- 0.08682 0.11651 0.12008 0.13574 0.16000 Eigenvalues --- 0.22526 0.25299 0.32142 0.33994 0.34727 Eigenvalues --- 0.36228 0.37469 0.38146 0.42862 0.44309 Eigenvalues --- 0.58416 RFO step: Lambda=-1.72617226D-05 EMin= 1.05365683D-02 Quartic linear search produced a step of 0.04686. Iteration 1 RMS(Cart)= 0.00114079 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07524 0.00055 0.00032 0.00149 0.00182 2.07706 R2 2.07524 0.00055 0.00032 0.00149 0.00182 2.07706 R3 2.70508 -0.00016 -0.00062 -0.00067 -0.00129 2.70379 R4 2.70494 -0.00014 -0.00061 -0.00061 -0.00122 2.70371 R5 2.50699 0.00202 0.00004 0.00368 0.00371 2.51070 R6 2.03885 -0.00049 0.00005 -0.00125 -0.00120 2.03765 R7 2.62371 -0.00062 -0.00023 -0.00138 -0.00161 2.62210 R8 2.03885 -0.00049 0.00005 -0.00125 -0.00120 2.03765 R9 2.62357 -0.00059 -0.00022 -0.00132 -0.00154 2.62203 A1 1.92566 0.00008 -0.00156 0.00042 -0.00114 1.92452 A2 1.91425 -0.00022 0.00041 -0.00087 -0.00046 1.91379 A3 1.91433 -0.00022 0.00041 -0.00090 -0.00049 1.91384 A4 1.91425 -0.00022 0.00042 -0.00087 -0.00046 1.91379 A5 1.91433 -0.00022 0.00041 -0.00090 -0.00049 1.91384 A6 1.88048 0.00082 -0.00005 0.00318 0.00313 1.88361 A7 2.31614 -0.00013 -0.00110 -0.00098 -0.00208 2.31407 A8 1.93365 -0.00010 -0.00019 0.00028 0.00009 1.93374 A9 2.03339 0.00023 0.00129 0.00070 0.00199 2.03538 A10 2.31601 -0.00012 -0.00109 -0.00093 -0.00201 2.31400 A11 1.93372 -0.00011 -0.00020 0.00026 0.00006 1.93378 A12 2.03345 0.00023 0.00128 0.00067 0.00195 2.03540 A13 1.83845 -0.00030 0.00022 -0.00185 -0.00164 1.83681 A14 1.83848 -0.00030 0.00021 -0.00186 -0.00164 1.83683 D1 2.08280 0.00009 0.00070 0.00029 0.00099 2.08379 D2 -2.08297 -0.00009 -0.00070 -0.00030 -0.00100 -2.08398 D3 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D4 -2.08276 -0.00009 -0.00070 -0.00030 -0.00101 -2.08376 D5 2.08292 0.00009 0.00070 0.00033 0.00103 2.08395 D6 0.00008 0.00000 0.00000 0.00002 0.00002 0.00010 D7 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D8 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D9 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D10 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D11 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D12 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D13 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00005 D14 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 Item Value Threshold Converged? Maximum Force 0.002020 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.003475 0.001800 NO RMS Displacement 0.001141 0.001200 YES Predicted change in Energy=-9.305910D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155735 0.000473 0.000018 2 6 0 0.982882 -0.664752 0.000007 3 6 0 0.983445 0.663855 0.000008 4 1 0 -1.784018 0.000769 0.901881 5 1 0 1.776465 -1.394755 0.000014 6 1 0 1.777698 1.393134 0.000030 7 1 0 -1.784130 0.000782 -0.901763 8 8 0 -0.313455 1.157069 -0.000028 9 8 0 -0.314489 -1.156822 -0.000043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239689 0.000000 3 C 2.239680 1.328607 0.000000 4 H 1.099135 2.985303 2.985283 0.000000 5 H 3.247223 1.078276 2.206072 3.929108 0.000000 6 H 3.247235 2.206043 1.078279 3.929102 2.787889 7 H 1.099132 2.985378 2.985353 1.803644 3.929194 8 O 1.430786 2.235961 1.387519 2.076783 3.298420 9 O 1.430743 1.387554 2.235955 2.076776 2.104448 6 7 8 9 6 H 0.000000 7 H 3.929185 0.000000 8 O 2.104435 2.076779 0.000000 9 O 3.298412 2.076774 2.313891 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 1.151157 -0.000029 0.000023 2 6 0 -0.987726 0.664340 0.000013 3 6 0 -0.987758 -0.664266 0.000014 4 1 0 1.779440 -0.000074 0.901886 5 1 0 -1.781601 1.394026 0.000020 6 1 0 -1.781719 -1.393863 0.000035 7 1 0 1.779552 -0.000087 -0.901758 8 8 0 0.309339 -1.156962 -0.000023 9 8 0 0.309448 1.156929 -0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975574 8.5706620 4.4927644 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 177.3462098621 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= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\DIO 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 -0.000032 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023140. 