Entering Gaussian System, Link 0=g09 Input=/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/ester-b3lyp-with-freq-fixed.com Output=/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/ester-b3lyp-with-freq-fixed.log Initial command: /home/vvv900/gaussian/g09d01/g09/l1.exe "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3971.inp" -scrdir="/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/" Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /home/vvv900/gaussian/g09d01/g09/l1.exe PID= 3974. 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: ES64L-G09RevD.01 24-Apr-2013 9-Sep-2014 ****************************************** ------------------------ # opt freq rb3lyp/6-311g ------------------------ 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 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=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 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=3/3(-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 -1.80852 -0.5407 0.00068 H -2.52204 0.02599 -0.59766 H -1.71909 -1.54887 -0.39107 H -2.19698 -0.57867 1.01918 C 1.92071 -0.14765 0.00159 H 2.0715 0.46364 -0.88564 H 2.06599 0.46348 0.88985 H 2.58533 -1.00359 0.0037 C -0.48579 0.16527 -0.00194 O -0.32267 1.38724 -0.0001 O 0.56763 -0.72331 -0.00244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 estimate D2E/DX2 ! ! R2 R(1,3) 1.0853 estimate D2E/DX2 ! ! R3 R(1,4) 1.0907 estimate D2E/DX2 ! ! R4 R(1,9) 1.4993 estimate D2E/DX2 ! ! R5 R(5,6) 1.0879 estimate D2E/DX2 ! ! R6 R(5,7) 1.0879 estimate D2E/DX2 ! ! R7 R(5,8) 1.0837 estimate D2E/DX2 ! ! R8 R(5,11) 1.4704 estimate D2E/DX2 ! ! R9 R(9,10) 1.2328 estimate D2E/DX2 ! ! R10 R(9,11) 1.3781 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.7989 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.3097 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.3732 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.5162 estimate D2E/DX2 ! ! A5 A(3,1,9) 111.3499 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4034 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.3724 estimate D2E/DX2 ! ! A8 A(6,5,8) 111.1234 estimate D2E/DX2 ! ! A9 A(6,5,11) 110.1987 estimate D2E/DX2 ! ! A10 A(7,5,8) 111.1123 estimate D2E/DX2 ! ! A11 A(7,5,11) 110.1836 estimate D2E/DX2 ! ! A12 A(8,5,11) 104.7822 estimate D2E/DX2 ! ! A13 A(1,9,10) 125.6925 estimate D2E/DX2 ! ! A14 A(1,9,11) 111.762 estimate D2E/DX2 ! ! A15 A(10,9,11) 122.5451 estimate D2E/DX2 ! ! A16 A(5,11,9) 116.8046 estimate D2E/DX2 ! ! D1 D(2,1,9,10) 35.8016 estimate D2E/DX2 ! ! D2 D(2,1,9,11) -144.3938 estimate D2E/DX2 ! ! D3 D(3,1,9,10) 157.3322 estimate D2E/DX2 ! ! D4 D(3,1,9,11) -22.8632 estimate D2E/DX2 ! ! D5 D(4,1,9,10) -81.4719 estimate D2E/DX2 ! ! D6 D(4,1,9,11) 98.3327 estimate D2E/DX2 ! ! D7 D(6,5,11,9) -60.5579 estimate D2E/DX2 ! ! D8 D(7,5,11,9) 60.2265 estimate D2E/DX2 ! ! D9 D(8,5,11,9) 179.8238 estimate D2E/DX2 ! ! D10 D(1,9,11,5) -179.714 estimate D2E/DX2 ! ! D11 D(10,9,11,5) 0.0978 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 -1.808523 -0.540702 0.000682 2 1 0 -2.522044 0.025989 -0.597665 3 1 0 -1.719092 -1.548872 -0.391072 4 1 0 -2.196975 -0.578670 1.019182 5 6 0 1.920707 -0.147652 0.001588 6 1 0 2.071500 0.463637 -0.885644 7 1 0 2.065992 0.463481 0.889848 8 1 0 2.585329 -1.003587 0.003695 9 6 0 -0.485786 0.165268 -0.001943 10 8 0 -0.322672 1.387239 -0.000100 11 8 0 0.567629 -0.723308 -0.002439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090078 0.000000 3 H 1.085300 1.779776 0.000000 4 H 1.090724 1.756553 1.777213 0.000000 5 C 3.749886 4.486345 3.919916 4.263400 0.000000 6 H 4.104735 4.623323 4.320114 4.789013 1.087931 7 H 4.100106 4.842950 4.474057 4.390409 1.087932 8 H 4.418168 5.244704 4.356744 4.907362 1.083675 9 C 1.499344 2.126177 2.147264 2.127042 2.426755 10 O 2.434073 2.654679 3.274691 2.901163 2.718206 11 O 2.383160 3.234474 2.462049 2.950876 1.470448 6 7 8 9 10 6 H 0.000000 7 H 1.775501 0.000000 8 H 1.791003 1.790884 0.000000 9 C 2.722070 2.719521 3.286031 0.000000 10 O 2.714643 2.711282 3.764643 1.232811 0.000000 11 O 2.109625 2.109440 2.037083 1.378133 2.290644 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.808701 -0.540208 -0.000678 2 1 0 -2.521776 0.026471 -0.599570 3 1 0 -1.719258 -1.548500 -0.392117 4 1 0 -2.197726 -0.577827 1.017617 5 6 0 1.920607 -0.147914 0.002192 6 1 0 2.072016 0.463110 -0.885118 7 1 0 2.065524 0.463424 0.890371 8 1 0 2.585054 -1.003984 0.004893 9 6 0 -0.485820 0.165493 -0.002756 10 8 0 -0.322459 1.387432 -0.001145 11 8 0 0.567415 -0.723297 -0.002433 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0256808 4.0089094 2.9697953 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9360417850 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.31D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=7020835. 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) = -268.373948974 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0029 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17031 -19.11846 -10.31976 -10.23139 -10.18742 Alpha occ. eigenvalues -- -1.11116 -1.02691 -0.77958 -0.71539 -0.57189 Alpha occ. eigenvalues -- -0.50455 -0.49190 -0.47607 -0.44448 -0.42844 Alpha occ. eigenvalues -- -0.41117 -0.37789 -0.35826 -0.30656 -0.28037 Alpha virt. eigenvalues -- -0.01049 0.04594 0.05763 0.09646 0.09991 Alpha virt. eigenvalues -- 0.10954 0.11465 0.12412 0.19539 0.24422 Alpha virt. eigenvalues -- 0.26316 0.30478 0.31369 0.32238 0.37895 Alpha virt. eigenvalues -- 0.40760 0.45221 0.47071 0.48811 0.53520 Alpha virt. eigenvalues -- 0.56005 0.56277 0.57100 0.57448 0.58969 Alpha virt. eigenvalues -- 0.61821 0.68158 0.76491 0.80207 0.84628 Alpha virt. eigenvalues -- 0.85732 0.94716 0.97051 1.02550 1.15855 Alpha virt. eigenvalues -- 1.55210 1.58207 2.18860 2.20017 2.21551 Alpha virt. eigenvalues -- 2.22210 2.23289 2.24340 2.52212 2.66774 Alpha virt. eigenvalues -- 2.76104 2.82140 2.84385 2.89138 2.92719 Alpha virt. eigenvalues -- 2.96519 3.06361 4.78548 4.79083 4.87245 Alpha virt. eigenvalues -- 4.90456 4.92367 5.07056 23.26026 23.33929 Alpha virt. eigenvalues -- 23.48034 49.80669 49.86906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565977 0.368799 0.337946 0.366116 0.009481 -0.000023 2 H 0.368799 0.491787 -0.023966 -0.021617 -0.000466 0.000122 3 H 0.337946 -0.023966 0.503359 -0.019123 -0.000150 -0.000050 4 H 0.366116 -0.021617 -0.019123 0.484844 -0.000422 -0.000034 5 C 0.009481 -0.000466 -0.000150 -0.000422 5.036920 0.374339 6 H -0.000023 0.000122 -0.000050 -0.000034 0.374339 0.527862 7 H -0.000226 -0.000048 0.000145 0.000061 0.373772 -0.037022 8 H -0.000093 0.000009 -0.000220 0.000009 0.372066 -0.030140 9 C 0.167606 -0.041364 -0.026726 -0.033324 -0.046319 -0.007139 10 O -0.097619 0.005453 0.004255 0.001377 0.005714 0.007628 11 O -0.126627 0.004819 0.013749 0.002540 0.149931 -0.033607 7 8 9 10 11 1 C -0.000226 -0.000093 0.167606 -0.097619 -0.126627 2 H -0.000048 0.000009 -0.041364 0.005453 0.004819 3 H 0.000145 -0.000220 -0.026726 0.004255 0.013749 4 H 0.000061 0.000009 -0.033324 0.001377 0.002540 5 C 0.373772 0.372066 -0.046319 0.005714 0.149931 6 H -0.037022 -0.030140 -0.007139 0.007628 -0.033607 7 H 0.528968 -0.030342 -0.006537 0.007921 -0.034370 8 H -0.030342 0.515017 0.006700 0.000786 -0.027439 9 C -0.006537 0.006700 4.783451 0.538168 0.183562 10 O 0.007921 0.000786 0.538168 8.025115 -0.111575 11 O -0.034370 -0.027439 0.183562 -0.111575 8.443729 Mulliken charges: 1 1 C -0.591337 2 H 0.216472 3 H 0.210781 4 H 0.219573 5 C -0.274865 6 H 0.198064 7 H 0.197677 8 H 0.193647 9 C 0.481924 10 O -0.387223 11 O -0.464713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055489 5 C 0.314522 9 C 0.481924 10 O -0.387223 11 O -0.464713 Electronic spatial extent (au): = 440.8378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4247 Y= -1.7070 Z= 0.0739 Tot= 1.7605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2056 YY= -36.3984 ZZ= -29.4909 XY= 1.7539 XZ= -0.1274 YZ= -0.0201 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4927 YY= -6.7001 ZZ= 0.2074 XY= 1.7539 XZ= -0.1274 YZ= -0.0201 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.2000 YYY= -5.6835 ZZZ= 0.7503 XYY= 1.9394 XXY= -1.7448 XXZ= 0.1349 XZZ= 0.0108 YZZ= 1.3692 YYZ= -0.4690 XYZ= 0.2623 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -359.2993 YYYY= -149.1896 ZZZZ= -40.1795 XXXY= -7.6535 XXXZ= 0.2478 YYYX= 0.8243 YYYZ= 1.1757 ZZZX= -1.6980 ZZZY= -0.4937 XXYY= -85.3505 XXZZ= -68.0576 YYZZ= -30.0279 XXYZ= -1.1744 YYXZ= 0.7268 ZZXY= 0.7184 N-N= 1.789360417850D+02 E-N=-9.868388416373D+02 KE= 2.675940019458D+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 -0.001184327 0.002304718 -0.001694047 2 1 0.001244743 -0.000019444 0.000629080 3 1 0.000289958 -0.000965488 0.001363062 4 1 -0.000042961 -0.001604008 0.000751675 5 6 -0.000004446 -0.000118314 0.000468325 6 1 -0.000143016 -0.000015684 -0.000029381 7 1 0.000046467 0.000031058 -0.000002286 8 1 -0.000016189 0.000007332 -0.000017773 9 6 -0.000145918 0.000699715 -0.002319312 10 8 0.000222612 -0.000286275 0.000700294 11 8 -0.000266923 -0.000033612 0.000150363 ------------------------------------------------------------------- Cartesian Forces: Max 0.002319312 RMS 0.000860043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001368860 RMS 0.000548660 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 --- 0.00760 0.00775 0.01060 0.01981 0.07248 Eigenvalues --- 0.07598 0.10069 0.10570 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.25000 0.32446 0.34729 0.34804 Eigenvalues --- 0.35053 0.35053 0.35361 0.35554 0.35687 Eigenvalues --- 0.49445 0.89925 RFO step: Lambda=-2.24837326D-04 EMin= 7.59893715D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02643549 RMS(Int)= 0.00052613 Iteration 2 RMS(Cart)= 0.00081758 RMS(Int)= 0.00028069 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00028069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05995 -0.00117 0.00000 -0.00337 -0.00337 2.05658 R2 2.05092 0.00043 0.00000 0.00122 0.00122 2.05214 R3 2.06117 0.00077 0.00000 0.00222 0.00222 2.06339 R4 2.83335 -0.00013 0.00000 -0.00041 -0.00041 2.83295 R5 2.05589 0.00000 0.00000 -0.00001 -0.00001 2.05588 R6 2.05589 0.00002 0.00000 0.00007 0.00007 2.05596 R7 2.04785 -0.00002 0.00000 -0.00005 -0.00005 2.04780 R8 2.77874 -0.00014 0.00000 -0.00039 -0.00039 2.77835 R9 2.32967 -0.00025 0.00000 -0.00028 -0.00028 2.32939 R10 2.60429 -0.00022 0.00000 -0.00045 -0.00045 2.60385 A1 1.91635 0.00096 0.00000 0.00910 0.00910 1.92546 A2 1.87291 0.00056 0.00000 0.00662 0.00662 1.87953 A3 1.90892 -0.00073 0.00000 -0.00144 -0.00144 1.90748 A4 1.91142 -0.00137 0.00000 -0.01453 -0.01454 1.89687 A5 1.94342 -0.00011 0.00000 -0.00219 -0.00220 1.94122 A6 1.90945 0.00072 0.00000 0.00276 0.00275 1.91219 A7 1.90891 0.00003 0.00000 0.00005 0.00005 1.90896 A8 1.93947 0.00006 0.00000 0.00026 0.00026 1.93973 A9 1.92333 -0.00026 0.00000 -0.00172 -0.00172 1.92161 A10 1.93927 0.00002 0.00000 0.00035 0.00035 1.93962 A11 1.92307 0.00012 0.00000 0.00082 0.00082 1.92388 A12 1.82879 0.00003 0.00000 0.00024 0.00024 1.82903 A13 2.19375 0.00067 0.00000 0.00261 0.00163 2.19538 A14 1.95062 -0.00076 0.00000 -0.00310 -0.00409 1.94653 A15 2.13882 0.00008 0.00000 0.00024 -0.00074 2.13808 A16 2.03863 -0.00004 0.00000 -0.00014 -0.00014 2.03848 D1 0.62486 0.00044 0.00000 0.03897 0.03897 0.66382 D2 -2.52015 -0.00044 0.00000 -0.04225 -0.04224 -2.56239 D3 2.74596 0.00108 0.00000 0.04801 0.04800 2.79396 D4 -0.39904 0.00020 0.00000 -0.03321 -0.03321 -0.43225 D5 -1.42195 -0.00023 0.00000 0.03021 0.03021 -1.39174 D6 1.71623 -0.00111 0.00000 -0.05100 -0.05100 1.66523 D7 -1.05694 0.00002 0.00000 0.00235 0.00235 -1.05459 D8 1.05115 -0.00003 0.00000 0.00182 0.00182 1.05297 D9 3.13852 0.00007 0.00000 0.00278 0.00278 3.14130 D10 -3.13660 0.00080 0.00000 0.05794 0.05787 -3.07873 D11 0.00171 -0.00005 0.00000 -0.02030 -0.02023 -0.01852 Item Value Threshold Converged? Maximum Force 0.001369 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.088268 0.001800 NO RMS Displacement 0.026523 0.001200 NO Predicted change in Energy=-1.136358D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.807634 -0.538189 -0.000202 2 1 0 -2.539653 0.027673 -0.573212 3 1 0 -1.726368 -1.549760 -0.386724 4 1 0 -2.159305 -0.585527 1.032433 5 6 0 1.918031 -0.148515 0.007875 6 1 0 2.087587 0.469775 -0.871073 7 1 0 2.045450 0.455255 0.903923 8 1 0 2.581200 -1.005500 0.016669 9 6 0 -0.486705 0.169052 -0.048652 10 8 0 -0.321126 1.390051 -0.014025 11 8 0 0.564588 -0.721491 -0.030880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088297 0.000000 3 H 1.085946 1.784518 0.000000 4 H 1.091901 1.760333 1.769516 0.000000 5 C 3.745997 4.498850 3.924391 4.226744 0.000000 6 H 4.116693 4.657846 4.342738 4.772116 1.087926 7 H 4.080518 4.836106 4.462339 4.333555 1.087969 8 H 4.413675 5.257236 4.360514 4.866265 1.083648 9 C 1.499130 2.123616 2.146013 2.129724 2.426273 10 O 2.434750 2.662823 3.279649 2.894284 2.716889 11 O 2.379492 3.239086 2.461938 2.927237 1.470242 6 7 8 9 10 6 H 0.000000 7 H 1.775556 0.000000 8 H 1.791138 1.791104 0.000000 9 C 2.719153 2.720500 3.285708 0.000000 10 O 2.717230 2.705023 3.763389 1.232661 0.000000 11 O 2.108213 2.109867 2.037067 1.377897 2.289843 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.806982 -0.539939 0.012710 2 1 0 -2.539887 0.027500 -0.557601 3 1 0 -1.726047 -1.550327 -0.376961 4 1 0 -2.157239 -0.590449 1.045675 5 6 0 1.918616 -0.149561 0.016894 6 1 0 2.086858 0.471402 -0.860422 7 1 0 2.047137 0.451539 0.914579 8 1 0 2.581961 -1.006438 0.022211 9 6 0 -0.486256 0.167704 -0.035410 10 8 0 -0.320864 1.388625 0.002663 11 8 0 0.565232 -0.722682 -0.021744 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0065127 4.0179070 2.9739486 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9945629443 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.34D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001081 -0.000323 0.000139 Ang= -0.13 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=7020835. 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) = -268.373831714 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0029 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 -0.000603055 0.000855988 -0.003652787 2 1 -0.000142727 -0.000334233 0.000173542 3 1 -0.000167569 -0.000310679 0.000181396 4 1 0.000795554 -0.000094478 0.000205867 5 6 0.000020571 -0.000078407 -0.000327199 6 1 0.000168071 0.000016214 0.000056994 7 1 -0.000140672 -0.000003932 0.000038836 8 1 0.000008220 0.000011866 -0.000048316 9 6 -0.000039545 0.000110524 0.008387603 10 8 -0.000108622 0.000066394 -0.003092904 11 8 0.000209775 -0.000239256 -0.001923033 ------------------------------------------------------------------- Cartesian Forces: Max 0.008387603 RMS 0.001735194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001783646 RMS 0.000735696 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.17D-04 DEPred=-1.14D-04 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.20D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00759 0.00772 0.01869 0.04320 0.05997 Eigenvalues --- 0.07530 0.10073 0.10572 0.15766 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16603 0.24684 Eigenvalues --- 0.24956 0.25006 0.32438 0.34167 0.34755 Eigenvalues --- 0.35053 0.35053 0.35332 0.35554 0.35685 Eigenvalues --- 0.49475 0.89904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.42683933D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.32842 0.67158 Iteration 1 RMS(Cart)= 0.01365045 RMS(Int)= 0.00019655 Iteration 2 RMS(Cart)= 0.00029441 RMS(Int)= 0.00001913 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05658 -0.00017 0.00226 -0.00344 -0.00118 2.05540 R2 2.05214 0.00022 -0.00082 0.00139 0.00057 2.05271 R3 2.06339 -0.00006 -0.00149 0.00211 0.00062 2.06401 R4 2.83295 -0.00005 0.00027 -0.00044 -0.00017 2.83277 R5 2.05588 -0.00001 0.00001 -0.00002 -0.00001 2.05587 R6 2.05596 0.00002 -0.00005 0.00008 0.00004 2.05600 R7 2.04780 -0.00001 0.00003 -0.00006 -0.00002 2.04777 R8 2.77835 0.00003 0.00026 -0.00035 -0.00009 2.77826 R9 2.32939 -0.00004 0.00019 -0.00029 -0.00010 2.32929 R10 2.60385 0.00035 0.00030 -0.00020 0.00010 2.60395 A1 1.92546 -0.00021 -0.00611 0.00920 0.00309 1.92854 A2 1.87953 0.00031 -0.00444 0.00724 0.00280 1.88233 A3 1.90748 0.00080 0.00097 0.00072 0.00169 1.90917 A4 1.89687 -0.00003 0.00977 -0.01523 -0.00546 1.89141 A5 1.94122 0.00036 0.00148 -0.00147 0.00000 1.94123 A6 1.91219 -0.00125 -0.00184 -0.00028 -0.00212 1.91007 A7 1.90896 -0.00002 -0.00003 -0.00001 -0.00004 1.90892 A8 1.93973 -0.00009 -0.00018 0.00012 -0.00006 1.93968 A9 1.92161 0.00031 0.00116 -0.00102 0.00013 1.92174 A10 1.93962 0.00006 -0.00023 0.00042 0.00019 1.93981 A11 1.92388 -0.00028 -0.00055 0.00020 -0.00035 1.92353 A12 1.82903 0.00002 -0.00016 0.00028 0.00012 1.82915 A13 2.19538 0.00011 -0.00109 0.00288 0.00184 2.19721 A14 1.94653 0.00001 0.00275 -0.00279 0.00000 1.94653 A15 2.13808 0.00010 0.00050 0.00063 0.00117 2.13925 A16 2.03848 0.00015 0.00010 0.00006 0.00016 2.03864 D1 0.66382 -0.00167 -0.02617 -0.01035 -0.03654 0.62729 D2 -2.56239 0.00124 0.02837 -0.00098 0.02740 -2.53499 D3 2.79396 -0.00116 -0.03224 0.00075 -0.03150 2.76246 D4 -0.43225 0.00175 0.02230 0.01011 0.03244 -0.39981 D5 -1.39174 -0.00178 -0.02029 -0.01938 -0.03968 -1.43142 D6 1.66523 0.00113 0.03425 -0.01001 0.02425 1.68949 D7 -1.05459 0.00003 -0.00158 0.00244 0.00087 -1.05372 D8 1.05297 0.00002 -0.00122 0.00190 0.00068 1.05365 D9 3.14130 -0.00004 -0.00187 0.00267 0.00080 -3.14109 D10 -3.07873 -0.00150 -0.03887 0.01217 -0.02665 -3.10538 D11 -0.01852 0.00129 0.01358 0.02131 0.03485 0.01633 Item Value Threshold Converged? Maximum Force 0.001784 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.048364 0.001800 NO RMS Displacement 0.013658 0.001200 NO Predicted change in Energy=-1.884833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.808243 -0.537230 -0.000170 2 1 0 -2.530128 0.026882 -0.586422 3 1 0 -1.718203 -1.550707 -0.380553 4 1 0 -2.176452 -0.586507 1.026941 5 6 0 1.918190 -0.148890 0.006069 6 1 0 2.078447 0.473464 -0.871748 7 1 0 2.055652 0.450641 0.903501 8 1 0 2.580910 -1.006248 0.003458 9 6 0 -0.486930 0.170392 -0.023059 10 8 0 -0.321221 1.391810 -0.021676 11 8 0 0.564043 -0.720784 -0.020208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087672 0.000000 3 H 1.086248 1.786166 0.000000 4 H 1.092229 1.761894 1.766554 0.000000 5 C 3.746618 4.491043 3.916366 4.242614 0.000000 6 H 4.109441 4.638945 4.330484 4.778360 1.087920 7 H 4.089278 4.840333 4.460513 4.359084 1.087988 8 H 4.414142 5.247668 4.350434 4.884280 1.083636 9 C 1.499039 2.124295 2.146163 2.128351 2.426394 10 O 2.435753 2.657299 3.277005 2.907786 2.718361 11 O 2.379461 3.233186 2.455049 2.936811 1.470193 6 7 8 9 10 6 H 0.000000 7 H 1.775541 0.000000 8 H 1.791089 1.791228 0.000000 9 C 2.719060 2.720621 3.285852 0.000000 10 O 2.706361 2.718690 3.764794 1.232609 0.000000 11 O 2.108262 2.109591 2.037106 1.377950 2.290578 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.807231 -0.540254 0.005400 2 1 0 -2.529891 0.028345 -0.575536 3 1 0 -1.716987 -1.550481 -0.383487 4 1 0 -2.174563 -0.598277 1.032369 5 6 0 1.919006 -0.150044 0.011800 6 1 0 2.078216 0.479684 -0.860934 7 1 0 2.056905 0.442063 0.914081 8 1 0 2.582163 -1.007005 0.001499 9 6 0 -0.486301 0.168220 -0.012684 10 8 0 -0.321217 1.389670 -0.001263 11 8 0 0.565131 -0.722402 -0.018123 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9994607 4.0176332 2.9724250 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9789929935 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.31D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000846 0.000136 -0.000062 Ang= -0.10 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=7020835. 