Entering Link 1 = C:\G09W\l1.exe PID= 3608. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=Ethene_OMe_AM1_opt_freq.chk -------------- # opt freq am1 -------------- 1/14=-1,18=20,19=15,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- Ethene OMe AM1 optimisation frequency ------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.49272 0.8092 -0.01207 C -0.17435 0.79374 0.12834 H -2.07033 1.73993 -0.09141 H 0.4175 1.70679 0.27742 O -2.27763 -0.3846 -0.0725 O 0.59203 -0.41318 0.09793 C -3.65764 -0.04141 -0.22317 H -3.8681 0.14522 -1.25554 H -4.26624 -0.84993 0.1244 H -3.87118 0.83726 0.34887 C 1.97681 -0.10391 0.27581 H 2.18063 0.0337 1.31717 H 2.5732 -0.90837 -0.10109 H 2.21277 0.79436 -0.25554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,5) 1.43 estimate D2E/DX2 ! ! R4 R(2,4) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.43 estimate D2E/DX2 ! ! R6 R(5,7) 1.43 estimate D2E/DX2 ! ! R7 R(6,11) 1.43 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.07 estimate D2E/DX2 ! ! R11 R(11,12) 1.07 estimate D2E/DX2 ! ! R12 R(11,13) 1.07 estimate D2E/DX2 ! ! R13 R(11,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,5) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,5) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,4) 122.718 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.7159 estimate D2E/DX2 ! ! A6 A(4,2,6) 114.5661 estimate D2E/DX2 ! ! A7 A(1,5,7) 109.5 estimate D2E/DX2 ! ! A8 A(2,6,11) 109.5 estimate D2E/DX2 ! ! A9 A(5,7,8) 109.4712 estimate D2E/DX2 ! ! A10 A(5,7,9) 109.4712 estimate D2E/DX2 ! ! A11 A(5,7,10) 109.4712 estimate D2E/DX2 ! ! A12 A(8,7,9) 109.4713 estimate D2E/DX2 ! ! A13 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A14 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! A15 A(6,11,12) 109.4712 estimate D2E/DX2 ! ! A16 A(6,11,13) 109.4712 estimate D2E/DX2 ! ! A17 A(6,11,14) 109.4712 estimate D2E/DX2 ! ! A18 A(12,11,13) 109.4713 estimate D2E/DX2 ! ! A19 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A20 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 6.4118 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -173.5886 estimate D2E/DX2 ! ! D3 D(5,1,2,4) -173.5896 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 6.41 estimate D2E/DX2 ! ! D5 D(2,1,5,7) 179.8903 estimate D2E/DX2 ! ! D6 D(3,1,5,7) -0.111 estimate D2E/DX2 ! ! D7 D(1,2,6,11) 179.9981 estimate D2E/DX2 ! ! D8 D(4,2,6,11) -0.0023 estimate D2E/DX2 ! ! D9 D(1,5,7,8) 83.01 estimate D2E/DX2 ! ! D10 D(1,5,7,9) -156.99 estimate D2E/DX2 ! ! D11 D(1,5,7,10) -36.99 estimate D2E/DX2 ! ! D12 D(2,6,11,12) 81.04 estimate D2E/DX2 ! ! D13 D(2,6,11,13) -158.96 estimate D2E/DX2 ! ! D14 D(2,6,11,14) -38.96 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 57 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492718 0.809203 -0.012073 2 6 0 -0.174349 0.793736 0.128339 3 1 0 -2.070332 1.739932 -0.091411 4 1 0 0.417500 1.706793 0.277417 5 8 0 -2.277634 -0.384597 -0.072496 6 8 0 0.592033 -0.413175 0.097934 7 6 0 -3.657641 -0.041413 -0.223174 8 1 0 -3.868096 0.145220 -1.255539 9 1 0 -4.266242 -0.849930 0.124397 10 1 0 -3.871179 0.837258 0.348875 11 6 0 1.976812 -0.103908 0.275814 12 1 0 2.180628 0.033696 1.317171 13 1 0 2.573204 -0.908371 -0.101090 14 1 0 2.212767 0.794361 -0.255540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 2.130353 1.098263 2.515241 0.000000 5 O 1.430000 2.419217 2.134702 3.429299 0.000000 6 O 2.419193 1.430000 3.429273 2.134700 2.874865 7 C 2.335595 3.599217 2.389582 4.462465 1.430000 8 H 2.762154 3.997431 2.670253 4.811942 2.051796 9 H 3.234777 4.409677 3.402349 5.338322 2.051796 10 H 2.405857 3.703658 2.061971 4.376524 2.051796 11 C 3.599206 2.335595 4.462507 2.389580 4.277898 12 H 3.982684 2.745341 4.792286 2.643665 4.688522 13 H 4.414714 3.240192 5.345655 3.410192 4.879117 14 H 3.713504 2.417785 4.389302 2.083161 4.646197 6 7 8 9 10 6 O 0.000000 7 C 4.277973 0.000000 8 H 4.694299 1.070000 0.000000 9 H 4.877939 1.070000 1.747303 0.000000 10 H 4.641855 1.070000 1.747303 1.747303 0.000000 11 C 1.430000 5.656850 6.047317 6.289292 5.923692 12 H 2.051796 6.038517 6.574064 6.615560 6.181236 13 H 2.051796 6.292054 6.628208 6.843411 6.691768 14 H 2.051796 5.929693 6.196633 6.695192 6.114045 11 12 13 14 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 H 1.070000 1.747303 1.747303 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662816 0.679804 0.014025 2 6 0 -0.662816 0.679840 -0.013414 3 1 0 1.255235 1.602395 0.077701 4 1 0 -1.255205 1.602408 -0.077635 5 8 0 1.436924 -0.521474 -0.036865 6 8 0 -1.436961 -0.521383 0.038209 7 6 0 2.828425 -0.194897 0.007545 8 1 0 3.128212 -0.048749 1.024240 9 1 0 3.396278 -0.994506 -0.420320 10 1 0 3.001978 0.702927 -0.548056 11 6 0 -2.828401 -0.194930 -0.008928 12 1 0 -3.118796 -0.016793 -1.023245 13 1 0 -3.399226 -1.008312 0.387895 14 1 0 -3.008329 0.684583 0.573294 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8231935 1.5038865 1.3971939 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.7031082610 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = -0.825327682934E-01 A.U. after 13 cycles Convg = 0.4160D-08 -V/T = 0.9965 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.43793 -1.40170 -1.16090 -1.01928 -1.00916 Alpha occ. eigenvalues -- -0.80967 -0.66984 -0.63307 -0.59798 -0.59562 Alpha occ. eigenvalues -- -0.57934 -0.52586 -0.49143 -0.47413 -0.46441 Alpha occ. eigenvalues -- -0.45323 -0.42675 -0.33009 Alpha virt. eigenvalues -- 0.04973 0.09675 0.10294 0.14862 0.14968 Alpha virt. eigenvalues -- 0.15695 0.15895 0.16281 0.16358 0.17597 Alpha virt. eigenvalues -- 0.17604 0.20366 0.20950 0.23478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.084104 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.084301 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859153 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859184 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.202280 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.202301 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.069211 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.938931 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.903463 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.942727 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.069200 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.939454 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 O 0.000000 0.000000 6 O 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.902811 0.000000 14 H 0.000000 0.942879 Mulliken atomic charges: 1 1 C -0.084104 2 C -0.084301 3 H 0.140847 4 H 0.140816 5 O -0.202280 6 O -0.202301 7 C -0.069211 8 H 0.061069 9 H 0.096537 10 H 0.057273 11 C -0.069200 12 H 0.060546 13 H 0.097189 14 H 0.057121 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056743 2 C 0.056515 5 O -0.202280 6 O -0.202301 7 C 0.145668 11 C 0.145655 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 2.7363 Z= -0.0058 Tot= 2.7363 N-N= 1.617031082610D+02 E-N=-2.739512774674D+02 KE=-2.345922786929D+01 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 -0.034087473 -0.032723565 -0.002930844 2 6 0.033834433 -0.033265362 0.000406057 3 1 0.002408476 0.002522743 0.001999693 4 1 -0.002256981 0.002620187 -0.001834488 5 8 0.022354766 0.028546301 0.001524076 6 8 -0.021864744 0.028724200 0.000716171 7 6 0.026295887 -0.003016508 0.001495155 8 1 -0.005798275 0.005745848 -0.037047993 9 1 -0.011622993 -0.031702112 0.013117440 10 1 -0.012856895 0.030742097 0.021487588 11 6 -0.026403979 -0.002344002 -0.001782999 12 1 0.005753734 0.004043421 0.037339580 13 1 0.011008760 -0.031331088 -0.014421714 14 1 0.013235285 0.031437840 -0.020067724 ------------------------------------------------------------------- Cartesian Forces: Max 0.037339580 RMS 0.020235430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039298648 RMS 0.017109414 Search for a local minimum. Step number 1 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01295 0.01295 0.01295 0.01295 0.02537 Eigenvalues --- 0.02537 0.03069 0.10344 0.10344 0.10344 Eigenvalues --- 0.10344 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.25000 0.25000 0.33875 0.33875 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40989 0.40989 0.40989 0.40989 Eigenvalues --- 0.60481 RFO step: Lambda=-3.81241357D-02 EMin= 1.29493763D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.905 Iteration 1 RMS(Cart)= 0.13818911 RMS(Int)= 0.00912227 Iteration 2 RMS(Cart)= 0.02519863 RMS(Int)= 0.00052530 Iteration 3 RMS(Cart)= 0.00035543 RMS(Int)= 0.00044682 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00044682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.01327 0.00000 0.01868 0.01868 2.52429 R2 2.07542 0.00073 0.00000 0.00174 0.00174 2.07717 R3 2.70231 -0.03542 0.00000 -0.07153 -0.07153 2.63078 R4 2.07542 0.00071 0.00000 0.00171 0.00171 2.07713 R5 2.70231 -0.03560 0.00000 -0.07189 -0.07189 2.63041 R6 2.70231 0.00437 0.00000 0.00882 0.00882 2.71113 R7 2.70231 0.00400 0.00000 0.00809 0.00809 2.71039 R8 2.02201 0.03789 0.00000 0.08353 0.08353 2.10554 R9 2.02201 0.03483 0.00000 0.07678 0.07678 2.09879 R10 2.02201 0.03930 0.00000 0.08664 0.08664 2.10865 R11 2.02201 0.03796 0.00000 0.08368 0.08368 2.10569 R12 2.02201 0.03477 0.00000 0.07666 0.07666 2.09867 R13 2.02201 0.03928 0.00000 0.08659 0.08659 2.10860 A1 2.14180 0.00221 0.00000 0.00387 0.00384 2.14564 A2 2.14183 -0.01175 0.00000 -0.04120 -0.04123 2.10060 A3 1.99956 0.00954 0.00000 0.03733 0.03730 2.03686 A4 2.14183 0.00231 0.00000 0.00436 0.00433 2.14617 A5 2.14180 -0.01166 0.00000 -0.04088 -0.04091 2.10089 A6 1.99956 0.00935 0.00000 0.03652 0.03649 2.03605 A7 1.91114 0.02505 0.00000 0.07868 0.07868 1.98982 A8 1.91114 0.02392 0.00000 0.07512 0.07512 1.98626 A9 1.91063 -0.00098 0.00000 -0.00342 -0.00421 1.90642 A10 1.91063 -0.01724 0.00000 -0.08346 -0.08366 1.82698 A11 1.91063 0.01103 0.00000 0.05401 0.05386 1.96449 A12 1.91063 0.00411 0.00000 0.01148 0.01049 1.92112 A13 1.91063 0.00144 0.00000 0.01599 0.01530 1.92593 A14 1.91063 0.00165 0.00000 0.00541 0.00590 1.91654 A15 1.91063 -0.00052 0.00000 -0.00118 -0.00195 1.90869 A16 1.91063 -0.01736 0.00000 -0.08400 -0.08420 1.82644 A17 1.91063 0.01034 0.00000 0.05073 0.05056 1.96119 A18 1.91063 0.00414 0.00000 0.01187 0.01096 1.92159 A19 1.91063 0.00152 0.00000 0.01635 0.01565 1.92629 A20 1.91063 0.00188 0.00000 0.00623 0.00666 1.91730 D1 0.11191 -0.00119 0.00000 -0.01452 -0.01459 0.09732 D2 -3.02969 -0.00220 0.00000 -0.02896 -0.02896 -3.05865 D3 -3.02971 -0.00223 0.00000 -0.02937 -0.02937 -3.05908 D4 0.11188 -0.00325 0.00000 -0.04380 -0.04374 0.06814 D5 3.13968 0.00066 0.00000 0.01000 0.01007 -3.13344 D6 -0.00194 -0.00031 0.00000 -0.00374 -0.00381 -0.00575 D7 3.14156 0.00067 0.00000 0.01022 0.01029 -3.13133 D8 -0.00004 -0.00027 0.00000 -0.00313 -0.00319 -0.00324 D9 1.44880 0.00318 0.00000 0.00334 0.00303 1.45183 D10 -2.73999 -0.00295 0.00000 -0.03580 -0.03454 -2.77453 D11 -0.64560 -0.00473 0.00000 -0.04722 -0.04817 -0.69377 D12 1.41441 0.00318 0.00000 0.00432 0.00407 1.41849 D13 -2.77438 -0.00271 0.00000 -0.03330 -0.03215 -2.80653 D14 -0.67998 -0.00470 0.00000 -0.04605 -0.04695 -0.72693 Item Value Threshold Converged? Maximum Force 0.039299 0.000450 NO RMS Force 0.017109 0.000300 NO Maximum Displacement 0.383619 0.001800 NO RMS Displacement 0.158566 0.001200 NO Predicted change in Energy=-2.080838D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496268 0.933662 -0.002614 2 6 0 -0.166943 0.917113 0.127690 3 1 0 -2.078516 1.863448 -0.071188 4 1 0 0.431966 1.828504 0.264979 5 8 0 -2.210931 -0.258820 -0.075555 6 8 0 0.526925 -0.289451 0.110664 7 6 0 -3.626895 -0.082552 -0.224712 8 1 0 -3.864604 0.084552 -1.300359 9 1 0 -4.067675 -1.042492 0.118403 10 1 0 -4.021280 0.757511 0.394860 11 6 0 1.944393 -0.144452 0.274716 12 1 0 2.180884 -0.027366 1.357299 13 1 0 2.370201 -1.095986 -0.108205 14 1 0 2.353493 0.715135 -0.307354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335799 0.000000 3 H 1.099190 2.142245 0.000000 4 H 2.142530 1.099169 2.533130 0.000000 5 O 1.392148 2.366857 2.126399 3.384935 0.000000 6 O 2.366885 1.391955 3.384725 2.125691 2.744352 7 C 2.370989 3.618672 2.491579 4.512902 1.434668 8 H 2.830926 4.050330 2.804540 4.894095 2.086308 9 H 3.245299 4.365301 3.526640 5.339558 2.024664 10 H 2.562167 3.866881 2.283557 4.582062 2.128752 11 C 3.616268 2.367758 4.509447 2.485978 4.171629 12 H 4.036630 2.813587 4.874243 2.774190 4.625439 13 H 4.368089 3.247355 5.343286 3.528266 4.657111 14 H 3.867982 2.565669 4.584442 2.293343 4.672931 6 7 8 9 10 6 O 0.000000 7 C 4.172469 0.000000 8 H 4.627784 1.114201 0.000000 9 H 4.655908 1.110631 1.823280 0.000000 10 H 4.675795 1.115848 1.830625 1.821701 0.000000 11 C 1.434279 5.593971 6.023101 6.080780 6.034669 12 H 2.087671 6.019643 6.604816 6.450569 6.325280 13 H 2.023875 6.083237 6.456600 6.442085 6.673796 14 H 2.126096 6.033919 6.328382 6.670977 6.413473 11 12 13 14 11 C 0.000000 12 H 1.114281 0.000000 13 H 1.110566 1.823593 0.000000 14 H 1.115822 1.830894 1.822114 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667004 0.750737 0.007262 2 6 0 -0.668720 0.749453 -0.006807 3 1 0 1.263248 1.672756 0.058173 4 1 0 -1.267205 1.669967 -0.058210 5 8 0 1.372085 -0.449201 -0.025662 6 8 0 -1.371755 -0.451430 0.027270 7 6 0 2.797520 -0.289688 0.005365 8 1 0 3.129849 -0.164284 1.061431 9 1 0 3.196107 -1.239738 -0.409406 10 1 0 3.145698 0.569554 -0.615595 11 6 0 -2.796437 -0.289344 -0.006857 12 1 0 -3.125017 -0.130513 -1.059678 13 1 0 -3.197760 -1.250994 0.377237 14 1 0 -3.143761 0.551352 0.639404 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5182786 1.5523869 1.4294394 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.8598157077 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = -0.100586075451 A.U. after 13 cycles Convg = 0.2093D-08 -V/T = 0.9957 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 -0.021100179 -0.006169063 -0.002862539 2 6 0.020410077 -0.006530433 0.002296716 3 1 0.001053159 0.000078397 0.001837729 4 1 -0.001138146 0.000341382 -0.001817180 5 8 -0.004759669 0.006048323 0.000649654 6 8 0.004807623 0.005840474 -0.000064180 7 6 0.010347175 0.003262964 -0.000272509 8 1 0.000359462 0.001460782 -0.002037652 9 1 -0.000041160 -0.005099036 0.001687608 10 1 0.002068281 0.000599772 0.000316740 11 6 -0.009855166 0.003160243 0.000462143 12 1 -0.000326848 0.001340127 0.002011562 13 1 0.000005319 -0.005022715 -0.001910327 14 1 -0.001829929 0.000688783 -0.000297764 ------------------------------------------------------------------- Cartesian Forces: Max 0.021100179 RMS 0.005744369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012508373 RMS 0.004103486 Search for a local minimum. Step number 2 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.81D-02 DEPred=-2.08D-02 R= 8.68D-01 SS= 1.41D+00 RLast= 3.17D-01 DXNew= 5.0454D-01 9.5197D-01 Trust test= 8.68D-01 RLast= 3.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01294 0.01295 0.01295 0.01300 0.02526 Eigenvalues --- 0.02529 0.03063 0.10057 0.10232 0.10791 Eigenvalues --- 0.10850 0.15666 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16542 0.21881 Eigenvalues --- 0.22000 0.24998 0.26634 0.33840 0.33875 Eigenvalues --- 0.34531 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37585 0.40225 0.40989 0.40989 0.47431 Eigenvalues --- 0.60670 RFO step: Lambda=-2.73142957D-03 EMin= 1.29446107D-02 Quartic linear search produced a step of 0.08182. Iteration 1 RMS(Cart)= 0.05763957 RMS(Int)= 0.00129152 Iteration 2 RMS(Cart)= 0.00166386 RMS(Int)= 0.00006121 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00006121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52429 0.01208 0.00153 0.02103 0.02256 2.54685 R2 2.07717 -0.00061 0.00014 -0.00196 -0.00182 2.07535 R3 2.63078 -0.00948 -0.00585 -0.02302 -0.02887 2.60191 R4 2.07713 -0.00056 0.00014 -0.00183 -0.00169 2.07544 R5 2.63041 -0.00880 -0.00588 -0.02121 -0.02709 2.60332 R6 2.71113 -0.01251 0.00072 -0.03298 -0.03226 2.67887 R7 2.71039 -0.01182 0.00066 -0.03116 -0.03049 2.67990 R8 2.10554 0.00211 0.00683 0.00392 0.01076 2.11629 R9 2.09879 0.00494 0.00628 0.01227 0.01855 2.11734 R10 2.10865 -0.00010 0.00709 -0.00253 0.00456 2.11320 R11 2.10569 0.00203 0.00685 0.00368 0.01053 2.11621 R12 2.09867 0.00496 0.00627 0.01233 0.01860 2.11726 R13 2.10860 0.00002 0.00708 -0.00219 0.00490 2.11349 A1 2.14564 -0.00012 0.00031 -0.00270 -0.00240 2.14324 A2 2.10060 -0.00198 -0.00337 -0.00846 -0.01185 2.08875 A3 2.03686 0.00210 0.00305 0.01107 0.01411 2.05096 A4 2.14617 -0.00026 0.00035 -0.00361 -0.00327 2.14290 A5 2.10089 -0.00198 -0.00335 -0.00850 -0.01186 2.08903 A6 2.03605 0.00224 0.00299 0.01201 0.01498 2.05103 A7 1.98982 -0.00539 0.00644 -0.02520 -0.01876 1.97106 A8 1.98626 -0.00425 0.00615 -0.02023 -0.01408 1.97218 A9 1.90642 -0.00014 -0.00034 -0.00110 -0.00157 1.90485 A10 1.82698 -0.00222 -0.00684 -0.01093 -0.01789 1.80909 A11 1.96449 -0.00296 0.00441 -0.02248 -0.01820 1.94629 A12 1.92112 0.00202 0.00086 0.01580 0.01653 1.93765 A13 1.92593 0.00088 0.00125 0.00308 0.00419 1.93013 A14 1.91654 0.00237 0.00048 0.01574 0.01611 1.93265 A15 1.90869 -0.00016 -0.00016 -0.00131 -0.00158 1.90710 A16 1.82644 -0.00223 -0.00689 -0.01109 -0.01808 1.80836 A17 1.96119 -0.00265 0.00414 -0.02020 -0.01617 1.94502 A18 1.92159 0.00195 0.00090 0.01506 0.01584 1.93743 A19 1.92629 0.00078 0.00128 0.00258 0.00373 1.93002 A20 1.91730 0.00226 0.00055 0.01498 0.01543 1.93273 D1 0.09732 -0.00124 -0.00119 -0.03790 -0.03912 0.05819 D2 -3.05865 -0.00147 -0.00237 -0.04588 -0.04825 -3.10690 D3 -3.05908 -0.00147 -0.00240 -0.04563 -0.04804 -3.10712 D4 0.06814 -0.00169 -0.00358 -0.05362 -0.05717 0.01097 D5 -3.13344 0.00051 0.00082 0.03096 0.03182 -3.10162 D6 -0.00575 0.00029 -0.00031 0.02359 0.02325 0.01750 D7 -3.13133 0.00051 0.00084 0.03046 0.03134 -3.10000 D8 -0.00324 0.00028 -0.00026 0.02285 0.02255 0.01931 D9 1.45183 -0.00137 0.00025 -0.05160 -0.05135 1.40048 D10 -2.77453 -0.00027 -0.00283 -0.03958 -0.04239 -2.81693 D11 -0.69377 -0.00037 -0.00394 -0.03936 -0.04332 -0.73709 D12 1.41849 -0.00129 0.00033 -0.04986 -0.04952 1.36896 D13 -2.80653 -0.00030 -0.00263 -0.03890 -0.04151 -2.84804 D14 -0.72693 -0.00036 -0.00384 -0.03838 -0.04224 -0.76917 Item Value Threshold Converged? Maximum Force 0.012508 0.000450 NO RMS Force 0.004103 0.000300 NO Maximum Displacement 0.134697 0.001800 NO RMS Displacement 0.058048 0.001200 NO Predicted change in Energy=-1.465085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505145 0.926406 0.012221 2 6 0 -0.161190 0.912515 0.112151 3 1 0 -2.089375 1.855609 -0.024625 4 1 0 0.436751 1.827759 0.217047 5 8 0 -2.194479 -0.262210 -0.076022 6 8 0 0.510713 -0.290142 0.111949 7 6 0 -3.592208 -0.080254 -0.227116 8 1 0 -3.818084 0.155830 -1.298287 9 1 0 -4.021260 -1.073323 0.064652 10 1 0 -3.975269 0.728808 0.443097 11 6 0 1.911390 -0.142292 0.277390 12 1 0 2.138380 0.042410 1.358328 13 1 0 2.322001 -1.129940 -0.056174 14 1 0 2.312527 0.687631 -0.355985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347737 0.000000 3 H 1.098226 2.150822 0.000000 4 H 2.150663 1.098275 2.537813 0.000000 5 O 1.376872 2.355770 2.121048 3.373015 0.000000 6 O 2.356611 1.377620 3.373923 2.121797 2.711858 7 C 2.329480 3.587837 2.459080 4.479989 1.417597 8 H 2.767834 3.991840 2.738594 4.816140 2.074797 9 H 3.214420 4.341192 3.509814 5.321030 2.003702 10 H 2.515196 3.832816 2.246117 4.552440 2.103049 11 C 3.589588 2.331417 4.482069 2.461565 4.122795 12 H 3.983557 2.756458 4.803558 2.717635 4.574257 13 H 4.345144 3.219657 5.326794 3.518068 4.599123 14 H 3.842813 2.527647 4.566258 2.268655 4.614508 6 7 8 9 10 6 O 0.000000 7 C 4.122253 0.000000 8 H 4.574510 1.119895 0.000000 9 H 4.599390 1.120447 1.846538 0.000000 10 H 4.612152 1.118259 1.839954 1.842013 0.000000 11 C 1.418142 5.527021 5.949664 6.009027 5.953069 12 H 2.076861 5.947127 6.523031 6.392153 6.219767 13 H 2.003569 6.009070 6.395052 6.344664 6.584817 14 H 2.102745 5.955850 6.225362 6.587469 6.338502 11 12 13 14 11 C 0.000000 12 H 1.119851 0.000000 