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) = -267.110218577 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 -0.000697090 0.000013592 -0.000000188 2 6 0.000089270 -0.000017954 -0.000000720 3 6 0.000112122 0.000014174 0.000001030 4 1 0.000049957 -0.000001222 0.000032626 5 1 0.000018260 0.000049125 0.000000124 6 1 0.000015750 -0.000047439 -0.000000083 7 1 0.000049831 -0.000001491 -0.000032249 8 8 0.000172131 -0.000171077 -0.000000543 9 8 0.000189769 0.000162291 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697090 RMS 0.000154052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371173 RMS 0.000103404 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= -7.71D-06 DEPred=-9.31D-06 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 8.30D-03 DXNew= 8.3266D-01 2.4911D-02 Trust test= 8.28D-01 RLast= 8.30D-03 DXMaxT set to 4.95D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01053 0.02035 0.02355 0.02605 0.07263 Eigenvalues --- 0.09021 0.11675 0.12032 0.12717 0.16000 Eigenvalues --- 0.22526 0.28208 0.33661 0.33994 0.35176 Eigenvalues --- 0.36233 0.37468 0.37666 0.42861 0.45289 Eigenvalues --- 0.57547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.99295844D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85452 0.14548 Iteration 1 RMS(Cart)= 0.00036354 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07706 0.00000 -0.00026 0.00027 0.00001 2.07707 R2 2.07706 0.00000 -0.00026 0.00027 0.00000 2.07706 R3 2.70379 0.00012 0.00019 0.00013 0.00032 2.70412 R4 2.70371 0.00014 0.00018 0.00017 0.00035 2.70406 R5 2.51070 -0.00014 -0.00054 0.00037 -0.00017 2.51053 R6 2.03765 -0.00002 0.00017 -0.00024 -0.00007 2.03758 R7 2.62210 0.00006 0.00023 -0.00019 0.00004 2.62214 R8 2.03765 -0.00002 0.00017 -0.00025 -0.00007 2.03758 R9 2.62203 0.00008 0.00022 -0.00015 0.00007 2.62210 A1 1.92452 0.00005 0.00017 0.00066 0.00082 1.92534 A2 1.91379 0.00008 0.00007 0.00002 0.00008 1.91387 A3 1.91384 0.00008 0.00007 -0.00001 0.00007 1.91390 A4 1.91379 0.00008 0.00007 0.00002 0.00008 1.91388 A5 1.91384 0.00008 0.00007 -0.00001 0.00007 1.91390 A6 1.88361 -0.00037 -0.00046 -0.00071 -0.00116 1.88244 A7 2.31407 -0.00002 0.00030 -0.00040 -0.00010 2.31397 A8 1.93374 -0.00006 -0.00001 -0.00022 -0.00023 1.93351 A9 2.03538 0.00008 -0.00029 0.00062 0.00033 2.03571 A10 2.31400 -0.00002 0.00029 -0.00037 -0.00007 2.31392 A11 1.93378 -0.00006 -0.00001 -0.00024 -0.00025 1.93353 A12 2.03540 0.00008 -0.00028 0.00061 0.00032 2.03573 A13 1.83681 0.00024 0.00024 0.00059 0.00083 1.83764 A14 1.83683 0.00024 0.00024 0.00058 0.00082 1.83765 D1 2.08379 -0.00008 -0.00014 -0.00043 -0.00058 2.08322 D2 -2.08398 0.00008 0.00015 0.00040 0.00055 -2.08343 D3 -0.00009 0.00000 0.00000 -0.00002 -0.00001 -0.00011 D4 -2.08376 0.00008 0.00015 0.00041 0.00056 -2.08320 D5 2.08395 -0.00008 -0.00015 -0.00039 -0.00054 2.08341 D6 0.00010 0.00000 0.00000 0.00001 0.00001 0.00010 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D9 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00006 D12 3.14155 0.00000 0.00000 -0.00001 0.00000 3.14155 D13 0.00005 0.00000 0.00000 0.00002 0.00002 0.00007 D14 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14154 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001273 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-6.442747D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0991 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4308 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4307 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3286 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0783 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3876 -DE/DX = 0.0001 ! ! R8 R(3,6) 1.0783 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3875 -DE/DX = 0.0001 ! ! A1 A(4,1,7) 110.2667 -DE/DX = 0.0001 ! ! A2 A(4,1,8) 109.6522 -DE/DX = 0.0001 ! ! A3 A(4,1,9) 109.6547 -DE/DX = 0.0001 ! ! A4 A(7,1,8) 109.6521 -DE/DX = 0.0001 ! ! A5 A(7,1,9) 109.6547 -DE/DX = 0.0001 ! ! A6 A(8,1,9) 107.9227 -DE/DX = -0.0004 ! ! A7 A(3,2,5) 132.5862 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.7951 -DE/DX = -0.0001 ! ! A9 A(5,2,9) 116.6187 -DE/DX = 0.0001 ! ! A10 A(2,3,6) 132.5823 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.7977 -DE/DX = -0.0001 ! ! A12 A(6,3,8) 116.6201 -DE/DX = 0.0001 ! ! A13 A(1,8,3) 105.2417 -DE/DX = 0.0002 ! ! A14 A(1,9,2) 105.2428 -DE/DX = 0.0002 ! ! D1 