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. 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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 5-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 -1.80661 -0.53881 0.00004 H -2.36857 -0.26083 -0.88618 H -1.65204 -1.618 0.01529 H -2.37528 -0.27998 0.89356 C 1.9177 -0.15393 0.00005 H 2.46014 -0.47722 -0.88594 H 1.87058 0.93289 0.01795 H 2.3787 -0.5393 0.9019 C -0.4883 0.17383 -0.00005 O -0.31932 1.39407 -0.00001 O 0.56133 -0.72094 -0.00006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 estimate D2E/DX2 ! ! R2 R(1,3) 1.0903 estimate D2E/DX2 ! ! R3 R(1,4) 1.0903 estimate D2E/DX2 ! ! R4 R(1,9) 1.4986 estimate D2E/DX2 ! ! R5 R(5,6) 1.088 estimate D2E/DX2 ! ! R6 R(5,7) 1.088 estimate D2E/DX2 ! ! R7 R(5,8) 1.0837 estimate D2E/DX2 ! ! R8 R(5,11) 1.4701 estimate D2E/DX2 ! ! R9 R(9,10) 1.2319 estimate D2E/DX2 ! ! R10 R(9,11) 1.3793 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.771 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.7696 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4858 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.3047 estimate D2E/DX2 ! ! A5 A(3,1,9) 110.2414 estimate D2E/DX2 ! ! A6 A(4,1,9) 110.2415 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.3791 estimate D2E/DX2 ! ! A8 A(6,5,8) 111.0959 estimate D2E/DX2 ! ! A9 A(6,5,11) 110.2016 estimate D2E/DX2 ! ! A10 A(7,5,8) 111.0982 estimate D2E/DX2 ! ! A11 A(7,5,11) 110.2015 estimate D2E/DX2 ! ! A12 A(8,5,11) 104.7967 estimate D2E/DX2 ! ! A13 A(1,9,10) 126.279 estimate D2E/DX2 ! ! A14 A(1,9,11) 111.1596 estimate D2E/DX2 ! ! A15 A(10,9,11) 122.5614 estimate D2E/DX2 ! ! A16 A(5,11,9) 116.8671 estimate D2E/DX2 ! ! D1 D(2,1,9,10) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,9,11) -120.0054 estimate D2E/DX2 ! ! D3 D(3,1,9,10) -179.1423 estimate D2E/DX2 ! ! D4 D(3,1,9,11) 0.8523 estimate D2E/DX2 ! ! D5 D(4,1,9,10) -60.8561 estimate D2E/DX2 ! ! D6 D(4,1,9,11) 119.1386 estimate D2E/DX2 ! ! D7 D(6,5,11,9) -119.8063 estimate D2E/DX2 ! ! D8 D(7,5,11,9) 1.0 estimate D2E/DX2 ! ! D9 D(8,5,11,9) 120.5982 estimate D2E/DX2 ! ! D10 D(1,9,11,5) -179.9915 estimate D2E/DX2 ! ! D11 D(10,9,11,5) 0.0034 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 -1.806608 -0.538812 0.000038 2 1 0 -2.368572 -0.260834 -0.886184 3 1 0 -1.652038 -1.617996 0.015288 4 1 0 -2.375277 -0.279978 0.893564 5 6 0 1.917700 -0.153926 0.000047 6 1 0 2.460141 -0.477219 -0.885940 7 1 0 1.870579 0.932894 0.017947 8 1 0 2.378700 -0.539302 0.901897 9 6 0 -0.488304 0.173825 -0.000049 10 8 0 -0.319315 1.394074 -0.000009 11 8 0 0.561334 -0.720942 -0.000064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085571 0.000000 3 H 1.090303 1.779876 0.000000 4 H 1.090307 1.779864 1.756342 0.000000 5 C 3.744143 4.378237 3.858337 4.386789 0.000000 6 H 4.358199 4.833559 4.361605 5.156240 1.087996 7 H 3.960801 4.495870 4.349239 4.501673 1.087989 8 H 4.281373 5.080489 4.265736 4.761052 1.083683 9 C 1.498592 2.123575 2.136617 2.136621 2.428225 10 O 2.438870 2.779115 3.293774 2.797839 2.720393 11 O 2.374936 3.095361 2.388296 3.101082 1.470114 6 7 8 9 10 6 H 0.000000 7 H 1.775673 0.000000 8 H 1.790768 1.790787 0.000000 9 C 3.146743 2.478072 3.088976 0.000000 10 O 3.465832 2.238000 3.439573 1.231895 0.000000 11 O 2.109419 2.109413 2.036995 1.379256 2.291034 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 -1.806327 -0.539325 -0.004747 2 1 0 -2.367656 -0.257754 -0.890237 3 1 0 -1.651887 -1.618578 0.006308 4 1 0 -2.375576 -0.283989 0.889417 5 6 0 1.918023 -0.154867 -0.000669 6 1 0 2.461032 -0.474689 -0.887568 7 1 0 1.871011 0.931879 0.021529 8 1 0 2.378366 -0.543886 0.899952 9 6 0 -0.487944 0.173156 -0.001097 10 8 0 -0.318819 1.393376 0.003921 11 8 0 0.561594 -0.721723 -0.003962 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9648869 4.0240252 2.9747105 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 179.1104527602 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 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) = -268.372308746 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0028 ********************************************************************** 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 -- -19.17011 -19.11877 -10.32096 -10.22724 -10.18773 Alpha occ. eigenvalues -- -1.11179 -1.02750 -0.78040 -0.71369 -0.57071 Alpha occ. eigenvalues -- -0.50632 -0.49192 -0.47641 -0.44882 -0.42555 Alpha occ. eigenvalues -- -0.40754 -0.38238 -0.35372 -0.30399 -0.28323 Alpha virt. eigenvalues -- -0.01054 0.04694 0.05756 0.09812 0.10693 Alpha virt. eigenvalues -- 0.10886 0.11664 0.12839 0.19810 0.24010 Alpha virt. eigenvalues -- 0.26657 0.28491 0.30014 0.32191 0.36007 Alpha virt. eigenvalues -- 0.40836 0.47260 0.47824 0.48796 0.53372 Alpha virt. eigenvalues -- 0.55885 0.56288 0.56576 0.58011 0.58278 Alpha virt. eigenvalues -- 0.60105 0.67960 0.77591 0.81725 0.83506 Alpha virt. eigenvalues -- 0.83840 0.94295 0.99578 1.03424 1.16142 Alpha virt. eigenvalues -- 1.50099 1.57709 2.20004 2.20477 2.20973 Alpha virt. eigenvalues -- 2.22556 2.23496 2.25421 2.52503 2.67247 Alpha virt. eigenvalues -- 2.75076 2.81924 2.86279 2.87841 2.91414 Alpha virt. eigenvalues -- 2.93732 3.04860 4.77022 4.80891 4.86685 Alpha virt. eigenvalues -- 4.90327 4.93617 5.07974 23.25470 23.34589 Alpha virt. eigenvalues -- 23.47982 49.79458 49.87168 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.616051 0.368256 0.330230 0.368221 0.007964 -0.000510 2 H 0.368256 0.482615 -0.021004 -0.018529 -0.000427 0.000099 3 H 0.330230 -0.021004 0.505905 -0.024464 -0.000018 -0.000053 4 H 0.368221 -0.018529 -0.024464 0.486232 -0.000428 -0.000022 5 C 0.007964 -0.000427 -0.000018 -0.000428 5.098785 0.370906 6 H -0.000510 0.000099 -0.000053 -0.000022 0.370906 0.525218 7 H 0.002567 -0.000047 -0.000054 -0.000035 0.358388 -0.030301 8 H -0.000642 -0.000021 -0.000074 0.000114 0.378789 -0.033375 9 C 0.133895 -0.035242 -0.025205 -0.035483 -0.052677 0.001622 10 O -0.100111 0.002771 0.004789 0.002477 -0.020552 0.000213 11 O -0.132900 0.003195 0.016741 0.003185 0.156526 -0.028442 7 8 9 10 11 1 C 0.002567 -0.000642 0.133895 -0.100111 -0.132900 2 H -0.000047 -0.000021 -0.035242 0.002771 0.003195 3 H -0.000054 -0.000074 -0.025205 0.004789 0.016741 4 H -0.000035 0.000114 -0.035483 0.002477 0.003185 5 C 0.358388 0.378789 -0.052677 -0.020552 0.156526 6 H -0.030301 -0.033375 0.001622 0.000213 -0.028442 7 H 0.493994 -0.027073 -0.011950 0.033672 -0.037793 8 H -0.027073 0.517510 0.002007 0.000260 -0.034769 9 C -0.011950 0.002007 4.808162 0.545674 0.195632 10 O 0.033672 0.000260 0.545674 8.019504 -0.108160 11 O -0.037793 -0.034769 0.195632 -0.108160 8.430366 Mulliken charges: 1 1 C -0.593019 2 H 0.218334 3 H 0.213208 4 H 0.218733 5 C -0.297255 6 H 0.194645 7 H 0.218632 8 H 0.197274 9 C 0.473566 10 O -0.380537 11 O -0.463580 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057256 5 C 0.313296 9 C 0.473566 10 O -0.380537 11 O -0.463580 Electronic spatial extent (au): = 440.2734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3817 Y= -1.6475 Z= 0.0042 Tot= 1.6911 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.3298 YY= -36.5300 ZZ= -29.3643 XY= 1.9431 XZ= -0.0642 YZ= -0.1346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4116 YY= -6.7887 ZZ= 0.3771 XY= 1.9431 XZ= -0.0642 YZ= -0.1346 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7816 YYY= -4.7372 ZZZ= 0.0377 XYY= 1.6952 XXY= -1.3554 XXZ= -0.2503 XZZ= 0.1667 YZZ= 0.5121 YYZ= 0.1271 XYZ= 0.0174 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -359.6997 YYYY= -149.6022 ZZZZ= -39.9799 XXXY= -4.8027 XXXZ= -1.1907 YYYX= 3.9929 YYYZ= -0.1986 ZZZX= 0.0044 ZZZY= -0.1706 XXYY= -88.1914 XXZZ= -64.1649 YYZZ= -30.7592 XXYZ= -0.4437 YYXZ= 0.0628 ZZXY= -2.6363 N-N= 1.791104527602D+02 E-N=-9.872060476203D+02 KE= 2.676117790934D+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 0.003947876 -0.007817022 0.004326177 2 1 -0.003158218 0.001472144 -0.000262515 3 1 -0.000178811 0.002328184 -0.002461603 4 1 -0.001134619 0.004039474 -0.002072540 5 6 0.003100742 0.001496775 0.003946548 6 1 -0.003787950 -0.003780672 0.000334155 7 1 -0.001163905 -0.001183272 0.001384193 8 1 0.005051361 0.000647448 -0.000042332 9 6 -0.000109139 0.000177592 0.000371112 10 8 -0.003970322 0.001371006 -0.000304106 11 8 0.001402985 0.001248342 -0.005219089 ------------------------------------------------------------------- Cartesian Forces: Max 0.007817022 RMS 0.002894635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010113151 RMS 0.003262400 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00764 0.00785 0.01061 0.01966 0.07427 Eigenvalues --- 0.07463 0.10068 0.10570 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.25000 0.32526 0.34777 0.34778 Eigenvalues --- 0.35045 0.35046 0.35329 0.35553 0.35727 Eigenvalues --- 0.49238 0.90301 RFO step: Lambda=-2.24008444D-03 EMin= 7.64303307D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04456567 RMS(Int)= 0.00120096 Iteration 2 RMS(Cart)= 0.00136669 RMS(Int)= 0.00019732 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00019732 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05143 0.00223 0.00000 0.00626 0.00626 2.05770 R2 2.06037 -0.00236 0.00000 -0.00676 -0.00676 2.05362 R3 2.06038 -0.00015 0.00000 -0.00042 -0.00042 2.05996 R4 2.83193 0.00045 0.00000 0.00137 0.00137 2.83330 R5 2.05601 -0.00104 0.00000 -0.00294 -0.00294 2.05307 R6 2.05600 -0.00111 0.00000 -0.00314 -0.00314 2.05286 R7 2.04786 0.00188 0.00000 0.00527 0.00527 2.05313 R8 2.77811 0.00186 0.00000 0.00519 0.00519 2.78330 R9 2.32794 0.00081 0.00000 0.00090 0.00090 2.32884 R10 2.60642 0.00452 0.00000 0.00915 0.00915 2.61556 A1 1.91586 -0.00064 0.00000 -0.00152 -0.00157 1.91429 A2 1.91584 -0.00262 0.00000 -0.03193 -0.03217 1.88367 A3 1.91089 0.00122 0.00000 0.00061 0.00046 1.91135 A4 1.87282 0.00295 0.00000 0.03180 0.03173 1.90455 A5 1.92408 0.00086 0.00000 0.01337 0.01331 1.93739 A6 1.92408 -0.00177 0.00000 -0.01216 -0.01231 1.91177 A7 1.90903 0.00375 0.00000 0.01954 0.01918 1.92820 A8 1.93899 -0.00143 0.00000 -0.01184 -0.01140 1.92759 A9 1.92338 -0.00874 0.00000 -0.05703 -0.05701 1.86638 A10 1.93903 -0.00096 0.00000 0.00103 0.00076 1.93979 A11 1.92338 -0.00098 0.00000 -0.00489 -0.00519 1.91819 A12 1.82905 0.00822 0.00000 0.05258 0.05264 1.88168 A13 2.20398 -0.00458 0.00000 -0.01815 -0.01815 2.18583 A14 1.94010 -0.00044 0.00000 -0.00173 -0.00173 1.93837 A15 2.13910 0.00501 0.00000 0.01988 0.01988 2.15898 A16 2.03972 0.01011 0.00000 0.04009 0.04009 2.07981 D1 1.04720 -0.00143 0.00000 -0.02350 -0.02341 1.02378 D2 -2.09449 -0.00140 0.00000 -0.02111 -0.02104 -2.11553 D3 -3.12662 -0.00091 0.00000 -0.01654 -0.01655 3.14002 D4 0.01488 -0.00088 0.00000 -0.01416 -0.01417 0.00070 D5 -1.06214 0.00216 0.00000 0.02337 0.02330 -1.03884 D6 2.07936 0.00219 0.00000 0.02576 0.02568 2.10504 D7 -2.09101 0.00050 0.00000 0.04548 0.04481 -2.04621 D8 0.01745 -0.00112 0.00000 0.02973 0.02980 0.04725 D9 2.10484 0.00195 0.00000 0.05858 0.05918 2.16402 D10 -3.14144 0.00038 0.00000 0.01695 0.01693 -3.12452 D11 0.00006 0.00041 0.00000 0.01923 0.01926 0.01932 Item Value Threshold Converged? Maximum Force 0.010113 0.000450 NO RMS Force 0.003262 0.000300 NO Maximum Displacement 0.130589 0.001800 NO RMS Displacement 0.044347 0.001200 NO Predicted change in Energy=-1.143782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.807199 -0.550040 -0.000080 2 1 0 -2.384306 -0.279004 -0.882780 3 1 0 -1.647239 -1.624798 0.016811 4 1 0 -2.383088 -0.260853 0.879126 5 6 0 1.938086 -0.155513 0.021041 6 1 0 2.417375 -0.484721 -0.896702 7 1 0 1.910121 0.929472 0.067142 8 1 0 2.447805 -0.571462 0.885674 9 6 0 -0.501858 0.187491 -0.009286 10 8 0 -0.377951 1.413448 -0.029624 11 8 0 0.566594 -0.692238 0.005212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088886 0.000000 3 H 1.086729 1.778679 0.000000 4 H 1.090083 1.762001 1.773530 0.000000 5 C 3.766067 4.417603 3.874709 4.406807 0.000000 6 H 4.319170 4.806107 4.319186 5.123293 1.086439 7 H 4.001493 4.561236 4.379685 4.528558 1.086324 8 H 4.346272 5.153859 4.316691 4.840872 1.086470 9 C 1.499318 2.127022 2.144055 2.128219 2.464122 10 O 2.428767 2.760024 3.293052 2.765807 2.797898 11 O 2.378054 3.109197 2.402261 3.106516 1.472859 6 7 8 9 10 6 H 0.000000 7 H 1.785006 0.000000 8 H 1.784745 1.792178 0.000000 9 C 3.124307 2.524682 3.174504 0.000000 10 O 3.488369 2.340699 3.572470 1.232370 0.000000 11 O 2.069276 2.106857 2.080566 1.384096 2.308093 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 -1.790917 -0.582487 0.003244 2 1 0 -2.377452 -0.303440 -0.870702 3 1 0 -1.617054 -1.655213 0.000047 4 1 0 -2.364474 -0.316328 0.891203 5 6 0 1.949049 -0.139882 0.006711 6 1 0 2.426270 -0.446625 -0.919852 7 1 0 1.907467 0.943669 0.072203 8 1 0 2.469942 -0.564362 0.860470 9 6 0 -0.495248 0.171949 -0.001486 10 8 0 -0.387238 1.399577 -0.000924 11 8 0 0.584488 -0.693976 -0.009599 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9064314 3.9508842 2.9282239 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 178.3126655578 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= 3.70D-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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.001111 -0.001648 -0.010157 Ang= -1.19 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) = -268.373167256 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 0.001237828 -0.003023495 0.000898430 2 1 -0.000757301 0.000566380 -0.000179211 3 1 -0.000219966 0.000761794 -0.000528691 4 1 -0.000352048 0.001013679 -0.000384423 5 6 -0.002015000 0.001403711 -0.002473441 6 1 0.000893457 -0.000174274 0.000188942 7 1 -0.000238935 0.000529484 0.000478765 8 1 -0.001272558 -0.000477796 0.000011646 9 6 0.001738636 -0.000096910 -0.000226964 10 8 0.001617609 -0.001206397 0.000280557 11 8 -0.000631722 0.000703825 0.001934390 ------------------------------------------------------------------- Cartesian Forces: Max 0.003023495 RMS 0.001126983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005348613 RMS 0.001410326 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.59D-04 DEPred=-1.14D-03 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.0454D-01 4.3703D-01 Trust test= 7.51D-01 RLast= 1.46D-01 DXMaxT set to 4.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00773 0.00784 0.01072 0.01987 0.06770 Eigenvalues --- 0.07342 0.10431 0.10459 0.15581 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16831 0.24923 Eigenvalues --- 0.25000 0.30448 0.32537 0.34606 0.34779 Eigenvalues --- 0.35044 0.35093 0.35239 0.35553 0.36712 Eigenvalues --- 0.51634 0.90421 RFO step: Lambda=-1.46367979D-04 EMin= 7.72666373D-03 Quartic linear search produced a step of -0.18485. Iteration 1 RMS(Cart)= 0.01613589 RMS(Int)= 0.00012838 Iteration 2 RMS(Cart)= 0.00015689 RMS(Int)= 0.00003012 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05770 0.00069 -0.00116 0.00315 0.00199 2.05969 R2 2.05362 -0.00080 0.00125 -0.00355 -0.00230 2.05131 R3 2.05996 0.00015 0.00008 0.00024 0.00032 2.06027 R4 2.83330 0.00041 -0.00025 0.00137 0.00112 2.83442 R5 2.05307 0.00029 0.00054 -0.00006 0.00048 2.05355 R6 2.05286 0.00055 0.00058 0.00050 0.00108 2.05394 R7 2.05313 -0.00040 -0.00097 0.00039 -0.00058 2.05255 R8 2.78330 -0.00201 -0.00096 -0.00329 -0.00424 2.77906 R9 2.32884 -0.00104 -0.00017 -0.00071 -0.00088 2.32796 R10 2.61556 -0.00377 -0.00169 -0.00395 -0.00565 2.60992 A1 1.91429 -0.00008 0.00029 -0.00018 0.00012 1.91441 A2 1.88367 -0.00059 0.00595 -0.01474 -0.00878 1.87489 A3 1.91135 0.00000 -0.00009 -0.00132 -0.00139 1.90996 A4 1.90455 0.00063 -0.00587 0.01384 0.00798 1.91253 A5 1.93739 0.00050 -0.00246 0.00762 0.00516 1.94255 A6 1.91177 -0.00049 0.00228 -0.00583 -0.00354 1.90823 A7 1.92820 0.00044 -0.00355 0.00983 0.00634 1.93454 A8 1.92759 0.00003 0.00211 -0.00345 -0.00143 1.92616 A9 1.86638 0.00170 0.01054 -0.00447 0.00606 1.87243 A10 1.93979 0.00036 -0.00014 -0.00014 -0.00025 1.93954 A11 1.91819 -0.00008 0.00096 -0.00134 -0.00034 1.91785 A12 1.88168 -0.00247 -0.00973 -0.00089 -0.01064 1.87104 A13 2.18583 0.00139 0.00336 0.00002 0.00337 2.18920 A14 1.93837 0.00125 0.00032 0.00365 0.00397 1.94234 A15 2.15898 -0.00264 -0.00367 -0.00366 -0.00734 2.15164 A16 2.07981 -0.00535 -0.00741 -0.00743 -0.01485 2.06496 D1 1.02378 -0.00040 0.00433 -0.00961 -0.00529 1.01850 D2 -2.11553 -0.00045 0.00389 -0.01334 -0.00946 -2.12499 D3 3.14002 -0.00018 0.00306 -0.00577 -0.00271 3.13730 D4 0.00070 -0.00023 0.00262 -0.00950 -0.00688 -0.00618 D5 -1.03884 0.00061 -0.00431 0.01253 0.00823 -1.03060 D6 2.10504 0.00055 -0.00475 0.00880 0.00406 2.10910 D7 -2.04621 -0.00068 -0.00828 -0.00299 -0.01116 -2.05737 D8 0.04725 0.00081 -0.00551 0.00543 -0.00009 0.04716 D9 2.16402 -0.00033 -0.01094 0.00391 -0.00712 2.15689 D10 -3.12452 -0.00041 -0.00313 -0.01196 -0.01510 -3.13961 D11 0.01932 -0.00047 -0.00356 -0.01563 -0.01918 0.00014 Item Value Threshold Converged? Maximum Force 0.005349 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.037401 0.001800 NO RMS Displacement 0.016140 0.001200 NO Predicted change in Energy=-1.186515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804725 -0.552543 -0.000645 2 1 0 -2.380189 -0.267224 -0.881215 3 1 0 -1.657466 -1.627987 0.007315 4 1 0 -2.381051 -0.256189 0.876093 5 6 0 1.932611 -0.151041 0.015790 6 1 0 2.419886 -0.489411 -0.894688 7 1 0 1.891279 0.934472 0.051781 8 1 0 2.440476 -0.552614 0.887889 9 6 0 -0.494109 0.176843 -0.003149 10 8 0 -0.358159 1.401156 -0.015892 11 8 0 0.569787 -0.703679 0.013255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089940 0.000000 3 H 1.085509 1.778620 0.000000 4 H 1.090250 1.757342 1.777690 0.000000 5 C 3.758876 4.406627 3.882022 4.399869 0.000000 6 H 4.318639 4.805234 4.328368 5.122407 1.086692 7 H 3.984270 4.534313 4.377415 4.511093 1.086896 8 H 4.337191 5.142956 4.327236 4.830645 1.086161 9 C 1.499908 2.127321 2.147305 2.126295 2.448843 10 O 2.430992 2.760595 3.296126 2.763063 2.767299 11 O 2.379358 3.113347 2.411439 3.106795 1.470613 6 7 8 9 10 6 H 0.000000 7 H 1.789601 0.000000 8 H 1.783816 1.792239 0.000000 9 C 3.119311 2.503416 3.152435 0.000000 10 O 3.473336 2.298335 3.530779 1.231904 0.000000 11 O 2.071989 2.105080 2.070576 1.381108 2.300492 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 -1.796676 -0.568597 0.000125 2 1 0 -2.378903 -0.276750 -0.873835 3 1 0 -1.642202 -1.643043 -0.005502 4 1 0 -2.370098 -0.286541 0.883458 5 6 0 1.937931 -0.142144 0.000913 6 1 0 2.422400 -0.466412 -0.916169 7 1 0 1.889556 0.942564 0.050029 8 1 0 2.453291 -0.550590 0.865391 9 6 0 -0.490990 0.169582 -0.000870 10 8 0 -0.363286 1.394849 0.000196 11 8 0 0.578832 -0.703883 -0.000744 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9561333 3.9753874 2.9456371 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 178.6495216498 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= 3.65D-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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001150 0.000197 0.003606 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) = -268.373291064 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 0.000428585 -0.000372084 0.000204174 2 1 -0.000143381 0.000199403 -0.000090878 3 1 0.000075895 0.000209393 -0.000075967 4 1 -0.000164310 0.000183857 -0.000028030 5 6 0.000083075 0.000300920 -0.000562765 6 1 0.000317705 0.000057871 0.000118873 7 1 0.000052356 -0.000187293 0.000100668 8 1 -0.000070999 -0.000079213 0.000012286 9 6 0.000365993 -0.000883462 0.000050791 10 8 -0.000209142 0.000386308 -0.000047226 11 8 -0.000735778 0.000184300 0.000318075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883462 RMS 0.000297978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559662 RMS 0.000201003 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.24D-04 DEPred=-1.19D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 7.3499D-01 1.2607D-01 Trust test= 1.04D+00 RLast= 4.20D-02 DXMaxT set to 4.37D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00772 0.00784 0.01073 0.01969 0.06418 Eigenvalues --- 0.07314 0.10150 0.10497 0.15798 0.15991 Eigenvalues --- 0.16000 0.16000 0.16106 0.16553 0.24782 Eigenvalues --- 0.25003 0.30776 0.32819 0.34326 0.34780 Eigenvalues --- 0.35047 0.35107 0.35187 0.35557 0.38708 Eigenvalues --- 0.50539 0.90943 RFO step: Lambda=-7.83055014D-06 EMin= 7.71789410D-03 Quartic linear search produced a step of 0.03879. Iteration 1 RMS(Cart)= 0.00190947 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05969 0.00020 0.00008 0.00062 0.00070 2.06039 R2 2.05131 -0.00020 -0.00009 -0.00063 -0.00072 2.05060 R3 2.06027 0.00012 0.00001 0.00034 0.00035 2.06063 R4 2.83442 -0.00028 0.00004 -0.00090 -0.00086 2.83356 R5 2.05355 0.00003 0.00002 0.00005 0.00007 2.05362 R6 2.05394 -0.00019 0.00004 -0.00059 -0.00055 2.05339 R7 2.05255 0.00001 -0.00002 0.00006 0.00004 2.05259 R8 2.77906 0.00038 -0.00016 0.00118 0.00102 2.78007 R9 2.32796 0.00036 -0.00003 0.00043 0.00039 2.32836 R10 2.60992 -0.00044 -0.00022 -0.00083 -0.00105 2.60887 A1 1.91441 0.00010 0.00000 0.00069 0.00070 1.91511 A2 1.87489 -0.00012 -0.00034 -0.00181 -0.00215 1.87274 A3 1.90996 -0.00009 -0.00005 -0.00096 -0.00102 1.90894 A4 1.91253 0.00014 0.00031 0.00184 0.00215 1.91468 A5 1.94255 -0.00008 0.00020 -0.00007 0.00013 1.94268 A6 1.90823 0.00005 -0.00014 0.00024 0.00010 1.90833 A7 1.93454 -0.00004 0.00025 0.00056 0.00080 1.93534 A8 1.92616 -0.00018 -0.00006 -0.00141 -0.00146 1.92470 A9 1.87243 0.00056 0.00023 0.00350 0.00373 1.87617 A10 1.93954 -0.00006 -0.00001 -0.00092 -0.00093 1.93860 A11 1.91785 0.00005 -0.00001 0.00036 0.00034 1.91819 A12 1.87104 -0.00032 -0.00041 -0.00202 -0.00243 1.86861 A13 2.18920 -0.00031 0.00013 -0.00144 -0.00131 2.18789 A14 1.94234 0.00004 0.00015 0.00014 0.00029 1.94263 A15 2.15164 0.00027 -0.00028 0.00130 0.00101 2.15266 A16 2.06496 0.00017 -0.00058 0.00107 0.00049 2.06546 D1 1.01850 -0.00009 -0.00021 -0.00381 -0.00402 1.01448 D2 -2.12499 -0.00004 -0.00037 0.00099 0.00062 -2.12437 D3 3.13730 -0.00008 -0.00011 -0.00364 -0.00374 3.13356 D4 -0.00618 -0.00003 -0.00027 0.00117 0.00090 -0.00528 D5 -1.03060 0.00008 0.00032 -0.00121 -0.00089 -1.03150 D6 2.10910 0.00013 0.00016 0.00359 0.00375 2.11284 D7 -2.05737 -0.00012 -0.00043 0.00064 0.00020 -2.05717 D8 0.04716 0.00019 0.00000 0.00364 0.00364 0.05080 D9 2.15689 -0.00004 -0.00028 0.00151 0.00124 2.15814 D10 -3.13961 -0.00005 -0.00059 -0.00333 -0.00392 3.13965 D11 0.00014 0.00000 -0.00074 0.00135 0.00060 0.00074 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.004587 0.001800 NO RMS Displacement 0.001909 0.001200 NO Predicted change in Energy=-4.090884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804530 -0.553133 0.000007 2 1 0 -2.378527 -0.266533 -0.881564 3 1 0 -1.657348 -1.628206 0.007687 4 1 0 -2.383273 -0.255045 0.874794 5 6 0 1.932819 -0.150905 0.014422 6 1 0 2.421725 -0.488844 -0.895387 7 1 0 1.892128 0.934282 0.052213 8 1 0 2.440445 -0.553302 0.886306 9 6 0 -0.494393 0.176183 -0.000722 10 8 0 -0.360128 1.400856 -0.016579 11 8 0 0.569423 -0.703569 0.015357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090312 0.000000 3 H 1.085128 1.779051 0.000000 4 H 1.090437 1.756402 1.778880 0.000000 5 C 3.758960 4.404982 3.882237 4.402242 0.000000 6 H 4.320543 4.805417 4.330418 5.126032 1.086730 7 H 3.985024 4.533475 4.378026 4.513335 1.086607 8 H 4.336513 5.141021 4.326581 4.832944 1.086181 9 C 1.499454 2.126462 2.146708 2.126112 2.449199 10 O 2.429948 2.757230 3.295237 2.762185 2.768850 11 O 2.378764 3.112214 2.411124 3.107767 1.471152 6 7 8 9 10 6 H 0.000000 7 H 1.789890 0.000000 8 H 1.782956 1.791443 0.000000 9 C 3.121927 2.504596 3.151546 0.000000 10 O 3.475913 2.301105 3.532301 1.232113 0.000000 11 O 2.075231 2.105579 2.069265 1.380552 2.300802 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 -1.795924 -0.569519 -0.000731 2 1 0 -2.376484 -0.275872 -0.875660 3 1 0 -1.641225 -1.643543 -0.007391 4 1 0 -2.372163 -0.286551 0.880704 5 6 0 1.938561 -0.141262 -0.000365 6 1 0 2.425062 -0.464267 -0.916862 7 1 0 1.890516 0.943050 0.051345 8 1 0 2.453508 -0.551039 0.863754 9 6 0 -0.490915 0.168933 0.001050 10 8 0 -0.365261 1.394621 -0.000016 11 8 0 0.579067 -0.703457 0.000564 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9591058 3.9743558 2.9452245 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 178.6462729940 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= 3.65D-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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000106 0.000077 -0.000278 Ang= -0.04 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) = -268.373294125 A.U. after 8 cycles NFock= 8 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 -0.000006436 0.000010220 0.000214477 2 1 0.000030418 0.000033921 -0.000009331 3 1 -0.000019875 -0.000014674 0.000018185 4 1 -0.000049263 -0.000038757 -0.000014796 5 6 0.000062597 0.000053337 0.000105841 6 1 -0.000097889 0.000008217 -0.000016432 7 1 -0.000030815 -0.000007274 -0.000017510 8 1 0.000042937 -0.000028711 0.000013781 9 6 0.000197892 -0.000364552 -0.000542771 10 8 0.000026315 0.000179012 0.000173020 11 8 -0.000155880 0.000169262 0.000075536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542771 RMS 0.000142854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252105 RMS 0.000080370 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= -3.06D-06 DEPred=-4.09D-06 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 7.3499D-01 3.2682D-02 Trust test= 7.48D-01 RLast= 1.09D-02 DXMaxT set to 4.