Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1300. 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 12-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\13dioxole-op t2.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 1.13701 0.00018 0.09359 O 0.31359 1.15106 -0.09799 C -0.98153 0.66489 0.03147 C -0.98126 -0.66522 0.0315 H 1.94911 0.00028 -0.63851 H 1.53468 0.00023 1.12339 H -1.77505 1.39402 0.07187 H -1.77455 -1.3946 0.07192 O 0.31398 -1.15094 -0.09802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.428 estimate D2E/DX2 ! ! R2 R(1,5) 1.0934 estimate D2E/DX2 ! ! R3 R(1,6) 1.1039 estimate D2E/DX2 ! ! R4 R(1,9) 1.428 estimate D2E/DX2 ! ! R5 R(2,3) 1.3894 estimate D2E/DX2 ! ! R6 R(3,4) 1.3301 estimate D2E/DX2 ! ! R7 R(3,7) 1.0784 estimate D2E/DX2 ! ! R8 R(4,8) 1.0784 estimate D2E/DX2 ! ! R9 R(4,9) 1.3894 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.778 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.441 estimate D2E/DX2 ! ! A3 A(2,1,9) 107.4173 estimate D2E/DX2 ! ! A4 A(5,1,6) 110.9191 estimate D2E/DX2 ! ! A5 A(5,1,9) 109.7743 estimate D2E/DX2 ! ! A6 A(6,1,9) 109.4408 estimate D2E/DX2 ! ! A7 A(1,2,3) 104.0625 estimate D2E/DX2 ! ! A8 A(2,3,4) 110.4703 estimate D2E/DX2 ! ! A9 A(2,3,7) 116.9232 estimate D2E/DX2 ! ! A10 A(4,3,7) 132.5539 estimate D2E/DX2 ! ! A11 A(3,4,8) 132.5476 estimate D2E/DX2 ! ! A12 A(3,4,9) 110.4748 estimate D2E/DX2 ! ! A13 A(8,4,9) 116.9247 estimate D2E/DX2 ! ! A14 A(1,9,4) 104.0623 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 137.4581 estimate D2E/DX2 ! ! D2 D(6,1,2,3) -100.5842 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 18.1433 estimate D2E/DX2 ! ! D4 D(2,1,9,4) -18.1455 estimate D2E/DX2 ! ! D5 D(5,1,9,4) -137.4626 estimate D2E/DX2 ! ! D6 D(6,1,9,4) 100.5821 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -11.3437 estimate D2E/DX2 ! ! D8 D(1,2,3,7) 170.9619 estimate D2E/DX2 ! ! D9 D(2,3,4,8) -177.2073 estimate D2E/DX2 ! ! D10 D(2,3,4,9) -0.0041 estimate D2E/DX2 ! ! D11 D(7,3,4,8) 0.0017 estimate D2E/DX2 ! ! D12 D(7,3,4,9) 177.2049 estimate D2E/DX2 ! ! D13 D(3,4,9,1) 11.3502 estimate D2E/DX2 ! ! D14 D(8,4,9,1) -170.9604 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 1.137007 0.000182 0.093592 2 8 0 0.313586 1.151060 -0.097991 3 6 0 -0.981534 0.664886 0.031468 4 6 0 -0.981256 -0.665215 0.031503 5 1 0 1.949113 0.000283 -0.638507 6 1 0 1.534682 0.000233 1.123391 7 1 0 -1.775047 1.394020 0.071865 8 1 0 -1.774551 -1.394598 0.071919 9 8 0 0.313977 -1.150942 -0.098015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428022 0.000000 3 C 2.221240 1.389410 0.000000 4 C 2.221181 2.234332 1.330101 0.000000 5 H 1.093382 2.071568 3.078840 3.078776 0.000000 6 H 1.103916 2.075392 2.822304 2.822230 1.809983 7 H 3.228516 2.109566 1.078393 2.207302 4.039369 8 H 3.228475 3.296902 2.207258 1.078402 4.039316 9 O 1.427998 2.302002 2.234356 1.389365 2.071502 6 7 8 9 6 H 0.000000 7 H 3.742012 0.000000 8 H 3.741947 2.788618 0.000000 9 O 2.075369 3.296925 2.109549 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 -1.137007 -0.000179 0.093592 2 8 0 -0.313589 -1.151059 -0.097991 3 6 0 0.981532 -0.664889 0.031468 4 6 0 0.981258 0.665212 0.031503 5 1 0 -1.949113 -0.000277 -0.638507 6 1 0 -1.534682 -0.000228 1.123391 7 1 0 1.775043 -1.394025 0.071865 8 1 0 1.774555 1.394593 0.071919 9 8 0 -0.313973 1.150943 -0.098015 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520758 8.5603955 4.5429495 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 177.6629318646 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110479140 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17676 -10.29283 -10.23516 -10.23426 Alpha occ. eigenvalues -- -1.10932 -1.01366 -0.76948 -0.65008 -0.61312 Alpha occ. eigenvalues -- -0.53937 -0.50517 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36713 -0.35247 -0.33773 -0.19592 Alpha virt. eigenvalues -- 0.03797 0.11561 0.11924 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16653 0.16679 0.19467 0.32419 0.39147 Alpha virt. eigenvalues -- 0.48287 0.51816 0.53319 0.54520 0.58046 Alpha virt. eigenvalues -- 0.60434 0.62295 0.66866 0.72947 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83253 0.86842 