Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6444. 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 ****************************************** %chk=H:\Exercise 2 TS comp\DioxoleB3LYPopt+freq.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) 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=101,11=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=101,11=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 -2.32198 0.94427 0. C -2.32204 2.28986 0. C -0.13336 1.61706 0.00007 H -3.05512 0.16715 -0.00011 H -3.0548 3.0673 0.00064 H 0.44455 1.61687 -0.93294 H 0.44418 1.61698 0.93335 O -1.00902 0.45037 0.00007 O -1.00888 2.78361 -0.00006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3456 estimate D2E/DX2 ! ! R2 R(1,4) 1.0684 estimate D2E/DX2 ! ! R3 R(1,8) 1.4028 estimate D2E/DX2 ! ! R4 R(2,5) 1.0683 estimate D2E/DX2 ! ! R5 R(2,9) 1.4029 estimate D2E/DX2 ! ! R6 R(3,6) 1.0975 estimate D2E/DX2 ! ! R7 R(3,7) 1.0975 estimate D2E/DX2 ! ! R8 R(3,8) 1.4587 estimate D2E/DX2 ! ! R9 R(3,9) 1.4586 estimate D2E/DX2 ! ! A1 A(2,1,4) 136.666 estimate D2E/DX2 ! ! A2 A(2,1,8) 110.6175 estimate D2E/DX2 ! ! A3 A(4,1,8) 112.7165 estimate D2E/DX2 ! ! A4 A(1,2,5) 136.6969 estimate D2E/DX2 ! ! A5 A(1,2,9) 110.6038 estimate D2E/DX2 ! ! A6 A(5,2,9) 112.6993 estimate D2E/DX2 ! ! A7 A(6,3,7) 116.4753 estimate D2E/DX2 ! ! A8 A(6,3,8) 108.4183 estimate D2E/DX2 ! ! A9 A(6,3,9) 108.4302 estimate D2E/DX2 ! ! A10 A(7,3,8) 108.4103 estimate D2E/DX2 ! ! A11 A(7,3,9) 108.4217 estimate D2E/DX2 ! ! A12 A(8,3,9) 106.221 estimate D2E/DX2 ! ! A13 A(1,8,3) 106.2749 estimate D2E/DX2 ! ! A14 A(2,9,3) 106.2828 estimate D2E/DX2 ! ! D1 D(4,1,2,5) 0.0588 estimate D2E/DX2 ! ! D2 D(4,1,2,9) -179.9887 estimate D2E/DX2 ! ! D3 D(8,1,2,5) -179.9471 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0055 estimate D2E/DX2 ! ! D5 D(2,1,8,3) -0.0018 estimate D2E/DX2 ! ! D6 D(4,1,8,3) 179.9938 estimate D2E/DX2 ! ! D7 D(1,2,9,3) -0.0067 estimate D2E/DX2 ! ! D8 D(5,2,9,3) 179.958 estimate D2E/DX2 ! ! D9 D(6,3,8,1) -116.3562 estimate D2E/DX2 ! ! D10 D(7,3,8,1) 116.3377 estimate D2E/DX2 ! ! D11 D(9,3,8,1) -0.0023 estimate D2E/DX2 ! ! D12 D(6,3,9,2) 116.3513 estimate D2E/DX2 ! ! D13 D(7,3,9,2) -116.327 estimate D2E/DX2 ! ! D14 D(8,3,9,2) 0.0054 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 -2.321981 0.944272 0.000000 2 6 0 -2.322038 2.289862 -0.000001 3 6 0 -0.133359 1.617059 0.000070 4 1 0 -3.055115 0.167148 -0.000113 5 1 0 -3.054803 3.067303 0.000637 6 1 0 0.444549 1.616869 -0.932936 7 1 0 0.444180 1.616976 0.933347 8 8 0 -1.009017 0.450367 0.000069 9 8 0 -1.008879 2.783608 -0.000058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345590 0.000000 3 C 2.289696 2.289755 0.000000 4 H 1.068367 2.245733 3.261733 0.000000 5 H 2.245949 1.068344 3.261601 2.900155 0.000000 6 H 2.996072 2.996213 1.097487 3.901217 3.901382 7 H 2.995883 2.995977 1.097523 3.901079 3.900805 8 O 1.402789 2.260037 1.458748 2.065606 3.321686 9 O 2.259954 1.402915 1.458551 3.321588 2.065500 6 7 8 9 6 H 0.000000 7 H 1.866283 0.000000 8 O 2.084246 2.084170 0.000000 9 O 2.084225 2.084144 2.333241 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 -1.005439 -0.672760 -0.000038 2 6 0 -1.005495 0.672830 -0.000039 3 6 0 1.183184 0.000025 0.000032 4 1 0 -1.738573 -1.449884 -0.000151 5 1 0 -1.738259 1.450271 0.000599 6 1 0 1.761092 -0.000165 -0.932974 7 1 0 1.760723 -0.000058 0.933309 8 8 0 0.307525 -1.166666 0.000031 9 8 0 0.307665 1.166575 -0.000096 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6856361 8.3678348 4.3918973 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.3557952056 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= 95 RedAO= T EigKep= 2.23D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 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=11363506. 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) = -267.112471137 A.U. after 12 cycles NFock= 12 Conv=0.99D-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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17392 -19.17391 -10.29630 -10.23721 -10.23641 Alpha occ. eigenvalues -- -1.09092 -1.00156 -0.76498 -0.64585 -0.61167 Alpha occ. eigenvalues -- -0.53315 -0.50088 -0.44601 -0.43598 -0.38870 Alpha occ. eigenvalues -- -0.35543 -0.34948 -0.34096 -0.19220 Alpha virt. eigenvalues -- 0.03626 0.10236 0.11400 0.12078 0.14630 Alpha virt. eigenvalues -- 0.15788 0.16656 0.17899 0.32284 0.38264 Alpha virt. eigenvalues -- 0.47917 0.51495 0.52237 0.53542 0.58083 Alpha virt. eigenvalues -- 0.59477 0.62246 0.67589 0.72945 0.80182 Alpha virt. eigenvalues -- 0.80232 0.82346 0.85521 0.88828 0.94930 Alpha virt. eigenvalues -- 0.98913 1.02184 1.04577 1.06752 1.12851 Alpha virt. eigenvalues -- 1.20102 1.32646 1.34757 1.35801 1.41146 Alpha virt. eigenvalues -- 1.52749 1.53956 1.66776 1.70330 1.78405 Alpha virt. eigenvalues -- 1.86515 1.88393 1.89533 1.90755 1.91666 Alpha virt. eigenvalues -- 1.93438 1.98993 2.03589 2.05386 2.07570 Alpha virt. eigenvalues -- 2.24727 2.36389 2.38557 2.41046 2.43607 Alpha virt. eigenvalues -- 2.44796 2.52312 2.54677 2.59019 2.70062 Alpha virt. eigenvalues -- 2.71048 2.73059 2.78703 2.81704 2.92365 Alpha virt. eigenvalues -- 2.98044 3.15299 3.25921 3.26637 3.36982 Alpha virt. eigenvalues -- 3.74541 3.93973 4.01477 4.23849 4.43154 Alpha virt. eigenvalues -- 4.64773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.760735 0.622034 -0.054393 0.385114 -0.038780 0.004875 2 C 0.622034 4.760808 -0.054406 -0.038793 0.385117 0.004869 3 C -0.054393 -0.054406 4.547762 0.006089 0.006089 0.370467 4 H 0.385114 -0.038793 0.006089 0.559294 0.000694 -0.000183 5 H -0.038780 0.385117 0.006089 0.000694 0.559272 -0.000184 6 H 0.004875 0.004869 0.370467 -0.000183 -0.000184 0.648645 7 H 0.004873 0.004881 0.370464 -0.000183 -0.000183 -0.063062 8 O 0.245903 -0.043265 0.252672 -0.036108 0.002643 -0.041274 9 O -0.043273 0.245874 0.252770 0.002644 -0.036112 -0.041284 7 8 9 1 C 0.004873 0.245903 -0.043273 2 C 0.004881 -0.043265 0.245874 3 C 0.370464 0.252672 0.252770 4 H -0.000183 -0.036108 0.002644 5 H -0.000183 0.002643 -0.036112 6 H -0.063062 -0.041274 -0.041284 7 H 0.648695 -0.041295 -0.041300 8 O -0.041295 8.201925 -0.038500 9 O -0.041300 -0.038500 8.201876 Mulliken charges: 1 1 C 0.112911 2 C 0.112881 3 C 0.302486 4 H 0.121433 5 H 0.121443 6 H 0.117131 7 H 0.117111 8 O -0.502701 9 O -0.502694 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.234344 2 C 0.234324 3 C 0.536728 8 O -0.502701 9 O -0.502694 Electronic spatial extent (au): = 302.7888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4415 Y= 0.0002 Z= 0.0005 Tot= 0.4415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1117 YY= -30.9071 ZZ= -29.2877 XY= -0.0006 XZ= -0.0011 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6571 YY= -3.1383 ZZ= -1.5188 XY= -0.0006 XZ= -0.0011 