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) = -268.374016216 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0029 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 -0.000071054 0.000162943 -0.000086760 2 1 -0.000130350 -0.000077074 0.000082733 3 1 0.000014776 0.000065442 -0.000130417 4 1 0.000044407 0.000015170 0.000028782 5 6 -0.000014642 -0.000013999 -0.000300088 6 1 0.000092978 0.000018329 0.000036094 7 1 -0.000021879 -0.000019642 0.000032578 8 1 0.000010793 0.000009609 0.000016955 9 6 -0.000109266 0.000083502 -0.000134374 10 8 -0.000028479 -0.000172712 0.000032169 11 8 0.000212716 -0.000071567 0.000422328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422328 RMS 0.000122349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257519 RMS 0.000102198 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.85D-04 DEPred=-1.88D-04 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 9.10D-02 DXNew= 2.5227D-01 2.7300D-01 Trust test= 9.79D-01 RLast= 9.10D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00733 0.00761 0.02084 0.04413 0.05845 Eigenvalues --- 0.07512 0.10077 0.10583 0.15922 0.16000 Eigenvalues --- 0.16000 0.16000 0.16172 0.16757 0.24875 Eigenvalues --- 0.25001 0.25098 0.32451 0.34063 0.34756 Eigenvalues --- 0.35053 0.35053 0.35333 0.35554 0.35695 Eigenvalues --- 0.49543 0.89867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.23380934D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88778 0.03480 0.07741 Iteration 1 RMS(Cart)= 0.00474299 RMS(Int)= 0.00001528 Iteration 2 RMS(Cart)= 0.00001647 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05540 0.00000 0.00039 -0.00052 -0.00013 2.05528 R2 2.05271 -0.00001 -0.00016 0.00019 0.00003 2.05274 R3 2.06401 0.00001 -0.00024 0.00034 0.00010 2.06412 R4 2.83277 0.00005 0.00005 0.00007 0.00012 2.83289 R5 2.05587 0.00000 0.00000 -0.00001 -0.00001 2.05586 R6 2.05600 0.00002 -0.00001 0.00005 0.00004 2.05604 R7 2.04777 0.00000 0.00001 -0.00002 -0.00001 2.04776 R8 2.77826 0.00006 0.00004 0.00010 0.00014 2.77840 R9 2.32929 -0.00018 0.00003 -0.00022 -0.00019 2.32911 R10 2.60395 0.00025 0.00002 0.00044 0.00046 2.60441 A1 1.92854 -0.00009 -0.00105 0.00090 -0.00015 1.92839 A2 1.88233 -0.00007 -0.00083 0.00077 -0.00005 1.88228 A3 1.90917 0.00026 -0.00008 0.00165 0.00158 1.91075 A4 1.89141 0.00009 0.00174 -0.00189 -0.00015 1.89127 A5 1.94123 -0.00010 0.00017 -0.00076 -0.00059 1.94063 A6 1.91007 -0.00009 0.00003 -0.00068 -0.00065 1.90942 A7 1.90892 -0.00003 0.00000 -0.00010 -0.00010 1.90882 A8 1.93968 -0.00003 -0.00001 -0.00007 -0.00008 1.93959 A9 1.92174 0.00018 0.00012 0.00095 0.00107 1.92281 A10 1.93981 -0.00003 -0.00005 -0.00025 -0.00030 1.93951 A11 1.92353 -0.00010 -0.00002 -0.00057 -0.00060 1.92294 A12 1.82915 0.00001 -0.00003 0.00006 0.00003 1.82918 A13 2.19721 -0.00009 -0.00033 0.00005 -0.00025 2.19696 A14 1.94653 0.00017 0.00032 0.00017 0.00051 1.94704 A15 2.13925 -0.00008 -0.00007 -0.00024 -0.00029 2.13896 A16 2.03864 0.00009 -0.00001 0.00035 0.00035 2.03899 D1 0.62729 -0.00003 0.00108 -0.00841 -0.00733 0.61996 D2 -2.53499 -0.00009 0.00020 -0.00917 -0.00897 -2.54396 D3 2.76246 -0.00003 -0.00018 -0.00666 -0.00684 2.75563 D4 -0.39981 -0.00009 -0.00107 -0.00741 -0.00848 -0.40829 D5 -1.43142 -0.00005 0.00211 -0.00992 -0.00781 -1.43923 D6 1.68949 -0.00011 0.00123 -0.01068 -0.00945 1.68004 D7 -1.05372 0.00001 -0.00028 0.00092 0.00065 -1.05308 D8 1.05365 0.00004 -0.00022 0.00104 0.00082 1.05447 D9 -3.14109 -0.00004 -0.00030 0.00049 0.00018 -3.14091 D10 -3.10538 -0.00012 -0.00149 -0.00394 -0.00542 -3.11081 D11 0.01633 -0.00018 -0.00234 -0.00466 -0.00700 0.00932 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.012590 0.001800 NO RMS Displacement 0.004744 0.001200 NO Predicted change in Energy=-3.331083D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.808758 -0.536886 -0.001175 2 1 0 -2.532623 0.029691 -0.582461 3 1 0 -1.719103 -1.548272 -0.387216 4 1 0 -2.174334 -0.592046 1.026635 5 6 0 1.918534 -0.148853 0.006134 6 1 0 2.078761 0.468738 -0.875040 7 1 0 2.056736 0.455460 0.900266 8 1 0 2.581160 -1.006277 0.007970 9 6 0 -0.487138 0.170347 -0.022366 10 8 0 -0.321381 1.391660 -0.021533 11 8 0 0.564212 -0.720737 -0.015084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087605 0.000000 3 H 1.086262 1.786030 0.000000 4 H 1.092283 1.761850 1.766515 0.000000 5 C 3.747443 4.493453 3.917333 4.241393 0.000000 6 H 4.109468 4.641469 4.327826 4.778122 1.087915 7 H 4.091380 4.841691 4.464248 4.360641 1.088010 8 H 4.414951 5.250963 4.352263 4.880983 1.083630 9 C 1.499102 2.125441 2.145811 2.127975 2.426923 10 O 2.435569 2.656914 3.275752 2.909842 2.718669 11 O 2.380123 3.236580 2.456996 2.932811 1.470268 6 7 8 9 10 6 H 0.000000 7 H 1.775493 0.000000 8 H 1.791028 1.791058 0.000000 9 C 2.720281 2.720998 3.286307 0.000000 10 O 2.709417 2.716914 3.765065 1.232510 0.000000 11 O 2.109084 2.109249 2.037189 1.378195 2.290532 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.807665 -0.540042 0.003940 2 1 0 -2.532635 0.031462 -0.571112 3 1 0 -1.717948 -1.547762 -0.391556 4 1 0 -2.171829 -0.604917 1.031684 5 6 0 1.919410 -0.149906 0.009851 6 1 0 2.078099 0.475899 -0.865788 7 1 0 2.058466 0.446194 0.909347 8 1 0 2.582530 -1.006922 0.002871 9 6 0 -0.486481 0.168132 -0.012478 10 8 0 -0.321424 1.389482 -0.000573 11 8 0 0.565390 -0.722364 -0.014843 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0026782 4.0158207 2.9716150 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9655664478 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.31D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000091 -0.000080 -0.000029 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=7020835. 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) = -268.374020991 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0029 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 0.000039068 -0.000001668 0.000046089 2 1 -0.000007453 0.000019878 0.000044977 3 1 -0.000024514 0.000024753 -0.000102601 4 1 0.000027299 -0.000039557 0.000007698 5 6 -0.000054004 0.000009456 0.000024285 6 1 -0.000018661 -0.000005696 -0.000003477 7 1 0.000024517 -0.000001317 0.000005024 8 1 -0.000004293 -0.000011990 -0.000001789 9 6 -0.000049739 0.000113801 0.000005025 10 8 -0.000000017 -0.000034997 -0.000095737 11 8 0.000067797 -0.000072665 0.000070506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113801 RMS 0.000044622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089075 RMS 0.000034678 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= -4.77D-06 DEPred=-3.33D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 4.2426D-01 6.6306D-02 Trust test= 1.43D+00 RLast= 2.21D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00229 0.00760 0.02529 0.04469 0.05951 Eigenvalues --- 0.07498 0.10072 0.10702 0.15879 0.15997 Eigenvalues --- 0.16000 0.16000 0.16406 0.18434 0.24875 Eigenvalues --- 0.24997 0.27250 0.32632 0.34038 0.34761 Eigenvalues --- 0.35051 0.35053 0.35338 0.35554 0.36128 Eigenvalues --- 0.49859 0.90022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.51095557D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.95190 -0.91927 -0.01082 -0.02180 Iteration 1 RMS(Cart)= 0.01273003 RMS(Int)= 0.00010688 Iteration 2 RMS(Cart)= 0.00010892 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05528 -0.00001 -0.00023 -0.00043 -0.00066 2.05461 R2 2.05274 0.00001 0.00007 0.00023 0.00030 2.05304 R3 2.06412 0.00000 0.00017 0.00023 0.00040 2.06451 R4 2.83289 -0.00003 0.00010 -0.00018 -0.00008 2.83281 R5 2.05586 0.00000 -0.00001 -0.00001 -0.00002 2.05584 R6 2.05604 0.00001 0.00004 0.00007 0.00011 2.05615 R7 2.04776 0.00000 -0.00001 0.00002 0.00000 2.04777 R8 2.77840 -0.00005 0.00012 -0.00026 -0.00013 2.77827 R9 2.32911 -0.00004 -0.00019 -0.00016 -0.00035 2.32875 R10 2.60441 0.00006 0.00043 0.00035 0.00079 2.60520 A1 1.92839 -0.00002 0.00016 0.00027 0.00042 1.92882 A2 1.88228 0.00000 0.00019 0.00073 0.00092 1.88320 A3 1.91075 0.00000 0.00153 0.00039 0.00192 1.91266 A4 1.89127 0.00002 -0.00064 -0.00100 -0.00164 1.88962 A5 1.94063 0.00000 -0.00061 -0.00029 -0.00090 1.93974 A6 1.90942 0.00000 -0.00063 -0.00009 -0.00072 1.90870 A7 1.90882 0.00000 -0.00010 0.00004 -0.00005 1.90876 A8 1.93959 0.00001 -0.00008 0.00003 -0.00004 1.93955 A9 1.92281 -0.00004 0.00098 -0.00023 0.00075 1.92356 A10 1.93951 -0.00001 -0.00027 -0.00010 -0.00037 1.93914 A11 1.92294 0.00004 -0.00056 0.00039 -0.00017 1.92277 A12 1.82918 -0.00001 0.00004 -0.00015 -0.00011 1.82907 A13 2.19696 0.00003 -0.00015 0.00038 0.00023 2.19719 A14 1.94704 -0.00004 0.00039 -0.00047 -0.00009 1.94695 A15 2.13896 0.00002 -0.00025 0.00008 -0.00018 2.13879 A16 2.03899 -0.00005 0.00033 -0.00031 0.00002 2.03901 D1 0.61996 -0.00005 -0.00732 -0.01960 -0.02692 0.59304 D2 -2.54396 -0.00006 -0.00857 -0.02015 -0.02872 -2.57268 D3 2.75563 -0.00008 -0.00649 -0.01919 -0.02568 2.72995 D4 -0.40829 -0.00009 -0.00773 -0.01974 -0.02747 -0.43576 D5 -1.43923 -0.00005 -0.00807 -0.02067 -0.02874 -1.46797 D6 1.68004 -0.00006 -0.00932 -0.02122 -0.03054 1.64950 D7 -1.05308 0.00000 0.00069 0.00229 0.00299 -1.05009 D8 1.05447 0.00001 0.00085 0.00245 0.00330 1.05777 D9 -3.14091 0.00001 0.00026 0.00246 0.00272 -3.13819 D10 -3.11081 0.00001 -0.00477 0.00057 -0.00420 -3.11501 D11 0.00932 0.00000 -0.00597 0.00004 -0.00593 0.00340 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.033028 0.001800 NO RMS Displacement 0.012730 0.001200 NO Predicted change in Energy=-5.354777D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809165 -0.536050 -0.002386 2 1 0 -2.539737 0.038570 -0.566474 3 1 0 -1.722815 -1.541535 -0.404693 4 1 0 -2.162913 -0.608960 1.028676 5 6 0 1.918404 -0.148874 0.008680 6 1 0 2.079129 0.460372 -0.878179 7 1 0 2.057075 0.463693 0.897178 8 1 0 2.580755 -1.006455 0.018726 9 6 0 -0.487433 0.170819 -0.025493 10 8 0 -0.321254 1.391861 -0.033449 11 8 0 0.564018 -0.720616 -0.006455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087253 0.000000 3 H 1.086419 1.786132 0.000000 4 H 1.092493 1.762327 1.765766 0.000000 5 C 3.747639 4.498996 3.920313 4.231928 0.000000 6 H 4.108370 4.648549 4.322800 4.772262 1.087903 7 H 4.093472 4.842901 4.472513 4.356165 1.088070 8 H 4.415102 5.258705 4.357328 4.866250 1.083631 9 C 1.499057 2.126524 2.145254 2.127571 2.427226 10 O 2.435505 2.652768 3.272156 2.919435 2.718770 11 O 2.380352 3.243961 2.462134 2.918923 1.470198 6 7 8 9 10 6 H 0.000000 7 H 1.775498 0.000000 8 H 1.790991 1.790881 0.000000 9 C 2.719956 2.722429 3.286596 0.000000 10 O 2.709812 2.717354 3.765143 1.232324 0.000000 11 O 2.109550 2.109113 2.037049 1.378611 2.290632 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.807862 -0.539742 0.002668 2 1 0 -2.540673 0.043950 -0.549067 3 1 0 -1.722102 -1.538079 -0.417184 4 1 0 -2.158206 -0.630678 1.033459 5 6 0 1.919446 -0.149946 0.008341 6 1 0 2.076854 0.474614 -0.868403 7 1 0 2.060566 0.447328 0.906810 8 1 0 2.582438 -1.007063 0.001464 9 6 0 -0.486717 0.168437 -0.012531 10 8 0 -0.321436 1.389563 0.000017 11 8 0 0.565426 -0.722384 -0.012261 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0022831 4.0154595 2.9713161 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9593254205 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.31D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001220 -0.000294 -0.000018 Ang= -0.14 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=7020835. 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) = -268.374030500 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0029 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 0.000166433 -0.000280190 0.000350001 2 1 0.000050794 0.000163884 -0.000051834 3 1 -0.000069226 0.000027720 -0.000098573 4 1 0.000013089 -0.000070829 -0.000082329 5 6 -0.000010323 0.000015883 0.000279151 6 1 -0.000086912 -0.000018063 -0.000031347 7 1 0.000037827 0.000000638 -0.000031662 8 1 0.000001512 -0.000018531 -0.000015534 9 6 0.000008133 0.000011566 0.000092494 10 8 0.000047633 0.000151534 -0.000204813 11 8 -0.000158962 0.000016388 -0.000205555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350001 RMS 0.000125766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274319 RMS 0.000099476 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.51D-06 DEPred=-5.35D-06 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-02 DXNew= 4.2426D-01 2.0812D-01 Trust test= 1.78D+00 RLast= 6.94D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 -1 0 Eigenvalues --- 0.00040 0.00760 0.02889 0.04536 0.06879 Eigenvalues --- 0.07498 0.10083 0.10782 0.15989 0.15997 Eigenvalues --- 0.16001 0.16073 0.16410 0.20947 0.24963 Eigenvalues --- 0.25018 0.29667 0.32659 0.34746 0.35023 Eigenvalues --- 0.35053 0.35290 0.35460 0.35569 0.37548 Eigenvalues --- 0.54502 0.92785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.43509367D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.03794 -3.12420 0.22787 -0.05386 -0.08775 Iteration 1 RMS(Cart)= 0.06199030 RMS(Int)= 0.00254275 Iteration 2 RMS(Cart)= 0.00262514 RMS(Int)= 0.00001643 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00001618 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05461 0.00008 -0.00247 -0.00043 -0.00290 2.05172 R2 2.05304 0.00001 0.00109 0.00042 0.00151 2.05454 R3 2.06451 -0.00008 0.00148 0.00010 0.00158 2.06609 R4 2.83281 -0.00006 -0.00033 -0.00014 -0.00047 2.83234 R5 2.05584 0.00000 -0.00007 0.00000 -0.00007 2.05577 R6 2.05615 -0.00002 0.00035 -0.00002 0.00033 2.05649 R7 2.04777 0.00001 0.00000 0.00005 0.00005 2.04782 R8 2.77827 -0.00005 -0.00046 0.00015 -0.00031 2.77796 R9 2.32875 0.00016 -0.00109 -0.00019 -0.00128 2.32747 R10 2.60520 -0.00017 0.00232 0.00054 0.00286 2.60806 A1 1.92882 0.00003 0.00253 0.00071 0.00324 1.93206 A2 1.88320 0.00006 0.00377 0.00238 0.00614 1.88934 A3 1.91266 -0.00027 0.00580 -0.00009 0.00569 1.91836 A4 1.88962 -0.00003 -0.00702 -0.00289 -0.00996 1.87966 A5 1.93974 0.00009 -0.00287 -0.00074 -0.00364 1.93610 A6 1.90870 0.00012 -0.00219 0.00071 -0.00151 1.90720 A7 1.90876 0.00002 -0.00016 -0.00018 -0.00034 1.90842 A8 1.93955 0.00003 -0.00011 -0.00010 -0.00021 1.93934 A9 1.92356 -0.00017 0.00207 0.00055 0.00261 1.92617 A10 1.93914 0.00001 -0.00104 -0.00040 -0.00144 1.93770 A11 1.92277 0.00011 -0.00043 -0.00032 -0.00075 1.92202 A12 1.82907 0.00001 -0.00029 0.00048 0.00019 1.82926 A13 2.19719 0.00013 0.00111 0.00112 0.00219 2.19937 A14 1.94695 -0.00019 -0.00066 -0.00091 -0.00161 1.94534 A15 2.13879 0.00007 -0.00041 -0.00023 -0.00068 2.13810 A16 2.03901 -0.00009 0.00003 0.00048 0.00051 2.03952 D1 0.59304 -0.00005 -0.08290 -0.05180 -0.13469 0.45835 D2 -2.57268 -0.00002 -0.08630 -0.05299 -0.13929 -2.71196 D3 2.72995 -0.00014 -0.07766 -0.05146 -0.12913 2.60082 D4 -0.43576 -0.00011 -0.08105 -0.05266 -0.13373 -0.56949 D5 -1.46797 -0.00004 -0.08959 -0.05505 -0.14463 -1.61260 D6 1.64950 -0.00001 -0.09299 -0.05625 -0.14923 1.50027 D7 -1.05009 0.00000 0.00935 0.00515 0.01450 -1.03559 D8 1.05777 -0.00002 0.01021 0.00507 0.01528 1.07305 D9 -3.13819 0.00005 0.00859 0.00471 0.01330 -3.12490 D10 -3.11501 0.00013 -0.01100 0.00246 -0.00854 -3.12355 D11 0.00340 0.00016 -0.01424 0.00133 -0.01290 -0.00950 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.158556 0.001800 NO RMS Displacement 0.061974 0.001200 NO Predicted change in Energy=-2.179683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810708 -0.532216 -0.005625 2 1 0 -2.570739 0.079068 -0.482570 3 1 0 -1.745211 -1.506421 -0.483827 4 1 0 -2.103527 -0.692082 1.035561 5 6 0 1.917230 -0.148942 0.022662 6 1 0 2.082920 0.425213 -0.886375 7 1 0 2.055578 0.497161 0.887354 8 1 0 2.577978 -1.006625 0.068568 9 6 0 -0.489050 0.173542 -0.045086 10 8 0 -0.320258 1.392200 -0.102792 11 8 0 0.561850 -0.718073 0.028261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085721 0.000000 3 H 1.087217 1.787532 0.000000 4 H 1.093330 1.765696 1.760703 0.000000 5 C 3.747695 4.522069 3.938623 4.181799 0.000000 6 H 4.105208 4.683953 4.306721 4.740097 1.087867 7 H 4.099414 4.842964 4.510041 4.328327 1.088247 8 H 4.414876 5.290724 4.386901 4.790668 1.083658 9 C 1.498810 2.129259 2.143061 2.126885 2.428738 10 O 2.436033 2.633099 3.252334 2.969870 2.719781 11 O 2.380068 3.272537 2.491236 2.849485 1.470032 6 7 8 9 10 6 H 0.000000 7 H 1.775397 0.000000 8 H 1.790854 1.790162 0.000000 9 C 2.717745 2.729341 3.288217 0.000000 10 O 2.706350 2.725084 3.766099 1.231644 0.000000 11 O 2.111235 2.108567 2.037071 1.380126 2.290970 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.808185 -0.538887 -0.000171 2 1 0 -2.574817 0.098806 -0.429605 3 1 0 -1.747534 -1.482090 -0.537508 4 1 0 -2.087799 -0.762317 1.032914 5 6 0 1.919369 -0.150906 0.005185 6 1 0 2.073035 0.477768 -0.869235 7 1 0 2.067753 0.441696 0.905788 8 1 0 2.581632 -1.008527 -0.009343 9 6 0 -0.487940 0.170493 -0.013009 10 8 0 -0.321293 1.390726 0.001417 11 8 0 0.564825 -0.721918 -0.007046 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9912015 4.0160278 2.9704557 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9368132695 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.31D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006816 -0.001414 -0.000058 Ang= -0.80 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=7020835. 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) = -268.374062104 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0029 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 0.000716860 -0.001344254 0.001612523 2 1 0.000067304 0.000551669 -0.000444278 3 1 -0.000234577 0.000154081 -0.000327421 4 1 -0.000033942 0.000059186 -0.000457326 5 6 0.000078649 0.000142956 0.000911441 6 1 -0.000298552 -0.000074682 -0.000117796 7 1 0.000072918 0.000013591 -0.000116551 8 1 -0.000038570 -0.000066046 -0.000052186 9 6 0.000327529 -0.000367157 0.000444954 10 8 0.000127466 0.000730529 -0.000523253 11 8 -0.000785084 0.000200125 -0.000930107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612523 RMS 0.000539530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000952045 RMS 0.000363682 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.16D-05 DEPred=-2.18D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 4.2426D-01 1.0235D+00 Trust test= 1.45D+00 RLast= 3.41D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 -1 0 Eigenvalues --- 0.00021 0.00761 0.02717 0.04476 0.07309 Eigenvalues --- 0.08295 0.10073 0.10878 0.15984 0.16002 Eigenvalues --- 0.16008 0.16072 0.16391 0.21392 0.24945 Eigenvalues --- 0.25015 0.29416 0.32587 0.34746 0.35047 Eigenvalues --- 0.35053 0.35314 0.35553 0.35729 0.40357 Eigenvalues --- 0.61945 0.98725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.71311785D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.21174 -3.75572 2.65144 -0.04554 -0.06192 Iteration 1 RMS(Cart)= 0.06410098 RMS(Int)= 0.00268767 Iteration 2 RMS(Cart)= 0.00281864 RMS(Int)= 0.00000988 Iteration 3 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000924 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05172 0.00046 -0.00191 -0.00011 -0.00202 2.04970 R2 2.05454 0.00000 0.00111 0.00061 0.00172 2.05626 R3 2.06609 -0.00044 0.00095 -0.00043 0.00053 2.06662 R4 2.83234 -0.00017 -0.00035 -0.00035 -0.00070 2.83164 R5 2.05577 0.00002 -0.00002 -0.00002 -0.00004 2.05573 R6 2.05649 -0.00007 0.00012 0.00009 0.00021 2.05670 R7 2.04782 0.00002 0.00005 -0.00002 0.00003 2.04785 R8 2.77796 -0.00016 -0.00003 -0.00047 -0.00050 2.77746 R9 2.32747 0.00076 -0.00069 0.00002 -0.00066 2.32681 R10 2.60806 -0.00091 0.00153 -0.00015 0.00137 2.60943 A1 1.93206 0.00000 0.00303 -0.00157 0.00145 1.93351 A2 1.88934 0.00021 0.00527 0.00310 0.00835 1.89769 A3 1.91836 -0.00095 0.00230 -0.00097 0.00131 1.91967 A4 1.87966 0.00004 -0.00825 -0.00085 -0.00911 1.87055 A5 1.93610 0.00030 -0.00219 -0.00134 -0.00354 1.93256 A6 1.90720 0.00042 -0.00020 0.00182 0.00160 1.90880 A7 1.90842 0.00009 -0.00029 0.00037 0.00008 1.90850 A8 1.93934 0.00012 -0.00016 0.00025 0.00010 1.93943 A9 1.92617 -0.00057 0.00137 -0.00057 0.00080 1.92697 A10 1.93770 0.00009 -0.00083 0.00022 -0.00061 1.93709 A11 1.92202 0.00030 -0.00057 0.00041 -0.00016 1.92185 A12 1.82926 -0.00004 0.00051 -0.00072 -0.00020 1.82906 A13 2.19937 0.00031 0.00217 0.00086 0.00300 2.20238 A14 1.94534 -0.00058 -0.00168 -0.00135 -0.00306 1.94228 A15 2.13810 0.00027 -0.00034 0.00048 0.00012 2.13822 A16 2.03952 -0.00031 0.00062 -0.00066 -0.00005 2.03947 D1 0.45835 -0.00001 -0.09778 -0.04399 -0.14176 0.31659 D2 -2.71196 0.00016 -0.09499 -0.04429 -0.13927 -2.85123 D3 2.60082 -0.00046 -0.09385 -0.04756 -0.14141 2.45941 D4 -0.56949 -0.00029 -0.09105 -0.04786 -0.13892 -0.70841 D5 -1.61260 0.00004 -0.10545 -0.04828 -0.15373 -1.76633 D6 1.50027 0.00022 -0.10266 -0.04858 -0.15124 1.34903 D7 -1.03559 -0.00004 0.01009 0.00240 0.01250 -1.02309 D8 1.07305 -0.00010 0.01025 0.00276 0.01300 1.08605 D9 -3.12490 0.00014 0.00927 0.00281 0.01209 -3.11281 D10 -3.12355 0.00033 -0.00189 -0.00231 -0.00420 -3.12775 D11 -0.00950 0.00050 0.00085 -0.00259 -0.00175 -0.01125 Item Value Threshold Converged? Maximum Force 0.000952 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.172847 0.001800 NO RMS Displacement 0.064081 0.001200 NO Predicted change in Energy=-1.257219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.811157 -0.528909 -0.005587 2 1 0 -2.593152 0.116329 -0.391103 3 1 0 -1.773797 -1.464171 -0.560478 4 1 0 -2.042719 -0.778980 1.033559 5 6 0 1.915078 -0.148303 0.037751 6 1 0 2.085462 0.390573 -0.891757 7 1 0 2.052564 0.529638 0.878001 8 1 0 2.573491 -1.005212 0.118668 9 6 0 -0.490111 0.175850 -0.064537 10 8 0 -0.318183 1.389646 -0.179534 11 8 0 0.558588 -0.713639 0.061150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084652 0.000000 3 H 1.088125 1.788298 0.000000 4 H 1.093608 1.770371 1.755779 0.000000 5 C 3.745873 4.536307 3.961968 4.129593 0.000000 6 H 4.100535 4.713311 4.294613 4.702826 1.087844 7 H 4.102388 4.833645 4.548135 4.302094 1.088359 8 H 4.412193 5.311490 4.423890 4.711433 1.083674 9 C 1.498441 2.129078 2.140906 2.127935 2.429088 10 O 2.437228 2.615641 3.226174 3.024657 2.720286 11 O 2.377871 3.290417 2.527794 2.777885 1.469768 6 7 8 9 10 6 H 0.000000 7 H 1.775518 0.000000 8 H 1.790906 1.789893 0.000000 9 C 2.713665 2.734727 3.288484 0.000000 10 O 2.698689 2.734673 3.766437 1.231293 0.000000 11 O 2.111554 2.108304 2.036703 1.380853 2.291389 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.807495 -0.538512 -0.000872 2 1 0 -2.598283 0.141954 -0.297672 3 1 0 -1.781160 -1.408275 -0.654198 4 1 0 -2.016329 -0.900075 1.009890 5 6 0 1.918417 -0.152348 0.003801 6 1 0 2.068159 0.484290 -0.865494 7 1 0 2.073306 0.431379 0.909228 8 1 0 2.579298 -1.010777 -0.022371 9 6 0 -0.488748 0.172907 -0.011536 10 8 0 -0.320581 1.392592 0.001589 11 8 0 0.563326 -0.721439 -0.005056 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9710346 4.0212906 2.9713813 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9462637932 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.31D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007422 -0.001408 0.000031 Ang= -0.87 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=7020835. 