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00742 0.00786 0.01345 0.02077 0.05963 Eigenvalues --- 0.07328 0.10397 0.10669 0.15416 0.15903 Eigenvalues --- 0.16000 0.16006 0.16274 0.18365 0.24180 Eigenvalues --- 0.25103 0.30480 0.32897 0.33913 0.34770 Eigenvalues --- 0.35059 0.35094 0.35173 0.35651 0.38081 Eigenvalues --- 0.48750 0.90244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.85047552D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79043 0.20957 Iteration 1 RMS(Cart)= 0.00311398 RMS(Int)= 0.00000828 Iteration 2 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06039 0.00000 -0.00015 0.00054 0.00039 2.06078 R2 2.05060 0.00001 0.00015 -0.00053 -0.00038 2.05021 R3 2.06063 0.00001 -0.00007 0.00026 0.00019 2.06082 R4 2.83356 0.00004 0.00018 -0.00048 -0.00030 2.83326 R5 2.05362 -0.00003 -0.00001 -0.00002 -0.00003 2.05359 R6 2.05339 -0.00001 0.00011 -0.00039 -0.00028 2.05311 R7 2.05259 0.00004 -0.00001 0.00012 0.00011 2.05270 R8 2.78007 -0.00002 -0.00021 0.00062 0.00040 2.78048 R9 2.32836 0.00018 -0.00008 0.00042 0.00034 2.32870 R10 2.60887 -0.00025 0.00022 -0.00123 -0.00101 2.60785 A1 1.91511 0.00002 -0.00015 0.00055 0.00040 1.91552 A2 1.87274 -0.00001 0.00045 -0.00182 -0.00137 1.87137 A3 1.90894 -0.00009 0.00021 -0.00125 -0.00103 1.90791 A4 1.91468 -0.00005 -0.00045 0.00155 0.00110 1.91577 A5 1.94268 0.00003 -0.00003 0.00039 0.00036 1.94305 A6 1.90833 0.00009 -0.00002 0.00049 0.00047 1.90880 A7 1.93534 0.00002 -0.00017 0.00064 0.00047 1.93582 A8 1.92470 0.00004 0.00031 -0.00085 -0.00055 1.92416 A9 1.87617 -0.00015 -0.00078 0.00184 0.00106 1.87722 A10 1.93860 0.00004 0.00020 -0.00031 -0.00011 1.93849 A11 1.91819 -0.00003 -0.00007 0.00006 -0.00001 1.91818 A12 1.86861 0.00007 0.00051 -0.00137 -0.00086 1.86775 A13 2.18789 -0.00003 0.00027 -0.00097 -0.00071 2.18718 A14 1.94263 0.00008 -0.00006 0.00053 0.00045 1.94308 A15 2.15266 -0.00005 -0.00021 0.00047 0.00023 2.15289 A16 2.06546 -0.00006 -0.00010 -0.00004 -0.00015 2.06531 D1 1.01448 0.00009 0.00084 0.00417 0.00501 1.01949 D2 -2.12437 -0.00008 -0.00013 -0.00593 -0.00606 -2.13043 D3 3.13356 0.00008 0.00078 0.00427 0.00506 3.13862 D4 -0.00528 -0.00010 -0.00019 -0.00583 -0.00601 -0.01130 D5 -1.03150 0.00011 0.00019 0.00680 0.00698 -1.02451 D6 2.11284 -0.00007 -0.00079 -0.00330 -0.00409 2.10876 D7 -2.05717 0.00007 -0.00004 0.00380 0.00376 -2.05340 D8 0.05080 -0.00002 -0.00076 0.00574 0.00497 0.05578 D9 2.15814 0.00006 -0.00026 0.00457 0.00431 2.16244 D10 3.13965 0.00012 0.00082 0.00495 0.00577 -3.13776 D11 0.00074 -0.00005 -0.00013 -0.00491 -0.00504 -0.00430 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.010885 0.001800 NO RMS Displacement 0.003113 0.001200 NO Predicted change in Energy=-2.295395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804335 -0.553515 0.000434 2 1 0 -2.381266 -0.266714 -0.879411 3 1 0 -1.657891 -1.628481 0.008425 4 1 0 -2.380522 -0.253290 0.876303 5 6 0 1.932829 -0.150630 0.014920 6 1 0 2.423654 -0.486177 -0.894718 7 1 0 1.891721 0.934280 0.055867 8 1 0 2.439211 -0.555360 0.886522 9 6 0 -0.494114 0.175291 -0.006482 10 8 0 -0.360379 1.400243 -0.018896 11 8 0 0.569434 -0.703863 0.013571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090519 0.000000 3 H 1.084925 1.779308 0.000000 4 H 1.090538 1.755765 1.779482 0.000000 5 C 3.758845 4.407348 3.882957 4.399718 0.000000 6 H 4.322236 4.809954 4.333537 5.125511 1.086712 7 H 3.984650 4.536028 4.378326 4.509490 1.086460 8 H 4.335071 5.141871 4.325377 4.829201 1.086242 9 C 1.499295 2.125728 2.146670 2.126389 2.448822 10 O 2.429516 2.757393 3.295065 2.759806 2.768601 11 O 2.378561 3.113703 2.411622 3.106375 1.471365 6 7 8 9 10 6 H 0.000000 7 H 1.790046 0.000000 8 H 1.782651 1.791302 0.000000 9 C 3.120877 2.504428 3.152094 0.000000 10 O 3.475124 2.301014 3.532969 1.232294 0.000000 11 O 2.076177 2.105646 2.068856 1.380017 2.300624 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 -1.795795 -0.569453 0.000825 2 1 0 -2.379464 -0.274624 -0.871894 3 1 0 -1.641947 -1.643388 -0.006742 4 1 0 -2.369245 -0.285260 0.883809 5 6 0 1.938543 -0.140928 0.000834 6 1 0 2.426693 -0.460568 -0.915944 7 1 0 1.890225 0.943008 0.056907 8 1 0 2.452429 -0.554049 0.864068 9 6 0 -0.490656 0.168436 -0.003090 10 8 0 -0.365389 1.394341 0.000615 11 8 0 0.578984 -0.703522 -0.000817 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9626804 3.9745766 2.9456053 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 178.6562238029 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= 3.65D-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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000204 -0.000034 -0.000004 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) = -268.373292187 A.U. after 8 cycles NFock= 8 Conv=0.92D-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 -0.000230982 0.000257430 -0.000455732 2 1 0.000011175 -0.000127824 0.000039232 3 1 -0.000045358 -0.000130374 0.000032606 4 1 0.000145745 -0.000094075 0.000014443 5 6 0.000085840 -0.000116219 0.000256319 6 1 -0.000174580 0.000020399 -0.000075526 7 1 -0.000042045 0.000071638 -0.000052847 8 1 0.000022509 -0.000004645 -0.000009547 9 6 -0.000001638 0.000030082 0.000961227 10 8 0.000074380 0.000031914 -0.000371167 11 8 0.000154955 0.000061674 -0.000339010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961227 RMS 0.000229700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270846 RMS 0.000118801 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= 1.94D-06 DEPred=-2.30D-06 R=-8.44D-01 Trust test=-8.44D-01 RLast= 1.77D-02 DXMaxT set to 2.19D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00602 0.00786 0.01989 0.03894 0.05816 Eigenvalues --- 0.07376 0.10292 0.10588 0.15628 0.15920 Eigenvalues --- 0.16000 0.16064 0.16643 0.17173 0.23719 Eigenvalues --- 0.25130 0.29731 0.33104 0.33833 0.34802 Eigenvalues --- 0.35039 0.35079 0.35168 0.35607 0.37857 Eigenvalues --- 0.47543 0.89483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.71581923D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.33609 0.57822 0.08570 Iteration 1 RMS(Cart)= 0.00232089 RMS(Int)= 0.00000439 Iteration 2 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06078 -0.00007 -0.00032 0.00013 -0.00019 2.06059 R2 2.05021 0.00012 0.00032 -0.00007 0.00025 2.05046 R3 2.06082 -0.00009 -0.00016 0.00002 -0.00013 2.06068 R4 2.83326 0.00015 0.00027 0.00001 0.00028 2.83354 R5 2.05359 -0.00002 0.00002 -0.00006 -0.00004 2.05355 R6 2.05311 0.00007 0.00023 -0.00009 0.00014 2.05325 R7 2.05270 0.00001 -0.00008 0.00009 0.00001 2.05271 R8 2.78048 -0.00011 -0.00035 0.00011 -0.00025 2.78023 R9 2.32870 0.00004 -0.00026 0.00024 -0.00002 2.32868 R10 2.60785 0.00002 0.00076 -0.00062 0.00014 2.60799 A1 1.91552 -0.00009 -0.00033 0.00011 -0.00022 1.91530 A2 1.87137 0.00006 0.00109 -0.00042 0.00068 1.87205 A3 1.90791 0.00015 0.00077 -0.00030 0.00047 1.90838 A4 1.91577 -0.00006 -0.00091 0.00018 -0.00073 1.91504 A5 1.94305 0.00006 -0.00025 0.00026 0.00000 1.94305 A6 1.90880 -0.00012 -0.00032 0.00015 -0.00017 1.90863 A7 1.93582 0.00001 -0.00038 0.00007 -0.00031 1.93551 A8 1.92416 0.00011 0.00049 0.00005 0.00053 1.92469 A9 1.87722 -0.00027 -0.00102 -0.00020 -0.00122 1.87600 A10 1.93849 0.00007 0.00016 0.00027 0.00042 1.93891 A11 1.91818 -0.00004 -0.00002 -0.00014 -0.00016 1.91802 A12 1.86775 0.00012 0.00078 -0.00006 0.00072 1.86847 A13 2.18718 0.00007 0.00059 -0.00029 0.00030 2.18748 A14 1.94308 0.00003 -0.00032 0.00033 0.00001 1.94310 A15 2.15289 -0.00010 -0.00024 -0.00004 -0.00028 2.15261 A16 2.06531 0.00000 0.00006 -0.00014 -0.00008 2.06523 D1 1.01949 -0.00016 -0.00298 -0.00048 -0.00346 1.01603 D2 -2.13043 0.00019 0.00397 -0.00009 0.00388 -2.12654 D3 3.13862 -0.00013 -0.00304 -0.00038 -0.00342 3.13520 D4 -0.01130 0.00022 0.00391 0.00001 0.00392 -0.00737 D5 -1.02451 -0.00025 -0.00456 0.00011 -0.00445 -1.02896 D6 2.10876 0.00009 0.00239 0.00050 0.00289 2.11165 D7 -2.05340 0.00012 -0.00252 0.00497 0.00246 -2.05095 D8 0.05578 -0.00006 -0.00361 0.00485 0.00124 0.05702 D9 2.16244 0.00007 -0.00297 0.00506 0.00209 2.16453 D10 -3.13776 -0.00016 -0.00350 0.00052 -0.00298 -3.14074 D11 -0.00430 0.00017 0.00329 0.00090 0.00420 -0.00010 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.005459 0.001800 NO RMS Displacement 0.002321 0.001200 NO Predicted change in Energy=-3.206825D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804400 -0.553332 0.000381 2 1 0 -2.379204 -0.267755 -0.881128 3 1 0 -1.658017 -1.628425 0.009934 4 1 0 -2.382404 -0.252836 0.874870 5 6 0 1.932823 -0.150654 0.015256 6 1 0 2.420766 -0.484722 -0.896451 7 1 0 1.891607 0.934274 0.057582 8 1 0 2.441420 -0.556733 0.884945 9 6 0 -0.494000 0.175477 -0.003662 10 8 0 -0.359794 1.400314 -0.020451 11 8 0 0.569544 -0.703823 0.015258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090418 0.000000 3 H 1.085055 1.779192 0.000000 4 H 1.090466 1.756064 1.779071 0.000000 5 C 3.758884 4.405768 3.883036 4.401200 0.000000 6 H 4.319843 4.804895 4.331981 5.124626 1.086691 7 H 3.984559 4.534961 4.378302 4.510472 1.086535 8 H 4.336986 5.142074 4.326610 4.833397 1.086246 9 C 1.499443 2.126122 2.146901 2.126344 2.448711 10 O 2.429826 2.757034 3.295386 2.761423 2.768188 11 O 2.378756 3.112679 2.411834 3.107461 1.471233 6 7 8 9 10 6 H 0.000000 7 H 1.789899 0.000000 8 H 1.782970 1.791627 0.000000 9 C 3.119101 2.504125 3.153163 0.000000 10 O 3.471635 2.300453 3.535049 1.232282 0.000000 11 O 2.075148 2.105471 2.069278 1.380091 2.300508 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 -1.796045 -0.569158 0.000015 2 1 0 -2.377676 -0.274556 -0.874014 3 1 0 -1.642352 -1.643249 -0.007122 4 1 0 -2.371176 -0.285543 0.882004 5 6 0 1.938397 -0.141199 0.000354 6 1 0 2.423490 -0.458450 -0.918850 7 1 0 1.890089 0.942680 0.058933 8 1 0 2.454572 -0.556566 0.861147 9 6 0 -0.490641 0.168574 -0.000440 10 8 0 -0.364809 1.394414 0.000136 11 8 0 0.578907 -0.703617 -0.000345 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9619661 3.9747981 2.9456959 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 178.6566998491 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= 3.65D-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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000153 -0.000019 0.000086 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) = -268.373295703 A.U. after 8 cycles NFock= 8 Conv=0.78D-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 -0.000094352 0.000127482 -0.000062895 2 1 0.000031902 -0.000043043 0.000015836 3 1 -0.000012110 -0.000054463 0.000019245 4 1 0.000037566 -0.000053032 0.000010115 5 6 0.000065519 -0.000046970 0.000091038 6 1 -0.000032600 0.000041123 -0.000039922 7 1 -0.000009281 0.000025402 -0.000027272 8 1 -0.000021642 -0.000020413 -0.000026683 9 6 0.000022869 -0.000057533 -0.000019614 10 8 0.000004474 0.000044924 -0.000002456 11 8 0.000007654 0.000036524 0.000042608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127482 RMS 0.000046618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061062 RMS 0.000027826 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= -3.52D-06 DEPred=-3.21D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 3.6749D-01 3.3553D-02 Trust test= 1.10D+00 RLast= 1.12D-02 DXMaxT set to 2.19D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00339 0.00785 0.01993 0.04567 0.06378 Eigenvalues --- 0.07381 0.10405 0.10578 0.15893 0.15948 Eigenvalues --- 0.16000 0.16100 0.16405 0.18594 0.23981 Eigenvalues --- 0.25062 0.30706 0.33023 0.34292 0.34793 Eigenvalues --- 0.35046 0.35097 0.35173 0.35708 0.37426 Eigenvalues --- 0.50191 0.88575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.19990819D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39908 -0.18631 -0.22160 0.00883 Iteration 1 RMS(Cart)= 0.00508900 RMS(Int)= 0.00001633 Iteration 2 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06059 -0.00004 0.00000 -0.00002 -0.00002 2.06057 R2 2.05046 0.00005 0.00002 0.00008 0.00010 2.05056 R3 2.06068 -0.00003 -0.00002 -0.00003 -0.00005 2.06063 R4 2.83354 0.00004 0.00005 0.00002 0.00008 2.83362 R5 2.05355 0.00001 -0.00002 0.00004 0.00002 2.05357 R6 2.05325 0.00002 0.00000 -0.00002 -0.00002 2.05323 R7 2.05271 -0.00002 0.00003 -0.00009 -0.00006 2.05264 R8 2.78023 0.00000 -0.00002 0.00021 0.00019 2.78042 R9 2.32868 0.00005 0.00006 0.00022 0.00028 2.32896 R10 2.60799 -0.00001 -0.00015 -0.00042 -0.00057 2.60743 A1 1.91530 -0.00002 -0.00001 -0.00001 -0.00002 1.91527 A2 1.87205 0.00003 0.00000 0.00013 0.00013 1.87218 A3 1.90838 0.00002 -0.00002 0.00000 -0.00002 1.90836 A4 1.91504 -0.00004 -0.00008 -0.00023 -0.00030 1.91474 A5 1.94305 0.00001 0.00008 0.00007 0.00015 1.94320 A6 1.90863 -0.00001 0.00003 0.00004 0.00007 1.90871 A7 1.93551 -0.00003 -0.00003 -0.00037 -0.00040 1.93511 A8 1.92469 0.00004 0.00011 0.00017 0.00028 1.92497 A9 1.87600 -0.00004 -0.00030 0.00036 0.00006 1.87606 A10 1.93891 0.00004 0.00015 0.00048 0.00064 1.93955 A11 1.91802 -0.00001 -0.00007 -0.00005 -0.00012 1.91790 A12 1.86847 -0.00001 0.00013 -0.00062 -0.00049 1.86798 A13 2.18748 0.00000 -0.00002 -0.00032 -0.00035 2.18713 A14 1.94310 0.00001 0.00010 0.00020 0.00030 1.94340 A15 2.15261 -0.00001 -0.00007 0.00012 0.00005 2.15266 A16 2.06523 0.00005 -0.00007 0.00029 0.00022 2.06545 D1 1.01603 0.00001 -0.00028 0.00006 -0.00022 1.01581 D2 -2.12654 0.00002 0.00026 -0.00001 0.00025 -2.12629 D3 3.13520 0.00001 -0.00026 0.00008 -0.00017 3.13503 D4 -0.00737 0.00002 0.00028 0.00002 0.00030 -0.00707 D5 -1.02896 -0.00003 -0.00028 -0.00013 -0.00041 -1.02937 D6 2.11165 -0.00003 0.00025 -0.00019 0.00006 2.11172 D7 -2.05095 0.00006 0.00178 0.00926 0.01104 -2.03990 D8 0.05702 0.00000 0.00152 0.00901 0.01053 0.06755 D9 2.16453 0.00004 0.00174 0.00920 0.01094 2.17547 D10 -3.14074 0.00000 0.00007 0.00004 0.00011 -3.14062 D11 -0.00010 0.00000 0.00060 -0.00002 0.00058 0.00048 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.015600 0.001800 NO RMS Displacement 0.005089 0.001200 NO Predicted change in Energy=-5.668966D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804417 -0.553326 0.000668 2 1 0 -2.378563 -0.270810 -0.882240 3 1 0 -1.658373 -1.628475 0.014236 4 1 0 -2.382914 -0.249789 0.873746 5 6 0 1.932986 -0.150551 0.016348 6 1 0 2.417726 -0.478286 -0.899368 7 1 0 1.891898 0.934067 0.065837 8 1 0 2.444125 -0.562879 0.881554 9 6 0 -0.493854 0.175265 -0.005123 10 8 0 -0.359836 1.400202 -0.026455 11 8 0 0.569563 -0.703634 0.017331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090406 0.000000 3 H 1.085108 1.779212 0.000000 4 H 1.090440 1.756117 1.778902 0.000000 5 C 3.759076 4.405834 3.883571 4.401360 0.000000 6 H 4.317659 4.800804 4.332688 5.122723 1.086701 7 H 3.984888 4.537336 4.378780 4.508686 1.086524 8 H 4.338912 5.143403 4.326456 4.837188 1.086213 9 C 1.499484 2.126134 2.147081 2.126413 2.448708 10 O 2.429777 2.756793 3.295563 2.761463 2.768339 11 O 2.378792 3.112557 2.412268 3.107498 1.471334 6 7 8 9 10 6 H 0.000000 7 H 1.789653 0.000000 8 H 1.783125 1.791982 0.000000 9 C 3.115140 2.504522 3.156386 0.000000 10 O 3.464902 2.301327 3.541238 1.232430 0.000000 11 O 2.075289 2.105467 2.068979 1.379791 2.300397 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 -1.796114 -0.569089 -0.000002 2 1 0 -2.377582 -0.274312 -0.874066 3 1 0 -1.642788 -1.643286 -0.007128 4 1 0 -2.371229 -0.285599 0.882004 5 6 0 1.938531 -0.141214 0.000477 6 1 0 2.419792 -0.448753 -0.924038 7 1 0 1.890483 0.942006 0.070186 8 1 0 2.457756 -0.565883 0.854831 9 6 0 -0.490524 0.168399 -0.000302 10 8 0 -0.364852 1.394405 0.000124 11 8 0 0.578877 -0.703499 -0.000478 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9627479 3.9745327 2.9456277 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 178.6559020147 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= 3.65D-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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000591 -0.000076 0.000009 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) = -268.373297073 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 -0.000063423 0.000056737 -0.000040769 2 1 0.000029133 -0.000037709 0.000017755 3 1 0.000001874 -0.000026631 0.000003463 4 1 0.000027528 -0.000025013 0.000015801 5 6 -0.000023057 -0.000052735 0.000025372 6 1 0.000030089 0.000052909 -0.000037509 7 1 0.000006541 0.000031531 -0.000008894 8 1 -0.000045548 -0.000019206 -0.000043502 9 6 -0.000081449 0.000191234 -0.000093800 10 8 0.000014037 -0.000100944 0.000029090 11 8 0.000104274 -0.000070173 0.000132993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191234 RMS 0.000061567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101755 RMS 0.000036335 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 1 2 3 4 5 6 7 DE= -1.37D-06 DEPred=-5.67D-07 R= 2.42D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 3.6749D-01 5.6537D-02 Trust test= 2.42D+00 RLast= 1.88D-02 DXMaxT set to 2.19D-01 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00005 0.00785 0.02050 0.04825 0.06156 Eigenvalues --- 0.07429 0.10399 0.10744 0.15852 0.15913 Eigenvalues --- 0.16000 0.16043 0.16531 0.21122 0.24797 Eigenvalues --- 0.27321 0.32406 0.32998 0.34137 0.34800 Eigenvalues --- 0.35063 0.35160 0.35315 0.36190 0.44275 Eigenvalues --- 0.66088 1.55741 Eigenvalue 1 is 5.35D-05 Eigenvector: D7 D9 D8 A10 A12 1 0.58360 0.57989 0.56361 0.03037 -0.02893 R10 D11 A7 A13 A14 1 -0.02826 0.02480 -0.01913 -0.01664 0.01496 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.84135578D-07. DidBck=T Rises=F RFO-DIIS coefs: -1.36533 8.33229 -2.60414 -3.35162 -0.01119 Iteration 1 RMS(Cart)= 0.04743615 RMS(Int)= 0.00141902 Iteration 2 RMS(Cart)= 0.00148496 RMS(Int)= 0.00000942 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06057 -0.00004 0.00024 -0.00032 -0.00008 2.06048 R2 2.05056 0.00002 -0.00007 0.00104 0.00097 2.05153 R3 2.06063 -0.00001 -0.00004 -0.00049 -0.00053 2.06011 R4 2.83362 0.00002 0.00046 0.00036 0.00082 2.83443 R5 2.05357 0.00003 -0.00039 0.00044 0.00005 2.05362 R6 2.05323 0.00003 -0.00004 -0.00025 -0.00029 2.05294 R7 2.05264 -0.00005 0.00058 -0.00104 -0.00046 2.05219 R8 2.78042 -0.00003 -0.00058 0.00258 0.00201 2.78243 R9 2.32896 -0.00010 0.00036 0.00273 0.00308 2.33204 R10 2.60743 0.00010 -0.00124 -0.00504 -0.00628 2.60115 A1 1.91527 -0.00001 0.00009 -0.00020 -0.00011 1.91517 A2 1.87218 0.00003 -0.00090 0.00182 0.00093 1.87311 A3 1.90836 0.00002 -0.00063 0.00017 -0.00047 1.90789 A4 1.91474 -0.00001 0.00005 -0.00306 -0.00301 1.91172 A5 1.94320 0.00000 0.00090 0.00085 0.00175 1.94494 A6 1.90871 -0.00002 0.00042 0.00046 0.00089 1.90959 A7 1.93511 -0.00004 0.00068 -0.00423 -0.00356 1.93155 A8 1.92497 0.00001 0.00067 0.00223 0.00290 1.92787 A9 1.87606 0.00006 -0.00386 0.00379 -0.00007 1.87599 A10 1.93955 0.00003 0.00062 0.00579 0.00640 1.94595 A11 1.91790 0.00001 -0.00074 -0.00058 -0.00132 1.91658 A12 1.86798 -0.00006 0.00253 -0.00715 -0.00462 1.86336 A13 2.18713 0.00004 0.00019 -0.00393 -0.00377 2.18336 A14 1.94340 -0.00002 0.00088 0.00247 0.00331 1.94671 A15 2.15266 -0.00002 -0.00098 0.00146 0.00045 2.15311 A16 2.06545 -0.00002 -0.00150 0.00378 0.00228 2.06773 D1 1.01581 0.00002 -0.00331 0.00078 -0.00253 1.01328 D2 -2.12629 0.00000 0.00221 -0.00001 0.00221 -2.12409 D3 3.13503 0.00002 -0.00304 0.00119 -0.00184 3.13319 D4 -0.00707 0.00000 0.00249 0.00041 0.00289 -0.00418 D5 -1.02937 -0.00001 -0.00211 -0.00179 -0.00389 -1.03326 D6 2.11172 -0.00003 0.00342 -0.00257 0.00084 2.11256 D7 -2.03990 0.00005 0.00120 0.10183 0.10303 -1.93688 D8 0.06755 0.00003 -0.00076 0.09867 0.09791 0.16546 D9 2.17547 0.00004 0.00109 0.10101 0.10210 2.27757 D10 -3.14062 0.00000 0.00134 -0.00010 0.00123 -3.13939 D11 0.00048 -0.00001 0.00674 -0.00087 0.00587 0.00634 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.145047 0.001800 NO RMS Displacement 0.047528 0.001200 NO Predicted change in Energy=-2.769565D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804491 -0.553328 0.003417 2 1 0 -2.372293 -0.299137 -0.892059 3 1 0 -1.662461 -1.628407 0.054461 4 1 0 -2.387689 -0.221498 0.862614 5 6 0 1.934697 -0.149267 0.026631 6 1 0 2.388327 -0.416947 -0.923921 7 1 0 1.896016 0.930202 0.142592 8 1 0 2.468510 -0.618789 0.847561 9 6 0 -0.492110 0.172568 -0.018627 10 8 0 -0.359975 1.397862 -0.082706 11 8 0 0.569808 -0.701475 0.036572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090362 0.000000 3 H 1.085621 1.779528 0.000000 4 H 1.090161 1.756457 1.777206 0.000000 5 C 3.761028 4.406429 3.889495 4.403079 0.000000 6 H 4.296310 4.762185 4.339787 5.102964 1.086730 7 H 3.989233 4.560728 4.383721 4.493881 1.086369 8 H 4.356076 5.153817 