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5406 YYY= 0.0029 ZZZ= 0.0005 XYY= -6.8131 XXY= -0.0008 XXZ= 0.0007 XZZ= 3.9364 YZZ= -0.0005 YYZ= 0.0013 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.6673 YYYY= -158.8783 ZZZZ= -33.6861 XXXY= 0.0016 XXXZ= -0.0066 YYYX= -0.0041 YYYZ= 0.0031 ZZZX= -0.0008 ZZZY= 0.0004 XXYY= -47.7450 XXZZ= -36.4945 YYZZ= -33.0338 XXYZ= 0.0039 YYXZ= -0.0020 ZZXY= 0.0001 N-N= 1.753557952056D+02 E-N=-9.757279396607D+02 KE= 2.646238037832D+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 0.019242957 0.017197129 0.000005340 2 6 0.019365802 -0.017192997 0.000019815 3 6 -0.034218822 -0.000046081 0.000040631 4 1 -0.009920786 0.000057236 0.000005561 5 1 -0.009954668 -0.000068882 -0.000019745 6 1 0.005606460 0.000007689 0.005424397 7 1 0.005614440 0.000003931 -0.005446020 8 8 0.002147104 0.012653942 -0.000025958 9 8 0.002117512 -0.012611967 -0.000004021 ------------------------------------------------------------------- Cartesian Forces: Max 0.034218822 RMS 0.010810557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020572617 RMS 0.006457636 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 --- 0.01063 0.02021 0.02410 0.02641 0.07753 Eigenvalues --- 0.10077 0.11302 0.11675 0.16000 0.16000 Eigenvalues --- 0.22530 0.23576 0.33958 0.33962 0.35169 Eigenvalues --- 0.36253 0.37437 0.37440 0.42882 0.44654 Eigenvalues --- 0.53510 RFO step: Lambda=-5.38879177D-03 EMin= 1.06263300D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02589018 RMS(Int)= 0.00070729 Iteration 2 RMS(Cart)= 0.00067363 RMS(Int)= 0.00022336 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00022336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54280 -0.02057 0.00000 -0.03662 -0.03679 2.50601 R2 2.01892 0.00677 0.00000 0.01782 0.01782 2.03674 R3 2.65089 -0.00993 0.00000 -0.02181 -0.02187 2.62902 R4 2.01888 0.00678 0.00000 0.01785 0.01785 2.03672 R5 2.65113 -0.00994 0.00000 -0.02186 -0.02192 2.62921 R6 2.07395 -0.00166 0.00000 -0.00481 -0.00481 2.06914 R7 2.07402 -0.00168 0.00000 -0.00486 -0.00486 2.06916 R8 2.75664 -0.01437 0.00000 -0.03790 -0.03777 2.71887 R9 2.75626 -0.01434 0.00000 -0.03779 -0.03766 2.71860 A1 2.38527 -0.00847 0.00000 -0.04778 -0.04772 2.33755 A2 1.93064 0.00230 0.00000 0.00699 0.00688 1.93752 A3 1.96727 0.00618 0.00000 0.04079 0.04085 2.00812 A4 2.38581 -0.00852 0.00000 -0.04807 -0.04801 2.33780 A5 1.93040 0.00233 0.00000 0.00713 0.00702 1.93742 A6 1.96697 0.00620 0.00000 0.04094 0.04099 2.00797 A7 2.03288 -0.00756 0.00000 -0.07460 -0.07457 1.95830 A8 1.89226 0.00111 0.00000 0.01419 0.01365 1.90591 A9 1.89246 0.00110 0.00000 0.01406 0.01353 1.90599 A10 1.89212 0.00112 0.00000 0.01435 0.01381 1.90592 A11 1.89231 0.00112 0.00000 0.01428 0.01374 1.90606 A12 1.85391 0.00415 0.00000 0.02635 0.02613 1.88004 A13 1.85485 -0.00438 0.00000 -0.02019 -0.01997 1.83488 A14 1.85499 -0.00440 0.00000 -0.02029 -0.02006 1.83493 D1 0.00103 -0.00001 0.00000 -0.00029 -0.00029 0.00073 D2 -3.14139 0.00000 0.00000 0.00003 0.00003 -3.14137 D3 -3.14067 -0.00002 0.00000 -0.00059 -0.00059 -3.14126 D4 0.00010 -0.00001 0.00000 -0.00027 -0.00027 -0.00017 D5 -0.00003 0.00001 0.00000 0.00027 0.00027 0.00024 D6 3.14148 0.00000 0.00000 0.00004 0.00003 3.14152 D7 -0.00012 0.00000 0.00000 0.00015 0.00014 0.00003 D8 3.14086 0.00000 0.00000 0.00035 0.00036 3.14122 D9 -2.03080 -0.00397 0.00000 -0.03705 -0.03738 -2.06817 D10 2.03048 0.00398 0.00000 0.03703 0.03736 2.06783 D11 -0.00004 -0.00001 0.00000 -0.00017 -0.00018 -0.00022 D12 2.03071 0.00398 0.00000 0.03699 0.03731 2.06803 D13 -2.03029 -0.00399 0.00000 -0.03723 -0.03755 -2.06784 D14 0.00009 0.00001 0.00000 0.00002 0.00003 0.00012 Item Value Threshold Converged? Maximum Force 0.020573 0.000450 NO RMS Force 0.006458 0.000300 NO Maximum Displacement 0.074028 0.001800 NO RMS Displacement 0.026249 0.001200 NO Predicted change in Energy=-2.775598D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302799 0.954024 0.000114 2 6 0 -2.302770 2.280148 0.000048 3 6 0 -0.155498 1.617025 0.000127 4 1 0 -3.079009 0.206267 -0.000053 5 1 0 -3.078753 3.028130 0.000374 6 1 0 0.455258 1.616986 -0.908650 7 1 0 0.455107 1.616867 0.909016 8 8 0 -1.004098 0.455168 -0.000035 9 8 0 -1.003904 2.778854 0.000074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326124 0.000000 3 C 2.247325 2.247333 0.000000 4 H 1.077795 2.214391 3.246098 0.000000 5 H 2.214502 1.077788 3.246018 2.821863 0.000000 6 H 2.978632 2.978630 1.094942 3.912380 3.912402 7 H 2.978508 2.978599 1.094951 3.912310 3.912219 8 O 1.391216 2.239888 1.438762 2.089786 3.305197 9 O 2.239896 1.391316 1.438623 3.305187 2.089770 6 7 8 9 6 H 0.000000 7 H 1.817666 0.000000 8 O 2.074879 2.074897 0.000000 9 O 2.074817 2.074874 2.323686 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990345 -0.662840 0.000042 2 6 0 -0.990076 0.663284 -0.000024 3 6 0 1.157076 -0.000226 0.000055 4 1 0 -1.766689 -1.410456 -0.000125 5 1 0 -1.765924 1.411406 0.000303 6 1 0 1.767832 -0.000376 -0.908722 7 1 0 1.767681 -0.000494 0.908944 8 8 0 0.308266 -1.161930 -0.000107 9 8 0 0.308880 1.161756 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8824273 8.5064155 4.4732417 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.9722089601 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= 95 RedAO= T EigKep= 2.16D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\DioxoleB3LYPopt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000006 0.000098 Ang= -0.01 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=11363506. 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) = -267.115747279 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002693983 -0.006218231 -0.000020070 2 6 0.002756827 0.006243328 0.000026310 3 6 -0.009027301 -0.000035968 -0.000008403 4 1 -0.002082982 0.002287897 0.000006762 5 1 -0.002095880 -0.002297634 -0.000010421 6 1 0.003241635 -0.000001343 -0.000108674 7 1 0.003235391 0.000003374 0.000109919 8 8 0.000666660 0.005457492 0.000004096 9 8 0.000611667 -0.005438915 0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.009027301 RMS 0.003188100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003713306 RMS 0.001577531 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= -3.28D-03 DEPred=-2.78D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9529D-01 Trust test= 1.18D+00 RLast= 1.65D-01 DXMaxT set to 4.95D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01058 0.02036 0.02374 0.02618 0.07382 Eigenvalues --- 0.08546 0.11599 0.11953 0.13900 0.16000 Eigenvalues --- 0.22521 0.24419 0.33259 0.33960 0.34666 Eigenvalues --- 0.36271 0.37439 0.37968 0.42862 0.44490 Eigenvalues --- 0.57241 RFO step: Lambda=-3.85661934D-04 EMin= 1.05775443D-02 Quartic linear search produced a step of 0.24760. Iteration 1 RMS(Cart)= 0.01357105 RMS(Int)= 0.00018033 Iteration 2 RMS(Cart)= 0.00016101 