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) = -268.374096940 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0029 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 0.001011436 -0.001966269 0.002258031 2 1 -0.000132814 0.000649395 -0.000615775 3 1 -0.000344281 0.000343963 -0.000594602 4 1 -0.000096619 0.000359285 -0.000685074 5 6 0.000193848 0.000179934 0.000991412 6 1 -0.000308606 -0.000088011 -0.000127722 7 1 0.000072510 0.000000680 -0.000163949 8 1 -0.000006407 -0.000055469 -0.000052763 9 6 0.000448693 -0.000629016 0.000666896 10 8 0.000119173 0.000851484 -0.000610454 11 8 -0.000956933 0.000354024 -0.001065998 ------------------------------------------------------------------- Cartesian Forces: Max 0.002258031 RMS 0.000729171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001062721 RMS 0.000417246 Search for a local minimum. Step number 7 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 6 7 DE= -3.48D-05 DEPred=-1.26D-05 R= 2.77D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 7.1352D-01 1.0648D+00 Trust test= 2.77D+00 RLast= 3.55D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 -1 0 Eigenvalues --- 0.00008 0.00767 0.02705 0.04165 0.07275 Eigenvalues --- 0.08853 0.10081 0.10868 0.15949 0.15996 Eigenvalues --- 0.16023 0.16060 0.16392 0.19694 0.24942 Eigenvalues --- 0.25001 0.27251 0.32653 0.34771 0.35043 Eigenvalues --- 0.35053 0.35317 0.35548 0.36147 0.36592 Eigenvalues --- 0.51256 0.91327 Eigenvalue 1 is 8.27D-05 Eigenvector: D5 D6 D3 D1 D4 1 0.43195 0.42085 0.40660 0.39944 0.39551 D2 D8 D7 D9 A2 1 0.38834 -0.03028 -0.02930 -0.02819 -0.02211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.27775898D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.93547 -7.00675 8.57360 -5.50232 0.00000 Iteration 1 RMS(Cart)= 0.08736051 RMS(Int)= 0.10098617 Iteration 2 RMS(Cart)= 0.09242732 RMS(Int)= 0.02131552 Iteration 3 RMS(Cart)= 0.02253109 RMS(Int)= 0.00034834 Iteration 4 RMS(Cart)= 0.00034827 RMS(Int)= 0.00005649 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04970 0.00070 -0.00271 0.00051 -0.00220 2.04750 R2 2.05626 0.00000 0.00376 0.00179 0.00555 2.06180 R3 2.06662 -0.00071 -0.00059 -0.00249 -0.00308 2.06354 R4 2.83164 -0.00008 -0.00178 0.00080 -0.00098 2.83066 R5 2.05573 0.00002 -0.00010 0.00003 -0.00007 2.05566 R6 2.05670 -0.00012 0.00044 -0.00046 -0.00003 2.05667 R7 2.04785 0.00003 -0.00003 0.00023 0.00020 2.04805 R8 2.77746 -0.00004 -0.00174 0.00179 0.00005 2.77751 R9 2.32681 0.00091 -0.00061 -0.00018 -0.00078 2.32602 R10 2.60943 -0.00106 0.00094 0.00057 0.00151 2.61095 A1 1.93351 -0.00018 -0.00190 -0.00645 -0.00848 1.92503 A2 1.89769 0.00017 0.01906 0.00689 0.02582 1.92351 A3 1.91967 -0.00099 -0.00177 -0.00236 -0.00427 1.91540 A4 1.87055 0.00026 -0.01429 -0.00027 -0.01452 1.85603 A5 1.93256 0.00029 -0.00769 -0.00360 -0.01133 1.92123 A6 1.90880 0.00049 0.00698 0.00625 0.01318 1.92198 A7 1.90850 0.00009 0.00105 -0.00099 0.00006 1.90856 A8 1.93943 0.00010 0.00079 -0.00084 -0.00005 1.93938 A9 1.92697 -0.00062 -0.00073 0.00027 -0.00045 1.92652 A10 1.93709 0.00008 0.00000 -0.00102 -0.00102 1.93607 A11 1.92185 0.00032 0.00074 -0.00015 0.00059 1.92245 A12 1.82906 0.00002 -0.00197 0.00286 0.00089 1.82995 A13 2.20238 0.00018 0.00633 0.00120 0.00742 2.20980 A14 1.94228 -0.00040 -0.00755 0.00048 -0.00717 1.93511 A15 2.13822 0.00023 0.00159 -0.00144 0.00005 2.13827 A16 2.03947 -0.00020 -0.00165 0.00311 0.00147 2.04094 D1 0.31659 0.00004 -0.29234 -0.14948 -0.44184 -0.12525 D2 -2.85123 0.00028 -0.27831 -0.13912 -0.41741 3.01455 D3 2.45941 -0.00067 -0.30118 -0.16169 -0.46282 1.99659 D4 -0.70841 -0.00043 -0.28715 -0.15132 -0.43838 -1.14679 D5 -1.76633 0.00012 -0.31893 -0.16034 -0.47936 -2.24569 D6 1.34903 0.00036 -0.30490 -0.14997 -0.45492 0.89411 D7 -1.02309 -0.00006 0.02109 0.00239 0.02348 -0.99961 D8 1.08605 -0.00014 0.02241 0.00124 0.02366 1.10971 D9 -3.11281 0.00013 0.02167 0.00159 0.02326 -3.08955 D10 -3.12775 0.00028 -0.01341 -0.00855 -0.02191 3.13353 D11 -0.01125 0.00050 0.00013 0.00141 0.00149 -0.00977 Item Value Threshold Converged? Maximum Force 0.001063 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.567174 0.001800 NO RMS Displacement 0.199252 0.001200 NO Predicted change in Energy=-5.721863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.811437 -0.523998 0.002728 2 1 0 -2.616220 0.195373 -0.090967 3 1 0 -1.897059 -1.290339 -0.769153 4 1 0 -1.879702 -1.043756 0.960647 5 6 0 1.910616 -0.141541 0.082449 6 1 0 2.092696 0.271424 -0.907316 7 1 0 2.047248 0.638220 0.829308 8 1 0 2.562154 -0.984873 0.279602 9 6 0 -0.491723 0.175399 -0.111151 10 8 0 -0.309901 1.356537 -0.405963 11 8 0 0.549391 -0.689622 0.165947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083489 0.000000 3 H 1.091059 1.784508 0.000000 4 H 1.091979 1.784319 1.747373 0.000000 5 C 3.742501 4.542668 4.067352 3.993962 0.000000 6 H 4.086947 4.779760 4.286764 4.582459 1.087809 7 H 4.113810 4.773987 4.672470 4.274017 1.088345 8 H 4.406515 5.324083 4.591055 4.494149 1.083780 9 C 1.497923 2.124687 2.134556 2.135785 2.430877 10 O 2.440913 2.601276 3.107561 3.176997 2.722771 11 O 2.372253 3.297016 2.687079 2.580204 1.469795 6 7 8 9 10 6 H 0.000000 7 H 1.775519 0.000000 8 H 1.790935 1.789339 0.000000 9 C 2.705979 2.746823 3.290150 0.000000 10 O 2.683523 2.756451 3.768408 1.230878 0.000000 11 O 2.111231 2.108740 2.037475 1.381653 2.291775 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.805449 -0.539827 -0.001285 2 1 0 -2.611664 0.173051 0.124306 3 1 0 -1.929846 -1.091322 -0.934446 4 1 0 -1.829699 -1.281683 0.799638 5 6 0 1.917297 -0.155811 -0.002962 6 1 0 2.053410 0.491524 -0.866536 7 1 0 2.091498 0.415352 0.906940 8 1 0 2.574987 -1.015817 -0.052085 9 6 0 -0.490585 0.177739 0.000615 10 8 0 -0.319503 1.396669 0.000234 11 8 0 0.559970 -0.719633 0.005263 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9261545 4.0309841 2.9723039 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9522740639 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.30D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 -0.021462 -0.004059 0.000087 Ang= -2.50 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=7020835. 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) = -268.374104632 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0029 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 0.001469352 -0.002842650 0.002231227 2 1 -0.001056821 0.000344517 -0.000818639 3 1 -0.000646137 0.001125142 -0.001099467 4 1 -0.000174185 0.001572100 -0.000595635 5 6 0.000127888 0.000201901 0.000355947 6 1 -0.000138374 -0.000058048 -0.000119286 7 1 -0.000096915 -0.000003724 -0.000110750 8 1 -0.000101859 -0.000065636 -0.000023765 9 6 0.001365015 -0.001541141 0.001611993 10 8 -0.000352649 0.000799003 -0.000623314 11 8 -0.000395315 0.000468537 -0.000808313 ------------------------------------------------------------------- Cartesian Forces: Max 0.002842650 RMS 0.000986999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001258343 RMS 0.000559109 Search for a local minimum. Step number 8 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 7 8 DE= -7.69D-06 DEPred=-5.72D-05 R= 1.34D-01 Trust test= 1.34D-01 RLast= 1.10D+00 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 1 1 -1 0 Eigenvalues --- 0.00022 0.00754 0.02740 0.03637 0.07143 Eigenvalues --- 0.07736 0.10055 0.10701 0.15951 0.16003 Eigenvalues --- 0.16012 0.16152 0.16437 0.18853 0.24982 Eigenvalues --- 0.25406 0.27914 0.32765 0.34365 0.34819 Eigenvalues --- 0.35054 0.35054 0.35349 0.35561 0.36197 Eigenvalues --- 0.49289 0.90005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.10623860D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67129 -1.81805 0.18105 5.25380 -3.28809 Iteration 1 RMS(Cart)= 0.08407678 RMS(Int)= 0.17326789 Iteration 2 RMS(Cart)= 0.09254318 RMS(Int)= 0.09284178 Iteration 3 RMS(Cart)= 0.09290318 RMS(Int)= 0.01349076 Iteration 4 RMS(Cart)= 0.01486849 RMS(Int)= 0.00016689 Iteration 5 RMS(Cart)= 0.00015967 RMS(Int)= 0.00005130 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04750 0.00108 0.00857 -0.00008 0.00849 2.05599 R2 2.06180 0.00004 -0.00749 0.00016 -0.00733 2.05447 R3 2.06354 -0.00126 -0.00192 -0.00017 -0.00208 2.06146 R4 2.83066 0.00025 0.00246 0.00015 0.00261 2.83328 R5 2.05566 0.00006 0.00017 0.00011 0.00028 2.05594 R6 2.05667 -0.00009 -0.00073 0.00003 -0.00070 2.05597 R7 2.04805 -0.00002 -0.00022 -0.00004 -0.00026 2.04779 R8 2.77751 -0.00017 0.00123 -0.00057 0.00066 2.77817 R9 2.32602 0.00086 0.00305 -0.00002 0.00303 2.32905 R10 2.61095 -0.00094 -0.00649 0.00011 -0.00638 2.60456 A1 1.92503 -0.00099 -0.00531 -0.00091 -0.00621 1.91882 A2 1.92351 -0.00018 -0.03546 -0.00005 -0.03533 1.88818 A3 1.91540 0.00013 -0.00631 0.00164 -0.00457 1.91084 A4 1.85603 0.00112 0.03852 0.00038 0.03882 1.89486 A5 1.92123 -0.00009 0.01552 -0.00054 0.01495 1.93618 A6 1.92198 0.00003 -0.00717 -0.00058 -0.00770 1.91427 A7 1.90856 0.00010 0.00031 0.00008 0.00039 1.90895 A8 1.93938 0.00010 0.00008 0.00024 0.00032 1.93970 A9 1.92652 -0.00027 -0.00422 0.00040 -0.00383 1.92270 A10 1.93607 0.00017 0.00326 0.00024 0.00350 1.93957 A11 1.92245 0.00001 0.00108 -0.00073 0.00036 1.92280 A12 1.82995 -0.00011 -0.00059 -0.00025 -0.00084 1.82911 A13 2.20980 -0.00103 -0.01245 -0.00142 -0.01383 2.19597 A14 1.93511 0.00088 0.01181 0.00130 0.01314 1.94826 A15 2.13827 0.00015 0.00050 0.00012 0.00065 2.13892 A16 2.04094 -0.00041 -0.00133 -0.00096 -0.00229 2.03865 D1 -0.12525 0.00019 0.62581 -0.00956 0.61621 0.49095 D2 3.01455 0.00065 0.61554 -0.00726 0.60819 -2.66044 D3 1.99659 -0.00102 0.62513 -0.00998 0.61514 2.61173 D4 -1.14679 -0.00056 0.61486 -0.00768 0.60712 -0.53967 D5 -2.24569 0.00031 0.67742 -0.01018 0.66736 -1.57833 D6 0.89411 0.00077 0.66715 -0.00789 0.65934 1.55345 D7 -0.99961 -0.00008 -0.05323 0.00193 -0.05129 -1.05090 D8 1.10971 -0.00013 -0.05488 0.00182 -0.05306 1.05665 D9 -3.08955 0.00001 -0.05080 0.00158 -0.04922 -3.13877 D10 3.13353 -0.00024 0.01918 0.00244 0.02156 -3.12810 D11 -0.00977 0.00020 0.00914 0.00462 0.01383 0.00406 Item Value Threshold Converged? Maximum Force 0.001258 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.789867 0.001800 NO RMS Displacement 0.278256 0.001200 NO Predicted change in Energy=-1.209451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809668 -0.535545 0.000324 2 1 0 -2.555370 0.071313 -0.508947 3 1 0 -1.739799 -1.511728 -0.473117 4 1 0 -2.130588 -0.672912 1.033838 5 6 0 1.918505 -0.148010 0.017547 6 1 0 2.078670 0.429916 -0.890199 7 1 0 2.056330 0.495332 0.884036 8 1 0 2.581218 -1.004452 0.057548 9 6 0 -0.486823 0.169569 -0.028133 10 8 0 -0.320802 1.389789 -0.078271 11 8 0 0.564390 -0.720449 0.021506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087982 0.000000 3 H 1.087181 1.781140 0.000000 4 H 1.090875 1.764793 1.768401 0.000000 5 C 3.748301 4.510084 3.934930 4.207556 0.000000 6 H 4.104184 4.663505 4.304027 4.757731 1.087958 7 H 4.097511 4.836111 4.503416 4.349427 1.087974 8 H 4.416223 5.278515 4.382935 4.823295 1.083643 9 C 1.499305 2.125964 2.143530 2.130615 2.426633 10 O 2.435120 2.630048 3.253960 2.960886 2.718180 11 O 2.381342 3.262081 2.485973 2.879233 1.470146 6 7 8 9 10 6 H 0.000000 7 H 1.775581 0.000000 8 H 1.791142 1.791073 0.000000 9 C 2.718951 2.721360 3.286113 0.000000 10 O 2.708884 2.716035 3.764645 1.232483 0.000000 11 O 2.108931 2.109021 2.037044 1.378276 2.290551 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.808670 -0.538547 0.000871 2 1 0 -2.558800 0.090911 -0.473252 3 1 0 -1.742588 -1.491569 -0.518113 4 1 0 -2.120790 -0.724115 1.029537 5 6 0 1.919426 -0.149899 0.004621 6 1 0 2.071761 0.469789 -0.876533 7 1 0 2.064437 0.452462 0.898948 8 1 0 2.582652 -1.006860 -0.000928 9 6 0 -0.486276 0.167956 -0.005882 10 8 0 -0.320969 1.389290 -0.000515 11 8 0 0.565526 -0.722750 -0.006651 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0071727 4.0144801 2.9713924 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9596398889 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.31D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999523 0.030325 0.005807 0.000111 Ang= 3.54 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=7020835. 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) = -268.374039955 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0029 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 -0.000118504 0.000304778 -0.001691178 2 1 0.000606766 0.000293283 0.000672429 3 1 0.000124984 -0.000363840 0.000981590 4 1 -0.000131811 -0.000722334 0.000600422 5 6 -0.000008023 0.000031645 0.000295327 6 1 -0.000029817 -0.000022081 0.000013340 7 1 0.000100531 0.000014391 -0.000004826 8 1 -0.000000838 0.000001719 0.000003772 9 6 -0.000505219 0.000671127 -0.001433672 10 8 0.000283244 -0.000034687 0.000428895 11 8 -0.000321314 -0.000174001 0.000133902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691178 RMS 0.000526930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000762143 RMS 0.000371772 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= 6.47D-05 DEPred=-1.21D-04 R=-5.35D-01 Trust test=-5.35D-01 RLast= 1.55D+00 DXMaxT set to 3.57D-01 ITU= -1 0 1 1 1 1 1 -1 0 Eigenvalues --- 0.00014 0.00578 0.02179 0.04182 0.06365 Eigenvalues --- 0.09649 0.10060 0.10774 0.15611 0.15983 Eigenvalues --- 0.16030 0.16069 0.16577 0.18130 0.24288 Eigenvalues --- 0.25002 0.27051 0.32231 0.33573 0.35028 Eigenvalues --- 0.35054 0.35094 0.35555 0.35993 0.36837 Eigenvalues --- 0.48265 0.90149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.36417108D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38126 0.52019 -1.03238 0.65440 0.47652 Iteration 1 RMS(Cart)= 0.05408372 RMS(Int)= 0.00191064 Iteration 2 RMS(Cart)= 0.00202197 RMS(Int)= 0.00003190 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00003185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05599 -0.00057 -0.00137 -0.00010 -0.00148 2.05451 R2 2.05447 -0.00009 0.00133 0.00020 0.00153 2.05601 R3 2.06146 0.00070 0.00024 -0.00022 0.00002 2.06148 R4 2.83328 -0.00018 -0.00051 0.00011 -0.00040 2.83287 R5 2.05594 -0.00003 -0.00009 0.00006 -0.00002 2.05592 R6 2.05597 0.00002 0.00004 0.00004 0.00008 2.05605 R7 2.04779 0.00000 0.00008 -0.00007 0.00001 2.04780 R8 2.77817 0.00007 0.00030 -0.00047 -0.00017 2.77800 R9 2.32905 -0.00001 -0.00044 0.00013 -0.00031 2.32874 R10 2.60456 -0.00010 0.00088 -0.00036 0.00052 2.60508 A1 1.91882 0.00074 0.00149 -0.00084 0.00066 1.91948 A2 1.88818 0.00012 0.00695 0.00023 0.00731 1.89548 A3 1.91084 -0.00057 -0.00095 0.00087 -0.00002 1.91082 A4 1.89486 -0.00074 -0.00754 0.00038 -0.00715 1.88770 A5 1.93618 0.00025 -0.00240 -0.00042 -0.00282 1.93337 A6 1.91427 0.00019 0.00237 -0.00021 0.00222 1.91650 A7 1.90895 -0.00003 -0.00017 0.00021 0.00004 1.90899 A8 1.93970 0.00000 -0.00020 0.00023 0.00003 1.93973 A9 1.92270 -0.00007 0.00026 -0.00003 0.00024 1.92293 A10 1.93957 -0.00005 -0.00069 0.00041 -0.00028 1.93929 A11 1.92280 0.00017 0.00027 -0.00021 0.00006 1.92286 A12 1.82911 -0.00002 0.00057 -0.00065 -0.00008 1.82903 A13 2.19597 0.00071 0.00339 -0.00104 0.00236 2.19833 A14 1.94826 -0.00076 -0.00320 0.00072 -0.00246 1.94579 A15 2.13892 0.00005 -0.00021 0.00030 0.00010 2.13902 A16 2.03865 0.00007 0.00108 -0.00093 0.00015 2.03880 D1 0.49095 0.00000 -0.11323 -0.00263 -0.11589 0.37506 D2 -2.66044 -0.00063 -0.11131 -0.00497 -0.11634 -2.77678 D3 2.61173 0.00072 -0.11354 -0.00337 -0.11691 2.49482 D4 -0.53967 0.00009 -0.11162 -0.00572 -0.11736 -0.65703 D5 -1.57833 0.00008 -0.12290 -0.00330 -0.12614 -1.70447 D6 1.55345 -0.00055 -0.12098 -0.00565 -0.12659 1.42687 D7 -1.05090 -0.00001 0.00838 -0.00148 0.00690 -1.04400 D8 1.05665 0.00001 0.00851 -0.00137 0.00714 1.06379 D9 -3.13877 0.00003 0.00816 -0.00136 0.00679 -3.13198 D10 -3.12810 0.00060 -0.00236 0.00300 0.00061 -3.12749 D11 0.00406 0.00000 -0.00058 0.00073 0.00019 0.00425 Item Value Threshold Converged? Maximum Force 0.000762 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.144099 0.001800 NO RMS Displacement 0.054071 0.001200 NO Predicted change in Energy=-3.555379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809889 -0.533250 0.000646 2 1 0 -2.576277 0.104615 -0.432693 3 1 0 -1.763333 -1.477138 -0.538459 4 1 0 -2.078908 -0.746123 1.036189 5 6 0 1.916974 -0.147686 0.030200 6 1 0 2.082838 0.400417 -0.894842 7 1 0 2.051836 0.522930 0.876289 8 1 0 2.577900 -1.003503 0.101227 9 6 0 -0.487627 0.171532 -0.046093 10 8 0 -0.319379 1.388517 -0.142264 11 8 0 0.561932 -0.717490 0.045932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087201 0.000000 3 H 1.087992 1.781574 0.000000 4 H 1.090887 1.768826 1.764508 0.000000 5 C 3.746870 4.524072 3.954172 4.163798 0.000000 6 H 4.102067 4.691314 4.294794 4.729013 1.087947 7 H 4.098192 4.827821 4.534016 4.324247 1.088017 8 H 4.414062 5.298918 4.413596 4.756707 1.083647 9 C 1.499092 2.125181 2.141953 2.132041 2.426897 10 O 2.436232 2.612726 3.233257 3.006889 2.718628 11 O 2.379397 3.279222 2.515042 2.820544 1.470055 6 7 8 9 10 6 H 0.000000 7 H 1.775634 0.000000 8 H 1.791154 1.790939 0.000000 9 C 2.716625 2.724544 3.286315 0.000000 10 O 2.704322 2.722013 3.765006 1.232318 0.000000 11 O 2.109010 2.109016 2.036906 1.378551 2.290719 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.808069 -0.538411 0.001130 2 1 0 -2.581332 0.133045 -0.363859 3 1 0 -1.769938 -1.432629 -0.617456 4 1 0 -2.060589 -0.839530 1.018772 5 6 0 1.918736 -0.151186 0.004688 6 1 0 2.069818 0.474320 -0.872550 7 1 0 2.066911 0.444763 0.902835 8 1 0 2.580831 -1.008947 -0.008249 9 6 0 -0.486819 0.169773 -0.005999 10 8 0 -0.320297 1.390775 -0.000299 11 8 0 0.564198 -0.722284 -0.007001 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9909884 4.0186073 2.9722008 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9675082612 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.31D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006219 -0.001149 0.000056 Ang= -0.72 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=7020835. 