4.325882 4.872446 1.085971 9 C 1.499918 2.126141 2.149087 2.127227 2.448472 10 O 2.429235 2.753957 3.297512 2.761807 2.769672 11 O 2.379148 3.111301 2.417137 3.107976 1.472397 6 7 8 9 10 6 H 0.000000 7 H 1.787354 0.000000 8 H 1.784746 1.795579 0.000000 9 C 3.076362 2.510607 3.184619 0.000000 10 O 3.399168 2.314943 3.596193 1.234062 0.000000 11 O 2.076178 2.105336 2.066303 1.376470 2.299117 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 -1.796854 -0.568244 -0.000113 2 1 0 -2.376623 -0.271133 -0.874460 3 1 0 -1.647826 -1.643564 -0.007275 4 1 0 -2.371907 -0.285815 0.881929 5 6 0 1.939872 -0.141393 0.001699 6 1 0 2.383915 -0.355817 -0.966717 7 1 0 1.896115 0.930223 0.174678 8 1 0 2.486064 -0.649843 0.790677 9 6 0 -0.489175 0.166418 0.001078 10 8 0 -0.365111 1.394228 -0.000004 11 8 0 0.578512 -0.702320 -0.001849 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9719704 3.9720355 2.9451081 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 178.6505506629 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= 3.65D-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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005541 -0.000709 0.000123 Ang= -0.64 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) = -268.373303078 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 0.000192785 -0.000613034 0.000143009 2 1 0.000026276 -0.000019026 0.000055684 3 1 0.000153416 0.000236988 -0.000168465 4 1 -0.000048897 0.000258301 0.000087586 5 6 -0.001033334 -0.000095727 -0.000614644 6 1 0.000674014 0.000182142 -0.000041256 7 1 0.000226107 0.000098216 0.000182772 8 1 -0.000293204 0.000064326 -0.000219597 9 6 -0.001234178 0.002870491 -0.000904483 10 8 0.000164241 -0.001675839 0.000398001 11 8 0.001172775 -0.001306838 0.001081393 ------------------------------------------------------------------- Cartesian Forces: Max 0.002870491 RMS 0.000790595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001666059 RMS 0.000471305 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 1 2 3 4 5 6 7 8 DE= -6.01D-06 DEPred=-2.77D-06 R= 2.17D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 3.6749D-01 5.2721D-01 Trust test= 2.17D+00 RLast= 1.76D-01 DXMaxT set to 3.67D-01 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00004 0.00785 0.02049 0.04737 0.06425 Eigenvalues --- 0.07423 0.10431 0.10630 0.15970 0.15999 Eigenvalues --- 0.16023 0.16320 0.16656 0.19294 0.24775 Eigenvalues --- 0.26189 0.32175 0.33345 0.34335 0.34803 Eigenvalues --- 0.35086 0.35155 0.35304 0.35894 0.41145 Eigenvalues --- 0.68125 1.19327 Eigenvalue 1 is 4.04D-05 Eigenvector: D7 D9 D8 A12 R10 1 -0.58147 -0.57766 -0.56740 0.03915 0.03289 A10 A9 A7 A14 D11 1 -0.03013 -0.02012 0.01957 -0.01708 -0.01681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.02707868D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.92351 7.74723 0.00000 -2.59102 -3.23269 Iteration 1 RMS(Cart)= 0.05664564 RMS(Int)= 0.00200611 Iteration 2 RMS(Cart)= 0.00211232 RMS(Int)= 0.00001157 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00001145 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06048 -0.00006 0.00019 -0.00015 0.00004 2.06052 R2 2.05153 -0.00023 -0.00110 0.00172 0.00063 2.05215 R3 2.06011 0.00018 0.00055 -0.00073 -0.00018 2.05992 R4 2.83443 -0.00022 -0.00046 0.00077 0.00031 2.83474 R5 2.05362 0.00027 -0.00034 0.00094 0.00061 2.05423 R6 2.05294 0.00011 0.00036 -0.00059 -0.00022 2.05272 R7 2.05219 -0.00034 0.00093 -0.00205 -0.00112 2.05107 R8 2.78243 -0.00030 -0.00290 0.00454 0.00164 2.78407 R9 2.33204 -0.00167 -0.00332 0.00604 0.00271 2.33475 R10 2.60115 0.00127 0.00632 -0.01347 -0.00715 2.59400 A1 1.91517 0.00004 0.00009 0.00021 0.00030 1.91547 A2 1.87311 0.00001 -0.00151 0.00230 0.00079 1.87390 A3 1.90789 0.00004 0.00016 -0.00128 -0.00113 1.90676 A4 1.91172 0.00028 0.00330 -0.00570 -0.00240 1.90932 A5 1.94494 -0.00021 -0.00131 0.00263 0.00132 1.94626 A6 1.90959 -0.00016 -0.00074 0.00185 0.00111 1.91070 A7 1.93155 -0.00025 0.00426 -0.00855 -0.00430 1.92726 A8 1.92787 -0.00027 -0.00259 0.00488 0.00230 1.93017 A9 1.87599 0.00107 -0.00322 0.01100 0.00779 1.88377 A10 1.94595 -0.00021 -0.00652 0.01283 0.00631 1.95226 A11 1.91658 0.00024 0.00087 -0.00174 -0.00088 1.91570 A12 1.86336 -0.00055 0.00744 -0.01880 -0.01136 1.85200 A13 2.18336 0.00057 0.00467 -0.00741 -0.00277 2.18058 A14 1.94671 -0.00031 -0.00310 0.00665 0.00351 1.95022 A15 2.15311 -0.00025 -0.00146 0.00075 -0.00074 2.15236 A16 2.06773 -0.00089 -0.00403 0.00273 -0.00130 2.06643 D1 1.01328 0.00013 -0.00038 -0.00036 -0.00074 1.01254 D2 -2.12409 -0.00011 0.00024 0.00036 0.00060 -2.12349 D3 3.13319 0.00007 -0.00102 0.00075 -0.00027 3.13292 D4 -0.00418 -0.00017 -0.00039 0.00147 0.00108 -0.00310 D5 -1.03326 0.00017 0.00177 -0.00345 -0.00168 -1.03494 D6 2.11256 -0.00006 0.00240 -0.00274 -0.00034 2.11222 D7 -1.93688 -0.00011 -0.10737 0.23149 0.12410 -1.81277 D8 0.16546 0.00038 -0.10369 0.22679 0.12310 0.28856 D9 2.27757 -0.00006 -0.10657 0.22996 0.12340 2.40097 D10 -3.13939 0.00002 -0.00037 0.00002 -0.00035 -3.13974 D11 0.00634 -0.00021 0.00022 0.00075 0.00098 0.00732 Item Value Threshold Converged? Maximum Force 0.001666 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.171574 0.001800 NO RMS Displacement 0.056729 0.001200 NO Predicted change in Energy=-1.768166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804189 -0.553163 0.007092 2 1 0 -2.364295 -0.332981 -0.902156 3 1 0 -1.667457 -1.626192 0.103045 4 1 0 -2.392407 -0.186519 0.848408 5 6 0 1.934573 -0.146972 0.036648 6 1 0 2.356068 -0.338443 -0.946897 7 1 0 1.901097 0.920790 0.233385 8 1 0 2.490189 -0.681388 0.800677 9 6 0 -0.489144 0.167314 -0.035449 10 8 0 -0.355750 1.390318 -0.149131 11 8 0 0.569655 -0.700980 0.060913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090381 0.000000 3 H 1.085952 1.780002 0.000000 4 H 1.090064 1.756905 1.775887 0.000000 5 C 3.760878 4.404113 3.894498 4.402644 0.000000 6 H 4.273633 4.720578 4.353095 5.078801 1.087051 7 H 3.994107 4.588569 4.386192 4.476445 1.086251 8 H 4.368971 5.156263 4.320343 4.907843 1.085380 9 C 1.500080 2.125480 2.150410 2.128101 2.445071 10 O 2.428889 2.751555 3.299015 2.762150 2.764661 11 O 2.379051 3.109821 2.421252 3.107833 1.473267 6 7 8 9 10 6 H 0.000000 7 H 1.784862 0.000000 8 H 1.785950 1.798839 0.000000 9 C 3.030141 2.520565 3.208711 0.000000 10 O 3.313458 2.336693 3.646021 1.235499 0.000000 11 O 2.082880 2.105379 2.058176 1.372688 2.296523 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 -1.798435 -0.564357 -0.000699 2 1 0 -2.375446 -0.263303 -0.875545 3 1 0 -1.655870 -1.640887 -0.007859 4 1 0 -2.373035 -0.281143 0.881268 5 6 0 1.938663 -0.142103 0.001947 6 1 0 2.343365 -0.238547 -1.002342 7 1 0 1.904555 0.902415 0.298191 8 1 0 2.509823 -0.742474 0.702934 9 6 0 -0.487149 0.164180 0.001531 10 8 0 -0.360528 1.393172 0.000385 11 8 0 0.576545 -0.703470 -0.002050 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9890914 3.9757739 2.9485969 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 178.7136208450 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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006671 -0.000725 0.000849 Ang= -0.78 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) = -268.373331643 A.U. after 12 cycles NFock= 12 Conv=0.28D-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 0.000264934 -0.001043356 0.000293812 2 1 -0.000019677 -0.000071874 0.000128385 3 1 0.000249296 0.000367083 -0.000345065 4 1 -0.000048443 0.000475809 0.000054656 5 6 -0.001725929 -0.000349174 -0.000427450 6 1 0.000645224 0.000178355 -0.000111962 7 1 0.000487261 0.000087649 0.000328796 8 1 0.000007700 0.000342770 -0.000294343 9 6 -0.002612310 0.005328731 -0.001517506 10 8 0.000196906 -0.002842876 0.000652252 11 8 0.002555038 -0.002473117 0.001238425 ------------------------------------------------------------------- Cartesian Forces: Max 0.005328731 RMS 0.001418098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002980925 RMS 0.000782965 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= -2.86D-05 DEPred=-1.77D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 6.1805D-01 6.4440D-01 Trust test= 1.62D+00 RLast= 2.15D-01 DXMaxT set to 6.18D-01 ITU= 1 1 1 1 -1 1 1 1 0 Eigenvalues --- -0.07743 0.00008 0.00780 0.00832 0.02287 Eigenvalues --- 0.05640 0.07332 0.09864 0.10542 0.13417 Eigenvalues --- 0.15920 0.16005 0.16015 0.17163 0.20259 Eigenvalues --- 0.24950 0.27307 0.32182 0.33804 0.34165 Eigenvalues --- 0.34822 0.35053 0.35116 0.35293 0.35551 Eigenvalues --- 0.54332 0.83288 Eigenvalue 2 is 7.92D-05 Eigenvector: D8 D9 D7 D10 A9 1 -0.58988 -0.52587 -0.51545 0.16222 -0.14425 A12 D1 D3 D5 D6 1 0.12663 0.10169 0.09901 0.08454 -0.08382 Use linear search instead of GDIIS. RFO step: Lambda=-7.75612505D-02 EMin=-7.74297872D-02 I= 1 Eig= -7.74D-02 Dot1= 1.92D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.92D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.14D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.13031473 RMS(Int)= 0.02319953 Iteration 2 RMS(Cart)= 0.02576014 RMS(Int)= 0.00420981 Iteration 3 RMS(Cart)= 0.00063193 RMS(Int)= 0.00417225 Iteration 4 RMS(Cart)= 0.00000381 RMS(Int)= 0.00417224 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00417224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06052 -0.00011 0.00000 -0.02975 -0.02975 2.03077 R2 2.05215 -0.00037 0.00000 -0.00601 -0.00601 2.04614 R3 2.05992 0.00023 0.00000 0.00105 0.00105 2.06097 R4 2.83474 -0.00026 0.00000 0.02106 0.02106 2.85580 R5 2.05423 0.00032 0.00000 0.00401 0.00401 2.05824 R6 2.05272 0.00013 0.00000 0.02748 0.02748 2.08020 R7 2.05107 -0.00037 0.00000 -0.00126 -0.00126 2.04981 R8 2.78407 -0.00044 0.00000 -0.09475 -0.09475 2.68932 R9 2.33475 -0.00285 0.00000 -0.13132 -0.13132 2.20343 R10 2.59400 0.00298 0.00000 0.29640 0.29640 2.89040 A1 1.91547 0.00000 0.00000 -0.02972 -0.02918 1.88629 A2 1.87390 -0.00003 0.00000 0.02286 0.02321 1.89711 A3 1.90676 0.00018 0.00000 0.05446 0.05489 1.96166 A4 1.90932 0.00051 0.00000 0.03768 0.03674 1.94606 A5 1.94626 -0.00033 0.00000 -0.04308 -0.04323 1.90303 A6 1.91070 -0.00032 0.00000 -0.03981 -0.04009 1.87061 A7 1.92726 -0.00032 0.00000 -0.05674 -0.05487 1.87239 A8 1.93017 -0.00043 0.00000 -0.00932 -0.00577 1.92440 A9 1.88377 0.00087 0.00000 -0.13235 -0.12922 1.75455 A10 1.95226 -0.00059 0.00000 -0.14604 -0.15804 1.79422 A11 1.91570 0.00052 0.00000 0.11432 0.10691 2.02261 A12 1.85200 0.00003 0.00000 0.24271 0.23651 2.08851 A13 2.18058 0.00090 0.00000 0.18408 0.18211 2.36269 A14 1.95022 -0.00058 0.00000 -0.07084 -0.07216 1.87806 A15 2.15236 -0.00031 0.00000 -0.11272 -0.11372 2.03865 A16 2.06643 -0.00104 0.00000 -0.17591 -0.17591 1.89052 D1 1.01254 0.00016 0.00000 0.07908 0.08128 1.09382 D2 -2.12349 -0.00015 0.00000 -0.02272 -0.02476 -2.14825 D3 3.13292 0.00006 0.00000 0.05051 0.05203 -3.09823 D4 -0.00310 -0.00025 0.00000 -0.05128 -0.05402 -0.05712 D5 -1.03494 0.00026 0.00000 0.04292 0.04557 -0.98937 D6 2.11222 -0.00005 0.00000 -0.05888 -0.06048 2.05175 D7 -1.81277 0.00000 0.00000 0.10464 0.10342 -1.70935 D8 0.28856 0.00045 0.00000 0.02252 0.01297 0.30153 D9 2.40097 0.00005 0.00000 0.05476 0.06551 2.46648 D10 -3.13974 0.00007 0.00000 0.07348 0.06524 -3.07450 D11 0.00732 -0.00024 0.00000 -0.02750 -0.01926 -0.01194 Item Value Threshold Converged? Maximum Force 0.002981 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.368098 0.001800 NO RMS Displacement 0.135482 0.001200 NO Predicted change in Energy=-1.567524D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825580 -0.526831 -0.022621 2 1 0 -2.427874 -0.357336 -0.896327 3 1 0 -1.646094 -1.591394 0.060359 4 1 0 -2.357137 -0.141987 0.848465 5 6 0 1.858778 -0.182788 0.097630 6 1 0 2.173566 -0.303998 -0.937995 7 1 0 1.820378 0.897929 0.303357 8 1 0 2.637177 -0.527861 0.769656 9 6 0 -0.498500 0.193010 -0.089644 10 8 0 -0.160961 1.307723 -0.144874 11 8 0 0.604587 -0.854683 0.068528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074638 0.000000 3 H 1.082773 1.746233 0.000000 4 H 1.090618 1.759453 1.796517 0.000000 5 C 3.702339 4.403839 3.777524 4.282447 0.000000 6 H 4.108616 4.601937 4.152578 4.872879 1.089175 7 H 3.928004 4.589399 4.274600 4.339378 1.100794 8 H 4.532538 5.334728 4.469968 5.009818 1.084712 9 C 1.511225 2.162429 2.126869 2.108744 2.394380 10 O 2.480220 2.911357 3.263836 2.812751 2.521859 11 O 2.453875 3.220888 2.368200 3.144526 1.423125 6 7 8 9 10 6 H 0.000000 7 H 1.763611 0.000000 8 H 1.783570 1.708061 0.000000 9 C 2.847219 2.455312 3.330244 0.000000 10 O 2.945624 2.072329 3.469195 1.166005 0.000000 11 O 1.943718 2.145913 2.174814 1.529536 2.303824 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 -1.855302 -0.466453 0.022077 2 1 0 -2.488128 -0.215651 -0.809475 3 1 0 -1.688015 -1.536109 0.006332 4 1 0 -2.347551 -0.152366 0.943211 5 6 0 1.835502 -0.174449 0.026187 6 1 0 2.108633 -0.209334 -1.027609 7 1 0 1.820472 0.884855 0.325179 8 1 0 2.634051 -0.584701 0.634967 9 6 0 -0.521602 0.241904 -0.035187 10 8 0 -0.170515 1.353461 -0.007878 11 8 0 0.571634 -0.827550 -0.011005 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9975813 4.0932583 3.0138492 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 179.5920460939 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= 3.16D-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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999710 0.005255 -0.005081 0.022938 Ang= 2.76 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) = -268.343917123 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0022 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 0.013031050 0.007386406 0.003500914 2 1 -0.004847602 0.006039266 -0.008369226 3 1 0.000189547 -0.000390738 0.003695163 4 1 -0.002362085 -0.002815984 -0.000237819 5 6 0.036826830 0.016853824 -0.025889676 6 1 0.017985940 0.006062435 0.000847420 7 1 -0.009594606 -0.008200873 -0.002630210 8 1 -0.009436839 -0.019777325 0.004962266 9 6 0.006956826 -0.118404824 0.015552694 10 8 -0.003129836 0.089794560 -0.009712251 11 8 -0.045619223 0.023453254 0.018280724 ------------------------------------------------------------------- Cartesian Forces: Max 0.118404824 RMS 0.029735771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085398491 RMS 0.022217524 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 9 ITU= 0 1 1 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 -0.97082. Iteration 1 RMS(Cart)= 0.13337413 RMS(Int)= 0.02251199 Iteration 2 RMS(Cart)= 0.03506111 RMS(Int)= 0.00037297 Iteration 3 RMS(Cart)= 0.00044323 RMS(Int)= 0.00011646 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00011646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03077 0.01047 0.02888 0.00000 0.02888 2.05965 R2 2.04614 0.00070 0.00583 0.00000 0.00583 2.05198 R3 2.06097 -0.00003 -0.00102 0.00000 -0.00102 2.05995 R4 2.85580 -0.01021 -0.02045 0.00000 -0.02045 2.83536 R5 2.05824 0.00372 -0.00390 0.00000 -0.00390 2.05435 R6 2.08020 -0.00821 -0.02668 0.00000 -0.02668 2.05352 R7 2.04981 0.00259 0.00123 0.00000 0.00123 2.05103 R8 2.68932 0.02868 0.09199 0.00000 0.09199 2.78131 R9 2.20343 0.08540 0.12749 0.00000 0.12749 2.33092 R10 2.89040 -0.02015 -0.28775 0.00000 -0.28775 2.60265 A1 1.88629 0.00376 0.02833 0.00000 0.02831 1.91460 A2 1.89711 -0.00111 -0.02253 0.00000 -0.02254 1.87457 A3 1.96166 -0.00518 -0.05329 0.00000 -0.05330 1.90835 A4 1.94606 -0.00326 -0.03566 0.00000 -0.03564 1.91042 A5 1.90303 0.00038 0.04197 0.00000 0.04198 1.94500 A6 1.87061 0.00519 0.03892 0.00000 0.03893 1.90954 A7 1.87239 -0.00205 0.05327 0.00000 0.05324 1.92563 A8 1.92440 -0.00446 0.00560 0.00000 0.00553 1.92993 A9 1.75455 0.03402 0.12545 0.00000 0.12541 1.87996 A10 1.79422 0.01786 0.15343 0.00000 0.15376 1.94798 A11 2.02261 -0.00904 -0.10379 0.00000 -0.10364 1.91896 A12 2.08851 -0.03486 -0.22961 0.00000 -0.22947 1.85904 A13 2.36269 -0.02739 -0.17679 0.00000 -0.17675 2.18594 A14 1.87806 -0.00886 0.07006 0.00000 0.07010 1.94816 A15 2.03865 0.03643 0.11040 0.00000 0.11044 2.14908 A16 1.89052 0.06484 0.17078 0.00000 0.17078 2.06129 D1 1.09382 -0.00345 -0.07891 0.00000 -0.07899 1.01483 D2 -2.14825 0.00144 0.02404 0.00000 0.02411 -2.12414 D3 -3.09823 -0.00177 -0.05051 0.00000 -0.05057 3.13438 D4 -0.05712 0.00312 0.05244 0.00000 0.05253 -0.00459 D5 -0.98937 -0.00241 -0.04424 0.00000 -0.04433 -1.03370 D6 2.05175 0.00248 0.05871 0.00000 0.05877 2.11051 D7 -1.70935 -0.00464 -0.10040 0.00000 -0.10036 -1.80972 D8 0.30153 0.01022 -0.01259 0.00000 -0.01229 0.28923 D9 2.46648 -0.00590 -0.06360 0.00000 -0.06394 2.40255 D10 -3.07450 -0.00135 -0.06333 0.00000 -0.06311 -3.13761 D11 -0.01194 -0.00117 0.01870 0.00000 0.01848 0.00654 Item Value Threshold Converged? Maximum Force 0.085398 0.000450 NO RMS Force 0.022218 0.000300 NO Maximum Displacement 0.356744 0.001800 NO RMS Displacement 0.131566 0.001200 NO Predicted change in Energy=-7.218731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805235 -0.552310 0.006002 2 1 0 -2.366394 -0.334060 -0.902512 3 1 0 -1.667408 -1.625077 0.102256 4 1 0 -2.391955 -0.184578 0.847909 5 6 0 1.932502 -0.147987 0.038725 6 1 0 2.351248 -0.337397 -0.946461 7 1 0 1.899162 0.920147 0.235807 8 1 0 2.495328 -0.677701 0.800722 9 6 0 -0.489729 0.167953 -0.037389 10 8 0 -0.349742 1.388297 -0.149699 11 8 0 0.570563 -0.705503 0.061176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089922 0.000000 3 H 1.085860 1.779007 0.000000 4 H 1.090081 1.756979 1.776515 0.000000 5 C 3.759685 4.404663 3.891681 4.399665 0.000000 6 H 4.269628 4.717847 4.348278 5.073568 1.087113 7 H 3.992930 4.589528 4.383654 4.473116 1.086676 8 H 4.375173 5.162890 4.325939 4.912324 1.085361 9 C 1.500406 2.126576 2.149741 2.127556 2.443935 10 O 2.430773 2.756833 3.298508 2.764018 2.757592 11 O 2.381371 3.113259 2.419880 3.109152 1.471803 6 7 8 9 10 6 H 0.000000 7 H 1.784253 0.000000 8 H 1.785837 1.796569 0.000000 9 C 3.025383 2.519371 3.213740 0.000000 10 O 3.302756 2.329237 3.642261 1.233471 0.000000 11 O 2.078863 2.106752 2.062140 1.377265 2.296830 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 -1.800542 -0.561423 0.000051 2 1 0 -2.379155 -0.262005 -0.873726 3 1 0 -1.657439 -1.637788 -0.007000 4 1 0 -2.372760 -0.276941 0.883178 5 6 0 1.935814 -0.143258 0.002628 6 1 0 2.336847 -0.237645 -1.003394 7 1 0 1.902631 0.901595 0.299351 8 1 0 2.514399 -0.739066 0.701384 9 6 0 -0.488434 0.166307 0.000373 10 8 0 -0.354553 1.392490 0.000207 11 8 0 0.576360 -0.707229 -0.002470 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9873138 3.9786229 2.9500376 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 178.7159734359 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= 3.59D-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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 -0.000159 0.000740 Ang= 0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 -0.005123 0.004922 -0.022196 Ang= -2.67 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) = -268.373358709 A.U. after 10 cycles NFock= 10 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 0.000686995 -0.000764429 0.000365158 2 1 -0.000140653 0.000112599 -0.000112600 3 1 0.000236505 0.000357041 -0.000231595 4 1 -0.000117041 0.000379831 0.000039074 5 6 -0.000730486 0.000080260 -0.001145034 6 1 0.001090727 0.000287740 -0.000016588 7 1 0.000158172 -0.000155014 0.000197352 8 1 -0.000463767 -0.000170711 -0.000218990 9 6 -0.000865548 0.001712843 -0.000866969 10 8 -0.000351283 -0.000829870 0.000327675 11 8 0.000496379 -0.001010290 0.001662517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001712843 RMS 0.000663338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001822957 RMS 0.000508266 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 9 11 ITU= 0 0 1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.07904 0.00005 0.00089 0.00793 0.02787 Eigenvalues --- 0.07159 0.07406 0.10442 0.11248 0.13323 Eigenvalues --- 0.15829 0.16006 0.16025 0.18261 0.21342 Eigenvalues --- 0.24065 0.25230 0.32235 0.33920 0.34592 Eigenvalues --- 0.34856 0.35131 0.35237 0.35425 0.36691 Eigenvalues --- 0.38784 0.83649 RFO step: Lambda=-7.90398974D-02 EMin=-7.90398927D-02 I= 1 Eig= -7.90D-02 Dot1= 1.04D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.04D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 9.53D-05. Quartic linear search produced a step of -0.02633. Iteration 1 RMS(Cart)= 0.22467801 RMS(Int)= 0.02688084 Iteration 2 RMS(Cart)= 0.06393275 RMS(Int)= 0.00423237 Iteration 3 RMS(Cart)= 0.00201705 RMS(Int)= 0.00394545 Iteration 4 RMS(Cart)= 0.00001213 RMS(Int)= 0.00394544 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00394544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05965 0.00019 0.00002 0.01087 0.01089 2.07055 R2 2.05198 -0.00035 0.00000 -0.01310 -0.01309 2.03888 R3 2.05995 0.00022 0.00000 -0.01007 -0.01007 2.04989 R4 2.83536 -0.00063 -0.00002 0.08782 0.08780 2.92316 R5 2.05435 0.00038 0.00000 0.02087 0.02087 2.07521 R6 2.05352 -0.00012 -0.00002 0.06301 0.06299 2.11651 R7 2.05103 -0.00031 0.00000 -0.03493 -0.03493 2.01611 R8 2.78131 0.00008 0.00007 -0.10351 -0.10344 2.67787 R9 2.33092 -0.00089 0.00010 0.00583 0.00593 2.33686 R10 2.60265 0.00108 -0.00023 -0.09056 -0.09079 2.51187 A1 1.91460 0.00011 0.00002 -0.02546 -0.02730 1.88730 A2 1.87457 -0.00006 -0.00002 -0.06233 -0.06491 1.80966 A3 1.90835 0.00003 -0.00004 -0.00254 -0.00472 1.90364 A4 1.91042 0.00039 -0.00003 0.03644 0.03667 1.94709 A5 1.94500 -0.00031 0.00003 0.11566 0.11478 2.05978 A6 1.90954 -0.00016 0.00003 -0.06863 -0.06951 1.84003 A7 1.92563 -0.00030 0.00004 0.10660 0.10234 2.02797 A8 1.92993 -0.00042 0.00001 0.02837 0.02384 1.95377 A9 1.87996 0.00182 0.00010 0.06479 0.06179 1.94175 A10 1.94798 -0.00007 0.00011 0.10307 0.08951 2.03749 A11 1.91896 0.00011 -0.00009 -0.06042 -0.06533 1.85364 A12 1.85904 -0.00109 -0.00019 -0.25676 -0.26321 1.59583 A13 2.18594 0.00009 -0.00014 0.08668 0.08505 2.27099 A14 1.94816 -0.00075 0.00005 0.10926 0.10822 2.05637 A15 2.14908 0.00066 0.00009 -0.19572 -0.19655 1.95253 A16 2.06129 0.00028 0.00014 -0.26264 -0.26251 1.79879 D1 1.01483 0.00006 -0.00006 -0.01294 -0.01096 1.00387 D2 -2.12414 -0.00011 0.00002 -0.10754 -0.10866 -2.23280 D3 3.13438 0.00001 -0.00004 0.02870 0.03103 -3.11777 D4 -0.00459 -0.00016 0.00004 -0.06589 -0.06667 -0.07126 D5 -1.03370 0.00019 -0.00003 0.10343 0.10377 -0.92993 D6 2.11051 0.00003 0.00004 0.00884 0.00607 2.11659 D7 -1.80972 -0.00017 -0.00008 -0.13433 -0.13367 -1.94339 D8 0.28923 0.00064 -0.00002 -0.00093 -0.01046 0.27878 D9 2.40255 -0.00004 -0.00004 -0.06562 -0.05689 2.34565 D10 -3.13761 -0.00005 -0.00006 -0.06707 -0.07303 3.07255 D11 0.00654 -0.00021 0.00002 -0.15981 -0.15389 -0.14736 Item Value Threshold Converged? Maximum Force 0.001823 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.804006 0.001800 NO RMS Displacement 0.269786 0.001200 NO Predicted change in Energy=-1.396421D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.762874 -0.579906 0.005469 2 1 0 -2.299308 -0.210482 -0.875607 3 1 0 -1.886135 -1.650886 0.049078 4 1 0 -2.260372 -0.087334 