RMS(Int)= 0.00007306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50601 0.00123 -0.00911 0.01019 0.00103 2.50704 R2 2.03674 -0.00009 0.00441 -0.00360 0.00081 2.03755 R3 2.62902 -0.00155 -0.00542 0.00009 -0.00535 2.62367 R4 2.03672 -0.00009 0.00442 -0.00360 0.00082 2.03754 R5 2.62921 -0.00158 -0.00543 0.00000 -0.00545 2.62376 R6 2.06914 0.00190 -0.00119 0.00786 0.00667 2.07581 R7 2.06916 0.00190 -0.00120 0.00786 0.00666 2.07582 R8 2.71887 -0.00298 -0.00935 -0.00390 -0.01321 2.70565 R9 2.71860 -0.00294 -0.00932 -0.00378 -0.01306 2.70554 A1 2.33755 -0.00260 -0.01182 -0.01306 -0.02486 2.31269 A2 1.93752 -0.00110 0.00170 -0.00544 -0.00378 1.93374 A3 2.00812 0.00370 0.01011 0.01850 0.02864 2.03676 A4 2.33780 -0.00262 -0.01189 -0.01314 -0.02501 2.31279 A5 1.93742 -0.00109 0.00174 -0.00545 -0.00375 1.93367 A6 2.00797 0.00371 0.01015 0.01859 0.02876 2.03673 A7 1.95830 -0.00261 -0.01846 -0.01587 -0.03430 1.92400 A8 1.90591 0.00075 0.00338 0.00568 0.00889 1.91480 A9 1.90599 0.00075 0.00335 0.00573 0.00890 1.91489 A10 1.90592 0.00075 0.00342 0.00562 0.00887 1.91479 A11 1.90606 0.00074 0.00340 0.00556 0.00879 1.91485 A12 1.88004 -0.00031 0.00647 -0.00643 -0.00004 1.88000 A13 1.83488 0.00125 -0.00494 0.00866 0.00379 1.83867 A14 1.83493 0.00125 -0.00497 0.00866 0.00377 1.83870 D1 0.00073 -0.00001 -0.00007 -0.00035 -0.00042 0.00031 D2 -3.14137 0.00000 0.00001 -0.00001 0.00000 -3.14137 D3 -3.14126 0.00000 -0.00015 -0.00001 -0.00015 -3.14141 D4 -0.00017 0.00000 -0.00007 0.00033 0.00027 0.00009 D5 0.00024 0.00000 0.00007 -0.00027 -0.00021 0.00003 D6 3.14152 0.00000 0.00001 -0.00001 0.00000 3.14152 D7 0.00003 0.00000 0.00004 -0.00024 -0.00021 -0.00018 D8 3.14122 0.00000 0.00009 0.00002 0.00012 3.14134 D9 -2.06817 -0.00113 -0.00925 -0.00620 -0.01557 -2.08374 D10 2.06783 0.00113 0.00925 0.00620 0.01556 2.08339 D11 -0.00022 0.00000 -0.00004 0.00012 0.00007 -0.00014 D12 2.06803 0.00113 0.00924 0.00635 0.01570 2.08373 D13 -2.06784 -0.00113 -0.00930 -0.00605 -0.01546 -2.08330 D14 0.00012 0.00000 0.00001 0.00007 0.00008 0.00020 Item Value Threshold Converged? Maximum Force 0.003713 0.000450 NO RMS Force 0.001578 0.000300 NO Maximum Displacement 0.035961 0.001800 NO RMS Displacement 0.013586 0.001200 NO Predicted change in Energy=-3.452279D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300737 0.953780 0.000060 2 6 0 -2.300681 2.280450 0.000159 3 6 0 -0.158306 1.616997 0.000100 4 1 0 -3.095625 0.225273 -0.000076 5 1 0 -3.095434 3.009100 0.000382 6 1 0 0.470003 1.616916 -0.900939 7 1 0 0.469774 1.616903 0.901300 8 8 0 -1.002817 0.460812 -0.000012 9 8 0 -1.002642 2.773236 0.000039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326670 0.000000 3 C 2.242736 2.242753 0.000000 4 H 1.078225 2.203562 3.250344 0.000000 5 H 2.203607 1.078222 3.250334 2.783827 0.000000 6 H 2.988067 2.988134 1.098472 3.932165 3.932288 7 H 2.987925 2.987937 1.098475 3.932071 3.931993 8 O 1.388385 2.235069 1.431769 2.106021 3.297396 9 O 2.235055 1.388432 1.431710 3.297377 2.106041 6 7 8 9 6 H 0.000000 7 H 1.802239 0.000000 8 O 2.077846 2.077843 0.000000 9 O 2.077864 2.077832 2.312425 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988778 -0.663316 -0.000014 2 6 0 -0.988783 0.663354 0.000086 3 6 0 1.153623 -0.000002 0.000026 4 1 0 -1.783633 -1.391859 -0.000150 5 1 0 -1.783568 1.391968 0.000308 6 1 0 1.781932 -0.000054 -0.901012 7 1 0 1.781703 -0.000067 0.901227 8 8 0 0.309165 -1.156225 -0.000085 9 8 0 0.309234 1.156200 -0.000034 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8754231 8.5850856 4.4908604 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3101122390 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= 95 RedAO= T EigKep= 2.19D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\DioxoleB3LYPopt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000007 -0.000110 Ang= -0.01 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=11363506. 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) = -267.116098730 A.U. after 10 cycles NFock= 10 Conv=0.83D-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 0.000336044 -0.002597586 0.000000903 2 6 0.000369745 0.002600660 0.000000350 3 6 -0.001406571 -0.000019264 0.000004096 4 1 0.000208267 0.000443665 0.000005842 5 1 0.000205231 -0.000446628 -0.000006277 6 1 0.000253806 0.000005377 -0.000466774 7 1 0.000257834 0.000000853 0.000467515 8 8 -0.000102200 0.000071652 -0.000008538 9 8 -0.000122155 -0.000058728 0.000002883 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600660 RMS 0.000789342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001911978 RMS 0.000417986 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= -3.51D-04 DEPred=-3.45D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.68D-02 DXNew= 8.3297D-01 2.3050D-01 Trust test= 1.02D+00 RLast= 7.68D-02 DXMaxT set to 4.95D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01057 0.02034 0.02353 0.02605 0.07285 Eigenvalues --- 0.08668 0.11652 0.12009 0.13426 0.16000 Eigenvalues --- 0.22526 0.24905 0.32430 0.33960 0.34693 Eigenvalues --- 0.36262 0.37439 0.38051 0.42843 0.44091 Eigenvalues --- 0.58644 RFO step: Lambda=-1.50996175D-05 EMin= 1.05666866D-02 Quartic linear search produced a step of 0.05262. Iteration 1 RMS(Cart)= 0.00110377 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50704 0.00191 0.00005 0.00344 0.00349 2.51053 R2 2.03755 -0.00045 0.00004 -0.00115 -0.00111 2.03644 R3 2.62367 -0.00060 -0.00028 -0.00130 -0.00158 2.62208 R4 2.03754 -0.00045 0.00004 -0.00115 -0.00111 2.03644 R5 2.62376 -0.00062 -0.00029 -0.00133 -0.00162 2.62213 R6 2.07581 0.00053 0.00035 0.00137 0.00172 2.07753 R7 2.07582 0.00053 0.00035 0.00138 0.00173 2.07754 R8 2.70565 -0.00013 -0.00070 -0.00046 -0.00115 2.70450 R9 2.70554 -0.00011 -0.00069 -0.00042 -0.00111 2.70443 A1 2.31269 -0.00014 -0.00131 -0.00082 -0.00213 2.31056 A2 1.93374 -0.00011 -0.00020 0.00026 0.00006 1.93380 A3 2.03676 0.00024 0.00151 0.00056 0.00207 2.03883 A4 2.31279 -0.00015 -0.00132 -0.00087 -0.00218 2.31061 A5 1.93367 -0.00010 -0.00020 0.00030 0.00010 1.93377 A6 2.03673 0.00024 0.00151 0.00056 0.00208 2.03880 A7 1.92400 0.00007 -0.00180 0.00072 -0.00109 1.92292 A8 1.91480 -0.00020 0.00047 -0.00087 -0.00040 1.91439 A9 1.91489 -0.00021 0.00047 -0.00096 -0.00049 1.91440 A10 1.91479 -0.00020 0.00047 -0.00086 -0.00040 1.91439 A11 1.91485 -0.00020 0.00046 -0.00087 -0.00041 1.91443 A12 1.88000 0.00074 0.00000 0.00287 0.00287 1.88287 A13 1.83867 -0.00027 0.00020 -0.00171 -0.00150 1.83716 A14 1.83870 -0.00027 0.00020 -0.00173 -0.00153 1.83718 D1 0.00031 0.00000 -0.00002 -0.00009 -0.00011 0.00021 D2 -3.14137 0.00000 0.00000 -0.00016 -0.00016 -3.14152 D3 -3.14141 0.00000 -0.00001 -0.00019 -0.00019 3.14158 D4 0.00009 -0.00001 0.00001 -0.00026 -0.00024 -0.00015 D5 0.00003 0.00001 -0.00001 0.00022 0.00021 0.00025 D6 3.14152 