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) = -268.374087595 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0029 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 -0.000153681 0.000281128 -0.001508086 2 1 0.000482664 0.000226802 0.000618898 3 1 0.000146581 -0.000289243 0.000797562 4 1 -0.000099604 -0.000592759 0.000507472 5 6 0.000027644 0.000035010 0.000252643 6 1 -0.000013742 -0.000024169 0.000015060 7 1 0.000086898 0.000010434 -0.000011833 8 1 0.000014113 0.000006471 0.000007781 9 6 -0.000436078 0.000496469 -0.001107201 10 8 0.000237436 -0.000035350 0.000322567 11 8 -0.000292232 -0.000114794 0.000105137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508086 RMS 0.000440841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629333 RMS 0.000306645 Search for a local minimum. Step number 10 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 5 6 7 9 10 DE= -4.76D-05 DEPred=-3.56D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 6.0000D-01 8.8295D-01 Trust test= 1.34D+00 RLast= 2.94D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 0 1 1 1 1 1 -1 0 Eigenvalues --- -0.02417 0.00003 0.00618 0.02848 0.04818 Eigenvalues --- 0.07879 0.10061 0.10653 0.14218 0.15791 Eigenvalues --- 0.15985 0.16034 0.16090 0.17586 0.22347 Eigenvalues --- 0.24992 0.25652 0.32108 0.33615 0.34406 Eigenvalues --- 0.35039 0.35054 0.35291 0.35554 0.36109 Eigenvalues --- 0.47873 0.89898 Eigenvalue 2 is 2.84D-05 Eigenvector: D6 D5 D2 D4 D1 1 0.45147 0.42728 0.40322 0.39946 0.37903 D3 A4 A2 D10 D8 1 0.37528 0.04094 -0.03500 -0.03044 -0.02820 Use linear search instead of GDIIS. RFO step: Lambda=-2.42421310D-02 EMin=-2.41668175D-02 I= 1 Eig= -2.42D-02 Dot1= 8.10D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.10D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.92D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11547299 RMS(Int)= 0.02005419 Iteration 2 RMS(Cart)= 0.03600592 RMS(Int)= 0.00318366 Iteration 3 RMS(Cart)= 0.00091295 RMS(Int)= 0.00312120 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00312120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05451 -0.00046 0.00000 -0.05914 -0.05914 1.99538 R2 2.05601 -0.00014 0.00000 0.03145 0.03145 2.08746 R3 2.06148 0.00062 0.00000 0.02894 0.02894 2.09041 R4 2.83287 -0.00014 0.00000 -0.01165 -0.01165 2.82123 R5 2.05592 -0.00003 0.00000 0.00030 0.00030 2.05622 R6 2.05605 0.00001 0.00000 0.00338 0.00338 2.05944 R7 2.04780 0.00000 0.00000 -0.00281 -0.00281 2.04498 R8 2.77800 0.00012 0.00000 -0.01760 -0.01760 2.76040 R9 2.32874 -0.00003 0.00000 -0.00063 -0.00063 2.32812 R10 2.60508 -0.00006 0.00000 -0.01115 -0.01115 2.59394 A1 1.91948 0.00063 0.00000 0.12552 0.12564 2.04512 A2 1.89548 0.00005 0.00000 0.12194 0.12119 2.01667 A3 1.91082 -0.00042 0.00000 -0.04758 -0.04795 1.86287 A4 1.88770 -0.00057 0.00000 -0.22910 -0.23094 1.65676 A5 1.93337 0.00021 0.00000 -0.01050 -0.01123 1.92214 A6 1.91650 0.00011 0.00000 0.04165 0.04049 1.95699 A7 1.90899 -0.00003 0.00000 0.00342 0.00342 1.91241 A8 1.93973 -0.00001 0.00000 0.00827 0.00816 1.94789 A9 1.92293 -0.00005 0.00000 -0.01751 -0.01756 1.90537 A10 1.93929 -0.00005 0.00000 0.00889 0.00889 1.94818 A11 1.92286 0.00014 0.00000 0.00787 0.00786 1.93073 A12 1.82903 0.00001 0.00000 -0.01167 -0.01172 1.81731 A13 2.19833 0.00058 0.00000 0.05314 0.04226 2.24059 A14 1.94579 -0.00061 0.00000 -0.06854 -0.07883 1.86696 A15 2.13902 0.00002 0.00000 0.01299 0.00297 2.14199 A16 2.03880 0.00012 0.00000 -0.02249 -0.02249 2.01630 D1 0.37506 -0.00006 0.00000 0.16235 0.16298 0.53804 D2 -2.77678 -0.00057 0.00000 -0.10092 -0.10086 -2.87764 D3 2.49482 0.00059 0.00000 0.28098 0.28044 2.77526 D4 -0.65703 0.00008 0.00000 0.01772 0.01660 -0.64043 D5 -1.70447 0.00007 0.00000 0.01693 0.01771 -1.68677 D6 1.42687 -0.00044 0.00000 -0.24633 -0.24613 1.18073 D7 -1.04400 -0.00002 0.00000 0.03577 0.03586 -1.00814 D8 1.06379 0.00000 0.00000 0.03379 0.03379 1.09758 D9 -3.13198 0.00002 0.00000 0.04166 0.04156 -3.09042 D10 -3.12749 0.00049 0.00000 0.27659 0.27289 -2.85460 D11 0.00425 0.00000 0.00000 0.02405 0.02775 0.03200 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.376468 0.001800 NO RMS Displacement 0.148184 0.001200 NO Predicted change in Energy=-5.109213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.780002 -0.493672 0.005037 2 1 0 -2.549437 0.133496 -0.354922 3 1 0 -1.732650 -1.519133 -0.402888 4 1 0 -1.880325 -0.815151 1.058727 5 6 0 1.855144 -0.158056 0.061276 6 1 0 2.091201 0.473911 -0.792459 7 1 0 1.919744 0.427665 0.978028 8 1 0 2.493929 -1.030718 0.099781 9 6 0 -0.492184 0.218853 -0.245311 10 8 0 -0.281003 1.432427 -0.266073 11 8 0 0.511647 -0.706799 -0.105064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.055908 0.000000 3 H 1.104634 1.844079 0.000000 4 H 1.106199 1.829220 1.629023 0.000000 5 C 3.651039 4.433797 3.865261 3.921787 0.000000 6 H 4.069205 4.673633 4.329645 4.567449 1.088103 7 H 3.934932 4.672994 4.363133 3.998954 1.089806 8 H 4.308582 5.195931 4.284296 4.483319 1.082159 9 C 1.492930 2.061938 2.141070 2.167168 2.397083 10 O 2.455678 2.615513 3.292067 3.060153 2.683266 11 O 2.304170 3.184142 2.405297 2.662270 1.460743 6 7 8 9 10 6 H 0.000000 7 H 1.779371 0.000000 8 H 1.795046 1.796633 0.000000 9 C 2.652981 2.712482 3.255364 0.000000 10 O 2.612123 2.720408 3.728429 1.231987 0.000000 11 O 2.088439 2.107803 2.018992 1.372653 2.287029 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.766587 -0.538459 0.062650 2 1 0 -2.547782 0.124066 -0.193741 3 1 0 -1.723170 -1.500661 -0.478181 4 1 0 -1.840222 -0.997054 1.066615 5 6 0 1.866950 -0.181830 0.080357 6 1 0 2.079270 0.559305 -0.687502 7 1 0 1.949909 0.278303 1.064772 8 1 0 2.511312 -1.046391 -0.011285 9 6 0 -0.489022 0.211967 -0.120459 10 8 0 -0.285146 1.419442 0.014557 11 8 0 0.522975 -0.715396 -0.126553 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5429161 4.2454518 3.0658911 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.3587530802 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.72D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.012871 -0.001210 0.003153 Ang= -1.52 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=7020835. 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) = -268.362488260 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0026 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 0.013772773 -0.027555780 0.000926194 2 1 -0.024664893 0.001952481 -0.002612790 3 1 -0.005555924 0.013522528 -0.015010078 4 1 0.000135253 0.021926531 -0.000852306 5 6 0.005063879 -0.001394195 -0.005085272 6 1 0.002972139 0.000183669 0.001345003 7 1 -0.000498084 -0.000774785 -0.000647952 8 1 0.002907457 0.000764970 0.000509443 9 6 0.000731424 -0.008686906 0.036774837 10 8 -0.004562025 -0.000504174 -0.011217693 11 8 0.009698000 0.000565660 -0.004129386 ------------------------------------------------------------------- Cartesian Forces: Max 0.036774837 RMS 0.011349559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022150331 RMS 0.009517003 Search for a local minimum. Step number 11 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 11 8 ITU= 0 1 -1 0 1 1 1 1 1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.04393076 RMS(Int)= 0.00046630 Iteration 2 RMS(Cart)= 0.00052684 RMS(Int)= 0.00009012 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00009012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99538 0.02002 0.00000 0.04519 0.04519 2.04057 R2 2.08746 -0.00725 0.00000 -0.01636 -0.01636 2.07110 R3 2.09041 -0.00720 0.00000 -0.01624 -0.01624 2.07417 R4 2.82123 0.00643 0.00000 0.01452 0.01452 2.83575 R5 2.05622 -0.00030 0.00000 -0.00068 -0.00068 2.05553 R6 2.05944 -0.00099 0.00000 -0.00223 -0.00223 2.05720 R7 2.04498 0.00111 0.00000 0.00252 0.00252 2.04750 R8 2.76040 0.00871 0.00000 0.01966 0.01966 2.78007 R9 2.32812 -0.00109 0.00000 -0.00246 -0.00246 2.32566 R10 2.59394 0.01434 0.00000 0.03238 0.03238 2.62632 A1 2.04512 -0.01237 0.00000 -0.02792 -0.02790 2.01722 A2 2.01667 -0.00870 0.00000 -0.01964 -0.01939 1.99728 A3 1.86287 0.01752 0.00000 0.03955 0.03970 1.90257 A4 1.65676 0.01855 0.00000 0.04187 0.04197 1.69872 A5 1.92214 -0.00228 0.00000 -0.00516 -0.00510 1.91703 A6 1.95699 -0.01520 0.00000 -0.03432 -0.03414 1.92284 A7 1.91241 -0.00146 0.00000 -0.00330 -0.00330 1.90911 A8 1.94789 -0.00255 0.00000 -0.00575 -0.00580 1.94209 A9 1.90537 0.00483 0.00000 0.01091 0.01089 1.91626 A10 1.94818 -0.00172 0.00000 -0.00387 -0.00387 1.94430 A11 1.93073 -0.00252 0.00000 -0.00569 -0.00569 1.92504 A12 1.81731 0.00378 0.00000 0.00852 0.00850 1.82581 A13 2.24059 -0.01200 0.00000 -0.02708 -0.02726 2.21333 A14 1.86696 0.02215 0.00000 0.05000 0.04986 1.91682 A15 2.14199 -0.00674 0.00000 -0.01521 -0.01533 2.12666 A16 2.01630 0.01075 0.00000 0.02426 0.02426 2.04057 D1 0.53804 -0.00843 0.00000 -0.01904 -0.01908 0.51896 D2 -2.87764 0.00516 0.00000 0.01165 0.01151 -2.86613 D3 2.77526 -0.01322 0.00000 -0.02985 -0.02977 2.74549 D4 -0.64043 0.00037 0.00000 0.00084 0.00082 -0.63960 D5 -1.68677 0.00020 0.00000 0.00045 0.00056 -1.68621 D6 1.18073 0.01380 0.00000 0.03114 0.03115 1.21188 D7 -1.00814 0.00034 0.00000 0.00078 0.00082 -1.00732 D8 1.09758 0.00006 0.00000 0.00013 0.00013 1.09771 D9 -3.09042 -0.00106 0.00000 -0.00240 -0.00245 -3.09286 D10 -2.85460 -0.00914 0.00000 -0.02063 -0.02080 -2.87540 D11 0.03200 0.00212 0.00000 0.00478 0.00496 0.03696 Item Value Threshold Converged? Maximum Force 0.022150 0.000450 NO RMS Force 0.009517 0.000300 NO Maximum Displacement 0.116043 0.001800 NO RMS Displacement 0.043713 0.001200 NO Predicted change in Energy=-6.190737D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.812485 -0.498238 0.001669 2 1 0 -2.610844 0.127466 -0.368649 3 1 0 -1.773732 -1.511517 -0.414184 4 1 0 -1.911494 -0.783629 1.056886 5 6 0 1.894704 -0.154803 0.058562 6 1 0 2.128943 0.481831 -0.791739 7 1 0 1.961607 0.428042 0.975579 8 1 0 2.544995 -1.020796 0.092202 9 6 0 -0.501736 0.196053 -0.225795 10 8 0 -0.305766 1.410702 -0.254183 11 8 0 0.541873 -0.712286 -0.094216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079824 0.000000 3 H 1.095979 1.840950 0.000000 4 H 1.097603 1.830665 1.647072 0.000000 5 C 3.723497 4.534551 3.939745 3.984874 0.000000 6 H 4.138222 4.771810 4.398507 4.619950 1.087742 7 H 4.006278 4.775417 4.432391 4.059024 1.088625 8 H 4.389634 5.302223 4.375916 4.565869 1.083491 9 C 1.500614 2.115053 2.137583 2.143004 2.438624 10 O 2.445346 2.640679 3.274125 3.018668 2.718581 11 O 2.366011 3.274160 2.470461 2.710929 1.471149 6 7 8 9 10 6 H 0.000000 7 H 1.776037 0.000000 8 H 1.792300 1.794387 0.000000 9 C 2.706000 2.750487 3.296120 0.000000 10 O 2.660747 2.760238 3.762844 1.230684 0.000000 11 O 2.105053 2.111978 2.035295 1.389788 2.291540 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.798237 -0.539749 0.057933 2 1 0 -2.610629 0.118125 -0.212697 3 1 0 -1.760516 -1.492291 -0.482817 4 1 0 -1.869612 -0.956474 1.070839 5 6 0 1.906107 -0.162904 0.074138 6 1 0 2.114467 0.578121 -0.694401 7 1 0 1.989699 0.300964 1.055434 8 1 0 2.564572 -1.018616 -0.016039 9 6 0 -0.499401 0.192862 -0.109844 10 8 0 -0.314806 1.403673 0.010349 11 8 0 0.554957 -0.712559 -0.117059 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7503339 4.0691290 2.9900930 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9324308558 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.74D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002268 0.000050 -0.004164 Ang= 0.54 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=7020835. 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) = -268.367747509 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0030 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 0.011328852 -0.017483857 -0.004058791 2 1 -0.006665525 -0.004235268 0.002122296 3 1 -0.004954190 0.007645737 -0.013256913 4 1 -0.001793682 0.016509875 0.002166603 5 6 -0.001527770 0.000008538 -0.004434720 6 1 0.001292568 0.000072214 0.000397303 7 1 -0.000478100 -0.000399253 0.000109036 8 1 0.000526699 0.000301812 0.000295375 9 6 0.006769915 -0.004815903 0.030086574 10 8 -0.003014142 0.001098108 -0.009721516 11 8 -0.001484624 0.001297998 -0.003705247 ------------------------------------------------------------------- Cartesian Forces: Max 0.030086574 RMS 0.008123928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014383615 RMS 0.005025042 Search for a local minimum. Step number 12 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 12 8 ITU= 0 0 1 -1 0 1 1 1 1 1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01894542 RMS(Int)= 0.00025831 Iteration 2 RMS(Cart)= 0.00033454 RMS(Int)= 0.00008389 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04057 0.00174 0.00000 0.00606 0.00606 2.04663 R2 2.07110 -0.00221 0.00000 -0.00768 -0.00768 2.06342 R3 2.07417 -0.00205 0.00000 -0.00712 -0.00712 2.06705 R4 2.83575 -0.00128 0.00000 -0.00444 -0.00444 2.83131 R5 2.05553 0.00001 0.00000 0.00004 0.00004 2.05558 R6 2.05720 -0.00015 0.00000 -0.00052 -0.00052 2.05669 R7 2.04750 0.00008 0.00000 0.00028 0.00028 2.04778 R8 2.78007 -0.00055 0.00000 -0.00191 -0.00191 2.77816 R9 2.32566 0.00083 0.00000 0.00287 0.00287 2.32853 R10 2.62632 -0.00280 0.00000 -0.00973 -0.00973 2.61659 A1 2.01722 -0.00839 0.00000 -0.02915 -0.02913 1.98809 A2 1.99728 -0.00618 0.00000 -0.02149 -0.02137 1.97591 A3 1.90257 0.00811 0.00000 0.02818 0.02825 1.93082 A4 1.69872 0.01438 0.00000 0.05000 0.05014 1.74886 A5 1.91703 0.00028 0.00000 0.00097 0.00104 1.91808 A6 1.92284 -0.00859 0.00000 -0.02987 -0.02975 1.89309 A7 1.90911 -0.00023 0.00000 -0.00079 -0.00079 1.90832 A8 1.94209 -0.00075 0.00000 -0.00259 -0.00260 1.93948 A9 1.91626 0.00230 0.00000 0.00801 0.00800 1.92426 A10 1.94430 -0.00048 0.00000 -0.00168 -0.00168 1.94262 A11 1.92504 -0.00148 0.00000 -0.00516 -0.00516 1.91988 A12 1.82581 0.00070 0.00000 0.00245 0.00244 1.82825 A13 2.21333 -0.00334 0.00000 -0.01162 -0.01185 2.20148 A14 1.91682 0.00510 0.00000 0.01772 0.01751 1.93433 A15 2.12666 0.00058 0.00000 0.00203 0.00183 2.12849 A16 2.04057 -0.00079 0.00000 -0.00276 -0.00276 2.03781 D1 0.51896 -0.00683 0.00000 -0.02373 -0.02372 0.49523 D2 -2.86613 0.00405 0.00000 0.01408 0.01400 -2.85213 D3 2.74549 -0.01152 0.00000 -0.04004 -0.03996 2.70553 D4 -0.63960 -0.00064 0.00000 -0.00224 -0.00223 -0.64183 D5 -1.68621 0.00129 0.00000 0.00450 0.00452 -1.68169 D6 1.21188 0.01217 0.00000 0.04231 0.04225 1.25414 D7 -1.00732 -0.00001 0.00000 -0.00002 -0.00001 -1.00733 D8 1.09771 0.00025 0.00000 0.00085 0.00085 1.09856 D9 -3.09286 -0.00068 0.00000 -0.00238 -0.00239 -3.09525 D10 -2.87540 -0.00775 0.00000 -0.02692 -0.02708 -2.90249 D11 0.03696 0.00180 0.00000 0.00626 0.00642 0.04338 Item Value Threshold Converged? Maximum Force 0.014384 0.000450 NO RMS Force 0.005025 0.000300 NO Maximum Displacement 0.060505 0.001800 NO RMS Displacement 0.018868 0.001200 NO Predicted change in Energy=-3.692891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.814344 -0.501614 -0.001583 2 1 0 -2.623634 0.113698 -0.374943 3 1 0 -1.784145 -1.503555 -0.434570 4 1 0 -1.916503 -0.751611 1.058390 5 6 0 1.898392 -0.153535 0.055080 6 1 0 2.127077 0.484197 -0.795937 7 1 0 1.966328 0.429972 0.971275 8 1 0 2.556607 -1.013791 0.086476 9 6 0 -0.495944 0.180987 -0.203255 10 8 0 -0.306343 1.397860 -0.243283 11 8 0 0.548574 -0.719785 -0.081517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083032 0.000000 3 H 1.091913 1.823131 0.000000 4 H 1.093836 1.817481 1.676863 0.000000 5 C 3.729448 4.550281 3.952644 3.989705 0.000000 6 H 4.139762 4.783698 4.402205 4.616957 1.087764 7 H 4.013451 4.793755 4.447581 4.059569 1.088351 8 H 4.401738 5.321564 4.399260 4.584983 1.083640 9 C 1.498264 2.135666 2.133226 2.116477 2.431355 10 O 2.437312 2.652592 3.261702 2.984492 2.712324 11 O 2.374315 3.292977 2.486065 2.716064 1.470139 6 7 8 9 10 6 H 0.000000 7 H 1.775337 0.000000 8 H 1.790843 1.793252 0.000000 9 C 2.706187 2.739397 3.290822 0.000000 10 O 2.657393 2.752634 3.757830 1.232205 0.000000 11 O 2.109892 2.107211 2.036384 1.384641 2.289426 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.803082 -0.533602 0.051987 2 1 0 -2.625453 0.113518 -0.227118 3 1 0 -1.775510 -1.476448 -0.498065 4 1 0 -1.878583 -0.909155 1.076554 5 6 0 1.907256 -0.156852 0.066995 6 1 0 2.111225 0.580047 -0.706702 7 1 0 1.992206 0.313986 1.044545 8 1 0 2.572443 -1.007953 -0.019202 9 6 0 -0.494896 0.181597 -0.096112 10 8 0 -0.315390 1.396442 0.005180 11 8 0 0.558890 -0.716548 -0.106084 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8625894 4.0554554 2.9908564 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.0659755327 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.61D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002390 0.000022 0.000103 Ang= 0.27 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=7020835. 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) = -268.370398691 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0029 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 0.009341667 -0.014766098 -0.003279044 2 1 -0.002302503 -0.002447459 0.002077942 3 1 -0.003914016 0.004409001 -0.009560759 4 1 -0.003378213 0.011007711 0.002429329 5 6 -0.000330645 -0.000027547 -0.003044812 6 1 0.000378796 -0.000042953 0.000170821 7 1 -0.000035475 -0.000163770 0.000133995 8 1 0.000165622 0.000123970 0.000299573 9 6 0.003482174 0.001964821 0.021569717 10 8 -0.001664693 0.000110980 -0.007682417 11 8 -0.001742714 -0.000168656 -0.003114345 ------------------------------------------------------------------- Cartesian Forces: Max 0.021569717 RMS 0.005933615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009704664 RMS 0.003375329 Search for a local minimum. Step number 13 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 13 8 ITU= 0 0 0 1 -1 0 1 1 1 1 1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01855956 RMS(Int)= 0.00028215 Iteration 2 RMS(Cart)= 0.00035005 RMS(Int)= 0.00009272 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04663 -0.00039 0.00000 -0.00208 -0.00208 2.04455 R2 2.06342 -0.00036 0.00000 -0.00192 -0.00192 2.06150 R3 2.06705 0.00015 0.00000 0.00082 0.00082 2.06787 R4 2.83131 -0.00008 0.00000 -0.00041 -0.00041 2.83090 R5 2.05558 -0.00008 0.00000 -0.00041 -0.00041 2.05516 R6 2.05669 0.00003 0.00000 0.00014 0.00014 2.05682 R7 2.04778 0.00001 0.00000 0.00004 0.00004 2.04782 R8 2.77816 -0.00010 0.00000 -0.00053 -0.00053 2.77763 R9 2.32853 0.00010 0.00000 0.00055 0.00055 2.32908 R10 2.61659 -0.00150 0.00000 -0.00802 -0.00802 2.60857 A1 1.98809 -0.00514 0.00000 -0.02748 -0.02746 1.96063 A2 1.97591 -0.00491 0.00000 -0.02626 -0.02630 1.94961 A3 1.93082 0.00229 0.00000 0.01223 0.01221 1.94303 A4 1.74886 0.00935 0.00000 0.05000 0.04996 1.79883 A5 1.91808 0.00147 0.00000 0.00787 0.00786 1.92593 A6 1.89309 -0.00256 0.00000 -0.01369 -0.01373 1.87936 A7 1.90832 -0.00004 0.00000 -0.00024 -0.00024 1.90808 A8 1.93948 -0.00016 0.00000 -0.00087 -0.00087 1.93861 A9 1.92426 0.00073 0.00000 0.00390 0.00389 1.92816 A10 1.94262 -0.00036 0.00000 -0.00191 -0.00192 1.94070 A11 1.91988 -0.00038 0.00000 -0.00203 -0.00203 1.91785 A12 1.82825 0.00023 0.00000 0.00125 0.00125 1.82950 A13 2.20148 -0.00046 0.00000 -0.00248 -0.00280 2.19868 A14 1.93433 0.00083 0.00000 0.00443 0.00412 1.93845 A15 2.12849 0.00120 0.00000 0.00640 0.00610 2.13459 A16 2.03781 0.00012 0.00000 0.00064 0.00064 2.03844 D1 0.49523 -0.00528 0.00000 -0.02824 -0.02819 0.46704 D2 -2.85213 0.00328 0.00000 0.01756 0.01756 -2.83457 D3 2.70553 -0.00917 0.00000 -0.04906 -0.04906 2.65647 D4 -0.64183 -0.00061 0.00000 -0.00327 -0.00331 -0.64514 D5 -1.68169 0.00114 0.00000 0.00613 0.00615 -1.67554 D6 1.25414 0.00970 0.00000 0.05192 0.05190 1.30603 D7 -1.00733 -0.00007 0.00000 -0.00038 -0.00038 -1.00771 D8 1.09856 0.00010 0.00000 0.00051 0.00051 1.09907 D9 -3.09525 -0.00039 0.00000 -0.00208 -0.00208 -3.09733 D10 -2.90249 -0.00659 0.00000 -0.03528 -0.03539 -2.93788 D11 0.04338 0.00132 0.00000 0.00707 0.00719 0.05056 Item Value Threshold Converged? Maximum Force 0.009705 0.000450 NO RMS Force 0.003375 0.000300 NO Maximum Displacement 0.050980 0.001800 NO RMS Displacement 0.018550 0.001200 NO Predicted change in Energy=-1.866093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.812743 -0.508675 -0.003049 2 1 0 -2.623980 0.097635 -0.383652 3 1 0 -1.787710 -1.500156 -0.457354 4 1 0 -1.936322 -0.727612 1.061952 5 6 0 1.902431 -0.153089 0.051290 6 1 0 2.123682 0.480818 -0.804257 7 1 0 1.980728 0.434041 0.964424 8 1 0 2.561867 -1.012520 0.080365 9 6 0 -0.492231 0.177172 -0.176278 10 8 0 -0.310781 1.394921 -0.232893 11 8 0 0.551124 -0.719710 -0.064417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081932 0.000000 3 H 1.090897 1.804915 0.000000 4 H 1.094272 1.801021 1.710907 0.000000 5 C 3.732548 4.554167 3.961117 4.010927 0.000000 6 H 4.137206 4.781635 4.398135 4.628895 1.087544 7 H 4.026803 4.809763 4.468075 4.086837 1.088423 8 H 4.404319 5.323605 4.409733 4.612850 1.083662 9 C 1.498047 2.143288 2.137919 2.106477 2.428017 10 O 2.435651 2.656420 3.257786 2.970547 2.715769 11 O 2.374062 3.294124 2.496726 2.730596 1.469856 6 7 8 9 10 6 H 0.000000 7 H 1.775065 0.000000 8 H 1.790146 1.792155 0.000000 9 C 2.707316 2.735454 3.287666 0.000000 10 O 2.662452 2.758237 3.761118 1.232494 0.000000 11 O 2.112243 2.105569 2.037102 1.380398 2.289744 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.803125 -0.535484 0.044008 2 1 0 -2.626644 0.103027 -0.247016 3 1 0 -1.782002 -1.468322 -0.521167 4 1 0 -1.901170 -0.875731 1.079407 5 6 0 1.909965 -0.155114 0.057891 6 1 0 2.107727 0.574324 -0.724134 7 1 0 2.005124 0.324556 1.030273 8 1 0 2.575401 -1.006290 -0.025876 9 6 0 -0.491305 0.177480 -0.078294 10 8 0 -0.319014 1.395305 0.000829 11 8 0 0.560057 -0.716912 -0.092469 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9004377 4.0476112 2.9877017 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.0980552462 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.53D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001766 0.000087 -0.000168 Ang= 0.20 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=7020835. 