0.89892 0.96010 Alpha virt. eigenvalues -- 1.00701 1.03434 1.05749 1.05967 1.15361 Alpha virt. eigenvalues -- 1.21344 1.28721 1.39392 1.44133 1.45418 Alpha virt. eigenvalues -- 1.51822 1.57130 1.68545 1.71637 1.86128 Alpha virt. eigenvalues -- 1.91125 1.93720 1.97941 1.99312 2.06406 Alpha virt. eigenvalues -- 2.14250 2.18740 2.24264 2.26737 2.37795 Alpha virt. eigenvalues -- 2.42047 2.52275 2.55137 2.68948 2.71584 Alpha virt. eigenvalues -- 2.72854 2.86863 2.90455 3.10267 3.91139 Alpha virt. eigenvalues -- 4.02924 4.14600 4.29395 4.33731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655105 0.264403 -0.060696 -0.060697 0.370635 0.352156 2 O 0.264403 8.165818 0.249806 -0.046094 -0.032273 -0.054122 3 C -0.060696 0.249806 4.824568 0.629399 0.004575 0.007489 4 C -0.060697 -0.046094 0.629399 4.824564 0.004577 0.007487 5 H 0.370635 -0.032273 0.004575 0.004577 0.593439 -0.067034 6 H 0.352156 -0.054122 0.007489 0.007487 -0.067034 0.673615 7 H 0.006378 -0.034814 0.372554 -0.041802 -0.000197 -0.000052 8 H 0.006379 0.002675 -0.041806 0.372553 -0.000197 -0.000052 9 O 0.264400 -0.042671 -0.046094 0.249823 -0.032277 -0.054121 7 8 9 1 C 0.006378 0.006379 0.264400 2 O -0.034814 0.002675 -0.042671 3 C 0.372554 -0.041806 -0.046094 4 C -0.041802 0.372553 0.249823 5 H -0.000197 -0.000197 -0.032277 6 H -0.000052 -0.000052 -0.054121 7 H 0.529475 0.000924 0.002674 8 H 0.000924 0.529489 -0.034816 9 O 0.002674 -0.034816 8.165781 Mulliken charges: 1 1 C 0.201937 2 O -0.472729 3 C 0.060204 4 C 0.060191 5 H 0.158753 6 H 0.134634 7 H 0.164859 8 H 0.164851 9 O -0.472700 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495324 2 O -0.472729 3 C 0.225063 4 C 0.225042 9 O -0.472700 Electronic spatial extent (au): = 296.4361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5945 Y= 0.0002 Z= 0.3866 Tot= 0.7092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0481 YY= -30.8559 ZZ= -29.5566 XY= 0.0009 XZ= 0.1001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7721 YY= -3.0357 ZZ= -1.7364 XY= 0.0009 XZ= 0.1001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0984 YYY= 0.0032 ZZZ= -0.8333 XYY= 6.3059 XXY= -0.0027 XXZ= -0.3980 XZZ= -3.2726 YZZ= -0.0004 YYZ= 0.3631 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6616 YYYY= -155.0459 ZZZZ= -35.1685 XXXY= -0.0039 XXXZ= 3.0373 YYYX= 0.0026 YYYZ= 0.0001 ZZZX= -0.1108 ZZZY= -0.0001 XXYY= -46.7643 XXZZ= -36.6553 YYZZ= -32.2957 XXYZ= 0.0005 YYXZ= 0.0866 ZZXY= -0.0004 N-N= 1.776629318646D+02 E-N=-9.803316223556D+02 KE= 2.647884372024D+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 -0.000017374 0.000006870 0.000018052 2 8 0.000001906 -0.000014474 -0.000016578 3 6 0.000011729 -0.000001817 0.000004582 4 6 -0.000041355 -0.000000941 -0.000001700 5 1 0.000005323 0.000004933 -0.000000851 6 1 0.000018222 0.000001664 0.000006608 7 1 0.000004219 0.000007948 0.000001367 8 1 0.000010406 -0.000008681 0.000000067 9 8 0.000006924 0.000004498 -0.000011547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041355 RMS 0.000012078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022021 RMS 0.000008386 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01536 0.02290 0.02556 0.02807 0.07629 Eigenvalues --- 0.10020 0.11714 0.12023 0.15982 0.15988 Eigenvalues --- 0.22276 0.23255 0.33253 0.34425 0.36188 Eigenvalues --- 0.36189 0.38373 0.39719 0.44731 0.46930 Eigenvalues --- 0.56691 RFO step: Lambda=-1.78194660D-08 EMin= 1.53592581D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007213 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69857 -0.00001 0.00000 -0.00004 -0.00004 2.69853 R2 2.06619 0.00000 0.00000 0.00001 0.00001 2.06621 R3 2.08610 0.00001 0.00000 0.00004 0.00004 2.08614 R4 2.69853 0.00001 0.00000 0.00001 0.00001 2.69854 R5 2.62560 0.00000 0.00000 0.00000 0.00000 2.62560 R6 2.51353 0.00001 0.00000 0.00001 0.00001 2.51354 R7 2.03787 0.00000 0.00000 0.00001 0.00001 2.03787 R8 2.03788 0.00000 0.00000 0.00000 0.00000 2.03788 R9 2.62552 0.00001 0.00000 0.00004 0.00004 2.62555 A1 1.91599 -0.00001 0.00000 -0.00008 -0.00008 1.91591 A2 1.91011 0.00001 0.00000 0.00010 0.00010 1.91021 A3 1.87479 -0.00001 0.00000 -0.00006 -0.00006 1.87472 A4 1.93590 -0.00001 0.00000 -0.00007 -0.00007 1.93583 A5 1.91592 0.00000 0.00000 -0.00001 -0.00001 1.91591 A6 1.91010 0.00001 0.00000 0.00013 0.00013 1.91023 A7 1.81623 0.00001 0.00000 0.00001 0.00001 1.81624 A8 1.92807 0.00000 0.00000 0.00001 0.00001 1.92808 A9 2.04070 -0.00001 0.00000 -0.00006 -0.00006 2.04063 A10 2.31350 0.00001 0.00000 0.00005 0.00005 2.31355 A11 2.31339 0.00002 0.00000 0.00012 0.00012 2.31351 A12 1.92815 -0.00002 0.00000 -0.00007 -0.00007 1.92808 A13 2.04072 -0.00001 0.00000 -0.00005 -0.00005 2.04067 A14 1.81623 0.00001 0.00000 0.00004 0.00004 1.81627 D1 2.39910 0.00000 0.00000 0.00012 0.00012 2.39922 D2 -1.75553 -0.00001 0.00000 0.00005 0.00005 -1.75548 D3 0.31666 0.00001 0.00000 0.00022 0.00022 0.31688 D4 -0.31670 -0.00001 0.00000 -0.00016 -0.00016 -0.31686 D5 -2.39917 0.00000 0.00000 -0.00002 -0.00002 -2.39919 D6 1.75549 0.00000 0.00000 0.00000 0.00000 1.75549 D7 -0.19798 -0.00001 0.00000 -0.00022 -0.00022 -0.19820 D8 2.98385 -0.00001 0.00000 -0.00016 -0.00016 2.98369 D9 -3.09285 0.00000 0.00000 0.00004 0.00004 -3.09281 D10 -0.00007 0.00000 0.00000 0.00012 0.00012 0.00005 D11 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D12 3.09281 0.00000 0.00000 0.00005 0.00005 3.09285 D13 0.19810 0.00000 0.00000 0.00003 0.00003 0.19813 D14 -2.98382 0.00000 0.00000 0.00010 0.00010 -2.98372 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000223 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-8.909617D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.428 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1039 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3894 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3301 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0784 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0784 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3894 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.778 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.441 -DE/DX = 0.0 ! ! A3 A(2,1,9) 107.4173 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.9191 -DE/DX = 0.0 ! ! A5 A(5,1,9) 109.7743 -DE/DX = 0.0 ! ! A6 A(6,1,9) 109.4408 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.0625 -DE/DX = 0.0 ! ! A8 A(2,3,4) 110.4703 -DE/DX = 0.0 ! ! A9 A(2,3,7) 116.9232 -DE/DX = 0.0 ! ! A10 A(4,3,7) 132.5539 -DE/DX = 0.0 ! ! A11 A(3,4,8) 132.5476 -DE/DX = 0.0 ! ! A12 A(3,4,9) 110.4748 -DE/DX = 0.0 ! ! A13 A(8,4,9) 116.9247 -DE/DX = 0.0 ! ! A14 A(1,9,4) 104.0623 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 137.4581 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -100.5842 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 18.1433 -DE/DX = 0.0 ! ! D4 D(2,1,9,4) -18.1455 -DE/DX = 0.0 ! ! D5 D(5,1,9,4) -137.4626 -DE/DX = 0.0 ! ! D6 D(6,1,9,4) 100.5821 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -11.3437 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 170.9619 -DE/DX = 0.0 ! ! D9 D(2,3,4,8) -177.2073 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) -0.0041 -DE/DX = 0.0 ! ! D11 D(7,3,4,8) 0.0017 -DE/DX = 0.0 ! ! D12 D(7,3,4,9) 177.2049 -DE/DX = 0.0 ! ! D13 D(3,4,9,1) 11.3502 -DE/DX = 0.0 ! ! D14 D(8,4,9,1) -170.9604 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137007 0.000182 0.093592 2 8 0 0.313586 1.151060 -0.097991 3 6 0 -0.981534 0.664886 0.031468 4 6 0 -0.981256 -0.665215 0.031503 5 1 0 1.949113 0.000283 -0.638507 6 1 0 1.534682 0.000233 1.123391 7 1 0 -1.775047 1.394020 0.071865 8 1 0 -1.774551 -1.394598 0.071919 9 8 0 0.313977 -1.150942 -0.098015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428022 0.000000 3 C 2.221240 1.389410 0.000000 4 C 2.221181 2.234332 1.330101 0.000000 5 H 1.093382 2.071568 3.078840 3.078776 0.000000 6 H 1.103916 2.075392 2.822304 2.822230 1.809983 7 H 3.228516 2.109566 1.078393 2.207302 4.039369 8 H 3.228475 3.296902 2.207258 1.078402 4.039316 9 O 1.427998 2.302002 2.234356 1.389365 2.071502 6 7 8 9 6 H 0.000000 7 H 3.742012 0.000000 8 H 3.741947 2.788618 0.000000 9 O 2.075369 3.296925 2.109549 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 -1.137007 -0.000179 0.093592 2 8 0 -0.313589 -1.151059 -0.097991 3 6 0 0.981532 -0.664889 0.031468 4 6 0 0.981258 0.665212 0.031503 5 1 0 -1.949113 -0.000277 -0.638507 6 1 0 -1.534682 -0.000228 1.123391 7 1 0 1.775043 -1.394025 0.071865 8 1 0 1.774555 1.394593 0.071919 9 8 0 -0.313973 1.150943 -0.098015 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520758 8.5603955 4.5429495 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RB3LYP|6-31G(d)|C3H4O2|WL5015|12-F eb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,1.137007,0.000182,0.093592|O,0.31 3586,1.15106,-0.097991|C,-0.981534,0.664886,0.031468|C,-0.981256,-0.66 5215,0.031503|H,1.949113,0.000283,-0.638507|H,1.534682,0.000233,1.1233 91|H,-1.775047,1.39402,0.071865|H,-1.774551,-1.394598,0.071919|O,0.313 977,-1.150942,-0.098015||Version=EM64W-G09RevD.01|State=1-A|HF=-267.11 04791|RMSD=4.610e-009|RMSF=1.208e-005|Dipole=-0.2339083,-0.0000894,0.1 521112|Quadrupole=3.5479277,-2.2569879,-1.2909398,0.0007219,-0.0744454 ,-0.0000803|PG=C01 [X(C3H4O2)]||@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 13:07:53 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\13dioxole-opt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.137007,0.000182,0.093592 O,0,0.313586,1.15106,-0.097991 C,0,-0.981534,0.664886,0.031468 C,0,-0.981256,-0.665215,0.031503 H,0,1.949113,0.000283,-0.638507 H,0,1.534682,0.000233,1.123391 H,0,-1.775047,1.39402,0.071865 H,0,-1.774551,-1.394598,0.071919 O,0,0.313977,-1.150942,-0.098015 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.428 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0934 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.1039 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.428 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3894 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3301 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0784 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.778 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.441 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 107.4173 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 110.9191 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 109.7743 calculate D2E/DX2 analytically ! ! A6 A(6,1,9) 109.4408 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 104.0625 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 110.4703 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 116.9232 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 132.5539 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 132.5476 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 110.4748 calculate D2E/DX2 analytically ! ! A13 A(8,4,9) 116.9247 calculate D2E/DX2 analytically ! ! A14 A(1,9,4) 104.0623 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 137.4581 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,3) -100.5842 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 18.1433 calculate D2E/DX2 analytically ! ! D4 D(2,1,9,4) -18.1455 calculate D2E/DX2 analytically ! ! D5 D(5,1,9,4) -137.4626 calculate D2E/DX2 analytically ! ! D6 D(6,1,9,4) 100.5821 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -11.3437 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) 170.9619 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,8) -177.2073 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,9) -0.0041 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,8) 0.0017 calculate D2E/DX2 analytically ! ! D12 D(7,3,4,9) 177.2049 calculate D2E/DX2 analytically ! ! D13 D(3,4,9,1) 11.3502 calculate D2E/DX2 analytically ! ! D14 D(8,4,9,1) -170.9604 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 1.137007 0.000182 0.093592 2 8 0 0.313586 1.151060 -0.097991 3 6 0 -0.981534 0.664886 0.031468 4 6 0 -0.981256 -0.665215 0.031503 5 1 0 1.949113 0.000283 -0.638507 6 1 0 1.534682 0.000233 1.123391 7 1 0 -1.775047 1.394020 0.071865 8 1 0 -1.774551 -1.394598 0.071919 9 8 0 0.313977 -1.150942 -0.098015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428022 0.000000 3 C 2.221240 1.389410 0.000000 4 C 2.221181 2.234332 1.330101 0.000000 5 H 1.093382 2.071568 3.078840 3.078776 0.000000 6 H 1.103916 2.075392 2.822304 2.822230 1.809983 7 H 3.228516 2.109566 1.078393 2.207302 4.039369 8 H 3.228475 3.296902 2.207258 1.078402 4.039316 9 O 1.427998 2.302002 