0.00000 0.00000 0.00014 0.00014 -3.14152 D7 -0.00018 0.00000 -0.00001 0.00017 0.00016 -0.00002 D8 3.14134 0.00000 0.00001 0.00012 0.00012 3.14146 D9 -2.08374 -0.00008 -0.00082 -0.00017 -0.00099 -2.08473 D10 2.08339 0.00008 0.00082 0.00005 0.00087 2.08426 D11 -0.00014 0.00000 0.00000 -0.00011 -0.00011 -0.00025 D12 2.08373 0.00009 0.00083 0.00008 0.00091 2.08464 D13 -2.08330 -0.00009 -0.00081 -0.00019 -0.00101 -2.08431 D14 0.00020 0.00000 0.00000 -0.00003 -0.00003 0.00017 Item Value Threshold Converged? Maximum Force 0.001912 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.003183 0.001800 NO RMS Displacement 0.001104 0.001200 YES Predicted change in Energy=-8.441486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299590 0.952856 0.000102 2 6 0 -2.299508 2.281374 0.000126 3 6 0 -0.159990 1.616982 0.000110 4 1 0 -3.095606 0.226453 0.000044 5 1 0 -3.095399 3.007910 0.000260 6 1 0 0.469319 1.617025 -0.901339 7 1 0 0.469112 1.616818 0.901712 8 8 0 -1.002492 0.460085 -0.000117 9 8 0 -1.002312 2.773963 0.000118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328517 0.000000 3 C 2.240301 2.240302 0.000000 4 H 1.077638 2.203740 3.248293 0.000000 5 H 2.203760 1.077635 3.248277 2.781457 0.000000 6 H 2.986733 2.986704 1.099382 3.931269 3.931241 7 H 2.986546 2.986595 1.099389 3.931073 3.931093 8 O 1.387547 2.235921 1.431160 2.106113 3.297222 9 O 2.235925 1.387574 1.431122 3.297224 2.106121 6 7 8 9 6 H 0.000000 7 H 1.803051 0.000000 8 O 2.077724 2.077726 0.000000 9 O 2.077698 2.077726 2.313878 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987862 -0.664197 0.000030 2 6 0 -0.987786 0.664320 0.000055 3 6 0 1.151734 -0.000062 0.000039 4 1 0 -1.783875 -1.390604 -0.000027 5 1 0 -1.783681 1.390853 0.000188 6 1 0 1.781044 -0.000016 -0.901410 7 1 0 1.780837 -0.000223 0.901641 8 8 0 0.309238 -1.156962 -0.000189 9 8 0 0.309407 1.156916 0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8908339 8.5737207 4.4918031 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3299384587 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= 95 RedAO= T EigKep= 2.20D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\DioxoleB3LYPopt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 -0.000001 0.000022 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=11363506. 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) = -267.116105874 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 -0.000092027 -0.000045519 -0.000012692 2 6 -0.000077537 0.000050723 0.000012964 3 6 0.000654548 -0.000010616 -0.000002887 4 1 -0.000019381 0.000049783 0.000001286 5 1 -0.000021621 -0.000050604 -0.000000931 6 1 -0.000042549 -0.000001869 -0.000036975 7 1 -0.000044297 0.000002307 0.000038327 8 8 -0.000169992 0.000166567 0.000004875 9 8 -0.000187145 -0.000160773 -0.000003965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654548 RMS 0.000146321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350260 RMS 0.000097584 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= -7.14D-06 DEPred=-8.44D-06 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 8.05D-03 DXNew= 8.3297D-01 2.4137D-02 Trust test= 8.46D-01 RLast= 8.05D-03 DXMaxT set to 4.95D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01056 0.02036 0.02352 0.02603 0.07265 Eigenvalues --- 0.08985 0.11673 0.12031 0.12431 0.16000 Eigenvalues --- 0.22526 0.27975 0.33695 0.33960 0.35170 Eigenvalues --- 0.36267 0.37439 0.37641 0.42842 0.45029 Eigenvalues --- 0.57604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.34208673D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86779 0.13221 Iteration 1 RMS(Cart)= 0.00036641 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51053 -0.00011 -0.00046 0.00035 -0.00012 2.51042 R2 2.03644 -0.00002 0.00015 -0.00022 -0.00007 2.03637 R3 2.62208 0.00006 0.00021 -0.00017 0.00003 2.62212 R4 2.03644 -0.00002 0.00015 -0.00022 -0.00007 2.03637 R5 2.62213 0.00005 0.00021 -0.00020 0.00001 2.62215 R6 2.07753 0.00001 -0.00023 0.00027 0.00004 2.07757 R7 2.07754 0.00001 -0.00023 0.00027 0.00004 2.07759 R8 2.70450 0.00012 0.00015 0.00014 0.00029 2.70479 R9 2.70443 0.00013 0.00015 0.00017 0.00032 2.70475 A1 2.31056 -0.00002 0.00028 -0.00043 -0.00015 2.31041 A2 1.93380 -0.00006 -0.00001 -0.00024 -0.00024 1.93355 A3 2.03883 0.00008 -0.00027 0.00067 0.00039 2.03922 A4 2.31061 -0.00002 0.00029 -0.00045 -0.00016 2.31044 A5 1.93377 -0.00006 -0.00001 -0.00023 -0.00024 1.93353 A6 2.03880 0.00008 -0.00027 0.00068 0.00040 2.03921 A7 1.92292 0.00005 0.00014 0.00062 0.00076 1.92368 A8 1.91439 0.00007 0.00005 0.00002 0.00007 1.91447 A9 1.91440 0.00008 0.00006 0.00003 0.00010 1.91450 A10 1.91439 0.00007 0.00005 0.00004 0.00009 1.91448 A11 1.91443 0.00007 0.00005 0.00000 0.00005 1.91449 A12 1.88287 -0.00035 -0.00038 -0.00074 -0.00112 1.88175 A13 1.83716 0.00023 0.00020 0.00060 0.00080 1.83797 A14 1.83718 0.00023 0.00020 0.00060 0.00080 1.83798 D1 0.00021 0.00000 0.00001 -0.00013 -0.00012 0.00009 D2 -3.14152 0.00000 0.00002 0.00002 0.00004 -3.14148 D3 3.14158 0.00000 0.00003 0.00002 0.00004 -3.14156 D4 -0.00015 0.00001 0.00003 0.00017 0.00020 0.00005 D5 0.00025 0.00000 -0.00003 -0.00012 -0.00014 0.00010 D6 -3.14152 0.00000 -0.00002 0.00001 -0.00001 -3.14154 D7 -0.00002 0.00000 -0.00002 -0.00015 -0.00017 -0.00018 D8 3.14146 0.00000 -0.00002 -0.00002 -0.00004 3.14142 D9 -2.08473 0.00008 0.00013 0.00041 0.00054 -2.08419 D10 2.08426 -0.00008 -0.00011 -0.00039 -0.00051 2.08375 D11 -0.00025 0.00000 0.00001 0.00002 0.00004 -0.00021 D12 2.08464 -0.00008 -0.00012 -0.00032 -0.00044 2.08420 D13 -2.08431 0.00008 0.00013 0.00047 0.00060 -2.08372 D14 0.00017 0.00000 0.00000 0.00007 0.00007 0.00024 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.001221 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-5.948512D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3285 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.0776 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3875 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0776 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3876 -DE/DX = 0.0001 ! ! R6 R(3,6) 1.0994 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0994 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4312 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.4311 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 132.3855 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.7984 -DE/DX = -0.0001 ! ! A3 A(4,1,8) 116.8161 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 132.3881 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.797 -DE/DX = -0.0001 ! ! A6 A(5,2,9) 116.8149 -DE/DX = 0.0001 ! ! A7 A(6,3,7) 110.1749 -DE/DX = 0.0001 ! ! A8 A(6,3,8) 109.6867 -DE/DX = 0.0001 ! ! A9 A(6,3,9) 109.6872 -DE/DX = 0.0001 ! ! A10 A(7,3,8) 109.6864 -DE/DX = 0.0001 ! ! A11 A(7,3,9) 109.689 -DE/DX = 0.0001 ! ! A12 A(8,3,9) 107.8804 -DE/DX = -0.0004 ! ! A13 A(1,8,3) 105.2618 -DE/DX = 0.0002 ! ! A14 A(2,9,3) 105.2624 -DE/DX = 0.0002 ! ! D1 D(4,1,2,5) 0.0119 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -179.9961 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) -180.0006 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0085 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) 0.0142 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) -179.9961 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) -0.001 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) 179.9924 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -119.4462 -DE/DX = 0.0001 ! ! D10 D(7,3,8,1) 119.4193 -DE/DX = -0.0001 ! ! D11 D(9,3,8,1) -0.0145 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 119.4411 -DE/DX = -0.0001 ! ! D13 D(7,3,9,2) -119.4224 -DE/DX = 0.0001 ! ! D14 D(8,3,9,2) 0.0097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299590 0.952856 0.000102 2 6 0 -2.299508 2.281374 0.000126 3 6 0 -0.159990 1.616982 0.000110 4 1 0 -3.095606 0.226453 0.000044 5 1 0 -3.095399 3.007910 0.000260 6 1 0 0.469319 1.617025 -0.901339 7 1 0 0.469112 1.616818 0.901712 8 8 0 -1.002492 0.460085 -0.000117 9 8 0 -1.002312 2.773963 0.000118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328517 0.000000 3 C 2.240301 2.240302 0.000000 4 H 1.077638 2.203740 3.248293 0.000000 5 H 2.203760 1.077635 3.248277 2.781457 0.000000 6 H 2.986733 2.986704 1.099382 3.931269 3.931241 7 H 2.986546 2.986595 1.099389 3.931073 3.931093 8 O 1.387547 2.235921 1.431160 2.106113 3.297222 9 O 2.235925 1.387574 1.431122 3.297224 2.106121 6 7 8 9 6 H 0.000000 7 H 1.803051 0.000000 8 O 2.077724 2.077726 0.000000 9 O 2.077698 2.077726 2.313878 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987862 -0.664197 0.000030 2 6 0 -0.987786 0.664320 0.000055 3 6 0 1.151734 -0.000062 0.000039 4 1 0 -1.783875 -1.390604 -0.000027 5 1 0 -1.783681 1.390853 0.000188 6 1 0 1.781044 -0.000016 -0.901410 7 1 0 1.780837 -0.000223 0.901641 8 8 0 0.309238 -1.156962 -0.000189 9 8 0 0.309407 1.156916 0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8908339 8.5737207 4.4918031 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17704 -19.17703 -10.29397 -10.23448 -10.23357 Alpha occ. eigenvalues -- -1.10762 -1.01372 -0.77019 -0.64959 -0.61415 Alpha occ. eigenvalues -- -0.53802 -0.50113 -0.45092 -0.44322 -0.38866 Alpha occ. eigenvalues -- -0.35748 -0.35354 -0.34757 -0.19221 Alpha virt. eigenvalues -- 0.04110 0.11124 0.11861 0.12967 0.14288 Alpha virt. eigenvalues -- 0.16607 0.16690 0.18939 0.32613 0.39110 Alpha virt. eigenvalues -- 0.48243 0.51763 0.52525 0.54587 0.58282 Alpha virt. eigenvalues -- 0.60356 0.62242 0.66472 0.72520 0.79719 Alpha virt. eigenvalues -- 0.80202 0.81668 0.85112 0.88835 0.95095 Alpha virt. eigenvalues -- 0.99854 1.02784 1.05407 1.06307 1.12001 Alpha virt. eigenvalues -- 1.20942 1.32561 1.33991 1.35143 1.40625 Alpha virt. eigenvalues -- 1.50418 1.53572 1.68590 1.69716 1.82585 Alpha virt. eigenvalues -- 1.86455 1.87633 1.88383 1.91815 1.92493 Alpha virt. eigenvalues -- 1.94137 2.04573 2.05813 2.08083 2.08164 Alpha virt. eigenvalues -- 2.24473 2.38303 2.38679 2.44022 2.46357 Alpha virt. eigenvalues -- 2.47873 2.52778 2.53169 2.62044 2.69439 Alpha virt. eigenvalues -- 2.72691 2.74105 2.81542 2.81994 2.94320 Alpha virt. eigenvalues -- 2.99683 3.14752 3.23181 3.25974 3.39609 Alpha virt. eigenvalues -- 3.71794 3.94752 4.06278 4.25140 4.43804 Alpha virt. eigenvalues -- 4.60842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.754409 0.635102 -0.058643 0.384050 -0.040611 0.005077 2 C 0.635102 4.754435 -0.058644 -0.040612 0.384049 0.005072 3 C -0.058643 -0.058644 4.529842 0.006078 0.006078 0.371816 4 H 0.384050 -0.040612 0.006078 0.559508 0.000866 -0.000168 5 H -0.040611 0.384049 0.006078 0.000866 0.559506 -0.000168 6 H 0.005077 0.005072 0.371816 -0.000168 -0.000168 0.670259 7 H 0.005073 0.005079 0.371801 -0.000168 -0.000168 -0.074726 8 O 0.250276 -0.046081 0.263304 -0.033621 0.002767 -0.042055 9 O -0.046079 0.250270 0.263318 0.002767 -0.033621 -0.042055 7 8 9 1 C 0.005073 0.250276 -0.046079 2 C 0.005079 -0.046081 0.250270 3 C 0.371801 0.263304 0.263318 4 H -0.000168 -0.033621 0.002767 5 H -0.000168 0.002767 -0.033621 6 H -0.074726 -0.042055 -0.042055 7 H 0.670314 -0.042068 -0.042071 8 O -0.042068 8.179337 -0.039751 9 O -0.042071 -0.039751 8.179327 Mulliken charges: 1 1 C 0.111347 2 C 0.111332 3 C 0.305049 4 H 0.121301 5 H 0.121301 6 H 0.106949 7 H 0.106934 8 O -0.492107 9 O -0.492104 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.232647 2 C 0.232632 3 C 0.518932 8 O -0.492107 9 O -0.492104 Electronic spatial extent (au): = 298.1472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5762 Y= 0.0000 Z= 0.0003 Tot= 0.5762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1066 YY= -30.9505 ZZ= -29.4147 XY= -0.0005 XZ= -0.0002 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7173 YY= -3.1266 ZZ= -1.5908 XY= -0.0005 XZ= -0.0002 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6166 YYY= 0.0013 ZZZ= -0.0008 XYY= -6.2965 XXY= -0.0010 XXZ= -0.0002 XZZ= 3.4796 YZZ= -0.0003 YYZ= 0.0004 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.7376 YYYY= -156.1528 ZZZZ= -33.6899 XXXY= 0.0013 XXXZ= -0.0008 YYYX= -0.0016 YYYZ= -0.0048 ZZZX= 0.0016 ZZZY= -0.0050 XXYY= -47.3125 XXZZ= -36.7334 YYZZ= -32.2556 XXYZ= -0.0008 YYXZ= 0.0003 ZZXY= 0.0002 N-N= 1.773299384587D+02 E-N=-9.796851184652D+02 KE= 2.647849789147D+02 1|1| IMPERIAL COLLEGE-CHWS-115|FOpt|RB3LYP|6-31G(d,p)|C3H4O2|SJ1815|14 -Dec-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||Title Card Required||0,1|C,-2.2995899477,0.9528564398,0. 0001016012|C,-2.2995078795,2.2813737909,0.0001257415|C,-0.1599904981,1 .6169820123,0.0001100905|H,-3.095606232,0.2264530105,0.000044305|H,-3. 