D(4,1,8,3) 119.3926 -DE/DX = -0.0001 ! ! D2 D(7,1,8,3) -119.403 -DE/DX = 0.0001 ! ! D3 D(9,1,8,3) -0.0053 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -119.3907 -DE/DX = 0.0001 ! ! D5 D(7,1,9,2) 119.4017 -DE/DX = -0.0001 ! ! D6 D(8,1,9,2) 0.0056 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0009 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 179.9989 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -179.9993 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0006 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -0.0038 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 179.9975 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 0.003 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -179.9972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155735 0.000473 0.000018 2 6 0 0.982882 -0.664752 0.000007 3 6 0 0.983445 0.663855 0.000008 4 1 0 -1.784018 0.000769 0.901881 5 1 0 1.776465 -1.394755 0.000014 6 1 0 1.777698 1.393134 0.000030 7 1 0 -1.784130 0.000782 -0.901763 8 8 0 -0.313455 1.157069 -0.000028 9 8 0 -0.314489 -1.156822 -0.000043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239689 0.000000 3 C 2.239680 1.328607 0.000000 4 H 1.099135 2.985303 2.985283 0.000000 5 H 3.247223 1.078276 2.206072 3.929108 0.000000 6 H 3.247235 2.206043 1.078279 3.929102 2.787889 7 H 1.099132 2.985378 2.985353 1.803644 3.929194 8 O 1.430786 2.235961 1.387519 2.076783 3.298420 9 O 1.430743 1.387554 2.235955 2.076776 2.104448 6 7 8 9 6 H 0.000000 7 H 3.929185 0.000000 8 O 2.104435 2.076779 0.000000 9 O 3.298412 2.076774 2.313891 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 1.151157 -0.000029 0.000023 2 6 0 -0.987726 0.664340 0.000013 3 6 0 -0.987758 -0.664266 0.000014 4 1 0 1.779440 -0.000074 0.901886 5 1 0 -1.781601 1.394026 0.000020 6 1 0 -1.781719 -1.393863 0.000035 7 1 0 1.779552 -0.000087 -0.901758 8 8 0 0.309339 -1.156962 -0.000023 9 8 0 0.309448 1.156929 -0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975574 8.5706620 4.4927644 ********************************************************************** 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 -- -19.17673 -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 -- -0.35748 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11206 0.11862 0.12951 0.14384 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19002 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 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82908 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05836 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34426 1.38942 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69490 1.70469 1.89267 Alpha virt. eigenvalues -- 1.90804 1.93534 1.97313 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20267 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54794 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73603 2.85794 2.90601 3.10439 3.92834 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.648236 -0.059905 -0.059905 0.362022 0.006326 0.006326 2 C -0.059905 4.815497 0.635540 0.005254 0.372817 -0.041710 3 C -0.059905 0.635540 4.815468 0.005254 -0.041708 0.372818 4 H 0.362022 0.005254 0.005254 0.638927 -0.000162 -0.000162 5 H 0.006326 0.372817 -0.041708 -0.000162 0.529372 0.000813 6 H 0.006326 -0.041710 0.372818 -0.000162 0.000813 0.529377 7 H 0.362028 0.005254 0.005253 -0.072933 -0.000162 -0.000162 8 O 0.263290 -0.044223 0.249935 -0.042494 0.002725 -0.034933 9 O 0.263310 0.249926 -0.044221 -0.042495 -0.034932 0.002725 7 8 9 1 C 0.362028 0.263290 0.263310 2 C 0.005254 -0.044223 0.249926 3 C 0.005253 0.249935 -0.044221 4 H -0.072933 -0.042494 -0.042495 5 H -0.000162 0.002725 -0.034932 6 H -0.000162 -0.034933 0.002725 7 H 0.638901 -0.042487 -0.042489 8 O -0.042487 8.165649 -0.040067 9 O -0.042489 -0.040067 8.165637 Mulliken charges: 1 1 C 0.208271 2 C 0.061551 3 C 0.061566 4 H 0.146789 5 H 0.164911 6 H 0.164909 7 H 0.146797 8 O -0.477397 9 O -0.477395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.501857 2 C 0.226461 3 C 0.226474 8 O -0.477397 9 O -0.477395 Electronic spatial extent (au): = 298.1011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0000 Z= 0.0001 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9154 ZZ= -29.4399 XY= -0.0004 