13 H 1.120408 1.846330 0.000000 14 H 1.118412 1.839975 1.842156 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674420 0.745286 -0.008971 2 6 0 -0.673194 0.745734 0.009232 3 1 0 1.269931 1.667849 0.009584 4 1 0 -1.267807 1.668923 -0.009862 5 8 0 1.355570 -0.451200 -0.024272 6 8 0 -1.355832 -0.450752 0.025483 7 6 0 2.763097 -0.286001 0.009743 8 1 0 3.084539 -0.091101 1.064662 9 1 0 3.153873 -1.271094 -0.353968 10 1 0 3.094960 0.543995 -0.662177 11 6 0 -2.763885 -0.285827 -0.010753 12 1 0 -3.082612 -0.059870 -1.060240 13 1 0 -3.154662 -1.281737 0.322071 14 1 0 -3.098749 0.523503 0.684730 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5640195 1.5881526 1.4605103 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.6224570064 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = -0.101313442697 A.U. after 12 cycles Convg = 0.4927D-08 -V/T = 0.9957 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 0.006973702 0.007379013 -0.001731199 2 6 -0.005924432 0.006912839 0.002254620 3 1 0.001254343 0.000914862 0.000923384 4 1 -0.001157435 0.000825834 -0.000860153 5 8 0.002079493 -0.006257051 0.001834009 6 8 -0.002076181 -0.005534531 -0.002172966 7 6 -0.006796574 -0.002140164 -0.001506218 8 1 -0.001243270 0.000142978 0.001550089 9 1 -0.001293051 0.000979268 -0.000979210 10 1 -0.001308457 -0.001111285 -0.000707032 11 6 0.006051812 -0.002023663 0.001255998 12 1 0.001158947 0.000176389 -0.001568273 13 1 0.001213303 0.000913598 0.000976682 14 1 0.001067800 -0.001178087 0.000730268 ------------------------------------------------------------------- Cartesian Forces: Max 0.007379013 RMS 0.003097912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011513854 RMS 0.003678151 Search for a local minimum. Step number 3 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.27D-04 DEPred=-1.47D-03 R= 4.96D-01 Trust test= 4.96D-01 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01133 0.01295 0.01295 0.01299 0.02520 Eigenvalues --- 0.02533 0.02909 0.10197 0.10374 0.10899 Eigenvalues --- 0.10938 0.15015 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16519 0.16830 0.21738 Eigenvalues --- 0.22001 0.24996 0.26950 0.33862 0.33875 Eigenvalues --- 0.35606 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.38485 0.40985 0.40989 0.43889 0.59343 Eigenvalues --- 0.70102 RFO step: Lambda=-7.70247039D-04 EMin= 1.13278516D-02 Quartic linear search produced a step of -0.33213. Iteration 1 RMS(Cart)= 0.04705611 RMS(Int)= 0.00116371 Iteration 2 RMS(Cart)= 0.00130582 RMS(Int)= 0.00002124 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00002123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54685 0.00038 -0.00749 0.01266 0.00517 2.55202 R2 2.07535 0.00008 0.00060 -0.00087 -0.00027 2.07508 R3 2.60191 0.01151 0.00959 0.00366 0.01325 2.61516 R4 2.07544 -0.00002 0.00056 -0.00100 -0.00044 2.07500 R5 2.60332 0.01029 0.00900 0.00264 0.01164 2.61497 R6 2.67887 0.01039 0.01071 -0.00086 0.00986 2.68873 R7 2.67990 0.00932 0.01013 -0.00164 0.00849 2.68839 R8 2.11629 -0.00120 -0.00357 0.00293 -0.00064 2.11565 R9 2.11734 -0.00063 -0.00616 0.00834 0.00218 2.11951 R10 2.11320 -0.00078 -0.00151 0.00023 -0.00128 2.11192 R11 2.11621 -0.00125 -0.00350 0.00271 -0.00078 2.11543 R12 2.11726 -0.00065 -0.00618 0.00832 0.00215 2.11941 R13 2.11349 -0.00090 -0.00163 0.00020 -0.00143 2.11206 A1 2.14324 -0.00186 0.00080 -0.00889 -0.00811 2.13514 A2 2.08875 0.00039 0.00394 -0.00490 -0.00098 2.08777 A3 2.05096 0.00148 -0.00468 0.01395 0.00925 2.06021 A4 2.14290 -0.00165 0.00109 -0.00854 -0.00747 2.13543 A5 2.08903 0.00031 0.00394 -0.00518 -0.00125 2.08778 A6 2.05103 0.00135 -0.00498 0.01387 0.00888 2.05991 A7 1.97106 0.00917 0.00623 0.01340 0.01963 1.99069 A8 1.97218 0.00788 0.00468 0.01258 0.01726 1.98943 A9 1.90485 0.00164 0.00052 0.00597 0.00650 1.91135 A10 1.80909 0.00198 0.00594 -0.00091 0.00505 1.81414 A11 1.94629 0.00182 0.00604 -0.00303 0.00304 1.94933 A12 1.93765 -0.00177 -0.00549 0.00136 -0.00414 1.93352 A13 1.93013 -0.00175 -0.00139 -0.00504 -0.00642 1.92371 A14 1.93265 -0.00165 -0.00535 0.00207 -0.00324 1.92941 A15 1.90710 0.00157 0.00053 0.00563 0.00616 1.91326 A16 1.80836 0.00191 0.00600 -0.00124 0.00478 1.81314 A17 1.94502 0.00157 0.00537 -0.00296 0.00243 1.94745 A18 1.93743 -0.00164 -0.00526 0.00162 -0.00365 1.93378 A19 1.93002 -0.00164 -0.00124 -0.00498 -0.00620 1.92382 A20 1.93273 -0.00150 -0.00512 0.00233 -0.00276 1.92997 D1 0.05819 -0.00080 0.01299 -0.04221 -0.02917 0.02902 D2 -3.10690 -0.00028 0.01603 -0.03426 -0.01823 -3.12514 D3 -3.10712 -0.00028 0.01595 -0.03420 -0.01825 -3.12536 D4 0.01097 0.00024 0.01899 -0.02625 -0.00730 0.00367 D5 -3.10162 -0.00011 -0.01057 0.02015 0.00954 -3.09207 D6 0.01750 0.00034 -0.00772 0.02745 0.01978 0.03727 D7 -3.10000 -0.00011 -0.01041 0.01991 0.00946 -3.09054 D8 0.01931 0.00035 -0.00749 0.02716 0.01971 0.03903 D9 1.40048 -0.00076 0.01705 -0.07536 -0.05832 1.34216 D10 -2.81693 -0.00100 0.01408 -0.07150 -0.05739 -2.87431 D11 -0.73709 -0.00089 0.01439 -0.07110 -0.05673 -0.79382 D12 1.36896 -0.00074 0.01645 -0.07088 -0.05444 1.31452 D13 -2.84804 -0.00090 0.01379 -0.06705 -0.05323 -2.90127 D14 -0.76917 -0.00078 0.01403 -0.06649 -0.05248 -0.82165 Item Value Threshold Converged? Maximum Force 0.011514 0.000450 NO RMS Force 0.003678 0.000300 NO Maximum Displacement 0.110669 0.001800 NO RMS Displacement 0.047147 0.001200 NO Predicted change in Energy=-6.226268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505593 0.948909 0.016242 2 6 0 -0.158375 0.934523 0.108813 3 1 0 -2.082963 1.882728 -0.004077 4 1 0 0.434460 1.854670 0.195862 5 8 0 -2.197938 -0.246094 -0.071840 6 8 0 0.514223 -0.274798 0.110102 7 6 0 -3.603691 -0.091827 -0.228239 8 1 0 -3.832998 0.195355 -1.285758 9 1 0 -4.014877 -1.108685 0.006088 10 1 0 -4.016565 0.670332 0.477195 11 6 0 1.921654 -0.153586 0.278432 12 1 0 2.153485 0.081057 1.348168 13 1 0 2.314370 -1.166202 -0.001289 14 1 0 2.349561 0.632423 -0.391074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350472 0.000000 3 H 1.098084 2.148459 0.000000 4 H 2.148598 1.098043 2.525506 0.000000 5 O 1.383883 2.363538 2.133002 3.378519 0.000000 6 O 2.363456 1.383780 3.378362 2.132686 2.718409 7 C 2.354764 3.610707 2.502345 4.502818 1.422814 8 H 2.771256 3.999257 2.748191 4.812454 2.083721 9 H 3.245042 4.365531 3.561032 5.349213 2.012809 10 H 2.568085 3.884731 2.332454 4.614480 2.109190 11 C 3.609746 2.353566 4.501483 2.500331 4.135491 12 H 3.989492 2.758460 4.798133 2.725538 4.588936 13 H 4.366477 3.246480 5.350936 3.563509 4.605703 14 H 3.889509 2.575052 4.621720 2.346485 4.642569 6 7 8 9 10 6 O 0.000000 7 C 4.135840 0.000000 8 H 4.589967 1.119554 0.000000 9 H 4.606401 1.121598 1.844577 0.000000 10 H 4.642851 1.117582 1.835021 1.840339 0.000000 11 C 1.422634 5.548871 5.973648 6.019035 5.998399 12 H 2.084855 5.971601 6.541300 6.423811 6.259022 13 H 2.011849 6.019072 6.426027 6.329512 6.609277 14 H 2.107769 5.999355 6.262229 6.610239 6.425176 11 12 13 14 11 C 0.000000 12 H 1.119437 0.000000 13 H 1.121543 1.844607 0.000000 14 H 1.117655 1.835052 1.840712 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674775 0.761126 -0.012335 2 6 0 -0.675468 0.760711 0.012568 3 1 0 1.261953 1.689029 -0.009952 4 1 0 -1.263477 1.688039 0.009699 5 8 0 1.358980 -0.441699 -0.026697 6 8 0 -1.358881 -0.442435 0.027842 7 6 0 2.774618 -0.304236 0.011712 8 1 0 3.098130 -0.056780 1.054547 9 1 0 3.152676 -1.315311 -0.292891 10 1 0 3.132956 0.479309 -0.700074 11 6 0 -2.774199 -0.304164 -0.012700 12 1 0 -3.095553 -0.029687 -1.049297 13 1 0 -3.152217 -1.322973 0.264771 14 1 0 -3.133621 0.460826 0.718572 --------------------------------------------------------------------- Rotational constants (GHZ): 14.2451651 1.5766071 1.4474141 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.2151497642 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = -0.101954870247 A.U. after 11 cycles Convg = 0.8295D-08 -V/T = 0.9956 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 0.003745786 0.000180267 -0.001648752 2 6 -0.003964429 0.000218893 0.001580845 3 1 -0.000008774 -0.000751373 0.000276508 4 1 -0.000020855 -0.000685896 -0.000325397 5 8 0.001148432 -0.000622802 0.001986845 6 8 -0.001201256 -0.000570332 -0.001913301 7 6 -0.000531483 0.000365317 -0.001005930 8 1 -0.000268068 -0.000123014 0.001370523 9 1 0.000655047 0.001668837 -0.000814257 10 1 0.000175945 -0.000718244 -0.000284702 11 6 0.000682850 0.000210272 0.000969074 12 1 0.000279766 -0.000077904 -0.001332543 13 1 -0.000541768 0.001629072 0.000861617 14 1 -0.000151191 -0.000723093 0.000279470 ------------------------------------------------------------------- Cartesian Forces: Max 0.003964429 RMS 0.001223462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004896841 RMS 0.001122013 Search for a local minimum. Step number 4 out of a maximum of 57 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 DE= -6.41D-04 DEPred=-6.23D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4853D-01 4.5259D-01 Trust test= 1.03D+00 RLast= 1.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00647 0.01295 0.01295 0.01301 0.02493 Eigenvalues --- 0.02512 0.03034 0.10154 0.10383 0.10852 Eigenvalues --- 0.10906 0.15302 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16245 0.16511 0.16688 0.21996 Eigenvalues --- 0.22002 0.25000 0.30490 0.33851 0.33876 Eigenvalues --- 0.37223 0.37230 0.37230 0.37230 0.37481 Eigenvalues --- 0.40443 0.40989 0.41015 0.43614 0.62527 Eigenvalues --- 0.82789 RFO step: Lambda=-3.65267053D-04 EMin= 6.46698949D-03 Quartic linear search produced a step of 0.05238. Iteration 1 RMS(Cart)= 0.05003550 RMS(Int)= 0.00166764 Iteration 2 RMS(Cart)= 0.00174288 RMS(Int)= 0.00001883 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00001880 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55202 -0.00490 0.00027 -0.00408 -0.00381 2.54821 R2 2.07508 -0.00064 -0.00001 -0.00224 -0.00225 2.07283 R3 2.61516 -0.00116 0.00069 -0.00201 -0.00132 2.61384 R4 2.07500 -0.00061 -0.00002 -0.00220 -0.00222 2.07278 R5 2.61497 -0.00086 0.00061 -0.00165 -0.00104 2.61393 R6 2.68873 0.00018 0.00052 0.00078 0.00129 2.69002 R7 2.68839 0.00045 0.00044 0.00114 0.00159 2.68998 R8 2.11565 -0.00127 -0.00003 -0.00169 -0.00173 2.11392 R9 2.11951 -0.00192 0.00011 -0.00179 -0.00167 2.11784 R10 2.11192 -0.00073 -0.00007 -0.00102 -0.00108 2.11084 R11 2.11543 -0.00123 -0.00004 -0.00165 -0.00169 2.11373 R12 2.11941 -0.00188 0.00011 -0.00166 -0.00155 2.11786 R13 2.11206 -0.00073 -0.00007 -0.00103 -0.00111 2.11095 A1 2.13514 0.00028 -0.00042 -0.00106 -0.00153 2.13361 A2 2.08777 0.00024 -0.00005 -0.00102 -0.00112 2.08665 A3 2.06021 -0.00051 0.00048 0.00227 0.00270 2.06292 A4 2.13543 0.00022 -0.00039 -0.00124 -0.00168 2.13375 A5 2.08778 0.00027 -0.00007 -0.00096 -0.00107 2.08671 A6 2.05991 -0.00049 0.00046 0.00239 0.00281 2.06271 A7 1.99069 -0.00291 0.00103 -0.00594 -0.00491 1.98578 A8 1.98943 -0.00262 0.00090 -0.00517 -0.00427 1.98517 A9 1.91135 0.00087 0.00034 0.00802 0.00836 1.91971 A10 1.81414 -0.00003 0.00026 -0.00201 -0.00175 1.81239 A11 1.94933 -0.00006 0.00016 -0.00014 0.00001 1.94935 A12 1.93352 -0.00039 -0.00022 -0.00248 -0.00270 1.93081 A13 1.92371 -0.00028 -0.00034 -0.00281 -0.00315 1.92056 A14 1.92941 -0.00008 -0.00017 -0.00041 -0.00058 1.92883 A15 1.91326 0.00084 0.00032 0.00773 0.00805 1.92131 A16 1.81314 0.00007 0.00025 -0.00143 -0.00118 1.81195 A17 1.94745 -0.00001 0.00013 0.00013 0.00025 1.94770 A18 1.93378 -0.00043 -0.00019 -0.00258 -0.00277 1.93101 A19 1.92382 -0.00031 -0.00032 -0.00302 -0.00335 1.92046 A20 1.92997 -0.00014 -0.00014 -0.00062 -0.00077 1.92920 D1 0.02902 -0.00032 -0.00153 -0.02875 -0.03026 -0.00124 D2 -3.12514 0.00007 -0.00095 -0.01060 -0.01156 -3.13669 D3 -3.12536 0.00007 -0.00096 -0.01058 -0.01153 -3.13689 D4 0.00367 0.00046 -0.00038 0.00757 0.00717 0.01084 D5 -3.09207 -0.00010 0.00050 0.00611 0.00660 -3.08548 D6 0.03727 0.00027 0.00104 0.02349 0.02454 0.06182 D7 -3.09054 -0.00011 0.00050 0.00568 0.00615 -3.08439 D8 0.03903 0.00027 0.00103 0.02302 0.02407 0.06310 D9 1.34216 -0.00051 -0.00305 -0.07461 -0.07766 1.26450 D10 -2.87431 -0.00058 -0.00301 -0.07478 -0.07778 -2.95210 D11 -0.79382 -0.00072 -0.00297 -0.07653 -0.07950 -0.87332 D12 1.31452 -0.00048 -0.00285 -0.06944 -0.07228 1.24223 D13 -2.90127 -0.00054 -0.00279 -0.06954 -0.07233 -2.97360 D14 -0.82165 -0.00066 -0.00275 -0.07106 -0.07381 -0.89546 Item Value Threshold Converged? Maximum Force 0.004897 0.000450 NO RMS Force 0.001122 0.000300 NO Maximum Displacement 0.141497 0.001800 NO RMS Displacement 0.050080 0.001200 NO Predicted change in Energy=-1.868777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504857 0.946137 0.016726 2 6 0 -0.159490 0.931986 0.106806 3 1 0 -2.081220 1.879378 0.010347 4 1 0 0.432190 1.852876 0.177474 5 8 0 -2.195873 -0.249337 -0.064157 6 8 0 0.511924 -0.277363 0.104079 7 6 0 -3.600996 -0.090126 -0.227339 8 1 0 -3.827616 0.268132 -1.262544 9 1 0 -4.007986 -1.122220 -0.068789 10 1 0 -4.026275 0.618117 0.524485 11 6 0 1.919091 -0.152027 0.278578 12 1 0 2.150180 0.151941 1.329926 13 1 0 2.307399 -1.182618 0.070921 14 1 0 2.358280 0.583930 -0.437888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348454 0.000000 3 H 1.096893 2.144738 0.000000 4 H 2.144800 1.096868 2.519099 0.000000 5 O 1.383186 2.360425 2.133102 3.374077 0.000000 6 O 2.360506 1.383231 3.374124 2.132994 2.713163 7 C 2.351002 3.605597 2.499032 4.495077 1.423498 8 H 2.737048 3.971268 2.695601 4.767705 2.089616 9 H 3.248241 4.365950 3.567672 5.350421 2.011393 10 H 2.592868 3.901922 2.374522 4.639284 2.109347 11 C 3.605268 2.350551 4.494557 2.498147 4.130359 12 H 3.964157 2.727465 4.757108 2.678211 4.581776 13 H 4.366673 3.249366 5.351585 3.569593 4.600947 14 H 3.906622 2.599423 4.646317 2.387199 4.644816 6 7 8 9 10 6 O 0.000000 7 C 4.130498 0.000000 8 H 4.582231 1.118640 0.000000 9 H 4.601441 1.120713 1.841376 0.000000 10 H 4.644769 1.117009 1.831782 1.838772 0.000000 11 C 1.423474 5.543568 5.964582 6.015995 6.000081 12 H 2.090666 5.963196 6.516782 6.442275 6.246171 13 H 2.011048 6.015948 6.443696 6.317219 6.600287 14 H 2.108218 6.000971 6.248608 6.601252 6.456769 11 12 13 14 11 C 0.000000 12 H 1.118540 0.000000 13 H 1.120724 1.841429 0.000000 14 H 1.117069 1.831689 1.839067 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673980 0.759390 -0.012897 2 6 0 -0.674224 0.759192 0.013048 3 1 0 1.258985 1.687182 -0.024898 4 1 0 -1.259625 1.686709 0.024726 5 8 0 1.356202 -0.443691 -0.032214 6 8 0 -1.356176 -0.444083 0.033031 7 6 0 2.771818 -0.301525 0.014350 8 1 0 3.090534 0.019010 1.037597 9 1 0 3.152294 -1.330788 -0.213361 10 1 0 3.138642 0.428755 -0.747122 11 6 0 -2.771672 -0.301474 -0.015054 12 1 0 -3.088945 0.040396 -1.031712 13 1 0 -3.151997 -1.335446 0.190558 14 1 0 -3.139511 0.412872 0.760993 --------------------------------------------------------------------- Rotational constants (GHZ): 14.2759935 1.5798813 1.4504735 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.2820349127 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = -0.102238602988 A.U. after 12 cycles Convg = 0.2813D-08 -V/T = 0.9956 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 0.002305061 0.000378661 -0.000337222 2 6 -0.002316989 0.000384953 0.000295868 3 1 -0.000758969 -0.000173817 -0.000290649 4 1 0.000752863 -0.000190714 0.000282565 5 8 -0.001049647 -0.000513865 0.001342779 6 8 0.001019753 -0.000442277 -0.001257111 7 6 -0.000551054 -0.000424457 -0.001064657 8 1 0.000189826 -0.000064571 0.000771701 9 1 0.000490383 0.001100279 -0.000412515 10 1 0.000641415 -0.000315288 0.000159340 11 6 0.000555201 -0.000509971 0.000951099 12 1 -0.000203057 -0.000049492 -0.000734188 13 1 -0.000456120 0.001113714 0.000448295 14 1 -0.000618665 -0.000293156 -0.000155306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002316989 RMS 0.000803879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001770642 RMS 0.000671703 Search for a local minimum. Step number 5 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.84D-04 DEPred=-1.87D-04 R= 1.52D+00 SS= 1.41D+00 RLast= 1.93D-01 DXNew= 8.4853D-01 5.7776D-01 Trust test= 1.52D+00 RLast= 1.93D-01 DXMaxT set to 5.78D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.01295 0.01295 0.01301 0.02510 Eigenvalues --- 0.02621 0.03209 0.10116 0.10372 0.10840 Eigenvalues --- 0.10911 0.15622 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16115 0.16615 0.18868 0.22000 Eigenvalues --- 0.23098 0.25008 0.30230 0.33875 0.34415 Eigenvalues --- 0.37075 0.37227 0.37230 0.37230 0.37231 Eigenvalues --- 0.39458 0.40989 0.40999 0.44388 0.65473 Eigenvalues --- 0.81189 RFO step: Lambda=-2.41734062D-04 EMin= 2.42328323D-03 Quartic linear search produced a step of 1.10329. Iteration 1 RMS(Cart)= 0.10141158 RMS(Int)= 0.00690180 Iteration 2 RMS(Cart)= 0.00729606 RMS(Int)= 0.00003689 Iteration 3 RMS(Cart)= 0.00002856 RMS(Int)= 0.00003202 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54821 -0.00128 -0.00421 0.00310 -0.00111 2.54710 R2 2.07283 0.00025 -0.00248 0.00213 -0.00035 2.07247 R3 2.61384 0.00028 -0.00145 0.00486 0.00341 2.61725 R4 2.07278 0.00026 -0.00245 0.00210 -0.00035 2.07243 R5 2.61393 0.00030 -0.00114 0.00414 0.00299 2.61692 R6 2.69002 -0.00066 0.00143 -0.00165 -0.00022 2.68980 R7 2.68998 -0.00063 0.00175 -0.00219 -0.00044 2.68954 R8 2.11392 -0.00077 -0.00190 -0.00099 -0.00289 2.11103 R9 2.11784 -0.00125 -0.00185 -0.00126 -0.00311 2.11473 R10 2.11084 -0.00034 -0.00119 0.00012 -0.00107 2.10977 R11 2.11373 -0.00075 -0.00187 -0.00095 -0.00282 2.11091 R12 2.11786 -0.00127 -0.00171 -0.00141 -0.00312 2.11474 R13 2.11095 -0.00034 -0.00122 0.00009 -0.00114 2.10982 A1 2.13361 0.00040 -0.00169 0.00219 0.00041 2.13402 A2 2.08665 0.00077 -0.00124 0.00461 0.00329 2.08994 A3 2.06292 -0.00117 0.00298 -0.00677 -0.00388 2.05904 A4 2.13375 0.00039 -0.00186 0.00240 0.00046 2.13421 A5 2.08671 0.00077 -0.00118 0.00443 0.00316 2.08987 A6 2.06271 -0.00116 0.00310 -0.00681 -0.00380 2.05892 A7 1.98578 -0.00177 -0.00542 -0.00137 -0.00679 1.97899 A8 1.98517 -0.00171 -0.00471 -0.00203 -0.00674 1.97843 A9 1.91971 0.00017 0.00922 0.00223 0.01146 1.93116 A10 1.81239 0.00014 -0.00193 0.00106 -0.00089 1.81150 A11 1.94935 -0.00099 0.00001 -0.01158 -0.01157 1.93778 A12 1.93081 0.00007 -0.00298 0.00269 -0.00030 1.93051 A13 1.92056 0.00033 -0.00348 0.00237 -0.00110 1.91946 A14 1.92883 0.00027 -0.00064 0.00316 0.00250 1.93133 A15 1.92131 0.00012 0.00888 0.00161 0.01049 1.93180 A16 1.81195 0.00016 -0.00131 0.00090 -0.00042 1.81154 A17 1.94770 -0.00093 0.00027 -0.01111 -0.01084 1.93686 A18 1.93101 0.00006 -0.00306 0.00271 -0.00037 1.93064 A19 1.92046 0.00033 -0.00370 0.00262 -0.00107 1.91939 A20 1.92920 0.00024 -0.00085 0.00317 0.00231 1.93151 D1 -0.00124 0.00023 -0.03339 0.00735 -0.02604 -0.02728 D2 -3.13669 0.00023 -0.01275 0.00195 -0.01080 3.13569 D3 -3.13689 0.00023 -0.01272 0.00215 -0.01057 3.13572 D4 0.01084 0.00022 0.00792 -0.00325 0.00466 0.01550 D5 -3.08548 0.00006 0.00728 0.01472 0.02199 -3.06348 D6 0.06182 0.00005 0.02708 0.00970 0.03678 0.09860 D7 -3.08439 0.00006 0.00679 0.01439 0.02117 -3.06321 D8 0.06310 0.00004 0.02656 0.00918 0.03574 0.09884 D9 1.26450 -0.00058 -0.08568 -0.07661 -0.16231 1.10219 D10 -2.95210 -0.00034 -0.08582 -0.07182 -0.15765 -3.10974 D11 -0.87332 -0.00044 -0.08771 -0.07328 -0.16097 -1.03428 D12 1.24223 -0.00052 -0.07975 -0.06923 -0.14900 1.09323 D13 -2.97360 -0.00030 -0.07980 -0.06481 -0.14461 -3.11821 D14 -0.89546 -0.00039 -0.08144 -0.06608 -0.14750 -1.04296 Item Value Threshold Converged? Maximum Force 0.001771 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.293267 0.001800 NO RMS Displacement 0.102032 0.001200 NO Predicted change in Energy=-2.628714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504814 0.936409 0.021171 2 6 0 -0.159232 0.922590 0.098377 3 1 0 -2.082258 1.868746 0.029530 4 1 0 0.434050 1.843574 0.148581 5 8 0 -2.201492 -0.258667 -0.046842 6 8 0 0.516949 -0.285891 0.090476 7 6 0 -3.603024 -0.086255 -0.225709 8 1 0 -3.816967 0.414954 -1.200878 9 1 0 -4.002756 -1.131493 -0.223979 10 1 0 -4.043981 