0953992932,3.0079099529,0.0002595327|H,0.4693190431,1.6170254219,-0.90 13387798|H,0.4691120386,1.6168184612,0.901711863|O,-1.0024918262,0.460 0854447,-0.0001172969|O,-1.002312095,2.7739633358,0.0001179428||Versio n=EM64W-G09RevD.01|State=1-A|HF=-267.1161059|RMSD=7.249e-009|RMSF=1.46 3e-004|Dipole=-0.2266863,0.0000151,0.0001017|Quadrupole=3.5072274,-2.3 245163,-1.1827111,-0.0003983,-0.0001375,-0.0001961|PG=C01 [X(C3H4O2)]| |@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 14:22:37 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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: "H:\Exercise 2 TS comp\DioxoleB3LYPopt+freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2995899477,0.9528564398,0.0001016012 C,0,-2.2995078795,2.2813737909,0.0001257415 C,0,-0.1599904981,1.6169820123,0.0001100905 H,0,-3.095606232,0.2264530105,0.000044305 H,0,-3.0953992932,3.0079099529,0.0002595327 H,0,0.4693190431,1.6170254219,-0.9013387798 H,0,0.4691120386,1.6168184612,0.901711863 O,0,-1.0024918262,0.4600854447,-0.0001172969 O,0,-1.002312095,2.7739633358,0.0001179428 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3285 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0776 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3875 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0776 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3876 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0994 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0994 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4312 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4311 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 132.3855 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.7984 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 116.8161 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 132.3881 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 110.797 calculate D2E/DX2 analytically ! ! A6 A(5,2,9) 116.8149 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 110.1749 calculate D2E/DX2 analytically ! ! A8 A(6,3,8) 109.6867 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 109.6872 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 109.6864 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 109.689 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 107.8804 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 105.2618 calculate D2E/DX2 analytically ! ! A14 A(2,9,3) 105.2624 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.0119 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -179.9961 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) 179.9994 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0085 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,3) 0.0142 calculate D2E/DX2 analytically ! ! D6 D(4,1,8,3) -179.9961 calculate D2E/DX2 analytically ! ! D7 D(1,2,9,3) -0.001 calculate D2E/DX2 analytically ! ! D8 D(5,2,9,3) 179.9924 calculate D2E/DX2 analytically ! ! D9 D(6,3,8,1) -119.4462 calculate D2E/DX2 analytically ! ! D10 D(7,3,8,1) 119.4193 calculate D2E/DX2 analytically ! ! D11 D(9,3,8,1) -0.0145 calculate D2E/DX2 analytically ! ! D12 D(6,3,9,2) 119.4411 calculate D2E/DX2 analytically ! ! D13 D(7,3,9,2) -119.4224 calculate D2E/DX2 analytically ! ! D14 D(8,3,9,2) 0.0097 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 -2.299590 0.952856 0.000102 2 6 0 -2.299508 2.281374 0.000126 3 6 0 -0.159990 1.616982 0.000110 4 1 0 -3.095606 0.226453 0.000044 5 1 0 -3.095399 3.007910 0.000260 6 1 0 0.469319 1.617025 -0.901339 7 1 0 0.469112 1.616818 0.901712 8 8 0 -1.002492 0.460085 -0.000117 9 8 0 -1.002312 2.773963 0.000118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328517 0.000000 3 C 2.240301 2.240302 0.000000 4 H 1.077638 2.203740 3.248293 0.000000 5 H 2.203760 1.077635 3.248277 2.781457 0.000000 6 H 2.986733 2.986704 1.099382 3.931269 3.931241 7 H 2.986546 2.986595 1.099389 3.931073 3.931093 8 O 1.387547 2.235921 1.431160 2.106113 3.297222 9 O 2.235925 1.387574 1.431122 3.297224 2.106121 6 7 8 9 6 H 0.000000 7 H 1.803051 0.000000 8 O 2.077724 2.077726 0.000000 9 O 2.077698 2.077726 2.313878 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987862 -0.664197 0.000030 2 6 0 -0.987786 0.664320 0.000055 3 6 0 1.151734 -0.000062 0.000039 4 1 0 -1.783875 -1.390604 -0.000027 5 1 0 -1.783681 1.390853 0.000188 6 1 0 1.781044 -0.000016 -0.901410 7 1 0 1.780837 -0.000223 0.901641 8 8 0 0.309238 -1.156962 -0.000189 9 8 0 0.309407 1.156916 0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8908339 8.5737207 4.4918031 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3299384587 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= 95 RedAO= T EigKep= 2.20D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\DioxoleB3LYPopt+freq.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=11363506. 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) = -267.116105874 A.U. after 1 cycles NFock= 1 Conv=0.43D-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 95 NBasis= 95 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 95 NOA= 19 NOB= 19 NVA= 76 NVB= 76 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=11316890. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.81D-15 3.33D-09 XBig12= 4.68D+01 5.52D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.81D-15 3.33D-09 XBig12= 1.27D+01 9.58D-01. 27 vectors produced by pass 2 Test12= 4.81D-15 3.33D-09 XBig12= 9.73D-02 9.75D-02. 27 vectors produced by pass 3 Test12= 4.81D-15 3.33D-09 XBig12= 1.96D-04 3.57D-03. 27 vectors produced by pass 4 Test12= 4.81D-15 3.33D-09 XBig12= 4.71D-07 1.61D-04. 23 vectors produced by pass 5 Test12= 4.81D-15 3.33D-09 XBig12= 3.96D-10 3.97D-06. 3 vectors produced by pass 6 Test12= 4.81D-15 3.33D-09 XBig12= 3.03D-13 1.37D-07. 1 vectors produced by pass 7 Test12= 4.81D-15 3.33D-09 XBig12= 2.52D-16 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-15 Solved reduced A of dimension 162 with 30 vectors. Isotropic polarizability for W= 0.000000 33.61 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17704 -19.17703 -10.29397 -10.23448 -10.23357 Alpha occ. eigenvalues -- -1.10762 -1.01372 -0.77019 -0.64959 -0.61415 Alpha occ. eigenvalues -- -0.53802 -0.50113 -0.45092 -0.44322 -0.38866 Alpha occ. eigenvalues -- -0.35748 -0.35354 -0.34757 -0.19221 Alpha virt. eigenvalues -- 0.04110 0.11124 0.11861 0.12967 0.14288 Alpha virt. eigenvalues -- 0.16607 0.16690 0.18939 0.32613 0.39110 Alpha virt. eigenvalues -- 0.48243 0.51763 0.52525 0.54587 0.58282 Alpha virt. eigenvalues -- 0.60356 0.62242 0.66472 0.72520 0.79719 Alpha virt. eigenvalues -- 0.80202 0.81668 0.85112 0.88835 0.95095 Alpha virt. eigenvalues -- 0.99854 1.02784 1.05407 1.06307 1.12001 Alpha virt. eigenvalues -- 1.20942 1.32561 1.33991 1.35143 1.40625 Alpha virt. eigenvalues -- 1.50418 1.53572 1.68590 1.69716 1.82585 Alpha virt. eigenvalues -- 1.86455 1.87633 1.88383 1.91815 1.92493 Alpha virt. eigenvalues -- 1.94137 2.04573 2.05813 2.08083 2.08164 Alpha virt. eigenvalues -- 2.24473 2.38303 2.38679 2.44022 2.46357 Alpha virt. eigenvalues -- 2.47873 2.52778 2.53169 2.62044 2.69439 Alpha virt. eigenvalues -- 2.72691 2.74105 2.81542 2.81994 2.94320 Alpha virt. eigenvalues -- 2.99683 3.14752 3.23181 3.25974 3.39609 Alpha virt. eigenvalues -- 3.71794 3.94752 4.06278 4.25140 4.43804 Alpha virt. eigenvalues -- 4.60842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.754410 0.635102 -0.058643 0.384050 -0.040611 0.005077 2 C 0.635102 4.754435 -0.058644 -0.040612 0.384049 0.005072 3 C -0.058643 -0.058644 4.529842 0.006078 0.006078 0.371816 4 H 0.384050 -0.040612 0.006078 0.559508 0.000866 -0.000168 5 H -0.040611 0.384049 0.006078 0.000866 0.559506 -0.000168 6 H 0.005077 0.005072 0.371816 -0.000168 -0.000168 0.670259 7 H 0.005073 