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0887 ZZ= -1.6132 XY= -0.0004 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5825 YYY= 0.0009 ZZZ= -0.0003 XYY= -6.3305 XXY= -0.0005 XXZ= -0.0001 XZZ= 3.4844 YZZ= -0.0002 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5161 YYYY= -155.9867 ZZZZ= -33.6552 XXXY= 0.0006 XXXZ= -0.0008 YYYX= -0.0012 YYYZ= 0.0003 ZZZX= 0.0003 ZZZY= 0.0003 XXYY= -47.2365 XXZZ= -36.6947 YYZZ= -32.2131 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 1.773462098621D+02 E-N=-9.797040280845D+02 KE= 2.647842847143D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d)|C3H4O2|KZ1015|14-D ec-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-1.1557349112,0.0004733774,0.0000 178128|C,0.9828821759,-0.6647515842,0.0000071423|C,0.9834453089,0.6638 548271,0.0000083673|H,-1.7840183935,0.0007690723,0.9018806533|H,1.7764 648736,-1.3947552959,0.0000143716|H,1.7776981571,1.3931335816,0.000029 8001|H,-1.784130349,0.0007822743,-0.9017633729|O,-0.3134547167,1.15706 9264,-0.0000284141|O,-0.3144891451,-1.1568215165,-0.0000433605||Versio n=EM64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD=3.079e-009|RMSF=1.54 1e-004|Dipole=0.230118,-0.0000998,0.0000445|Quadrupole=3.4957012,-2.29 63441,-1.1993571,-0.0025776,0.0000471,-0.0000105|PG=C01 [X(C3H4O2)]||@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 1 minutes 43.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 11:05:30 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\DIO 631G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1557349112,0.0004733774,0.0000178128 C,0,0.9828821759,-0.6647515842,0.0000071423 C,0,0.9834453089,0.6638548271,0.0000083673 H,0,-1.7840183935,0.0007690723,0.9018806533 H,0,1.7764648736,-1.3947552959,0.0000143716 H,0,1.7776981571,1.3931335816,0.0000298001 H,0,-1.784130349,0.0007822743,-0.9017633729 O,0,-0.3134547167,1.157069264,-0.0000284141 O,0,-0.3144891451,-1.1568215165,-0.0000433605 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0991 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0991 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4308 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4307 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3286 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0783 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3876 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0783 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3875 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.2667 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.6522 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.6547 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.6521 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.6547 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.9227 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5862 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.7951 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 116.6187 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5823 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.7977 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 116.6201 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 105.2417 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 105.2428 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 119.3926 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -119.403 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -0.0053 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -119.3907 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 119.4017 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 0.0056 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0009 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 179.9989 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) -179.9993 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.0006 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) -0.0038 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) 179.9975 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) 0.003 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) -179.9972 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155735 0.000473 0.000018 2 6 0 0.982882 -0.664752 