0.505437 0.612086 11 6 0 1.920843 -0.148155 0.279495 12 1 0 2.142549 0.295419 1.280436 13 1 0 2.302300 -1.198563 0.220730 14 1 0 2.372584 0.480702 -0.524848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347866 0.000000 3 H 1.096705 2.144289 0.000000 4 H 2.144383 1.096684 2.519249 0.000000 5 O 1.384989 2.363743 2.132120 3.376935 0.000000 6 O 2.363546 1.384814 3.376692 2.131870 2.722044 7 C 2.347185 3.603124 2.489961 4.490245 1.423380 8 H 2.666715 3.914688 2.576166 4.683283 2.096502 9 H 3.252081 4.369879 3.571276 5.354911 2.009416 10 H 2.642402 3.940709 2.458931 4.696617 2.100668 11 C 3.602518 2.346489 4.489453 2.488910 4.136709 12 H 3.911506 2.662481 4.678581 2.568433 4.575956 13 H 4.369445 3.251677 5.354371 3.570737 4.608595 14 H 3.942084 2.644574 4.698895 2.463501 4.658039 6 7 8 9 10 6 O 0.000000 7 C 4.136908 0.000000 8 H 4.576200 1.117110 0.000000 9 H 4.608868 1.119067 1.838571 0.000000 10 H 4.658365 1.116442 1.829360 1.838544 0.000000 11 C 1.423242 5.547267 5.952399 6.025734 6.009736 12 H 2.096784 5.951955 6.456550 6.485686 6.226071 13 H 2.009332 6.025727 6.486126 6.321076 6.582709 14 H 2.099921 6.009893 6.226707 6.582906 6.516559 11 12 13 14 11 C 0.000000 12 H 1.117047 0.000000 13 H 1.119072 1.838609 0.000000 14 H 1.116467 1.829288 1.838684 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673483 0.753543 -0.017742 2 6 0 -0.673915 0.753348 0.017789 3 1 0 1.258355 1.680848 -0.045894 4 1 0 -1.259224 1.680356 0.045799 5 8 0 1.360315 -0.448832 -0.045095 6 8 0 -1.360227 -0.449119 0.045295 7 6 0 2.773691 -0.293795 0.020802 8 1 0 3.073841 0.174666 0.989507 9 1 0 3.160442 -1.341747 -0.046513 10 1 0 3.149526 0.320296 -0.832476 11 6 0 -2.773418 -0.293834 -0.021000 12 1 0 -3.073140 0.182863 -0.985738 13 1 0 -3.160078 -1.342365 0.037298 14 1 0 -3.149466 0.313119 0.837310 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3714168 1.5767038 1.4490284 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.2704692824 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = -0.102503042130 A.U. after 12 cycles Convg = 0.4233D-08 -V/T = 0.9956 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 0.001715315 -0.001098639 0.000975454 2 6 -0.001952582 -0.000901694 -0.001081865 3 1 -0.000698072 0.000104986 -0.000754773 4 1 0.000679655 0.000088320 0.000758302 5 8 0.000223578 0.001105185 0.000524718 6 8 -0.000220235 0.000981503 -0.000399577 7 6 -0.000322819 -0.000395228 -0.000637010 8 1 0.000201894 0.000007078 -0.000119461 9 1 0.000052867 0.000188518 0.000013592 10 1 0.000206968 0.000093713 0.000554361 11 6 0.000487426 -0.000493374 0.000556793 12 1 -0.000189904 -0.000008257 0.000161138 13 1 -0.000032661 0.000199436 -0.000008240 14 1 -0.000151431 0.000128453 -0.000543431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952582 RMS 0.000656024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001409235 RMS 0.000421314 Search for a local minimum. Step number 6 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -2.64D-04 DEPred=-2.63D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 3.84D-01 DXNew= 9.7168D-01 1.1509D+00 Trust test= 1.01D+00 RLast= 3.84D-01 DXMaxT set to 9.72D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00256 0.01295 0.01295 0.01301 0.02512 Eigenvalues --- 0.02680 0.03295 0.10129 0.10404 0.10836 Eigenvalues --- 0.10890 0.15640 0.15949 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16623 0.19243 0.22001 Eigenvalues --- 0.22961 0.25017 0.30153 0.33875 0.34457 Eigenvalues --- 0.36916 0.37229 0.37230 0.37230 0.37232 Eigenvalues --- 0.40014 0.40989 0.40994 0.44584 0.64898 Eigenvalues --- 0.79637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.71600248D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10147 -0.10147 Iteration 1 RMS(Cart)= 0.01449960 RMS(Int)= 0.00013831 Iteration 2 RMS(Cart)= 0.00016602 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000509 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54710 -0.00141 -0.00011 -0.00268 -0.00279 2.54431 R2 2.07247 0.00045 -0.00004 0.00096 0.00092 2.07339 R3 2.61725 -0.00106 0.00035 -0.00204 -0.00169 2.61556 R4 2.07243 0.00048 -0.00004 0.00103 0.00099 2.07342 R5 2.61692 -0.00076 0.00030 -0.00129 -0.00099 2.61593 R6 2.68980 -0.00013 -0.00002 0.00084 0.00081 2.69061 R7 2.68954 0.00012 -0.00004 0.00143 0.00138 2.69092 R8 2.11103 0.00007 -0.00029 -0.00007 -0.00036 2.11067 R9 2.11473 -0.00019 -0.00032 -0.00050 -0.00081 2.11392 R10 2.10977 0.00038 -0.00011 0.00070 0.00059 2.11036 R11 2.11091 0.00010 -0.00029 0.00001 -0.00027 2.11064 R12 2.11474 -0.00020 -0.00032 -0.00048 -0.00080 2.11394 R13 2.10982 0.00040 -0.00012 0.00074 0.00063 2.11044 A1 2.13402 0.00056 0.00004 0.00271 0.00274 2.13676 A2 2.08994 0.00012 0.00033 -0.00003 0.00029 2.09023 A3 2.05904 -0.00067 -0.00039 -0.00251 -0.00292 2.05612 A4 2.13421 0.00050 0.00005 0.00238 0.00241 2.13662 A5 2.08987 0.00015 0.00032 0.00012 0.00043 2.09030 A6 2.05892 -0.00064 -0.00039 -0.00233 -0.00273 2.05619 A7 1.97899 -0.00034 -0.00069 -0.00006 -0.00075 1.97824 A8 1.97843 -0.00006 -0.00068 0.00103 0.00034 1.97877 A9 1.93116 -0.00019 0.00116 0.00001 0.00117 1.93234 A10 1.81150 0.00015 -0.00009 0.00139 0.00130 1.81280 A11 1.93778 -0.00064 -0.00117 -0.00302 -0.00419 1.93358 A12 1.93051 0.00013 -0.00003 0.00030 0.00027 1.93078 A13 1.91946 0.00041 -0.00011 0.00147 0.00136 1.92082 A14 1.93133 0.00011 0.00025 -0.00022 0.00003 1.93136 A15 1.93180 -0.00020 0.00106 -0.00005 0.00101 1.93281 A16 1.81154 0.00016 -0.00004 0.00145 0.00140 1.81294 A17 1.93686 -0.00055 -0.00110 -0.00250 -0.00360 1.93326 A18 1.93064 0.00010 -0.00004 0.00007 0.00003 1.93067 A19 1.91939 0.00040 -0.00011 0.00143 0.00132 1.92072 A20 1.93151 0.00007 0.00023 -0.00044 -0.00021 1.93130 D1 -0.02728 0.00072 -0.00264 0.02114 0.01851 -0.00878 D2 3.13569 0.00042 -0.00110 0.01176 0.01067 -3.13683 D3 3.13572 0.00042 -0.00107 0.01164 0.01056 -3.13690 D4 0.01550 0.00013 0.00047 0.00226 0.00273 0.01823 D5 -3.06348 0.00017 0.00223 0.00744 0.00966 -3.05382 D6 0.09860 -0.00013 0.00373 -0.00172 0.00202 0.10062 D7 -3.06321 0.00016 0.00215 0.00724 0.00939 -3.05383 D8 0.09884 -0.00013 0.00363 -0.00179 0.00184 0.10069 D9 1.10219 -0.00014 -0.01647 -0.01107 -0.02755 1.07464 D10 -3.10974 0.00001 -0.01600 -0.00992 -0.02592 -3.13566 D11 -1.03428 -0.00010 -0.01633 -0.01088 -0.02720 -1.06149 D12 1.09323 -0.00010 -0.01512 -0.00905 -0.02417 1.06906 D13 -3.11821 0.00002 -0.01467 -0.00818 -0.02285 -3.14106 D14 -1.04296 -0.00008 -0.01497 -0.00910 -0.02407 -1.06703 Item Value Threshold Converged? Maximum Force 0.001409 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.040554 0.001800 NO RMS Displacement 0.014506 0.001200 NO Predicted change in Energy=-2.800969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504642 0.935419 0.023658 2 6 0 -0.160214 0.922071 0.095058 3 1 0 -2.084666 1.866763 0.024973 4 1 0 0.435051 1.842090 0.150657 5 8 0 -2.201233 -0.258972 -0.038814 6 8 0 0.516640 -0.285406 0.083597 7 6 0 -3.602227 -0.085979 -0.224620 8 1 0 -3.811382 0.434257 -1.190599 9 1 0 -4.000944 -1.130938 -0.245440 10 1 0 -4.046585 0.488437 0.623751 11 6 0 1.920447 -0.148043 0.278945 12 1 0 2.138281 0.313365 1.272485 13 1 0 2.300692 -1.199399 0.240976 14 1 0 2.375533 0.465141 -0.536003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346389 0.000000 3 H 1.097192 2.144964 0.000000 4 H 2.144899 1.097208 2.522971 0.000000 5 O 1.384092 2.361894 2.129884 3.376441 0.000000 6 O 2.362115 1.384292 3.376694 2.130115 2.720757 7 C 2.346222 3.600808 2.485657 4.489755 1.423811 8 H 2.654548 3.901526 2.551711 4.670455 2.097559 9 H 3.251733 4.368294 3.568116 5.354796 2.010467 10 H 2.649788 3.946066 2.471324 4.705449 2.098318 11 C 3.601430 2.346936 4.490532 2.486662 4.135398 12 H 3.900951 2.653288 4.669327 2.548822 4.569295 13 H 4.368666 3.252381 5.355312 3.569233 4.607604 14 H 3.948436 2.652741 4.708781 2.476482 4.660292 6 7 8 9 10 6 O 0.000000 7 C 4.135195 0.000000 8 H 4.568727 1.116918 0.000000 9 H 4.607793 1.118637 1.838232 0.000000 10 H 4.659788 1.116755 1.830333 1.838465 0.000000 11 C 1.423974 5.545932 5.945796 6.025274 6.010779 12 H 2.098023 5.945943 6.440488 6.486925 6.221260 13 H 2.010719 6.025026 6.486577 6.320752 6.578999 14 H 2.098263 6.011182 6.221524 6.579617 6.526038 11 12 13 14 11 C 0.000000 12 H 1.116903 0.000000 13 H 1.118649 1.838163 0.000000 14 H 1.116798 1.830288 1.838475 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673121 0.752667 -0.019882 2 6 0 -0.672683 0.752857 0.019833 3 1 0 1.261218 1.678688 -0.041277 4 1 0 -1.260402 1.679136 0.041267 5 8 0 1.359378 -0.448910 -0.051075 6 8 0 -1.359460 -0.448652 0.051074 7 6 0 2.772731 -0.293532 0.023276 8 1 0 3.066494 0.194959 0.983789 9 1 0 3.160348 -1.341961 -0.020284 10 1 0 3.151891 0.302945 -0.841359 11 6 0 -2.773005 -0.293516 -0.023250 12 1 0 -3.066949 0.200059 -0.981088 13 1 0 -3.160308 -1.342299 0.014532 14 1 0 -3.152617 0.298122 0.844562 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3821334 1.5777053 1.4501932 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.2984885672 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = -0.102540302897 A.U. after 11 cycles Convg = 0.4511D-08 -V/T = 0.9956 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 0.000001484 0.000032808 0.000531533 2 6 0.000251407 -0.000052677 -0.000535821 3 1 -0.000284026 0.000132277 -0.000423360 4 1 0.000303967 0.000059696 0.000434209 5 8 -0.000575759 -0.000133119 0.000202006 6 8 0.000586889 0.000005043 -0.000159088 7 6 -0.000077552 -0.000150304 -0.000272419 8 1 0.000123447 0.000017607 -0.000154633 9 1 0.000097830 -0.000017745 0.000036879 10 1 0.000045259 0.000080560 0.000333872 11 6 -0.000100491 -0.000069144 0.000212139 12 1 -0.000155516 0.000004150 0.000154843 13 1 -0.000141074 -0.000002526 -0.000050101 14 1 -0.000075864 0.000093374 -0.000310060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586889 RMS 0.000242654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000654505 RMS 0.000218687 Search for a local minimum. Step number 7 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -3.73D-05 DEPred=-2.80D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 6.86D-02 DXNew= 1.6342D+00 2.0587D-01 Trust test= 1.33D+00 RLast= 6.86D-02 DXMaxT set to 9.72D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00260 0.01294 0.01295 0.01310 0.02111 Eigenvalues --- 0.02514 0.02735 0.10142 0.10412 0.10835 Eigenvalues --- 0.10901 0.15640 0.15946 0.16000 0.16000 Eigenvalues --- 0.16000 0.16114 0.17031 0.17890 0.22005 Eigenvalues --- 0.22476 0.25272 0.30084 0.33875 0.34125 Eigenvalues --- 0.36896 0.37225 0.37230 0.37231 0.37233 Eigenvalues --- 0.39595 0.40989 0.41308 0.45504 0.70142 Eigenvalues --- 0.84187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.90235203D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50734 -0.52073 0.01339 Iteration 1 RMS(Cart)= 0.00609501 RMS(Int)= 0.00003061 Iteration 2 RMS(Cart)= 0.00010258 RMS(Int)= 0.00000609 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000609 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54431 0.00065 -0.00140 0.00147 0.00007 2.54438 R2 2.07339 0.00026 0.00047 0.00048 0.00095 2.07434 R3 2.61556 0.00036 -0.00091 0.00186 0.00095 2.61651 R4 2.07342 0.00024 0.00051 0.00035 0.00086 2.07428 R5 2.61593 0.00003 -0.00054 0.00053 -0.00001 2.61592 R6 2.69061 -0.00019 0.00042 -0.00008 0.00033 2.69095 R7 2.69092 -0.00046 0.00071 -0.00117 -0.00047 2.69045 R8 2.11067 0.00012 -0.00015 0.00019 0.00004 2.11071 R9 2.11392 -0.00002 -0.00037 -0.00020 -0.00057 2.11335 R10 2.11036 0.00028 0.00031 0.00063 0.00094 2.11131 R11 2.11064 0.00011 -0.00010 0.00013 0.00003 2.11067 R12 2.11394 -0.00004 -0.00036 -0.00027 -0.00064 2.11331 R13 2.11044 0.00025 0.00033 0.00049 0.00083 2.11127 A1 2.13676 0.00011 0.00138 0.00004 0.00141 2.13817 A2 2.09023 0.00020 0.00010 0.00093 0.00102 2.09125 A3 2.05612 -0.00030 -0.00143 -0.00093 -0.00237 2.05376 A4 2.13662 0.00016 0.00122 0.00058 0.00178 2.13840 A5 2.09030 0.00017 0.00018 0.00068 0.00084 2.09114 A6 2.05619 -0.00033 -0.00133 -0.00121 -0.00256 2.05363 A7 1.97824 0.00008 -0.00029 0.00065 0.00036 1.97860 A8 1.97877 -0.00022 0.00026 -0.00134 -0.00108 1.97769 A9 1.93234 -0.00014 0.00044 -0.00018 0.00027 1.93260 A10 1.81280 -0.00011 0.00067 -0.00141 -0.00074 1.81207 A11 1.93358 -0.00023 -0.00197 -0.00023 -0.00220 1.93138 A12 1.93078 0.00012 0.00014 0.00027 0.00041 1.93119 A13 1.92082 0.00025 0.00071 0.00132 0.00203 1.92285 A14 1.93136 0.00009 -0.00002 0.00006 0.00004 1.93140 A15 1.93281 -0.00017 0.00037 -0.00048 -0.00011 1.93270 A16 1.81294 -0.00016 0.00072 -0.00179 -0.00108 1.81186 A17 1.93326 -0.00024 -0.00168 -0.00052 -0.00220 1.93106 A18 1.93067 0.00016 0.00002 0.00064 0.00066 1.93133 A19 1.92072 0.00027 0.00068 0.00157 0.00225 1.92297 A20 1.93130 0.00012 -0.00014 0.00040 0.00026 1.93156 D1 -0.00878 0.00043 0.00974 0.01273 0.02247 0.01370 D2 -3.13683 0.00027 0.00556 0.00875 0.01431 -3.12252 D3 -3.13690 0.00028 0.00550 0.00900 0.01451 -3.12240 D4 0.01823 0.00012 0.00132 0.00503 0.00634 0.02457 D5 -3.05382 0.00013 0.00461 0.00790 0.01249 -3.04133 D6 0.10062 -0.00002 0.00053 0.00434 0.00488 0.10550 D7 -3.05383 0.00013 0.00448 0.00792 0.01239 -3.04144 D8 0.10069 -0.00002 0.00046 0.00412 0.00458 0.10527 D9 1.07464 0.00001 -0.01180 -0.00129 -0.01309 1.06155 D10 -3.13566 0.00002 -0.01104 -0.00185 -0.01289 3.13464 D11 -1.06149 -0.00005 -0.01165 -0.00269 -0.01434 -1.07582 D12 1.06906 0.00003 -0.01027 0.00001 -0.01026 1.05880 D13 -3.14106 0.00003 -0.00966 -0.00050 -0.01016 3.13197 D14 -1.06703 -0.00004 -0.01024 -0.00130 -0.01154 -1.07857 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.020829 0.001800 NO RMS Displacement 0.006094 0.001200 NO Predicted change in Energy=-1.398008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504232 0.935060 0.026711 2 6 0 -0.159421 0.921472 0.091266 3 1 0 -2.085130 1.866428 0.020068 4 1 0 0.437688 1.840389 0.153855 5 8 0 -2.203033 -0.259015 -0.027792 6 8 0 0.518317 -0.285425 0.073311 7 6 0 -3.602861 -0.085734 -0.223227 8 1 0 -3.805448 0.437206 -1.189171 9 1 0 -4.000362 -1.130710 -0.249559 10 1 0 -4.051658 0.485479 0.625628 11 6 0 1.920469 -0.147361 0.278019 12 1 0 2.131239 0.315749 1.272307 13 1 0 2.300036 -1.198742 0.244087 14 1 0 2.379148 0.464010 -0.536878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346428 0.000000 3 H 1.097694 2.146244 0.000000 4 H 2.146356 1.097664 2.526497 0.000000 5 O 1.384597 2.363065 2.129249 3.378447 0.000000 6 O 2.362722 1.384287 3.378052 2.128866 2.723356 7 C 2.347069 3.601479 2.484680 4.492013 1.423987 8 H 2.649872 3.894553 2.542524 4.666567 2.097917 9 H 3.251830 4.368117 3.567023 5.355975 2.009832 10 H 2.655223 3.952865 2.478096 4.713023 2.097294 11 C 3.600468 2.345895 4.490736 2.482983 4.136334 12 H 3.892519 2.647429 4.663740 2.538420 4.561417 13 H 4.367244 3.250784 5.354917 3.565501 4.608106 14 H 3.952235 2.654839 4.712403 2.478064 4.666725 6 7 8 9 10 6 O 0.000000 7 C 4.136655 0.000000 8 H 4.561907 1.116939 0.000000 9 H 4.608385 1.118336 1.838266 0.000000 10 H 4.667335 1.117255 1.832060 1.838655 0.000000 11 C 1.423727 5.546370 5.939738 6.025078 6.015615 12 H 2.097741 5.939504 6.427898 6.481115 6.218940 13 H 2.009437 6.025062 6.481319 6.320074 6.582264 14 H 2.096825 6.015399 6.218958 6.582085 6.535071 11 12 13 14 11 C 0.000000 12 H 1.116917 0.000000 13 H 1.118313 1.838317 0.000000 14 H 1.117236 1.832100 1.838725 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672491 0.752448 -0.022174 2 6 0 -0.673205 0.752125 0.022198 3 1 0 1.262075 1.678273 -0.035300 4 1 0 -1.263436 1.677501 0.035287 5 8 0 1.360443 -0.448563 -0.059655 6 8 0 -1.360301 -0.449021 0.059587 7 6 0 2.773281 -0.293036 0.026596 8 1 0 3.058931 0.198797 0.987875 9 1 0 3.160273 -1.341637 -0.010128 10 1 0 3.158156 0.299734 -0.838709 11 6 0 -2.772834 -0.293057 -0.026562 12 1 0 -3.058255 0.201599 -0.986434 13 1 0 -3.159777 -1.341753 0.007129 14 1 0 -3.157500 0.297284 0.840472 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3784657 1.5770877 1.4499848 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.2900644175 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = -0.102556419414 A.U. after 11 cycles Convg = 0.4045D-08 -V/T = 0.9956 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 -0.000487000 -0.000080362 0.000114064 2 6 0.000088376 0.000104996 -0.000149632 3 1 0.000058193 -0.000046483 -0.000043968 4 1 -0.000087981 0.000021328 0.000038668 5 8 -0.000060736 0.000190220 0.000092529 6 8 0.000029753 -0.000022692 -0.000090272 7 6 0.000275623 0.000121131 0.000000376 8 1 0.000025482 0.000024733 -0.000021282 9 1 -0.000062113 -0.000170216 0.000019088 10 1 0.000043583 0.000015417 -0.000031029 11 6 0.000021226 -0.000020468 0.000025580 12 1 0.000014794 0.000023509 0.000045545 13 1 0.000129914 -0.000186643 -0.000023460 14 1 0.000010886 0.000025531 0.000023794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487000 RMS 0.000115433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000341517 RMS 0.000116000 Search for a local minimum. Step number 8 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.61D-05 DEPred=-1.40D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 4.74D-02 DXNew= 1.6342D+00 1.4219D-01 Trust test= 1.15D+00 RLast= 4.74D-02 DXMaxT set to 9.72D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00254 0.00962 0.01295 0.01296 0.02111 Eigenvalues --- 0.02516 0.02720 0.10151 0.10517 0.10846 Eigenvalues --- 0.10904 0.15637 0.15999 0.16000 0.16000 Eigenvalues --- 0.16052 0.16235 0.17031 0.18261 0.22006 Eigenvalues --- 0.22612 0.26030 0.30375 0.33879 0.34527 Eigenvalues --- 0.37183 0.37225 0.37230 0.37231 0.37381 Eigenvalues --- 0.39131 0.40989 0.43267 0.46445 0.70331 Eigenvalues --- 0.84219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.61868454D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06199 0.12545 -0.24849 0.06105 Iteration 1 RMS(Cart)= 0.00876838 RMS(Int)= 0.00004773 Iteration 2 RMS(Cart)= 0.00006963 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54438 0.00020 -0.00045 0.00053 0.00008 2.54446 R2 2.07434 -0.00007 0.00025 -0.00018 0.00007 2.07441 R3 2.61651 -0.00027 -0.00047 -0.00015 -0.00061 2.61589 R4 2.07428 -0.00003 0.00026 -0.00008 0.00018 2.07446 R5 2.61592 0.00026 -0.00037 0.00085 0.00048 2.61641 R6 2.69095 -0.00027 0.00019 -0.00068 -0.00050 2.69045 R7 2.69045 0.00017 0.00026 0.00016 0.00042 2.69087 R8 2.11071 0.00003 0.00011 -0.00001 0.00010 2.11081 R9 2.11335 0.00018 0.00000 0.00028 0.00028 2.11363 R10 2.11131 -0.00003 0.00023 -0.00004 0.00020 2.11150 R11 2.11067 0.00005 0.00012 0.00005 0.00018 2.11084 R12 2.11331 0.00022 0.00000 0.00037 0.00037 2.11368 R13 2.11127 0.00000 0.00024 0.00002 0.00026 2.11153 A1 2.13817 0.00001 0.00058 -0.00003 0.00054 2.13870 A2 2.09125 -0.00006 -0.00008 0.00005 -0.00004 2.09121 A3 2.05376 0.00005 -0.00046 -0.00002 -0.00048 2.05328 A4 2.13840 -0.00008 0.00053 -0.00044 0.00009 2.13849 A5 2.09114 -0.00001 -0.00006 0.00023 0.00016 2.09131 A6 2.05363 0.00009 -0.00044 0.00021 -0.00024 2.05339 A7 1.97860 -0.00015 0.00030 -0.00082 -0.00052 1.97808 A8 1.97769 0.00034 0.00041 0.00072 0.00113 1.97883 A9 1.93260 -0.00004 -0.00046 -0.00008 -0.00054 1.93206 A10 1.81207 0.00002 0.00025 -0.00016 0.00009 1.81215 A11 1.93138 -0.00004 -0.00022 -0.00041 -0.00063 1.93075 A12 1.93119 0.00004 0.00009 0.00030 0.00039 1.93159 A13 1.92285 0.00001 0.00045 0.00009 0.00054 1.92340 A14 1.93140 0.00002 -0.00014 0.00025 0.00011 1.93150 A15 1.93270 -0.00001 -0.00046 0.00003 -0.00043 1.93227 A16 1.81186 0.00010 0.00022 0.00026 0.00048 1.81234 A17 1.93106 0.00001 -0.00015 -0.00018 -0.00033 1.93073 A18 1.93133 -0.00002 0.00007 0.00003 0.00010 1.93144 A19 1.92297 -0.00003 0.00045 -0.00011 0.00034 1.92331 A20 1.93156 -0.00003 -0.00016 -0.00002 -0.00018 1.93138 D1 0.01370 0.00010 0.00645 0.00412 0.01057 0.02427 D2 -3.12252 0.00007 0.00355 0.00347 0.00702 -3.11549 D3 -3.12240 0.00007 0.00352 0.00336 0.00688 -3.11552 D4 0.02457 0.00005 0.00062 0.00271 0.00333 0.02790 D5 -3.04133 0.00012 0.00124 0.01001 0.01124 -3.03009 D6 0.10550 0.00009 -0.00157 0.00928 0.00772 0.11322 D7 -3.04144 0.00012 