0.005079 0.371801 -0.000168 -0.000168 -0.074726 8 O 0.250276 -0.046081 0.263304 -0.033621 0.002767 -0.042055 9 O -0.046079 0.250270 0.263318 0.002767 -0.033621 -0.042055 7 8 9 1 C 0.005073 0.250276 -0.046079 2 C 0.005079 -0.046081 0.250270 3 C 0.371801 0.263304 0.263318 4 H -0.000168 -0.033621 0.002767 5 H -0.000168 0.002767 -0.033621 6 H -0.074726 -0.042055 -0.042055 7 H 0.670314 -0.042068 -0.042071 8 O -0.042068 8.179337 -0.039751 9 O -0.042071 -0.039751 8.179327 Mulliken charges: 1 1 C 0.111346 2 C 0.111332 3 C 0.305049 4 H 0.121301 5 H 0.121301 6 H 0.106949 7 H 0.106934 8 O -0.492107 9 O -0.492104 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.232647 2 C 0.232632 3 C 0.518932 8 O -0.492107 9 O -0.492104 APT charges: 1 1 C 0.239308 2 C 0.239272 3 C 0.771589 4 H 0.084096 5 H 0.084101 6 H -0.078836 7 H -0.078872 8 O -0.630327 9 O -0.630331 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323404 2 C 0.323373 3 C 0.613881 8 O -0.630327 9 O -0.630331 Electronic spatial extent (au): = 298.1472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5762 Y= 0.0000 Z= 0.0003 Tot= 0.5762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1066 YY= -30.9505 ZZ= -29.4147 XY= -0.0005 XZ= -0.0002 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7173 YY= -3.1266 ZZ= -1.5908 XY= -0.0005 XZ= -0.0002 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6166 YYY= 0.0014 ZZZ= -0.0008 XYY= -6.2965 XXY= -0.0010 XXZ= -0.0002 XZZ= 3.4796 YZZ= -0.0003 YYZ= 0.0004 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.7376 YYYY= -156.1528 ZZZZ= -33.6899 XXXY= 0.0013 XXXZ= -0.0008 YYYX= -0.0016 YYYZ= -0.0048 ZZZX= 0.0016 ZZZY= -0.0050 XXYY= -47.3125 XXZZ= -36.7334 YYZZ= -32.2556 XXYZ= -0.0008 YYXZ= 0.0003 ZZXY= 0.0002 N-N= 1.773299384587D+02 E-N=-9.796851195831D+02 KE= 2.647849794414D+02 Exact polarizability: 40.727 0.000 37.916 0.000 0.000 22.186 Approx polarizability: 52.365 0.001 69.606 -0.001 0.000 30.545 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 --- -110.1539 -15.1247 -1.0209 -0.0017 -0.0015 -0.0012 Low frequencies --- 9.9128 515.0192 714.6069 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2619818 3.9508106 24.1848382 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 -- -110.1392 515.0192 714.6069 Red. masses -- 2.7283 4.5283 1.1934 Frc consts -- 0.0195 0.7077 0.3591 IR Inten -- 9.4209 0.0000 53.8817 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.34 0.00 0.00 0.09 2 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 0.19 0.00 0.00 0.00 0.00 0.00 -0.02 4 1 0.00 0.00 0.20 0.00 0.00 0.59 0.00 0.00 -0.70 5 1 0.00 0.00 0.20 0.00 0.00 -0.59 0.00 0.00 -0.70 6 1 0.40 0.00 0.48 0.00 0.08 0.00 0.02 0.00 -0.01 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 -- 725.6644 785.5164 887.6031 Red. masses -- 8.0811 1.2627 9.0772 Frc consts -- 2.5072 0.4591 4.2135 IR Inten -- 3.8661 0.0000 8.5122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.02 0.00 0.00 0.00 -0.11 0.22 0.34 0.00 2 6 -0.17 -0.02 0.00 0.00 0.00 0.11 -0.22 0.34 0.00 3 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 4 1 0.18 -0.35 0.00 0.00 0.00 0.70 0.29 0.30 0.00 5 1 0.18 0.35 0.00 0.00 0.00 -0.70 -0.29 0.30 0.00 6 1 0.31 0.00 0.02 0.00 0.01 0.00 0.00 0.04 0.00 7 1 0.31 0.00 -0.02 0.00 -0.01 0.00 0.00 0.04 0.00 8 8 0.02 0.45 0.00 0.00 0.00 -0.01 0.29 -0.15 0.00 9 8 0.01 -0.45 0.00 0.00 0.00 0.01 -0.29 -0.15 0.00 7 8 9 A A A Frequencies -- 941.8372 1013.0232 1017.2106 Red. masses -- 3.4083 5.4332 5.6867 Frc consts -- 1.7813 3.2851 3.4669 IR Inten -- 105.3245 12.3553 9.1108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.00 0.34 0.04 0.00 -0.24 -0.01 0.00 2 6 0.06 0.05 0.00 -0.35 0.04 0.00 -0.23 0.01 0.00 3 6 0.00 0.31 0.00 0.00 0.19 0.00 0.49 0.00 0.00 4 1 -0.34 0.36 0.00 0.49 -0.13 0.00 -0.29 0.03 0.00 5 1 0.34 0.36 0.00 -0.49 -0.13 0.00 -0.29 -0.02 0.00 6 1 0.00 0.40 0.00 0.00 -0.24 0.00 0.46 0.00 -0.01 7 1 0.00 0.40 0.00 0.00 -0.24 0.00 0.46 0.00 0.01 8 8 0.02 -0.20 0.00 -0.20 -0.08 0.00 -0.02 -0.16 0.00 9 8 -0.02 -0.20 0.00 0.20 -0.07 0.00 -0.02 0.16 0.00 10 11 12 A A A Frequencies -- 1127.6829 1147.7486 1198.0171 Red. masses -- 1.6878 1.4932 1.0374 Frc consts -- 1.2646 1.1589 0.8772 IR Inten -- 34.3556 10.4034 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 4 1 -0.36 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 5 1 -0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 6 1 0.07 0.00 -0.01 -0.65 0.00 -0.25 0.00 0.71 0.00 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 -- 1211.7708 1309.9979 1464.2993 Red. masses -- 2.4927 1.2750 1.3772 Frc consts -- 2.1566 1.2891 1.7398 IR Inten -- 184.1453 1.9177 8.3425 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.00 -0.08 0.06 0.00 0.06 -0.04 0.00 2 6 0.12 0.01 0.00 0.08 0.06 0.00 -0.06 -0.04 0.00 3 6 0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 4 1 0.51 -0.42 0.00 0.41 -0.47 0.00 -0.12 0.17 0.00 5 1 0.51 0.42 0.00 -0.41 -0.47 0.00 0.12 0.17 0.00 6 1 0.08 0.00 -0.02 0.00 0.31 0.00 0.00 0.66 0.00 7 1 0.08 0.00 0.02 0.00 0.31 0.00 0.00 0.66 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 -- 1566.8166 1710.5287 2999.7001 Red. masses -- 1.1000 5.9089 1.0534 Frc consts -- 1.5910 10.1863 5.5846 IR Inten -- 8.7827 34.1668 104.4911 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.07 0.46 0.00 0.00 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 -0.09 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 4 1 0.01 0.00 0.00 0.52 -0.04 0.00 -0.01 0.00 0.00 5 1 0.01 0.00 0.00 0.52 0.04 0.00 -0.01 0.00 0.00 6 1 0.56 0.00 0.42 -0.03 0.00 0.01 -0.38 0.00 0.59 7 1 0.56 0.00 -0.42 -0.03 0.00 -0.01 -0.38 0.00 -0.59 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 -- 3037.6177 3295.4341 3321.4311 Red. masses -- 1.1191 1.0882 1.1134 Frc consts -- 6.0838 6.9631 7.2372 IR Inten -- 79.9264 2.4092 1.0442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 2 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.52 0.47 0.00 0.51 0.48 0.00 5 1 0.00 0.00 0.00 -0.52 0.47 0.00 0.52 -0.48 0.00 6 1 -0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.01 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 -- 202.98897 210.49685 401.78547 X 0.00028 1.00000 0.00002 Y 1.00000 -0.00028 -0.00008 Z 0.00008 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42669 0.41147 0.21557 Rotational constants (GHZ): 8.89083 8.57372 4.49180 1 imaginary frequencies ignored. Zero-point vibrational energy 179389.2 (Joules/Mol) 42.87504 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 741.00 1028.16 1044.07 1130.18 1277.06 (Kelvin) 1355.09 1457.51 1463.54 1622.48 1651.35 1723.68 1743.47 1884.79 2106.80 2254.30 2461.07 4315.89 4370.45 4741.39 4778.79 Zero-point correction= 0.068326 (Hartree/Particle) Thermal correction to Energy= 0.071934 Thermal correction to Enthalpy= 0.072878 Thermal correction to Gibbs Free