0.834056 5 6 0 1.827242 -0.051526 -0.021294 6 1 0 2.358695 -0.270251 -0.957063 7 1 0 1.473700 1.002870 0.111646 8 1 0 2.296122 -0.510291 0.820082 9 6 0 -0.323269 -0.014019 -0.005239 10 8 0 0.072291 1.157398 -0.028053 11 8 0 0.682249 -0.873787 0.123458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095687 0.000000 3 H 1.078931 1.760829 0.000000 4 H 1.084753 1.714534 1.789117 0.000000 5 C 3.628889 4.217052 4.043769 4.176302 0.000000 6 H 4.243782 4.659098 4.575702 4.957554 1.098156 7 H 3.604423 4.084419 4.281918 3.956477 1.120007 8 H 4.140518 4.907466 4.403030 4.576104 1.066877 9 C 1.546870 2.168148 2.263809 2.112382 2.150898 10 O 2.527287 2.865994 3.424593 2.780990 2.131055 11 O 2.465545 3.213687 2.684401 3.127695 1.417066 6 7 8 9 10 6 H 0.000000 7 H 1.883134 0.000000 8 H 1.794374 1.862234 0.000000 9 C 2.857368 2.068048 2.790815 0.000000 10 O 2.851120 1.416807 2.906191 1.236611 0.000000 11 O 2.083807 2.036756 1.794993 1.329222 2.126198 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 -1.910621 -0.285204 -0.026274 2 1 0 -2.402904 0.192164 -0.880855 3 1 0 -2.152040 -1.336630 -0.043970 4 1 0 -2.350164 0.210306 0.832772 5 6 0 1.715960 -0.157376 -0.046400 6 1 0 2.219634 -0.378707 -0.996805 7 1 0 1.481722 0.920151 0.149775 8 1 0 2.131176 -0.713577 0.763825 9 6 0 -0.417082 0.117276 -0.013808 10 8 0 0.106110 1.236952 0.028645 11 8 0 0.486769 -0.854686 0.058123 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4446514 4.3491891 3.2824596 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 186.2281436458 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= 3.02D-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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997618 0.003757 0.001918 0.068852 Ang= 7.91 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) = -268.288048077 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0006 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 0.014624942 0.031429720 -0.006509623 2 1 0.004813039 -0.000840964 -0.000917977 3 1 0.010341616 -0.004053670 0.003220044 4 1 -0.003522614 -0.003038370 0.006423814 5 6 0.097687209 -0.024118305 0.019221890 6 1 -0.005573574 0.001300629 0.004739251 7 1 0.051874678 -0.026637122 -0.001059207 8 1 0.040406515 0.010799677 0.008508623 9 6 -0.046969230 -0.006303457 0.008240498 10 8 -0.127036219 0.057314975 -0.014547210 11 8 -0.036646364 -0.035853112 -0.027320104 ------------------------------------------------------------------- Cartesian Forces: Max 0.127036219 RMS 0.035912928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.413717300 RMS 0.089262451 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 1 2 3 4 5 6 7 8 10 9 12 11 ITU= 0 0 0 1 1 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 -0.99991. Iteration 1 RMS(Cart)= 0.22869793 RMS(Int)= 0.02801878 Iteration 2 RMS(Cart)= 0.05194979 RMS(Int)= 0.00119893 Iteration 3 RMS(Cart)= 0.00235376 RMS(Int)= 0.00000114 Iteration 4 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000033 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07055 -0.00190 -0.01089 0.00000 -0.01089 2.05965 R2 2.03888 0.00297 0.01309 0.00000 0.01309 2.05198 R3 2.04989 0.00514 0.01007 0.00000 0.01007 2.05995 R4 2.92316 -0.03302 -0.08780 0.00000 -0.08780 2.83536 R5 2.07521 -0.00699 -0.02087 0.00000 -0.02087 2.05435 R6 2.11651 -0.04158 -0.06298 0.00000 -0.06298 2.05352 R7 2.01611 0.01982 0.03493 0.00000 0.03493 2.05103 R8 2.67787 0.12335 0.10343 0.00000 0.10343 2.78130 R9 2.33686 0.01393 -0.00593 0.00000 -0.00593 2.33092 R10 2.51187 0.16036 0.09078 0.00000 0.09078 2.60265 A1 1.88730 0.00784 0.02729 0.00000 0.02729 1.91460 A2 1.80966 0.00365 0.06490 0.00000 0.06490 1.87456 A3 1.90364 -0.00144 0.00472 0.00000 0.00472 1.90835 A4 1.94709 0.00082 -0.03666 0.00000 -0.03666 1.91042 A5 2.05978 -0.01711 -0.11477 0.00000 -0.11477 1.94501 A6 1.84003 0.00856 0.06950 0.00000 0.06950 1.90953 A7 2.02797 -0.02325 -0.10233 0.00000 -0.10233 1.92564 A8 1.95377 -0.02433 -0.02384 0.00000 -0.02384 1.92993 A9 1.94175 -0.02051 -0.06178 0.00000 -0.06178 1.87997 A10 2.03749 -0.02835 -0.08950 0.00000 -0.08950 1.94799 A11 1.85364 0.06605 0.06532 0.00000 0.06532 1.91896 A12 1.59583 0.05675 0.26318 0.00000 0.26319 1.85902 A13 2.27099 -0.11170 -0.08504 0.00000 -0.08504 2.18595 A14 2.05637 -0.10178 -0.10821 0.00000 -0.10821 1.94817 A15 1.95253 0.21324 0.19654 0.00000 0.19654 2.14907 A16 1.79879 0.41372 0.26249 0.00000 0.26249 2.06127 D1 1.00387 0.00003 0.01096 0.00000 0.01096 1.01483 D2 -2.23280 0.00764 0.10866 0.00000 0.10866 -2.12415 D3 -3.11777 -0.00370 -0.03103 0.00000 -0.03103 3.13439 D4 -0.07126 0.00392 0.06667 0.00000 0.06667 -0.00459 D5 -0.92993 -0.00758 -0.10377 0.00000 -0.10377 -1.03369 D6 2.11659 0.00003 -0.00607 0.00000 -0.00607 2.11052 D7 -1.94339 0.00717 0.13366 0.00000 0.13366 -1.80973 D8 0.27878 0.01123 0.01046 0.00000 0.01046 0.28923 D9 2.34565 0.01304 0.05689 0.00000 0.05689 2.40254 D10 3.07255 0.00532 0.07302 0.00000 0.07302 -3.13762 D11 -0.14736 -0.00252 0.15388 0.00000 0.15388 0.00652 Item Value Threshold Converged? Maximum Force 0.413717 0.000450 NO RMS Force 0.089262 0.000300 NO Maximum Displacement 0.803716 0.001800 NO RMS Displacement 0.269771 0.001200 NO Predicted change in Energy=-3.345440D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805263 -0.552166 0.005011 2 1 0 -2.365573 -0.335544 -0.904417 3 1 0 -1.667634 -1.624766 0.103377 4 1 0 -2.392714 -0.182813 0.845697 5 6 0 1.932467 -0.148069 0.040392 6 1 0 2.352106 -0.339346 -0.944054 7 1 0 1.899008 0.920435 0.235456 8 1 0 2.494546 -0.676404 0.803894 9 6 0 -0.489647 0.167897 -0.038513 10 8 0 -0.349435 1.388018 -0.152953 11 8 0 0.570478 -0.705458 0.062643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089922 0.000000 3 H 1.085859 1.779006 0.000000 4 H 1.090080 1.756975 1.776516 0.000000 5 C 3.759677 4.404652 3.891700 4.399650 0.000000 6 H 4.269629 4.717847 4.348302 5.073562 1.087114 7 H 3.992903 4.589493 4.383655 4.473079 1.086678 8 H 4.375157 5.162874 4.325951 4.912300 1.085359 9 C 1.500410 2.126579 2.149751 2.127555 2.443911 10 O 2.430782 2.756842 3.298519 2.764020 2.757539 11 O 2.381379 3.113268 2.419904 3.109155 1.471799 6 7 8 9 10 6 H 0.000000 7 H 1.784261 0.000000 8 H 1.785838 1.796575 0.000000 9 C 3.025370 2.519334 3.213705 0.000000 10 O 3.302719 2.329161 3.642200 1.233471 0.000000 11 O 2.078864 2.106747 2.062118 1.377261 2.296816 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 -1.800556 -0.561397 0.000049 2 1 0 -2.379164 -0.261963 -0.873725 3 1 0 -1.657489 -1.637767 -0.007002 4 1 0 -2.372764 -0.276894 0.883175 5 6 0 1.935796 -0.143264 0.002625 6 1 0 2.336839 -0.237665 -1.003393 7 1 0 1.902599 0.901594 0.299340 8 1 0 2.514366 -0.739070 0.701394 9 6 0 -0.488428 0.166304 0.000371 10 8 0 -0.354509 1.392483 0.000208 11 8 0 0.576351 -0.707244 -0.002466 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9873897 3.9786570 2.9500629 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 178.7164390904 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= 3.59D-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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000007 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997618 -0.003756 -0.001918 -0.068845 Ang= -7.91 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) = -268.373358707 A.U. after 8 cycles NFock= 8 Conv=0.19D-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 0.000687625 -0.000760843 0.000366385 2 1 -0.000140109 0.000112376 -0.000112964 3 1 0.000237771 0.000356480 -0.000231740 4 1 -0.000117251 0.000379564 0.000038774 5 6 -0.000726819 0.000077486 -0.001143945 6 1 0.001090336 0.000288209 -0.000015608 7 1 0.000159248 -0.000157027 0.000197154 8 1 -0.000460786 -0.000170205 -0.000218840 9 6 -0.000866578 0.001710699 -0.000870440 10 8 -0.000355768 -0.000827941 0.000328187 11 8 0.000492330 -0.001008800 0.001663036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001710699 RMS 0.000662898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001821965 RMS 0.000508780 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 9 12 11 ITU= 0 0 0 0 1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00071 0.00006 0.00782 0.01669 0.05728 Eigenvalues --- 0.07353 0.09362 0.10716 0.12644 0.15103 Eigenvalues --- 0.15966 0.16018 0.16339 0.20390 0.23625 Eigenvalues --- 0.26760 0.30460 0.32188 0.34713 0.34824 Eigenvalues --- 0.35041 0.35268 0.35488 0.36667 0.44800 Eigenvalues --- 0.85973 1.33282 RFO step: Lambda=-9.28964911D-04 EMin=-7.06979333D-04 Quartic linear search produced a step of -0.96159. Iteration 1 RMS(Cart)= 0.12556626 RMS(Int)= 0.12219781 Iteration 2 RMS(Cart)= 0.10379313 RMS(Int)= 0.05887290 Iteration 3 RMS(Cart)= 0.09232096 RMS(Int)= 0.01035591 Iteration 4 RMS(Cart)= 0.00633943 RMS(Int)= 0.00863652 Iteration 5 RMS(Cart)= 0.00004611 RMS(Int)= 0.00863647 Iteration 6 RMS(Cart)= 0.00000034 RMS(Int)= 0.00863647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05965 0.00019 0.00000 0.01151 0.01150 2.07116 R2 2.05198 -0.00035 0.00000 -0.03045 -0.03045 2.02153 R3 2.05995 0.00022 0.00000 0.00546 0.00546 2.06541 R4 2.83536 -0.00063 -0.00001 -0.00279 -0.00279 2.83257 R5 2.05435 0.00038 0.00000 0.02465 0.02465 2.07899 R6 2.05352 -0.00013 -0.00001 0.01501 0.01500 2.06853 R7 2.05103 -0.00031 0.00000 -0.02693 -0.02692 2.02411 R8 2.78130 0.00008 0.00001 -0.03660 -0.03659 2.74471 R9 2.33092 -0.00089 0.00000 -0.05199 -0.05199 2.27894 R10 2.60265 0.00109 0.00001 0.07909 0.07909 2.68174 A1 1.91460 0.00011 0.00000 -0.01551 -0.01595 1.89865 A2 1.87456 -0.00006 0.00001 -0.07204 -0.07268 1.80188 A3 1.90835 0.00003 0.00000 0.04162 0.04113 1.94949 A4 1.91042 0.00039 0.00000 0.12474 0.12545 2.03587 A5 1.94501 -0.00031 -0.00001 0.01003 0.01013 1.95515 A6 1.90953 -0.00016 0.00001 -0.09227 -0.09216 1.81738 A7 1.92564 -0.00030 -0.00001 0.03328 0.02638 1.95202 A8 1.92993 -0.00042 0.00000 -0.06624 -0.06351 1.86643 A9 1.87997 0.00182 -0.00001 0.15445 0.15110 2.03107 A10 1.94799 -0.00007 -0.00001 -0.02171 -0.02357 1.92442 A11 1.91896 0.00011 0.00000 0.01826 0.01306 1.93202 A12 1.85902 -0.00109 0.00002 -0.11570 -0.11507 1.74394 A13 2.18595 0.00009 -0.00001 0.04128 0.01183 2.19778 A14 1.94817 -0.00075 -0.00001 -0.03515 -0.06300 1.88517 A15 2.14907 0.00067 0.00002 -0.00716 -0.03532 2.11375 A16 2.06127 0.00029 0.00002 -0.03684 -0.03682 2.02445 D1 1.01483 0.00006 0.00000 -0.28066 -0.27930 0.73554 D2 -2.12415 -0.00011 0.00001 0.15517 0.15404 -1.97011 D3 3.13439 0.00001 0.00000 -0.26552 -0.26381 2.87057 D4 -0.00459 -0.00016 0.00001 0.17030 0.16952 0.16493 D5 -1.03369 0.00019 -0.00001 -0.16444 -0.16377 -1.19746 D6 2.11052 0.00003 0.00000 0.27138 0.26956 2.38008 D7 -1.80973 -0.00017 0.00001 0.53057 0.52345 -1.28628 D8 0.28923 0.00064 0.00000 0.67523 0.67843 0.96766 D9 2.40254 -0.00004 0.00001 0.58968 0.59361 2.99615 D10 -3.13762 -0.00005 0.00001 -0.42185 -0.41352 2.73205 D11 0.00652 -0.00021 0.00001 0.00310 -0.00522 0.00131 Item Value Threshold Converged? Maximum Force 0.001822 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.686292 0.001800 NO RMS Displacement 0.288660 0.001200 NO Predicted change in Energy=-8.826265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.768587 -0.580770 0.016369 2 1 0 -2.172403 -0.545035 -1.001911 3 1 0 -1.600317 -1.602594 0.284546 4 1 0 -2.515118 -0.037112 0.600928 5 6 0 1.877049 -0.127037 0.026261 6 1 0 2.104559 -0.078702 -1.049028 7 1 0 2.076574 0.825162 0.527952 8 1 0 2.491250 -0.900509 0.440724 9 6 0 -0.526078 0.247081 0.149144 10 8 0 -0.351795 1.342509 -0.324149 11 8 0 0.563205 -0.631209 0.385698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096010 0.000000 3 H 1.069746 1.760876 0.000000 4 H 1.092969 1.715964 1.840568 0.000000 5 C 3.673776 4.198800 3.786298 4.430514 0.000000 6 H 4.048259 4.302568 4.222175 4.905659 1.100156 7 H 4.125969 4.719293 4.412796 4.672523 1.094617 8 H 4.292845 4.894610 4.154302 5.082798 1.071112 9 C 1.498931 2.159343 2.143273 2.059406 2.435176 10 O 2.412934 2.708652 3.256216 2.727468 2.692601 11 O 2.361398 3.068621 2.373741 3.142507 1.452436 6 7 8 9 10 6 H 0.000000 7 H 1.817861 0.000000 8 H 1.744780 1.776937 0.000000 9 C 2.908952 2.692855 3.241334 0.000000 10 O 2.928987 2.625015 3.701225 1.205961 0.000000 11 O 2.177033 2.105122 1.947538 1.419116 2.288377 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 -1.760966 -0.578166 -0.098368 2 1 0 -2.201117 -0.299308 -1.062601 3 1 0 -1.589277 -1.634016 -0.090547 4 1 0 -2.482577 -0.193495 0.626812 5 6 0 1.885314 -0.129763 -0.112729 6 1 0 2.074079 0.176864 -1.152292 7 1 0 2.108591 0.674083 0.595907 8 1 0 2.509422 -0.978548 0.080492 9 6 0 -0.509497 0.196858 0.184396 10 8 0 -0.345837 1.374541 -0.017153 11 8 0 0.582309 -0.709435 0.162458 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8394283 4.0897047 3.0393715 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 179.6393987149 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= 4.19D-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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 -0.018423 -0.001452 -0.000143 Ang= -2.12 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 -0.018423 -0.001452 -0.000150 Ang= -2.12 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) = -268.355887620 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0025 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 -0.016006627 0.026268536 0.010968113 2 1 0.010053325 0.002336491 -0.000437460 3 1 -0.002812620 -0.006424442 0.009720522 4 1 -0.007434615 -0.013527560 0.005334411 5 6 0.014925412 -0.000534981 0.010527707 6 1 -0.013383345 0.003776757 0.004426764 7 1 -0.000172934 -0.002344376 -0.006156103 8 1 0.013612750 -0.003239589 0.004563523 9 6 0.017984458 -0.061177955 -0.043000582 10 8 0.000978956 0.041097165 0.005235774 11 8 -0.017744761 0.013769954 -0.001182668 ------------------------------------------------------------------- Cartesian Forces: Max 0.061177955 RMS 0.017862306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035415940 RMS 0.011441527 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 1 2 3 4 5 6 7 8 10 9 12 14 11 DE= 1.75D-02 DEPred=-8.83D-04 R=-1.98D+01 Trust test=-1.98D+01 RLast= 1.28D+00 DXMaxT set to 3.09D-01 ITU= -1 0 0 0 0 1 1 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 -0.97411. Iteration 1 RMS(Cart)= 0.14319760 RMS(Int)= 0.11783672 Iteration 2 RMS(Cart)= 0.09224598 RMS(Int)= 0.05415142 Iteration 3 RMS(Cart)= 0.08699345 RMS(Int)= 0.00476274 Iteration 4 RMS(Cart)= 0.00502758 RMS(Int)= 0.00021529 Iteration 5 RMS(Cart)= 0.00001663 RMS(Int)= 0.00021497 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07116 -0.00323 -0.01121 0.00000 -0.01121 2.05995 R2 2.02153 0.00813 0.02966 0.00000 0.02966 2.05119 R3 2.06541 0.00120 -0.00532 0.00000 -0.00532 2.06009 R4 2.83257 0.00639 0.00271 0.00000 0.00271 2.83528 R5 2.07899 -0.00692 -0.02401 0.00000 -0.02401 2.05498 R6 2.06853 -0.00489 -0.01462 0.00000 -0.01462 2.05391 R7 2.02411 0.01191 0.02623 0.00000 0.02623 2.05034 R8 2.74471 0.00944 0.03565 0.00000 0.03565 2.78036 R9 2.27894 0.03542 0.05064 0.00000 0.05064 2.32958 R10 2.68174 -0.00717 -0.07704 0.00000 -0.07704 2.60470 A1 1.89865 0.00509 0.01554 0.00000 0.01555 1.91420 A2 1.80188 0.00246 0.07081 0.00000 0.07082 1.87270 A3 1.94949 -0.01494 -0.04007 0.00000 -0.04006 1.90943 A4 2.03587 -0.01410 -0.12221 0.00000 -0.12222 1.91365 A5 1.95515 0.00012 -0.00988 0.00000 -0.00988 1.94526 A6 1.81738 0.02064 0.08978 0.00000 0.08977 1.90715 A7 1.95202 -0.00188 -0.02570 0.00000 -0.02553 1.92649 A8 1.86643 0.00521 0.06186 0.00000 0.06180 1.92823 A9 2.03107 -0.01979 -0.14720 0.00000 -0.14713 1.88394 A10 1.92442 -0.00211 0.02296 0.00000 0.02301 1.94743 A11 1.93202 0.00310 -0.01272 0.00000 -0.01261 1.91941 A12 1.74394 0.01826 0.11212 0.00000 0.11212 1.85606 A13 2.19778 0.00201 -0.01153 0.00000 -0.01081 2.18697 A14 1.88517 0.01198 0.06136 0.00000 0.06208 1.94725 A15 2.11375 -0.00427 0.03442 0.00000 0.03514 2.14889 A16 2.02445 0.00482 0.03589 0.00000 0.03589 2.06034 D1 0.73554 0.01576 0.27207 0.00000 0.27211 1.00764 D2 -1.97011 -0.00659 -0.15004 0.00000 -0.15008 -2.12019 D3 2.87057 0.01156 0.25698 0.00000 0.25701 3.12758 D4 0.16493 -0.01080 -0.16513 0.00000 -0.16518 -0.00025 D5 -1.19746 0.00845 0.15952 0.00000 0.15958 -1.03788 D6 2.38008 -0.01391 -0.26258 0.00000 -0.26261 2.11747 D7 -1.28628 0.00970 -0.50989 0.00000 -0.50970 -1.79597 D8 0.96766 -0.00768 -0.66086 0.00000 -0.66095 0.30670 D9 2.99615 0.00037 -0.57824 0.00000 -0.57834 2.41782 D10 2.73205 0.01682 0.40282 0.00000 0.40268 3.13473 D11 0.00131 -0.00585 0.00509 0.00000 0.00523 0.00654 Item Value Threshold Converged? Maximum Force 0.035416 0.000450 NO RMS Force 0.011442 0.000300 NO Maximum Displacement 0.664202 0.001800 NO RMS Displacement 0.281596 0.001200 NO Predicted change in Energy=-3.650528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804975 -0.553236 0.006468 2 1 0 -2.362563 -0.339583 -0.905519 3 1 0 -1.666569 -1.625060 0.107573 4 1 0 -2.395998 -0.179525 0.842812 5 6 0 1.931918 -0.147402 0.038023 6 1 0 2.345930 -0.330556 -0.950713 7 1 0 1.900917 0.919388 0.243711 8 1 0 2.499065 -0.682904 0.792205 9 6 0 -0.490254 0.168631 -0.032486 10 8 0 -0.349939 1.387192 -0.155426 11 8 0 0.570809 -0.705161 0.069887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090080 0.000000 3 H 1.085442 1.778544 0.000000 4 H 1.090155 1.755961 1.778262 0.000000 5 C 3.758999 4.401110 3.890684 4.402224 0.000000 6 H 4.265653 4.708718 4.346936 5.072023 1.087451 7 H 3.994815 4.591623 4.384029 4.475489 1.086881 8 H 4.377094 5.160965 4.325376 4.921137 1.084992 9 C 1.500367 2.127442 2.149572 2.125846 2.443719 10 O 2.430761 2.755911 3.297931 2.763591 2.756678 11 O 2.381481 3.112834 2.419399 3.110570 1.471302 6 7 8 9 10 6 H 0.000000 7 H 1.785230 0.000000 8 H 1.784758 1.796097 0.000000 9 C 3.022625 2.521432 3.215781 0.000000 10 O 3.294063 2.333346 3.646933 1.232759 0.000000 11 O 2.081588 2.106790 2.059225 1.378349 2.297060 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 -1.800330 -0.561752 -0.002550 2 1 0 -2.375669 -0.262475 -0.878730 3 1 0 -1.656821 -1.637643 -0.009600 4 1 0 -2.376583 -0.274644 0.877188 5 6 0 1.935258 -0.142884 -0.000446 6 1 0 2.331084 -0.226279 -1.009860 7 1 0 1.904940 0.898459 0.309387 8 1 0 2.518142 -0.746949 0.686982 9 6 0 -0.488751 0.166812 0.005162 10 8 0 -0.354443 1.392220 -0.000280 11 8 0 0.576674 -0.707661 0.001735 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9872566 3.9795366 2.9504538 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 178.7226049852 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= 3.60D-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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000531 -0.000034 -0.000013 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 0.017907 0.001438 0.000129 Ang= 2.06 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -268.373370630 A.U. after 9 cycles NFock= 9 Conv=0.95D-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 0.000483532 -0.000087733 0.000847959 2 1 0.000128479 0.000165078 -0.000153973 3 1 0.000196275 0.000170194 0.000017726 4 1 -0.000263555 -0.000002776 0.000113336 5 6 -0.000464463 0.000091881 -0.000705765 6 1 0.000688271 0.000388134 0.000001995 7 1 0.000191631 -0.000267124 0.000024736 8 1 -0.000173499 -0.000175427 -0.000032482 9 6 -0.000503499 0.000328360 -0.002453197 10 8 -0.000283758 -0.000024721 0.000797381 11 8 0.000000583 -0.000585866 0.001542285 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453197 RMS 0.000615795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001254868 RMS 0.000394571 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 9 13 11 15 ITU= 0 -1 0 0 0 0 1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00013 0.00789 0.01923 0.03558 0.05911 Eigenvalues --- 0.07428 0.09981 0.10851 0.14033 0.15920 Eigenvalues --- 0.15989 0.16077 0.18380 0.19188 0.24750 Eigenvalues --- 0.27798 0.31841 0.33250 0.34196 0.34671 Eigenvalues --- 0.35028 0.35108 0.35444 0.36058 0.42320 Eigenvalues --- 0.86923 1.52161 RFO step: Lambda=-3.43358579D-04 EMin= 1.34985340D-04 Quartic linear search produced a step of -0.02155. Iteration 1 RMS(Cart)= 0.08081113 RMS(Int)= 0.07521742 Iteration 2 RMS(Cart)= 0.09108025 RMS(Int)= 0.01902920 Iteration 3 RMS(Cart)= 0.03015682 RMS(Int)= 0.00058522 Iteration 4 RMS(Cart)= 0.00061260 RMS(Int)= 0.00014083 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00014083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05995 0.00010 -0.00001 0.00261 0.00260 2.06255 R2 2.05119 -0.00014 0.00002 -0.00229 -0.00227 2.04892 R3 2.06009 0.00023 0.00000 0.00034 0.00033 2.06043 R4 2.83528 -0.00058 0.00000 -0.00294 -0.00294 2.83234 R5 2.05498 0.00019 -0.00001 0.00481 0.00479 2.05978 R6 2.05391 -0.00027 -0.00001 -0.00039 -0.00040 2.05351 R7 2.05034 -0.00002 0.00002 -0.00538 -0.00537 2.04497 R8 2.78036 0.00025 0.00002 -0.00435 -0.00432 2.77603 R9 2.32958 -0.00014 0.00003 0.00077 0.00080 2.33038 R10 2.60470 0.00061 -0.00004 -0.01579 -0.01583 2.58887 A1 1.91420 0.00024 0.00001 -0.00071 -0.00071 1.91349 A2 1.87270 0.00003 0.00004 -0.01040 -0.01040 1.86230 A3 1.90943 -0.00036 -0.00002 -0.00006 -0.00010 1.90933 A4 1.91365 0.00003 -0.00007 0.01168 0.01161 1.92526 A5 1.94526 -0.00030 -0.00001 0.00569 0.00568 1.95094 A6 1.90715 0.00037 0.00005 -0.00685 -0.00682 1.90033 A7 1.92649 -0.00039 -0.00002 -0.01034 -0.01040 1.91608 A8 1.92823 -0.00025 0.00004 0.00219 0.00257 1.93080 A9 1.88394 0.00125 -0.00009 0.04326 0.04329 1.92722 A10 1.94743 -0.00008 0.00001 0.01916 0.01893 1.96636 A11 1.91941 0.00014 -0.00001 -0.00669 -0.00683 1.91259 A12 1.85606 -0.00063 0.00006 -0.04776 -0.04765 1.80842 A13 2.18697 0.00003 -0.00002 0.00179 0.00157 2.18854 A14 1.94725 -0.00062 0.00002 0.00549 0.00532 1.95257 A15 2.14889 0.00060 0.00000 -0.00684 -0.00702 2.14187 A16 2.06034 0.00037 0.00002 -0.02805 -0.02803 2.03231 D1 1.00764 0.00045 0.00015 0.00659 0.00678 1.01442 D2 -2.12019 -0.00029 -0.00008 -0.02851 -0.02860 -2.14880 D3 3.12758 0.00032 0.00015 0.00937 0.00954 3.13713 D4 -0.00025 -0.00042 -0.00009 -0.02572 -0.02584 -0.02609 D5 -1.03788 0.00041 0.00009 0.02311 0.02321 -1.01468 D6 2.11747 -0.00033 -0.00015 -0.01199 -0.01217 2.10529 D7 -1.79597 0.00005 -0.00030 0.45811 0.45747 -1.33850 D8 0.30670 0.00043 -0.00038 0.46808 0.46753 0.77424 D9 2.41782 0.00003 -0.00033 0.45872 0.45889 2.87671 D10 3.13473 0.00038 0.00023 -0.02090 -0.02074 3.11399 D11 0.00654 -0.00033 0.00000 -0.05517 -0.05510 -0.04856 Item Value Threshold Converged? Maximum Force 0.001255 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.559246 0.001800 NO RMS Displacement 0.197024 0.001200 NO Predicted change in Energy=-2.839486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.797514 -0.555243 0.015372 2 1 0 -2.334764 -0.460917 -0.930008 3 1 0 -1.681656 -1.603850 0.265532 4 1 0 -2.400849 -0.050486 0.770376 5 6 0 1.918698 -0.132750 0.070307 6 1 0 2.209675 -0.046692 -0.976592 7 1 0 1.939767 0.847110 0.539652 8 1 0 2.543320 -0.853516 0.581576 9 6 0 -0.474232 0.140245 -0.092578 10 8 0 -0.313760 1.331233 -0.369227 11 8 0 0.569657 -0.703350 