0.00123 0.00991 0.01114 -3.03030 D8 0.10527 0.00010 -0.00155 0.00930 0.00776 0.11303 D9 1.06155 0.00000 0.00393 -0.00115 0.00279 1.06434 D10 3.13464 0.00004 0.00397 -0.00093 0.00304 3.13767 D11 -1.07582 0.00005 0.00384 -0.00093 0.00290 -1.07292 D12 1.05880 0.00001 0.00393 -0.00017 0.00376 1.06256 D13 3.13197 0.00004 0.00392 0.00003 0.00395 3.13592 D14 -1.07857 0.00006 0.00378 0.00007 0.00385 -1.07472 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.021390 0.001800 NO RMS Displacement 0.008777 0.001200 NO Predicted change in Energy=-4.297928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505042 0.935711 0.029853 2 6 0 -0.159887 0.922761 0.087929 3 1 0 -2.086701 1.866629 0.020800 4 1 0 0.437015 1.841807 0.152239 5 8 0 -2.203414 -0.258484 -0.018976 6 8 0 0.518725 -0.283854 0.065020 7 6 0 -3.601922 -0.086028 -0.222501 8 1 0 -3.799062 0.427205 -1.194818 9 1 0 -4.000441 -1.130966 -0.239675 10 1 0 -4.053429 0.494454 0.618731 11 6 0 1.920173 -0.148044 0.277456 12 1 0 2.126074 0.304429 1.277748 13 1 0 2.300478 -1.199009 0.233821 14 1 0 2.382185 0.472193 -0.529003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346470 0.000000 3 H 1.097733 2.146626 0.000000 4 H 2.146525 1.097758 2.527258 0.000000 5 O 1.384272 2.362788 2.128687 3.378224 0.000000 6 O 2.363093 1.384543 3.378576 2.129018 2.723552 7 C 2.346176 3.600226 2.483538 4.491101 1.423724 8 H 2.649703 3.890323 2.545948 4.664762 2.097348 9 H 3.251279 4.367490 3.565925 5.355556 2.009786 10 H 2.652502 3.952830 2.471519 4.711376 2.096698 11 C 3.601101 2.347167 4.492195 2.484944 4.135702 12 H 3.891113 2.650212 4.665604 2.546218 4.554429 13 H 4.368136 3.252167 5.356384 3.567312 4.607985 14 H 3.954453 2.654383 4.713563 2.474595 4.671374 6 7 8 9 10 6 O 0.000000 7 C 4.135400 0.000000 8 H 4.553689 1.116993 0.000000 9 H 4.607960 1.118484 1.838681 0.000000 10 H 4.670862 1.117358 1.832536 1.838929 0.000000 11 C 1.423948 5.545028 5.933646 6.023887 6.017740 12 H 2.097703 5.934066 6.421518 6.472798 6.217449 13 H 2.010135 6.023726 6.472246 6.319051 6.586965 14 H 2.096892 6.017898 6.217166 6.587241 6.537195 11 12 13 14 11 C 0.000000 12 H 1.117010 0.000000 13 H 1.118509 1.838621 0.000000 14 H 1.117375 1.832508 1.838884 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673092 0.752710 -0.024634 2 6 0 -0.672479 0.752968 0.024555 3 1 0 1.263722 1.677949 -0.034932 4 1 0 -1.262570 1.678581 0.034942 5 8 0 1.360098 -0.448319 -0.066572 6 8 0 -1.360206 -0.447965 0.066406 7 6 0 2.772161 -0.293956 0.029550 8 1 0 3.051626 0.188251 0.997563 9 1 0 3.159389 -1.342298 -0.015628 10 1 0 3.161581 0.307572 -0.827775 11 6 0 -2.772553 -0.293920 -0.029374 12 1 0 -3.052469 0.190024 -0.996409 13 1 0 -3.159593 -1.342440 0.013840 14 1 0 -3.162147 0.305820 0.829145 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3548810 1.5776391 1.4505113 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.2923492576 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = -0.102562416271 A.U. after 11 cycles Convg = 0.2731D-08 -V/T = 0.9956 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 -0.000126825 0.000126621 -0.000094854 2 6 0.000471986 -0.000041316 0.000114468 3 1 0.000132909 0.000000245 0.000117525 4 1 -0.000107232 -0.000050071 -0.000115357 5 8 0.000037328 -0.000143288 0.000120380 6 8 -0.000016737 0.000054627 -0.000093213 7 6 -0.000012760 0.000040239 -0.000005051 8 1 -0.000054234 0.000000498 0.000021040 9 1 -0.000054954 -0.000066011 -0.000000801 10 1 -0.000044818 -0.000008926 -0.000109203 11 6 -0.000235598 0.000160041 -0.000017205 12 1 0.000015491 -0.000004917 -0.000042165 13 1 -0.000007611 -0.000049217 -0.000012855 14 1 0.000003055 -0.000018524 0.000117291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471986 RMS 0.000110481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000241283 RMS 0.000101987 Search for a local minimum. Step number 9 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -6.00D-06 DEPred=-4.30D-06 R= 1.40D+00 SS= 1.41D+00 RLast= 2.58D-02 DXNew= 1.6342D+00 7.7373D-02 Trust test= 1.40D+00 RLast= 2.58D-02 DXMaxT set to 9.72D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00209 0.00300 0.01295 0.01296 0.02516 Eigenvalues --- 0.02686 0.03019 0.10156 0.10526 0.10847 Eigenvalues --- 0.10919 0.15642 0.15999 0.16000 0.16001 Eigenvalues --- 0.16135 0.16235 0.17115 0.19388 0.22036 Eigenvalues --- 0.22931 0.28834 0.30337 0.33899 0.34688 Eigenvalues --- 0.36911 0.37209 0.37230 0.37231 0.37266 Eigenvalues --- 0.40306 0.40990 0.45860 0.66086 0.70680 Eigenvalues --- 0.84817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.50185614D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21038 0.09018 -0.17464 -0.19551 0.06958 Iteration 1 RMS(Cart)= 0.01762866 RMS(Int)= 0.00018927 Iteration 2 RMS(Cart)= 0.00031937 RMS(Int)= 0.00000738 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000738 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54446 0.00012 -0.00024 0.00029 0.00006 2.54452 R2 2.07441 -0.00007 0.00044 -0.00019 0.00025 2.07467 R3 2.61589 0.00022 -0.00029 -0.00002 -0.00032 2.61558 R4 2.07446 -0.00011 0.00045 -0.00017 0.00028 2.07474 R5 2.61641 -0.00024 -0.00023 0.00010 -0.00013 2.61627 R6 2.69045 0.00017 0.00011 -0.00024 -0.00013 2.69032 R7 2.69087 -0.00021 0.00015 -0.00013 0.00003 2.69090 R8 2.11081 -0.00001 0.00019 -0.00002 0.00017 2.11098 R9 2.11363 0.00008 0.00000 0.00040 0.00040 2.11403 R10 2.11150 -0.00007 0.00047 -0.00006 0.00042 2.11192 R11 2.11084 -0.00004 0.00021 -0.00001 0.00020 2.11104 R12 2.11368 0.00004 0.00000 0.00040 0.00040 2.11408 R13 2.11153 -0.00009 0.00046 -0.00005 0.00042 2.11195 A1 2.13870 -0.00011 0.00085 -0.00018 0.00066 2.13936 A2 2.09121 -0.00002 0.00011 0.00004 0.00012 2.09133 A3 2.05328 0.00013 -0.00091 0.00014 -0.00079 2.05249 A4 2.13849 -0.00003 0.00083 -0.00023 0.00058 2.13907 A5 2.09131 -0.00007 0.00012 0.00005 0.00016 2.09146 A6 2.05339 0.00010 -0.00090 0.00018 -0.00074 2.05264 A7 1.97808 0.00020 0.00038 -0.00020 0.00017 1.97825 A8 1.97883 -0.00021 0.00043 0.00003 0.00046 1.97928 A9 1.93206 0.00005 -0.00068 0.00015 -0.00054 1.93153 A10 1.81215 0.00002 0.00002 0.00016 0.00019 1.81234 A11 1.93075 0.00012 -0.00052 -0.00038 -0.00090 1.92985 A12 1.93159 -0.00004 0.00026 0.00015 0.00042 1.93200 A13 1.92340 -0.00010 0.00097 -0.00018 0.00079 1.92419 A14 1.93150 -0.00004 -0.00014 0.00011 -0.00002 1.93148 A15 1.93227 0.00002 -0.00073 0.00005 -0.00067 1.93160 A16 1.81234 -0.00005 -0.00002 0.00022 0.00021 1.81255 A17 1.93073 0.00009 -0.00043 -0.00023 -0.00066 1.93007 A18 1.93144 0.00000 0.00025 0.00011 0.00036 1.93180 A19 1.92331 -0.00006 0.00099 -0.00020 0.00079 1.92410 A20 1.93138 0.00001 -0.00015 0.00006 -0.00008 1.93130 D1 0.02427 -0.00005 0.01312 0.00583 0.01896 0.04323 D2 -3.11549 0.00000 0.00787 0.00526 0.01313 -3.10236 D3 -3.11552 0.00000 0.00787 0.00524 0.01311 -3.10240 D4 0.02790 0.00005 0.00263 0.00467 0.00728 0.03518 D5 -3.03009 0.00011 0.00581 0.01973 0.02553 -3.00456 D6 0.11322 0.00016 0.00079 0.01917 0.01996 0.13318 D7 -3.03030 0.00011 0.00578 0.01960 0.02537 -3.00493 D8 0.11303 0.00015 0.00075 0.01906 0.01982 0.13285 D9 1.06434 0.00003 0.00448 -0.00177 0.00271 1.06705 D10 3.13767 0.00001 0.00447 -0.00143 0.00304 3.14072 D11 -1.07292 0.00003 0.00408 -0.00139 0.00268 -1.07023 D12 1.06256 0.00003 0.00503 -0.00007 0.00496 1.06752 D13 3.13592 0.00002 0.00496 0.00021 0.00518 3.14110 D14 -1.07472 0.00004 0.00457 0.00030 0.00488 -1.06985 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.040673 0.001800 NO RMS Displacement 0.017677 0.001200 NO Predicted change in Energy=-7.240458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505409 0.937626 0.037045 2 6 0 -0.159662 0.925148 0.080332 3 1 0 -2.087846 1.868184 0.025176 4 1 0 0.437929 1.843794 0.146429 5 8 0 -2.204078 -0.256650 0.000800 6 8 0 0.519360 -0.280889 0.046140 7 6 0 -3.600090 -0.087059 -0.220965 8 1 0 -3.785755 0.407202 -1.205399 9 1 0 -3.999825 -1.131899 -0.221541 10 1 0 -4.059120 0.510389 0.604462 11 6 0 1.918411 -0.149035 0.276224 12 1 0 2.112706 0.282906 1.287968 13 1 0 2.300043 -1.198857 0.214830 14 1 0 2.388087 0.487946 -0.512875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346501 0.000000 3 H 1.097868 2.147150 0.000000 4 H 2.147014 1.097904 2.528801 0.000000 5 O 1.384105 2.362755 2.128150 3.378353 0.000000 6 O 2.363165 1.384473 3.378828 2.128606 2.723923 7 C 2.346111 3.598874 2.484038 4.490966 1.423654 8 H 2.650471 3.882000 2.555715 4.661624 2.096979 9 H 3.251448 4.366856 3.566095 5.355727 2.010027 10 H 2.650648 3.956326 2.462743 4.712877 2.096172 11 C 3.600081 2.347473 4.492470 2.485969 4.133080 12 H 3.883841 2.652266 4.663945 2.558194 4.536799 13 H 4.367794 3.252635 5.356891 3.567894 4.606590 14 H 3.957769 2.652181 4.714715 2.464979 4.680413 6 7 8 9 10 6 O 0.000000 7 C 4.132649 0.000000 8 H 4.535839 1.117084 0.000000 9 H 4.606399 1.118695 1.839195 0.000000 10 H 4.679778 1.117579 1.833296 1.839268 0.000000 11 C 1.423962 5.541200 5.919638 6.019910 6.022745 12 H 2.097320 5.920287 6.405011 6.453164 6.213724 13 H 2.010461 6.019766 6.452396 6.315318 6.596384 14 H 2.096603 6.022800 6.213086 6.596530 6.543350 11 12 13 14 11 C 0.000000 12 H 1.117116 0.000000 13 H 1.118722 1.839114 0.000000 14 H 1.117595 1.833279 1.839187 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672998 0.753865 -0.030154 2 6 0 -0.672157 0.754219 0.030027 3 1 0 1.264664 1.678637 -0.036507 4 1 0 -1.263082 1.679508 0.036542 5 8 0 1.359422 -0.446913 -0.082113 6 8 0 -1.359563 -0.446429 0.081825 7 6 0 2.770092 -0.295912 0.036214 8 1 0 3.036112 0.167552 1.017188 9 1 0 3.157361 -1.343709 -0.023977 10 1 0 3.170846 0.321607 -0.804648 11 6 0 -2.770638 -0.295856 -0.035912 12 1 0 -3.037335 0.167324 -1.016874 13 1 0 -3.157771 -1.343716 0.024565 14 1 0 -3.171437 0.321634 0.804971 --------------------------------------------------------------------- Rotational constants (GHZ): 14.2978821 1.5792359 1.4520667 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.3030271751 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = -0.102570778161 A.U. after 11 cycles Convg = 0.9142D-08 -V/T = 0.9956 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 -0.000109728 0.000272614 -0.000479089 2 6 0.000580306 0.000022656 0.000517975 3 1 0.000231800 -0.000015379 0.000381779 4 1 -0.000197619 -0.000071352 -0.000379743 5 8 0.000130387 -0.000374559 0.000148593 6 8 -0.000101448 -0.000097381 -0.000136339 7 6 -0.000100203 0.000065882 0.000037435 8 1 -0.000121126 -0.000037173 0.000117249 9 1 0.000005875 0.000084179 -0.000025253 10 1 -0.000102734 -0.000060393 -0.000260327 11 6 -0.000244495 0.000227313 -0.000054091 12 1 0.000071853 -0.000034100 -0.000153215 13 1 -0.000081437 0.000100955 0.000019314 14 1 0.000038569 -0.000083261 0.000265711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580306 RMS 0.000212859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000372228 RMS 0.000172648 Search for a local minimum. Step number 10 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -8.36D-06 DEPred=-7.24D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 5.43D-02 DXNew= 1.6342D+00 1.6293D-01 Trust test= 1.15D+00 RLast= 5.43D-02 DXMaxT set to 9.72D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00107 0.00258 0.01295 0.01296 0.02517 Eigenvalues --- 0.02686 0.04185 0.10163 0.10507 0.10849 Eigenvalues --- 0.10975 0.15645 0.15999 0.16000 0.16000 Eigenvalues --- 0.16043 0.16268 0.17185 0.20708 0.22037 Eigenvalues --- 0.22805 0.28559 0.30479 0.33898 0.34408 Eigenvalues --- 0.37119 0.37230 0.37231 0.37249 0.37440 Eigenvalues --- 0.40989 0.42336 0.45972 0.68389 0.71277 Eigenvalues --- 0.84412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.03421457D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.75317 1.35439 -0.69729 -0.53661 0.12634 Iteration 1 RMS(Cart)= 0.03253724 RMS(Int)= 0.00063675 Iteration 2 RMS(Cart)= 0.00101813 RMS(Int)= 0.00000783 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000783 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54452 0.00007 0.00045 -0.00005 0.00040 2.54492 R2 2.07467 -0.00014 0.00029 -0.00010 0.00019 2.07486 R3 2.61558 0.00037 0.00000 -0.00040 -0.00039 2.61518 R4 2.07474 -0.00019 0.00036 -0.00014 0.00021 2.07495 R5 2.61627 -0.00025 0.00069 -0.00090 -0.00021 2.61607 R6 2.69032 0.00034 -0.00048 0.00020 -0.00028 2.69003 R7 2.69090 -0.00018 0.00009 -0.00021 -0.00012 2.69078 R8 2.11098 -0.00010 0.00013 0.00015 0.00028 2.11127 R9 2.11403 -0.00008 0.00008 0.00073 0.00081 2.11483 R10 2.11192 -0.00018 0.00043 0.00006 0.00049 2.11241 R11 2.11104 -0.00014 0.00019 0.00012 0.00031 2.11136 R12 2.11408 -0.00012 0.00015 0.00065 0.00080 2.11488 R13 2.11195 -0.00022 0.00045 0.00004 0.00049 2.11244 A1 2.13936 -0.00020 0.00066 -0.00009 0.00055 2.13991 A2 2.09133 -0.00001 0.00030 -0.00018 0.00010 2.09143 A3 2.05249 0.00021 -0.00094 0.00026 -0.00070 2.05178 A4 2.13907 -0.00010 0.00038 0.00012 0.00048 2.13955 A5 2.09146 -0.00007 0.00043 -0.00028 0.00013 2.09159 A6 2.05264 0.00017 -0.00079 0.00016 -0.00065 2.05199 A7 1.97825 0.00020 -0.00038 0.00072 0.00034 1.97859 A8 1.97928 -0.00037 0.00066 0.00000 0.00065 1.97994 A9 1.93153 0.00014 -0.00050 -0.00036 -0.00087 1.93066 A10 1.81234 -0.00003 -0.00041 0.00065 0.00024 1.81258 A11 1.92985 0.00030 -0.00085 0.00007 -0.00079 1.92907 A12 1.93200 -0.00010 0.00047 0.00011 0.00057 1.93258 A13 1.92419 -0.00021 0.00107 -0.00024 0.00082 1.92501 A14 1.93148 -0.00008 0.00014 -0.00018 -0.00004 1.93144 A15 1.93160 0.00010 -0.00048 -0.00061 -0.00109 1.93051 A16 1.81255 -0.00011 -0.00014 0.00039 0.00025 1.81280 A17 1.93007 0.00024 -0.00065 0.00018 -0.00047 1.92960 A18 1.93180 -0.00004 0.00029 0.00023 0.00052 1.93232 A19 1.92410 -0.00017 0.00094 -0.00012 0.00083 1.92492 A20 1.93130 -0.00001 -0.00005 -0.00005 -0.00010 1.93120 D1 0.04323 -0.00028 0.01391 0.01299 0.02690 0.07014 D2 -3.10236 -0.00012 0.00906 0.01052 0.01958 -3.08279 D3 -3.10240 -0.00012 0.00900 0.01056 0.01956 -3.08285 D4 0.03518 0.00005 0.00414 0.00809 0.01223 0.04741 D5 -3.00456 0.00010 0.01006 0.03497 0.04502 -2.95954 D6 0.13318 0.00026 0.00537 0.03266 0.03804 0.17123 D7 -3.00493 0.00010 0.00997 0.03482 0.04478 -2.96015 D8 0.13285 0.00026 0.00534 0.03247 0.03782 0.17067 D9 1.06705 0.00005 0.00053 0.00696 0.00749 1.07454 D10 3.14072 -0.00002 0.00060 0.00727 0.00787 -3.13460 D11 -1.07023 0.00002 0.00011 0.00747 0.00758 -1.06266 D12 1.06752 0.00004 0.00179 0.00915 0.01094 1.07846 D13 3.14110 -0.00002 0.00182 0.00934 0.01116 -3.13093 D14 -1.06985 0.00002 0.00136 0.00959 0.01095 -1.05889 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.077750 0.001800 NO RMS Displacement 0.032735 0.001200 NO Predicted change in Energy=-1.047742D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505855 0.942203 0.049833 2 6 0 -0.159301 0.930477 0.067021 3 1 0 -2.089335 1.872202 0.036196 4 1 0 0.439288 1.848593 0.133328 5 8 0 -2.204548 -0.252278 0.035270 6 8 0 0.519796 -0.274672 0.013131 7 6 0 -3.595777 -0.089476 -0.218390 8 1 0 -3.761412 0.368432 -1.223923 9 1 0 -3.997756 -1.133455 -0.187485 10 1 0 -4.068227 0.538812 0.576347 11 6 0 1.914138 -0.151329 0.274069 12 1 0 2.087996 0.241762 1.305366 13 1 0 2.298331 -1.198200 0.179482 14 1 0 2.397415 0.515733 -0.481621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346714 0.000000 3 H 1.097968 2.147749 0.000000 4 H 2.147579 1.098018 2.530598 0.000000 5 O 1.383896 2.362827 2.127602 3.378335 0.000000 6 O 2.363344 1.384364 3.378930 2.128188 2.724526 7 C 2.346078 3.595988 2.486436 4.490164 1.423505 8 H 2.653150 3.867510 2.577803 4.656060 2.096347 9 H 3.251807 4.365584 3.567363 5.355641 2.010395 10 H 2.646827 3.961378 2.446570 4.714815 2.095682 11 C 3.597561 2.347834 4.492111 2.488911 4.126838 12 H 3.870754 2.656721 4.660388 2.583373 4.503682 13 H 4.366917 3.253286 5.357193 3.569470 4.603421 14 H 3.962301 2.647606 4.715832 2.447231 4.694154 6 7 8 9 10 6 O 0.000000 7 C 4.126239 0.000000 8 H 4.502514 1.117234 0.000000 9 H 4.602829 1.119122 1.840034 0.000000 10 H 4.693498 1.117838 1.834158 1.839805 0.000000 11 C 1.423900 5.532225 5.892877 6.010665 6.029623 12 H 2.096622 5.893795 6.374082 6.415310 6.206350 13 H 2.010911 6.010664 6.414388 6.307105 6.611185 14 H 2.096419 6.029421 6.205148 6.610941 6.551668 11 12 13 14 11 C 0.000000 12 H 1.117282 0.000000 13 H 1.119147 1.839931 0.000000 14 H 1.117854 1.834155 1.839685 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672723 0.756669 -0.039913 2 6 0 -0.671635 0.757121 0.039714 3 1 0 1.265607 1.680799 -0.042378 4 1 0 -1.263570 1.681917 0.042445 5 8 0 1.357819 -0.443754 -0.109180 6 8 0 -1.357981 -0.443143 0.108702 7 6 0 2.765339 -0.300364 0.047960 8 1 0 3.007669 0.127076 1.051345 9 1 0 3.152850 -1.346475 -0.041035 10 1 0 3.186187 0.346327 -0.760890 11 6 0 -2.766063 -0.300280 -0.047467 12 1 0 -3.009326 0.123707 -1.052145 13 1 0 -3.153664 -1.346061 0.045259 14 1 0 -3.186635 0.349010 0.759463 --------------------------------------------------------------------- Rotational constants (GHZ): 14.1671067 1.5829880 1.4556332 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.3267271003 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = -0.102583327947 A.U. after 12 cycles Convg = 0.3913D-08 -V/T = 0.9956 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 0.000109922 0.000333915 -0.001004495 2 6 0.000488242 -0.000006602 0.001058842 3 1 0.000290398 -0.000024473 0.000721741 4 1 -0.000248434 -0.000083886 -0.000720208 5 8 0.000305149 -0.000566215 0.000247651 6 8 -0.000262813 -0.000199747 -0.000245785 7 6 -0.000295695 0.000044962 0.000033243 8 1 -0.000202593 -0.000092256 0.000256211 9 1 0.000121747 0.000366236 -0.000075486 10 1 -0.000169215 -0.000141645 -0.000427294 11 6 -0.000153930 0.000245764 -0.000048036 12 1 0.000144432 -0.000074498 -0.000308567 13 1 -0.000206893 0.000380121 0.000085832 14 1 0.000079682 -0.000181676 0.000426350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058842 RMS 0.000363364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000595248 RMS 0.000282512 Search for a local minimum. Step number 11 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -1.25D-05 DEPred=-1.05D-05 R= 1.20D+00 SS= 1.41D+00 RLast= 9.54D-02 DXNew= 1.6342D+00 2.8615D-01 Trust test= 1.20D+00 RLast= 9.54D-02 DXMaxT set to 9.72D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00045 0.00269 0.01295 0.01297 0.02518 Eigenvalues --- 0.02689 0.04914 0.10170 0.10510 0.10851 Eigenvalues --- 0.11026 0.15643 0.15999 0.16000 0.16000 Eigenvalues --- 0.16076 0.16253 0.17197 0.20921 0.22038 Eigenvalues --- 0.22668 0.28588 0.30565 0.33898 0.34300 Eigenvalues --- 0.37181 0.37230 0.37231 0.37253 0.37918 Eigenvalues --- 0.40989 0.44257 0.46483 0.68060 0.76611 Eigenvalues --- 0.85593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.77228108D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.26148 -4.45209 5.41755 -1.37217 -0.85477 Iteration 1 RMS(Cart)= 0.05181557 RMS(Int)= 0.00158389 Iteration 2 RMS(Cart)= 0.00264406 RMS(Int)= 0.00001666 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00001662 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001662 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54492 -0.00016 0.00056 0.00037 0.00093 2.54585 R2 2.07486 -0.00018 0.00040 -0.00024 0.00016 2.07502 R3 2.61518 0.00046 -0.00004 -0.00048 -0.00052 2.61466 R4 2.07495 -0.00025 0.00053 -0.00032 0.00021 2.07516 R5 2.61607 -0.00034 0.00124 -0.00143 -0.00020 2.61587 R6 2.69003 0.00059 -0.00076 0.00023 -0.00053 2.68951 R7 2.69078 -0.00007 0.00031 -0.00054 -0.00024 2.69055 R8 2.11127 -0.00024 0.00007 0.00030 0.00036 2.11163 R9 2.11483 -0.00039 -0.00012 0.00139 0.00128 2.11611 R10 2.11241 -0.00031 0.00053 0.00009 0.00062 2.11303 R11 2.11136 -0.00029 0.00017 0.00024 0.00041 2.11177 R12 2.11488 -0.00043 0.00001 0.00127 0.00128 2.11616 R13 2.11244 -0.00036 0.00058 0.00004 0.00062 2.11306 A1 2.13991 -0.00027 0.00100 -0.00035 0.00061 2.14052 A2 2.09143 0.00005 0.00051 -0.00011 0.00035 2.09179 A3 2.05178 0.00022 -0.00147 0.00043 -0.00109 2.05070 A4 2.13955 -0.00014 0.00047 0.00004 0.00047 2.14002 A5 2.09159 -0.00003 0.00075 -0.00031 0.00040 2.09199 A6 2.05199 0.00017 -0.00119 0.00024 -0.00099 2.05100 A7 1.97859 0.00016 -0.00097 0.00137 0.00040 1.97900 A8 1.97994 -0.00056 0.00096 0.00001 0.00097 1.98091 A9 1.93066 0.00025 -0.00036 -0.00080 -0.00116 1.92949 A10 1.81258 -0.00009 -0.00073 0.00109 0.00036 1.81294 A11 1.92907 0.00052 -0.00142 0.00028 -0.00115 1.92792 A12 1.93258 -0.00019 0.00062 0.00023 0.00085 1.93343 A13 1.92501 -0.00034 0.00146 -0.00044 0.00102 1.92603 A14 1.93144 -0.00012 0.00030 -0.00028 0.00001 1.93145 A15 1.93051 0.00021 -0.00027 -0.00122 -0.00150 1.92901 A16 1.81280 -0.00018 -0.00020 0.00062 0.00042 1.81322 A17 1.92960 0.00043 -0.00109 0.00043 -0.00066 1.92895 A18 1.93232 -0.00011 0.00029 0.00046 0.00075 1.93307 A19 1.92492 -0.00029 0.00122 -0.00021 0.00100 1.92593 A20 1.93120 -0.00004 -0.00005 -0.00004 -0.00009 1.93110 D1 0.07014 -0.00060 0.01619 0.02288 0.03909 0.10923 D2 -3.08279 -0.00027 0.01066 0.01874 0.02940 -3.05339 D3 -3.08285 -0.00026 0.01055 0.01881 0.02935 -3.05349 D4 0.04741 0.00006 0.00502 0.01467 0.01967 0.06708 D5 -2.95954 0.00009 0.01106 0.06206 0.07310 -2.88644 D6 0.17123 0.00041 0.00567 0.05819 0.06387 0.23510 D7 -2.96015 0.00010 0.01094 0.06179 0.07271 -2.88744 D8 0.17067 0.00040 0.00565 0.05785 0.06352 0.23419 D9 1.07454 0.00008 -0.00417 0.01408 0.00991 1.08445 D10 -3.13460 -0.00007 -0.00403 0.01457 0.01054 -3.12406 D11 -1.06266 -0.00001 -0.00480 0.01499 0.01020 -1.05246 D12 1.07846 0.00006 -0.00242 0.01788 0.01546 1.09392 D13 -3.13093 -0.00007 -0.00233 0.01817 0.01584 -3.11508 D14 -1.05889 -0.00001 -0.00303 0.01869 0.01565 -1.04324 Item Value Threshold Converged? Maximum Force 0.000595 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.127004 0.001800 NO RMS Displacement 0.052487 0.001200 NO Predicted change in Energy=-1.511617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506116 0.952083 0.070560 2 6 0 -0.159184 0.941499 0.045586 3 1 0 -2.091494 1.880979 0.056148 4 1 0 0.441203 1.858695 0.110140 5 8 0 -2.203946 -0.242498 0.090941 6 8 0 0.519155 -0.262121 -0.040041 7 6 0 -3.586221 -0.094595 -0.214041 8 1 0 -3.718997 0.304844 -1.249155 9 1 0 -3.991526 -1.135465 -0.134894 10 1 0 -4.080589 0.578922 0.529109 11 6 0 1.904647 -0.156240 0.270340 12 1 0 2.044945 0.174555 1.328498 13 1 0 2.292972 -1.196461 0.124916 14 1 0 2.409902 0.554607 -0.429481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347205 0.000000 3 H 1.098054 2.148617 0.000000 4 H 2.148386 1.098126 2.533371 0.000000 5 O 1.383621 2.363252 2.126737 3.378195 0.000000 6 O 2.363946 1.384260 3.378996 2.127555 2.726320 7 C 2.345927 3.589635 2.492008 4.487826 1.423226 8 H 2.656579 3.841088 2.614725 4.644287 2.095428 9 H 3.252281 4.362705 3.570092 5.354823 2.010928 10 H 2.641482 3.967704 2.423952 4.718046 2.094877 11 C 3.591879 2.348391 4.490577 2.495455 4.113413 12 H 3.846686 2.663128 4.651976 2.625398 4.445060 13 H 4.364890 3.254264 5.357136 3.572568 4.597116 14 H 3.967773 2.641131 4.717802 2.422315 4.711031 6 7 8 9 10 6 O 0.000000 7 C 4.112475 0.000000 8 H 4.443572 1.117427 0.000000 9 H 4.595429 1.119797 1.841287 0.000000 10 H 4.710512 1.118166 1.835236 1.840640 0.000000 11 C 1.423776 5.512537 5.843529 5.990656 6.035766 12 H 2.095620 5.844818 6.315402 6.347964 6.190694 13 H 2.011624 5.991153 6.347106 6.290162 6.628547 14 H 2.096099 6.035012 6.188509 6.627322 6.560941 11 12 13 14 11 C 0.000000 12 H 1.117501 0.000000 13 H 1.119824 1.841144 0.000000 14 H 1.118183 1.835245 1.840454 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672084 0.762621 -0.055614 2 6 0 -0.670548 0.763245 0.055285 3 1 0 1.266969 1.685568 -0.053819 4 1 0 -1.264109 1.687132 0.053938 5 8 0 1.354536 -0.437064 -0.152678 6 8 0 -1.354720 -0.436236 0.151874 7 6 0 2.754935 -0.309792 0.067001 8 1 0 2.957677 0.059906 1.101825 9 1 0 3.143348 -1.351636 -0.065828 10 1 0 3.207980 0.379472 -0.687957 11 6 0 -2.755993 -0.309652 -0.066179 12 1 0 -2.959998 0.051277 -1.103926 13 1 0 -3.145217 -1.350004 0.075869 14 1 0 -3.208043 0.386157 0.683377 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8893602 1.5911265 1.4633826 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.3764962361 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = -0.102597498526 A.U. after 12 cycles Convg = 0.5774D-08 -V/T = 0.9956 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 0.000621550 0.000227872 -0.001738942 2 6 0.000194120 -0.000258211 0.001804609 3 1 0.000332368 -0.000003033 0.001185625 4 1 -0.000277014 -0.000078297 -0.001184271 5 8 0.000679887 -0.000668578 0.000412096 6 8 -0.000607164 -0.000151823 -0.000398377 7 6 -0.000667745 -0.000037224 0.000004399 8 1 -0.000328319 -0.000157790 0.000436891 9 1 0.000298743 0.000799721 -0.000180729 10 1 -0.000270025 -0.000268122 -0.000629173 11 6 0.000035952 0.000236312 -0.000029616 12 1 0.000254535 -0.000117314 -0.000513606 13 1 -0.000407215 0.000809607 0.000215950 14 1 0.000140327 -0.000333121 0.000615146 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804609 RMS 0.000603649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001053480 RMS 0.000468103 Search for a local minimum. Step number 12 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -1.42D-05 DEPred=-1.51D-05 R= 9.37D-01 SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.6342D+00 4.5943D-01 Trust test= 9.37D-01 RLast= 1.53D-01 DXMaxT set to 9.72D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00039 0.00264 0.01295 0.01297 0.02519 Eigenvalues --- 0.02690 0.04425 0.10181 0.10516 0.10853 Eigenvalues --- 0.11033 0.15639 0.15999 0.15999 0.16001 Eigenvalues --- 0.16133 0.16255 0.17215 0.19759 0.22034 Eigenvalues --- 0.22808 0.28517 0.30449 0.33897 0.34265 Eigenvalues --- 0.37182 0.37230 0.37231 0.37253 0.38021 Eigenvalues --- 0.40989 0.42963 0.47200 0.66209 0.75811 Eigenvalues --- 0.88681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.74167367D-05. DidBck=F Rises=F RFO-DIIS coefs: 5.64448 -9.40374 0.00000 5.66715 -0.90789 Iteration 1 RMS(Cart)= 0.05583798 RMS(Int)= 0.00169480 Iteration 2 RMS(Cart)= 0.00324985 RMS(Int)= 0.00006918 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00006916 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006916 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54585 -0.00068 0.00218 -0.00080 0.00138 2.54722 R2 2.07502 -0.00020 -0.00130 0.00122 -0.00008 2.07494 R3 2.61466 0.00043 0.00041 -0.00153 -0.00112 2.61354 R4 2.07516 -0.00029 -0.00122 0.00111 -0.00010 2.07505 R5 2.61587 -0.00066 0.00114 -0.00269 -0.00154 2.61433 R6 2.68951 0.00105 -0.00093 0.00156 0.00063 2.69014 R7 2.69055 0.00013 -0.00028 0.00056 0.00028 2.69082 R8 2.11163 -0.00042 -0.00038 -0.00004 -0.00042 2.11121 R9 2.11611 -0.00086 0.00045 -0.00057 -0.00013 2.11598 R10 2.11303 -0.00046 -0.00125 0.00075 -0.00050 2.11253 R11 2.11177 -0.00049 -0.00036 -0.00006 -0.00042 2.11135 R12 2.11616 -0.00092 0.00054 -0.00068 -0.00014 2.11602 R13 2.11306 -0.00053 -0.00117 0.00064 -0.00054 2.11253 A1 2.14052 -0.00033 -0.00246 0.00194 -0.00033 2.14019 A2 2.09179 0.00015 0.00051 0.00176 0.00246 2.09424 A3 2.05070 0.00019 0.00159 -0.00378 -0.00200 2.04870 A4 2.14002 -0.00015 -0.00277 0.00232 -0.00026 2.13976 A5 2.09199 0.00004 0.00062 0.00153 0.00233 2.09432 A6 2.05100 0.00011 0.00180 -0.00394 -0.00195 2.04905 A7 1.97900 0.00016 -0.00106 0.00160 0.00054 1.97954 A8 1.98091 -0.00083 0.00025 0.00004 0.00030 1.98121 A9 1.92949 0.00040 0.00079 -0.00023 0.00056 1.93006 A10 1.81294 -0.00016 -0.00029 0.00018 -0.00011 1.81284 A11 1.92792 0.00084 0.00210 -0.00059 0.00151 1.92943 A12 1.93343 -0.00032 -0.00044 -0.00012 -0.00056 1.93287 A13 1.92603 -0.00052 -0.00247 0.00111 -0.00135 1.92468 A14 1.93145 -0.00020 0.00048 -0.00044 0.00005 1.93150 A15 1.92901 0.00035 0.00104 -0.00077 0.00027 1.92929 A16 1.81322 -0.00029 0.00022 -0.00036 -0.00014 1.81308 A17 1.92895 0.00070 0.00202 -0.00038 0.00165 1.93059 A18 1.93307 -0.00021 -0.00063 0.00015 -0.00048 1.93259 A19 1.92593 -0.00044 -0.00271 0.00141 -0.00130 1.92463 A20 1.93110 -0.00009 0.00028 -0.00018 0.00010 1.93120 D1 0.10923 -0.00103 -0.02717 0.02881 0.00159 0.11081 D2 -3.05339 -0.00049 -0.01276 0.02369 0.01093 -3.04246 D3 -3.05349 -0.00047 -0.01292 0.02408 0.01117 -3.04232 D4 0.06708 0.00007 0.00149 0.01897 0.02051 0.08759 D5 -2.88644 0.00007 0.01397 0.07021 0.08424 -2.80220 D6 0.23510 0.00059 0.02760 0.06579 0.09334 0.32844 D7 -2.88744 0.00007 0.01395 0.07002 0.08402 -2.80342 D8 0.23419 0.00058 0.02772 0.06523 0.09290 0.32709 D9 1.08445 0.00013 0.00004 0.00190 0.00193 1.08637 D10 -3.12406 -0.00013 -0.00026 0.00174 0.00149 -3.12257 D11 -1.05246 -0.00005 0.00117 0.00105 0.00222 -1.05024 D12 1.09392 0.00009 -0.00046 0.00693 0.00646 1.10037 D13 -3.11508 -0.00014 -0.00057 0.00653 0.00595 -3.10913 D14 -1.04324 -0.00007 0.00086 0.00593 0.00679 -1.03644 Item Value Threshold Converged? Maximum Force 0.001053 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.127253 0.001800 NO RMS Displacement 0.056656 0.001200 NO Predicted change in Energy=-1.641275D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505273 0.963978 0.094447 2 6 0 -0.159365 0.954425 0.021206 3 1 0 -2.091249 1.892542 0.099688 4 1 0 0.441984 1.872179 0.064403 5 8 0 -2.202921 -0.228755 0.153077 6 8 0 0.518193 -0.245631 -0.100021 7 6 0 -3.573470 -0.101020 -0.209970 8 1 0 -3.668993 0.239989 -1.269563 9 1 0 -3.980974 -1.136858 -0.088410 10 1 0 -4.096039 0.611430 0.474895 11 6 0 1.891552 -0.162213 0.266700 12 1 0 1.993372 0.107215 1.346213 13 1 0 2.283408 -1.193864 0.077016 14 1 0 2.424526 0.585387 -0.371057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347933 0.000000 3 H 1.098010 2.149046 0.000000 4 H 2.148847 1.098071 2.533561 0.000000 5 O 1.383027 2.365043 2.124906 3.378951 0.000000 6 O 2.365457 1.383443 3.379476 2.125550 2.732912 7 C 2.346131 3.580994 2.503429 4.482484 1.423560 8 H 2.658264 3.807097 2.663655 4.619918 2.095947 9 H 3.252083 4.357772 3.575431 5.351655 2.011079 10 H 2.642177 3.977547 2.408570 4.727753 2.096037 11 C 3.582792 2.348065 4.484709 2.506176 4.096590 12 H 3.813328 2.666023 4.628752 2.676740 4.375537 13 H 4.360125 3.253521 5.353881 3.576537 4.589594 14 H 3.975342 2.639423 4.724667 2.403316 4.727665 6 7 8 9 10 6 O 0.000000 7 C 4.095694 0.000000 8 H 4.374492 1.117206 0.000000 9 H 4.586602 1.119731 1.840697 0.000000 10 H 4.728236 1.117901 1.833977 1.840397 0.000000 11 C 1.423923 5.486112 5.782865 5.963438 6.040953 12 H 2.095768 5.784011 6.238772 6.268864 6.172062 13 H 2.011584 5.964871 6.268994 6.266825 6.641892 14 H 2.097179 6.039293 6.169083 6.639010 6.575263 11 12 13 14 11 C 0.000000 12 H 1.117276 0.000000 13 H 1.119748 1.840594 0.000000 14 H 1.117900 1.834000 1.840223 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670559 0.769377 -0.073547 2 6 0 -0.669359 0.769874 0.073229 3 1 0 1.264944 1.692499 -0.086876 4 1 0 -1.262647 1.693769 0.086944 5 8 0 1.351586 -0.427552 -0.201322 6 8 0 -1.351652 -0.426889 0.200317 7 6 0 2.741179 -0.321680 0.089097 8 1 0 2.898007 -0.009698 1.150333 9 1 0 3.130694 -1.357526 -0.081487 10 1 0 3.232867 0.403964 -0.604724 11 6 0 -2.742069 -0.321567 -0.088137 12 1 0 -2.899959 -0.022767 -1.153076 13 1 0 -3.133617 -1.354347 0.095959 14 1 0 -3.231620 0.413609 0.597105 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5263638 1.6011148 1.4736248 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.4305674973 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = -0.102710565586 A.U. after 12 cycles Convg = 0.4412D-08 -V/T = 0.9956 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 0.001597678 0.000254989 -0.001432309 2 6 -0.001021699 -0.000073372 0.001522021 3 1 0.000251298 0.000104919 0.000938232 4 1 -0.000206011 0.000048129 -0.000940671 5 8 0.000472412 -0.000745636 0.000456651 6 8 -0.000425272 -0.000407518 -0.000492821 7 6 -0.000591303 -0.000124275 -0.000140643 8 1 -0.000203629 -0.000117429 0.000308699 9 1 0.000315649 0.000735665 -0.000164815 10 1 -0.000146847 -0.000190608 -0.000384256 11 6 0.000138934 0.000089202 0.000128123 12 1 0.000156103 -0.000073219 -0.000367002 13 1 -0.000397391 0.000735624 0.000204960 14 1 0.000060078 -0.000236473 0.000363832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597678 RMS 0.000578308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001716031 RMS 0.000438405 Search for a local minimum. Step number 13 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -1.13D-04 DEPred=-1.64D-05 R= 6.89D+00 SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.6342D+00 5.3947D-01 Trust test= 6.89D+00 RLast= 1.80D-01 DXMaxT set to 9.72D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00244 0.01218 0.01295 0.01454 Eigenvalues --- 0.02520 0.02720 0.10172 0.10495 0.10849 Eigenvalues --- 0.10916 0.15638 0.15992 0.15999 0.16001 Eigenvalues --- 0.16023 0.16178 0.17190 0.19019 0.22015 Eigenvalues --- 0.22100 0.27546 0.31403 0.33834 0.33946 Eigenvalues --- 0.35932 0.37190 0.37230 0.37232 0.37256 Eigenvalues --- 0.39405 0.40989 0.50950 0.55010 0.72985 Eigenvalues --- 0.92583 Eigenvalue 1 is 1.43D-05 Eigenvector: D6 D8 D5 D7 D4 1 0.49758 0.49526 0.47890 0.47719 0.12012 D3 D2 D1 D14 D12 1 0.10114 0.10050 0.08152 0.04920 0.04772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.68901177D-05. Matrix for removal 1 Erem=-0.102562416271098 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-5.04254739D-04 EMin= 1.00000000D-04 Iteration 1 RMS(Cart)= 0.12791349 RMS(Int)= 0.05734269 Iteration 2 RMS(Cart)= 0.13682040 RMS(Int)= 0.00689048 Iteration 3 RMS(Cart)= 0.01334941 RMS(Int)= 0.00010169 Iteration 4 RMS(Cart)= 0.00005582 RMS(Int)= 0.00009768 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009768 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54722 -0.00172 0.00000 -0.00180 -0.00180 2.54542 R2 2.07494 -0.00004 0.00000 0.00136 0.00136 2.07630 R3 2.61354 0.00046 0.00000 -0.00292 -0.00292 2.61062 R4 2.07505 -0.00011 0.00000 0.00136 0.00136 2.07642 R5 2.61433 -0.00031 0.00000 -0.00316 -0.00316 2.61117 R6 2.69014 0.00073 0.00000 0.00272 0.00272 2.69285 R7 2.69082 0.00007 0.00000 0.00245 0.00245 2.69328 R8 2.11121 -0.00031 0.00000 -0.00208 -0.00208 2.10913 R9 2.11598 -0.00081 0.00000 -0.00307 -0.00307 2.11292 R10 2.11253 -0.00029 0.00000 -0.00160 -0.00160 2.11093 R11 2.11135 -0.00036 0.00000 -0.00199 -0.00199 2.10935 R12 2.11602 -0.00085 0.00000 -0.00297 -0.00297 2.11305 R13 2.11253 -0.00034 0.00000 -0.00163 -0.00163 2.11090 A1 2.14019 -0.00024 0.00000 -0.00113 -0.00140 2.13879 A2 2.09424 0.00003 0.00000 0.01033 0.01007 2.10431 A3 2.04870 0.00021 0.00000 -0.00878 -0.00905 2.03965 A4 2.13976 -0.00010 0.00000 -0.00135 -0.00162 2.13814 A5 2.09432 -0.00003 0.00000 0.01025 0.00998 2.10430 A6 2.04905 0.00014 0.00000 -0.00848 -0.00875 2.04030 A7 1.97954 -0.00017 0.00000 -0.00178 -0.00178 1.97776 A8 1.98121 -0.00093 0.00000 -0.00153 -0.00153 1.97968 A9 1.93006 0.00024 0.00000 0.00197 0.00197 1.93203 A10 1.81284 -0.00015 0.00000 -0.00124 -0.00124 1.81160 A11 1.92943 0.00052 0.00000 0.00316 0.00316 1.93259 A12 1.93287 -0.00020 0.00000 -0.00156 -0.00156 1.93131 A13 1.92468 -0.00030 0.00000 -0.00347 -0.00347 1.92121 A14 1.93150 -0.00010 0.00000 0.00137 0.00137 1.93287 A15 1.92929 0.00022 0.00000 0.00110 0.00110 1.93039 A16 1.81308 -0.00025 0.00000 -0.00108 -0.00108 1.81200 A17 1.93059 0.00043 0.00000 0.00414 0.00414 1.93474 A18 1.93259 -0.00012 0.00000 -0.00154 -0.00154 1.93105 A19 1.92463 -0.00025 0.00000 -0.00360 -0.00360 1.92103 A20 1.93120 -0.00002 0.00000 0.00123 0.00123 1.93243 D1 0.11081 -0.00080 0.00000 -0.00292 -0.00297 0.10785 D2 -3.04246 -0.00038 0.00000 0.04164 0.04164 -3.00082 D3 -3.04232 -0.00037 0.00000 0.04119 0.04119 -3.00114 D4 0.08759 0.00005 0.00000 0.08575 0.08580 0.17338 D5 -2.80220 0.00012 0.00000 0.36888 0.36894 -2.43326 D6 0.32844 0.00052 0.00000 0.41076 0.41070 0.73914 D7 -2.80342 0.00012 0.00000 0.36732 0.36737 -2.43605 D8 0.32709 0.00052 0.00000 0.40964 0.40959 0.73668 D9 1.08637 0.00011 0.00000 -0.00521 -0.00521 1.08116 D10 -3.12257 -0.00009 0.00000 -0.00678 -0.00678 -3.12935 D11 -1.05024 -0.00004 0.00000 -0.00432 -0.00432 -1.05456 D12 1.10037 0.00006 0.00000 0.00889 0.00889 1.10926 D13 -3.10913 -0.00011 0.00000 0.00701 0.00700 -3.10213 D14 -1.03644 -0.00007 0.00000 0.00986 0.00986 -1.02658 Item Value Threshold Converged? Maximum Force 0.001716 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.565271 0.001800 NO RMS Displacement 0.261377 0.001200 NO Predicted change in Energy=-4.340714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490711 1.061256 0.196221 2 6 0 -0.172093 1.055729 -0.078682 3 1 0 -2.071218 1.989474 0.289133 4 1 0 0.424430 1.977118 -0.129161 5 8 0 -2.168134 -0.123030 0.413129 6 8 0 0.484158 -0.129560 -0.350191 7 6 0 -3.460435 -0.151639 -0.186668 8 1 0 -3.382705 -0.055387 -1.295893 9 1 0 -3.862879 -1.156110 0.094834 10 1 0 -4.105338 0.662453 0.224636 11 6 0 1.777501 -0.209970 0.243148 12 1 0 1.700665 -0.191913 1.356576 13 1 0 2.172041 -1.195255 -0.108805 14 1 0 2.429468 0.625641 -0.109652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 H 1.098731 2.147986 0.000000 4 H 2.147660 1.098793 2.530491 0.000000 5 O 1.381480 2.369712 2.118358 3.380250 0.000000 6 O 2.369961 1.381771 3.380678 2.119083 2.759955 7 C 2.344682 3.504653 2.596281 4.430247 1.424997 8 H 2.655737 3.608907 2.900648 4.470640 2.097740 9 H 3.248719 4.306303 3.625259 5.314915 2.010156 10 H 2.645019 3.964478 2.429565 4.729938 2.098874 11 C 3.507053 2.346590 4.433092 2.598609 3.950251 12 H 3.619632 2.669044 4.486088 2.922480 3.982768 13 H 4.312845 3.250046 5.320348 3.621948 4.501022 14 H 3.956149 2.637053 4.719665 2.418066 4.687403 6 7 8 9 10 6 O 0.000000 7 C 3.948042 0.000000 8 H 3.981518 1.116103 0.000000 9 H 4.488718 1.118109 1.837466 0.000000 10 H 4.692673 1.117057 1.830164 1.839241 0.000000 11 C 1.425220 5.255865 5.387046 5.721107 5.947205 12 H 2.096862 5.387037 5.735406 5.785731 5.976696 13 H 2.010702 5.728873 5.793417 6.038482 6.554979 14 H 2.100575 5.941468 5.970956 6.542941 6.543453 11 12 13 14 11 C 0.000000 12 H 1.116222 0.000000 13 H 1.118177 1.837453 0.000000 14 H 1.117038 1.830129 1.839003 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658224 0.826021 -0.145913 2 6 0 -0.656801 0.826183 0.145746 3 1 0 1.246395 1.750758 -0.224188 4 1 0 -1.243762 1.751608 0.225810 5 8 0 1.321444 -0.358988 -0.399641 6 8 0 -1.320914 -0.359105 0.397414 7 6 0 2.620899 -0.413944 0.182607 8 1 0 2.558144 -0.343521 1.294717 9 1 0 3.010084 -1.415096 -0.127872 10 1 0 3.268332 0.403718 -0.217488 11 6 0 -2.622376 -0.413278 -0.180959 12 1 0 -2.559469 -0.369320 -1.294540 13 1 0 -3.021873 -1.402985 0.152510 14 1 0 -3.261771 0.419685 0.199989 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1506702 1.6998759 1.5658708 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.0309911616 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = -0.102775714367 A.U. after 13 cycles Convg = 0.4835D-08 -V/T = 0.9956 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 0.001832657 0.000609487 0.000229233 2 6 -0.001404697 0.000391214 -0.000107044 3 1 -0.000738868 -0.000278807 -0.000018567 4 1 0.000787532 -0.000390266 -0.000006040 5 8 -0.000562426 -0.000466347 -0.000408344 6 8 0.000631277 -0.000238311 0.000359397 7 6 -0.000452523 0.000023069 0.000116665 8 1 0.000303878 -0.000022273 -0.000290771 9 1 -0.000192180 -0.000212916 0.000105375 10 1 0.000096505 0.000270116 0.000290118 11 6 0.000126773 0.000211009 -0.000071732 12 1 -0.000325369 0.000007658 0.000246494 13 1 0.000075458 -0.000177330 -0.000121978 14 1 -0.000178016 0.000273698 -0.000322808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832657 RMS 0.000481893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001246419 RMS 0.000456715 Search for a local minimum. Step number 14 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -6.51D-05 DEPred=-4.34D-04 R= 1.50D-01 Trust test= 1.50D-01 RLast= 7.87D-01 DXMaxT set to 9.72D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00036 0.00233 0.00478 0.01295 0.01321 Eigenvalues --- 0.02525 0.02748 0.10149 0.10471 0.10843 Eigenvalues --- 0.10883 0.15646 0.15997 0.15998 0.16001 Eigenvalues --- 0.16160 0.16225 0.17168 0.18491 0.22027 Eigenvalues --- 0.22211 0.27512 0.31069 0.33744 0.33905 