Energy= 0.041907 Sum of electronic and zero-point Energies= -267.047780 Sum of electronic and thermal Energies= -267.044172 Sum of electronic and thermal Enthalpies= -267.043228 Sum of electronic and thermal Free Energies= -267.074199 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.139 12.345 65.184 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.355 Vibrational 43.362 6.384 2.090 Vibration 1 0.870 1.217 0.622 Q Log10(Q) Ln(Q) Total Bot 0.529831D-19 -19.275863 -44.384314 Total V=0 0.141815D+13 12.151721 27.980372 Vib (Bot) 0.470208D-31 -31.327710 -72.134719 Vib (Bot) 1 0.314842D+00 -0.501907 -1.155683 Vib (V=0) 0.125856D+01 0.099873 0.229967 Vib (V=0) 1 0.109087D+01 0.037772 0.086974 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.469032D+05 4.671203 10.755841 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092108 -0.000045510 -0.000012692 2 6 -0.000077479 0.000050826 0.000012963 3 6 0.000654589 -0.000010550 -0.000002887 4 1 -0.000019417 0.000049744 0.000001286 5 1 -0.000021620 -0.000050622 -0.000000932 6 1 -0.000042574 -0.000001881 -0.000036951 7 1 -0.000044322 0.000002295 0.000038302 8 8 -0.000169886 0.000166536 0.000004875 9 8 -0.000187182 -0.000160838 -0.000003965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654589 RMS 0.000146328 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000350255 RMS 0.000097585 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00138 0.01149 0.02178 0.03453 0.08378 Eigenvalues --- 0.09195 0.10343 0.10440 0.11435 0.12057 Eigenvalues --- 0.20472 0.26042 0.26526 0.29554 0.31588 Eigenvalues --- 0.34191 0.38153 0.38380 0.39210 0.42869 Eigenvalues --- 0.59224 Eigenvalue 1 is -1.38D-03 should be greater than 0.000000 Eigenvector: D13 D10 D12 D9 D14 1 -0.36927 0.36926 -0.36926 0.36924 -0.36916 D11 D7 D5 D8 D6 1 0.36915 0.23245 -0.23243 0.18197 -0.18196 Angle between quadratic step and forces= 35.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035776 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51053 -0.00011 0.00000 -0.00012 -0.00012 2.51042 R2 2.03644 -0.00002 0.00000 -0.00006 -0.00006 2.03638 R3 2.62208 0.00006 0.00000 -0.00004 -0.00004 2.62205 R4 2.03644 -0.00002 0.00000 -0.00005 -0.00005 2.03638 R5 2.62213 0.00005 0.00000 -0.00009 -0.00009 2.62205 R6 2.07753 0.00001 0.00000 -0.00007 -0.00007 2.07746 R7 2.07754 0.00001 0.00000 -0.00005 -0.00005 2.07749 R8 2.70450 0.00012 0.00000 0.00041 0.00041 2.70491 R9 2.70443 0.00013 0.00000 0.00048 0.00048 2.70491 A1 2.31056 -0.00002 0.00000 -0.00020 -0.00020 2.31036 A2 1.93380 -0.00006 0.00000 -0.00020 -0.00020 1.93360 A3 2.03883 0.00008 0.00000 0.00040 0.00040 2.03923 A4 2.31061 -0.00002 0.00000 -0.00025 -0.00025 2.31036 A5 1.93377 -0.00006 0.00000 -0.00017 -0.00017 1.93360 A6 2.03880 0.00008 0.00000 0.00042 0.00042 2.03923 A7 1.92292 0.00005 0.00000 0.00099 0.00099 1.92390 A8 1.91439 0.00007 0.00000 0.00003 0.00003 1.91443 A9 1.91440 0.00008 0.00000 0.00003 0.00003 1.91443 A10 1.91439 0.00007 0.00000 0.00004 0.00004 1.91443 A11 1.91443 0.00007 0.00000 -0.00001 -0.00001 1.91443 A12 1.88287 -0.00035 0.00000 -0.00112 -0.00112 1.88175 A13 1.83716 0.00023 0.00000 0.00075 0.00075 1.83792 A14 1.83718 0.00023 0.00000 0.00074 0.00074 1.83792 D1 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D2 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14153 D3 3.14158 0.00000 0.00000 -0.00006 -0.00006 3.14153 D4 -0.00015 0.00001 0.00000 0.00015 0.00015 0.00000 D5 0.00025 0.00000 0.00000 0.00001 0.00001 0.00026 D6 -3.14152 0.00000 0.00000 0.00013 0.00013 -3.14139 D7 -0.00002 0.00000 0.00000 -0.00024 -0.00024 -0.00026 D8 3.14146 0.00000 0.00000 -0.00007 -0.00007 3.14139 D9 -2.08473 0.00008 0.00000 0.00046 0.00046 -2.08427 D10 2.08426 -0.00008 0.00000 -0.00080 -0.00080 2.08346 D11 -0.00025 0.00000 0.00000 -0.00015 -0.00015 -0.00041 D12 2.08464 -0.00008 0.00000 -0.00037 -0.00037 2.08427 D13 -2.08431 0.00008 0.00000 0.00086 0.00086 -2.08346 D14 0.00017 0.00000 0.00000 0.00024 0.00024 0.00041 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.001295 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-6.063061D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3285 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.0776 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3875 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0776 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3876 -DE/DX = 0.0001 ! ! R6 R(3,6) 1.0994 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0994 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4312 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.4311 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 132.3855 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.7984 -DE/DX = -0.0001 ! ! A3 A(4,1,8) 116.8161 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 132.3881 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.797 -DE/DX = -0.0001 ! ! A6 A(5,2,9) 116.8149 -DE/DX = 0.0001 ! ! A7 A(6,3,7) 110.1749 -DE/DX = 0.0001 ! ! A8 A(6,3,8) 109.6867 -DE/DX = 0.0001 ! ! A9 A(6,3,9) 109.6872 -DE/DX = 0.0001 ! ! A10 A(7,3,8) 109.6864 -DE/DX = 0.0001 ! ! A11 A(7,3,9) 109.689 -DE/DX = 0.0001 ! ! A12 A(8,3,9) 107.8804 -DE/DX = -0.0004 ! ! A13 A(1,8,3) 105.2618 -DE/DX = 0.0002 ! ! A14 A(2,9,3) 105.2624 -DE/DX = 0.0002 ! ! D1 D(4,1,2,5) 0.0119 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -179.9961 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 179.9994 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0085 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) 0.0142 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) -179.9961 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) -0.001 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) 179.9924 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -119.4462 -DE/DX = 0.0001 ! ! D10 D(7,3,8,1) 119.4193 -DE/DX = -0.0001 ! ! D11 D(9,3,8,1) -0.0145 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 119.4411 -DE/DX = -0.0001 ! ! D13 D(7,3,9,2) -119.4224 -DE/DX = 0.0001 ! ! 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17,-0.00000087,0.03096123,0.35498350,0.00000563,0.00000206,0.01712827, 0.00000238,-0.00000427,-0.02645227,-0.00000716,0.00000607,-0.07617911, 0.00000011,-0.00000067,0.00846954,0.00000201,0.00000162,-0.00146132,0. 01604408,-0.01775664,0.01287092,-0.01605099,0.01775923,0.01287286,0.00 000097,-0.00000622,-0.00596841,0.00000299,-0.00000119,0.05871953||0.00 009211,0.00004551,0.00001269,0.00007748,-0.00005083,-0.00001296,-0.000 65459,0.00001055,0.00000289,0.00001942,-0.00004974,-0.00000129,0.00002 162,0.00005062,0.00000093,0.00004257,0.00000188,0.00003695,0.00004432, -0.00000230,-0.00003830,0.00016989,-0.00016654,-0.00000487,0.00018718, 0.00016084,0.00000397|||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 14:23:38 2017.