0.182125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091457 0.000000 3 H 1.084241 1.778247 0.000000 4 H 1.090333 1.750465 1.784670 0.000000 5 C 3.740555 4.381811 3.894201 4.376683 0.000000 6 H 4.159349 4.563516 4.371507 4.930400 1.089987 7 H 4.026008 4.705577 4.381444 4.438453 1.086672 8 H 4.387755 5.121984 4.302709 5.012515 1.082151 9 C 1.498810 2.127032 2.151274 2.119651 2.413954 10 O 2.430687 2.758757 3.299814 2.750234 2.705607 11 O 2.377654 3.119499 2.426163 3.097769 1.469013 6 7 8 9 10 6 H 0.000000 7 H 1.780654 0.000000 8 H 1.786105 1.805039 0.000000 9 C 2.831923 2.593601 3.247717 0.000000 10 O 2.938587 2.477664 3.720223 1.233183 0.000000 11 O 2.112696 2.099751 2.019271 1.369970 2.285595 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 -1.805232 -0.537785 -0.007989 2 1 0 -2.378959 -0.220663 -0.880657 3 1 0 -1.691148 -1.615950 -0.019117 4 1 0 -2.372048 -0.226247 0.869786 5 6 0 1.914678 -0.145333 -0.009295 6 1 0 2.164284 0.186816 -1.016988 7 1 0 1.965554 0.694790 0.678063 8 1 0 2.551245 -0.967815 0.289634 9 6 0 -0.479662 0.161693 -0.002738 10 8 0 -0.317128 1.384093 0.004979 11 8 0 0.564924 -0.724391 0.019948 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0617475 4.0342924 2.9866600 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 179.3525316811 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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 -0.021766 -0.002837 0.005935 Ang= -2.61 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) = -268.373499996 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0028 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 -0.001558252 0.002088892 -0.001583327 2 1 0.000718604 -0.000329121 0.000136225 3 1 0.000171301 -0.000264082 0.000745592 4 1 -0.000245848 -0.001078895 0.000803248 5 6 0.000674838 -0.002040834 0.001373281 6 1 -0.001522094 0.000116859 0.000662298 7 1 0.002032862 -0.000355296 0.000331850 8 1 0.002993088 0.001416688 0.000788392 9 6 -0.004810776 0.001794718 0.001206931 10 8 -0.000165393 0.000425579 -0.001527241 11 8 0.001711669 -0.001774507 -0.002937249 ------------------------------------------------------------------- Cartesian Forces: Max 0.004810776 RMS 0.001583688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006155251 RMS 0.001880601 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.29D-04 DEPred=-2.84D-04 R= 4.56D-01 Trust test= 4.56D-01 RLast= 8.06D-01 DXMaxT set to 3.09D-01 ITU= 0 0 -1 0 0 0 0 1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00790 0.02107 0.03771 0.05956 Eigenvalues --- 0.07367 0.09965 0.10955 0.14051 0.15972 Eigenvalues --- 0.16032 0.16092 0.18375 0.19225 0.25022 Eigenvalues --- 0.28576 0.32216 0.33239 0.34198 0.34746 Eigenvalues --- 0.35032 0.35320 0.35452 0.36171 0.48679 Eigenvalues --- 0.87891 1.58855 RFO step: Lambda=-1.86750798D-04 EMin= 4.84929538D-04 Quartic linear search produced a step of -0.25742. Iteration 1 RMS(Cart)= 0.04041178 RMS(Int)= 0.00100480 Iteration 2 RMS(Cart)= 0.00103494 RMS(Int)= 0.00004170 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00004170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06255 -0.00050 -0.00067 0.00071 0.00004 2.06260 R2 2.04892 0.00045 0.00058 0.00064 0.00122 2.05014 R3 2.06043 0.00019 -0.00009 0.00086 0.00078 2.06121 R4 2.83234 0.00062 0.00076 -0.00151 -0.00075 2.83159 R5 2.05978 -0.00103 -0.00123 0.00003 -0.00120 2.05857 R6 2.05351 -0.00014 0.00010 -0.00151 -0.00140 2.05211 R7 2.04497 0.00116 0.00138 0.00016 0.00154 2.04651 R8 2.77603 0.00326 0.00111 0.00543 0.00654 2.78257 R9 2.33038 0.00073 -0.00021 0.00381 0.00360 2.33398 R10 2.58887 0.00616 0.00408 -0.00598 -0.00190 2.58697 A1 1.91349 0.00027 0.00018 0.00058 0.00076 1.91425 A2 1.86230 0.00042 0.00268 0.00103 0.00370 1.86600 A3 1.90933 -0.00033 0.00003 -0.00094 -0.00091 1.90841 A4 1.92526 -0.00091 -0.00299 -0.00235 -0.00534 1.91992 A5 1.95094 -0.00064 -0.00146 -0.00330 -0.00476 1.94618 A6 1.90033 0.00125 0.00176 0.00521 0.00697 1.90730 A7 1.91608 -0.00068 0.00268 -0.00839 -0.00571 1.91038 A8 1.93080 -0.00037 -0.00066 0.00352 0.00274 1.93354 A9 1.92722 -0.00279 -0.01114 0.01576 0.00457 1.93180 A10 1.96636 -0.00289 -0.00487 -0.00141 -0.00623 1.96014 A11 1.91259 0.00225 0.00176 -0.00243 -0.00064 1.91194 A12 1.80842 0.00470 0.01226 -0.00618 0.00606 1.81447 A13 2.18854 -0.00040 -0.00041 -0.00050 -0.00093 2.18761 A14 1.95257 0.00002 -0.00137 0.00791 0.00651 1.95908 A15 2.14187 0.00040 0.00181 -0.00715 -0.00537 2.13649 A16 2.03231 0.00501 0.00721 -0.01169 -0.00448 2.02783 D1 1.01442 0.00006 -0.00175 -0.00766 -0.00942 1.00500 D2 -2.14880 0.00086 0.00736 0.00552 0.01289 -2.13590 D3 3.13713 -0.00025 -0.00246 -0.00974 -0.01221 3.12492 D4 -0.02609 0.00056 0.00665 0.00343 0.01010 -0.01599 D5 -1.01468 -0.00096 -0.00597 -0.01129 -0.01728 -1.03196 D6 2.10529 -0.00015 0.00313 0.00188 0.00502 2.11032 D7 -1.33850 0.00108 -0.11776 0.19503 0.07737 -1.26113 D8 0.77424 -0.00009 -0.12035 0.19309 0.07277 0.84701 D9 2.87671 0.00023 -0.11813 0.18681 0.06853 2.94524 D10 3.11399 0.00074 0.00534 0.00136 0.00674 3.12073 D11 -0.04856 0.00151 0.01418 0.01421 0.02835 -0.02020 Item Value Threshold Converged? Maximum Force 0.006155 0.000450 NO RMS Force 0.001881 0.000300 NO Maximum Displacement 0.118562 0.001800 NO RMS Displacement 0.040445 0.001200 NO Predicted change in Energy=-1.046331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801624 -0.551696 0.018960 2 1 0 -2.329898 -0.481642 -0.933586 3 1 0 -1.689500 -1.593873 0.298742 4 1 0 -2.410488 -0.030225 0.758606 5 6 0 1.918752 -0.131238 0.076534 6 1 0 2.186110 0.016048 -0.969176 7 1 0 1.952688 0.821653 0.596235 8 1 0 2.559780 -0.873245 0.536233 9 6 0 -0.473225 0.131481 -0.098796 10 8 0 -0.302925 1.312069 -0.419199 11 8 0 0.568671 -0.707546 0.191981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091479 0.000000 3 H 1.084889 1.779269 0.000000 4 H 1.090744 1.753222 1.782216 0.000000 5 C 3.744502 4.381113 3.899764 4.383805 0.000000 6 H 4.147381 4.543489 4.384041 4.910813 1.089349 7 H 4.039082 4.730695 4.380502 4.448523 1.085929 8 H 4.403726 5.120808 4.316489 5.046156 1.082966 9 C 1.498412 2.126036 2.148070 2.124682 2.412740 10 O 2.431398 2.755107 3.298868 2.762390 2.695317 11 O 2.381706 3.117633 2.428231 3.107284 1.472474 6 7 8 9 10 6 H 0.000000 7 H 1.775949 0.000000 8 H 1.787939 1.801344 0.000000 9 C 2.800527 2.616191 3.257584 0.000000 10 O 2.859622 2.521785 3.726060 1.235090 0.000000 11 O 2.118486 2.101755 2.027432 1.368965 2.282995 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 -1.811344 -0.528333 -0.006252 2 1 0 -2.378899 -0.204862 -0.880650 3 1 0 -1.702080 -1.607613 -0.020416 4 1 0 -2.380528 -0.222429 0.872482 5 6 0 1.913654 -0.146646 -0.006150 6 1 0 2.138022 0.274447 -0.985447 7 1 0 1.983290 0.632404 0.747158 8 1 0 2.563235 -0.985973 0.209235 9 6 0 -0.479685 0.158572 0.003054 10 8 0 -0.306596 1.381473 0.002366 11 8 0 0.561747 -0.729914 0.011851 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0936682 4.0296462 2.9867286 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 179.3015160725 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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005167 -0.000444 0.001669 Ang= -0.62 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) = -268.373646067 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0028 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 -0.001055122 0.000685107 -0.000453613 2 1 0.000686133 -0.000244783 0.000366927 3 1 -0.000128726 -0.000160394 0.000423273 4 1 0.000151769 -0.000645854 0.000340675 5 6 0.000118125 -0.002357147 0.001472079 6 1 -0.001703049 -0.000358848 0.000315360 7 1 0.001631557 0.000213570 0.000627527 8 1 0.001714925 0.001055862 0.000455740 9 6 -0.003913118 0.004755870 -0.002092058 10 8 -0.000954217 -0.001123093 0.000068611 11 8 0.003451721 -0.001820290 -0.001524521 ------------------------------------------------------------------- Cartesian Forces: Max 0.004755870 RMS 0.001590675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006253633 RMS 0.001667402 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 -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -1.46D-04 DEPred=-1.05D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 5.1971D-01 4.0327D-01 Trust test= 1.40D+00 RLast= 1.34D-01 DXMaxT set to 4.03D-01 ITU= 1 0 0 -1 0 0 0 0 1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00052 0.00789 0.02036 0.04397 0.05746 Eigenvalues --- 0.07399 0.09721 0.10887 0.14431 0.15970 Eigenvalues --- 0.16063 0.16371 0.18337 0.19641 0.22682 Eigenvalues --- 0.26241 0.30857 0.33651 0.33898 0.34738 Eigenvalues --- 0.34933 0.35043 0.35486 0.35932 0.40830 Eigenvalues --- 0.86457 1.32980 RFO step: Lambda=-2.94952224D-04 EMin= 5.15769966D-04 Quartic linear search produced a step of 0.41708. Iteration 1 RMS(Cart)= 0.03687626 RMS(Int)= 0.00087791 Iteration 2 RMS(Cart)= 0.00116353 RMS(Int)= 0.00003179 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00003179 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06260 -0.00067 0.00002 -0.00245 -0.00243 2.06017 R2 2.05014 0.00025 0.00051 0.00213 0.00264 2.05278 R3 2.06121 -0.00016 0.00032 -0.00124 -0.00091 2.06030 R4 2.83159 0.00053 -0.00031 0.00398 0.00366 2.83525 R5 2.05857 -0.00077 -0.00050 -0.00242 -0.00293 2.05565 R6 2.05211 0.00054 -0.00059 0.00423 0.00364 2.05575 R7 2.04651 0.00048 0.00064 0.00200 0.00264 2.04915 R8 2.78257 0.00083 0.00273 -0.00208 0.00065 2.78322 R9 2.33398 -0.00122 0.00150 -0.00168 -0.00018 2.33380 R10 2.58697 0.00625 -0.00079 0.01805 0.01726 2.60423 A1 1.91425 0.00006 0.00032 -0.00253 -0.00222 1.91203 A2 1.86600 0.00039 0.00154 0.00751 0.00902 1.87502 A3 1.90841 -0.00032 -0.00038 0.00354 0.00314 1.91155 A4 1.91992 -0.00055 -0.00223 -0.00721 -0.00944 1.91048 A5 1.94618 0.00003 -0.00199 -0.00043 -0.00242 1.94376 A6 1.90730 0.00041 0.00291 -0.00049 0.00240 1.90970 A7 1.91038 0.00002 -0.00238 0.00824 0.00584 1.91622 A8 1.93354 0.00007 0.00114 0.00447 0.00570 1.93924 A9 1.93180 -0.00316 0.00191 -0.02474 -0.02280 1.90900 A10 1.96014 -0.00196 -0.00260 -0.01261 -0.01523 1.94490 A11 1.91194 0.00212 -0.00027 0.00295 0.00266 1.91461 A12 1.81447 0.00297 0.00253 0.02121 0.02376 1.83823 A13 2.18761 -0.00020 -0.00039 0.00519 0.00476 2.19238 A14 1.95908 -0.00147 0.00272 -0.00632 -0.00365 1.95543 A15 2.13649 0.00167 -0.00224 0.00113 -0.00116 2.13534 A16 2.02783 0.00498 -0.00187 0.01386 0.01199 2.03982 D1 1.00500 0.00031 -0.00393 0.00150 -0.00242 1.00258 D2 -2.13590 0.00017 0.00538 0.00178 0.00718 -2.12873 D3 3.12492 0.00018 -0.00509 0.00043 -0.00467 3.12025 D4 -0.01599 0.00004 0.00421 0.00071 0.00493 -0.01106 D5 -1.03196 -0.00021 -0.00721 -0.00926 -0.01649 -1.04845 D6 2.11032 -0.00035 0.00210 -0.00898 -0.00689 2.10343 D7 -1.26113 0.00061 0.03227 -0.11974 -0.08756 -1.34869 D8 0.84701 -0.00001 0.03035 -0.12336 -0.09301 0.75400 D9 2.94524 0.00039 0.02858 -0.12488 -0.09620 2.84905 D10 3.12073 0.00078 0.00281 0.01913 0.02196 -3.14049 D11 -0.02020 0.00065 0.01183 0.01940 0.03120 0.01099 Item Value Threshold Converged? Maximum Force 0.006254 0.000450 NO RMS Force 0.001667 0.000300 NO Maximum Displacement 0.099387 0.001800 NO RMS Displacement 0.036924 0.001200 NO Predicted change in Energy=-1.633762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.807341 -0.548850 0.016813 2 1 0 -2.347075 -0.461241 -0.926338 3 1 0 -1.685651 -1.598208 0.269898 4 1 0 -2.407208 -0.057515 0.783246 5 6 0 1.926014 -0.138493 0.074464 6 1 0 2.211709 -0.036545 -0.970187 7 1 0 1.943304 0.835918 0.557845 8 1 0 2.567228 -0.846727 0.587393 9 6 0 -0.481077 0.143121 -0.098295 10 8 0 -0.312522 1.329963 -0.395296 11 8 0 0.570960 -0.709639 0.156991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090193 0.000000 3 H 1.086284 1.777964 0.000000 4 H 1.090262 1.757637 1.777049 0.000000 5 C 3.756283 4.400576 3.900396 4.391554 0.000000 6 H 4.170059 4.578734 4.377901 4.940584 1.087801 7 H 4.034556 4.721523 4.379178 4.447021 1.087857 8 H 4.421668 5.156584 4.330416 5.040459 1.084364 9 C 1.500351 2.129052 2.149138 2.127758 2.429658 10 O 2.436033 2.762213 3.301840 2.775206 2.718103 11 O 2.387848 3.122536 2.427879 3.112386 1.472817 6 7 8 9 10 6 H 0.000000 7 H 1.779921 0.000000 8 H 1.791325 1.794840 0.000000 9 C 2.836119 2.605400 3.277518 0.000000 10 O 2.927386 2.498262 3.741205 1.234995 0.000000 11 O 2.101343 2.105412 2.046735 1.378097 2.290313 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 -1.812379 -0.538100 -0.000536 2 1 0 -2.389215 -0.222532 -0.870132 3 1 0 -1.689438 -1.617264 -0.017963 4 1 0 -2.376416 -0.251029 0.887227 5 6 0 1.923593 -0.148001 0.001190 6 1 0 2.167472 0.207817 -0.997423 7 1 0 1.968791 0.677925 0.707758 8 1 0 2.579066 -0.959385 0.297596 9 6 0 -0.486047 0.163245 0.002787 10 8 0 -0.319608 1.386969 -0.000619 11 8 0 0.568200 -0.724269 -0.002845 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0347903 3.9982528 2.9648776 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 178.8320771619 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= 3.37D-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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003366 0.000297 -0.002266 Ang= 0.47 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) = -268.373723664 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 0.000890080 -0.000971614 0.000847869 2 1 0.000220465 0.000385217 -0.000014096 3 1 0.000175999 0.000521692 -0.000106863 4 1 -0.000136504 0.000244079 -0.000072072 5 6 -0.001766921 0.000493772 0.000915195 6 1 0.000671808 0.000343785 0.000000506 7 1 0.000928188 -0.000316068 -0.000582054 8 1 -0.000577960 -0.000247245 -0.000606080 9 6 0.001178714 0.002498365 -0.002723638 10 8 -0.001463494 -0.002215201 0.001124720 11 8 -0.000120375 -0.000736782 0.001216514 ------------------------------------------------------------------- Cartesian Forces: Max 0.002723638 RMS 0.001034064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002599182 RMS 0.000830102 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 Update second derivatives using D2CorX and points 16 17 18 DE= -7.76D-05 DEPred=-1.63D-04 R= 4.75D-01 Trust test= 4.75D-01 RLast= 1.72D-01 DXMaxT set to 4.03D-01 ITU= 0 1 0 0 -1 0 0 0 0 1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00061 0.00788 0.02021 0.04503 0.05839 Eigenvalues --- 0.07407 0.09996 0.11021 0.13949 0.15979 Eigenvalues --- 0.16063 0.16426 0.17936 0.20406 0.23918 Eigenvalues --- 0.26247 0.30838 0.33673 0.34349 0.34926 Eigenvalues --- 0.35025 0.35137 0.35757 0.36315 0.40626 Eigenvalues --- 0.88034 1.25371 RFO step: Lambda=-2.26715412D-04 EMin= 6.06493496D-04 Quartic linear search produced a step of -0.34030. Iteration 1 RMS(Cart)= 0.09264986 RMS(Int)= 0.02999683 Iteration 2 RMS(Cart)= 0.04782806 RMS(Int)= 0.00143737 Iteration 3 RMS(Cart)= 0.00152954 RMS(Int)= 0.00000491 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000480 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06017 -0.00007 0.00083 -0.00066 0.00016 2.06033 R2 2.05278 -0.00051 -0.00090 0.00123 0.00033 2.05311 R3 2.06030 0.00013 0.00031 -0.00011 0.00020 2.06050 R4 2.83525 -0.00105 -0.00125 -0.00004 -0.00129 2.83397 R5 2.05565 0.00021 0.00100 -0.00067 0.00032 2.05597 R6 2.05575 -0.00053 -0.00124 0.00140 0.00016 2.05591 R7 2.04915 -0.00047 -0.00090 -0.00035 -0.00125 2.04790 R8 2.78322 -0.00056 -0.00022 0.00174 0.00152 2.78474 R9 2.33380 -0.00260 0.00006 0.00180 0.00186 2.33566 R10 2.60423 -0.00020 -0.00587 0.00284 -0.00303 2.60119 A1 1.91203 0.00039 0.00076 -0.00088 -0.00013 1.91190 A2 1.87502 0.00003 -0.00307 0.00331 0.00025 1.87527 A3 1.91155 -0.00054 -0.00107 0.00104 -0.00002 1.91153 A4 1.91048 0.00023 0.00321 -0.00401 -0.00080 1.90969 A5 1.94376 -0.00016 0.00082 -0.00155 -0.00073 1.94303 A6 1.90970 0.00005 -0.00082 0.00227 0.00146 1.91116 A7 1.91622 -0.00082 -0.00199 -0.00704 -0.00904 1.90719 A8 1.93924 -0.00048 -0.00194 0.00698 0.00504 1.94428 A9 1.90900 0.00086 0.00776 0.00776 0.01551 1.92450 A10 1.94490 0.00004 0.00518 -0.00536 -0.00017 1.94473 A11 1.91461 0.00166 -0.00091 0.00292 0.00200 1.91661 A12 1.83823 -0.00121 -0.00809 -0.00476 -0.01285 1.82539 A13 2.19238 -0.00043 -0.00162 0.00368 0.00205 2.19443 A14 1.95543 -0.00170 0.00124 0.00335 0.00459 1.96002 A15 2.13534 0.00213 0.00039 -0.00712 -0.00673 2.12861 A16 2.03982 0.00109 -0.00408 -0.01055 -0.01463 2.02519 D1 1.00258 0.00020 0.00082 -0.01055 -0.00974 0.99285 D2 -2.12873 -0.00036 -0.00244 -0.00071 -0.00315 -2.13188 D3 3.12025 0.00022 0.00159 -0.01197 -0.01039 3.10987 D4 -0.01106 -0.00033 -0.00168 -0.00213 -0.00380 -0.01486 D5 -1.04845 0.00044 0.00561 -0.01649 -0.01088 -1.05933 D6 2.10343 -0.00011 0.00234 -0.00665 -0.00430 2.09913 D7 -1.34869 -0.00015 0.02980 0.27448 0.30427 -1.04442 D8 0.75400 0.00041 0.03165 0.27246 0.30412 1.05812 D9 2.84905 0.00065 0.03274 0.26493 0.29766 -3.13648 D10 -3.14049 0.00025 -0.00747 0.01007 0.00261 -3.13789 D11 0.01099 -0.00027 -0.01062 0.01948 0.00885 0.01984 Item Value Threshold Converged? Maximum Force 0.002599 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.386476 0.001800 NO RMS Displacement 0.138996 0.001200 NO Predicted change in Energy=-1.495640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.807629 -0.546194 0.022940 2 1 0 -2.331668 -0.545304 -0.933141 3 1 0 -1.698386 -1.567662 0.376579 4 1 0 -2.415945 0.018964 0.729660 5 6 0 1.919495 -0.126858 0.099087 6 1 0 2.113239 0.167969 -0.930099 7 1 0 2.007255 0.744334 0.744796 8 1 0 2.584800 -0.922016 0.414528 9 6 0 -0.474254 0.121589 -0.135772 10 8 0 -0.287310 1.270541 -0.551226 11 8 0 0.568742 -0.703577 0.219181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090279 0.000000 3 H 1.086459 1.778096 0.000000 4 H 1.090369 1.757955 1.776778 0.000000 5 C 3.751413 4.394653 3.904098 4.383483 0.000000 6 H 4.097745 4.501773 4.387289 4.826024 1.087972 7 H 4.091440 4.827514 4.383228 4.482309 1.087942 8 H 4.425835 5.111729 4.331741 5.098254 1.083702 9 C 1.499671 2.128504 2.148156 2.128302 2.418041 10 O 2.437532 2.760897 3.302629 2.781762 2.691769 11 O 2.389648 3.124943 2.431314 3.113039 1.473622 6 7 8 9 10 6 H 0.000000 7 H 1.774459 0.000000 8 H 1.794007 1.794257 0.000000 9 C 2.707070 2.705753 3.278682 0.000000 10 O 2.668678 2.687303 3.740187 1.235978 0.000000 11 O 2.113269 2.107615 2.037244 1.376493 2.285497 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 -1.818187 -0.523143 0.000706 2 1 0 -2.393321 -0.195009 -0.865467 3 1 0 -1.708520 -1.603770 -0.024000 4 1 0 -2.376781 -0.235770 0.891937 5 6 0 1.914590 -0.149681 0.002190 6 1 0 2.057441 0.480731 -0.872944 7 1 0 2.053188 0.447148 0.901192 8 1 0 2.581452 -1.003778 -0.012650 9 6 0 -0.483460 0.160600 0.004304 10 8 0 -0.298464 1.382637 -0.002241 11 8 0 0.562074 -0.734663 -0.005418 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0729754 4.0158437 2.9775717 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 179.0093844815 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= 3.28D-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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.015941 -0.002214 0.003324 Ang= -1.88 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) = -268.373827138 A.U. after 14 cycles NFock= 14 Conv=0.31D-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 0.000719618 -0.001102939 0.001022740 2 1 0.000240067 0.000407563 0.000045559 3 1 0.000116256 0.000543276 -0.000143495 4 1 -0.000055016 0.000246690 -0.000139139 5 6 -0.000699614 -0.001120722 0.000671856 6 1 -0.000174937 -0.000396335 0.000128837 7 1 0.000519785 -0.000230533 0.000017242 8 1 0.000217596 0.000354719 -0.000052961 9 6 0.000940117 0.003426868 -0.003897988 10 8 -0.002298022 -0.002576386 0.001905356 11 8 0.000474151 0.000447799 0.000441994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003897988 RMS 0.001234733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003599379 RMS 0.001130542 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 -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 19 DE= -1.03D-04 DEPred=-1.50D-04 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 5.24D-01 DXNew= 6.7822D-01 1.5731D+00 Trust test= 6.92D-01 RLast= 5.24D-01 DXMaxT set to 6.78D-01 ITU= 1 0 1 0 0 -1 0 0 0 0 1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.00787 0.02160 0.04606 0.05832 Eigenvalues --- 0.07411 0.09724 0.11018 0.13161 0.15998 Eigenvalues --- 0.16070 0.16321 0.17645 0.20513 0.22517 Eigenvalues --- 0.26709 0.30658 0.33669 0.34317 0.34933 Eigenvalues --- 0.34992 0.35090 0.35638 0.36245 0.43287 Eigenvalues --- 0.89387 1.21480 RFO step: Lambda=-6.61732242D-05 EMin= 1.15141243D-03 Quartic linear search produced a step of -0.22617. Iteration 1 RMS(Cart)= 0.01996565 RMS(Int)= 0.00023065 Iteration 2 RMS(Cart)= 0.00024661 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06033 -0.00016 -0.00004 -0.00013 -0.00017 2.06016 R2 2.05311 -0.00054 -0.00007 -0.00060 -0.00068 2.05243 R3 2.06050 0.00007 -0.00005 -0.00001 -0.00006 2.06044 R4 2.83397 -0.00086 0.00029 -0.00167 -0.00138 2.83259 R5 2.05597 -0.00026 -0.00007 -0.00074 -0.00081 2.05516 R6 2.05591 -0.00013 -0.00004 -0.00019 -0.00023 2.05569 R7 2.04790 -0.00014 0.00028 0.00020 0.00048 2.04838 R8 2.78474 -0.00073 -0.00034 -0.00178 -0.00212 2.78262 R9 2.33566 -0.00338 -0.00042 -0.00202 -0.00244 2.33322 R10 2.60119 0.00113 0.00069 0.00096 0.00164 2.60283 A1 1.91190 0.00038 0.00003 0.00109 0.00111 1.91302 A2 1.87527 0.00004 -0.00006 -0.00057 -0.00062 1.87465 A3 1.91153 -0.00052 0.00001 -0.00003 -0.00003 1.91150 A4 1.90969 0.00023 0.00018 0.00112 0.00130 1.91099 A5 1.94303 -0.00005 0.00016 -0.00027 -0.00011 1.94292 A6 1.91116 -0.00008 -0.00033 -0.00135 -0.00168 1.90948 A7 1.90719 0.00012 0.00204 0.00049 0.00254 1.90972 A8 1.94428 -0.00025 -0.00114 -0.00009 -0.00123 1.94305 A9 1.92450 -0.00057 -0.00351 -0.00288 -0.00639 1.91812 A10 1.94473 -0.00051 0.00004 -0.00182 -0.00178 1.94295 A11 1.91661 0.00078 -0.00045 0.00034 -0.00012 1.91649 A12 1.82539 0.00044 0.00291 0.00400 0.00691 1.83230 A13 2.19443 -0.00089 -0.00046 0.00005 -0.00042 2.19401 A14 1.96002 -0.00229 -0.00104 -0.00415 -0.00519 1.95483 A15 2.12861 0.00320 0.00152 0.00419 0.00570 2.13431 A16 2.02519 0.00360 0.00331 0.00228 0.00559 2.03078 D1 0.99285 0.00030 0.00220 -0.00168 0.00052 0.99337 D2 -2.13188 -0.00055 0.00071 -0.00804 -0.00732 -2.13920 D3 3.10987 0.00040 0.00235 -0.00051 0.00183 3.11170 D4 -0.01486 -0.00046 0.00086 -0.00687 -0.00601 -0.02087 D5 -1.05933 0.00061 0.00246 -0.00019 0.00227 -1.05706 D6 2.09913 -0.00025 0.00097 -0.00655 -0.00557 2.09356 D7 -1.04442 -0.00021 -0.06882 0.03632 -0.03250 -1.07692 D8 1.05812 0.00007 -0.06878 0.03532 -0.03347 1.02465 D9 -3.13648 0.00012 -0.06732 0.03560 -0.03172 3.11498 D10 -3.13789 0.00016 -0.00059 -0.00572 -0.00630 3.13900 D11 0.01984 -0.00062 -0.00200 -0.01176 -0.01377 0.00608 Item Value Threshold Converged? Maximum Force 0.003599 0.000450 NO RMS Force 0.001131 0.000300 NO Maximum Displacement 0.062788 0.001800 NO RMS Displacement 0.019970 0.001200 NO Predicted change in Energy=-4.832600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805763 -0.547117 0.020758 2 1 0 -2.333446 -0.534462 -0.933130 3 1 0 -1.690278 -1.572454 0.359821 4 1 0 -2.413294 0.006686 0.737027 5 6 0 1.920133 -0.130663 0.097563 6 1 0 2.120702 0.134743 -0.937851 7 1 0 2.003097 0.756901 0.721025 8 1 0 2.584812 -0.915822 0.439161 9 6 0 -0.476849 0.129038 -0.132968 10 8 0 -0.297714 1.283978 -0.531059 11 8 0 0.566941 -0.699042 0.216188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090189 0.000000 3 H 1.086101 1.778431 0.000000 4 H 1.090337 1.757454 1.777279 0.000000 5 C 3.749884 4.395260 3.896486 4.382507 0.000000 6 H 4.098901 4.504141 4.372875 4.835157 1.087544 7 H 4.086349 4.817619 4.381481 4.479687 1.087822 8 H 4.425851 5.120340 4.325951 5.091249 1.083957 9 C 1.498943 2.127779 2.147167 2.126425 2.422006 10 O 2.435492 2.759092 3.300319 2.777625 2.704666 11 O 2.385581 3.124142 2.424565 3.106626 1.472499 6 7 8 9 10 6 H 0.000000 7 H 1.775607 0.000000 8 H 1.793111 1.793277 0.000000 9 C 2.719401 2.696970 3.285245 0.000000 10 O 2.708312 2.671938 3.753585 1.234687 0.000000 11 O 2.107410 2.106460 2.041694 1.377361 2.288749 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 -1.812743 -0.531720 -0.001018 2 1 0 -2.391287 -0.206535 -0.865919 3 1 0 -1.694014 -1.611004 -0.026816 4 1 0 -2.372240 -0.248480 0.890931 5 6 0 1.917514 -0.148551 -0.000360 6 1 0 2.065333 0.445162 -0.899474 7 1 0 2.047256 0.483241 0.875633 8 1 0 2.588220 -0.999718 0.024732 9 6 0 -0.484398 0.162769 0.002894 10 8 0 -0.310287 1.385113 -0.000652 11 8 0 0.564599 -0.729821 -0.000370 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0467994 4.0147114 2.9746760 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 178.9888396544 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= 3.28D-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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002165 0.000130 -0.001941 Ang= 0.33 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) = -268.373885151 A.U. after 11 cycles NFock= 11 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 0.000186366 -0.000868052 0.000779235 2 1 0.000156965 0.000306700 -0.000001016 3 1 0.000022500 0.000403088 -0.000084964 4 1 -0.000180101 0.000127914 -0.000048789 5 6 -0.001062275 -0.000249050 0.000537471 6 1 0.000450065 0.000031950 -0.000080765 7 1 0.000642893 -0.000041868 -0.000112125 8 1 -0.000400959 0.000071861 -0.000145117 9 6 0.000800803 0.001971442 -0.002311322 10 8 -0.001110581 -0.001735103 0.001110009 11 8 0.000494325 -0.000018883 0.000357384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002311322 RMS 0.000773779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002142599 RMS 0.000645913 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 Update second derivatives using D2CorX and points 16 17 18 19 20 DE= -5.80D-05 DEPred=-4.83D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.13D-02 DXNew= 1.1406D+00 1.8383D-01 Trust test= 1.20D+00 RLast= 6.13D-02 DXMaxT set to 6.78D-01 ITU= 1 1 0 1 0 0 -1 0 0 0 0 1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00781 0.02238 0.04351 0.05893 Eigenvalues --- 0.07406 0.10188 0.10983 0.14192 0.16000 Eigenvalues --- 0.16092 0.16553 0.17626 0.20742 0.23194 Eigenvalues --- 0.27085 0.29872 0.33675 0.34158 0.34518 Eigenvalues --- 0.34944 0.35067 0.35246 0.35957 0.37994 Eigenvalues --- 0.85490 0.98159 RFO step: Lambda=-3.06636579D-05 EMin= 1.14026434D-03 Quartic linear search produced a step of 0.43872. Iteration 1 RMS(Cart)= 0.00832656 RMS(Int)= 0.00004446 Iteration 2 RMS(Cart)= 0.00006846 RMS(Int)= 0.00000635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00007 -0.00007 -0.00017 -0.00024 2.05992 R2 2.05243 -0.00040 -0.00030 -0.00076 -0.00106 2.05138 R3 2.06044 0.00013 -0.00003 -0.00011 -0.00014 2.06030 R4 2.83259 -0.00008 -0.00060 0.00177 0.00117 2.83376 R5 2.05516 0.00017 -0.00036 0.00075 0.00039 2.05555 R6 2.05569 -0.00005 -0.00010 0.00088 0.00078 2.05646 R7 2.04838 -0.00035 0.00021 -0.00117 -0.00096 2.04742 R8 2.78262 -0.00043 -0.00093 -0.00304 -0.00397 2.77865 R9 2.33322 -0.00214 -0.00107 -0.00216 -0.00323 2.32999 R10 2.60283 0.00035 0.00072 -0.00026 0.00046 2.60330 A1 1.91302 0.00025 0.00049 0.00026 0.00075 1.91377 A2 1.87465 -0.00003 -0.00027 -0.00151 -0.00179 1.87286 A3 1.91150 -0.00043 -0.00001 -0.00016 -0.00017 1.91133 A4 1.91099 0.00006 0.00057 0.00077 0.00134 1.91233 A5 1.94292 0.00002 -0.00005 0.00200 0.00195 1.94487 A6 1.90948 0.00013 -0.00074 -0.00149 -0.00222 1.90726 A7 1.90972 -0.00031 0.00111 0.00002 0.00113 1.91086 A8 1.94305 -0.00026 -0.00054 -0.00037 -0.00091 1.94214 A9 1.91812 0.00055 -0.00280 0.00115 -0.00165 1.91646 A10 1.94295 -0.00024 -0.00078 0.00042 -0.00037 1.94258 A11 1.91649 0.00105 -0.00005 0.00304 0.00299 1.91948 A12 1.83230 -0.00075 0.00303 -0.00428 -0.00125 1.83105 A13 2.19401 -0.00040 -0.00018 0.00063 0.00043 2.19444 A14 1.95483 -0.00101 -0.00228 -0.00156 -0.00386 1.95097 A15 2.13431 0.00141 0.00250 0.00098 0.00347 2.13778 A16 2.03078 0.00195 0.00245 0.00243 0.00488 2.03566 D1 0.99337 0.00018 0.00023 -0.00155 -0.00132 0.99204 D2 -2.13920 -0.00033 -0.00321 -0.00822 -0.01142 -2.15063 D3 3.11170 0.00022 0.00080 -0.00002 0.00078 3.11248 D4 -0.02087 -0.00029 -0.00264 -0.00669 -0.00932 -0.03019 D5 -1.05706 0.00039 0.00100 0.00124 0.00223 -1.05483 D6 2.09356 -0.00012 -0.00244 -0.00543 -0.00787 2.08568 D7 -1.07692 -0.00032 -0.01426 0.03089 0.01663 -1.06028 D8 1.02465 0.00030 -0.01468 0.03356 0.01888 1.04353 D9 3.11498 0.00014 -0.01392 0.03319 0.01927 3.13425 D10 3.13900 0.00026 -0.00276 0.00531 0.00256 3.14157 D11 0.00608 -0.00022 -0.00604 -0.00109 -0.00714 -0.00106 Item Value Threshold Converged? Maximum Force 0.002143 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.019692 0.001800 NO RMS Displacement 0.008340 0.001200 NO Predicted change in Energy=-2.293987D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804379 -0.548661 0.020610 2 1 0 -2.336991 -0.538272 -0.930417 3 1 0 -1.686305 -1.572429 0.361719 4 1 0 -2.409233 0.007531 0.737186 5 6 0 1.919944 -0.130374 0.100862 6 1 0 2.117973 0.140596 -0.933818 7 1 0 2.012269 0.751909 0.731183 8 1 0 2.580394 -0.922359 0.433169 9 6 0 -0.477765 0.131567 -0.140849 10 8 0 -0.303818 1.284595 -0.541480 11 8 0 0.566253 -0.692319 0.218369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090062 0.000000 3 H 1.085541 1.778339 0.000000 4 H 1.090266 1.756137 1.777604 0.000000 5 C 3.748598 4.399024 3.892634 4.377865 0.000000 6 H 4.095223 4.506393 4.368684 4.827582 1.087751 7 H 4.094288 4.831308 4.383891 4.483727 1.088233 8 H 4.419966 5.117379 4.316529 5.084634 1.083450 9 C 1.499562 2.128103 2.148662 2.125300 2.424055 10 O 2.434841 2.758243 3.299943 2.774644 2.712906 11 O 2.383200 3.126062 2.422635 3.100399 1.470398 6 7 8 9 10 6 H 0.000000 7 H 1.776825 0.000000 8 H 1.792306 1.792974 0.000000 9 C 2.714173 2.710264 3.285208 0.000000 10 O 2.706979 2.695864 3.760222 1.232978 0.000000 11 O 2.104547 2.107068 2.038584 1.377606 2.289668 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 -1.809319 -0.537955 -0.000350 2 1 0 -2.394642 -0.211830 -0.860160 3 1 0 -1.686246 -1.616082 -0.030257 4 1 0 -2.364994 -0.258555 0.895105 5 6 0 1.918986 -0.148437 0.000072 6 1 0 2.061922 0.455642 -0.893159 7 1 0 2.058919 0.471288 0.883595 8 1 0 2.586208 -1.002023 0.008339 9 6 0 -0.484721 0.164985 -0.000488 10 8 0 -0.317855 1.386619 -0.000032 11 8 0 0.566500 -0.725369 0.000174 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0320352 4.0142675 2.9731276 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 179.0023604478 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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000838 -0.000284 -0.001134 Ang= -0.16 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) = -268.373910348 A.U. after 9 cycles NFock= 9 Conv=0.91D-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 0.000048282 -0.000106230 0.000141045 2 1 0.000107323 0.000195018 -0.000121911 3 1 0.000158349 0.000188416 0.000032956 4 1 -0.000240740 0.000024039 0.000142728 5 6 -0.000742893 0.000302768 -0.000056894 6 1 0.000675506 0.000218298 0.000073241 7 1 0.000455414 -0.000187377 -0.000241063 8 1 -0.000006908 -0.000032808 0.000024865 9 6 -0.000003144 -0.000098392 -0.000363408 10 8 -0.000323366 -0.000156719 0.000083563 11 8 -0.000127821 -0.000347014 0.000284877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742893 RMS 0.000257773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001035042 RMS 0.000325286 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 16 17 18 19 20 21 DE= -2.52D-05 DEPred=-2.29D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 1.1406D+00 1.1463D-01 Trust test= 1.10D+00 RLast= 3.82D-02 DXMaxT set to 6.78D-01 ITU= 1 1 1 0 1 0 0 -1 0 0 0 0 1 1 1 1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00106 0.00765 0.02187 0.04349 0.05867 Eigenvalues --- 0.07387 0.10194 0.10983 0.13750 0.15941 Eigenvalues --- 0.16064 0.16494 0.17870 0.21125 0.23705 Eigenvalues --- 0.26644 0.29097 0.32573 0.33760 0.34453 Eigenvalues --- 0.34969 0.35051 0.35238 0.35897 0.38868 Eigenvalues --- 0.79051 0.94362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-4.93131451D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15059 -0.15059 Iteration 1 RMS(Cart)= 0.00733028 RMS(Int)= 0.00003312 Iteration 2 RMS(Cart)= 0.00003544 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05992 0.00005 -0.00004 0.00003 -0.00001 2.05991 R2 2.05138 -0.00015 -0.00016 -0.00005 -0.00021 2.05117 R3 2.06030 0.00024 -0.00002 0.00027 0.00025 2.06056 R4 2.83376 -0.00018 0.00018 -0.00044 -0.00026 2.83350 R5 2.05555 0.00011 0.00006 0.00006 0.00012 2.05567 R6 2.05646 -0.00025 0.00012 -0.00040 -0.00028 2.05618 R7 2.04742 0.00003 -0.00014 0.00026 0.00012 2.04754 R8 2.77865 0.00048 -0.00060 -0.00011 -0.00070 2.77794 R9 2.32999 -0.00022 -0.00049 -0.00014 -0.00063 2.32936 R10 2.60330 0.00024 0.00007 -0.00029 -0.00022 2.60308 A1 1.91377 0.00026 0.00011 0.00089 0.00100 1.91477 A2 1.87286 0.00001 -0.00027 0.00030 0.00003 1.87289 A3 1.91133 -0.00032 -0.00003 -0.00071 -0.00073 1.91060 A4 1.91233 -0.00001 0.00020 -0.00024 -0.00004 1.91228 A5 1.94487 -0.00024 0.00029 -0.00088 -0.00058 1.94429 A6 1.90726 0.00030 -0.00033 0.00068 0.00035 1.90760 A7 1.91086 -0.00050 0.00017 -0.00172 -0.00155 1.90931 A8 1.94214 -0.00036 -0.00014 -0.00059 -0.00072 1.94141 A9 1.91646 0.00104 -0.00025 0.00286 0.00261 1.91907 A10 1.94258 -0.00033 -0.00006 -0.00117 -0.00123 1.94135 A11 1.91948 0.00059 0.00045 0.00095 0.00140 1.92088 A12 1.83105 -0.00038 -0.00019 -0.00014 -0.00033 1.83072 A13 2.19444 -0.00029 0.00006 -0.00022 -0.00016 2.19428 A14 1.95097 -0.00010 -0.00058 -0.00027 -0.00085 1.95012 A15 2.13778 0.00039 0.00052 0.00049 0.00101 2.13878 A16 2.03566 0.00080 0.00073 -0.00002 0.00072 2.03637 D1 0.99204 0.00005 -0.00020 -0.00256 -0.00276 0.98928 D2 -2.15063 -0.00003 -0.00172 -0.00233 -0.00405 -2.15467 D3 3.11248 0.00001 0.00012 -0.00249 -0.00238 3.11010 D4 -0.03019 -0.00007 -0.00140 -0.00226 -0.00367 -0.03386 D5 -1.05483 0.00004 0.00034 -0.00291 -0.00258 -1.05741 D6 2.08568 -0.00003 -0.00119 -0.00268 -0.00386 2.08182 D7 -1.06028 -0.00017 0.00250 0.01431 0.01682 -1.04346 D8 1.04353 0.00025 0.00284 0.01460 0.01744 1.06097 D9 3.13425 -0.00005 0.00290 0.01362 0.01652 -3.13241 D10 3.14157 0.00010 0.00039 0.00048 0.00087 -3.14075 D11 -0.00106 0.00002 -0.00108 0.00071 -0.00037 -0.00143 Item Value Threshold Converged? Maximum Force 0.001035 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.019740 0.001800 NO RMS Displacement 0.007332 0.001200 NO Predicted change in Energy=-3.897646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804317 -0.548710 0.021036 2 1 0 -2.337516 -0.541418 -0.929687 3 1 0 -1.684992 -1.570937 0.365957 4 1 0 -2.408811 0.009814 0.736304 5 6 0 1.919192 -0.129990 0.102567 6 1 0 2.115409 0.150923 -0.929870 7 1 0 2.017886 0.746007 0.740385 8 1 0 2.579408 -0.926389 0.424840 9 6 0 -0.478175 0.131159 -0.144490 10 8 0 -0.305065 1.281570 -0.551926 11 8 0 0.565322 -0.690244 0.221418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090059 0.000000 3 H 1.085430 1.778873 0.000000 4 H 1.090399 1.756264 1.777596 0.000000 5 C 3.747865 4.399362 3.890481 4.376389 0.000000 6 H 4.093649 4.506426 4.368869 4.823341 1.087814 7 H 4.099145 4.839022 4.384032 4.487499 1.088083 8 H 4.418455 5.114596 4.313237 5.084862 1.083511 9 C 1.499424 2.127450 2.148044 2.125530 2.424171 10 O 2.434331 2.756238 3.299016 2.775365 2.714439 11 O 2.382305 3.126286 2.420831 3.098493 1.470025 6 7 8 9 10 6 H 0.000000 7 H 1.775779 0.000000 8 H 1.791965 1.792145 0.000000 9 C 2.709961 2.718706 3.285020 0.000000 10 O 2.698129 2.711641 3.761561 1.232647 0.000000 11 O 2.106133 2.107626 2.038059 1.377490 2.289909 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 -1.808436 -0.539127 -0.000167 2 1 0 -2.395394 -0.210610 -0.857946 3 1 0 -1.683522 -1.616838 -0.033234 4 1 0 -2.362949 -0.263155 0.897232 5 6 0 1.918996 -0.148307 0.000274 6 1 0 2.059233 0.470222 -0.883522 7 1 0 2.066345 0.457243 0.892195 8 1 0 2.585656 -1.002403 -0.008656 9 6 0 -0.484800 0.165329 -0.001007 10 8 0 -0.319630 1.386859 0.000043 11 8 0 0.566638 -0.724589 -0.000127 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0297117 4.0147771 2.9731452 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 179.0116319294 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= 3.29D-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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001058 -0.000144 -0.000250 Ang= -0.13 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) = -268.373915899 A.U. after 8 cycles NFock= 8 Conv=0.96D-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 -0.000041190 -0.000023204 0.000074413 2 1 0.000046544 0.000115224 -0.000080583 3 1 0.000080306 0.000108757 0.000010558 4 1 -0.000178015 -0.000003149 0.000095965 5 6 -0.000276882 0.000232462 -0.000111900 6 1 0.000426909 0.000086555 0.000028228 7 1 0.000261274 -0.000093636 -0.000069638 8 1 -0.000015245 -0.000019705 0.000039622 9 6 -0.000269852 -0.000324007 -0.000046089 10 8 -0.000090830 0.000163676 -0.000081417 11 8 0.000056982 -0.000242973 0.000140842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426909 RMS 0.000156724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000652732 RMS 0.000223061 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 16 17 18 19 20 21 22 DE= -5.55D-06 DEPred=-3.90D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 1.1406D+00 9.2195D-02 Trust test= 1.42D+00 RLast= 3.07D-02 DXMaxT set to 6.78D-01 ITU= 1 1 1 1 0 1 0 0 -1 0 0 0 0 1 1 1 1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00127 0.00700 0.02227 0.04450 0.05922 Eigenvalues --- 0.07379 0.10235 0.10938 0.14591 0.15772 Eigenvalues --- 0.16102 0.16528 0.17601 0.20145 0.21607 Eigenvalues --- 0.23493 0.29099 0.33280 0.33858 0.34412 Eigenvalues --- 0.34979 0.35060 0.35196 0.35970 0.37664 Eigenvalues --- 0.60887 0.93325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-3.01539761D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63310 -0.60127 -0.03183 Iteration 1 RMS(Cart)= 0.00378857 RMS(Int)= 0.00000821 Iteration 2 RMS(Cart)= 0.00000856 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05991 0.00005 -0.00001 0.00002 0.00001 2.05992 R2 2.05117 -0.00009 -0.00017 -0.00009 -0.00026 2.05091 R3 2.06056 0.00016 0.00016 0.00016 0.00031 2.06087 R4 2.83350 0.00001 -0.00013 0.00047 0.00034 2.83384 R5 2.05567 0.00007 0.00009 0.00022 0.00030 2.05597 R6 2.05618 -0.00009 -0.00016 0.00004 -0.00012 2.05606 R7 2.04754 0.00002 0.00004 0.00002 0.00006 2.04760 R8 2.77794 0.00045 -0.00057 0.00004 -0.00053 2.77742 R9 2.32936 0.00017 -0.00050 0.00013 -0.00037 2.32900 R10 2.60308 0.00037 -0.00012 0.00023 0.00010 2.60318 A1 1.91477 0.00014 0.00066 0.00028 0.00094 1.91571 A2 1.87289 -0.00002 -0.00004 -0.00009 -0.00012 1.87277 A3 1.91060 -0.00019 -0.00047 -0.00046 -0.00093 1.90967 A4 1.91228 -0.00003 0.00002 -0.00014 -0.00012 1.91216 A5 1.94429 -0.00013 -0.00031 -0.00007 -0.00037 1.94391 A6 1.90760 0.00023 0.00015 0.00047 0.00062 1.90822 A7 1.90931 -0.00024 -0.00095 0.00015 -0.00080 1.90851 A8 1.94141 -0.00022 -0.00049 -0.00090 -0.00139 1.94003 A9 1.91907 0.00065 0.00160 0.00103 0.00262 1.92170 A10 1.94135 -0.00021 -0.00079 -0.00015 -0.00094 1.94040 A11 1.92088 0.00031 0.00098 0.00060 0.00158 1.92246 A12 1.83072 -0.00027 -0.00025 -0.00071 -0.00096 1.82976 A13 2.19428 -0.00020 -0.00009 -0.00042 -0.00051 2.19377 A14 1.95012 0.00012 -0.00066 0.00043 -0.00024 1.94988 A15 2.13878 0.00008 0.00075 -0.00001 0.00074 2.13953 A16 2.03637 0.00065 0.00061 0.00184 0.00245 2.03882 D1 0.98928 0.00002 -0.00179 -0.00205 -0.00383 0.98545 D2 -2.15467 -0.00001 -0.00292 -0.00209 -0.00501 -2.15968 D3 3.11010 -0.00002 -0.00148 -0.00205 -0.00353 3.10657 D4 -0.03386 -0.00004 -0.00262 -0.00208 -0.00470 -0.03856 D5 -1.05741 0.00001 -0.00156 -0.00195 -0.00351 -1.06092 D6 2.08182 -0.00001 -0.00270 -0.00199 -0.00468 2.07714 D7 -1.04346 -0.00015 0.01118 -0.01511 -0.00394 -1.04740 D8 1.06097 0.00017 0.01164 -0.01389 -0.00224 1.05874 D9 -3.13241 -0.00007 0.01107 -0.01417 -0.00309 -3.13551 D10 -3.14075 0.00006 0.00063 0.00129 0.00193 -3.13882 D11 -0.00143 0.00004 -0.00046 0.00125 0.00079 -0.00064 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.011143 0.001800 NO RMS Displacement 0.003788 0.001200 NO Predicted change in Energy=-3.092684D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804842 -0.549058 0.021345 2 1 0 -2.340301 -0.538345 -0.928081 3 1 0 -1.683747 -1.572091 0.362813 4 1 0 -2.407933 0.006781 0.740132 5 6 0 1.919481 -0.129897 0.102768 6 1 0 2.121305 0.148490 -0.929442 7 1 0 2.019373 0.747176 0.738813 8 1 0 2.577414 -0.926748 0.428673 9 6 0 -0.479272 0.131821 -0.146217 10 8 0 -0.308225 1.282187 -0.554063 11 8 0 0.565087 -0.688532 0.219793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090065 0.000000 3 H 1.085293 1.779354 0.000000 4 H 1.090564 1.756323 1.777541 0.000000 5 C 3.748721 4.401729 3.889833 4.376234 0.000000 6 H 4.099415 4.514164 4.371356 4.829240 1.087975 7 H 4.101171 4.841266 4.385599 4.488789 1.088020 8 H 4.417322 5.116206 4.310256 5.081552 1.083542 9 C 1.499603 2.126938 2.147834 2.126260 2.425800 10 O 2.434012 2.753826 3.298428 2.776756 2.718103 11 O 2.382309 3.127531 2.420411 3.097267 1.469745 6 7 8 9 10 6 H 0.000000 7 H 1.775356 0.000000 8 H 1.791270 1.791541 0.000000 9 C 2.716012 2.721243 3.285483 0.000000 10 O 2.707175 2.715783 3.764583 1.232452 0.000000 11 O 2.107881 2.108456 2.037116 1.377544 2.290253 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 -1.807887 -0.541138 0.000233 2 1 0 -2.397159 -0.209508 -0.854764 3 1 0 -1.680899 -1.618323 -0.037261 4 1 0 -2.360942 -0.269823 0.900149 5 6 0 1.920169 -0.148064 0.000878 6 1 0 2.065662 0.468783 -0.883442 7 1 0 2.068356 0.458515 0.891883 8 1 0 2.585165 -1.003520 -0.005324 9 6 0 -0.485265 0.165600 -0.001641 10 8 0 -0.322768 1.387291 0.000041 11 8 0 0.567482 -0.722855 -0.001049 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0270514 4.0114030 2.9710389 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 178.9811057825 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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000155 0.000008 -0.000422 Ang= -0.05 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) = -268.373919478 A.U. after 8 cycles NFock= 8 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 0.000018716 0.000083163 -0.000013779 2 1 0.000004812 0.000036258 -0.000038633 3 1 0.000028077 0.000011201 -0.000000422 4 1 -0.000064660 -0.000020385 0.000046792 5 6 0.000016914 0.000226963 -0.000158599 6 1 0.000124380 0.000007870 0.000024459 7 1 0.000076177 -0.000049328 0.000014511 8 1 0.000019826 -0.000011764 0.000048894 9 6 -0.000343115 -0.000354663 0.000172011 10 8 0.000108397 0.000316996 -0.000172519 11 8 0.000010475 -0.000246310 0.000077286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354663 RMS 0.000135321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367538 RMS 0.000106916 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 16 17 18 19 20 21 22 23 DE= -3.58D-06 DEPred=-3.09D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 1.1406D+00 3.8736D-02 Trust test= 1.16D+00 RLast= 1.29D-02 DXMaxT set to 6.78D-01 ITU= 1 1 1 1 1 0 1 0 0 -1 0 0 0 0 1 1 1 1 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00105 0.00634 0.02238 0.04489 0.05939 Eigenvalues --- 0.07396 0.10284 0.10743 0.14164 0.15874 Eigenvalues --- 0.16080 0.16446 0.17170 0.19571 0.21375 Eigenvalues --- 0.25937 0.29389 0.33598 0.34221 0.34351 Eigenvalues --- 0.34948 0.35100 0.35141 0.35876 0.36645 Eigenvalues --- 0.57228 0.91322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 RFO step: Lambda=-6.45970231D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41859 -0.46324 -0.10371 0.14837 Iteration 1 RMS(Cart)= 0.00269384 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05992 0.00003 0.00004 0.00003 0.00007 2.05999 R2 2.05091 -0.00001 0.00006 -0.00006 -0.00001 2.05090 R3 2.06087 0.00006 0.00014 0.00001 0.00015 2.06102 R4 2.83384 -0.00004 -0.00002 -0.00020 -0.00022 2.83362 R5 2.05597 0.00000 0.00006 -0.00004 0.00002 2.05599 R6 2.05606 -0.00002 -0.00015 0.00005 -0.00010 2.05596 R7 2.04760 0.00003 0.00016 -0.00001 0.00016 2.04775 R8 2.77742 0.00029 0.00040 0.00015 0.00055 2.77796 R9 2.32900 0.00037 0.00035 0.00007 0.00042 2.32941 R10 2.60318 0.00023 -0.00002 0.00046 0.00044 2.60362 A1 1.91571 0.00004 0.00024 0.00005 0.00029 1.91599 A2 1.87277 -0.00001 0.00021 -0.00013 0.00008 1.87285 A3 1.90967 -0.00006 -0.00033 -0.00019 -0.00052 1.90915 A4 1.91216 -0.00002 -0.00025 0.00007 -0.00018 1.91198 A5 1.94391 -0.00005 -0.00042 0.00006 -0.00036 1.94356 A6 1.90822 0.00010 0.00057 0.00014 0.00072 1.90894 A7 1.90851 -0.00004 -0.00043 0.00039 -0.00004 1.90847 A8 1.94003 -0.00006 -0.00041 0.00002 -0.00040 1.93963 A9 1.92170 0.00020 0.00123 -0.00011 0.00111 1.92281 A10 1.94040 -0.00010 -0.00029 -0.00053 -0.00081 1.93959 A11 1.92246 0.00007 0.00015 0.00044 0.00059 1.92304 A12 1.82976 -0.00007 -0.00020 -0.00022 -0.00042 1.82934 A13 2.19377 -0.00002 -0.00027 0.00018 -0.00008 2.19369 A14 1.94988 0.00016 0.00051 -0.00004 0.00047 1.95035 A15 2.13953 -0.00014 -0.00025 -0.00014 -0.00039 2.13914 A16 2.03882 -0.00001 0.00027 -0.00037 -0.00010 2.03872 D1 0.98545 -0.00001 -0.00129 -0.00153 -0.00282 0.98263 D2 -2.15968 0.00002 -0.00022 -0.00202 -0.00224 -2.16192 D3 3.10657 -0.00004 -0.00149 -0.00156 -0.00305 3.10353 D4 -0.03856 -0.00001 -0.00042 -0.00205 -0.00247 -0.04103 D5 -1.06092 -0.00003 -0.00168 -0.00134 -0.00303 -1.06394 D6 2.07714 0.00000 -0.00062 -0.00183 -0.00245 2.07469 D7 -1.04740 -0.00005 -0.00487 -0.00021 -0.00507 -1.05247 D8 1.05874 0.00007 -0.00452 0.00049 -0.00403 1.05471 D9 -3.13551 -0.00005 -0.00489 -0.00004 -0.00493 -3.14044 D10 -3.13882 0.00001 0.00039 0.00072 0.00110 -3.13772 D11 -0.00064 0.00004 0.00141 0.00025 0.00166 0.00101 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.006641 0.001800 NO RMS Displacement 0.002694 0.001200 NO Predicted change in Energy=-6.596874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805280 -0.548975 0.021544 2 1 0 -2.341723 -0.535185 -0.927329 3 1 0 -1.683934 -1.572988 0.359959 4 1 0 -2.407494 0.004787 0.742786 5 6 0 1.919595 -0.129681 0.102460 6 1 0 2.124277 0.145889 -0.929953 7 1 0 2.018451 0.748952 0.736416 8 1 0 2.577268 -0.925287 0.432187 9 6 0 -0.479631 0.131447 -0.146208 10 8 0 -0.308374 1.282018 -0.554057 11 8 0 0.565185 -0.689193 0.218728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090101 0.000000 3 H 1.085289 1.779559 0.000000 4 H 1.090644 1.756468 1.777489 0.000000 5 C 3.749273 4.402696 3.890355 4.376277 0.000000 6 H 4.102390 4.517635 4.372743 4.832692 1.087985 7 H 4.100801 4.840265 4.386431 4.488074 1.087965 8 H 4.417801 5.118294 4.310751 5.080291 1.083624 9 C 1.499486 2.126483 2.147475 2.126736 2.426172 10 O 2.434046 2.752465 3.298280 2.778386 2.718042 11 O 2.382781 3.128462 2.420656 3.097267 1.470034 6 7 8 9 10 6 H 0.000000 7 H 1.775294 0.000000 8 H 1.791102 1.791063 0.000000 9 C 2.719339 2.720432 3.285705 0.000000 10 O 2.711065 2.713594 3.764545 1.232673 0.000000 11 O 2.108933 2.109086 2.037102 1.377777 2.290409 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 -1.808260 -0.540865 0.000492 2 1 0 -2.398260 -0.206632 -0.853034 3 1 0 -1.681315 -1.617944 -0.040003 4 1 0 -2.360452 -0.272121 0.901805 5 6 0 1.920360 -0.147876 0.001245 6 1 0 2.068872 0.466244 -0.884482 7 1 0 2.067323 0.461020 0.890804 8 1 0 2.585246 -1.003542 -0.000666 9 6 0 -0.485503 0.165371 -0.001619 10 8 0 -0.322667 1.387240 -0.000070 11 8 0 0.567542 -0.723091 -0.001822 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0276015 4.0100733 2.9703638 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 178.9613447052 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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000030 0.000032 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) = -268.373920455 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 0.000018768 0.000019802 -0.000029119 2 1 -0.000009472 0.000011974 0.000006374 3 1 -0.000008422 -0.000008792 -0.000007180 4 1 0.000001792 -0.000012979 0.000013212 5 6 0.000094578 0.000052731 -0.000049796 6 1 -0.000011921 -0.000017619 0.000007519 7 1 -0.000026465 -0.000003409 0.000022290 8 1 -0.000009982 -0.000011626 0.000004955 9 6 -0.000091353 -0.000033279 0.000030166 10 8 0.000036852 0.000052313 -0.000038243 11 8 0.000005626 -0.000049116 0.000039823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094578 RMS 0.000034176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066123 RMS 0.000023664 Search for a local minimum. Step number 24 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 16 17 18 19 20 21 22 23 24 DE= -9.77D-07 DEPred=-6.60D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.09D-02 DXMaxT set to 6.78D-01 ITU= 0 1 1 1 1 1 0 1 0 0 -1 0 0 0 0 1 1 1 1 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00108 0.00476 0.02238 0.04390 0.05880 Eigenvalues --- 0.07396 0.10299 0.10802 0.14641 0.15973 Eigenvalues --- 0.16104 0.16560 0.17424 0.20424 0.22482 Eigenvalues --- 0.25753 0.27283 0.33571 0.33765 0.34476 Eigenvalues --- 0.34969 0.35030 0.35247 0.35920 0.36674 Eigenvalues --- 0.56424 0.85000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.45410623D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28163 -0.27711 -0.06548 0.07147 -0.01050 Iteration 1 RMS(Cart)= 0.00160806 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05999 0.00000 0.00002 -0.00003 -0.00001 2.05998 R2 2.05090 0.00001 0.00000 0.00001 0.00001 2.05091 R3 2.06102 0.00000 0.00003 0.00002 0.00004 2.06106 R4 2.83362 -0.00001 -0.00003 -0.00005 -0.00008 2.83354 R5 2.05599 -0.00001 0.00000 -0.00004 -0.00003 2.05596 R6 2.05596 0.00001 0.00000 -0.00001 -0.00002 2.05594 R7 2.04775 0.00000 0.00003 0.00001 0.00004 2.04779 R8 2.77796 0.00005 0.00015 0.00012 0.00027 2.77823 R9 2.32941 0.00007 0.00012 -0.00002 0.00010 2.32952 R10 2.60362 0.00006 0.00014 0.00010 0.00025 2.60387 A1 1.91599 -0.00001 0.00003 0.00006 0.00009 1.91608 A2 1.87285 0.00000 0.00000 0.00003 0.00003 1.87288 A3 1.90915 0.00001 -0.00011 0.00003 -0.00008 1.90907 A4 1.91198 -0.00001 -0.00004 -0.00014 -0.00017 1.91181 A5 1.94356 0.00001 -0.00005 0.00000 -0.00005 1.94351 A6 1.90894 0.00000 0.00016 0.00003 0.00019 1.90913 A7 1.90847 0.00003 0.00009 0.00006 0.00015 1.90862 A8 1.93963 0.00001 -0.00008 0.00002 -0.00007 1.93956 A9 1.92281 -0.00001 0.00015 0.00007 0.00022 1.92303 A10 1.93959 0.00002 -0.00016 0.00006 -0.00010 1.93949 A11 1.92304 -0.00004 0.00012 -0.00014 -0.00002 1.92303 A12 1.82934 -0.00001 -0.00012 -0.00009 -0.00020 1.82913 A13 2.19369 0.00001 -0.00001 0.00003 0.00002 2.19371 A14 1.95035 0.00003 0.00014 -0.00002 0.00012 1.95047 A15 2.13914 -0.00004 -0.00013 -0.00001 -0.00014 2.13900 A16 2.03872 -0.00004 -0.00001 0.00000 -0.00001 2.03871 D1 0.98263 -0.00002 -0.00066 -0.00166 -0.00231 0.98032 D2 -2.16192 -0.00001 -0.00053 -0.00190 -0.00242 -2.16435 D3 3.10353 -0.00001 -0.00072 -0.00157 -0.00229 3.10124 D4 -0.04103 -0.00001 -0.00059 -0.00181 -0.00240 -0.04343 D5 -1.06394 -0.00002 -0.00069 -0.00172 -0.00241 -1.06635 D6 2.07469 -0.00001 -0.00056 -0.00196 -0.00252 2.07217 D7 -1.05247 0.00000 -0.00230 0.00046 -0.00184 -1.05431 D8 1.05471 0.00000 -0.00201 0.00049 -0.00151 1.05320 D9 -3.14044 -0.00001 -0.00221 0.00045 -0.00176 3.14099 D10 -3.13772 0.00000 0.00029 -0.00003 0.00027 -3.13746 D11 0.00101 0.00000 0.00042 -0.00026 0.00016 0.00117 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003871 0.001800 NO RMS Displacement 0.001608 0.001200 NO Predicted change in Energy=-1.211250D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805397 -0.548960 0.021521 2 1 0 -2.342835 -0.533171 -0.926752 3 1 0 -1.683972 -1.573637 0.357911 4 1 0 -2.406736 0.003480 0.744540 5 6 0 1.919716 -0.129554 0.102480 6 1 0 2.125356 0.144310 -0.930179 7 1 0 2.017923 0.750028 0.735204 8 1 0 2.577181 -0.924570 0.434099 9 6 0 -0.479742 0.131300 -0.146446 10 8 0 -0.308384 1.281832 -0.554526 11 8 0 0.565230 -0.689274 0.218684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090097 0.000000 3 H 1.085296 1.779615 0.000000 4 H 1.090667 1.756501 1.777405 0.000000 5 C 3.749523 4.403586 3.890654 4.375858 0.000000 6 H 4.103313 4.519261 4.372814 4.833671 1.087968 7 H 4.100547 4.839929 4.387003 4.487208 1.087956 8 H 4.417951 5.119733 4.310976 5.079083 1.083643 9 C 1.499442 2.126385 2.147407 2.126852 2.426398 10 O 2.434065 2.751686 3.298255 2.779359 2.718106 11 O 2.382947 3.129415 2.420825 3.096614 1.470178 6 7 8 9 10 6 H 0.000000 7 H 1.775370 0.000000 8 H 1.791063 1.791009 0.000000 9 C 2.720467 2.720012 3.285829 0.000000 10 O 2.712593 2.712550 3.764582 1.232727 0.000000 11 O 2.109204 2.109194 2.037085 1.377908 2.290484 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 -1.808375 -0.540801 0.000533 2 1 0 -2.399330 -0.204668 -0.851580 3 1 0 -1.681501 -1.617801 -0.042379 4 1 0 -2.359572 -0.274125 0.903097 5 6 0 1.920496 -0.147801 0.001322 6 1 0 2.069909 0.465036 -0.885120 7 1 0 2.066797 0.462168 0.890244 8 1 0 2.585272 -1.003578 0.001153 9 6 0 -0.485611 0.165328 -0.001698 10 8 0 -0.322662 1.387237 -0.000071 11 8 0 0.567583 -0.723160 -0.001973 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0275537 4.0095254 2.9700659 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 178.9531073764 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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 -0.000004 0.000005 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) = -268.373920665 A.U. after 7 cycles NFock= 7 Conv=0.46D-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 0.000011681 -0.000011136 -0.000033272 2 1 -0.000011272 0.000011505 0.000014850 3 1 -0.000011002 -0.000009694 -0.000009329 4 1 0.000016957 -0.000006201 0.000007434 5 6 0.000055925 -0.000003165 0.000007373 6 1 -0.000039538 -0.000013127 -0.000003341 7 1 -0.000033216 0.000006029 0.000011249 8 1 -0.000010131 -0.000005680 -0.000005508 9 6 0.000023407 0.000037029 0.000019095 10 8 0.000012674 -0.000020351 -0.000012851 11 8 -0.000015484 0.000014792 0.000004300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055925 RMS 0.000019386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066867 RMS 0.000021939 Search for a local minimum. Step number 25 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 16 17 18 19 20 21 22 23 24 25 DE= -2.10D-07 DEPred=-1.21D-07 R= 1.73D+00 Trust test= 1.73D+00 RLast= 6.61D-03 DXMaxT set to 6.78D-01 ITU= 0 0 1 1 1 1 1 0 1 0 0 -1 0 0 0 0 1 1 1 1 ITU= -1 1 1 1 0 Eigenvalues --- 0.00107 0.00144 0.02246 0.04451 0.05910 Eigenvalues --- 0.07392 0.10350 0.11112 0.14182 0.15790 Eigenvalues --- 0.16121 0.16561 0.17930 0.20711 0.21573 Eigenvalues --- 0.23542 0.29821 0.33674 0.34034 0.34443 Eigenvalues --- 0.34988 0.35058 0.35207 0.35883 0.37722 Eigenvalues --- 0.67848 1.02268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.88355079D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.94075 -0.75831 -0.19326 -0.00612 0.01693 Iteration 1 RMS(Cart)= 0.00365132 RMS(Int)= 0.00000850 Iteration 2 RMS(Cart)= 0.00000888 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05998 -0.00001 0.00000 -0.00004 -0.00003 2.05995 R2 2.05091 0.00001 0.00002 -0.00001 0.00001 2.05092 R3 2.06106 -0.00001 0.00006 0.00005 0.00011 2.06117 R4 2.83354 0.00000 -0.00012 -0.00007 -0.00019 2.83335 R5 2.05596 -0.00001 -0.00003 -0.00004 -0.00007 2.05589 R6 2.05594 0.00001 -0.00003 -0.00002 -0.00004 2.05589 R7 2.04779 -0.00001 0.00006 0.00000 0.00006 2.04785 R8 2.77823 -0.00003 0.00037 0.00014 0.00051 2.77874 R9 2.32952 -0.00001 0.00019 -0.00003 0.00016 2.32968 R10 2.60387 -0.00003 0.00032 0.00011 0.00043 2.60429 A1 1.91608 -0.00001 0.00011 0.00017 0.00028 1.91635 A2 1.87288 0.00000 0.00004 -0.00001 0.00003 1.87291 A3 1.90907 0.00002 -0.00015 0.00000 -0.00015 1.90892 A4 1.91181 0.00000 -0.00019 -0.00019 -0.00039 1.91142 A5 1.94351 0.00002 -0.00010 0.00001 -0.00009 1.94342 A6 1.90913 -0.00002 0.00030 0.00003 0.00032 1.90945 A7 1.90862 0.00003 0.00017 0.00011 0.00029 1.90891 A8 1.93956 0.00002 -0.00011 0.00002 -0.00009 1.93947 A9 1.92303 -0.00006 0.00034 -0.00004 0.00030 1.92333 A10 1.93949 0.00003 -0.00021 0.00000 -0.00021 1.93928 A11 1.92303 -0.00004 0.00005 -0.00001 0.00004 1.92307 A12 1.82913 0.00001 -0.00025 -0.00009 -0.00034 1.82879 A13 2.19371 0.00002 0.00001 0.00003 0.00004 2.19375 A14 1.95047 -0.00001 0.00022 -0.00007 0.00014 1.95062 A15 2.13900 -0.00001 -0.00023 0.00005 -0.00018 2.13882 A16 2.03871 -0.00007 -0.00007 -0.00002 -0.00009 2.03863 D1 0.98032 -0.00002 -0.00260 -0.00379 -0.00640 0.97392 D2 -2.16435 -0.00002 -0.00257 -0.00417 -0.00673 -2.17108 D3 3.10124 -0.00001 -0.00263 -0.00358 -0.00621 3.09503 D4 -0.04343 -0.00001 -0.00259 -0.00395 -0.00654 -0.04997 D5 -1.06635 -0.00002 -0.00274 -0.00380 -0.00653 -1.07289 D6 2.07217 -0.00001 -0.00270 -0.00417 -0.00687 2.06530 D7 -1.05431 0.00001 -0.00290 0.00028 -0.00262 -1.05694 D8 1.05320 -0.00002 -0.00243 0.00038 -0.00205 1.05115 D9 3.14099 0.00001 -0.00280 0.00033 -0.00247 3.13852 D10 -3.13746 0.00000 0.00042 0.00044 0.00086 -3.13660 D11 0.00117 0.00000 0.00045 0.00008 0.00053 0.00171 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.009101 0.001800 NO RMS Displacement 0.003651 0.001200 NO Predicted change in Energy=-2.620260D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805560 -0.548933 0.021467 2 1 0 -2.345715 -0.528355 -0.925147 3 1 0 -1.683965 -1.575145 0.353102 4 1 0 -2.404445 0.000536 0.748860 5 6 0 1.919874 -0.129217 0.102846 6 1 0 2.127171 0.141461 -0.930282 7 1 0 2.016936 0.752128 0.733249 8 1 0 2.576990 -0.923105 0.437947 9 6 0 -0.479887 0.130835 -0.147469 10 8 0 -0.308309 1.280919 -0.556971 11 8 0 0.565251 -0.689340 0.218932 --------------------------------------------------------------------- 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 1.090725 1.756552 1.777213 0.000000 5 C 3.749886 4.405830 3.891143 4.374233 0.000000 6 H 4.104735 4.522764 4.372479 4.834762 1.087931 7 H 4.100106 4.839694 4.388322 4.484835 1.087933 8 H 4.418167 5.123171 4.311391 5.075872 1.083675 9 C 1.499344 2.126177 2.147264 2.127042 2.426755 10 O 2.434072 2.749555 3.298145 2.781791 2.718206 11 O 2.383160 3.131862 2.421080 3.094487 1.470448 6 7 8 9 10 6 H 0.000000 7 H 1.775500 0.000000 8 H 1.791002 1.790884 0.000000 9 C 2.722070 2.719521 3.286031 0.000000 10 O 2.714643 2.711282 3.764642 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 -1.808523 -0.540702 0.000682 2 1 0 -2.402233 -0.199423 -0.847438 3 1 0 -1.681815 -1.617444 -0.048804 4 1 0 -2.356825 -0.279586 0.906697 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 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0272504 4.0087262 2.9696131 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 178.9398620440 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-20108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000242 -0.000036 0.000004 Ang= -0.03 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) = -268.373921054 A.U. after 7 cycles NFock= 7 Conv=0.92D-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 -0.000017821 -0.000058835 -0.000050658 2 1 -0.000014739 0.000008217 0.000032365 3 1 -0.000017264 -0.000014749 -0.000011429 4 1 0.000044486 0.000001954 -0.000000249 5 6 -0.000012866 -0.000117109 0.000093183 6 1 -0.000078466 -0.000002004 -0.000022940 7 1 -0.000053052 0.000027447 -0.000004151 8 1 -0.000011233 0.000002148 -0.000024125 9 6 0.000211184 0.000142942 0.000003341 10 8 -0.000018892 -0.000138918 0.000031660 11 8 -0.000031337 0.000148907 -0.000046997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211184 RMS 0.000068516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183601 RMS 0.000062332 Search for a local minimum. Step number 26 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 16 17 18 19 20 21 22 23 24 25 26 DE= -3.89D-07 DEPred=-2.62D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.66D-02 DXMaxT set to 6.78D-01 ITU= 0 0 0 1 1 1 1 1 0 1 0 0 -1 0 0 0 0 1 1 1 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00051 0.00110 0.02258 0.04444 0.05944 Eigenvalues --- 0.07395 0.10382 0.11311 0.14215 0.15644 Eigenvalues --- 0.16143 0.16638 0.17535 0.19548 0.21482 Eigenvalues --- 0.24261 0.30077 0.33748 0.34381 0.34514 Eigenvalues --- 0.34970 0.35096 0.35211 0.35914 0.36963 Eigenvalues --- 0.70874 1.33387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.63495206D-07. DidBck=T Rises=F RFO-DIIS coefs: -2.05105 7.77361 -4.25899 -0.59439 0.13081 Iteration 1 RMS(Cart)= 0.00020366 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05995 -0.00002 0.00010 -0.00007 0.00003 2.05998 R2 2.05092 0.00001 0.00006 -0.00004 0.00002 2.05094 R3 2.06117 -0.00002 -0.00009 0.00010 0.00000 2.06117 R4 2.83335 0.00003 0.00003 -0.00026 -0.00023 2.83312 R5 2.05589 0.00001 0.00003 -0.00014 -0.00011 2.05578 R6 2.05589 0.00002 0.00003 -0.00003 0.00000 2.05589 R7 2.04785 -0.00002 0.00005 0.00000 0.00005 2.04790 R8 2.77874 -0.00018 0.00005 0.00038 0.00043 2.77918 R9 2.32968 -0.00014 0.00024 -0.00008 0.00015 2.32983 R10 2.60429 -0.00018 0.00006 0.00041 0.00047 2.60476 A1 1.91635 -0.00002 -0.00042 0.00035 -0.00008 1.91628 A2 1.87291 0.00000 0.00009 -0.00007 0.00002 1.87292 A3 1.90892 0.00004 -0.00003 -0.00007 -0.00010 1.90882 A4 1.91142 0.00001 0.00030 -0.00036 -0.00006 1.91135 A5 1.94342 0.00003 -0.00008 0.00005 -0.00004 1.94339 A6 1.90945 -0.00006 0.00016 0.00010 0.00026 1.90971 A7 1.90891 0.00003 -0.00006 0.00041 0.00035 1.90925 A8 1.93947 0.00004 -0.00003 0.00009 0.00005 1.93952 A9 1.92333 -0.00013 0.00031 -0.00028 0.00003 1.92336 A10 1.93928 0.00006 -0.00008 -0.00016 -0.00024 1.93903 A11 1.92307 -0.00005 -0.00013 0.00012 0.00000 1.92307 A12 1.82879 0.00005 0.00000 -0.00021 -0.00021 1.82858 A13 2.19375 0.00003 0.00001 0.00008 0.00009 2.19384 A14 1.95062 -0.00006 0.00038 -0.00028 0.00010 1.95072 A15 2.13882 0.00003 -0.00039 0.00020 -0.00019 2.13862 A16 2.03863 -0.00009 -0.00015 -0.00009 -0.00023 2.03839 D1 0.97392 -0.00003 0.00779 -0.00767 0.00012 0.97404 D2 -2.17108 -0.00003 0.00871 -0.00849 0.00023 -2.17086 D3 3.09503 0.00000 0.00718 -0.00725 -0.00007 3.09496 D4 -0.04997 0.00000 0.00810 -0.00807 0.00004 -0.04994 D5 -1.07289 -0.00002 0.00761 -0.00761 0.00000 -1.07288 D6 2.06530 -0.00002 0.00853 -0.00842 0.00011 2.06541 D7 -1.05694 0.00003 -0.00252 0.00211 -0.00041 -1.05735 D8 1.05115 -0.00005 -0.00248 0.00252 0.00003 1.05118 D9 3.13852 0.00002 -0.00264 0.00227 -0.00037 3.13815 D10 -3.13660 -0.00001 -0.00110 0.00128 0.00018 -3.13642 D11 0.00171 -0.00001 -0.00021 0.00049 0.00028 0.00199 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000595 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-6.104013D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0853 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0907 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4993 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0879 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0879 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0837 -DE/DX = 0.0 ! ! R8 R(5,11) 1.4704 -DE/DX = -0.0002 ! ! R9 R(9,10) 1.2328 -DE/DX = -0.0001 ! ! R10 R(9,11) 1.3781 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 109.799 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.3096 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.3732 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.5162 -DE/DX = 0.0 ! ! A5 A(3,1,9) 111.3499 -DE/DX = 0.0 ! ! A6 A(4,1,9) 109.4034 -DE/DX = -0.0001 ! ! A7 A(6,5,7) 109.3723 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.1234 -DE/DX = 0.0 ! ! A9 A(6,5,11) 110.1987 -DE/DX = -0.0001 ! ! A10 A(7,5,8) 111.1123 -DE/DX = 0.0001 ! ! A11 A(7,5,11) 110.1836 -DE/DX = -0.0001 ! ! A12 A(8,5,11) 104.7821 -DE/DX = 0.0 ! ! A13 A(1,9,10) 125.6926 -DE/DX = 0.0 ! ! A14 A(1,9,11) 111.762 -DE/DX = -0.0001 ! ! A15 A(10,9,11) 122.5451 -DE/DX = 0.0 ! ! A16 A(5,11,9) 116.8046 -DE/DX = -0.0001 ! ! D1 D(2,1,9,10) 55.8016 -DE/DX = 0.0 ! ! D2 D(2,1,9,11) -124.3938 -DE/DX = 0.0 ! ! D3 D(3,1,9,10) 177.3322 -DE/DX = 0.0 ! ! D4 D(3,1,9,11) -2.8632 -DE/DX = 0.0 ! ! D5 D(4,1,9,10) -61.4719 -DE/DX = 0.0 ! ! D6 D(4,1,9,11) 118.3328 -DE/DX = 0.0 ! ! D7 D(6,5,11,9) -60.5579 -DE/DX = 0.0 ! ! D8 D(7,5,11,9) 60.2264 -DE/DX = 0.0 ! ! D9 D(8,5,11,9) 179.8238 -DE/DX = 0.0 ! ! D10 D(1,9,11,5) -179.714 -DE/DX = 0.0 ! ! D11 D(10,9,11,5) 0.0978 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805560 -0.548933 0.021467 2 1 0 -2.345715 -0.528355 -0.925147 3 1 0 -1.683965 -1.575145 0.353102 4 1 0 -2.404445 0.000536 0.748860 5 6 0 1.919874 -0.129217 0.102846 6 1 0 2.127171 0.141461 -0.930282 7 1 0 2.016936 0.752128 0.733249 8 1 0 2.576990 -0.923105 0.437947 9 6 0 -0.479887 0.130835 -0.147469 10 8 0 -0.308309 1.280919 -0.556971 11 8 0 0.565251 -0.689340 0.218932 --------------------------------------------------------------------- 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 1.090725 1.756552 1.777213 0.000000 5 C 3.749886 4.405830 3.891143 4.374233 0.000000 6 H 4.104735 4.522764 4.372479 4.834762 1.087931 7 H 4.100106 4.839694 4.388322 4.484835 1.087933 8 H 4.418167 5.123171 4.311391 5.075872 1.083675 9 C 1.499344 2.126177 2.147264 2.127042 2.426755 10 O 2.434072 2.749555 3.298145 2.781791 2.718206 11 O 2.383160 3.131862 2.421080 3.094487 1.470448 6 7 8 9 10 6 H 0.000000 7 H 1.775500 0.000000 8 H 1.791002 1.790884 0.000000 9 C 2.722070 2.719521 3.286031 0.000000 10 O 2.714643 2.711282 3.764642 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 -1.808523 -0.540702 0.000682 2 1 0 -2.402233 -0.199423 -0.847438 3 1 0 -1.681815 -1.617444 -0.048804 4 1 0 -2.356825 -0.279586 0.906697 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 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0272504 4.0087262 2.9696131 ********************************************************************** 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 -- -19.17075 -19.11809 -10.31976 -10.23135 -10.18734 Alpha occ. eigenvalues -- -1.11122 -1.02692 -0.77957 -0.71546 -0.57201 Alpha occ. eigenvalues -- -0.50435 -0.49164 -0.47671 -0.44444 -0.42819 Alpha occ. eigenvalues -- -0.41122 -0.37748 -0.35854 -0.30655 -0.28035 Alpha virt. eigenvalues -- -0.01073 0.04608 0.05751 0.09826 0.09915 Alpha virt. eigenvalues -- 0.10984 0.11621 0.12210 0.19525 0.24565 Alpha virt. eigenvalues -- 0.26128 0.30527 0.31278 0.32228 0.37929 Alpha virt. eigenvalues -- 0.40679 0.45268 0.47138 0.49262 0.53459 Alpha virt. eigenvalues -- 0.56014 0.56163 0.56862 0.57513 0.59104 Alpha virt. eigenvalues -- 0.61776 0.68139 0.77022 0.80058 0.84523 Alpha virt. eigenvalues -- 0.85706 0.95145 0.96141 1.03249 1.13862 Alpha virt. eigenvalues -- 1.55733 1.58748 2.18855 2.19841 2.21203 Alpha virt. eigenvalues -- 2.22507 2.23531 2.24474 2.52194 2.66745 Alpha virt. eigenvalues -- 2.76111 2.82664 2.84314 2.89217 2.91841 Alpha virt. eigenvalues -- 2.96661 3.06189 4.78582 4.79213 4.87003 Alpha virt. eigenvalues -- 4.90304 4.92511 5.06787 23.25970 23.33928 Alpha virt. eigenvalues -- 23.47980 49.80697 49.87087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.563954 0.370063 0.334761 0.370103 0.010029 -0.000221 2 H 0.370063 0.487327 -0.021680 -0.021771 -0.000462 0.000133 3 H 0.334761 -0.021680 0.503740 -0.021238 -0.000157 0.000065 4 H 0.370103 -0.021771 -0.021238 0.486302 -0.000460 -0.000057 5 C 0.010029 -0.000462 -0.000157 -0.000460 5.039925 0.373919 6 H -0.000221 0.000133 0.000065 -0.000057 0.373919 0.527672 7 H -0.000253 -0.000059 0.000094 0.000127 0.373799 -0.036735 8 H -0.000076 0.000012 -0.000270 0.000013 0.371998 -0.030192 9 C 0.167890 -0.038455 -0.027069 -0.037549 -0.047309 -0.006522 10 O -0.097002 0.003153 0.004753 0.002549 0.005952 0.007734 11 O -0.124425 0.003405 0.015613 0.003022 0.148809 -0.033861 7 8 9 10 11 1 C -0.000253 -0.000076 0.167890 -0.097002 -0.124425 2 H -0.000059 0.000012 -0.038455 0.003153 0.003405 3 H 0.000094 -0.000270 -0.027069 0.004753 0.015613 4 H 0.000127 0.000013 -0.037549 0.002549 0.003022 5 C 0.373799 0.371998 -0.047309 0.005952 0.148809 6 H -0.036735 -0.030192 -0.006522 0.007734 -0.033861 7 H 0.527875 -0.030218 -0.006422 0.007866 -0.034049 8 H -0.030218 0.514872 0.006611 0.000788 -0.027322 9 C -0.006422 0.006611 4.780632 0.532306 0.190533 10 O 0.007866 0.000788 0.532306 8.031103 -0.111405 11 O -0.034049 -0.027322 0.190533 -0.111405 8.434881 Mulliken charges: 1 1 C -0.594824 2 H 0.218333 3 H 0.211389 4 H 0.218960 5 C -0.276044 6 H 0.198066 7 H 0.197977 8 H 0.193785 9 C 0.485355 10 O -0.387795 11 O -0.465201 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053858 5 C 0.313783 9 C 0.485355 10 O -0.387795 11 O -0.465201 Electronic spatial extent (au): = 440.8356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4122 Y= -1.6867 Z= 0.0174 Tot= 1.7364 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1374 YY= -36.4362 ZZ= -29.4970 XY= 1.7028 XZ= -0.0170 YZ= -0.0154 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5528 YY= -6.7460 ZZ= 0.1932 XY= 1.7028 XZ= -0.0170 YZ= -0.0154 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0481 YYY= -5.9522 ZZZ= 0.1246 XYY= 2.1372 XXY= -1.7237 XXZ= 0.0299 XZZ= -0.1845 YZZ= 1.7703 YYZ= -0.0653 XYZ= 0.0491 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -359.1296 YYYY= -148.3544 ZZZZ= -40.2086 XXXY= -7.3220 XXXZ= 0.0494 YYYX= 1.0736 YYYZ= 0.1743 ZZZX= -0.2904 ZZZY= -0.0760 XXYY= -86.0116 XXZZ= -67.1013 YYZZ= -30.6181 XXYZ= -0.2313 YYXZ= 0.1128 ZZXY= -0.0518 N-N= 1.789398620440D+02 E-N=-9.868472804917D+02 KE= 2.675948594023D+02 1\1\GINC-ODYSSEY\FOpt\RB3LYP\6-311G\C3H6O2\VVV900\05-Sep-2014\0\\# opt freq rb3lyp/6-311g\\Title Card Required\\0,1\C,-1.8055599011,-0.54893 30804,0.0214671112\H,-2.3457154711,-0.5283551125,-0.9251472377\H,-1.68 39651254,-1.5751445464,0.3531022144\H,-2.4044452333,0.0005361146,0.748 860196\C,1.9198744501,-0.129217358,0.1028461839\H,2.1271713149,0.14146 11999,-0.9302820612\H,2.0169357386,0.7521275022,0.7332491153\H,2.57698 96807,-0.923104843,0.4379472913\C,-0.4798874229,0.1308352386,-0.147469 2599\O,-0.3083089323,1.2809186583,-0.5569711519\O,0.5652513218,-0.6893 395633,0.2189319685\\Version=ES64L-G09RevD.01\State=1-A\HF=-268.373921 1\RMSD=9.160e-09\RMSF=6.852e-05\Dipole=0.1566874,-0.6184692,0.2442498\ Quadrupole=4.8747104,-4.3783106,-0.4963998,1.2114949,-0.1605701,1.7249 228\PG=C01 [X(C3H6O2)]\\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 3 minutes 16.