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) = -268.372220000 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0029 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 0.007576754 -0.012297293 -0.000785595 2 1 -0.001457136 0.000310178 0.000925341 3 1 -0.002224177 0.003078248 -0.005399709 4 1 -0.003423941 0.006386222 0.000541632 5 6 0.000182902 0.000004880 -0.001874294 6 1 -0.000073471 -0.000028126 -0.000095531 7 1 0.000121310 -0.000095795 0.000029581 8 1 0.000008706 0.000013528 0.000234948 9 6 0.000304564 0.003554948 0.013845381 10 8 -0.000559918 -0.000213350 -0.005356293 11 8 -0.000455592 -0.000713438 -0.002065460 ------------------------------------------------------------------- Cartesian Forces: Max 0.013845381 RMS 0.004085459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006701184 RMS 0.002210036 Search for a local minimum. Step number 14 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 14 8 ITU= 0 0 0 0 1 -1 0 1 1 1 1 1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02883389 RMS(Int)= 0.00064869 Iteration 2 RMS(Cart)= 0.00081448 RMS(Int)= 0.00020593 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00020593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04455 0.00094 0.00000 0.00934 0.00934 2.05389 R2 2.06150 -0.00060 0.00000 -0.00593 -0.00593 2.05556 R3 2.06787 -0.00036 0.00000 -0.00362 -0.00362 2.06425 R4 2.83090 0.00020 0.00000 0.00197 0.00197 2.83287 R5 2.05516 0.00005 0.00000 0.00046 0.00046 2.05562 R6 2.05682 -0.00002 0.00000 -0.00016 -0.00016 2.05666 R7 2.04782 0.00000 0.00000 -0.00002 -0.00002 2.04780 R8 2.77763 0.00005 0.00000 0.00051 0.00051 2.77813 R9 2.32908 -0.00005 0.00000 -0.00048 -0.00048 2.32860 R10 2.60857 0.00005 0.00000 0.00051 0.00051 2.60909 A1 1.96063 -0.00224 0.00000 -0.02225 -0.02229 1.93834 A2 1.94961 -0.00340 0.00000 -0.03386 -0.03397 1.91564 A3 1.94303 -0.00099 0.00000 -0.00981 -0.00988 1.93315 A4 1.79883 0.00503 0.00000 0.05000 0.04947 1.84829 A5 1.92593 0.00112 0.00000 0.01112 0.01085 1.93679 A6 1.87936 0.00101 0.00000 0.01003 0.00971 1.88908 A7 1.90808 0.00008 0.00000 0.00079 0.00079 1.90887 A8 1.93861 0.00011 0.00000 0.00112 0.00112 1.93973 A9 1.92816 -0.00013 0.00000 -0.00131 -0.00131 1.92685 A10 1.94070 -0.00022 0.00000 -0.00217 -0.00217 1.93854 A11 1.91785 0.00013 0.00000 0.00127 0.00127 1.91911 A12 1.82950 0.00003 0.00000 0.00026 0.00026 1.82976 A13 2.19868 0.00040 0.00000 0.00394 0.00338 2.20206 A14 1.93845 0.00010 0.00000 0.00100 0.00044 1.93889 A15 2.13459 0.00039 0.00000 0.00383 0.00327 2.13786 A16 2.03844 0.00023 0.00000 0.00233 0.00233 2.04077 D1 0.46704 -0.00362 0.00000 -0.03603 -0.03602 0.43102 D2 -2.83457 0.00252 0.00000 0.02504 0.02508 -2.80948 D3 2.65647 -0.00642 0.00000 -0.06388 -0.06410 2.59237 D4 -0.64514 -0.00028 0.00000 -0.00280 -0.00300 -0.64813 D5 -1.67554 0.00056 0.00000 0.00559 0.00575 -1.66979 D6 1.30603 0.00670 0.00000 0.06666 0.06686 1.37289 D7 -1.00771 -0.00010 0.00000 -0.00100 -0.00100 -1.00871 D8 1.09907 0.00000 0.00000 -0.00003 -0.00003 1.09904 D9 -3.09733 -0.00018 0.00000 -0.00179 -0.00179 -3.09912 D10 -2.93788 -0.00522 0.00000 -0.05196 -0.05197 -2.98985 D11 0.05056 0.00066 0.00000 0.00652 0.00653 0.05709 Item Value Threshold Converged? Maximum Force 0.006701 0.000450 NO RMS Force 0.002210 0.000300 NO Maximum Displacement 0.096700 0.001800 NO RMS Displacement 0.028765 0.001200 NO Predicted change in Energy=-5.295544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810444 -0.521716 -0.000043 2 1 0 -2.613340 0.091182 -0.401299 3 1 0 -1.786422 -1.497573 -0.479980 4 1 0 -1.987493 -0.714123 1.060558 5 6 0 1.910625 -0.151621 0.045740 6 1 0 2.113778 0.471886 -0.822157 7 1 0 2.009295 0.445528 0.950262 8 1 0 2.570100 -1.011084 0.072452 9 6 0 -0.490534 0.175802 -0.136328 10 8 0 -0.316133 1.392971 -0.216961 11 8 0 0.556633 -0.718428 -0.036111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086872 0.000000 3 H 1.087757 1.792799 0.000000 4 H 1.092357 1.782478 1.739966 0.000000 5 C 3.739708 4.552478 3.969399 4.067136 0.000000 6 H 4.130693 4.761060 4.382626 4.666011 1.087785 7 H 4.053275 4.829185 4.497633 4.163084 1.088339 8 H 4.408390 5.320478 4.418274 4.672922 1.083651 9 C 1.499088 2.140952 2.144203 2.113147 2.430210 10 O 2.438450 2.646846 3.253640 2.977473 2.722724 11 O 2.375511 3.292045 2.508784 2.770430 1.470124 6 7 8 9 10 6 H 0.000000 7 H 1.775692 0.000000 8 H 1.791021 1.790747 0.000000 9 C 2.709330 2.739082 3.289342 0.000000 10 O 2.668169 2.769056 3.767437 1.232241 0.000000 11 O 2.111732 2.106645 2.037519 1.380670 2.291819 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.803885 -0.541140 0.032618 2 1 0 -2.617434 0.106791 -0.283000 3 1 0 -1.785561 -1.458424 -0.551736 4 1 0 -1.958336 -0.849626 1.069066 5 6 0 1.915735 -0.154220 0.044578 6 1 0 2.098403 0.561842 -0.753648 7 1 0 2.030388 0.340957 1.006938 8 1 0 2.579265 -1.007159 -0.036178 9 6 0 -0.490021 0.175626 -0.052673 10 8 0 -0.322483 1.395410 -0.002913 11 8 0 0.562770 -0.717408 -0.071910 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9168522 4.0300934 2.9764148 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9432878005 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.44D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001629 0.000384 -0.000011 Ang= 0.19 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=7020835. 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) = -268.373537771 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0029 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 0.002100253 -0.003592744 -0.001218907 2 1 0.001046872 -0.000207336 0.000840192 3 1 -0.000441431 0.000673967 -0.002428260 4 1 -0.001826539 0.002201381 0.000507949 5 6 -0.000106156 0.000188957 -0.001464277 6 1 -0.000043204 -0.000103524 0.000017963 7 1 0.000051085 0.000017891 0.000012027 8 1 -0.000027636 -0.000032629 0.000063540 9 6 0.000232140 0.001406300 0.006739421 10 8 -0.000326150 -0.000480571 -0.002582308 11 8 -0.000659233 -0.000071690 -0.000487340 ------------------------------------------------------------------- Cartesian Forces: Max 0.006739421 RMS 0.001678586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003387932 RMS 0.001154720 Search for a local minimum. Step number 15 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 15 8 ITU= 0 0 0 0 0 1 -1 0 1 1 1 1 1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95350. Iteration 1 RMS(Cart)= 0.10717629 RMS(Int)= 0.12384370 Iteration 2 RMS(Cart)= 0.09111887 RMS(Int)= 0.04413789 Iteration 3 RMS(Cart)= 0.04347448 RMS(Int)= 0.00127024 Iteration 4 RMS(Cart)= 0.00129355 RMS(Int)= 0.00001868 Iteration 5 RMS(Cart)= 0.00000085 RMS(Int)= 0.00001867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05389 -0.00120 -0.00610 0.00000 -0.00610 2.04780 R2 2.05556 0.00046 0.00595 0.00000 0.00595 2.06151 R3 2.06425 0.00040 -0.00068 0.00000 -0.00068 2.06357 R4 2.83287 -0.00055 -0.00210 0.00000 -0.00210 2.83077 R5 2.05562 -0.00008 0.00004 0.00000 0.00004 2.05566 R6 2.05666 0.00003 0.00001 0.00000 0.00001 2.05667 R7 2.04780 0.00001 0.00023 0.00000 0.00023 2.04804 R8 2.77813 -0.00016 -0.00059 0.00000 -0.00059 2.77754 R9 2.32860 -0.00035 -0.00246 0.00000 -0.00246 2.32614 R10 2.60909 -0.00074 0.00177 0.00000 0.00177 2.61086 A1 1.93834 -0.00028 -0.01269 0.00000 -0.01267 1.92567 A2 1.91564 -0.00126 0.00751 0.00000 0.00751 1.92314 A3 1.93315 -0.00148 -0.01692 0.00000 -0.01691 1.91624 A4 1.84829 0.00184 0.00738 0.00000 0.00738 1.85567 A5 1.93679 0.00000 -0.01483 0.00000 -0.01482 1.92197 A6 1.88908 0.00134 0.03137 0.00000 0.03137 1.92045 A7 1.90887 0.00003 -0.00030 0.00000 -0.00030 1.90857 A8 1.93973 0.00004 -0.00033 0.00000 -0.00033 1.93940 A9 1.92685 -0.00008 -0.00031 0.00000 -0.00031 1.92654 A10 1.93854 -0.00003 -0.00235 0.00000 -0.00235 1.93618 A11 1.91911 0.00010 0.00318 0.00000 0.00318 1.92229 A12 1.82976 -0.00007 0.00018 0.00000 0.00018 1.82994 A13 2.20206 -0.00003 0.00738 0.00000 0.00744 2.20950 A14 1.93889 0.00018 -0.00360 0.00000 -0.00354 1.93535 A15 2.13786 0.00015 0.00039 0.00000 0.00045 2.13831 A16 2.04077 -0.00047 0.00016 0.00000 0.00016 2.04093 D1 0.43102 -0.00177 -0.53041 0.00000 -0.53040 -0.09937 D2 -2.80948 0.00155 -0.43780 0.00000 -0.43779 3.03591 D3 2.59237 -0.00318 -0.56808 0.00000 -0.56808 2.02429 D4 -0.64813 0.00014 -0.47547 0.00000 -0.47548 -1.12361 D5 -1.66979 -0.00017 -0.54912 0.00000 -0.54912 -2.21891 D6 1.37289 0.00315 -0.45652 0.00000 -0.45652 0.91637 D7 -1.00871 -0.00010 0.00868 0.00000 0.00868 -1.00003 D8 1.09904 -0.00004 0.01018 0.00000 0.01018 1.10921 D9 -3.09912 -0.00007 0.00912 0.00000 0.00912 -3.09000 D10 -2.98985 -0.00339 -0.15238 0.00000 -0.15239 3.14095 D11 0.05709 -0.00022 -0.06375 0.00000 -0.06374 -0.00665 Item Value Threshold Converged? Maximum Force 0.003388 0.000450 NO RMS Force 0.001155 0.000300 NO Maximum Displacement 0.601084 0.001800 NO RMS Displacement 0.229872 0.001200 NO Predicted change in Energy=-7.770270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.811512 -0.524190 0.002271 2 1 0 -2.617090 0.192748 -0.104197 3 1 0 -1.891584 -1.300330 -0.760139 4 1 0 -1.884090 -1.032203 0.966175 5 6 0 1.910763 -0.141734 0.080254 6 1 0 2.093388 0.284323 -0.903844 7 1 0 2.045641 0.628377 0.837375 8 1 0 2.562999 -0.986874 0.267047 9 6 0 -0.491719 0.175264 -0.111071 10 8 0 -0.310764 1.359749 -0.392970 11 8 0 0.550031 -0.692306 0.155230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083647 0.000000 3 H 1.090906 1.784909 0.000000 4 H 1.091996 1.784233 1.747028 0.000000 5 C 3.742684 4.543935 4.062814 3.997337 0.000000 6 H 4.089375 4.778747 4.290896 4.588087 1.087808 7 H 4.111379 4.776755 4.666231 4.268126 1.088345 8 H 4.406873 5.325659 4.582213 4.501937 1.083774 9 C 1.497977 2.125453 2.135015 2.134744 2.430846 10 O 2.440837 2.600850 3.116060 3.169237 2.722787 11 O 2.372455 3.298678 2.677514 2.588070 1.469811 6 7 8 9 10 6 H 0.000000 7 H 1.775527 0.000000 8 H 1.790939 1.789405 0.000000 9 C 2.706134 2.746463 3.290113 0.000000 10 O 2.682812 2.757045 3.768392 1.230941 0.000000 11 O 2.111254 2.108643 2.037477 1.381607 2.291816 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.805587 -0.539685 0.000312 2 1 0 -2.613290 0.175112 0.105057 3 1 0 -1.922631 -1.111555 -0.921285 4 1 0 -1.835206 -1.264121 0.816872 5 6 0 1.917350 -0.155730 -0.000744 6 1 0 2.055754 0.494888 -0.861480 7 1 0 2.088883 0.412011 0.911802 8 1 0 2.575218 -1.015506 -0.051339 9 6 0 -0.490529 0.177637 -0.001852 10 8 0 -0.319547 1.396644 0.000066 11 8 0 0.560031 -0.719664 0.001694 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9269260 4.0307052 2.9721716 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9499517047 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.30D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Lowest energy guess from the checkpoint file: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000932 0.000200 -0.000017 Ang= 0.11 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 -0.018333 -0.003944 0.001009 Ang= -2.15 deg. Keep R1 ints in memory in canonical form, NReq=7020835. 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) = -268.374105536 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0029 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 0.001484762 -0.002843794 0.002051035 2 1 -0.000892115 0.000307799 -0.000763900 3 1 -0.000639256 0.001072638 -0.001123253 4 1 -0.000245453 0.001526953 -0.000528949 5 6 0.000113740 0.000187575 0.000276885 6 1 -0.000133519 -0.000059535 -0.000111899 7 1 -0.000087700 -0.000002467 -0.000105338 8 1 -0.000099301 -0.000063983 -0.000020461 9 6 0.001240218 -0.001288974 0.001812701 10 8 -0.000313620 0.000711937 -0.000687942 11 8 -0.000427756 0.000451851 -0.000798879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002843794 RMS 0.000957368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001159373 RMS 0.000538719 Search for a local minimum. Step number 16 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 8 16 ITU= 0 0 0 0 0 0 1 -1 0 1 1 1 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00585 0.01627 0.03625 0.05374 Eigenvalues --- 0.09130 0.10048 0.10694 0.15912 0.15941 Eigenvalues --- 0.16022 0.16064 0.16870 0.18258 0.24270 Eigenvalues --- 0.25014 0.27472 0.32382 0.33795 0.35036 Eigenvalues --- 0.35056 0.35212 0.35535 0.35598 0.36866 Eigenvalues --- 0.49294 0.89886 RFO step: Lambda=-3.64680189D-04 EMin= 2.42310866D-05 Quartic linear search produced a step of -0.13940. Iteration 1 RMS(Cart)= 0.08959582 RMS(Int)= 0.00971024 Iteration 2 RMS(Cart)= 0.01312026 RMS(Int)= 0.00020227 Iteration 3 RMS(Cart)= 0.00015352 RMS(Int)= 0.00013930 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04780 0.00094 -0.00004 0.00666 0.00662 2.05442 R2 2.06151 0.00007 0.00004 -0.00048 -0.00044 2.06108 R3 2.06357 -0.00116 0.00000 -0.00849 -0.00849 2.05508 R4 2.83077 0.00020 -0.00001 0.00333 0.00332 2.83408 R5 2.05566 0.00006 0.00000 0.00070 0.00070 2.05636 R6 2.05667 -0.00009 0.00000 -0.00102 -0.00102 2.05566 R7 2.04804 -0.00002 0.00000 -0.00033 -0.00033 2.04771 R8 2.77754 -0.00017 0.00000 -0.00054 -0.00055 2.77699 R9 2.32614 0.00080 -0.00002 0.00253 0.00251 2.32866 R10 2.61086 -0.00095 0.00001 -0.00798 -0.00797 2.60289 A1 1.92567 -0.00093 -0.00009 -0.03024 -0.03061 1.89506 A2 1.92314 -0.00020 0.00005 -0.01654 -0.01646 1.90668 A3 1.91624 -0.00001 -0.00012 -0.01066 -0.01090 1.90534 A4 1.85567 0.00109 0.00005 0.04426 0.04391 1.89958 A5 1.92197 -0.00005 -0.00010 -0.00261 -0.00306 1.91891 A6 1.92045 0.00012 0.00021 0.01727 0.01730 1.93774 A7 1.90857 0.00009 0.00000 0.00071 0.00071 1.90928 A8 1.93940 0.00009 0.00000 0.00088 0.00087 1.94027 A9 1.92654 -0.00026 0.00000 -0.00641 -0.00642 1.92012 A10 1.93618 0.00016 -0.00002 0.00425 0.00423 1.94042 A11 1.92229 0.00001 0.00002 0.00123 0.00124 1.92354 A12 1.82994 -0.00011 0.00000 -0.00079 -0.00079 1.82915 A13 2.20950 -0.00092 0.00004 -0.01494 -0.01511 2.19439 A14 1.93535 0.00078 -0.00003 0.01405 0.01379 1.94914 A15 2.13831 0.00014 -0.00001 0.00111 0.00088 2.13919 A16 2.04093 -0.00041 0.00000 -0.00343 -0.00343 2.03750 D1 -0.09937 0.00010 -0.00361 0.19811 0.19443 0.09505 D2 3.03591 0.00069 -0.00298 0.23590 0.23274 -3.01454 D3 2.02429 -0.00110 -0.00386 0.15174 0.14789 2.17218 D4 -1.12361 -0.00050 -0.00323 0.18953 0.18620 -0.93741 D5 -2.21891 0.00028 -0.00373 0.21446 0.21095 -2.00796 D6 0.91637 0.00087 -0.00310 0.25225 0.24926 1.16563 D7 -1.00003 -0.00008 0.00006 -0.05894 -0.05888 -1.05891 D8 1.10921 -0.00013 0.00007 -0.06141 -0.06134 1.04787 D9 -3.09000 0.00001 0.00006 -0.05621 -0.05615 3.13704 D10 3.14095 -0.00038 -0.00103 -0.05177 -0.05296 3.08799 D11 -0.00665 0.00019 -0.00043 -0.01586 -0.01613 -0.02278 Item Value Threshold Converged? Maximum Force 0.001159 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.301977 0.001800 NO RMS Displacement 0.099268 0.001200 NO Predicted change in Energy=-2.331415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809301 -0.534858 0.005893 2 1 0 -2.595319 0.166024 -0.263996 3 1 0 -1.815869 -1.357139 -0.710614 4 1 0 -2.008681 -0.932288 0.998342 5 6 0 1.916797 -0.143585 0.049277 6 1 0 2.075402 0.288025 -0.936973 7 1 0 2.055894 0.624904 0.806508 8 1 0 2.578247 -0.984886 0.219228 9 6 0 -0.485898 0.169458 -0.035781 10 8 0 -0.317620 1.373685 -0.235810 11 8 0 0.562412 -0.706516 0.140058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087152 0.000000 3 H 1.090675 1.768342 0.000000 4 H 1.087501 1.773113 1.771498 0.000000 5 C 3.746837 4.533563 3.997868 4.114871 0.000000 6 H 4.081305 4.720531 4.230815 4.681276 1.088178 7 H 4.114094 4.794823 4.606594 4.356882 1.087806 8 H 4.415724 5.322019 4.506822 4.652924 1.083599 9 C 1.499732 2.121733 2.134180 2.145256 2.424495 10 O 2.434353 2.578207 3.150808 3.114536 2.715880 11 O 2.381699 3.300886 2.608290 2.719953 1.469521 6 7 8 9 10 6 H 0.000000 7 H 1.775836 0.000000 8 H 1.791636 1.791418 0.000000 9 C 2.717805 2.716172 3.284285 0.000000 10 O 2.719713 2.698271 3.762441 1.232271 0.000000 11 O 2.106715 2.108868 2.036504 1.377390 2.289753 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.808926 -0.536651 -0.012022 2 1 0 -2.600434 0.196286 -0.146996 3 1 0 -1.838436 -1.237722 -0.847007 4 1 0 -1.980732 -1.083695 0.912037 5 6 0 1.917953 -0.150465 -0.016128 6 1 0 2.049275 0.429313 -0.927580 7 1 0 2.080960 0.491372 0.846888 8 1 0 2.581674 -1.006814 0.001962 9 6 0 -0.485311 0.167865 0.017923 10 8 0 -0.319505 1.388833 0.002495 11 8 0 0.565180 -0.722987 0.025263 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0098563 4.0175888 2.9746319 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.0123288724 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.30D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.013568 0.002556 0.000469 Ang= 1.58 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=7020835. 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) = -268.373927133 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0029 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 -0.001076680 0.002303339 -0.003673876 2 1 0.000774676 0.000607570 0.001314931 3 1 0.000609189 -0.001375335 0.002435361 4 1 0.000498337 -0.002086203 0.001016964 5 6 0.000202103 0.000231643 0.000667541 6 1 0.000187746 -0.000021411 0.000117252 7 1 0.000216284 0.000007511 -0.000008275 8 1 0.000072833 0.000038261 -0.000015579 9 6 -0.001576526 0.000665107 -0.003302022 10 8 0.000712617 0.000358364 0.001098663 11 8 -0.000620578 -0.000728846 0.000349041 ------------------------------------------------------------------- Cartesian Forces: Max 0.003673876 RMS 0.001277365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002155476 RMS 0.000927265 Search for a local minimum. Step number 17 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 7 8 16 17 DE= 1.78D-04 DEPred=-2.33D-04 R=-7.65D-01 Trust test=-7.65D-01 RLast= 5.22D-01 DXMaxT set to 3.00D-01 ITU= -1 0 0 0 0 0 0 1 -1 0 1 1 1 1 1 -1 0 Eigenvalues --- 0.00002 0.00636 0.02364 0.04694 0.05920 Eigenvalues --- 0.09197 0.10079 0.10705 0.15794 0.15905 Eigenvalues --- 0.16035 0.16068 0.16810 0.18070 0.24497 Eigenvalues --- 0.25059 0.27152 0.32415 0.33824 0.35038 Eigenvalues --- 0.35056 0.35223 0.35506 0.35577 0.36887 Eigenvalues --- 0.49057 0.89625 Eigenvalue 1 is 2.27D-05 Eigenvector: D3 D5 D4 D6 D1 1 -0.43509 -0.43166 -0.40734 -0.40391 -0.39621 D2 D10 A1 A2 A6 1 -0.36845 -0.02975 -0.02252 0.02105 0.01795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-1.14122742D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.33567 0.66433 Iteration 1 RMS(Cart)= 0.03933711 RMS(Int)= 0.00076398 Iteration 2 RMS(Cart)= 0.00107060 RMS(Int)= 0.00003335 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00003335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05442 -0.00050 -0.00440 0.00099 -0.00341 2.05100 R2 2.06108 -0.00057 0.00029 -0.00153 -0.00124 2.05984 R3 2.05508 0.00160 0.00564 0.00089 0.00654 2.06162 R4 2.83408 -0.00042 -0.00220 0.00004 -0.00216 2.83192 R5 2.05636 -0.00009 -0.00047 -0.00005 -0.00051 2.05585 R6 2.05566 0.00003 0.00068 -0.00004 0.00063 2.05629 R7 2.04771 0.00001 0.00022 -0.00007 0.00015 2.04786 R8 2.77699 0.00068 0.00036 0.00050 0.00086 2.77785 R9 2.32866 0.00027 -0.00167 0.00069 -0.00098 2.32767 R10 2.60289 0.00048 0.00529 -0.00089 0.00440 2.60729 A1 1.89506 0.00168 0.02034 0.00440 0.02471 1.91977 A2 1.90668 0.00055 0.01094 -0.00462 0.00631 1.91299 A3 1.90534 -0.00055 0.00724 -0.00035 0.00687 1.91221 A4 1.89958 -0.00173 -0.02917 0.00084 -0.02821 1.87137 A5 1.91891 0.00072 0.00203 0.00496 0.00703 1.92594 A6 1.93774 -0.00062 -0.01149 -0.00508 -0.01651 1.92123 A7 1.90928 -0.00015 -0.00047 0.00004 -0.00043 1.90886 A8 1.94027 -0.00018 -0.00058 -0.00022 -0.00079 1.93948 A9 1.92012 0.00025 0.00426 0.00029 0.00456 1.92468 A10 1.94042 -0.00018 -0.00281 0.00039 -0.00242 1.93799 A11 1.92354 0.00027 -0.00083 -0.00003 -0.00086 1.92268 A12 1.82915 0.00000 0.00053 -0.00049 0.00004 1.82919 A13 2.19439 0.00176 0.01004 -0.00031 0.00967 2.20406 A14 1.94914 -0.00172 -0.00916 0.00034 -0.00888 1.94026 A15 2.13919 0.00001 -0.00058 0.00030 -0.00034 2.13886 A16 2.03750 0.00074 0.00228 0.00010 0.00237 2.03988 D1 0.09505 0.00001 -0.12916 0.11992 -0.00926 0.08579 D2 -3.01454 -0.00167 -0.15462 0.10854 -0.04608 -3.06062 D3 2.17218 0.00216 -0.09825 0.12805 0.02986 2.20204 D4 -0.93741 0.00048 -0.12370 0.11667 -0.00696 -0.94438 D5 -2.00796 0.00007 -0.14014 0.12909 -0.01110 -2.01906 D6 1.16563 -0.00161 -0.16559 0.11771 -0.04792 1.11771 D7 -1.05891 -0.00006 0.03911 -0.00791 0.03120 -1.02771 D8 1.04787 0.00009 0.04075 -0.00769 0.03306 1.08093 D9 3.13704 0.00002 0.03730 -0.00753 0.02978 -3.11637 D10 3.08799 0.00181 0.03518 0.02080 0.05599 -3.13920 D11 -0.02278 0.00016 0.01072 0.00985 0.02056 -0.00222 Item Value Threshold Converged? Maximum Force 0.002155 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.099670 0.001800 NO RMS Displacement 0.039365 0.001200 NO Predicted change in Energy=-2.387995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810615 -0.529014 0.001720 2 1 0 -2.608699 0.167340 -0.235188 3 1 0 -1.834999 -1.372578 -0.688170 4 1 0 -1.959501 -0.928591 1.005895 5 6 0 1.913591 -0.144166 0.059584 6 1 0 2.090722 0.324094 -0.906283 7 1 0 2.045684 0.593933 0.848134 8 1 0 2.569843 -0.993682 0.207971 9 6 0 -0.489918 0.174256 -0.081561 10 8 0 -0.315761 1.375936 -0.288553 11 8 0 0.555718 -0.704706 0.112583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085345 0.000000 3 H 1.090019 1.781896 0.000000 4 H 1.090960 1.778429 1.755699 0.000000 5 C 3.744485 4.542580 4.014980 4.063455 0.000000 6 H 4.095448 4.749684 4.282238 4.650801 1.087907 7 H 4.104689 4.797796 4.613794 4.287712 1.088141 8 H 4.409860 5.325567 4.511016 4.599552 1.083680 9 C 1.498587 2.124354 2.137735 2.135065 2.428616 10 O 2.438787 2.592511 3.165771 3.112607 2.720648 11 O 2.375435 3.300749 2.608216 2.678518 1.469977 6 7 8 9 10 6 H 0.000000 7 H 1.775618 0.000000 8 H 1.790992 1.790271 0.000000 9 C 2.713360 2.733083 3.287864 0.000000 10 O 2.697985 2.734961 3.766741 1.231752 0.000000 11 O 2.110155 2.108909 2.036984 1.379718 2.291170 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.806812 -0.538756 -0.000260 2 1 0 -2.611300 0.184961 -0.083963 3 1 0 -1.855634 -1.247579 -0.826896 4 1 0 -1.922569 -1.109754 0.922104 5 6 0 1.917838 -0.153852 0.000589 6 1 0 2.063217 0.478124 -0.872917 7 1 0 2.077451 0.434238 0.902101 8 1 0 2.577367 -1.013343 -0.025081 9 6 0 -0.488552 0.173951 -0.002124 10 8 0 -0.319553 1.394051 0.000358 11 8 0 0.561630 -0.720889 -0.000931 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9557914 4.0257992 2.9725818 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9633554331 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.30D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003696 -0.000671 -0.000251 Ang= -0.43 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=7020835. 