0.000007 3 6 0 0.983445 0.663855 0.000008 4 1 0 -1.784018 0.000769 0.901881 5 1 0 1.776465 -1.394755 0.000014 6 1 0 1.777698 1.393134 0.000030 7 1 0 -1.784130 0.000782 -0.901763 8 8 0 -0.313455 1.157069 -0.000028 9 8 0 -0.314489 -1.156822 -0.000043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239689 0.000000 3 C 2.239680 1.328607 0.000000 4 H 1.099135 2.985303 2.985283 0.000000 5 H 3.247223 1.078276 2.206072 3.929108 0.000000 6 H 3.247235 2.206043 1.078279 3.929102 2.787889 7 H 1.099132 2.985378 2.985353 1.803644 3.929194 8 O 1.430786 2.235961 1.387519 2.076783 3.298420 9 O 1.430743 1.387554 2.235955 2.076776 2.104448 6 7 8 9 6 H 0.000000 7 H 3.929185 0.000000 8 O 2.104435 2.076779 0.000000 9 O 3.298412 2.076774 2.313891 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 1.151157 -0.000029 0.000023 2 6 0 -0.987726 0.664340 0.000013 3 6 0 -0.987758 -0.664266 0.000014 4 1 0 1.779440 -0.000074 0.901886 5 1 0 -1.781601 1.394026 0.000020 6 1 0 -1.781719 -1.393863 0.000035 7 1 0 1.779552 -0.000087 -0.901758 8 8 0 0.309339 -1.156962 -0.000023 9 8 0 0.309448 1.156929 -0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975574 8.5706620 4.4927644 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 177.3462098621 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= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\DIO 631G.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=7023140. 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) = -267.110218577 A.U. after 1 cycles NFock= 1 Conv=0.52D-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= 4.62D+01 5.48D+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= 1.15D+01 8.96D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.60D-02 8.83D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.52D-04 4.78D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 4.76D-07 1.64D-04. 23 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 3.70D-10 3.87D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 2.78D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 161 with 30 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 -- -19.17673 -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 -- -0.35748 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11206 0.11862 0.12951 0.14384 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19002 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 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82908 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05836 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34426 1.38942 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69490 1.70469 1.89267 Alpha virt. eigenvalues -- 1.90804 1.93534 1.97313 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20267 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54794 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73603 2.85794 2.90601 3.10439 3.92834 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.648236 -0.059905 -0.059905 0.362022 0.006326 0.006326 2 C -0.059905 4.815496 0.635540 0.005254 0.372817 -0.041710 3 C -0.059905 0.635540 4.815469 0.005254 -0.041708 0.372818 4 H 0.362022 0.005254 0.005254 0.638927 -0.000162 -0.000162 5 H 0.006326 0.372817 -0.041708 -0.000162 0.529372 0.000813 6 H 0.006326 -0.041710 0.372818 -0.000162 0.000813 0.529377 7 H 0.362028 0.005253 0.005253 -0.072933 -0.000162 -0.000162 8 O 0.263290 -0.044223 0.249935 -0.042494 0.002725 -0.034933 9 O 0.263311 0.249926 -0.044221 -0.042495 -0.034932 0.002725 7 8 9 1 C 0.362028 0.263290 0.263311 2 C 0.005253 -0.044223 0.249926 3 C 0.005253 0.249935 -0.044221 4 H -0.072933 -0.042494 -0.042495 5 H -0.000162 0.002725 -0.034932 6 H -0.000162 -0.034933 0.002725 7 H 0.638901 -0.042487 -0.042489 8 O -0.042487 8.165650 -0.040067 9 O -0.042489 -0.040067 8.165637 Mulliken charges: 1 1 C 0.208271 2 C 0.061551 3 C 0.061565 4 H 0.146789 5 H 0.164911 6 H 0.164909 7 H 0.146797 8 O -0.477397 9 O -0.477395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.501857 2 C 0.226462 3 C 0.226474 8 O -0.477397 9 O -0.477395 APT charges: 1 1 C 0.778150 2 C 0.240952 3 C 0.241003 4 H -0.081009 5 H 0.082682 6 H 0.082674 7 H -0.080993 8 O -0.631727 9 O -0.631731 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.616147 2 C 0.323634 