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Sep 5 16:04:25 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-20108.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8055599011,-0.5489330804,0.0214671112 H,0,-2.3457154711,-0.5283551125,-0.9251472377 H,0,-1.6839651254,-1.5751445464,0.3531022144 H,0,-2.4044452333,0.0005361146,0.748860196 C,0,1.9198744501,-0.129217358,0.1028461839 H,0,2.1271713149,0.1414611999,-0.9302820612 H,0,2.0169357386,0.7521275022,0.7332491153 H,0,2.5769896807,-0.923104843,0.4379472913 C,0,-0.4798874229,0.1308352386,-0.1474692599 O,0,-0.3083089323,1.2809186583,-0.5569711519 O,0,0.5652513218,-0.6893395633,0.2189319685 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0853 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0907 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4993 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0879 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0879 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0837 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.4704 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.2328 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.3781 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.799 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.3096 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.3732 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.5162 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 111.3499 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 109.4034 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.3723 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 111.1234 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 110.1987 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 111.1123 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 110.1836 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 104.7821 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 125.6926 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 111.762 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 122.5451 calculate D2E/DX2 analytically ! ! A16 A(5,11,9) 116.8046 calculate D2E/DX2 analytically ! ! D1 D(2,1,9,10) 55.8016 calculate D2E/DX2 analytically ! ! D2 D(2,1,9,11) -124.3938 calculate D2E/DX2 analytically ! ! D3 D(3,1,9,10) 177.3322 calculate D2E/DX2 analytically ! ! D4 D(3,1,9,11) -2.8632 calculate D2E/DX2 analytically ! ! D5 D(4,1,9,10) -61.4719 calculate D2E/DX2 analytically ! ! D6 D(4,1,9,11) 118.3328 calculate D2E/DX2 analytically ! ! D7 D(6,5,11,9) -60.5579 calculate D2E/DX2 analytically ! ! D8 D(7,5,11,9) 60.2264 calculate D2E/DX2 analytically ! ! D9 D(8,5,11,9) 179.8238 calculate D2E/DX2 analytically ! ! D10 D(1,9,11,5) -179.714 calculate D2E/DX2 analytically ! ! D11 D(10,9,11,5) 0.0978 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 -1.805560 -0.548933 0.021467 2 1 0 -2.345715 -0.528355 -0.925147 3 1 0 -1.683965 -1.575145 0.353102 4 1 0 -2.404445 0.000536 0.748860 5 6 0 1.919874 -0.129217 0.102846 6 1 0 2.127171 0.141461 -0.930282 7 1 0 2.016936 0.752128 0.733249 8 1 0 2.576990 -0.923105 0.437947 9 6 0 -0.479887 0.130835 -0.147469 10 8 0 -0.308309 1.280919 -0.556971 11 8 0 0.565251 -0.689340 0.218932 --------------------------------------------------------------------- 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 1.090725 1.756552 1.777213 0.000000 5 C 3.749886 4.405830 3.891143 4.374233 0.000000 6 H 4.104735 4.522764 4.372479 4.834762 1.087931 7 H 4.100106 4.839694 4.388322 4.484835 1.087933 8 H 4.418167 5.123171 4.311391 5.075872 1.083675 9 C 1.499344 2.126177 2.147264 2.127042 2.426755 10 O 2.434072 2.749555 3.298145 2.781791 2.718206 11 O 2.383160 3.131862 2.421080 3.094487 1.470448 6 7 8 9 10 6 H 0.000000 7 H 1.775500 0.000000 8 H 1.791002 1.790884 0.000000 9 C 2.722070 2.719521 3.286031 0.000000 10 O 2.714643 2.711282 3.764642 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 -1.808523 -0.540702 0.000682 2 1 0 -2.402233 -0.199423 -0.847438 3 1 0 -1.681815 -1.617444 -0.048804 4 1 0 -2.356825 -0.279586 0.906697 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 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0272504 4.0087262 2.9696131 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 178.9398620440 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-20108.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) = -268.373921054 A.U. after 1 cycles NFock= 1 Conv=0.46D-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=6982327. 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= 3.43D+01 3.31D+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= 1.66D+01 1.35D+00. 33 vectors produced by pass 2 Test12= 3.50D-15 2.78D-09 XBig12= 6.80D-02 5.23D-02. 33 vectors produced by pass 3 Test12= 3.50D-15 2.78D-09 XBig12= 1.18D-04 2.04D-03. 33 vectors produced by pass 4 Test12= 3.50D-15 2.78D-09 XBig12= 1.74D-07 7.36D-05. 13 vectors produced by pass 5 Test12= 3.50D-15 2.78D-09 XBig12= 9.34D-11 1.68D-06. 3 vectors produced by pass 6 Test12= 3.50D-15 2.78D-09 XBig12= 5.35D-14 3.69D-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 38.91 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 -- -19.17075 -19.11809 -10.31976 -10.23135 -10.18734 Alpha occ. eigenvalues -- -1.11122 -1.02692 -0.77957 -0.71546 -0.57201 Alpha occ. eigenvalues -- -0.50435 -0.49164 -0.47671 -0.44444 -0.42819 Alpha occ. eigenvalues -- -0.41122 -0.37748 -0.35853 -0.30655 -0.28035 Alpha virt. eigenvalues -- -0.01073 0.04608 0.05751 0.09826 0.09915 Alpha virt. eigenvalues -- 0.10984 0.11621 0.12210 0.19525 0.24565 Alpha virt. eigenvalues -- 0.26128 0.30527 0.31278 0.32228 0.37929 Alpha virt. eigenvalues -- 0.40679 0.45268 0.47138 0.49262 0.53460 Alpha virt. eigenvalues -- 0.56014 0.56163 0.56862 0.57513 0.59104 Alpha virt. eigenvalues -- 0.61776 0.68139 0.77022 0.80058 0.84523 Alpha virt. eigenvalues -- 0.85706 0.95145 0.96141 1.03249 1.13862 Alpha virt. eigenvalues -- 1.55733 1.58748 2.18855 2.19841 2.21203 Alpha virt. eigenvalues -- 2.22507 2.23531 2.24474 2.52194 2.66745 Alpha virt. eigenvalues -- 2.76111 2.82664 2.84314 2.89217 2.91841 Alpha virt. eigenvalues -- 2.96661 3.06189 4.78582 4.79213 4.87003 Alpha virt. eigenvalues -- 4.90304 4.92511 5.06787 23.25970 23.33928 Alpha virt. eigenvalues -- 23.47980 49.80697 49.87087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.563954 0.370063 0.334762 0.370103 0.010029 -0.000221 2 H 0.370063 0.487327 -0.021680 -0.021771 -0.000462 0.000133 3 H 0.334762 -0.021680 0.503740 -0.021238 -0.000157 0.000065 4 H 0.370103 -0.021771 -0.021238 0.486302 -0.000460 -0.000057 5 C 0.010029 -0.000462 -0.000157 -0.000460 5.039924 0.373919 6 H -0.000221 0.000133 0.000065 -0.000057 0.373919 0.527672 7 H -0.000253 -0.000059 0.000094 0.000127 0.373799 -0.036735 8 H -0.000076 0.000012 -0.000270 0.000013 0.371998 -0.030192 9 C 0.167890 -0.038455 -0.027069 -0.037549 -0.047309 -0.006522 10 O -0.097002 0.003153 0.004753 0.002549 0.005952 0.007734 11 O -0.124425 0.003405 0.015613 0.003022 0.148809 -0.033861 7 8 9 10 11 1 C -0.000253 -0.000076 0.167890 -0.097002 -0.124425 2 H -0.000059 0.000012 -0.038455 0.003153 0.003405 3 H 0.000094 -0.000270 -0.027069 0.004753 0.015613 4 H 0.000127 0.000013 -0.037549 0.002549 0.003022 5 C 0.373799 0.371998 -0.047309 0.005952 0.148809 6 H -0.036735 -0.030192 -0.006522 0.007734 -0.033861 7 H 0.527875 -0.030219 -0.006422 0.007866 -0.034049 8 H -0.030219 0.514873 0.006611 0.000788 -0.027322 9 C -0.006422 0.006611 4.780632 0.532306 0.190533 10 O 0.007866 0.000788 0.532306 8.031103 -0.111405 11 O -0.034049 -0.027322 0.190533 -0.111405 8.434880 Mulliken charges: 1 1 C -0.594824 2 H 0.218333 3 H 0.211389 4 H 0.218960 5 C -0.276043 6 H 0.198066 7 H 0.197976 8 H 0.193784 9 C 0.485355 10 O -0.387795 11 O -0.465201 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053858 5 C 0.313783 9 C 0.485355 10 O -0.387795 11 O -0.465201 APT charges: 1 1 C -0.094426 2 H 0.033644 3 H 0.038289 4 H 0.033881 5 C 0.428343 6 H -0.012129 7 H -0.012020 8 H 0.011487 9 C 1.077754 10 O -0.689796 11 O -0.815026 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011387 5 C 0.415681 9 C 1.077754 10 O -0.689796 11 O -0.815026 Electronic spatial extent (au): = 440.8356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4122 Y= -1.6867 Z= 0.0174 Tot= 1.7364 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1374 YY= -36.4362 ZZ= -29.4970 XY= 1.7028 XZ= -0.0170 YZ= -0.0154 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5528 YY= -6.7460 ZZ= 0.1932 XY= 1.7028 XZ= -0.0170 YZ= -0.0154 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0481 YYY= -5.9522 ZZZ= 0.1246 XYY= 2.1372 XXY= -1.7237 XXZ= 0.0299 XZZ= -0.1845 YZZ= 1.7703 YYZ= -0.0653 XYZ= 0.0491 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -359.1298 YYYY= -148.3544 ZZZZ= -40.2087 XXXY= -7.3220 XXXZ= 0.0494 YYYX= 1.0736 YYYZ= 0.1743 ZZZX= -0.2904 ZZZY= -0.0760 XXYY= -86.0116 XXZZ= -67.1013 YYZZ= -30.6181 XXYZ= -0.2313 YYXZ= 0.1128 ZZXY= -0.0518 N-N= 1.789398620440D+02 E-N=-9.868472733153D+02 KE= 2.675948566671D+02 Exact polarizability: 47.968 -0.730 39.482 -0.040 -0.027 29.293 Approx polarizability: 53.791 -3.366 65.138 -0.072 -0.030 37.617 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 --- -64.6951 -10.2212 -0.0008 -0.0007 -0.0006 5.5452 Low frequencies --- 14.8648 97.8589 190.2976 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.4179962 5.9214046 24.7721229 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 -- -64.4734 97.8127 190.2938 Red. masses -- 1.0666 1.0645 3.1290 Frc consts -- 0.0026 0.0060 0.0668 IR Inten -- 2.2561 0.3400 10.7528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.17 2 1 0.25 -0.41 -0.36 0.00 -0.03 0.01 -0.11 -0.17 0.18 3 1 0.01 -0.02 0.51 0.00 0.00 0.06 0.00 -0.01 0.36 4 1 -0.27 0.45 -0.31 0.00 0.04 0.01 0.12 0.18 0.19 5 6 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.20 6 1 -0.01 0.00 -0.03 -0.18 0.47 0.32 0.33 0.04 0.28 7 1 0.01 0.00 -0.03 0.18 -0.47 0.32 -0.33 -0.04 0.28 8 1 0.00 0.00 -0.05 0.00 0.00 -0.54 0.00 0.00 0.41 9 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.09 10 8 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.03 11 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.29 4 5 6 A A A Frequencies -- 270.4693 420.5336 599.6202 Red. masses -- 3.2804 3.2736 3.1370 Frc consts -- 0.1414 0.3411 0.6645 IR Inten -- 15.0861 6.1733 8.5057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.11 0.00 -0.13 0.16 0.00 -0.02 -0.01 0.02 2 1 -0.02 0.24 0.01 0.00 0.42 0.01 0.44 0.25 -0.21 3 1 -0.32 0.08 0.00 -0.57 0.11 -0.01 0.02 0.01 -0.31 4 1 -0.03 0.22 0.00 -0.03 0.40 0.00 -0.51 -0.30 -0.21 5 6 -0.12 0.25 0.00 0.21 -0.01 0.00 0.01 0.00 0.00 6 1 -0.32 0.30 0.01 0.24 -0.03 -0.01 0.12 0.03 0.04 7 1 -0.32 0.30 -0.01 0.23 -0.03 0.01 -0.09 -0.03 0.04 8 1 0.13 0.44 0.00 0.16 -0.05 0.00 0.00 -0.01 0.06 9 6 0.02 -0.12 0.00 0.02 -0.11 0.00 -0.01 0.00 0.38 10 8 0.18 -0.14 0.00 -0.22 -0.09 0.00 0.01 0.00 -0.14 11 8 0.01 -0.13 0.00 0.15 0.00 0.00 0.00 0.01 -0.12 7 8 9 A A A Frequencies -- 631.8742 807.7632 986.7202 Red. masses -- 4.4615 4.4821 5.0439 Frc consts -- 1.0495 1.7230 2.8933 IR Inten -- 6.6100 20.4470 22.6448 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.16 0.00 0.16 0.02 0.00 0.17 0.16 0.00 2 1 0.40 0.27 0.00 0.27 0.28 0.02 0.08 -0.10 -0.03 3 1 0.19 0.15 -0.02 -0.24 -0.02 0.00 0.62 0.21 0.01 4 1 0.33 0.24 -0.02 0.24 0.27 -0.02 0.12 -0.09 0.03 5 6 -0.18 -0.04 0.00 -0.18 -0.03 0.00 0.30 0.16 0.00 6 1 -0.33 0.02 0.01 0.11 -0.10 0.00 0.30 0.05 -0.06 7 1 -0.34 0.01 -0.01 0.11 -0.10 0.00 0.30 0.06 0.06 8 1 0.07 0.16 0.00 -0.52 -0.29 0.00 -0.06 -0.12 0.00 9 6 0.14 0.00 0.02 0.05 -0.16 0.00 -0.17 -0.04 0.00 10 8 -0.23 0.05 -0.01 0.03 -0.21 0.00 0.00 -0.15 0.00 11 8 -0.01 -0.19 -0.01 -0.04 0.34 0.00 -0.31 -0.06 0.00 10 11 12 A A A Frequencies -- 1058.4753 1097.7890 1162.4492 Red. masses -- 1.9743 1.6423 1.2628 Frc consts -- 1.3033 1.1661 1.0054 IR Inten -- 57.3606 10.6718 0.5591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.17 0.00 0.00 0.00 0.16 0.00 0.00 0.01 2 1 -0.21 -0.36 -0.08 0.57 0.18 -0.19 0.04 0.02 -0.01 3 1 0.73 0.25 0.01 0.03 0.03 -0.35 0.00 0.00 -0.02 4 1 -0.15 -0.34 0.07 -0.59 -0.21 -0.16 -0.05 -0.02 -0.01 5 6 -0.09 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 0.13 6 1 0.00 -0.03 0.02 0.04 0.02 0.01 -0.58 -0.29 -0.17 7 1 0.01 -0.03 -0.02 -0.04 -0.02 0.01 0.58 0.30 -0.17 8 1 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.27 9 6 -0.08 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 -0.01 10 8 -0.02 -0.09 0.00 0.00 0.00 0.03 0.00 0.00 0.00 11 8 0.15 0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 1201.1971 1257.5514 1446.3125 Red. masses -- 1.4327 4.0643 1.2159 Frc consts -- 1.2179 3.7869 1.4986 IR Inten -- 10.1614 320.3465 33.6223 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.16 0.07 0.00 -0.13 -0.05 0.00 2 1 0.01 0.01 0.00 -0.25 -0.46 -0.14 0.46 0.28 -0.26 3 1 0.03 0.01 0.00 0.22 0.08 0.02 0.52 0.03 -0.02 4 1 0.02 0.01 0.00 -0.19 -0.46 0.12 0.47 0.26 0.25 5 6 0.07 -0.13 0.00 0.05 0.04 0.00 0.00 0.00 0.00 6 1 -0.42 0.13 0.09 -0.17 0.01 -0.04 -0.03 -0.01 -0.01 7 1 -0.43 0.13 -0.09 -0.17 0.01 0.04 -0.03 -0.01 0.01 8 1 0.67 0.34 0.00 -0.21 -0.14 0.00 -0.04 -0.03 0.00 9 6 -0.02 -0.01 0.00 0.44 -0.10 0.00 0.01 -0.01 0.00 10 8 0.01 -0.03 0.00 -0.06 0.02 0.00 0.00 0.01 0.00 11 8 -0.05 0.09 0.00 -0.15 0.04 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1481.7377 1515.5048 1517.1671 Red. masses -- 1.1730 1.0513 1.0785 Frc consts -- 1.5174 1.4226 1.4626 IR Inten -- 11.5908 8.3373 15.4645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 -0.06 0.00 2 1 0.07 -0.06 -0.08 -0.02 -0.06 -0.01 -0.34 0.30 0.36 3 1 -0.05 0.00 0.00 0.00 0.00 -0.11 0.45 0.02 -0.12 4 1 0.08 -0.06 0.07 0.01 0.07 -0.01 -0.32 0.46 -0.32 5 6 -0.09 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.01 0.00 6 1 0.52 -0.03 0.08 -0.39 0.24 0.07 0.07 -0.07 -0.03 7 1 0.52 -0.02 -0.08 0.39 -0.25 0.08 0.04 -0.05 0.03 8 1 0.48 0.41 0.00 0.00 0.00 0.73 0.07 0.07 -0.03 9 6 0.05 0.02 0.00 0.00 0.00 0.00 0.05 0.01 0.00 10 8 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 11 8 -0.05 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 1518.6316 1531.3761 1700.2980 Red. masses -- 1.0457 1.0514 9.2966 Frc consts -- 1.4208 1.4527 15.8352 IR Inten -- 16.4816 10.6282 198.4481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.05 0.00 -0.01 0.00 -0.05 -0.07 0.00 2 1 0.08 0.51 0.12 -0.03 0.04 0.03 0.11 0.02 -0.09 3 1 0.09 -0.03 0.71 0.06 0.00 0.00 -0.35 -0.10 0.02 4 1 -0.16 -0.40 -0.01 -0.03 0.04 -0.03 0.09 -0.02 0.08 5 6 0.00 0.00 -0.01 0.00 -0.06 0.00 0.02 0.01 0.00 6 1 -0.04 0.03 0.01 0.11 0.54 0.40 -0.17 0.07 -0.01 7 1 0.06 -0.05 0.02 0.12 0.53 -0.40 -0.17 0.07 0.01 8 1 0.01 0.01 0.10 -0.18 -0.17 0.00 -0.22 -0.17 0.00 9 6 0.01 0.00 -0.02 0.01 -0.01 0.00 0.17 0.69 0.00 10 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.06 -0.42 0.00 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 22 23 24 A A A Frequencies -- 3046.3896 3050.4204 3107.9788 Red. masses -- 1.0370 1.0294 1.0975 Frc consts -- 5.6702 5.6434 6.2461 IR Inten -- 2.5744 24.7529 7.5597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.09 2 1 0.32 -0.19 0.48 -0.01 0.00 -0.01 0.40 -0.24 0.55 3 1 -0.06 0.41 0.02 0.00 -0.01 0.00 -0.01 0.06 -0.02 4 1 0.33 -0.16 -0.56 -0.01 0.00 0.01 -0.35 0.17 0.56 5 6 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 -0.08 -0.35 0.53 0.00 0.00 -0.01 7 1 0.00 -0.01 -0.01 -0.07 -0.35 -0.53 0.00 0.00 -0.01 8 1 -0.01 0.01 0.00 -0.26 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 -- 3130.6530 3157.9429 3174.0453 Red. masses -- 1.1057 1.1003 1.1050 Frc consts -- 6.3847 6.4651 6.5593 IR Inten -- 25.0940 8.7973 15.7492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.09 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 -0.17 0.08 -0.25 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.11 0.90 0.04 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 -0.12 0.04 0.22 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 0.08 0.40 -0.57 0.00 0.00 0.00 0.04 0.15 -0.25 7 1 -0.08 -0.40 -0.57 0.00 0.00 0.00 0.04 0.15 0.25 8 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.55 0.72 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 -- 179.98366 450.20316 607.73614 X 0.99913 0.04159 -0.00005 Y -0.04159 0.99913 -0.00018 Z 0.00004 0.00018 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.48123 0.19239 0.14252 Rotational constants (GHZ): 10.02725 4.00873 2.96961 1 imaginary frequencies ignored. Zero-point vibrational energy 234234.8 (Joules/Mol) 55.98347 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 140.73 273.79 389.14 605.05 862.72 (Kelvin) 909.12 1162.19 1419.67 1522.91 1579.47 1672.50 1728.25 1809.33 2080.92 2131.89 2180.47 2182.86 2184.97 2203.31 2446.35 4383.07 4388.87 4471.68 4504.31 4543.57 4566.74 Zero-point correction= 0.089215 (Hartree/Particle) Thermal correction to Energy= 0.094665 Thermal correction to Enthalpy= 0.095609 Thermal correction to Gibbs Free Energy= 0.060491 Sum of electronic and zero-point Energies= -268.284706 Sum of electronic and thermal Energies= -268.279256 Sum of electronic and thermal Enthalpies= -268.278312 Sum of electronic and thermal Free Energies= -268.313430 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.403 17.637 73.912 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.822 Rotational 0.889 2.981 25.402 Vibrational 57.626 11.675 9.688 Vibration 1 0.603 1.951 3.497 Vibration 2 0.634 1.853 2.225 Vibration 3 0.674 1.728 1.593 Vibration 4 0.783 1.426 0.890 Vibration 5 0.958 1.033 0.450 Q Log10(Q) Ln(Q) Total Bot 0.149983D-27 -27.823958 -64.067031 Total V=0 0.162990D+14 13.212161 30.422125 Vib (Bot) 0.754033D-40 -40.122609 -92.385722 Vib (Bot) 1 0.209905D+01 0.322023 0.741484 Vib (Bot) 2 0.105163D+01 0.021864 0.050343 Vib (Bot) 3 0.714370D+00 -0.146077 -0.336354 Vib (Bot) 4 0.417369D+00 -0.379480 -0.873784 Vib (Bot) 5 0.249121D+00 -0.603589 -1.389816 Vib (V=0) 0.819426D+01 0.913510 2.103434 Vib (V=0) 1 0.265778D+01 0.424519 0.977490 Vib (V=0) 2 0.166444D+01 0.221269 0.509491 Vib (V=0) 3 0.137197D+01 0.137343 0.316245 Vib (V=0) 4 0.115130D+01 0.061190 0.140895 Vib (V=0) 5 0.105862D+01 0.024742 0.056970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250395D+08 7.398626 17.035967 Rotational 0.794374D+05 4.900025 11.282724 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017835 -0.000058825 -0.000050668 2 1 -0.000014740 0.000008219 0.000032365 3 1 -0.000017263 -0.000014753 -0.000011428 4 1 0.000044482 0.000001957 -0.000000244 5 6 -0.000012856 -0.000117119 0.000093177 6 1 -0.000078469 -0.000002010 -0.000022924 7 1 -0.000053054 0.000027437 -0.000004154 8 1 -0.000011247 0.000002160 -0.000024130 9 6 0.000211179 0.000142863 0.000003378 10 8 -0.000018893 -0.000138883 0.000031638 11 8 -0.000031304 0.000148954 -0.000047012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211179 RMS 0.000068512 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000183602 RMS 0.000062327 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 --- -0.00026 0.00129 0.02309 0.04337 0.05815 Eigenvalues --- 0.05962 0.08587 0.08752 0.12358 0.13034 Eigenvalues --- 0.13881 0.15030 0.18147 0.18447 0.19812 Eigenvalues --- 0.22954 0.25364 0.33020 0.33739 0.33973 Eigenvalues --- 0.34129 0.34480 0.35125 0.35377 0.35652 Eigenvalues --- 0.41266 0.75054 Eigenvalue 1 is -2.57D-04 should be greater than 0.000000 Eigenvector: D6 D2 D4 D5 D1 1 0.43154 0.42826 0.40395 0.40372 0.40044 D3 D10 A4 A1 D11 1 0.37613 -0.03724 0.02110 -0.01893 -0.01044 Angle between quadratic step and forces= 83.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02748939 RMS(Int)= 0.00049740 Iteration 2 RMS(Cart)= 0.00052961 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05995 -0.00002 0.00000 -0.00084 -0.00084 2.05911 R2 2.05092 0.00001 0.00000 0.00009 0.00009 2.05101 R3 2.06117 -0.00002 0.00000 0.00066 0.00066 2.06183 R4 2.83335 0.00003 0.00000 0.00015 0.00015 2.83350 R5 2.05589 0.00001 0.00000 0.00002 0.00002 2.05591 R6 2.05589 0.00002 0.00000 0.00008 0.00008 2.05597 R7 2.04785 -0.00002 0.00000 -0.00009 -0.00009 2.04776 R8 2.77874 -0.00018 0.00000 -0.00045 -0.00045 2.77829 R9 2.32968 -0.00014 0.00000 -0.00019 -0.00019 2.32949 R10 2.60429 -0.00018 0.00000 -0.00045 -0.00045 2.60384 A1 1.91635 -0.00002 0.00000 0.00276 0.00276 1.91912 A2 1.87291 0.00000 0.00000 0.00033 0.00033 1.87324 A3 1.90892 0.00004 0.00000 0.00054 0.00053 1.90946 A4 1.91142 0.00001 0.00000 -0.00307 -0.00307 1.90835 A5 1.94342 0.00003 0.00000 0.00007 0.00007 1.94349 A6 1.90945 -0.00006 0.00000 -0.00063 -0.00063 1.90882 A7 1.90891 0.00003 0.00000 -0.00014 -0.00014 1.90876 A8 1.93947 0.00004 0.00000 0.00028 0.00028 1.93975 A9 1.92333 -0.00013 0.00000 -0.00076 -0.00076 1.92257 A10 1.93928 0.00006 0.00000 0.00042 0.00042 1.93970 A11 1.92307 -0.00005 0.00000 -0.00016 -0.00016 1.92291 A12 1.82879 0.00005 0.00000 0.00037 0.00037 1.82916 A13 2.19375 0.00003 0.00000 0.00016 0.00015 2.19390 A14 1.95062 -0.00006 0.00000 -0.00033 -0.00033 1.95029 A15 2.13882 0.00003 0.00000 0.00016 0.00016 2.13897 A16 2.03863 -0.00009 0.00000 -0.00013 -0.00013 2.03850 D1 0.97392 -0.00003 0.00000 -0.05800 -0.05800 0.91592 D2 -2.17108 -0.00003 0.00000 -0.06211 -0.06211 -2.23319 D3 3.09503 0.00000 0.00000 -0.05412 -0.05412 3.04091 D4 -0.04997 0.00000 0.00000 -0.05823 -0.05823 -0.10820 D5 -1.07289 -0.00002 0.00000 -0.05835 -0.05834 -1.13123 D6 2.06530 -0.00002 0.00000 -0.06246 -0.06246 2.00284 D7 -1.05694 0.00003 0.00000 0.00231 0.00231 -1.05462 D8 1.05115 -0.00005 0.00000 0.00154 0.00154 1.05268 D9 3.13852 0.00002 0.00000 0.00216 0.00216 3.14068 D10 -3.13660 -0.00001 0.00000 0.00496 0.00496 -3.13164 D11 0.00171 -0.00001 0.00000 0.00100 0.00100 0.00271 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Sep 5 16:04:47 2014.