Eigenvalues --- 0.35335 0.37186 0.37230 0.37231 0.37253 Eigenvalues --- 0.39104 0.40989 0.50384 0.54959 0.72691 Eigenvalues --- 0.91595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.90908689D-05. EnCoef did 100 forward-backward iterations Matrix for removal 1 Erem=-0.102570778161294 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.56309 0.00527 0.43163 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-4.76761865D-04 EMin= 3.59000155D-04 Iteration 1 RMS(Cart)= 0.22383399 RMS(Int)= 0.09178749 Iteration 2 RMS(Cart)= 0.12759884 RMS(Int)= 0.03060460 Iteration 3 RMS(Cart)= 0.05565328 RMS(Int)= 0.00154667 Iteration 4 RMS(Cart)= 0.00336691 RMS(Int)= 0.00004095 Iteration 5 RMS(Cart)= 0.00000355 RMS(Int)= 0.00004093 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004093 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54542 -0.00028 0.00019 -0.02219 -0.02200 2.52342 R2 2.07630 0.00015 -0.00056 0.00244 0.00188 2.07818 R3 2.61062 0.00072 0.00176 0.01079 0.01255 2.62317 R4 2.07642 0.00010 -0.00055 0.00195 0.00140 2.07782 R5 2.61117 0.00007 0.00205 0.00764 0.00969 2.62086 R6 2.69285 0.00013 -0.00146 0.00481 0.00335 2.69620 R7 2.69328 -0.00040 -0.00119 0.00196 0.00077 2.69405 R8 2.10913 0.00031 0.00109 -0.00199 -0.00090 2.10823 R9 2.11292 0.00029 0.00139 -0.01109 -0.00969 2.10323 R10 2.11093 0.00025 0.00091 -0.00236 -0.00145 2.10948 R11 2.10935 0.00027 0.00105 -0.00232 -0.00127 2.10809 R12 2.11305 0.00022 0.00136 -0.01117 -0.00981 2.10324 R13 2.11090 0.00020 0.00094 -0.00243 -0.00148 2.10941 A1 2.13879 0.00038 0.00075 -0.00482 -0.00408 2.13471 A2 2.10431 0.00080 -0.00546 -0.00061 -0.00609 2.09822 A3 2.03965 -0.00117 0.00482 0.00381 0.00859 2.04824 A4 2.13814 0.00051 0.00082 -0.00316 -0.00239 2.13575 A5 2.10430 0.00075 -0.00537 -0.00073 -0.00615 2.09816 A6 2.04030 -0.00125 0.00466 0.00218 0.00679 2.04710 A7 1.97776 -0.00055 0.00054 -0.00944 -0.00890 1.96886 A8 1.97968 -0.00124 0.00054 -0.01737 -0.01683 1.96284 A9 1.93203 -0.00036 -0.00110 0.00294 0.00183 1.93386 A10 1.81160 0.00026 0.00059 -0.00215 -0.00157 1.81003 A11 1.93259 -0.00047 -0.00203 0.00197 -0.00006 1.93253 A12 1.93131 0.00014 0.00092 -0.00306 -0.00214 1.92918 A13 1.92121 0.00032 0.00210 -0.00163 0.00046 1.92168 A14 1.93287 0.00009 -0.00062 0.00199 0.00137 1.93424 A15 1.93039 -0.00035 -0.00060 0.00492 0.00433 1.93472 A16 1.81200 0.00014 0.00053 -0.00375 -0.00321 1.80878 A17 1.93474 -0.00058 -0.00252 -0.00102 -0.00354 1.93119 A18 1.93105 0.00021 0.00088 -0.00188 -0.00100 1.93005 A19 1.92103 0.00038 0.00213 -0.00140 0.00074 1.92177 A20 1.93243 0.00018 -0.00058 0.00310 0.00252 1.93495 D1 0.10785 0.00007 0.00061 -0.22693 -0.22621 -0.11836 D2 -3.00082 -0.00021 -0.02291 -0.16340 -0.18630 3.09607 D3 -3.00114 -0.00020 -0.02282 -0.16593 -0.18876 3.09329 D4 0.17338 -0.00048 -0.04634 -0.10241 -0.14885 0.02453 D5 -2.43326 -0.00023 -0.19755 -0.30294 -0.50061 -2.93388 D6 0.73914 -0.00051 -0.21973 -0.24516 -0.46476 0.27438 D7 -2.43605 -0.00021 -0.19677 -0.30198 -0.49884 -2.93490 D8 0.73668 -0.00051 -0.21905 -0.24181 -0.46077 0.27591 D9 1.08116 -0.00001 0.00144 -0.04329 -0.04184 1.03932 D10 -3.12935 0.00013 0.00232 -0.04666 -0.04435 3.10949 D11 -1.05456 0.00015 0.00093 -0.04459 -0.04365 -1.09822 D12 1.10926 -0.00008 -0.00667 -0.08645 -0.09312 1.01615 D13 -3.10213 0.00007 -0.00563 -0.08837 -0.09400 3.08705 D14 -1.02658 0.00008 -0.00724 -0.08736 -0.09460 -1.12118 Item Value Threshold Converged? Maximum Force 0.001246 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.948399 0.001800 NO RMS Displacement 0.380296 0.001200 NO Predicted change in Energy=-3.005565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498513 0.921999 0.062703 2 6 0 -0.163232 0.909704 0.061245 3 1 0 -2.077671 1.852830 0.149456 4 1 0 0.433934 1.832621 0.036848 5 8 0 -2.208203 -0.270695 0.036215 6 8 0 0.523616 -0.293805 0.003872 7 6 0 -3.597234 -0.081962 -0.229569 8 1 0 -3.747631 0.417734 -1.215623 9 1 0 -4.004827 -1.117412 -0.250447 10 1 0 -4.076776 0.517003 0.581224 11 6 0 1.913746 -0.141363 0.280853 12 1 0 2.070612 0.309958 1.288900 13 1 0 2.302488 -1.183910 0.254095 14 1 0 2.404443 0.486104 -0.501147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335339 0.000000 3 H 1.099725 2.135964 0.000000 4 H 2.136411 1.099535 2.514210 0.000000 5 O 1.388122 2.361329 2.130545 3.377104 0.000000 6 O 2.360222 1.386898 3.375786 2.128572 2.732109 7 C 2.344779 3.586132 2.489207 4.470674 1.426768 8 H 2.635703 3.836710 2.590696 4.588690 2.100208 9 H 3.246363 4.354791 3.563171 5.337400 2.006729 10 H 2.660888 3.967420 2.442801 4.730085 2.099778 11 C 3.580760 2.338121 4.463797 2.479112 4.131228 12 H 3.823194 2.618567 4.570234 2.562197 4.496069 13 H 4.349609 3.240399 5.330903 3.555018 4.607360 14 H 3.967492 2.662457 4.730811 2.446518 4.705104 6 7 8 9 10 6 O 0.000000 7 C 4.132890 0.000000 8 H 4.498556 1.115625 0.000000 9 H 4.609751 1.112980 1.831500 0.000000 10 H 4.706841 1.116290 1.829440 1.835256 0.000000 11 C 1.425629 5.534886 5.882450 6.021998 6.034072 12 H 2.099767 5.880802 6.335314 6.427903 6.191450 13 H 2.004815 6.021208 6.428785 6.327812 6.610229 14 H 2.097810 6.034615 6.193800 6.611570 6.571048 11 12 13 14 11 C 0.000000 12 H 1.115552 0.000000 13 H 1.112988 1.832001 0.000000 14 H 1.116254 1.829409 1.835683 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663981 0.745587 -0.049076 2 6 0 -0.667757 0.743396 0.048902 3 1 0 1.244734 1.674452 -0.145673 4 1 0 -1.252234 1.669408 0.148230 5 8 0 1.361632 -0.452663 -0.115107 6 8 0 -1.360794 -0.456128 0.114679 7 6 0 2.768081 -0.283893 0.055444 8 1 0 2.994417 0.179888 1.044534 9 1 0 3.165626 -1.322508 0.011148 10 1 0 3.193782 0.339374 -0.767004 11 6 0 -2.765698 -0.283542 -0.055252 12 1 0 -2.990460 0.203903 -1.033175 13 1 0 -3.162010 -1.323403 -0.036113 14 1 0 -3.192205 0.319929 0.781370 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3409201 1.5815285 1.4571189 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.3759967430 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = -0.101948529414 A.U. after 13 cycles Convg = 0.9468D-08 -V/T = 0.9957 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 -0.016170639 -0.001655695 0.003560614 2 6 0.014179045 -0.000953697 -0.004107542 3 1 -0.000146934 -0.000729236 -0.002712574 4 1 -0.000012653 -0.000531665 0.002750149 5 8 -0.001205300 0.004196150 0.000208658 6 8 0.001144555 0.003588222 0.000092522 7 6 0.003187098 0.001024168 0.000365268 8 1 0.000226029 0.000538591 -0.000751256 9 1 -0.001657957 -0.003372568 0.000180568 10 1 0.000136279 0.000316198 0.000627625 11 6 -0.001642400 0.000137396 -0.000167020 12 1 -0.000024725 0.000447328 0.000886452 13 1 0.001960097 -0.003386308 -0.000285731 14 1 0.000027505 0.000381117 -0.000647733 ------------------------------------------------------------------- Cartesian Forces: Max 0.016170639 RMS 0.003752433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015635292 RMS 0.002666401 Search for a local minimum. Step number 15 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 DE= 8.27D-04 DEPred=-3.01D-04 R=-2.75D+00 Trust test=-2.75D+00 RLast= 1.05D+00 DXMaxT set to 4.86D-01 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.81273. Iteration 1 RMS(Cart)= 0.17566632 RMS(Int)= 0.06295581 Iteration 2 RMS(Cart)= 0.14179509 RMS(Int)= 0.00820507 Iteration 3 RMS(Cart)= 0.01648480 RMS(Int)= 0.00004133 Iteration 4 RMS(Cart)= 0.00007938 RMS(Int)= 0.00001205 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52342 0.01564 0.01788 0.00000 0.01788 2.54130 R2 2.07818 -0.00075 -0.00153 0.00000 -0.00153 2.07665 R3 2.62317 -0.00268 -0.01020 0.00000 -0.01020 2.61297 R4 2.07782 -0.00051 -0.00114 0.00000 -0.00114 2.07668 R5 2.62086 -0.00028 -0.00787 0.00000 -0.00787 2.61298 R6 2.69620 -0.00212 -0.00272 0.00000 -0.00272 2.69348 R7 2.69405 0.00001 -0.00063 0.00000 -0.00063 2.69342 R8 2.10823 0.00087 0.00073 0.00000 0.00073 2.10896 R9 2.10323 0.00374 0.00788 0.00000 0.00788 2.11110 R10 2.10948 0.00057 0.00118 0.00000 0.00118 2.11066 R11 2.10809 0.00098 0.00103 0.00000 0.00103 2.10912 R12 2.10324 0.00386 0.00797 0.00000 0.00797 2.11121 R13 2.10941 0.00068 0.00121 0.00000 0.00121 2.11062 A1 2.13471 0.00078 0.00332 0.00000 0.00335 2.13806 A2 2.09822 -0.00021 0.00495 0.00000 0.00498 2.10320 A3 2.04824 -0.00051 -0.00698 0.00000 -0.00695 2.04129 A4 2.13575 0.00037 0.00194 0.00000 0.00197 2.13773 A5 2.09816 -0.00006 0.00500 0.00000 0.00503 2.10319 A6 2.04710 -0.00024 -0.00552 0.00000 -0.00549 2.04161 A7 1.96886 0.00190 0.00723 0.00000 0.00723 1.97609 A8 1.96284 0.00487 0.01368 0.00000 0.01368 1.97652 A9 1.93386 -0.00043 -0.00149 0.00000 -0.00149 1.93237 A10 1.81003 0.00067 0.00127 0.00000 0.00127 1.81130 A11 1.93253 -0.00079 0.00005 0.00000 0.00005 1.93258 A12 1.92918 0.00032 0.00174 0.00000 0.00174 1.93091 A13 1.92168 0.00028 -0.00038 0.00000 -0.00038 1.92130 A14 1.93424 -0.00005 -0.00111 0.00000 -0.00111 1.93313 A15 1.93472 -0.00025 -0.00352 0.00000 -0.00352 1.93120 A16 1.80878 0.00113 0.00261 0.00000 0.00261 1.81140 A17 1.93119 -0.00072 0.00288 0.00000 0.00288 1.93407 A18 1.93005 0.00003 0.00081 0.00000 0.00081 1.93086 A19 1.92177 0.00015 -0.00060 0.00000 -0.00060 1.92117 A20 1.93495 -0.00031 -0.00205 0.00000 -0.00205 1.93290 D1 -0.11836 0.00259 0.18385 0.00000 0.18384 0.06547 D2 3.09607 0.00155 0.15141 0.00000 0.15141 -3.03571 D3 3.09329 0.00169 0.15341 0.00000 0.15341 -3.03648 D4 0.02453 0.00066 0.12098 0.00000 0.12099 0.14552 D5 -2.93388 0.00036 0.40686 0.00000 0.40688 -2.52700 D6 0.27438 -0.00054 0.37773 0.00000 0.37772 0.65209 D7 -2.93490 0.00045 0.40543 0.00000 0.40544 -2.52946 D8 0.27591 -0.00056 0.37448 0.00000 0.37447 0.65038 D9 1.03932 -0.00025 0.03401 0.00000 0.03401 1.07333 D10 3.10949 0.00030 0.03604 0.00000 0.03604 -3.13765 D11 -1.09822 0.00023 0.03548 0.00000 0.03548 -1.06274 D12 1.01615 -0.00018 0.07568 0.00000 0.07568 1.09183 D13 3.08705 0.00037 0.07640 0.00000 0.07640 -3.11973 D14 -1.12118 0.00030 0.07688 0.00000 0.07688 -1.04430 Item Value Threshold Converged? Maximum Force 0.015635 0.000450 NO RMS Force 0.002666 0.000300 NO Maximum Displacement 0.758814 0.001800 NO RMS Displacement 0.304118 0.001200 NO Predicted change in Energy=-2.124585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494273 1.024016 0.171679 2 6 0 -0.168587 1.017695 -0.054161 3 1 0 -2.073205 1.953557 0.263386 4 1 0 0.426531 1.940353 -0.100925 5 8 0 -2.182290 -0.162697 0.345661 6 8 0 0.498128 -0.171170 -0.286619 7 6 0 -3.499503 -0.133557 -0.198088 8 1 0 -3.467891 0.038536 -1.300300 9 1 0 -3.904189 -1.149479 0.030277 10 1 0 -4.113787 0.657576 0.296137 11 6 0 1.816618 -0.191815 0.254335 12 1 0 1.787752 -0.091589 1.365547 13 1 0 2.209575 -1.195266 -0.040313 14 1 0 2.439873 0.622646 -0.187992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344800 0.000000 3 H 1.098917 2.145750 0.000000 4 H 2.145571 1.098932 2.526178 0.000000 5 O 1.382724 2.368160 2.120660 3.380563 0.000000 6 O 2.368158 1.382731 3.380640 2.120882 2.753995 7 C 2.344707 3.527193 2.569694 4.441203 1.425329 8 H 2.651992 3.660194 2.838585 4.496880 2.098202 9 H 3.248349 4.319548 3.610495 5.321599 2.009513 10 H 2.647946 3.977059 2.417563 4.734729 2.099043 11 C 3.528041 2.345020 4.442232 2.569959 4.000056 12 H 3.666277 2.659576 4.506037 2.851710 4.099568 13 H 4.323036 3.248544 5.324427 3.607634 4.528095 14 H 3.970890 2.641598 4.726832 2.407796 4.718680 6 7 8 9 10 6 O 0.000000 7 C 3.998788 0.000000 8 H 4.098883 1.116014 0.000000 9 H 4.520831 1.117148 1.836348 0.000000 10 H 4.721884 1.116913 1.830028 1.838495 0.000000 11 C 1.425297 5.335655 5.513256 5.804735 5.991069 12 H 2.097407 5.513781 5.894528 5.941403 6.044258 13 H 2.009599 5.809103 5.945036 6.114342 6.597812 14 H 2.100058 5.987331 6.039875 6.590538 6.571610 11 12 13 14 11 C 0.000000 12 H 1.116096 0.000000 13 H 1.117205 1.836431 0.000000 14 H 1.116891 1.829994 1.838382 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659964 0.804531 -0.129707 2 6 0 -0.659603 0.804282 0.129579 3 1 0 1.245228 1.730912 -0.212792 4 1 0 -1.244535 1.730715 0.214590 5 8 0 1.332036 -0.383469 -0.350838 6 8 0 -1.331539 -0.384111 0.349061 7 6 0 2.662764 -0.379804 0.159762 8 1 0 2.660607 -0.235377 1.266389 9 1 0 3.051864 -1.393181 -0.104225 10 1 0 3.271895 0.418088 -0.329955 11 6 0 -2.663391 -0.379342 -0.158501 12 1 0 -2.661611 -0.251296 -1.267226 13 1 0 -3.058332 -1.386394 0.120810 14 1 0 -3.267503 0.429174 0.319826 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8759873 1.6643571 1.5347352 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.8288537671 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = -0.102851515596 A.U. after 13 cycles Convg = 0.9361D-08 -V/T = 0.9956 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 -0.001385268 0.000137470 0.001430526 2 6 0.001392733 0.000165173 -0.001417063 3 1 -0.000641794 -0.000371033 -0.000549180 4 1 0.000664885 -0.000427838 0.000551921 5 8 -0.000570560 0.000336425 -0.000352129 6 8 0.000612699 0.000390134 0.000298730 7 6 0.000345316 0.000292291 0.000089432 8 1 0.000281501 0.000053791 -0.000388902 9 1 -0.000451954 -0.000778452 0.000256779 10 1 0.000081206 0.000306448 0.000341735 11 6 -0.000349824 0.000272252 0.000009954 12 1 -0.000272302 0.000052607 0.000373137 13 1 0.000406662 -0.000747468 -0.000287902 14 1 -0.000113300 0.000318200 -0.000357036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430526 RMS 0.000575710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002447258 RMS 0.000537452 Search for a local minimum. Step number 16 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 16 ITU= 0 -1 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00248 0.01013 0.01295 0.01368 Eigenvalues --- 0.02525 0.02740 0.10148 0.10473 0.10845 Eigenvalues --- 0.10897 0.15606 0.15821 0.15997 0.15998 Eigenvalues --- 0.16002 0.16174 0.17204 0.18252 0.22024 Eigenvalues --- 0.22219 0.27520 0.31187 0.33840 0.33953 Eigenvalues --- 0.35459 0.37197 0.37230 0.37231 0.37253 Eigenvalues --- 0.39105 0.40989 0.50429 0.55231 0.73859 Eigenvalues --- 0.94586 RFO step: Lambda=-4.92118467D-04 EMin= 6.18357549D-04 Quartic linear search produced a step of 0.03220. Iteration 1 RMS(Cart)= 0.10898925 RMS(Int)= 0.02059875 Iteration 2 RMS(Cart)= 0.04019323 RMS(Int)= 0.00103902 Iteration 3 RMS(Cart)= 0.00175561 RMS(Int)= 0.00055167 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00055167 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54130 0.00245 -0.00013 0.01751 0.01738 2.55868 R2 2.07665 -0.00002 0.00001 -0.00337 -0.00336 2.07329 R3 2.61297 -0.00003 0.00008 -0.00142 -0.00134 2.61163 R4 2.07668 -0.00002 0.00001 -0.00329 -0.00328 2.07340 R5 2.61298 -0.00011 0.00006 -0.00141 -0.00135 2.61163 R6 2.69348 -0.00035 0.00002 -0.00375 -0.00373 2.68975 R7 2.69342 -0.00040 0.00000 -0.00351 -0.00351 2.68991 R8 2.10896 0.00040 -0.00001 0.00497 0.00496 2.11392 R9 2.11110 0.00092 -0.00006 0.01262 0.01256 2.12366 R10 2.11066 0.00032 -0.00001 0.00414 0.00413 2.11479 R11 2.10912 0.00038 -0.00001 0.00488 0.00487 2.11399 R12 2.11121 0.00089 -0.00006 0.01231 0.01225 2.12346 R13 2.11062 0.00031 -0.00001 0.00401 0.00400 2.11462 A1 2.13806 0.00040 -0.00002 0.00964 0.00815 2.14620 A2 2.10320 0.00054 -0.00004 -0.00539 -0.00690 2.09630 A3 2.04129 -0.00094 0.00005 -0.00089 -0.00229 2.03899 A4 2.13773 0.00044 -0.00001 0.01009 0.00848 2.14621 A5 2.10319 0.00053 -0.00004 -0.00558 -0.00720 2.09599 A6 2.04161 -0.00096 0.00004 -0.00094 -0.00248 2.03913 A7 1.97609 -0.00032 -0.00005 0.00704 0.00699 1.98308 A8 1.97652 -0.00039 -0.00010 0.00786 0.00776 1.98429 A9 1.93237 -0.00034 0.00001 -0.00830 -0.00829 1.92408 A10 1.81130 0.00030 -0.00001 0.00644 0.00644 1.81774 A11 1.93258 -0.00052 0.00000 -0.00465 -0.00466 1.92792 A12 1.93091 0.00017 -0.00001 0.00399 0.00399 1.93490 A13 1.92130 0.00030 0.00000 0.00601 0.00600 1.92730 A14 1.93313 0.00007 0.00001 -0.00375 -0.00374 1.92939 A15 1.93120 -0.00031 0.00003 -0.00830 -0.00827 1.92292 A16 1.81140 0.00028 -0.00002 0.00631 0.00629 1.81769 A17 1.93407 -0.00059 -0.00002 -0.00539 -0.00541 1.92866 A18 1.93086 0.00019 -0.00001 0.00405 0.00406 1.93492 A19 1.92117 0.00032 0.00000 0.00653 0.00652 1.92769 A20 1.93290 0.00010 0.00002 -0.00350 -0.00348 1.92943 D1 0.06547 0.00061 -0.00136 0.16667 0.16546 0.23094 D2 -3.03571 0.00020 -0.00112 0.05855 0.05743 -2.97828 D3 -3.03648 0.00024 -0.00114 0.06260 0.06147 -2.97501 D4 0.14552 -0.00016 -0.00090 -0.04551 -0.04657 0.09895 D5 -2.52700 0.00000 -0.00302 -0.21033 -0.21359 -2.74059 D6 0.65209 -0.00038 -0.00280 -0.30903 -0.31159 0.34050 D7 -2.52946 0.00003 -0.00301 -0.20735 -0.21062 -2.74008 D8 0.65038 -0.00039 -0.00278 -0.30994 -0.31245 0.33794 D9 1.07333 -0.00005 -0.00025 0.07159 0.07136 1.14468 D10 -3.13765 0.00016 -0.00027 0.07588 0.07561 -3.06204 D11 -1.06274 0.00016 -0.00026 0.07285 0.07257 -0.99016 D12 1.09183 -0.00010 -0.00056 0.07541 0.07487 1.16669 D13 -3.11973 0.00013 -0.00057 0.07969 0.07912 -3.04061 D14 -1.04430 0.00011 -0.00057 0.07652 0.07594 -0.96836 Item Value Threshold Converged? Maximum Force 0.002447 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.352591 0.001800 NO RMS Displacement 0.138723 0.001200 NO Predicted change in Energy=-3.315162D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506357 0.978262 0.110779 2 6 0 -0.156904 0.969330 0.000322 3 1 0 -2.102091 1.898949 0.076803 4 1 0 0.454730 1.876719 0.080261 5 8 0 -2.202707 -0.212292 0.198185 6 8 0 0.518668 -0.227738 -0.143201 7 6 0 -3.564117 -0.107583 -0.203724 8 1 0 -3.628321 0.131232 -1.294686 9 1 0 -3.992401 -1.124508 0.009222 10 1 0 -4.090901 0.674506 0.398953 11 6 0 1.881638 -0.167535 0.262840 12 1 0 1.948274 -0.004878 1.367618 13 1 0 2.296932 -1.172788 -0.019416 14 1 0 2.418306 0.647129 -0.285331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353996 0.000000 3 H 1.097140 2.157265 0.000000 4 H 2.157317 1.097196 2.556920 0.000000 5 O 1.382014 2.370800 2.117120 3.382284 0.000000 6 O 2.370584 1.382016 3.382244 2.117253 2.742747 7 C 2.347839 3.579173 2.498476 4.491017 1.423353 8 H 2.682447 3.798709 2.708354 4.648495 2.092618 9 H 3.257663 4.369814 3.566389 5.365573 2.017635 10 H 2.618239 3.965118 2.357627 4.712710 2.095709 11 C 3.579733 2.348836 4.491666 2.499675 4.085102 12 H 3.805350 2.692649 4.657920 2.725503 4.317550 13 H 4.371382 3.257357 5.366212 3.564146 4.606154 14 H 3.958477 2.610961 4.704485 2.345460 4.725056 6 7 8 9 10 6 O 0.000000 7 C 4.085001 0.000000 8 H 4.318829 1.118638 0.000000 9 H 4.601866 1.123793 1.846514 0.000000 10 H 4.728223 1.119100 1.837809 1.843379 0.000000 11 C 1.423440 5.466034 5.733655 5.956883 6.033140 12 H 2.091893 5.732899 6.181003 6.196001 6.153983 13 H 2.017590 5.959911 6.199629 6.289584 6.662728 14 H 2.096239 6.030393 6.151963 6.657524 6.545133 11 12 13 14 11 C 0.000000 12 H 1.118674 0.000000 13 H 1.123686 1.846467 0.000000 14 H 1.119009 1.838011 1.843242 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671539 0.777092 -0.087200 2 6 0 -0.671124 0.777610 0.087618 3 1 0 1.277444 1.691358 -0.060493 4 1 0 -1.276720 1.692064 0.058172 5 8 0 1.350912 -0.417238 -0.235493 6 8 0 -1.351078 -0.416433 0.235578 7 6 0 2.730942 -0.334230 0.102976 8 1 0 2.849555 -0.121863 1.194848 9 1 0 3.138322 -1.349622 -0.153794 10 1 0 3.236191 0.457153 -0.505974 11 6 0 -2.731205 -0.334469 -0.103117 12 1 0 -2.848869 -0.145145 -1.199358 13 1 0 -3.142640 -1.342364 0.175344 14 1 0 -3.232870 0.471768 0.488910 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2096533 1.6069554 1.4800259 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.4204090515 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = -0.102204643045 A.U. after 13 cycles Convg = 0.4151D-08 -V/T = 0.9956 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 0.008041870 -0.000346640 -0.005429069 2 6 -0.007909288 -0.000591880 0.005723442 3 1 0.001149744 0.001552199 0.002626511 4 1 -0.001143424 0.001680818 -0.002669222 5 8 0.001418548 -0.002406508 0.001047548 6 8 -0.001439912 -0.002375329 -0.001344008 7 6 -0.001698623 -0.000706508 -0.000166648 8 1 -0.000573736 -0.000361427 0.001302802 9 1 0.001973868 0.003126693 -0.000854549 10 1 -0.000279552 -0.000853812 -0.001037792 11 6 0.001453015 -0.000577074 