3 C 0.323676 8 O -0.631727 9 O -0.631731 Electronic spatial extent (au): = 298.1011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0000 Z= 0.0001 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9154 ZZ= -29.4399 XY= -0.0004 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0887 ZZ= -1.6132 XY= -0.0004 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5825 YYY= 0.0009 ZZZ= -0.0003 XYY= -6.3305 XXY= -0.0005 XXZ= -0.0001 XZZ= 3.4844 YZZ= -0.0002 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5161 YYYY= -155.9867 ZZZZ= -33.6552 XXXY= 0.0006 XXXZ= -0.0008 YYYX= -0.0012 YYYZ= 0.0003 ZZZX= 0.0003 ZZZY= 0.0003 XXYY= -47.2365 XXZZ= -36.6947 YYZZ= -32.2131 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 1.773462098621D+02 E-N=-9.797040284252D+02 KE= 2.647842848896D+02 Exact polarizability: 40.348 0.000 37.588 0.000 0.000 21.920 Approx polarizability: 51.772 0.000 68.671 0.000 0.000 30.046 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 --- -110.4783 -15.3920 -0.6060 0.0006 0.0013 0.0015 Low frequencies --- 10.5646 514.6181 712.6131 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2548006 3.9426378 24.0015785 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 -- -110.4642 514.6181 712.6131 Red. masses -- 2.7310 4.6903 1.1929 Frc consts -- 0.0196 0.7319 0.3569 IR Inten -- 9.3511 0.0000 55.1218 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 0.10 0.00 0.00 0.34 0.00 0.00 0.09 3 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 0.09 4 1 -0.40 0.00 0.48 0.00 0.08 0.00 -0.02 0.00 -0.01 5 1 0.00 0.00 0.20 0.00 0.00 0.58 0.00 0.00 -0.70 6 1 0.00 0.00 0.20 0.00 0.00 -0.58 0.00 0.00 -0.70 7 1 0.40 0.00 0.48 0.00 -0.08 0.00 0.02 0.00 -0.01 8 8 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.02 9 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.02 4 5 6 A A A Frequencies -- 726.0984 777.3173 888.3091 Red. masses -- 8.1051 1.2511 9.0510 Frc consts -- 2.5177 0.4454 4.2080 IR Inten -- 3.7433 0.0000 9.2161 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 2 6 -0.17 -0.02 0.00 0.00 0.00 -0.10 -0.22 0.34 0.00 3 6 -0.17 0.02 0.00 0.00 0.00 0.10 0.22 0.34 0.00 4 1 0.31 0.00 -0.02 0.00 0.01 0.00 0.00 0.05 0.00 5 1 0.18 0.35 0.00 0.00 0.00 0.70 -0.28 0.30 0.00 6 1 0.18 -0.35 0.00 0.00 0.00 -0.70 0.28 0.31 0.00 7 1 0.31 0.00 0.02 0.00 -0.01 0.00 0.00 0.05 0.00 8 8 0.01 0.45 0.00 0.00 0.00 0.01 0.29 -0.16 0.00 9 8 0.01 -0.45 0.00 0.00 0.00 -0.01 -0.29 -0.16 0.00 7 8 9 A A A Frequencies -- 943.4956 1014.5028 1018.8736 Red. masses -- 3.3717 5.5095 5.6540 Frc consts -- 1.7684 3.3409 3.4582 IR Inten -- 105.1356 11.5180 8.7429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.31 0.00 0.00 -0.19 0.00 0.49 0.00 0.00 2 6 0.06 0.04 0.00 0.35 -0.04 0.00 -0.23 0.01 0.00 3 6 -0.06 0.04 0.00 -0.34 -0.04 0.00 -0.24 -0.01 0.00 4 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 0.01 5 1 0.35 0.35 0.00 0.49 0.12 0.00 -0.29 -0.03 0.00 6 1 -0.35 0.35 0.00 -0.49 0.12 0.00 -0.30 0.03 0.00 7 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 -0.01 8 8 0.01 -0.20 0.00 0.20 0.08 0.00 -0.01 -0.16 0.00 9 8 -0.01 -0.20 0.00 -0.20 0.08 0.00 -0.02 0.16 0.00 10 11 12 A A A Frequencies -- 1130.7460 1153.3932 1204.0818 Red. masses -- 1.7068 1.4907 1.0374 Frc consts -- 1.2858 1.1684 0.8862 IR Inten -- 34.9388 10.8204 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 2 6 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 -0.07 0.00 -0.01 0.65 0.00 -0.25 0.00 0.71 0.00 5 1 0.36 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 6 1 0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 7 1 -0.07 0.00 0.01 -0.65 0.00 -0.25 0.00 -0.71 0.00 8 8 0.09 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 9 8 0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 13 14 15 A A A Frequencies -- 1212.9313 1312.9117 1471.5147 Red. masses -- 2.4570 1.2790 1.3740 Frc consts -- 2.1297 1.2989 1.7530 IR Inten -- 184.6903 2.1015 9.0084 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 0.12 0.01 0.00 0.08 0.06 0.00 -0.06 -0.04 0.00 3 6 0.12 -0.01 0.00 -0.08 0.06 0.00 0.06 -0.04 0.00 4 1 0.08 0.00 0.02 0.00 0.31 0.00 0.00 0.67 0.00 5 1 0.51 0.42 0.00 -0.41 -0.47 0.00 0.12 0.17 0.00 6 1 0.51 -0.42 0.00 0.41 -0.47 0.00 -0.12 0.17 0.00 7 1 0.08 0.00 -0.02 0.00 0.31 0.00 0.00 0.67 0.00 8 8 -0.18 -0.02 0.00 -0.02 -0.03 0.00 -0.05 0.02 0.00 9 8 -0.18 0.02 0.00 0.02 -0.03 0.00 0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1580.4818 1710.9904 3015.4440 Red. masses -- 1.1006 5.9098 1.0529 Frc consts -- 1.6198 10.1934 5.6409 IR Inten -- 9.6746 33.6422 103.5365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 2 6 0.01 0.00 0.00 0.07 0.46 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.07 -0.46 0.00 0.00 0.00 0.00 4 1 0.57 0.00 -0.42 0.03 0.00 0.01 0.38 0.00 0.60 5 1 0.01 0.00 0.00 -0.52 -0.04 0.00 0.01 0.00 0.00 6 1 0.01 0.00 0.00 -0.52 0.04 0.00 0.01 0.00 0.00 7 1 0.57 0.00 0.42 0.03 0.00 -0.01 0.38 0.00 -0.60 8 8 -0.01 -0.01 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3051.9318 3302.3066 3327.8188 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1474 6.9932 7.2631 IR Inten -- 82.5804 1.6362 1.4180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 4 1 -0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.52 -0.48 0.00 0.51 -0.48 0.00 6 1 0.00 0.00 0.00 -0.52 -0.48 0.00 0.51 0.48 0.00 7 1 0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 202.83558 210.57197 401.69950 X 0.00019 1.00000 0.00000 Y 1.00000 -0.00019 0.00001 Z -0.00001 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): 8.89756 8.57066 4.49276 1 imaginary frequencies ignored. Zero-point vibrational energy 179860.8 (Joules/Mol) 42.98777 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.42 1025.29 1044.69 1118.38 1278.08 (Kelvin) 1357.48 1459.64 1465.93 1626.89 1659.47 1732.40 1745.14 1888.98 2117.18 2273.96 2461.73 4338.55 4391.04 4751.28 4787.98 Zero-point correction= 0.068505 (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 0.438228D-19 -19.358300 -44.574132 Total V=0 0.141878D+13 12.151914 27.980817 Vib (Bot) 0.389032D-31 -31.410014 -72.324231 Vib (Bot) 1 0.315203D+00 -0.501410 -1.154540 Vib (V=0) 0.125950D+01 0.100200 0.230718 Vib (V=0) 1 0.109106D+01 0.037849 0.087150 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468888D+05 4.671069 10.755535 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000697091 0.000013505 -0.000000188 2 6 0.000089177 -0.000018022 -0.000000720 3 6 0.000112214 0.000014107 0.000001030 4 1 0.000049958 -0.000001205 0.000032626 5 1 0.000018244 0.000049158 0.000000124 6 1 0.000015769 -0.000047405 -0.000000083 7 1 0.000049832 -0.000001474 -0.000032249 8 8 0.000172039 -0.000171018 -0.000000543 9 8 0.000189858 0.000162353 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697091 RMS 0.000154053 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000371173 RMS 0.000103404 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 --- -0.00139 0.01119 0.02164 0.03452 0.08517 Eigenvalues --- 0.09265 0.10397 0.10545 0.11525 0.12168 Eigenvalues --- 0.20550 0.26112 0.26609 0.29717 0.31850 Eigenvalues --- 0.34472 0.38260 0.38529 0.39284 0.42939 Eigenvalues --- 0.59310 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D6 D3 D4 D5 D1 1 0.36933 -0.36932 0.36918 0.36917 -0.36916 D2 D11 D13 D12 D14 1 -0.36915 -0.23245 0.23241 -0.18190 0.18188 Angle between quadratic step and forces= 32.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035595 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07706 0.00000 0.00000 -0.00009 -0.00009 2.07698 R2 2.07706 0.00000 0.00000 -0.00009 -0.00009 2.07696 R3 2.70379 0.00012 0.00000 0.00042 0.00042 2.70421 R4 2.70371 0.00014 0.00000 0.00050 0.00050 2.70421 R5 2.51070 -0.00014 0.00000 -0.00017 -0.00017 2.51054 R6 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R7 2.62210 0.00006 0.00000 -0.00007 -0.00007 2.62203 R8 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R9 2.62203 0.00008 0.00000 0.00000 0.00000 2.62203 A1 1.92452 0.00005 0.00000 0.00102 0.00102 1.92553 A2 1.91379 0.00008 0.00000 0.00005 0.00005 1.91384 A3 1.91384 0.00008 0.00000 0.00001 0.00001 1.91384 A4 1.91379 0.00008 0.00000 0.00005 0.00005 1.91384 A5 1.91384 0.00008 0.00000 0.00001 0.00001 1.91384 A6 1.88361 -0.00037 0.00000 -0.00118 -0.00118 1.88243 A7 2.31407 -0.00002 0.00000 -0.00020 -0.00020 2.31386 A8 1.93374 -0.00006 0.00000 -0.00017 -0.00017 1.93357 A9 2.03538 0.00008 0.00000 0.00037 0.00037 2.03575 A10 2.31400 -0.00002 0.00000 -0.00014 -0.00014 2.31386 A11 1.93378 -0.00006 0.00000 -0.00021 -0.00021 1.93357 A12 2.03540 0.00008 0.00000 