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) = -268.374168452 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0029 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 0.000240132 -0.000508343 -0.000012795 2 1 -0.000047049 0.000145353 0.000077192 3 1 -0.000018432 0.000167583 0.000032149 4 1 -0.000068756 0.000125213 -0.000006397 5 6 0.000060920 0.000097596 0.000302033 6 1 -0.000081364 -0.000042565 -0.000038259 7 1 0.000018849 0.000007089 -0.000051050 8 1 -0.000010936 -0.000025604 -0.000003936 9 6 0.000177918 -0.000216089 0.000018356 10 8 0.000006848 0.000169697 -0.000059466 11 8 -0.000278130 0.000080071 -0.000257827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508343 RMS 0.000153239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308263 RMS 0.000094707 Search for a local minimum. Step number 18 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 7 8 16 17 18 DE= -2.41D-04 DEPred=-2.39D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 5.0454D-01 3.5729D-01 Trust test= 1.01D+00 RLast= 1.19D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 0 0 0 0 0 0 1 -1 0 1 1 1 1 1 -1 0 Eigenvalues --- 0.00018 0.00630 0.02161 0.03711 0.06126 Eigenvalues --- 0.09178 0.10062 0.10685 0.11733 0.15945 Eigenvalues --- 0.16035 0.16044 0.16652 0.17473 0.21511 Eigenvalues --- 0.24987 0.26253 0.32288 0.33938 0.35035 Eigenvalues --- 0.35053 0.35238 0.35471 0.35581 0.36824 Eigenvalues --- 0.48045 0.88799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-8.79968105D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.72301 0.08374 0.19326 Iteration 1 RMS(Cart)= 0.02590015 RMS(Int)= 0.00043549 Iteration 2 RMS(Cart)= 0.00045858 RMS(Int)= 0.00000795 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05100 0.00011 -0.00033 0.00062 0.00029 2.05129 R2 2.05984 -0.00015 0.00043 0.00014 0.00057 2.06041 R3 2.06162 -0.00004 -0.00017 -0.00095 -0.00112 2.06050 R4 2.83192 -0.00005 -0.00004 0.00006 0.00002 2.83194 R5 2.05585 0.00000 0.00001 0.00003 0.00004 2.05588 R6 2.05629 -0.00003 0.00002 -0.00015 -0.00013 2.05616 R7 2.04786 0.00001 0.00002 -0.00001 0.00001 2.04787 R8 2.77785 0.00000 -0.00013 0.00021 0.00007 2.77793 R9 2.32767 0.00018 -0.00021 0.00044 0.00023 2.32790 R10 2.60729 -0.00031 0.00032 -0.00112 -0.00080 2.60649 A1 1.91977 0.00005 -0.00093 -0.00189 -0.00280 1.91696 A2 1.91299 -0.00006 0.00143 0.00145 0.00288 1.91587 A3 1.91221 -0.00013 0.00020 -0.00155 -0.00134 1.91086 A4 1.87137 0.00007 -0.00067 0.00111 0.00046 1.87183 A5 1.92594 0.00004 -0.00136 -0.00023 -0.00157 1.92437 A6 1.92123 0.00004 0.00123 0.00119 0.00243 1.92366 A7 1.90886 0.00003 -0.00002 0.00019 0.00017 1.90903 A8 1.93948 0.00003 0.00005 0.00000 0.00005 1.93952 A9 1.92468 -0.00017 -0.00002 -0.00089 -0.00091 1.92376 A10 1.93799 0.00003 -0.00015 0.00059 0.00044 1.93843 A11 1.92268 0.00010 0.00000 0.00030 0.00030 1.92298 A12 1.82919 -0.00001 0.00014 -0.00021 -0.00007 1.82912 A13 2.20406 0.00002 0.00024 -0.00014 0.00012 2.20418 A14 1.94026 -0.00010 -0.00020 -0.00017 -0.00036 1.93990 A15 2.13886 0.00007 -0.00008 0.00031 0.00025 2.13911 A16 2.03988 -0.00006 0.00000 -0.00005 -0.00005 2.03983 D1 0.08579 -0.00003 -0.03501 -0.01871 -0.05372 0.03207 D2 -3.06062 -0.00010 -0.03221 -0.01808 -0.05028 -3.11091 D3 2.20204 -0.00004 -0.03685 -0.02222 -0.05907 2.14297 D4 -0.94438 -0.00010 -0.03406 -0.02159 -0.05563 -1.00001 D5 -2.01906 0.00010 -0.03769 -0.02026 -0.05797 -2.07703 D6 1.11771 0.00004 -0.03490 -0.01963 -0.05453 1.06318 D7 -1.02771 -0.00004 0.00274 -0.00708 -0.00435 -1.03205 D8 1.08093 -0.00006 0.00270 -0.00722 -0.00453 1.07641 D9 -3.11637 0.00002 0.00260 -0.00650 -0.00389 -3.12026 D10 -3.13920 0.00015 -0.00527 0.00513 -0.00014 -3.13934 D11 -0.00222 0.00009 -0.00258 0.00573 0.00315 0.00093 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.074099 0.001800 NO RMS Displacement 0.025899 0.001200 NO Predicted change in Energy=-3.830553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810330 -0.529044 0.003455 2 1 0 -2.610241 0.177123 -0.195976 3 1 0 -1.852292 -1.348127 -0.714976 4 1 0 -1.939677 -0.962323 0.995646 5 6 0 1.913240 -0.143151 0.064777 6 1 0 2.093414 0.306711 -0.909259 7 1 0 2.042352 0.609726 0.839640 8 1 0 2.568825 -0.989827 0.231267 9 6 0 -0.489543 0.173212 -0.086840 10 8 0 -0.314803 1.371226 -0.314305 11 8 0 0.555119 -0.702703 0.122704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085497 0.000000 3 H 1.090321 1.780516 0.000000 4 H 1.090369 1.779876 1.755765 0.000000 5 C 3.744015 4.542296 4.029792 4.047535 0.000000 6 H 4.095211 4.759195 4.283087 4.637342 1.087927 7 H 4.103555 4.786050 4.627988 4.283951 1.088074 8 H 4.409220 5.326072 4.535420 4.572923 1.083684 9 C 1.498598 2.123508 2.136847 2.136377 2.428259 10 O 2.438975 2.590159 3.149491 3.130757 2.720518 11 O 2.374811 3.300781 2.629432 2.655831 1.470016 6 7 8 9 10 6 H 0.000000 7 H 1.775689 0.000000 8 H 1.791041 1.790492 0.000000 9 C 2.714012 2.731190 3.287472 0.000000 10 O 2.699383 2.732700 3.766634 1.231873 0.000000 11 O 2.109553 2.109106 2.036968 1.379295 2.291052 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.806537 -0.538902 0.000433 2 1 0 -2.611607 0.188556 -0.030707 3 1 0 -1.876314 -1.204968 -0.859967 4 1 0 -1.900769 -1.155272 0.894924 5 6 0 1.917643 -0.154024 0.000629 6 1 0 2.063363 0.475378 -0.874701 7 1 0 2.076413 0.436652 0.900518 8 1 0 2.576980 -1.013744 -0.022329 9 6 0 -0.488360 0.173982 -0.000784 10 8 0 -0.319363 1.394207 -0.000034 11 8 0 0.561295 -0.720825 -0.001142 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9540430 4.0271210 2.9731601 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9752763645 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.30D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002501 -0.000460 0.000041 Ang= -0.29 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=7020835. 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) = -268.374173230 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0029 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 0.000092317 -0.000143032 -0.000313646 2 1 -0.000047168 0.000016960 0.000116490 3 1 -0.000005561 0.000093041 0.000050739 4 1 -0.000043626 0.000072019 0.000109752 5 6 0.000030007 0.000024299 0.000049457 6 1 0.000009802 -0.000017311 -0.000004891 7 1 0.000000463 0.000007333 -0.000019788 8 1 -0.000000742 -0.000001528 0.000006464 9 6 0.000037475 -0.000102740 0.000029961 10 8 -0.000009210 0.000036236 0.000009420 11 8 -0.000063757 0.000014723 -0.000033957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313646 RMS 0.000077550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102020 RMS 0.000041352 Search for a local minimum. Step number 19 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 8 16 17 18 19 DE= -4.78D-06 DEPred=-3.83D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 6.0089D-01 4.0724D-01 Trust test= 1.25D+00 RLast= 1.36D-01 DXMaxT set to 4.07D-01 ITU= 1 1 -1 0 0 0 0 0 0 1 -1 0 1 1 1 1 1 -1 0 Eigenvalues --- 0.00014 0.00566 0.02487 0.03498 0.06307 Eigenvalues --- 0.08715 0.10066 0.10614 0.11845 0.16016 Eigenvalues --- 0.16025 0.16044 0.16586 0.17682 0.21519 Eigenvalues --- 0.25003 0.26357 0.32257 0.34210 0.35030 Eigenvalues --- 0.35053 0.35104 0.35409 0.35586 0.36765 Eigenvalues --- 0.48104 0.88762 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-2.18334521D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24391 -0.38701 0.04605 0.09705 Iteration 1 RMS(Cart)= 0.01717622 RMS(Int)= 0.00018975 Iteration 2 RMS(Cart)= 0.00019672 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05129 0.00002 -0.00008 0.00010 0.00002 2.05131 R2 2.06041 -0.00010 0.00036 -0.00018 0.00017 2.06058 R3 2.06050 0.00008 -0.00038 0.00008 -0.00030 2.06020 R4 2.83194 -0.00001 -0.00001 0.00007 0.00007 2.83201 R5 2.05588 0.00000 0.00001 0.00002 0.00004 2.05592 R6 2.05616 -0.00001 -0.00002 -0.00003 -0.00005 2.05611 R7 2.04787 0.00000 0.00001 -0.00002 -0.00001 2.04786 R8 2.77793 0.00004 -0.00005 0.00012 0.00007 2.77800 R9 2.32790 0.00003 -0.00005 0.00005 0.00000 2.32790 R10 2.60649 -0.00004 -0.00005 -0.00014 -0.00019 2.60630 A1 1.91696 0.00002 -0.00125 -0.00022 -0.00146 1.91550 A2 1.91587 -0.00009 0.00140 -0.00090 0.00050 1.91638 A3 1.91086 0.00004 -0.00025 0.00083 0.00058 1.91144 A4 1.87183 0.00005 -0.00011 0.00081 0.00071 1.87253 A5 1.92437 0.00004 -0.00109 0.00007 -0.00101 1.92336 A6 1.92366 -0.00005 0.00128 -0.00061 0.00067 1.92434 A7 1.90903 -0.00001 0.00004 -0.00005 -0.00001 1.90902 A8 1.93952 -0.00001 0.00004 -0.00011 -0.00007 1.93946 A9 1.92376 0.00000 -0.00025 0.00018 -0.00007 1.92370 A10 1.93843 0.00000 0.00004 0.00012 0.00016 1.93859 A11 1.92298 0.00001 0.00008 -0.00008 0.00000 1.92298 A12 1.82912 0.00000 0.00005 -0.00007 -0.00001 1.82911 A13 2.20418 -0.00004 0.00011 -0.00067 -0.00055 2.20363 A14 1.93990 0.00004 -0.00015 0.00069 0.00055 1.94045 A15 2.13911 0.00000 0.00002 -0.00002 0.00001 2.13911 A16 2.03983 0.00000 -0.00002 -0.00005 -0.00007 2.03976 D1 0.03207 -0.00006 -0.03065 -0.00389 -0.03453 -0.00246 D2 -3.11091 -0.00009 -0.02826 -0.00512 -0.03338 3.13890 D3 2.14297 0.00001 -0.03303 -0.00359 -0.03662 2.10635 D4 -1.00001 -0.00002 -0.03064 -0.00482 -0.03546 -1.03547 D5 -2.07703 0.00007 -0.03302 -0.00293 -0.03596 -2.11299 D6 1.06318 0.00003 -0.03063 -0.00416 -0.03480 1.02838 D7 -1.03205 -0.00003 0.00019 -0.00465 -0.00446 -1.03651 D8 1.07641 -0.00003 0.00012 -0.00464 -0.00452 1.07189 D9 -3.12026 -0.00002 0.00024 -0.00458 -0.00434 -3.12460 D10 -3.13934 0.00002 -0.00291 0.00050 -0.00240 3.14144 D11 0.00093 -0.00001 -0.00061 -0.00068 -0.00130 -0.00037 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.048574 0.001800 NO RMS Displacement 0.017176 0.001200 NO Predicted change in Energy=-1.288814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810448 -0.528953 0.003755 2 1 0 -2.611640 0.182474 -0.170272 3 1 0 -1.863621 -1.331224 -0.732816 4 1 0 -1.927827 -0.983990 0.987483 5 6 0 1.913309 -0.142519 0.067599 6 1 0 2.095801 0.293186 -0.912446 7 1 0 2.040317 0.621573 0.831718 8 1 0 2.568601 -0.986586 0.247888 9 6 0 -0.489245 0.172236 -0.089279 10 8 0 -0.314287 1.368083 -0.327718 11 8 0 0.555104 -0.701456 0.130219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085506 0.000000 3 H 1.090413 1.779682 0.000000 4 H 1.090209 1.780066 1.756167 0.000000 5 C 3.744299 4.542837 4.039664 4.038389 0.000000 6 H 4.095622 4.766874 4.283456 4.629308 1.087947 7 H 4.103367 4.778859 4.637015 4.283486 1.088046 8 H 4.409660 5.326956 4.552488 4.556849 1.083679 9 C 1.498633 2.123965 2.136221 2.136771 2.428158 10 O 2.438672 2.590037 3.138597 3.140941 2.720363 11 O 2.375202 3.301499 2.644175 2.641907 1.470053 6 7 8 9 10 6 H 0.000000 7 H 1.775676 0.000000 8 H 1.791014 1.790563 0.000000 9 C 2.715639 2.729253 3.287396 0.000000 10 O 2.702931 2.728686 3.766541 1.231874 0.000000 11 O 2.109552 2.109115 2.036987 1.379196 2.290969 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.806738 -0.538664 0.000121 2 1 0 -2.612141 0.189100 0.002752 3 1 0 -1.889866 -1.177069 -0.879954 4 1 0 -1.887863 -1.182445 0.876204 5 6 0 1.917733 -0.153833 -0.000143 6 1 0 2.064014 0.470604 -0.878955 7 1 0 2.075590 0.442020 0.896453 8 1 0 2.577241 -1.013542 -0.017770 9 6 0 -0.488234 0.173689 0.000001 10 8 0 -0.319404 1.393939 0.000025 11 8 0 0.561462 -0.720917 0.000150 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9573762 4.0264495 2.9731133 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9759085416 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.30D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001349 -0.000278 -0.000001 Ang= -0.16 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=7020835. 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) = -268.374174273 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0029 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 0.000104852 -0.000135920 -0.000154560 2 1 0.000027248 0.000059747 0.000019646 3 1 -0.000032236 -0.000002109 0.000041145 4 1 -0.000007756 -0.000007097 0.000049517 5 6 0.000016434 0.000021109 0.000026542 6 1 0.000011767 -0.000017624 -0.000000391 7 1 0.000002876 0.000006592 -0.000014320 8 1 -0.000001891 -0.000002955 0.000004501 9 6 -0.000093709 0.000051816 0.000124923 10 8 0.000050227 0.000066369 -0.000038504 11 8 -0.000077811 -0.000039927 -0.000058499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154560 RMS 0.000058275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099644 RMS 0.000038929 Search for a local minimum. Step number 20 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 8 16 17 18 19 20 DE= -1.04D-06 DEPred=-1.29D-06 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 8.65D-02 DXNew= 6.8490D-01 2.5948D-01 Trust test= 8.10D-01 RLast= 8.65D-02 DXMaxT set to 4.07D-01 ITU= 1 1 1 -1 0 0 0 0 0 0 1 -1 0 1 1 1 1 1 -1 0 Eigenvalues --- 0.00015 0.00468 0.02495 0.04225 0.06513 Eigenvalues --- 0.08200 0.10070 0.10608 0.13058 0.16007 Eigenvalues --- 0.16021 0.16050 0.16658 0.17640 0.21839 Eigenvalues --- 0.25006 0.26375 0.32196 0.34258 0.35037 Eigenvalues --- 0.35053 0.35184 0.35496 0.35681 0.36639 Eigenvalues --- 0.47973 0.88677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.63228243D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80936 0.44458 -0.25802 0.00289 0.00119 Iteration 1 RMS(Cart)= 0.00464583 RMS(Int)= 0.00001366 Iteration 2 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05131 0.00001 0.00008 0.00010 0.00017 2.05148 R2 2.06058 -0.00002 0.00012 -0.00012 -0.00001 2.06058 R3 2.06020 0.00005 -0.00024 0.00019 -0.00005 2.06014 R4 2.83201 -0.00004 0.00000 -0.00011 -0.00011 2.83189 R5 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R6 2.05611 0.00000 -0.00002 -0.00001 -0.00004 2.05607 R7 2.04786 0.00000 0.00000 -0.00001 0.00000 2.04786 R8 2.77800 0.00003 0.00000 0.00014 0.00014 2.77814 R9 2.32790 0.00008 0.00006 0.00008 0.00014 2.32805 R10 2.60630 -0.00003 -0.00018 -0.00002 -0.00019 2.60611 A1 1.91550 0.00002 -0.00050 0.00027 -0.00023 1.91527 A2 1.91638 0.00001 0.00063 -0.00034 0.00028 1.91666 A3 1.91144 -0.00010 -0.00047 -0.00038 -0.00084 1.91060 A4 1.87253 -0.00002 0.00005 0.00009 0.00014 1.87267 A5 1.92336 0.00009 -0.00023 0.00071 0.00048 1.92384 A6 1.92434 -0.00001 0.00054 -0.00034 0.00019 1.92453 A7 1.90902 -0.00001 0.00005 -0.00005 -0.00001 1.90901 A8 1.93946 -0.00001 0.00003 -0.00012 -0.00009 1.93937 A9 1.92370 0.00000 -0.00023 0.00013 -0.00010 1.92360 A10 1.93859 0.00000 0.00009 0.00001 0.00010 1.93869 A11 1.92298 0.00001 0.00008 0.00005 0.00013 1.92310 A12 1.82911 0.00000 -0.00001 -0.00002 -0.00003 1.82908 A13 2.20363 0.00009 0.00011 0.00024 0.00035 2.20398 A14 1.94045 -0.00010 -0.00018 -0.00024 -0.00041 1.94004 A15 2.13911 0.00001 0.00006 0.00000 0.00006 2.13917 A16 2.03976 0.00000 0.00000 0.00003 0.00003 2.03979 D1 -0.00246 -0.00004 -0.00725 -0.00121 -0.00847 -0.01093 D2 3.13890 -0.00001 -0.00650 -0.00073 -0.00722 3.13168 D3 2.10635 -0.00001 -0.00832 -0.00067 -0.00899 2.09736 D4 -1.03547 0.00001 -0.00756 -0.00018 -0.00774 -1.04321 D5 -2.11299 0.00001 -0.00807 -0.00033 -0.00840 -2.12139 D6 1.02838 0.00004 -0.00732 0.00016 -0.00716 1.02122 D7 -1.03651 -0.00003 -0.00031 -0.00383 -0.00414 -1.04065 D8 1.07189 -0.00002 -0.00035 -0.00377 -0.00412 1.06777 D9 -3.12460 -0.00002 -0.00022 -0.00374 -0.00396 -3.12856 D10 3.14144 -0.00002 0.00026 -0.00060 -0.00034 3.14110 D11 -0.00037 0.00001 0.00098 -0.00013 0.00085 0.00048 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.012307 0.001800 NO RMS Displacement 0.004646 0.001200 NO Predicted change in Energy=-3.692807D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810234 -0.529221 0.003814 2 1 0 -2.611355 0.183975 -0.163759 3 1 0 -1.866478 -1.327043 -0.737340 4 1 0 -1.924784 -0.989862 0.985233 5 6 0 1.913199 -0.142412 0.068051 6 1 0 2.097224 0.288642 -0.913762 7 1 0 2.039012 0.625286 0.828718 8 1 0 2.568207 -0.985634 0.253248 9 6 0 -0.489318 0.172365 -0.089358 10 8 0 -0.314258 1.367886 -0.329738 11 8 0 0.554851 -0.701159 0.131024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085598 0.000000 3 H 1.090410 1.779610 0.000000 4 H 1.090182 1.780297 1.756232 0.000000 5 C 3.744022 4.542230 4.042025 4.036026 0.000000 6 H 4.096227 4.769085 4.283981 4.627883 1.087947 7 H 4.102444 4.775529 4.638640 4.283092 1.088028 8 H 4.409227 5.326326 4.556782 4.552229 1.083678 9 C 1.498574 2.123372 2.136510 2.136838 2.428158 10 O 2.438896 2.589565 3.136585 3.143551 2.720441 11 O 2.374737 3.300791 2.647380 2.638487 1.470127 6 7 8 9 10 6 H 0.000000 7 H 1.775656 0.000000 8 H 1.790954 1.790609 0.000000 9 C 2.717234 2.727720 3.287371 0.000000 10 O 2.705752 2.726051 3.766635 1.231949 0.000000 11 O 2.109549 2.109257 2.037025 1.379094 2.290981 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.806514 -0.538873 0.000072 2 1 0 -2.611550 0.189366 0.010448 3 1 0 -1.893132 -1.170950 -0.884219 4 1 0 -1.884736 -1.188709 0.871903 5 6 0 1.917672 -0.153981 -0.000187 6 1 0 2.065224 0.467311 -0.881012 7 1 0 2.074473 0.445009 0.894480 8 1 0 2.577030 -1.013873 -0.014026 9 6 0 -0.488258 0.173815 0.000435 10 8 0 -0.319327 1.394127 -0.000089 11 8 0 0.561238 -0.720868 0.000153 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9550341 4.0271004 2.9732620 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9771981574 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.30D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000181 -0.000045 0.000019 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=7020835. 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) = -268.374174559 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0029 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 -0.000040071 0.000074518 -0.000076133 2 1 0.000003757 -0.000028484 0.000021542 3 1 0.000013745 0.000001679 0.000014625 4 1 -0.000008319 -0.000007479 0.000031048 5 6 -0.000001674 -0.000006666 0.000005500 6 1 0.000010120 -0.000011971 -0.000006060 7 1 -0.000005869 0.000004292 -0.000006434 8 1 -0.000001240 -0.000002520 0.000004235 9 6 -0.000025738 0.000023540 -0.000022905 10 8 -0.000000004 -0.000032780 0.000029243 11 8 0.000055291 -0.000014129 0.000005340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076133 RMS 0.000026501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053988 RMS 0.000018832 Search for a local minimum. Step number 21 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 8 16 17 18 19 20 21 DE= -2.85D-07 DEPred=-3.69D-07 R= 7.73D-01 Trust test= 7.73D-01 RLast= 2.09D-02 DXMaxT set to 4.07D-01 ITU= 0 1 1 1 -1 0 0 0 0 0 0 1 -1 0 1 1 1 1 1 -1 ITU= 0 Eigenvalues --- 0.00019 0.00301 0.02635 0.04477 0.06379 Eigenvalues --- 0.08429 0.10069 0.10578 0.15904 0.16007 Eigenvalues --- 0.16033 0.16525 0.16757 0.17677 0.23302 Eigenvalues --- 0.25106 0.26836 0.32336 0.34142 0.35030 Eigenvalues --- 0.35058 0.35143 0.35543 0.35904 0.36680 Eigenvalues --- 0.49718 0.90171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.07995320D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20145 -0.04654 -0.30542 0.14934 0.00117 Iteration 1 RMS(Cart)= 0.00249732 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05148 -0.00003 0.00000 0.00000 0.00000 2.05148 R2 2.06058 -0.00001 -0.00006 -0.00010 -0.00015 2.06042 R3 2.06014 0.00003 0.00010 0.00004 0.00015 2.06029 R4 2.83189 0.00001 -0.00001 0.00003 0.00002 2.83191 R5 2.05592 0.00000 0.00000 0.00002 0.00002 2.05594 R6 2.05607 0.00000 0.00000 -0.00003 -0.00003 2.05605 R7 2.04786 0.00000 0.00000 0.00000 0.00000 2.04785 R8 2.77814 0.00000 0.00003 0.00001 0.00004 2.77817 R9 2.32805 -0.00004 0.00000 0.00004 0.00003 2.32808 R10 2.60611 0.00005 0.00005 -0.00009 -0.00005 2.60606 A1 1.91527 0.00000 0.00012 0.00013 0.00026 1.91552 A2 1.91666 -0.00002 -0.00031 -0.00027 -0.00058 1.91608 A3 1.91060 0.00004 0.00011 0.00001 0.00013 1.91073 A4 1.87267 0.00000 0.00010 0.00013 0.00023 1.87291 A5 1.92384 -0.00002 0.00017 0.00008 0.00025 1.92409 A6 1.92453 -0.00001 -0.00020 -0.00009 -0.00029 1.92424 A7 1.90901 0.00000 -0.00003 0.00004 0.00001 1.90902 A8 1.93937 -0.00001 -0.00004 -0.00005 -0.00009 1.93928 A9 1.92360 0.00001 0.00010 -0.00024 -0.00013 1.92347 A10 1.93869 0.00000 -0.00002 0.00018 0.00016 1.93885 A11 1.92310 0.00000 -0.00002 0.00009 0.00007 1.92318 A12 1.82908 0.00000 0.00000 -0.00003 -0.00002 1.82905 A13 2.20398 -0.00001 -0.00004 -0.00009 -0.00013 2.20384 A14 1.94004 0.00003 0.00007 0.00011 0.00018 1.94021 A15 2.13917 -0.00002 -0.00002 -0.00002 -0.00004 2.13913 A16 2.03979 0.00001 0.00000 -0.00002 -0.00002 2.03978 D1 -0.01093 0.00000 0.00104 0.00445 0.00549 -0.00544 D2 3.13168 -0.00001 0.00100 0.00387 0.00487 3.13655 D3 2.09736 0.00002 0.00137 0.00468 0.00605 2.10341 D4 -1.04321 0.00001 0.00133 0.00410 0.00543 -1.03779 D5 -2.12139 0.00000 0.00148 0.00484 0.00631 -2.11508 D6 1.02122 -0.00001 0.00143 0.00426 0.00569 1.02691 D7 -1.04065 -0.00002 -0.00091 -0.00412 -0.00503 -1.04567 D8 1.06777 -0.00002 -0.00089 -0.00417 -0.00505 1.06271 D9 -3.12856 -0.00002 -0.00092 -0.00392 -0.00484 -3.13340 D10 3.14110 -0.00001 -0.00049 0.00096 0.00047 3.14157 D11 0.00048 -0.00002 -0.00053 0.00040 -0.00013 0.00035 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.009875 0.001800 NO RMS Displacement 0.002497 0.001200 NO Predicted change in Energy=-1.363332D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810254 -0.529290 0.003526 2 1 0 -2.611311 0.183463 -0.166219 3 1 0 -1.865161 -1.328385 -0.736237 4 1 0 -1.926426 -0.987986 0.985752 5 6 0 1.913302 -0.142563 0.067151 6 1 0 2.098564 0.287332 -0.914948 7 1 0 2.037733 0.626120 0.827031 8 1 0 2.568300 -0.985383 0.254196 9 6 0 -0.489299 0.172418 -0.088304 10 8 0 -0.314418 1.368813 -0.324512 11 8 0 0.555035 -0.701716 0.128698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085598 0.000000 3 H 1.090328 1.779703 0.000000 4 H 1.090260 1.780000 1.756380 0.000000 5 C 3.744125 4.542342 4.040840 4.037582 0.000000 6 H 4.097478 4.770148 4.284110 4.630296 1.087957 7 H 4.101237 4.774527 4.636430 4.283116 1.088014 8 H 4.409376 5.326474 4.555676 4.553871 1.083676 9 C 1.498583 2.123471 2.136638 2.136695 2.428141 10 O 2.438838 2.589562 3.138344 3.141634 2.720366 11 O 2.374867 3.300949 2.645406 2.640859 1.470146 6 7 8 9 10 6 H 0.000000 7 H 1.775660 0.000000 8 H 1.790909 1.790693 0.000000 9 C 2.719114 2.725725 3.287358 0.000000 10 O 2.709372 2.722179 3.766591 1.231966 0.000000 11 O 2.109478 2.109316 2.037021 1.379070 2.290947 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.806594 -0.538784 0.000079 2 1 0 -2.611636 0.189502 0.005384 3 1 0 -1.891357 -1.175301 -0.881100 4 1 0 -1.886896 -1.183989 0.875253 5 6 0 1.917701 -0.153940 -0.000028 6 1 0 2.066976 0.463356 -0.883381 7 1 0 2.072618 0.449121 0.892213 8 1 0 2.577105 -1.013861 -0.008765 9 6 0 -0.488231 0.173724 0.000144 10 8 0 -0.319287 1.394051 -0.000062 11 8 0 0.561279 -0.720905 -0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9559756 4.0268809 2.9732359 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9767766245 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.30D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000519 0.000085 0.000008 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=7020835. 