2.234356 1.389365 2.071502 6 7 8 9 6 H 0.000000 7 H 3.742012 0.000000 8 H 3.741947 2.788618 0.000000 9 O 2.075369 3.296925 2.109549 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 -1.137007 -0.000179 0.093592 2 8 0 -0.313589 -1.151059 -0.097991 3 6 0 0.981532 -0.664889 0.031468 4 6 0 0.981258 0.665212 0.031503 5 1 0 -1.949113 -0.000277 -0.638507 6 1 0 -1.534682 -0.000228 1.123391 7 1 0 1.775043 -1.394025 0.071865 8 1 0 1.774555 1.394593 0.071919 9 8 0 -0.313973 1.150943 -0.098015 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520758 8.5603955 4.5429495 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 177.6629318646 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\13dioxole-opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479140 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.68D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.19D-07 1.62D-04. 16 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.72D-13 1.12D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 3.30D-16 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.40D-15 Solved reduced A of dimension 155 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17676 -10.29283 -10.23516 -10.23426 Alpha occ. eigenvalues -- -1.10932 -1.01366 -0.76948 -0.65008 -0.61312 Alpha occ. eigenvalues -- -0.53937 -0.50517 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36713 -0.35247 -0.33773 -0.19592 Alpha virt. eigenvalues -- 0.03797 0.11561 0.11924 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16653 0.16679 0.19467 0.32419 0.39147 Alpha virt. eigenvalues -- 0.48287 0.51816 0.53319 0.54520 0.58046 Alpha virt. eigenvalues -- 0.60434 0.62295 0.66866 0.72947 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83253 0.86842 0.89892 0.96010 Alpha virt. eigenvalues -- 1.00701 1.03434 1.05749 1.05967 1.15361 Alpha virt. eigenvalues -- 1.21344 1.28721 1.39392 1.44133 1.45418 Alpha virt. eigenvalues -- 1.51822 1.57130 1.68545 1.71637 1.86128 Alpha virt. eigenvalues -- 1.91125 1.93720 1.97941 1.99312 2.06406 Alpha virt. eigenvalues -- 2.14250 2.18740 2.24264 2.26737 2.37795 Alpha virt. eigenvalues -- 2.42047 2.52275 2.55137 2.68948 2.71584 Alpha virt. eigenvalues -- 2.72854 2.86863 2.90455 3.10267 3.91139 Alpha virt. eigenvalues -- 4.02924 4.14600 4.29395 4.33731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655106 0.264403 -0.060696 -0.060697 0.370635 0.352156 2 O 0.264403 8.165819 0.249806 -0.046094 -0.032273 -0.054122 3 C -0.060696 0.249806 4.824568 0.629399 0.004575 0.007489 4 C -0.060697 -0.046094 0.629399 4.824563 0.004577 0.007487 5 H 0.370635 -0.032273 0.004575 0.004577 0.593439 -0.067034 6 H 0.352156 -0.054122 0.007489 0.007487 -0.067034 0.673615 7 H 0.006378 -0.034814 0.372554 -0.041802 -0.000197 -0.000052 8 H 0.006379 0.002675 -0.041806 0.372553 -0.000197 -0.000052 9 O 0.264400 -0.042671 -0.046094 0.249823 -0.032277 -0.054121 7 8 9 1 C 0.006378 0.006379 0.264400 2 O -0.034814 0.002675 -0.042671 3 C 0.372554 -0.041806 -0.046094 4 C -0.041802 0.372553 0.249823 5 H -0.000197 -0.000197 -0.032277 6 H -0.000052 -0.000052 -0.054121 7 H 0.529475 0.000924 0.002674 8 H 0.000924 0.529489 -0.034816 9 O 0.002674 -0.034816 8.165781 Mulliken charges: 1 1 C 0.201937 2 O -0.472729 3 C 0.060204 4 C 0.060191 5 H 0.158753 6 H 0.134634 7 H 0.164859 8 H 0.164851 9 O -0.472700 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495324 2 O -0.472729 3 C 0.225063 4 C 0.225042 9 O -0.472700 APT charges: 1 1 C 0.770019 2 O -0.633389 3 C 0.237554 4 C 0.237616 5 H -0.046169 6 H -0.097143 7 H 0.082464 8 H 0.082444 9 O -0.633397 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626707 2 O -0.633389 3 C 0.320019 4 C 0.320060 9 O -0.633397 Electronic spatial extent (au): = 296.4361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5945 Y= 0.0002 Z= 0.3866 Tot= 0.7092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0481 YY= -30.8559 ZZ= -29.5566 XY= 0.0009 XZ= 0.1001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7721 YY= -3.0357 ZZ= -1.7364 XY= 0.0009 XZ= 0.1001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0984 YYY= 0.0032 ZZZ= -0.8333 XYY= 6.3059 XXY= -0.0027 XXZ= -0.3980 XZZ= -3.2726 YZZ= -0.0004 YYZ= 0.3631 