0.00035 0.00035 2.03575 A13 1.83681 0.00024 0.00000 0.00079 0.00079 1.83761 A14 1.83683 0.00024 0.00000 0.00077 0.00077 1.83761 D1 2.08379 -0.00008 0.00000 -0.00076 -0.00076 2.08304 D2 -2.08398 0.00008 0.00000 0.00056 0.00056 -2.08341 D3 -0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00019 D4 -2.08376 0.00008 0.00000 0.00072 0.00072 -2.08304 D5 2.08395 -0.00008 0.00000 -0.00054 -0.00054 2.08341 D6 0.00010 0.00000 0.00000 0.00009 0.00009 0.00019 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D9 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.00007 0.00000 0.00000 -0.00005 -0.00005 -0.00012 D12 3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14150 D13 0.00005 0.00000 0.00000 0.00007 0.00007 0.00012 D14 -3.14154 0.00000 0.00000 0.00004 0.00004 -3.14150 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001351 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-6.611636D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0991 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4308 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4307 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3286 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0783 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3876 -DE/DX = 0.0001 ! ! R8 R(3,6) 1.0783 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3875 -DE/DX = 0.0001 ! ! A1 A(4,1,7) 110.2667 -DE/DX = 0.0001 ! ! A2 A(4,1,8) 109.6522 -DE/DX = 0.0001 ! ! A3 A(4,1,9) 109.6547 -DE/DX = 0.0001 ! ! A4 A(7,1,8) 109.6521 -DE/DX = 0.0001 ! ! A5 A(7,1,9) 109.6547 -DE/DX = 0.0001 ! ! A6 A(8,1,9) 107.9227 -DE/DX = -0.0004 ! ! A7 A(3,2,5) 132.5862 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.7951 -DE/DX = -0.0001 ! ! A9 A(5,2,9) 116.6187 -DE/DX = 0.0001 ! ! A10 A(2,3,6) 132.5823 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.7977 -DE/DX = -0.0001 ! ! A12 A(6,3,8) 116.6201 -DE/DX = 0.0001 ! ! A13 A(1,8,3) 105.2417 -DE/DX = 0.0002 ! ! A14 A(1,9,2) 105.2428 -DE/DX = 0.0002 ! ! D1 D(4,1,8,3) 119.3926 -DE/DX = -0.0001 ! ! D2 D(7,1,8,3) -119.403 -DE/DX = 0.0001 ! ! D3 D(9,1,8,3) -0.0053 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -119.3907 -DE/DX = 0.0001 ! ! D5 D(7,1,9,2) 119.4017 -DE/DX = -0.0001 ! ! D6 D(8,1,9,2) 0.0056 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0009 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 179.9989 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -179.9993 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0006 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -0.0038 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 179.9975 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 0.003 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -179.9972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RB3LYP|6-31G(d)|C3H4O2|KZ1015|14-D ec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-1.1557349112,0.0004733774,0.000 0178128|C,0.9828821759,-0.6647515842,0.0000071423|C,0.9834453089,0.663 8548271,0.0000083673|H,-1.7840183935,0.0007690723,0.9018806533|H,1.776 4648736,-1.3947552959,0.0000143716|H,1.7776981571,1.3931335816,0.00002 98001|H,-1.784130349,0.0007822743,-0.9017633729|O,-0.3134547167,1.1570 69264,-0.0000284141|O,-0.3144891451,-1.1568215165,-0.0000433605||Versi on=EM64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD=5.198e-009|RMSF=1.5 41e-004|ZeroPoint=0.0685054|Thermal=0.0721146|Dipole=0.2301179,-0.0001 02,0.0000445|DipoleDeriv=1.1178038,-0.0002655,-0.0000486,-0.0003012,0. 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00000142,0.03060610,0.35595773,0.00000410,-0.00000897,-0.07748477,-0.0 0000564,-0.00000624,-0.02610570,-0.00000430,-0.00000084,0.01694309,0.0 1602589,-0.01795331,0.01325910,0.00000037,0.00000018,-0.00162572,-0.00 000012,0.00000018,0.00855468,-0.01602017,0.01794999,0.01326119,0.00000 079,0.00000097,-0.00590844,-0.00000093,0.00001804,0.05910656||0.000697 09,-0.00001350,0.00000019,-0.00008918,0.00001802,0.00000072,-0.0001122 1,-0.00001411,-0.00000103,-0.00004996,0.00000120,-0.00003263,-0.000018 24,-0.00004916,-0.00000012,-0.00001577,0.00004740,0.00000008,-0.000049 83,0.00000147,0.00003225,-0.00017204,0.00017102,0.00000054,-0.00018986 ,-0.00016235,0.|||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 11:06:26 2017.