0.000089447 12 1 0.000561536 -0.000235055 -0.001342848 13 1 -0.001905614 0.003015379 0.001076845 14 1 0.000351570 -0.000920856 0.000977540 ------------------------------------------------------------------- Cartesian Forces: Max 0.008041870 RMS 0.002547334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010203294 RMS 0.001955414 Search for a local minimum. Step number 17 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 17 16 DE= 6.47D-04 DEPred=-3.32D-04 R=-1.95D+00 Trust test=-1.95D+00 RLast= 5.97D-01 DXMaxT set to 2.43D-01 ITU= -1 0 -1 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.79330. Iteration 1 RMS(Cart)= 0.08952552 RMS(Int)= 0.00892444 Iteration 2 RMS(Cart)= 0.02380092 RMS(Int)= 0.00020298 Iteration 3 RMS(Cart)= 0.00029305 RMS(Int)= 0.00009039 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55868 -0.01020 -0.01379 0.00000 -0.01379 2.54490 R2 2.07329 0.00060 0.00266 0.00000 0.00266 2.07596 R3 2.61163 0.00063 0.00106 0.00000 0.00106 2.61269 R4 2.07340 0.00056 0.00260 0.00000 0.00260 2.07600 R5 2.61163 0.00052 0.00107 0.00000 0.00107 2.61270 R6 2.68975 0.00086 0.00296 0.00000 0.00296 2.69271 R7 2.68991 0.00072 0.00278 0.00000 0.00278 2.69270 R8 2.11392 -0.00131 -0.00393 0.00000 -0.00393 2.10999 R9 2.12366 -0.00374 -0.00996 0.00000 -0.00996 2.11370 R10 2.11479 -0.00102 -0.00328 0.00000 -0.00328 2.11151 R11 2.11399 -0.00133 -0.00387 0.00000 -0.00387 2.11012 R12 2.12346 -0.00367 -0.00972 0.00000 -0.00972 2.11374 R13 2.11462 -0.00098 -0.00318 0.00000 -0.00318 2.11145 A1 2.14620 -0.00098 -0.00646 0.00000 -0.00622 2.13998 A2 2.09630 -0.00113 0.00547 0.00000 0.00571 2.10201 A3 2.03899 0.00218 0.00182 0.00000 0.00206 2.04106 A4 2.14621 -0.00099 -0.00673 0.00000 -0.00647 2.13974 A5 2.09599 -0.00109 0.00571 0.00000 0.00597 2.10196 A6 2.03913 0.00216 0.00197 0.00000 0.00223 2.04136 A7 1.98308 -0.00057 -0.00555 0.00000 -0.00555 1.97754 A8 1.98429 -0.00089 -0.00616 0.00000 -0.00616 1.97813 A9 1.92408 0.00085 0.00658 0.00000 0.00658 1.93066 A10 1.81774 -0.00130 -0.00511 0.00000 -0.00511 1.81263 A11 1.92792 0.00156 0.00369 0.00000 0.00370 1.93162 A12 1.93490 -0.00039 -0.00317 0.00000 -0.00317 1.93173 A13 1.92730 -0.00067 -0.00476 0.00000 -0.00476 1.92254 A14 1.92939 -0.00003 0.00297 0.00000 0.00297 1.93235 A15 1.92292 0.00081 0.00656 0.00000 0.00657 1.92949 A16 1.81769 -0.00130 -0.00499 0.00000 -0.00499 1.81270 A17 1.92866 0.00167 0.00430 0.00000 0.00430 1.93295 A18 1.93492 -0.00039 -0.00322 0.00000 -0.00322 1.93170 A19 1.92769 -0.00071 -0.00517 0.00000 -0.00517 1.92252 A20 1.92943 -0.00006 0.00276 0.00000 0.00276 1.93218 D1 0.23094 -0.00269 -0.13126 0.00000 -0.13130 0.09964 D2 -2.97828 -0.00109 -0.04556 0.00000 -0.04555 -3.02384 D3 -2.97501 -0.00124 -0.04876 0.00000 -0.04877 -3.02378 D4 0.09895 0.00036 0.03694 0.00000 0.03698 0.13593 D5 -2.74059 -0.00013 0.16944 0.00000 0.16948 -2.57111 D6 0.34050 0.00112 0.24719 0.00000 0.24715 0.58765 D7 -2.74008 -0.00021 0.16709 0.00000 0.16713 -2.57296 D8 0.33794 0.00118 0.24787 0.00000 0.24783 0.58576 D9 1.14468 0.00036 -0.05661 0.00000 -0.05661 1.08807 D10 -3.06204 -0.00041 -0.05998 0.00000 -0.05998 -3.12202 D11 -0.99016 -0.00042 -0.05757 0.00000 -0.05757 -1.04774 D12 1.16669 0.00030 -0.05939 0.00000 -0.05939 1.10730 D13 -3.04061 -0.00048 -0.06276 0.00000 -0.06276 -3.10338 D14 -0.96836 -0.00046 -0.06024 0.00000 -0.06024 -1.02860 Item Value Threshold Converged? Maximum Force 0.010203 0.000450 NO RMS Force 0.001955 0.000300 NO Maximum Displacement 0.281140 0.001800 NO RMS Displacement 0.108532 0.001200 NO Predicted change in Energy=-1.942988D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497160 1.012158 0.159423 2 6 0 -0.165826 1.005295 -0.043319 3 1 0 -2.081192 1.940243 0.225576 4 1 0 0.434399 1.925160 -0.064305 5 8 0 -2.187931 -0.175224 0.315877 6 8 0 0.503790 -0.185153 -0.257764 7 6 0 -3.515604 -0.127108 -0.199261 8 1 0 -3.503698 0.058536 -1.300211 9 1 0 -3.927170 -1.142544 0.025671 10 1 0 -4.111058 0.664224 0.318168 11 6 0 1.832804 -0.185773 0.256142 12 1 0 1.823580 -0.072951 1.367019 13 1 0 2.232460 -1.188895 -0.035686 14 1 0 2.437359 0.630837 -0.208707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 H 1.098550 2.148270 0.000000 4 H 2.148150 1.098573 2.532284 0.000000 5 O 1.382577 2.368872 2.120082 3.381238 0.000000 6 O 2.368839 1.382583 3.381281 2.120298 2.752185 7 C 2.345357 3.539445 2.551856 4.453375 1.424920 8 H 2.658218 3.690193 2.809336 4.529940 2.097052 9 H 3.250474 4.331938 3.598774 5.333122 2.011189 10 H 2.641727 3.976414 2.399407 4.732593 2.098356 11 C 3.540205 2.345813 4.454239 2.552305 4.021192 12 H 3.696358 2.666345 4.539062 2.823288 4.148202 13 H 4.335063 3.250584 5.335481 3.595995 4.548734 14 H 3.970059 2.635174 4.724453 2.389136 4.724218 6 7 8 9 10 6 O 0.000000 7 C 4.020239 0.000000 8 H 4.148016 1.116556 0.000000 9 H 4.542063 1.118522 1.838447 0.000000 10 H 4.727575 1.117365 1.831638 1.839505 0.000000 11 C 1.424913 5.368082 5.564187 5.843443 6.004651 12 H 2.096271 5.564445 5.959135 6.001197 6.071527 13 H 2.011247 5.847597 6.004882 6.160110 6.618118 14 H 2.099271 6.001029 6.067543 6.611131 6.569664 11 12 13 14 11 C 0.000000 12 H 1.116629 0.000000 13 H 1.118545 1.838503 0.000000 14 H 1.117329 1.831653 1.839388 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662528 0.797397 -0.121293 2 6 0 -0.662160 0.797321 0.121206 3 1 0 1.253241 1.721612 -0.182093 4 1 0 -1.252596 1.721679 0.182928 5 8 0 1.336840 -0.391812 -0.327701 6 8 0 -1.336512 -0.392101 0.326294 7 6 0 2.679713 -0.368367 0.148263 8 1 0 2.702492 -0.210134 1.253316 9 1 0 3.074569 -1.381499 -0.113927 10 1 0 3.267042 0.430294 -0.367188 11 6 0 -2.680230 -0.368086 -0.147228 12 1 0 -2.703111 -0.227685 -1.254759 13 1 0 -3.080639 -1.374579 0.131676 14 1 0 -3.262730 0.442024 0.355604 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1808754 1.6496605 1.5210535 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.7262066037 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = -0.102902446851 A.U. after 13 cycles Convg = 0.2504D-08 -V/T = 0.9956 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 0.000469275 -0.000029955 -0.000180441 2 6 -0.000429959 -0.000067831 0.000249465 3 1 -0.000181654 -0.000006854 0.000086407 4 1 0.000196122 -0.000026648 -0.000093570 5 8 -0.000106383 -0.000091021 -0.000042395 6 8 0.000134338 -0.000038842 -0.000057809 7 6 -0.000052309 0.000035493 -0.000005286 8 1 0.000078002 -0.000021284 -0.000042205 9 1 0.000046178 0.000045607 0.000027183 10 1 0.000033784 0.000054609 0.000063812 11 6 -0.000000318 0.000047061 0.000065590 12 1 -0.000072914 0.000002888 0.000022516 13 1 -0.000069544 0.000046423 -0.000006547 14 1 -0.000044617 0.000050352 -0.000086721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469275 RMS 0.000128640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000476278 RMS 0.000132486 Search for a local minimum. Step number 18 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 17 16 18 ITU= 0 -1 0 -1 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00263 0.01259 0.01295 0.01880 Eigenvalues --- 0.02524 0.02789 0.10161 0.10494 0.10844 Eigenvalues --- 0.10942 0.15619 0.15830 0.15999 0.16001 Eigenvalues --- 0.16005 0.16202 0.17253 0.18730 0.21989 Eigenvalues --- 0.22072 0.27554 0.30869 0.33888 0.34338 Eigenvalues --- 0.36822 0.37211 0.37230 0.37231 0.37262 Eigenvalues --- 0.39447 0.40989 0.50556 0.54925 0.74647 Eigenvalues --- 0.98029 RFO step: Lambda=-4.02826330D-06 EMin= 2.20061940D-03 Quartic linear search produced a step of 0.00839. Iteration 1 RMS(Cart)= 0.00606006 RMS(Int)= 0.00001308 Iteration 2 RMS(Cart)= 0.00002971 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54490 -0.00030 0.00003 -0.00050 -0.00047 2.54443 R2 2.07596 0.00010 -0.00001 0.00028 0.00027 2.07623 R3 2.61269 -0.00002 0.00000 0.00022 0.00021 2.61290 R4 2.07600 0.00009 -0.00001 0.00026 0.00025 2.07626 R5 2.61270 -0.00011 0.00000 0.00013 0.00013 2.61283 R6 2.69271 -0.00011 -0.00001 0.00015 0.00014 2.69285 R7 2.69270 -0.00018 -0.00001 0.00009 0.00008 2.69278 R8 2.10999 0.00004 0.00001 0.00012 0.00013 2.11011 R9 2.11370 -0.00005 0.00002 -0.00015 -0.00013 2.11357 R10 2.11151 0.00005 0.00001 0.00011 0.00012 2.11163 R11 2.11012 0.00002 0.00001 0.00008 0.00008 2.11021 R12 2.11374 -0.00006 0.00002 -0.00017 -0.00015 2.11360 R13 2.11145 0.00005 0.00001 0.00012 0.00013 2.11157 A1 2.13998 0.00010 0.00002 0.00050 0.00051 2.14049 A2 2.10201 0.00016 -0.00001 0.00055 0.00053 2.10255 A3 2.04106 -0.00025 0.00000 -0.00107 -0.00107 2.03998 A4 2.13974 0.00012 0.00002 0.00063 0.00065 2.14039 A5 2.10196 0.00015 -0.00001 0.00055 0.00054 2.10250 A6 2.04136 -0.00027 0.00000 -0.00121 -0.00122 2.04014 A7 1.97754 -0.00035 0.00001 -0.00081 -0.00080 1.97674 A8 1.97813 -0.00048 0.00001 -0.00116 -0.00115 1.97698 A9 1.93066 -0.00009 -0.00001 -0.00057 -0.00059 1.93007 A10 1.81263 -0.00003 0.00001 -0.00006 -0.00005 1.81259 A11 1.93162 -0.00009 -0.00001 0.00003 0.00003 1.93164 A12 1.93173 0.00006 0.00001 0.00013 0.00014 1.93187 A13 1.92254 0.00009 0.00001 0.00037 0.00038 1.92293 A14 1.93235 0.00005 -0.00001 0.00006 0.00006 1.93241 A15 1.92949 -0.00007 -0.00001 -0.00036 -0.00038 1.92911 A16 1.81270 -0.00005 0.00001 -0.00010 -0.00009 1.81260 A17 1.93295 -0.00012 -0.00001 -0.00027 -0.00028 1.93268 A18 1.93170 0.00007 0.00001 0.00019 0.00020 1.93190 A19 1.92252 0.00010 0.00001 0.00038 0.00039 1.92291 A20 1.93218 0.00006 -0.00001 0.00013 0.00012 1.93231 D1 0.09964 -0.00007 0.00029 -0.00542 -0.00514 0.09450 D2 -3.02384 -0.00005 0.00010 -0.00357 -0.00347 -3.02731 D3 -3.02378 -0.00005 0.00011 -0.00354 -0.00343 -3.02721 D4 0.13593 -0.00002 -0.00008 -0.00168 -0.00176 0.13417 D5 -2.57111 -0.00003 -0.00037 -0.00781 -0.00818 -2.57929 D6 0.58765 -0.00002 -0.00054 -0.00604 -0.00658 0.58107 D7 -2.57296 -0.00003 -0.00036 -0.00725 -0.00762 -2.58057 D8 0.58576 -0.00001 -0.00054 -0.00552 -0.00606 0.57970 D9 1.08807 0.00004 0.00012 0.00500 0.00513 1.09320 D10 -3.12202 0.00004 0.00013 0.00485 0.00498 -3.11704 D11 -1.04774 0.00004 0.00013 0.00490 0.00503 -1.04271 D12 1.10730 -0.00002 0.00013 0.00006 0.00019 1.10748 D13 -3.10338 0.00000 0.00014 0.00005 0.00018 -3.10319 D14 -1.02860 -0.00001 0.00013 0.00001 0.00014 -1.02846 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.012264 0.001800 NO RMS Displacement 0.006042 0.001200 NO Predicted change in Energy=-2.016931D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497333 1.007822 0.157702 2 6 0 -0.165609 1.001186 -0.040804 3 1 0 -2.081775 1.935705 0.225444 4 1 0 0.434982 1.920982 -0.061365 5 8 0 -2.189423 -0.179493 0.309767 6 8 0 0.505528 -0.188808 -0.253428 7 6 0 -3.518890 -0.125172 -0.200310 8 1 0 -3.509714 0.062027 -1.301092 9 1 0 -3.933660 -1.139233 0.024598 10 1 0 -4.109210 0.667831 0.320571 11 6 0 1.836089 -0.183678 0.256559 12 1 0 1.829388 -0.066819 1.367081 13 1 0 2.237699 -1.186641 -0.032825 14 1 0 2.436681 0.633096 -0.213273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346454 0.000000 3 H 1.098693 2.148466 0.000000 4 H 2.148416 1.098707 2.533089 0.000000 5 O 1.382690 2.369119 2.119613 3.381898 0.000000 6 O 2.369052 1.382650 3.381865 2.119689 2.753187 7 C 2.344897 3.540991 2.548289 4.454117 1.424996 8 H 2.659376 3.695048 2.807132 4.533570 2.096751 9 H 3.250115 4.334037 3.595143 5.334542 2.011165 10 H 2.638943 3.974129 2.393124 4.729264 2.098489 11 C 3.541349 2.345021 4.454482 2.548288 4.025866 12 H 3.699261 2.665106 4.539894 2.817123 4.157097 13 H 4.336177 3.250006 5.336066 3.592760 4.553144 14 H 3.969196 2.633847 4.722892 2.385064 4.725962 6 7 8 9 10 6 O 0.000000 7 C 4.025272 0.000000 8 H 4.157245 1.116623 0.000000 9 H 4.548296 1.118453 1.838534 0.000000 10 H 4.728542 1.117429 1.831989 1.839537 0.000000 11 C 1.424958 5.374752 5.573532 5.852939 6.006308 12 H 2.096076 5.573527 5.970072 6.013739 6.074688 13 H 2.011156 5.856030 6.016679 6.171808 6.621722 14 H 2.099165 6.003663 6.071992 6.616568 6.567715 11 12 13 14 11 C 0.000000 12 H 1.116674 0.000000 13 H 1.118466 1.838601 0.000000 14 H 1.117396 1.831995 1.839455 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662563 0.794826 -0.119734 2 6 0 -0.662429 0.794713 0.119714 3 1 0 1.253474 1.718999 -0.181805 4 1 0 -1.253296 1.718890 0.182395 5 8 0 1.338283 -0.394172 -0.323491 6 8 0 -1.338037 -0.394463 0.322532 7 6 0 2.683268 -0.364694 0.146361 8 1 0 2.709739 -0.205947 1.251325 9 1 0 3.081226 -1.376191 -0.117155 10 1 0 3.264829 0.436316 -0.372114 11 6 0 -2.683544 -0.364505 -0.145675 12 1 0 -2.709888 -0.219033 -1.252519 13 1 0 -3.085619 -1.371062 0.130272 14 1 0 -3.261578 0.445072 0.363280 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2544797 1.6464488 1.5185077 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.7088733168 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = -0.102904875302 A.U. after 10 cycles Convg = 0.7003D-08 -V/T = 0.9956 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 0.000194679 0.000022128 0.000013102 2 6 -0.000224043 0.000026456 0.000039094 3 1 -0.000039953 0.000012338 0.000005845 4 1 0.000042043 0.000009664 -0.000010388 5 8 -0.000080874 -0.000050804 -0.000066848 6 8 0.000105575 -0.000038369 -0.000025316 7 6 0.000003153 0.000002971 0.000004405 8 1 0.000035699 -0.000012029 -0.000001488 9 1 0.000017671 0.000013510 0.000019030 10 1 0.000025150 0.000010964 0.000017847 11 6 -0.000005054 -0.000020897 0.000051816 12 1 -0.000020030 0.000005269 -0.000005371 13 1 -0.000024585 0.000011478 -0.000001592 14 1 -0.000029431 0.000007320 -0.000040138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224043 RMS 0.000056029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000155024 RMS 0.000039016 Search for a local minimum. Step number 19 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 17 16 18 19 DE= -2.43D-06 DEPred=-2.02D-06 R= 1.20D+00 SS= 1.41D+00 RLast= 1.85D-02 DXNew= 4.0854D-01 5.5479D-02 Trust test= 1.20D+00 RLast= 1.85D-02 DXMaxT set to 2.43D-01 ITU= 1 0 -1 0 -1 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00206 0.00259 0.01105 0.01295 0.01913 Eigenvalues --- 0.02525 0.02796 0.10164 0.10467 0.10839 Eigenvalues --- 0.10951 0.15042 0.15661 0.16000 0.16000 Eigenvalues --- 0.16089 0.16222 0.17246 0.18420 0.22010 Eigenvalues --- 0.22219 0.27590 0.30936 0.33890 0.34388 Eigenvalues --- 0.36862 0.37212 0.37230 0.37232 0.37263 Eigenvalues --- 0.39434 0.40989 0.50926 0.53791 0.74704 Eigenvalues --- 0.96247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-1.30852154D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25651 -0.25651 Iteration 1 RMS(Cart)= 0.00164017 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54443 -0.00016 -0.00012 -0.00012 -0.00024 2.54419 R2 2.07623 0.00003 0.00007 0.00003 0.00010 2.07633 R3 2.61290 0.00003 0.00005 0.00007 0.00013 2.61303 R4 2.07626 0.00003 0.00006 0.00004 0.00010 2.07635 R5 2.61283 0.00005 0.00003 0.00015 0.00018 2.61301 R6 2.69285 -0.00009 0.00004 -0.00015 -0.00011 2.69274 R7 2.69278 -0.00007 0.00002 -0.00009 -0.00007 2.69271 R8 2.11011 0.00000 0.00003 -0.00003 0.00000 2.11011 R9 2.11357 -0.00001 -0.00003 -0.00002 -0.00006 2.11351 R10 2.11163 0.00000 0.00003 -0.00003 0.00000 2.11163 R11 2.11021 0.00000 0.00002 -0.00004 -0.00002 2.11019 R12 2.11360 -0.00002 -0.00004 -0.00003 -0.00007 2.11353 R13 2.11157 0.00001 0.00003 -0.00002 0.00001 2.11158 A1 2.14049 0.00003 0.00013 0.00009 0.00022 2.14071 A2 2.10255 0.00000 0.00014 -0.00007 0.00007 2.10262 A3 2.03998 -0.00003 -0.00028 -0.00001 -0.00028 2.03970 A4 2.14039 0.00003 0.00017 0.00008 0.00025 2.14064 A5 2.10250 0.00001 0.00014 -0.00005 0.00008 2.10258 A6 2.04014 -0.00004 -0.00031 -0.00002 -0.00033 2.03981 A7 1.97674 -0.00006 -0.00021 0.00004 -0.00016 1.97657 A8 1.97698 -0.00006 -0.00029 0.00012 -0.00017 1.97681 A9 1.93007 -0.00004 -0.00015 -0.00016 -0.00031 1.92976 A10 1.81259 -0.00002 -0.00001 -0.00010 -0.00011 1.81247 A11 1.93164 -0.00004 0.00001 -0.00006 -0.00005 1.93159 A12 1.93187 0.00003 0.00004 0.00011 0.00015 1.93202 A13 1.92293 0.00004 0.00010 0.00015 0.00024 1.92317 A14 1.93241 0.00002 0.00001 0.00004 0.00006 1.93247 A15 1.92911 -0.00001 -0.00010 0.00007 -0.00003 1.92908 A16 1.81260 -0.00002 -0.00002 -0.00008 -0.00011 1.81250 A17 1.93268 -0.00007 -0.00007 -0.00027 -0.00035 1.93233 A18 1.93190 0.00003 0.00005 0.00009 0.00015 1.93204 A19 1.92291 0.00004 0.00010 0.00015 0.00025 1.92316 A20 1.93231 0.00002 0.00003 0.00003 0.00006 1.93237 D1 0.09450 0.00000 -0.00132 0.00039 -0.00093 0.09357 D2 -3.02731 -0.00001 -0.00089 -0.00016 -0.00105 -3.02836 D3 -3.02721 -0.00001 -0.00088 -0.00026 -0.00114 -3.02835 D4 0.13417 -0.00002 -0.00045 -0.00081 -0.00126 0.13291 D5 -2.57929 0.00000 -0.00210 0.00042 -0.00168 -2.58097 D6 0.58107 -0.00001 -0.00169 -0.00019 -0.00188 0.57919 D7 -2.58057 0.00001 -0.00195 0.00072 -0.00123 -2.58181 D8 0.57970 0.00000 -0.00155 0.00020 -0.00135 0.57835 D9 1.09320 0.00002 0.00131 0.00147 0.00279 1.09599 D10 -3.11704 0.00002 0.00128 0.00147 0.00275 -3.11430 D11 -1.04271 0.00002 0.00129 0.00143 0.00272 -1.03999 D12 1.10748 -0.00002 0.00005 -0.00131 -0.00127 1.10622 D13 -3.10319 -0.00001 0.00005 -0.00122 -0.00117 -3.10436 D14 -1.02846 -0.00002 0.00004 -0.00136 -0.00132 -1.02978 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.004274 0.001800 NO RMS Displacement 0.001639 0.001200 NO Predicted change in Energy=-2.453402D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497366 1.006765 0.157819 2 6 0 -0.165680 1.000456 -0.040083 3 1 0 -2.082118 1.934446 0.226518 4 1 0 0.434996 1.920271 -0.060099 5 8 0 -2.189609 -0.180801 0.307832 6 8 0 0.505948 -0.189371 -0.252714 7 6 0 -3.519480 -0.124783 -0.200839 8 1 0 -3.510861 0.062155 -1.301670 9 1 0 -3.935263 -1.138243 0.024750 10 1 0 -4.108139 0.669117 0.320555 11 6 0 1.836755 -0.183184 0.256521 12 1 0 1.830609 -0.064557 1.366849 13 1 0 2.238308 -1.186486 -0.031618 14 1 0 2.436651 0.633023 -0.215196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346325 0.000000 3 H 1.098748 2.148522 0.000000 4 H 2.148489 1.098760 2.533419 0.000000 5 O 1.382757 2.369114 2.119538 3.382075 0.000000 6 O 2.369081 1.382745 3.382062 2.119605 2.753236 7 C 2.344777 3.541182 2.547365 4.454204 1.424935 8 H 2.660180 3.696247 2.807516 4.534742 2.096481 9 H 3.249940 4.334512 3.593923 5.334874 2.011005 10 H 2.637541 3.972760 2.390536 4.727617 2.098399 11 C 3.541480 2.344936 4.454528 2.547489 4.026691 12 H 3.699311 2.664373 4.539361 2.814864 4.158988 13 H 4.336070 3.249915 5.336004 3.592309 4.553359 14 H 3.969296 2.633971 4.723144 2.384887 4.726325 6 7 8 9 10 6 O 0.000000 7 C 4.026280 0.000000 8 H 4.159125 1.116624 0.000000 9 H 4.549912 1.118422 1.838603 0.000000 10 H 4.728153 1.117429 1.832146 1.839548 0.000000 11 C 1.424923 5.376043 5.575405 5.855087 6.006020 12 H 2.096018 5.575368 5.972299 6.016587 6.074680 13 H 2.011019 5.857301 6.018728 6.174018 6.621532 14 H 2.098894 6.004163 6.072826 6.617874 6.566781 11 12 13 14 11 C 0.000000 12 H 1.116664 0.000000 13 H 1.118430 1.838655 0.000000 14 H 1.117402 1.832149 1.839471 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662525 0.794279 -0.119590 2 6 0 -0.662391 0.794234 0.119553 3 1 0 1.253631 1.718365 -0.182091 4 1 0 -1.253418 1.718355 0.182492 5 8 0 1.338506 -0.394825 -0.322318 6 8 0 -1.338353 -0.394969 0.321683 7 6 0 2.683967 -0.363854 0.145888 8 1 0 2.711224 -0.206175 1.250987 9 1 0 3.082942 -1.374520 -0.119144 10 1 0 3.263687 0.438500 -0.372570 11 6 0 -2.684178 -0.363735 -0.145421 12 1 0 -2.711307 -0.215696 -1.251896 13 1 0 -3.086101 -1.370829 0.128629 14 1 0 -3.261414 0.444806 0.366094 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2699547 1.6458848 1.5180474 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.7071342915 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = -0.102905176665 A.U. after 9 cycles Convg = 0.8808D-08 -V/T = 0.9956 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 0.000019505 0.000013105 0.000015302 2 6 -0.000018642 0.000001800 0.000019315 3 1 0.000004927 0.000007478 -0.000008704 4 1 -0.000003130 0.000002191 0.000007155 5 8 0.000022101 -0.000017792 -0.000018130 6 8 -0.000002393 0.000002638 -0.000040211 7 6 -0.000006021 0.000000164 0.000009181 8 1 