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) = -268.374174851 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0029 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 -0.000039219 0.000078227 -0.000014135 2 1 0.000019701 -0.000012471 0.000003938 3 1 0.000013755 -0.000025821 0.000009857 4 1 0.000001177 -0.000026577 -0.000000430 5 6 -0.000015087 -0.000008427 0.000003397 6 1 0.000011856 -0.000007591 -0.000004818 7 1 -0.000001116 0.000000347 -0.000004533 8 1 0.000000123 -0.000001536 0.000002471 9 6 -0.000042716 0.000078268 -0.000021483 10 8 0.000005291 -0.000043540 0.000018621 11 8 0.000046234 -0.000030879 0.000007114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078268 RMS 0.000027227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053913 RMS 0.000015866 Search for a local minimum. Step number 22 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 8 16 17 18 19 20 21 22 DE= -2.92D-07 DEPred=-1.36D-07 R= 2.15D+00 Trust test= 2.15D+00 RLast= 1.64D-02 DXMaxT set to 4.07D-01 ITU= 0 0 1 1 1 -1 0 0 0 0 0 0 1 -1 0 1 1 1 1 1 ITU= -1 0 Eigenvalues --- 0.00018 0.00146 0.02491 0.04630 0.06059 Eigenvalues --- 0.09720 0.10082 0.10625 0.15888 0.16011 Eigenvalues --- 0.16079 0.16728 0.17099 0.17725 0.23706 Eigenvalues --- 0.25151 0.26772 0.32384 0.34066 0.35024 Eigenvalues --- 0.35059 0.35331 0.35545 0.35774 0.37220 Eigenvalues --- 0.49619 0.91045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.02679334D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.96426 -0.76646 -0.23001 -0.00477 0.03697 Iteration 1 RMS(Cart)= 0.00306038 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05148 -0.00003 0.00002 -0.00007 -0.00005 2.05143 R2 2.06042 0.00001 -0.00018 0.00007 -0.00011 2.06032 R3 2.06029 0.00001 0.00018 -0.00002 0.00016 2.06045 R4 2.83191 0.00000 -0.00001 0.00000 -0.00001 2.83190 R5 2.05594 0.00001 0.00002 0.00002 0.00004 2.05598 R6 2.05605 0.00000 -0.00003 -0.00002 -0.00004 2.05601 R7 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R8 2.77817 -0.00001 0.00006 -0.00004 0.00002 2.77819 R9 2.32808 -0.00005 0.00005 -0.00006 -0.00001 2.32807 R10 2.60606 0.00005 -0.00005 0.00010 0.00006 2.60612 A1 1.91552 0.00001 0.00035 0.00014 0.00049 1.91601 A2 1.91608 0.00000 -0.00062 0.00022 -0.00041 1.91568 A3 1.91073 0.00001 -0.00002 0.00005 0.00004 1.91077 A4 1.87291 -0.00002 0.00021 -0.00033 -0.00012 1.87279 A5 1.92409 -0.00001 0.00043 -0.00019 0.00024 1.92433 A6 1.92424 0.00001 -0.00036 0.00011 -0.00025 1.92399 A7 1.90902 0.00000 0.00000 0.00000 0.00000 1.90902 A8 1.93928 -0.00001 -0.00010 -0.00007 -0.00017 1.93911 A9 1.92347 0.00001 -0.00011 0.00000 -0.00011 1.92335 A10 1.93885 0.00000 0.00015 0.00001 0.00017 1.93902 A11 1.92318 0.00000 0.00008 0.00006 0.00015 1.92332 A12 1.82905 0.00000 -0.00003 0.00001 -0.00002 1.82903 A13 2.20384 0.00002 -0.00004 0.00009 0.00004 2.20389 A14 1.94021 -0.00001 0.00008 -0.00010 -0.00001 1.94020 A15 2.13913 -0.00001 -0.00004 0.00001 -0.00003 2.13910 A16 2.03978 0.00001 -0.00001 0.00001 0.00000 2.03978 D1 -0.00544 0.00000 0.00672 -0.00103 0.00569 0.00025 D2 3.13655 0.00000 0.00620 -0.00104 0.00516 -3.14147 D3 2.10341 0.00002 0.00742 -0.00095 0.00647 2.10988 D4 -1.03779 0.00002 0.00690 -0.00096 0.00594 -1.03185 D5 -2.11508 -0.00001 0.00773 -0.00140 0.00632 -2.10875 D6 1.02691 -0.00001 0.00721 -0.00141 0.00579 1.03271 D7 -1.04567 -0.00001 -0.00536 -0.00165 -0.00702 -1.05269 D8 1.06271 -0.00001 -0.00538 -0.00162 -0.00700 1.05571 D9 -3.13340 -0.00001 -0.00517 -0.00157 -0.00674 -3.14014 D10 3.14157 -0.00001 0.00047 -0.00011 0.00036 -3.14125 D11 0.00035 -0.00001 -0.00003 -0.00012 -0.00015 0.00021 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.012033 0.001800 NO RMS Displacement 0.003060 0.001200 NO Predicted change in Energy=-1.433961D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810261 -0.529322 0.003198 2 1 0 -2.611266 0.183006 -0.168401 3 1 0 -1.863597 -1.329496 -0.735430 4 1 0 -1.927984 -0.986746 0.985926 5 6 0 1.913347 -0.142782 0.066056 6 1 0 2.100488 0.284814 -0.916714 7 1 0 2.036028 0.627743 0.824322 8 1 0 2.568208 -0.985003 0.256245 9 6 0 -0.489380 0.172737 -0.086911 10 8 0 -0.314643 1.370119 -0.318145 11 8 0 0.555125 -0.702248 0.125985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085572 0.000000 3 H 1.090273 1.779942 0.000000 4 H 1.090344 1.779794 1.756329 0.000000 5 C 3.744145 4.542382 4.039304 4.039092 0.000000 6 H 4.099148 4.771893 4.284021 4.633087 1.087978 7 H 4.099632 4.772906 4.633647 4.283233 1.087992 8 H 4.409384 5.326492 4.554448 4.555017 1.083674 9 C 1.498577 2.123475 2.136762 2.136577 2.428178 10 O 2.438854 2.589621 3.140271 3.139790 2.720371 11 O 2.374875 3.300965 2.643046 2.643155 1.470157 6 7 8 9 10 6 H 0.000000 7 H 1.775658 0.000000 8 H 1.790818 1.790775 0.000000 9 C 2.721865 2.723061 3.287394 0.000000 10 O 2.714596 2.716985 3.766610 1.231960 0.000000 11 O 2.109422 2.109413 2.037013 1.379099 2.290950 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.806607 -0.538770 0.000054 2 1 0 -2.611671 0.189474 -0.000013 3 1 0 -1.889169 -1.180097 -0.877771 4 1 0 -1.889025 -1.179308 0.878557 5 6 0 1.917710 -0.153951 0.000109 6 1 0 2.069424 0.457672 -0.886794 7 1 0 2.070223 0.454806 0.888862 8 1 0 2.577101 -1.013923 -0.001524 9 6 0 -0.488254 0.173746 -0.000104 10 8 0 -0.319270 1.394061 -0.000031 11 8 0 0.561273 -0.720908 -0.000177 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9558558 4.0268471 2.9732037 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9759205068 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.30D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000632 0.000103 0.000002 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=7020835. 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) = -268.374175024 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0029 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 -0.000028819 0.000058293 0.000045920 2 1 0.000009221 -0.000006227 -0.000014870 3 1 0.000007491 -0.000019604 -0.000007022 4 1 0.000007670 -0.000017103 -0.000020612 5 6 -0.000021086 -0.000011489 -0.000001397 6 1 0.000006372 -0.000003174 -0.000002202 7 1 0.000000631 -0.000002371 0.000000822 8 1 0.000001780 -0.000002822 0.000000423 9 6 -0.000022447 0.000066769 -0.000017737 10 8 0.000000349 -0.000040844 0.000008428 11 8 0.000038838 -0.000021427 0.000008247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066769 RMS 0.000023128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042066 RMS 0.000012789 Search for a local minimum. Step number 23 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 8 16 17 18 19 20 21 22 23 DE= -1.73D-07 DEPred=-1.43D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.88D-02 DXMaxT set to 4.07D-01 ITU= 0 0 0 1 1 1 -1 0 0 0 0 0 0 1 -1 0 1 1 1 1 ITU= 1 -1 0 Eigenvalues --- 0.00018 0.00135 0.02438 0.04641 0.06009 Eigenvalues --- 0.09333 0.10070 0.10606 0.15881 0.16010 Eigenvalues --- 0.16078 0.16528 0.17200 0.17780 0.23409 Eigenvalues --- 0.25134 0.26774 0.32393 0.34263 0.35021 Eigenvalues --- 0.35062 0.35264 0.35424 0.35574 0.37290 Eigenvalues --- 0.48845 0.90287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.04493943D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.73391 -1.46527 0.58723 0.16160 -0.01747 Iteration 1 RMS(Cart)= 0.00064999 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05143 -0.00001 -0.00006 0.00002 -0.00004 2.05139 R2 2.06032 0.00002 0.00004 0.00002 0.00006 2.06038 R3 2.06045 -0.00001 0.00001 -0.00003 -0.00002 2.06043 R4 2.83190 0.00000 0.00000 0.00000 0.00000 2.83190 R5 2.05598 0.00000 0.00002 0.00000 0.00002 2.05600 R6 2.05601 0.00000 -0.00001 0.00000 0.00000 2.05600 R7 2.04785 0.00000 0.00000 0.00001 0.00001 2.04785 R8 2.77819 -0.00001 -0.00003 -0.00003 -0.00006 2.77814 R9 2.32807 -0.00004 -0.00005 -0.00001 -0.00006 2.32800 R10 2.60612 0.00004 0.00010 0.00001 0.00011 2.60623 A1 1.91601 0.00000 0.00018 -0.00014 0.00003 1.91604 A2 1.91568 0.00001 0.00009 0.00010 0.00019 1.91587 A3 1.91077 0.00001 0.00007 0.00002 0.00009 1.91086 A4 1.87279 -0.00001 -0.00026 0.00004 -0.00022 1.87257 A5 1.92433 -0.00002 -0.00010 -0.00007 -0.00017 1.92416 A6 1.92399 0.00001 0.00002 0.00005 0.00007 1.92406 A7 1.90902 0.00000 -0.00001 0.00000 -0.00001 1.90901 A8 1.93911 0.00000 -0.00005 -0.00002 -0.00007 1.93904 A9 1.92335 0.00001 0.00003 -0.00002 0.00001 1.92336 A10 1.93902 0.00000 -0.00001 0.00001 0.00001 1.93902 A11 1.92332 0.00000 0.00004 0.00000 0.00004 1.92336 A12 1.82903 0.00000 0.00001 0.00002 0.00003 1.82906 A13 2.20389 0.00001 0.00007 0.00000 0.00007 2.20396 A14 1.94020 -0.00001 -0.00007 0.00000 -0.00007 1.94013 A15 2.13910 0.00000 0.00000 0.00000 0.00000 2.13910 A16 2.03978 0.00000 0.00001 -0.00001 0.00000 2.03978 D1 0.00025 0.00001 0.00078 -0.00050 0.00028 0.00053 D2 -3.14147 0.00001 0.00068 -0.00035 0.00034 -3.14114 D3 2.10988 0.00001 0.00098 -0.00071 0.00027 2.11015 D4 -1.03185 0.00001 0.00089 -0.00056 0.00033 -1.03152 D5 -2.10875 -0.00002 0.00061 -0.00067 -0.00006 -2.10882 D6 1.03271 -0.00001 0.00052 -0.00052 0.00000 1.03270 D7 -1.05269 0.00000 -0.00095 -0.00037 -0.00132 -1.05401 D8 1.05571 0.00000 -0.00092 -0.00038 -0.00130 1.05441 D9 -3.14014 0.00000 -0.00091 -0.00035 -0.00126 -3.14140 D10 -3.14125 -0.00001 -0.00007 -0.00017 -0.00024 -3.14149 D11 0.00021 0.00000 -0.00016 -0.00002 -0.00018 0.00003 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001747 0.001800 YES RMS Displacement 0.000650 0.001200 YES Predicted change in Energy=-1.281140D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0903 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0903 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4986 -DE/DX = 0.0 ! ! R5 R(5,6) 1.088 -DE/DX = 0.0 ! ! R6 R(5,7) 1.088 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0837 -DE/DX = 0.0 ! ! R8 R(5,11) 1.4702 -DE/DX = 0.0 ! ! R9 R(9,10) 1.232 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3791 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.7792 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.7603 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.4788 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.3031 -DE/DX = 0.0 ! ! A5 A(3,1,9) 110.2559 -DE/DX = 0.0 ! ! A6 A(4,1,9) 110.2368 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.3787 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.1026 -DE/DX = 0.0 ! ! A9 A(6,5,11) 110.1999 -DE/DX = 0.0 ! ! A10 A(7,5,8) 111.0976 -DE/DX = 0.0 ! ! A11 A(7,5,11) 110.1983 -DE/DX = 0.0 ! ! A12 A(8,5,11) 104.7958 -DE/DX = 0.0 ! ! A13 A(1,9,10) 126.2734 -DE/DX = 0.0 ! ! A14 A(1,9,11) 111.1652 -DE/DX = 0.0 ! ! A15 A(10,9,11) 122.5615 -DE/DX = 0.0 ! ! A16 A(5,11,9) 116.8708 -DE/DX = 0.0 ! ! D1 D(2,1,9,10) 0.0145 -DE/DX = 0.0 ! ! D2 D(2,1,9,11) -179.9932 -DE/DX = 0.0 ! ! D3 D(3,1,9,10) 120.8872 -DE/DX = 0.0 ! ! D4 D(3,1,9,11) -59.1206 -DE/DX = 0.0 ! ! D5 D(4,1,9,10) -120.8226 -DE/DX = 0.0 ! ! D6 D(4,1,9,11) 59.1697 -DE/DX = 0.0 ! ! D7 D(6,5,11,9) -60.3147 -DE/DX = 0.0 ! ! D8 D(7,5,11,9) 60.4879 -DE/DX = 0.0 ! ! D9 D(8,5,11,9) -179.9168 -DE/DX = 0.0 ! ! D10 D(1,9,11,5) -179.9806 -DE/DX = 0.0 ! ! D11 D(10,9,11,5) 0.0119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810261 -0.529322 0.003198 2 1 0 -2.611266 0.183006 -0.168401 3 1 0 -1.863597 -1.329496 -0.735430 4 1 0 -1.927984 -0.986746 0.985926 5 6 0 1.913347 -0.142782 0.066056 6 1 0 2.100488 0.284814 -0.916714 7 1 0 2.036028 0.627743 0.824322 8 1 0 2.568208 -0.985003 0.256245 9 6 0 -0.489380 0.172737 -0.086911 10 8 0 -0.314643 1.370119 -0.318145 11 8 0 0.555125 -0.702248 0.125985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085572 0.000000 3 H 1.090273 1.779942 0.000000 4 H 1.090344 1.779794 1.756329 0.000000 5 C 3.744145 4.542382 4.039304 4.039092 0.000000 6 H 4.099148 4.771893 4.284021 4.633087 1.087978 7 H 4.099632 4.772906 4.633647 4.283233 1.087992 8 H 4.409384 5.326492 4.554448 4.555017 1.083674 9 C 1.498577 2.123475 2.136762 2.136577 2.428178 10 O 2.438854 2.589621 3.140271 3.139790 2.720371 11 O 2.374875 3.300965 2.643046 2.643155 1.470157 6 7 8 9 10 6 H 0.000000 7 H 1.775658 0.000000 8 H 1.790818 1.790775 0.000000 9 C 2.721865 2.723061 3.287394 0.000000 10 O 2.714596 2.716985 3.766610 1.231960 0.000000 11 O 2.109422 2.109413 2.037013 1.379099 2.290950 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.806607 -0.538770 0.000054 2 1 0 -2.611671 0.189474 -0.000013 3 1 0 -1.889169 -1.180097 -0.877771 4 1 0 -1.889025 -1.179308 0.878557 5 6 0 1.917710 -0.153951 0.000109 6 1 0 2.069424 0.457672 -0.886794 7 1 0 2.070223 0.454806 0.888862 8 1 0 2.577101 -1.013923 -0.001524 9 6 0 -0.488254 0.173746 -0.000104 10 8 0 -0.319270 1.394061 -0.000031 11 8 0 0.561273 -0.720908 -0.000177 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9558558 4.0268471 2.9732037 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16886 -19.11992 -10.31981 -10.23130 -10.18756 Alpha occ. eigenvalues -- -1.11103 -1.02725 -0.78021 -0.71469 -0.57139 Alpha occ. eigenvalues -- -0.50514 -0.49196 -0.47542 -0.44351 -0.42971 Alpha occ. eigenvalues -- -0.41193 -0.37817 -0.35794 -0.30658 -0.28098 Alpha virt. eigenvalues -- -0.01028 0.04547 0.05820 0.09287 0.10445 Alpha virt. eigenvalues -- 0.10483 0.11551 0.12614 0.19559 0.24198 Alpha virt. eigenvalues -- 0.26789 0.30181 0.31821 0.32077 0.37349 Alpha virt. eigenvalues -- 0.40806 0.45372 0.46530 0.48421 0.53577 Alpha virt. eigenvalues -- 0.56033 0.56720 0.57080 0.57308 0.59022 Alpha virt. eigenvalues -- 0.61933 0.68198 0.75587 0.80753 0.84894 Alpha virt. eigenvalues -- 0.86261 0.95198 0.96149 1.01616 1.22003 Alpha virt. eigenvalues -- 1.54303 1.57618 2.19077 2.19588 2.21538 Alpha virt. eigenvalues -- 2.22210 2.24154 2.24511 2.52064 2.67717 Alpha virt. eigenvalues -- 2.76116 2.81617 2.84463 2.89274 2.91554 Alpha virt. eigenvalues -- 2.96185 3.08777 4.78333 4.79199 4.87375 Alpha virt. eigenvalues -- 4.90759 4.92282 5.08481 23.26175 23.33930 Alpha virt. eigenvalues -- 23.48325 49.80579 49.86696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.579414 0.362603 0.351407 0.351455 0.008563 0.000109 2 H 0.362603 0.493831 -0.021162 -0.021182 -0.000461 0.000027 3 H 0.351407 -0.021162 0.496476 -0.021964 -0.000265 -0.000121 4 H 0.351455 -0.021182 -0.021964 0.496515 -0.000267 0.000080 5 C 0.008563 -0.000461 -0.000265 -0.000267 5.029797 0.374524 6 H 0.000109 0.000027 -0.000121 0.000080 0.374524 0.530038 7 H 0.000102 0.000027 0.000080 -0.000120 0.374557 -0.037657 8 H -0.000145 0.000006 -0.000063 -0.000063 0.372415 -0.030338 9 C 0.164243 -0.041144 -0.028182 -0.028242 -0.043982 -0.007645 10 O -0.097377 0.008243 0.002001 0.001998 0.005192 0.007727 11 O -0.135035 0.006313 0.006962 0.006956 0.151772 -0.034075 7 8 9 10 11 1 C 0.000102 -0.000145 0.164243 -0.097377 -0.135035 2 H 0.000027 0.000006 -0.041144 0.008243 0.006313 3 H 0.000080 -0.000063 -0.028182 0.002001 0.006962 4 H -0.000120 -0.000063 -0.028242 0.001998 0.006956 5 C 0.374557 0.372415 -0.043982 0.005192 0.151772 6 H -0.037657 -0.030338 -0.007645 0.007727 -0.034075 7 H 0.530121 -0.030365 -0.007625 0.007657 -0.034064 8 H -0.030365 0.515294 0.006859 0.000768 -0.027692 9 C -0.007625 0.006859 4.786966 0.552109 0.170443 10 O 0.007657 0.000768 0.552109 8.008052 -0.111977 11 O -0.034064 -0.027692 0.170443 -0.111977 8.465537 Mulliken charges: 1 1 C -0.585339 2 H 0.212901 3 H 0.214831 4 H 0.214835 5 C -0.271845 6 H 0.197331 7 H 0.197289 8 H 0.193326 9 C 0.476202 10 O -0.384392 11 O -0.465139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057227 5 C 0.316102 9 C 0.476202 10 O -0.384392 11 O -0.465139 Electronic spatial extent (au): = 440.3426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4592 Y= -1.7802 Z= 0.0006 Tot= 1.8385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4473 YY= -36.2432 ZZ= -29.5216 XY= 1.8572 XZ= -0.0002 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2901 YY= -6.5058 ZZ= 0.2157 XY= 1.8572 XZ= -0.0002 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.6719 YYY= -5.3170 ZZZ= 0.0038 XYY= 1.4084 XXY= -1.8202 XXZ= 0.0001 XZZ= 0.5236 YZZ= 0.5304 YYZ= -0.0035 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.9064 YYYY= -151.8807 ZZZZ= -40.3027 XXXY= -8.4097 XXXZ= -0.0043 YYYX= 0.4835 YYYZ= 0.0028 ZZZX= 0.0049 ZZZY= -0.0003 XXYY= -83.6602 XXZZ= -70.0296 YYZZ= -28.8215 XXYZ= 0.0055 YYXZ= -0.0052 ZZXY= 2.2810 N-N= 1.789759205068D+02 E-N=-9.869168456406D+02 KE= 2.675948832421D+02 1\1\GINC-ODYSSEY\FOpt\RB3LYP\6-311G\C3H6O2\VVV900\09-Sep-2014\0\\# opt freq rb3lyp/6-311g\\Title Card Required\\0,1\C,-1.8102611112,-0.52932 18505,0.0031977734\H,-2.6112661905,0.1830064427,-0.1684009528\H,-1.863 5972031,-1.3294956559,-0.7354302918\H,-1.9279838959,-0.9867464011,0.98 59260242\C,1.9133472934,-0.142782136,0.0660561307\H,2.1004880477,0.284 814149,-0.9167137518\H,2.0360279208,0.6277433426,0.8243219591\H,2.5682 079088,-0.9850025081,0.2562451617\C,-0.4893800404,0.1727368519,-0.0869 108285\O,-0.3146431449,1.370118735,-0.3181445085\O,0.5551249353,-0.702 2477496,0.1259854444\\Version=ES64L-G09RevD.01\State=1-A\HF=-268.37417 5\RMSD=7.107e-09\RMSF=2.313e-05\Dipole=0.1771742,-0.6864802,0.1432528\ Quadrupole=4.6835113,-4.6408479,-0.0426634,1.3408548,-0.0969724,1.0038 906\PG=C01 [X(C3H6O2)]\\@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 2 minutes 58.