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6616 YYYY= -155.0459 ZZZZ= -35.1685 XXXY= -0.0039 XXXZ= 3.0373 YYYX= 0.0026 YYYZ= 0.0001 ZZZX= -0.1108 ZZZY= -0.0001 XXYY= -46.7643 XXZZ= -36.6553 YYZZ= -32.2957 XXYZ= 0.0005 YYXZ= 0.0866 ZZXY= -0.0004 N-N= 1.776629318646D+02 E-N=-9.803316232881D+02 KE= 2.647884377017D+02 Exact polarizability: 40.131 0.000 37.495 -0.076 0.000 22.089 Approx polarizability: 51.836 -0.004 68.279 0.488 0.001 30.554 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0010 -0.0009 -0.0009 0.8208 5.2442 5.7322 Low frequencies --- 151.9880 509.6885 715.4577 Diagonal vibrational polarizability: 4.9497132 3.8905286 16.6704096 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 -- 151.9880 509.6885 715.4577 Red. masses -- 2.6204 4.5521 1.4427 Frc consts -- 0.0357 0.6967 0.4351 IR Inten -- 11.2888 0.1342 44.2754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.18 0.00 0.07 0.00 -0.04 0.00 -0.01 2 8 0.01 -0.02 0.18 0.01 -0.03 0.18 0.00 0.09 -0.02 3 6 0.02 0.00 -0.10 0.01 0.00 -0.34 0.02 0.00 0.09 4 6 0.02 0.00 -0.10 -0.01 0.00 0.34 0.02 0.00 0.09 5 1 0.25 0.00 -0.54 0.00 -0.03 0.00 -0.04 0.00 -0.01 6 1 -0.55 0.00 -0.37 0.00 0.13 0.00 -0.06 0.00 -0.01 7 1 0.03 0.00 -0.21 0.03 0.01 -0.58 0.02 -0.05 -0.69 8 1 0.03 0.00 -0.21 -0.03 0.01 0.58 0.02 0.05 -0.69 9 8 0.01 0.02 0.18 -0.01 -0.03 -0.18 0.00 -0.09 -0.02 4 5 6 A A A Frequencies -- 724.6881 780.2599 885.4803 Red. masses -- 3.6518 1.2718 8.1890 Frc consts -- 1.1300 0.4562 3.7830 IR Inten -- 12.9988 0.2026 15.8199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.05 0.00 0.01 0.00 0.00 0.26 0.00 2 8 -0.01 0.26 0.00 0.01 0.00 0.01 0.28 0.18 0.00 3 6 0.11 0.01 -0.07 0.00 -0.01 0.11 0.19 -0.33 0.00 4 6 0.11 -0.01 -0.07 0.00 -0.01 -0.11 -0.19 -0.33 0.00 5 1 -0.08 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.24 0.00 6 1 -0.34 0.00 0.00 0.00 0.02 0.00 0.00 0.06 0.00 7 1 -0.13 -0.22 0.53 0.06 0.01 -0.70 0.21 -0.34 0.16 8 1 -0.13 0.22 0.53 -0.06 0.01 0.70 -0.21 -0.34 -0.16 9 8 -0.01 -0.26 0.00 -0.01 0.00 -0.01 -0.28 0.18 0.00 7 8 9 A A A Frequencies -- 943.9263 1008.9167 1023.8262 Red. masses -- 3.4676 4.6305 5.4017 Frc consts -- 1.8204 2.7771 3.3361 IR Inten -- 90.9321 15.8398 15.8530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 0.14 0.00 0.45 0.00 -0.12 2 8 0.02 -0.19 -0.04 0.19 -0.05 0.00 -0.01 0.17 0.07 3 6 0.05 0.03 0.02 -0.32 0.03 0.01 -0.22 0.00 -0.02 4 6 -0.05 0.03 -0.02 0.32 0.03 -0.01 -0.22 0.00 -0.02 5 1 0.00 0.58 0.00 0.00 -0.11 0.00 0.39 0.00 -0.05 6 1 0.00 0.18 0.00 0.00 -0.38 0.00 0.49 0.00 -0.08 7 1 0.33 0.32 0.10 -0.50 -0.16 0.01 -0.32 -0.08 0.01 8 1 -0.33 0.32 -0.10 0.49 -0.16 -0.01 -0.32 0.08 0.01 9 8 -0.02 -0.19 0.04 -0.19 -0.05 0.00 -0.01 -0.17 0.07 10 11 12 A A A Frequencies -- 1121.0796 1167.1496 1205.5391 Red. masses -- 1.7681 1.5618 2.3237 Frc consts -- 1.3092 1.2535 1.9897 IR Inten -- 34.1321 14.4795 171.2016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.09 0.09 0.00 0.16 -0.12 0.00 0.03 2 8 0.08 0.04 -0.02 -0.04 -0.03 -0.05 0.17 -0.02 0.00 3 6 -0.11 0.06 -0.01 0.02 -0.03 0.01 -0.11 -0.02 -0.01 4 6 -0.11 -0.06 -0.01 0.02 0.03 0.01 -0.11 0.02 -0.01 5 1 0.19 0.00 -0.16 0.59 0.00 -0.37 -0.10 0.00 0.02 6 1 -0.32 0.00 -0.01 -0.58 0.00 -0.09 -0.05 0.00 0.05 7 1 0.31 0.54 0.03 -0.13 -0.20 -0.03 -0.50 -0.43 -0.04 8 1 0.31 -0.54 0.03 -0.13 0.20 -0.03 -0.50 0.43 -0.04 9 8 0.08 -0.04 -0.02 -0.04 0.03 -0.05 0.17 0.02 0.00 13 14 15 A A A Frequencies -- 1220.6009 1315.5762 1466.7350 Red. masses -- 1.0787 1.2805 1.3629 Frc consts -- 0.9469 1.3057 1.7275 IR Inten -- 0.7425 2.4720 8.3163 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 8 0.01 0.01 0.03 0.02 -0.04 -0.01 0.05 0.02 0.00 3 6 0.03 0.00 0.01 0.08 0.06 0.01 -0.06 -0.04 -0.01 4 6 -0.03 0.00 -0.01 -0.08 0.06 -0.01 0.06 -0.04 0.01 5 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 6 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 7 1 -0.06 -0.10 0.00 -0.40 -0.46 -0.04 0.12 0.17 0.01 8 1 0.06 -0.10 0.00 0.40 -0.46 0.04 -0.12 0.17 -0.01 9 8 -0.01 0.01 -0.03 -0.02 -0.04 0.01 -0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.4202 1702.7506 2974.0583 Red. masses -- 1.1056 5.8165 1.0724 Frc consts -- 1.6003 9.9361 5.5889 IR