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 9 16:53:35 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311G Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-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: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8102611112,-0.5293218505,0.0031977734 H,0,-2.6112661905,0.1830064427,-0.1684009528 H,0,-1.8635972031,-1.3294956559,-0.7354302918 H,0,-1.9279838959,-0.9867464011,0.9859260242 C,0,1.9133472934,-0.142782136,0.0660561307 H,0,2.1004880477,0.284814149,-0.9167137518 H,0,2.0360279208,0.6277433426,0.8243219591 H,0,2.5682079088,-0.9850025081,0.2562451617 C,0,-0.4893800404,0.1727368519,-0.0869108285 O,0,-0.3146431449,1.370118735,-0.3181445085 O,0,0.5551249353,-0.7022477496,0.1259854444 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4986 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.088 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.088 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0837 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.4702 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.232 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.3791 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.7792 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.7603 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.4788 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.3031 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 110.2559 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 110.2368 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.3787 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 111.1026 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 110.1999 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 111.0976 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 110.1983 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 104.7958 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 126.2734 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 111.1652 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 122.5615 calculate D2E/DX2 analytically ! ! A16 A(5,11,9) 116.8708 calculate D2E/DX2 analytically ! ! D1 D(2,1,9,10) 0.0145 calculate D2E/DX2 analytically ! ! D2 D(2,1,9,11) -179.9932 calculate D2E/DX2 analytically ! ! D3 D(3,1,9,10) 120.8872 calculate D2E/DX2 analytically ! ! D4 D(3,1,9,11) -59.1206 calculate D2E/DX2 analytically ! ! D5 D(4,1,9,10) -120.8226 calculate D2E/DX2 analytically ! ! D6 D(4,1,9,11) 59.1697 calculate D2E/DX2 analytically ! ! D7 D(6,5,11,9) -60.3147 calculate D2E/DX2 analytically ! ! D8 D(7,5,11,9) 60.4879 calculate D2E/DX2 analytically ! ! D9 D(8,5,11,9) -179.9168 calculate D2E/DX2 analytically ! ! D10 D(1,9,11,5) -179.9806 calculate D2E/DX2 analytically ! ! D11 D(10,9,11,5) 0.0119 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 -1.810261 -0.529322 0.003198 2 1 0 -2.611266 0.183006 -0.168401 3 1 0 -1.863597 -1.329496 -0.735430 4 1 0 -1.927984 -0.986746 0.985926 5 6 0 1.913347 -0.142782 0.066056 6 1 0 2.100488 0.284814 -0.916714 7 1 0 2.036028 0.627743 0.824322 8 1 0 2.568208 -0.985003 0.256245 9 6 0 -0.489380 0.172737 -0.086911 10 8 0 -0.314643 1.370119 -0.318145 11 8 0 0.555125 -0.702248 0.125985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085572 0.000000 3 H 1.090273 1.779942 0.000000 4 H 1.090344 1.779794 1.756329 0.000000 5 C 3.744145 4.542382 4.039304 4.039092 0.000000 6 H 4.099148 4.771893 4.284021 4.633087 1.087978 7 H 4.099632 4.772906 4.633647 4.283233 1.087992 8 H 4.409384 5.326492 4.554448 4.555017 1.083674 9 C 1.498577 2.123475 2.136762 2.136577 2.428178 10 O 2.438854 2.589621 3.140271 3.139790 2.720371 11 O 2.374875 3.300965 2.643046 2.643155 1.470157 6 7 8 9 10 6 H 0.000000 7 H 1.775658 0.000000 8 H 1.790818 1.790775 0.000000 9 C 2.721865 2.723061 3.287394 0.000000 10 O 2.714596 2.716985 3.766610 1.231960 0.000000 11 O 2.109422 2.109413 2.037013 1.379099 2.290950 11 11 O 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -1.806607 -0.538770 0.000054 2 1 0 -2.611671 0.189474 -0.000013 3 1 0 -1.889169 -1.180097 -0.877771 4 1 0 -1.889025 -1.179308 0.878557 5 6 0 1.917710 -0.153951 0.000109 6 1 0 2.069424 0.457672 -0.886794 7 1 0 2.070223 0.454806 0.888862 8 1 0 2.577101 -1.013923 -0.001524 9 6 0 -0.488254 0.173746 -0.000104 10 8 0 -0.319270 1.394061 -0.000031 11 8 0 0.561273 -0.720908 -0.000177 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9558558 4.0268471 2.9732037 Standard basis: 6-311G (5D, 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, 160 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9759205068 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 3.30D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/home/vvv900/Web Pages Misc/gaussian-ts/g09d01-data/Gau-3974.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=7020835. 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) = -268.374175024 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 83 NOA= 20 NOB= 20 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 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=6982334. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.50D-15 2.78D-09 XBig12= 3.62D+01 3.40D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.50D-15 2.78D-09 XBig12= 1.64D+01 1.20D+00. 33 vectors produced by pass 2 Test12= 3.50D-15 2.78D-09 XBig12= 6.51D-02 4.51D-02. 33 vectors produced by pass 3 Test12= 3.50D-15 2.78D-09 XBig12= 1.05D-04 2.03D-03. 33 vectors produced by pass 4 Test12= 3.50D-15 2.78D-09 XBig12= 1.73D-07 8.19D-05. 13 vectors produced by pass 5 Test12= 3.50D-15 2.78D-09 XBig12= 9.06D-11 1.94D-06. 3 vectors produced by pass 6 Test12= 3.50D-15 2.78D-09 XBig12= 5.00D-14 3.47D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 181 with 36 vectors. Isotropic polarizability for W= 0.000000 38.84 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16886 -19.11992 -10.31981 -10.23130 -10.18756 Alpha occ. eigenvalues -- -1.11103 -1.02725 -0.78021 -0.71469 -0.57139 Alpha occ. eigenvalues -- -0.50514 -0.49196 -0.47542 -0.44351 -0.42971 Alpha occ. eigenvalues -- -0.41193 -0.37817 -0.35794 -0.30658 -0.28098 Alpha virt. eigenvalues -- -0.01028 0.04547 0.05820 0.09287 0.10445 Alpha virt. eigenvalues -- 0.10483 0.11551 0.12614 0.19559 0.24198 Alpha virt. eigenvalues -- 0.26789 0.30181 0.31821 0.32077 0.37349 Alpha virt. eigenvalues -- 0.40806 0.45372 0.46530 0.48421 0.53577 Alpha virt. eigenvalues -- 0.56033 0.56720 0.57080 0.57308 0.59022 Alpha virt. eigenvalues -- 0.61933 0.68198 0.75587 0.80753 0.84894 Alpha virt. eigenvalues -- 0.86261 0.95198 0.96149 1.01616 1.22003 Alpha virt. eigenvalues -- 1.54303 1.57618 2.19077 2.19588 2.21538 Alpha virt. eigenvalues -- 2.22210 2.24154 2.24511 2.52064 2.67717 Alpha virt. eigenvalues -- 2.76116 2.81617 2.84463 2.89274 2.91554 Alpha virt. eigenvalues -- 2.96185 3.08777 4.78333 4.79199 4.87375 Alpha virt. eigenvalues -- 4.90759 4.92282 5.08481 23.26175 23.33930 Alpha virt. eigenvalues -- 23.48325 49.80579 49.86696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.579414 0.362603 0.351407 0.351455 0.008563 0.000109 2 H 0.362603 0.493831 -0.021162 -0.021182 -0.000461 0.000027 3 H 0.351407 -0.021162 0.496476 -0.021964 -0.000265 -0.000121 4 H 0.351455 -0.021182 -0.021964 0.496515 -0.000267 0.000080 5 C 0.008563 -0.000461 -0.000265 -0.000267 5.029797 0.374524 6 H 0.000109 0.000027 -0.000121 0.000080 0.374524 0.530038 7 H 0.000102 0.000027 0.000080 -0.000120 0.374557 -0.037657 8 H -0.000145 0.000006 -0.000063 -0.000063 0.372415 -0.030338 9 C 0.164243 -0.041144 -0.028182 -0.028242 -0.043982 -0.007645 10 O -0.097377 0.008243 0.002001 0.001998 0.005192 0.007727 11 O -0.135035 0.006313 0.006962 0.006956 0.151772 -0.034075 7 8 9 10 11 1 C 0.000102 -0.000145 0.164243 -0.097377 -0.135035 2 H 0.000027 0.000006 -0.041144 0.008243 0.006313 3 H 0.000080 -0.000063 -0.028182 0.002001 0.006962 4 H -0.000120 -0.000063 -0.028242 0.001998 0.006956 5 C 0.374557 0.372415 -0.043982 0.005192 0.151772 6 H -0.037657 -0.030338 -0.007645 0.007727 -0.034075 7 H 0.530120 -0.030365 -0.007625 0.007657 -0.034064 8 H -0.030365 0.515294 0.006859 0.000768 -0.027692 9 C -0.007625 0.006859 4.786966 0.552108 0.170443 10 O 0.007657 0.000768 0.552108 8.008051 -0.111977 11 O -0.034064 -0.027692 0.170443 -0.111977 8.465537 Mulliken charges: 1 1 C -0.585340 2 H 0.212901 3 H 0.214832 4 H 0.214835 5 C -0.271845 6 H 0.197331 7 H 0.197289 8 H 0.193326 9 C 0.476201 10 O -0.384391 11 O -0.465139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057227 5 C 0.316102 9 C 0.476201 10 O -0.384391 11 O -0.465139 APT charges: 1 1 C -0.091302 2 H 0.025389 3 H 0.039508 4 H 0.039454 5 C 0.431368 6 H -0.012897 7 H -0.013058 8 H 0.010496 9 C 1.072688 10 O -0.673814 11 O -0.827834 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013050 5 C 0.415909 9 C 1.072688 10 O -0.673814 11 O -0.827834 Electronic spatial extent (au): = 440.3426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4592 Y= -1.7802 Z= 0.0006 Tot= 1.8385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4472 YY= -36.2432 ZZ= -29.5216 XY= 1.8572 XZ= -0.0002 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2901 YY= -6.5058 ZZ= 0.2157 XY= 1.8572 XZ= -0.0002 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.6719 YYY= -5.3170 ZZZ= 0.0038 XYY= 1.4084 XXY= -1.8202 XXZ= 0.0001 XZZ= 0.5236 YZZ= 0.5304 YYZ= -0.0035 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.9063 YYYY= -151.8807 ZZZZ= -40.3027 XXXY= -8.4097 XXXZ= -0.0043 YYYX= 0.4835 YYYZ= 0.0028 ZZZX= 0.0049 ZZZY= -0.0003 XXYY= -83.6602 XXZZ= -70.0296 YYZZ= -28.8214 XXYZ= 0.0055 YYXZ= -0.0052 ZZXY= 2.2810 N-N= 1.789759205068D+02 E-N=-9.869168503277D+02 KE= 2.675948848547D+02 Exact polarizability: 46.774 -0.145 40.494 0.001 0.000 29.238 Approx polarizability: 51.849 -2.080 67.148 0.002 0.001 37.535 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 --- -4.1851 -0.0009 0.0003 0.0007 5.6296 14.3722 Low frequencies --- 51.9310 98.3675 180.3291 Diagonal vibrational polarizability: 12.6232142 5.8830575 21.2049024 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 -- 51.8143 98.3061 180.3286 Red. masses -- 1.0744 1.0825 2.9795 Frc consts -- 0.0017 0.0062 0.0571 IR Inten -- 0.9951 0.2465 11.3694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.17 2 1 0.00 0.00 0.52 0.00 0.00 0.09 0.00 0.00 0.41 3 1 -0.21 0.45 -0.32 -0.04 0.04 -0.01 -0.22 0.05 0.16 4 1 0.21 -0.45 -0.32 0.04 -0.04 -0.01 0.22 -0.05 0.16 5 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.20 6 1 0.00 -0.08 -0.06 -0.17 0.46 0.32 0.32 0.02 0.27 7 1 0.00 0.08 -0.06 0.18 -0.46 0.32 -0.32 -0.02 0.27 8 1 0.00 0.00 0.07 0.00 0.00 -0.54 0.00 0.00 0.42 9 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.09 10 8 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.05 11 8 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 -0.27 4 5 6 A A A Frequencies -- 266.4497 419.0439 590.7983 Red. masses -- 3.2430 3.2376 3.0085 Frc consts -- 0.1357 0.3350 0.6187 IR Inten -- 14.9013 5.2658 7.1323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.11 0.00 -0.14 0.15 0.00 0.00 0.00 0.02 2 1 0.07 0.29 0.00 0.15 0.48 0.00 0.00 0.00 -0.32 3 1 -0.24 0.13 0.00 -0.41 0.20 -0.01 0.51 0.23 -0.21 4 1 -0.24 0.13 0.00 -0.41 0.20 0.01 -0.51 -0.23 -0.21 5 6 -0.11 0.25 0.00 0.22 -0.02 0.00 0.00 0.00 0.00 6 1 -0.31 0.30 0.01 0.25 -0.04 -0.01 0.10 0.03 0.04 7 1 -0.31 0.30 -0.01 0.25 -0.04 0.01 -0.10 -0.03 0.04 8 1 0.14 0.44 0.00 0.15 -0.07 0.00 0.00 0.00 0.05 9 6 0.02 -0.13 0.00 0.02 -0.11 0.00 0.00 0.00 0.37 10 8 0.18 -0.14 0.00 -0.21 -0.08 0.00 0.00 0.00 -0.13 11 8 0.02 -0.13 0.00 0.15 0.01 0.00 0.00 0.00 -0.12 7 8 9 A A A Frequencies -- 636.1073 808.5408 977.7551 Red. masses -- 4.6125 4.5175 3.8908 Frc consts -- 1.0996 1.7400 2.1915 IR Inten -- 7.0387 21.1111 14.0506 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.18 0.00 0.17 0.03 0.00 0.13 0.17 0.00 2 1 0.41 0.28 0.00 0.45 0.34 0.00 -0.19 -0.20 0.00 3 1 0.26 0.19 0.00 -0.09 0.09 -0.02 0.51 0.06 0.05 4 1 0.26 0.19 0.00 -0.09 0.09 0.02 0.51 0.06 -0.05 5 6 -0.17 -0.04 0.00 -0.20 -0.04 0.00 0.25 0.13 0.00 6 1 -0.33 0.02 0.01 0.09 -0.10 0.00 0.27 0.04 -0.05 7 1 -0.33 0.02 -0.01 0.08 -0.10 0.00 0.27 0.04 0.05 8 1 0.10 0.17 0.00 -0.52 -0.28 0.00 -0.07 -0.11 0.00 9 6 0.14 0.00 0.00 0.06 -0.17 0.00 -0.16 -0.04 0.00 10 8 -0.24 0.05 0.00 0.02 -0.21 0.00 -0.01 -0.16 0.00 11 8 0.00 -0.21 0.00 -0.04 0.34 0.00 -0.24 -0.04 0.00 10 11 12 A A A Frequencies -- 1060.4933 1094.3293 1161.9327 Red. masses -- 2.2618 1.6633 1.2609 Frc consts -- 1.4987 1.1736 1.0030 IR Inten -- 86.1819 8.3597 0.7218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.16 0.00 0.00 0.00 0.16 0.00 0.00 0.00 2 1 -0.56 -0.40 0.00 0.00 0.00 -0.34 0.00 0.00 -0.01 3 1 0.45 -0.03 0.08 0.50 0.36 -0.17 0.01 0.01 0.00 4 1 0.45 -0.03 -0.08 -0.50 -0.36 -0.17 -0.01 -0.01 0.00 5 6 -0.12 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.13 6 1 0.00 -0.04 0.02 0.00 0.00 0.00 -0.58 -0.29 -0.17 7 1 0.00 -0.04 -0.02 0.00 0.00 0.00 0.58 0.29 -0.17 8 1 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.27 9 6 -0.07 0.01 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 10 8 -0.01 -0.08 0.00 0.00 0.00 0.03 0.00 0.00 0.00 11 8 0.19 0.03 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 1201.4558 1263.5935 1444.1046 Red. masses -- 1.4278 3.9810 1.2327 Frc consts -- 1.2143 3.7451 1.5146 IR Inten -- 7.5210 304.0769 36.2856 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.16 0.06 0.00 -0.12 -0.07 0.00 2 1 0.00 0.00 0.00 -0.55 -0.38 0.00 0.32 0.42 0.00 3 1 0.03 0.01 0.00 0.15 -0.20 0.14 0.50 0.20 -0.24 4 1 0.03 0.01 0.00 0.15 -0.20 -0.14 0.50 0.20 0.24 5 6 0.07 -0.13 0.00 0.05 0.03 0.00 0.01 0.00 0.00 6 1 -0.42 0.13 0.09 -0.19 0.01 -0.04 -0.04 -0.01 -0.01 7 1 -0.42 0.13 -0.09 -0.19 0.01 0.04 -0.04 -0.01 0.01 8 1 0.67 0.33 0.00 -0.19 -0.13 0.00 -0.05 -0.04 0.00 9 6 -0.02 -0.01 0.00 0.44 -0.11 0.00 0.02 -0.01 0.00 10 8 0.01 -0.04 0.00 -0.06 0.02 0.00 0.00 0.01 0.00 11 8 -0.04 0.09 0.00 -0.14 0.05 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1483.6811 1511.0510 1515.2263 Red. masses -- 1.1909 1.0663 1.0483 Frc consts -- 1.5446 1.4345 1.4180 IR Inten -- 15.3573 26.0404 2.4152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.03 -0.04 0.00 0.00 0.00 -0.05 2 1 0.00 0.02 0.00 -0.28 -0.35 -0.01 0.00 0.00 0.64 3 1 0.03 0.00 -0.01 -0.13 0.50 -0.36 0.39 -0.15 0.05 4 1 0.03 0.00 0.01 -0.11 0.50 0.36 -0.39 0.16 0.05 5 6 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.03 6 1 0.53 -0.03 0.08 -0.01 0.00 -0.01 0.19 -0.12 -0.04 7 1 0.52 -0.03 -0.08 -0.01 0.00 0.01 -0.19 0.12 -0.04 8 1 0.49 0.42 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.36 9 6 0.06 0.02 0.00 0.03 0.02 0.00 0.00 0.00 -0.02 10 8 -0.01 -0.02 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 11 8 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 1516.2522 1532.0189 1706.6211 Red. masses -- 1.0489 1.0513 8.2760 Frc consts -- 1.4208 1.4538 14.2019 IR Inten -- 22.2576 9.6682 191.3711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.05 -0.06 0.00 2 1 0.00 0.00 0.35 0.00 0.00 0.00 0.20 0.26 0.00 3 1 0.22 -0.08 0.02 0.00 0.01 -0.01 -0.12 -0.23 0.14 4 1 -0.22 0.09 0.03 0.00 0.01 0.01 -0.12 -0.23 -0.14 5 6 0.00 0.00 -0.05 0.00 -0.06 0.00 0.02 0.01 0.00 6 1 -0.35 0.22 0.07 0.12 0.54 0.40 -0.15 0.06 -0.01 7 1 0.35 -0.22 0.06 0.12 0.54 -0.40 -0.15 0.06 0.01 8 1 0.00 0.00 0.64 -0.19 -0.18 0.00 -0.20 -0.15 0.00 9 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.16 0.64 0.00 10 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.06 -0.39 0.00 11 8 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 22 23 24 A A A Frequencies -- 3046.0869 3049.6270 3109.0029 Red. masses -- 1.0365 1.0295 1.0978 Frc consts -- 5.6664 5.6412 6.2521 IR Inten -- 1.5197 26.8250 8.3405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 2 1 0.30 -0.29 0.00 -0.03 0.03 0.00 0.00 0.00 -0.02 3 1 0.04 0.36 0.52 0.00 -0.04 -0.05 0.05 0.43 0.56 4 1 0.04 0.37 -0.52 0.00 -0.04 0.05 -0.05 -0.43 0.56 5 6 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 6 1 -0.01 -0.04 0.06 -0.08 -0.35 0.53 0.00 0.00 0.00 7 1 -0.01 -0.04 -0.06 -0.08 -0.35 -0.53 0.00 0.00 0.00 8 1 -0.03 0.04 0.00 -0.25 0.34 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 3129.4983 3157.3655 3173.5512 Red. masses -- 1.1057 1.1006 1.1050 Frc consts -- 6.3802 6.4645 6.5568 IR Inten -- 25.6939 8.7974 16.0365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.08 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.67 -0.61 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.03 -0.16 -0.24 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.03 -0.15 0.24 0.00 0.00 0.00 5 6 0.00 0.00 0.09 0.00 0.00 0.00 0.04 -0.09 0.00 6 1 0.09 0.40 -0.57 0.00 0.00 0.00 0.04 0.15 -0.25 7 1 -0.09 -0.40 -0.57 0.00 0.00 0.00 0.04 0.14 0.25 8 1 0.00 0.00 0.02 -0.01 0.01 0.00 -0.54 0.73 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Molecular mass: 74.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 181.27434 448.17723 607.00221 X 0.99908 0.04283 0.00000 Y -0.04283 0.99908 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.47781 0.19326 0.14269 Rotational constants (GHZ): 9.95586 4.02685 2.97320 Zero-point vibrational energy 234378.6 (Joules/Mol) 56.01782 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.55 141.44 259.45 383.36 602.91 (Kelvin) 850.03 915.22 1163.31 1406.77 1525.81 1574.49 1671.76 1728.62 1818.03 2077.74 2134.68 2174.06 2180.07 2181.55 2204.23 2455.44 4382.63 4387.73 4473.16 4502.64 4542.74 4566.03 Zero-point correction= 0.089270 (Hartree/Particle) Thermal correction to Energy= 0.095577 Thermal correction to Enthalpy= 0.096521 Thermal correction to Gibbs Free Energy= 0.059084 Sum of electronic and zero-point Energies= -268.284905 Sum of electronic and thermal Energies= -268.278598 Sum of electronic and thermal Enthalpies= -268.277654 Sum of electronic and thermal Free Energies= -268.315091 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.975 19.655 78.794 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.822 Rotational 0.889 2.981 25.403 Vibrational 58.198 13.694 14.568 Vibration 1 0.596 1.977 4.747 Vibration 2 0.604 1.950 3.488 Vibration 3 0.629 1.866 2.325 Vibration 4 0.672 1.735 1.619 Vibration 5 0.782 1.429 0.895 Vibration 6 0.948 1.051 0.466 Q Log10(Q) Ln(Q) Total Bot 0.666073D-27 -27.176478 -62.576154 Total V=0 0.767044D+14 13.884820 31.970980 Vib (Bot) 0.334627D-39 -39.475440 -90.895559 Vib (Bot) 1 0.398898D+01 0.600861 1.383535 Vib (Bot) 2 0.208832D+01 0.319797 0.736359 Vib (Bot) 3 0.111368D+01 0.046760 0.107668 Vib (Bot) 4 0.726626D+00 -0.138689 -0.319343 Vib (Bot) 5 0.419330D+00 -0.377444 -0.869097 Vib (Bot) 6 0.255131D+00 -0.593236 -1.365977 Vib (V=0) 0.385353D+02 1.585859 3.651575 Vib (V=0) 1 0.452019D+01 0.655157 1.508554 Vib (V=0) 2 0.264734D+01 0.422810 0.973555 Vib (V=0) 3 0.172077D+01 0.235723 0.542772 Vib (V=0) 4 0.138204D+01 0.140519 0.323557 Vib (V=0) 5 0.115256D+01 0.061664 0.141988 Vib (V=0) 6 0.106133D+01 0.025851 0.059523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250395D+08 7.398626 17.035967 Rotational 0.794940D+05 4.900335 11.283437 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028847 0.000058280 0.000045904 2 1 0.000009227 -0.000006222 -0.000014868 3 1 0.000007496 -0.000019596 -0.000007017 4 1 0.000007674 -0.000017105 -0.000020603 5 6 -0.000021084 -0.000011488 -0.000001405 6 1 0.000006368 -0.000003175 -0.000002200 7 1 0.000000627 -0.000002369 0.000000827 8 1 0.000001775 -0.000002820 0.000000423 9 6 -0.000022440 0.000066723 -0.000017729 10 8 0.000000356 -0.000040772 0.000008419 11 8 0.000038847 -0.000021456 0.000008249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066723 RMS 0.000023119 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041994 RMS 0.000012782 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 --- 0.00017 0.00130 0.02151 0.04429 0.05844 Eigenvalues --- 0.05848 0.08603 0.08759 0.12370 0.13004 Eigenvalues --- 0.13802 0.14786 0.18169 0.18468 0.19965 Eigenvalues --- 0.22694 0.25251 0.33087 0.33768 0.33946 Eigenvalues --- 0.34112 0.34426 0.35118 0.35203 0.35609 Eigenvalues --- 0.41241 0.75353 Angle between quadratic step and forces= 75.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00088855 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05143 -0.00001 0.00000 -0.00005 -0.00005 2.05139 R2 2.06032 0.00002 0.00000 0.00009 0.00009 2.06041 R3 2.06045 -0.00001 0.00000 -0.00004 -0.00004 2.06041 R4 2.83190 0.00000 0.00000 -0.00001 -0.00001 2.83189 R5 2.05598 0.00000 0.00000 0.00002 0.00002 2.05601 R6 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R7 2.04785 0.00000 0.00000 0.00001 0.00001 2.04785 R8 2.77819 -0.00001 0.00000 -0.00008 -0.00008 2.77811 R9 2.32807 -0.00004 0.00000 -0.00008 -0.00008 2.32799 R10 2.60612 0.00004 0.00000 0.00016 0.00016 2.60628 A1 1.91601 0.00000 0.00000 -0.00004 -0.00004 1.91597 A2 1.91568 0.00001 0.00000 0.00030 0.00030 1.91598 A3 1.91077 0.00001 0.00000 0.00013 0.00013 1.91089 A4 1.87279 -0.00001 0.00000 -0.00025 -0.00025 1.87254 A5 1.92433 -0.00002 0.00000 -0.00024 -0.00024 1.92409 A6 1.92399 0.00001 0.00000 0.00010 0.00010 1.92409 A7 1.90902 0.00000 0.00000 -0.00002 -0.00002 1.90900 A8 1.93911 0.00000 0.00000 -0.00009 -0.00009 1.93902 A9 1.92335 0.00001 0.00000 0.00002 0.00002 1.92338 A10 1.93902 0.00000 0.00000 0.00000 0.00000 1.93902 A11 1.92332 0.00000 0.00000 0.00005 0.00005 1.92337 A12 1.82903 0.00000 0.00000 0.00004 0.00004 1.82907 A13 2.20389 0.00001 0.00000 0.00010 0.00010 2.20399 A14 1.94020 -0.00001 0.00000 -0.00009 -0.00009 1.94010 A15 2.13910 0.00000 0.00000 -0.00001 -0.00001 2.13909 A16 2.03978 0.00000 0.00000 -0.00001 -0.00001 2.03977 D1 0.00025 0.00001 0.00000 -0.00028 -0.00028 -0.00002 D2 -3.14147 0.00001 0.00000 -0.00014 -0.00014 3.14157 D3 2.10988 0.00001 0.00000 -0.00039 -0.00039 2.10949 D4 -1.03185 0.00001 0.00000 -0.00026 -0.00026 -1.03210 D5 -2.10875 -0.00002 0.00000 -0.00079 -0.00079 -2.10954 D6 1.03271 -0.00001 0.00000 -0.00065 -0.00065 1.03205 D7 -1.05269 0.00000 0.00000 -0.00153 -0.00153 -1.05422 D8 1.05571 0.00000 0.00000 -0.00151 -0.00151 1.05421 D9 -3.14014 0.00000 0.00000 -0.00146 -0.00146 3.14159 D10 -3.14125 -0.00001 0.00000 -0.00034 -0.00034 3.14159 D11 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 9 16:53:57 2014.