Inten -- 7.2777 29.6600 125.7823 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.02 0.03 0.00 0.01 0.04 0.00 -0.07 2 8 0.01 -0.01 0.00 -0.03 -0.04 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.07 0.46 0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.07 -0.46 0.01 0.00 0.00 0.00 5 1 -0.45 0.00 0.54 0.07 0.00 -0.03 -0.11 0.00 -0.13 6 1 -0.65 0.00 -0.27 0.04 0.00 0.00 -0.33 0.00 0.92 7 1 -0.01 0.00 0.00 -0.52 -0.04 -0.05 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 -0.52 0.04 -0.05 0.00 0.00 0.00 9 8 0.01 0.01 0.00 -0.03 0.04 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3115.2770 3300.8407 3326.2050 Red. masses -- 1.0977 1.0885 1.1130 Frc consts -- 6.2765 6.9878 7.2550 IR Inten -- 50.3372 1.4514 1.6067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.04 0.04 0.00 0.05 -0.05 0.00 4 6 0.00 0.00 0.00 0.04 0.04 0.00 0.04 0.05 0.00 5 1 0.72 0.00 0.67 0.00 0.00 0.00 0.01 0.00 0.01 6 1 -0.06 0.00 0.13 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.01 0.00 0.00 0.52 -0.48 0.03 -0.51 0.48 -0.03 8 1 0.01 0.00 0.00 -0.52 -0.48 -0.03 -0.51 -0.48 -0.03 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 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.60030 210.82451 397.26200 X -0.00047 0.99999 -0.00425 Y 1.00000 0.00047 0.00000 Z 0.00000 0.00425 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42963 0.41083 0.21803 Rotational constants (GHZ): 8.95208 8.56040 4.54295 Zero-point vibrational energy 180800.4 (Joules/Mol) 43.21233 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 218.68 733.33 1029.38 1042.66 1122.62 (Kelvin) 1274.01 1358.10 1451.60 1473.06 1612.98 1679.27 1734.50 1756.17 1892.82 2110.30 2255.17 2449.88 4279.00 4482.18 4749.17 4785.66 Zero-point correction= 0.068863 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074059 Thermal correction to Gibbs Free Energy= 0.041832 Sum of electronic and zero-point Energies= -267.041616 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036420 Sum of electronic and thermal Free Energies= -267.068647 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.243 67.826 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.103 8.281 4.748 Vibration 1 0.619 1.900 2.647 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.573531D-19 -19.241443 -44.305061 Total V=0 0.271254D+13 12.433376 28.628906 Vib (Bot) 0.513240D-31 -31.289680 -72.047150 Vib (Bot) 1 0.133334D+01 0.124941 0.287688 Vib (Bot) 2 0.319675D+00 -0.495292 -1.140451 Vib (V=0) 0.242739D+01 0.385140 0.886817 Vib (V=0) 1 0.192401D+01 0.284207 0.654411 Vib (V=0) 2 0.109346D+01 0.038802 0.089345 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465148D+05 4.667591 10.747526 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017360 0.000006850 0.000018073 2 8 0.000001899 -0.000014447 -0.000016584 3 6 0.000011711 -0.000001891 0.000004586 4 6 -0.000041332 -0.000000898 -0.000001702 5 1 0.000005334 0.000004937 -0.000000865 6 1 0.000018224 0.000001669 0.000006606 7 1 0.000004226 0.000007953 0.000001366 8 1 0.000010421 -0.000008671 0.000000066 9 8 0.000006877 0.000004499 -0.000011547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041332 RMS 0.000012074 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022016 RMS 0.000008383 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00279 0.01130 0.02190 0.03492 0.08372 Eigenvalues --- 0.09254 0.10351 0.10680 0.11507 0.12083 Eigenvalues --- 0.20762 0.26507 0.26676 0.29230 0.32177 Eigenvalues --- 0.34981 0.37905 0.38482 0.38967 0.42468 Eigenvalues --- 0.58843 Angle between quadratic step and forces= 71.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020248 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69857 -0.00001 0.00000 -0.00008 -0.00008 2.69849 R2 2.06619 0.00000 0.00000 0.00001 0.00001 2.06620 R3 2.08610 0.00001 0.00000 0.00006 0.00006 2.08616 R4 2.69853 0.00001 0.00000 -0.00003 -0.00003 2.69849 R5 2.62560 0.00000 0.00000 0.00000 0.00000 2.62560 R6 2.51353 0.00001 0.00000 0.00002 0.00002 2.51355 R7 2.03787 0.00000 0.00000 0.00001 0.00001 2.03787 R8 2.03788 0.00000 0.00000 -0.00001 -0.00001 2.03787 R9 2.62552 0.00001 0.00000 0.00008 0.00008 2.62560 A1 1.91599 -0.00001 0.00000 -0.00004 -0.00004 1.91594 A2 1.91011 0.00001 0.00000 0.00008 0.00008 1.91019 A3 1.87479 -0.00001 0.00000 -0.00007 -0.00007 1.87472 A4 1.93590 -0.00001 0.00000 -0.00007 -0.00007 1.93583 A5 1.91592 0.00000 0.00000 0.00002 0.00002 1.91594 A6 1.91010 0.00001 0.00000 0.00009 0.00009 1.91019 A7 1.81623 0.00001 0.00000 -0.00003 -0.00003 1.81621 A8 1.92807 0.00000 0.00000 -0.00001 -0.00001 1.92806 A9 2.04070 -0.00001 0.00000 -0.00007 -0.00007 2.04062 A10 2.31350 0.00001 0.00000 0.00008 0.00008 2.31358 A11 2.31339 0.00002 0.00000 0.00019 0.00019 2.31358 A12 1.92815 -0.00002 0.00000 -0.00009 -0.00009 1.92806 A13 2.04072 -0.00001 0.00000 -0.00010 -0.00010 2.04062 A14 1.81623 0.00001 0.00000 -0.00002 -0.00002 1.81621 D1 2.39910 0.00000 0.00000 0.00053 0.00053 2.39962 D2 -1.75553 -0.00001 0.00000 0.00046 0.00046 -1.75507 D3 0.31666 0.00001 0.00000 0.00057 0.00057 0.31723 D4 -0.31670 -0.00001 0.00000 -0.00053 -0.00053 -0.31723 D5 -2.39917 0.00000 0.00000 -0.00045 -0.00045 -2.39962 D6 1.75549 0.00000 0.00000 -0.00042 -0.00042 1.75507 D7 -0.19798 -0.00001 0.00000 -0.00040 -0.00040 -0.19838 D8 2.98385 -0.00001 0.00000 -0.00034 -0.00034 2.98351 D9 -3.09285 0.00000 0.00000 0.00004 0.00004 -3.09281 D10 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D11 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D12 3.09281 0.00000 0.00000 0.00000 0.00000 3.09281 D13 0.19810 0.00000 0.00000 0.00028 0.00028 0.19838 D14 -2.98382 0.00000 0.00000 0.00032 0.00032 -2.98351 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000613 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-1.178352D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.428 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1039 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3894 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3301 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0784 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0784 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3894 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.778 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.441 -DE/DX = 0.0 ! ! A3 A(2,1,9) 107.4173 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.9191 -DE/DX = 0.0 ! ! A5 A(5,1,9) 109.7743 -DE/DX = 0.0 ! ! A6 A(6,1,9) 109.4408 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.0625 -DE/DX = 0.0 ! ! A8 A(2,3,4) 110.4703 -DE/DX = 0.0 ! ! A9 A(2,3,7) 116.9232 -DE/DX = 0.0 ! ! A10 A(4,3,7) 132.5539 -DE/DX = 0.0 ! ! A11 A(3,4,8) 132.5476 -DE/DX = 0.0 ! ! A12 A(3,4,9) 110.4748 -DE/DX = 0.0 ! ! A13 A(8,4,9) 116.9247 -DE/DX = 0.0 ! ! A14 A(1,9,4) 104.0623 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 137.4581 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -100.5842 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 18.1433 -DE/DX = 0.0 ! ! D4 D(2,1,9,4) -18.1455 -DE/DX = 0.0 ! ! D5 D(5,1,9,4) -137.4626 -DE/DX = 0.0 ! ! D6 D(6,1,9,4) 100.5821 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -11.3437 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 170.9619 -DE/DX = 0.0 ! ! D9 D(2,3,4,8) -177.2073 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) -0.0041 -DE/DX = 0.0 ! ! D11 D(7,3,4,8) 0.0017 -DE/DX = 0.0 ! ! D12 D(7,3,4,9) 177.2049 -DE/DX = 0.0 ! ! D13 D(3,4,9,1) 11.3502 -DE/DX = 0.0 ! ! D14 D(8,4,9,1) -170.9604 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RB3LYP|6-31G(d)|C3H4O2|WL5015|12-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,1.137007,0.000182,0.093592|O,0.3 13586,1.15106,-0.097991|C,-0.981534,0.664886,0.031468|C,-0.981256,-0.6 65215,0.031503|H,1.949113,0.000283,-0.638507|H,1.534682,0.000233,1.123 391|H,-1.775047,1.39402,0.071865|H,-1.774551,-1.394598,0.071919|O,0.31 3977,-1.150942,-0.098015||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1 104791|RMSD=2.800e-009|RMSF=1.207e-005|ZeroPoint=0.0688632|Thermal=0.0 731145|Dipole=-0.2339088,-0.0000899,0.1521115|DipoleDeriv=1.0447495,0. 0000828,0.1421462,0.0000738,0.53423,0.0000354,0.2122254,0.0000448,0.73 10774,-0.9943951,-0.3633667,-0.0328352,0.1268527,-0.6374544,0.0899784, 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Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 13:08:54 2018.