0.000005333 -0.000005147 -0.000005275 9 1 -0.000010969 -0.000005599 0.000007090 10 1 -0.000006445 0.000005977 -0.000002317 11 6 -0.000013334 -0.000006363 0.000030219 12 1 0.000003921 0.000006199 -0.000003273 13 1 0.000002623 -0.000009274 0.000004147 14 1 0.000002524 0.000004623 -0.000014499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040211 RMS 0.000012466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000028551 RMS 0.000010227 Search for a local minimum. Step number 20 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 17 16 18 19 20 DE= -3.01D-07 DEPred=-2.45D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 6.55D-03 DXMaxT set to 2.43D-01 ITU= 0 1 0 -1 0 -1 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00197 0.00260 0.00685 0.01295 0.01995 Eigenvalues --- 0.02526 0.02963 0.10166 0.10515 0.10822 Eigenvalues --- 0.10949 0.15388 0.15681 0.16000 0.16001 Eigenvalues --- 0.16210 0.16612 0.17516 0.18514 0.22023 Eigenvalues --- 0.23224 0.27655 0.31117 0.33891 0.34472 Eigenvalues --- 0.36883 0.37222 0.37231 0.37235 0.37267 Eigenvalues --- 0.39456 0.40989 0.51909 0.53886 0.76523 Eigenvalues --- 0.96338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-1.77375454D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32346 -0.33628 0.01282 Iteration 1 RMS(Cart)= 0.00093319 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54419 -0.00003 -0.00007 -0.00001 -0.00009 2.54410 R2 2.07633 0.00000 0.00003 0.00001 0.00004 2.07637 R3 2.61303 0.00002 0.00004 0.00002 0.00006 2.61309 R4 2.07635 0.00000 0.00003 0.00000 0.00003 2.07638 R5 2.61301 0.00000 0.00006 -0.00002 0.00003 2.61304 R6 2.69274 0.00001 -0.00004 0.00006 0.00002 2.69275 R7 2.69271 0.00000 -0.00002 0.00002 0.00000 2.69271 R8 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 R9 2.11351 0.00001 -0.00002 0.00004 0.00002 2.11353 R10 2.11163 0.00001 0.00000 0.00002 0.00002 2.11165 R11 2.11019 0.00000 -0.00001 -0.00001 -0.00001 2.11017 R12 2.11353 0.00001 -0.00002 0.00003 0.00001 2.11354 R13 2.11158 0.00001 0.00000 0.00004 0.00004 2.11162 A1 2.14071 0.00000 0.00006 0.00001 0.00007 2.14078 A2 2.10262 -0.00002 0.00002 -0.00001 0.00000 2.10262 A3 2.03970 0.00002 -0.00008 0.00000 -0.00008 2.03962 A4 2.14064 0.00000 0.00007 0.00005 0.00012 2.14075 A5 2.10258 -0.00002 0.00002 -0.00001 0.00001 2.10260 A6 2.03981 0.00001 -0.00009 -0.00004 -0.00013 2.03968 A7 1.97657 0.00002 -0.00004 0.00003 -0.00002 1.97656 A8 1.97681 -0.00001 -0.00004 -0.00011 -0.00015 1.97665 A9 1.92976 -0.00001 -0.00009 -0.00009 -0.00018 1.92958 A10 1.81247 0.00001 -0.00004 0.00008 0.00004 1.81252 A11 1.93159 0.00001 -0.00002 0.00007 0.00005 1.93164 A12 1.93202 0.00000 0.00005 -0.00001 0.00004 1.93206 A13 1.92317 0.00000 0.00007 -0.00001 0.00006 1.92323 A14 1.93247 -0.00001 0.00002 -0.00004 -0.00002 1.93244 A15 1.92908 0.00001 0.00000 0.00005 0.00005 1.92913 A16 1.81250 0.00000 -0.00003 0.00005 0.00002 1.81251 A17 1.93233 -0.00001 -0.00011 -0.00010 -0.00021 1.93212 A18 1.93204 0.00000 0.00004 0.00000 0.00004 1.93209 A19 1.92316 0.00000 0.00007 0.00000 0.00008 1.92324 A20 1.93237 0.00000 0.00002 0.00000 0.00002 1.93239 D1 0.09357 0.00001 -0.00023 0.00021 -0.00003 0.09355 D2 -3.02836 0.00001 -0.00030 0.00031 0.00002 -3.02834 D3 -3.02835 0.00001 -0.00033 0.00036 0.00003 -3.02832 D4 0.13291 0.00001 -0.00039 0.00046 0.00007 0.13298 D5 -2.58097 0.00000 -0.00044 0.00050 0.00006 -2.58091 D6 0.57919 0.00000 -0.00052 0.00064 0.00011 0.57930 D7 -2.58181 0.00000 -0.00030 0.00079 0.00049 -2.58131 D8 0.57835 0.00000 -0.00036 0.00089 0.00053 0.57888 D9 1.09599 0.00001 0.00084 0.00116 0.00199 1.09798 D10 -3.11430 0.00001 0.00082 0.00115 0.00198 -3.11232 D11 -1.03999 0.00001 0.00082 0.00119 0.00200 -1.03798 D12 1.10622 -0.00002 -0.00041 -0.00123 -0.00165 1.10457 D13 -3.10436 -0.00001 -0.00038 -0.00118 -0.00156 -3.10592 D14 -1.02978 -0.00002 -0.00043 -0.00121 -0.00164 -1.03142 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002520 0.001800 NO RMS Displacement 0.000933 0.001200 YES Predicted change in Energy=-7.530448D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497321 1.006633 0.158265 2 6 0 -0.165703 1.000606 -0.039784 3 1 0 -2.082230 1.934180 0.227793 4 1 0 0.434998 1.920437 -0.059167 5 8 0 -2.189450 -0.181140 0.307464 6 8 0 0.506029 -0.188991 -0.253478 7 6 0 -3.519361 -0.124868 -0.201097 8 1 0 -3.510569 0.060821 -1.302146 9 1 0 -3.935787 -1.137816 0.025662 10 1 0 -4.107505 0.669988 0.319442 11 6 0 1.836646 -0.183112 0.256249 12 1 0 1.830190 -0.063906 1.366505 13 1 0 2.237922 -1.186703 -0.031289 14 1 0 2.436893 0.632675 -0.215796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346279 0.000000 3 H 1.098770 2.148541 0.000000 4 H 2.148528 1.098775 2.533568 0.000000 5 O 1.382789 2.369104 2.119533 3.382125 0.000000 6 O 2.369063 1.382762 3.382094 2.119550 2.753238 7 C 2.344798 3.541149 2.547346 4.454254 1.424944 8 H 2.660926 3.696604 2.808975 4.535490 2.096365 9 H 3.249978 4.334820 3.593562 5.335154 2.011053 10 H 2.636734 3.971921 2.389209 4.726659 2.098452 11 C 3.541247 2.344830 4.454360 2.547356 4.026422 12 H 3.698409 2.663537 4.538286 2.813667 4.158463 13 H 4.335747 3.249894 5.335798 3.592441 4.552750 14 H 3.969611 2.634362 4.723680 2.385466 4.726431 6 7 8 9 10 6 O 0.000000 7 C 4.026241 0.000000 8 H 4.158746 1.116632 0.000000 9 H 4.550595 1.118433 1.838645 0.000000 10 H 4.727661 1.117440 1.832202 1.839551 0.000000 11 C 1.424921 5.375814 5.575017 5.855392 6.005390 12 H 2.096043 5.574836 5.971680 6.016447 6.073810 13 H 2.011033 5.856846 6.018019 6.174166 6.620783 14 H 2.098760 6.004253 6.072848 6.618459 6.566356 11 12 13 14 11 C 0.000000 12 H 1.116656 0.000000 13 H 1.118435 1.838681 0.000000 14 H 1.117422 1.832209 1.839503 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662441 0.794288 -0.119630 2 6 0 -0.662409 0.794258 0.119619 3 1 0 1.253607 1.718348 -0.182331 4 1 0 -1.253553 1.718324 0.182522 5 8 0 1.338431 -0.394856 -0.322315 6 8 0 -1.338353 -0.394931 0.322005 7 6 0 2.683913 -0.363837 0.145854 8 1 0 2.710941 -0.208143 1.251248 9 1 0 3.083586 -1.373756 -0.121012 10 1 0 3.263109 0.439846 -0.371153 11 6 0 -2.683993 -0.363786 -0.145630 12 1 0 -2.710777 -0.214438 -1.251930 13 1 0 -3.085591 -1.371369 0.127118 14 1 0 -3.261654 0.443943 0.366730 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2683994 1.6459956 1.5181588 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.7082287160 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = -0.102905291172 A.U. after 9 cycles Convg = 0.2897D-08 -V/T = 0.9956 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 -0.000055618 -0.000001137 0.000025283 2 6 0.000032384 0.000003079 -0.000002069 3 1 0.000016632 0.000000607 -0.000010746 4 1 -0.000017104 0.000001494 0.000009032 5 8 0.000027190 0.000004092 -0.000014866 6 8 -0.000014973 0.000005090 -0.000029508 7 6 0.000003782 0.000002838 0.000015343 8 1 -0.000003541 -0.000003420 -0.000001320 9 1 -0.000002846 0.000001647 0.000002021 10 1 -0.000009082 -0.000001834 -0.000009975 11 6 0.000000021 -0.000010202 0.000013458 12 1 0.000012471 0.000004002 -0.000002161 13 1 0.000002637 -0.000003368 0.000006455 14 1 0.000008046 -0.000002890 -0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055618 RMS 0.000014427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034683 RMS 0.000012450 Search for a local minimum. Step number 21 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 17 16 18 19 20 21 DE= -1.15D-07 DEPred=-7.53D-08 R= 1.52D+00 Trust test= 1.52D+00 RLast= 4.52D-03 DXMaxT set to 2.43D-01 ITU= 0 0 1 0 -1 0 -1 0 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00191 0.00266 0.00315 0.01295 0.01907 Eigenvalues --- 0.02528 0.02968 0.10167 0.10521 0.10815 Eigenvalues --- 0.10960 0.15558 0.15682 0.16000 0.16001 Eigenvalues --- 0.16188 0.16775 0.17544 0.19522 0.22019 Eigenvalues --- 0.22752 0.27725 0.32158 0.33896 0.34580 Eigenvalues --- 0.37163 0.37214 0.37231 0.37255 0.37649 Eigenvalues --- 0.39565 0.40990 0.52571 0.58799 0.76410 Eigenvalues --- 1.02536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-1.70032104D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.32150 -1.32379 -0.12055 0.12284 Iteration 1 RMS(Cart)= 0.00149946 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54410 0.00002 -0.00006 0.00005 0.00000 2.54409 R2 2.07637 -0.00001 0.00002 -0.00002 0.00000 2.07637 R3 2.61309 -0.00001 0.00005 -0.00008 -0.00003 2.61306 R4 2.07638 -0.00001 0.00001 -0.00001 0.00000 2.07638 R5 2.61304 0.00001 0.00003 0.00003 0.00005 2.61310 R6 2.69275 0.00001 0.00000 -0.00003 -0.00002 2.69273 R7 2.69271 0.00003 -0.00002 0.00006 0.00005 2.69276 R8 2.11013 0.00000 0.00000 0.00001 0.00001 2.11014 R9 2.11353 0.00000 0.00004 -0.00005 -0.00001 2.11352 R10 2.11165 0.00000 0.00001 0.00000 0.00001 2.11166 R11 2.11017 0.00000 -0.00003 0.00001 -0.00002 2.11015 R12 2.11354 0.00000 0.00003 -0.00004 -0.00001 2.11353 R13 2.11162 0.00000 0.00003 0.00001 0.00004 2.11166 A1 2.14078 -0.00001 0.00003 -0.00001 0.00002 2.14080 A2 2.10262 -0.00002 -0.00006 -0.00001 -0.00007 2.10255 A3 2.03962 0.00002 0.00003 0.00002 0.00005 2.03967 A4 2.14075 -0.00001 0.00007 -0.00004 0.00003 2.14079 A5 2.10260 -0.00001 -0.00005 0.00003 -0.00003 2.10257 A6 2.03968 0.00002 -0.00002 0.00001 -0.00001 2.03967 A7 1.97656 0.00002 0.00008 -0.00005 0.00002 1.97658 A8 1.97665 0.00003 -0.00006 0.00005 -0.00001 1.97664 A9 1.92958 0.00000 -0.00017 0.00002 -0.00015 1.92943 A10 1.81252 0.00000 0.00006 -0.00010 -0.00004 1.81247 A11 1.93164 0.00002 0.00007 0.00012 0.00018 1.93183 A12 1.93206 0.00000 0.00004 -0.00003 0.00001 1.93207 A13 1.92323 -0.00001 0.00004 0.00000 0.00004 1.92327 A14 1.93244 -0.00001 -0.00004 -0.00001 -0.00005 1.93240 A15 1.92913 0.00002 0.00011 0.00012 0.00023 1.92936 A16 1.81251 0.00000 0.00003 -0.00005 -0.00002 1.81249 A17 1.93212 0.00001 -0.00024 0.00003 -0.00021 1.93192 A18 1.93209 -0.00001 0.00003 -0.00005 -0.00002 1.93207 A19 1.92324 -0.00001 0.00006 -0.00003 0.00003 1.92326 A20 1.93239 -0.00001 0.00001 -0.00002 -0.00001 1.93237 D1 0.09355 0.00001 0.00060 -0.00003 0.00056 0.09411 D2 -3.02834 0.00001 0.00045 0.00005 0.00050 -3.02784 D3 -3.02832 0.00001 0.00046 -0.00006 0.00040 -3.02792 D4 0.13298 0.00001 0.00032 0.00002 0.00034 0.13332 D5 -2.58091 0.00000 0.00109 -0.00044 0.00065 -2.58026 D6 0.57930 0.00000 0.00096 -0.00046 0.00050 0.57980 D7 -2.58131 0.00000 0.00159 -0.00037 0.00122 -2.58010 D8 0.57888 0.00000 0.00145 -0.00029 0.00116 0.58003 D9 1.09798 0.00001 0.00200 0.00043 0.00244 1.10042 D10 -3.11232 0.00000 0.00200 0.00035 0.00235 -3.10997 D11 -1.03798 0.00001 0.00202 0.00034 0.00236 -1.03562 D12 1.10457 -0.00001 -0.00220 -0.00088 -0.00308 1.10149 D13 -3.10592 -0.00001 -0.00209 -0.00091 -0.00300 -3.10892 D14 -1.03142 -0.00001 -0.00218 -0.00095 -0.00313 -1.03454 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003813 0.001800 NO RMS Displacement 0.001500 0.001200 NO Predicted change in Energy=-6.776891D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497347 1.006806 0.159121 2 6 0 -0.165798 1.001240 -0.039397 3 1 0 -2.082453 1.934153 0.229642 4 1 0 0.434801 1.921156 -0.057700 5 8 0 -2.189104 -0.181285 0.307352 6 8 0 0.506014 -0.188016 -0.254925 7 6 0 -3.518920 -0.125136 -0.201435 8 1 0 -3.509747 0.058803 -1.302782 9 1 0 -3.935822 -1.137545 0.026826 10 1 0 -4.106899 0.670758 0.317716 11 6 0 1.836296 -0.183194 0.255755 12 1 0 1.829441 -0.062941 1.365884 13 1 0 2.236622 -1.187490 -0.030631 14 1 0 2.437667 0.631496 -0.216803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346277 0.000000 3 H 1.098770 2.148552 0.000000 4 H 2.148544 1.098773 2.533635 0.000000 5 O 1.382772 2.369043 2.119550 3.382070 0.000000 6 O 2.369069 1.382791 3.382095 2.119569 2.753154 7 C 2.344793 3.540961 2.547536 4.454198 1.424931 8 H 2.661884 3.696799 2.811126 4.536304 2.096252 9 H 3.249908 4.334958 3.593249 5.335273 2.011007 10 H 2.635876 3.971023 2.387950 4.725619 2.098576 11 C 3.540991 2.344863 4.454261 2.547692 4.025731 12 H 3.697046 2.662381 4.536777 2.812161 4.157306 13 H 4.335143 3.249960 5.335430 3.593184 4.551234 14 H 3.970707 2.635568 4.725222 2.387469 4.726770 6 7 8 9 10 6 O 0.000000 7 C 4.025781 0.000000 8 H 4.157555 1.116638 0.000000 9 H 4.550922 1.118428 1.838653 0.000000 10 H 4.726983 1.117445 1.832236 1.839522 0.000000 11 C 1.424945 5.375011 5.573848 5.854958 6.004552 12 H 2.096216 5.573628 5.970220 6.015488 6.072652 13 H 2.011035 5.855257 6.016010 6.172913 6.619266 14 H 2.098651 6.004470 6.072814 6.618929 6.566475 11 12 13 14 11 C 0.000000 12 H 1.116644 0.000000 13 H 1.118431 1.838657 0.000000 14 H 1.117443 1.832234 1.839508 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662413 0.794507 -0.119800 2 6 0 -0.662375 0.794550 0.119779 3 1 0 1.253658 1.718516 -0.182510 4 1 0 -1.253551 1.718608 0.182463 5 8 0 1.338201 -0.394706 -0.322632 6 8 0 -1.338243 -0.394618 0.322740 7 6 0 2.683538 -0.364150 0.145945 8 1 0 2.710039 -0.211318 1.251757 9 1 0 3.083777 -1.373183 -0.123391 10 1 0 3.262599 0.441108 -0.368769 11 6 0 -2.683538 -0.364173 -0.146008 12 1 0 -2.709799 -0.212677 -1.252016 13 1 0 -3.084157 -1.372749 0.124483 14 1 0 -3.262455 0.441881 0.367616 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2602345 1.6463771 1.5184829 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.7105850629 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = -0.102905388717 A.U. after 9 cycles Convg = 0.4940D-08 -V/T = 0.9956 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 -0.000041537 -0.000001774 0.000009670 2 6 0.000062432 -0.000015457 -0.000010700 3 1 0.000014555 -0.000001034 -0.000001007 4 1 -0.000012955 -0.000004542 0.000002518 5 8 0.000016028 0.000011854 -0.000002533 6 8 -0.000012452 0.000028373 0.000004934 7 6 -0.000007422 -0.000003729 0.000011917 8 1 -0.000006445 0.000001649 0.000000803 9 1 -0.000009132 -0.000005328 -0.000002736 10 1 -0.000002717 -0.000005021 -0.000011850 11 6 -0.000009123 0.000002662 -0.000010025 12 1 0.000006136 0.000002760 -0.000003239 13 1 0.000003993 -0.000004466 0.000002982 14 1 -0.000001363 -0.000005946 0.000009266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062432 RMS 0.000014502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000037213 RMS 0.000011187 Search for a local minimum. Step number 22 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 17 16 18 19 20 21 22 DE= -9.75D-08 DEPred=-6.78D-08 R= 1.44D+00 Trust test= 1.44D+00 RLast= 7.06D-03 DXMaxT set to 2.43D-01 ITU= 0 0 0 1 0 -1 0 -1 0 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00204 0.00259 0.00267 0.01295 0.01803 Eigenvalues --- 0.02531 0.02972 0.10167 0.10630 0.10813 Eigenvalues --- 0.10973 0.15554 0.15640 0.15789 0.16000 Eigenvalues --- 0.16001 0.16262 0.17695 0.18945 0.21911 Eigenvalues --- 0.22034 0.27821 0.31701 0.33894 0.34656 Eigenvalues --- 0.37146 0.37214 0.37232 0.37253 0.37465 Eigenvalues --- 0.39778 0.40991 0.54743 0.55748 0.75421 Eigenvalues --- 1.01685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-8.73477984D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00354 0.34975 -0.49900 0.12200 0.02371 Iteration 1 RMS(Cart)= 0.00029363 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54409 0.00004 0.00002 0.00002 0.00004 2.54413 R2 2.07637 -0.00001 -0.00001 -0.00002 -0.00002 2.07635 R3 2.61306 0.00000 0.00000 -0.00001 -0.00001 2.61305 R4 2.07638 -0.00001 -0.00001 -0.00002 -0.00003 2.07635 R5 2.61310 -0.00003 -0.00002 -0.00004 -0.00006 2.61304 R6 2.69273 0.00002 0.00002 -0.00001 0.00001 2.69274 R7 2.69276 0.00000 0.00001 -0.00003 -0.00002 2.69273 R8 2.11014 0.00000 0.00000 0.00000 0.00000 2.11014 R9 2.11352 0.00001 0.00002 0.00000 0.00002 2.11354 R10 2.11166 -0.00001 0.00000 -0.00002 -0.00002 2.11165 R11 2.11015 0.00000 0.00000 0.00000 -0.00001 2.11014 R12 2.11353 0.00000 0.00002 0.00000 0.00001 2.11354 R13 2.11166 -0.00001 0.00001 -0.00002 -0.00002 2.11165 A1 2.14080 -0.00001 -0.00002 -0.00005 -0.00007 2.14074 A2 2.10255 0.00000 -0.00002 0.00000 -0.00002 2.10254 A3 2.03967 0.00001 0.00004 0.00005 0.00009 2.03976 A4 2.14079 -0.00001 -0.00001 -0.00004 -0.00005 2.14074 A5 2.10257 0.00000 -0.00002 0.00000 -0.00002 2.10254 A6 2.03967 0.00001 0.00003 0.00004 0.00007 2.03974 A7 1.97658 0.00004 0.00004 0.00006 0.00009 1.97668 A8 1.97664 0.00001 0.00000 0.00002 0.00002 1.97666 A9 1.92943 0.00000 -0.00001 -0.00001 -0.00001 1.92942 A10 1.81247 0.00001 0.00003 0.00001 0.00005 1.81252 A11 1.93183 0.00001 0.00003 0.00004 0.00006 1.93189 A12 1.93207 -0.00001 -0.00001 -0.00001 -0.00002 1.93205 A13 1.92327 -0.00001 -0.00002 -0.00004 -0.00006 1.92321 A14 1.93240 -0.00001 -0.00002 0.00001 -0.00001 1.93239 A15 1.92936 0.00001 0.00003 0.00002 0.00005 1.92941 A16 1.81249 0.00000 0.00002 0.00000 0.00002 1.81252 A17 1.93192 0.00001 -0.00002 -0.00001 -0.00002 1.93189 A18 1.93207 0.00000 -0.00001 0.00000 -0.00001 1.93206 A19 1.92326 -0.00001 -0.00002 -0.00003 -0.00005 1.92322 A20 1.93237 0.00000 -0.00001 0.00002 0.00001 1.93239 D1 0.09411 0.00000 0.00025 -0.00013 0.00012 0.09423 D2 -3.02784 0.00000 0.00024 -0.00017 0.00007 -3.02776 D3 -3.02792 0.00000 0.00026 -0.00012 0.00014 -3.02777 D4 0.13332 0.00000 0.00025 -0.00015 0.00010 0.13342 D5 -2.58026 0.00000 0.00046 -0.00036 0.00010 -2.58015 D6 0.57980 0.00000 0.00047 -0.00034 0.00013 0.57993 D7 -2.58010 0.00000 0.00054 -0.00031 0.00023 -2.57987 D8 0.58003 0.00000 0.00053 -0.00035 0.00019 0.58022 D9 1.10042 0.00000 0.00019 0.00018 0.00037 1.10078 D10 -3.10997 0.00000 0.00019 0.00017 0.00036 -3.10961 D11 -1.03562 0.00000 0.00020 0.00021 0.00040 -1.03522 D12 1.10149 0.00000 -0.00041 -0.00019 -0.00060 1.10089 D13 -3.10892 0.00000 -0.00040 -0.00018 -0.00058 -3.10950 D14 -1.03454 0.00000 -0.00040 -0.00017 -0.00057 -1.03511 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000724 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-9.443070D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3463 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0988 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3828 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0988 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3828 -DE/DX = 0.0 ! ! R6 R(5,7) 1.4249 -DE/DX = 0.0 ! ! R7 R(6,11) 1.4249 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1166 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1184 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1174 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1166 -DE/DX = 0.0 ! ! R12 R(11,13) 1.1184 -DE/DX = 0.0 ! ! R13 R(11,14) 1.1174 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.659 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4675 -DE/DX = 0.0 ! ! A3 A(3,1,5) 116.8646 -DE/DX = 0.0 ! ! A4 A(1,2,4) 122.6581 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.4683 -DE/DX = 0.0 ! ! A6 A(4,2,6) 116.8646 -DE/DX = 0.0 ! ! A7 A(1,5,7) 113.2499 -DE/DX = 0.0 ! ! A8 A(2,6,11) 113.2531 -DE/DX = 0.0 ! ! A9 A(5,7,8) 110.5482 -DE/DX = 0.0 ! ! A10 A(5,7,9) 103.8471 -DE/DX = 0.0 ! ! A11 A(5,7,10) 110.6855 -DE/DX = 0.0 ! ! A12 A(8,7,9) 110.6997 -DE/DX = 0.0 ! ! A13 A(8,7,10) 110.1954 -DE/DX = 0.0 ! ! A14 A(9,7,10) 110.7182 -DE/DX = 0.0 ! ! A15 A(6,11,12) 110.5441 -DE/DX = 0.0 ! ! A16 A(6,11,13) 103.8482 -DE/DX = 0.0 ! ! A17 A(6,11,14) 110.6907 -DE/DX = 0.0 ! ! A18 A(12,11,13) 110.6994 -DE/DX = 0.0 ! ! A19 A(12,11,14) 110.1949 -DE/DX = 0.0 ! ! A20 A(13,11,14) 110.7169 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 5.3922 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -173.4823 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -173.4868 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 7.6388 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -147.8378 -DE/DX = 0.0 ! ! D6 D(3,1,5,7) 33.2201 -DE/DX = 0.0 ! ! D7 D(1,2,6,11) -147.8287 -DE/DX = 0.0 ! ! D8 D(4,2,6,11) 33.2335 -DE/DX = 0.0 ! ! D9 D(1,5,7,8) 63.0492 -DE/DX = 0.0 ! ! D10 D(1,5,7,9) -178.1882 -DE/DX = 0.0 ! ! D11 D(1,5,7,10) -59.3366 -DE/DX = 0.0 ! ! D12 D(2,6,11,12) 63.1109 -DE/DX = 0.0 ! ! D13 D(2,6,11,13) -178.1281 -DE/DX = 0.0 ! ! D14 D(2,6,11,14) -59.275 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497347 1.006806 0.159121 2 6 0 -0.165798 1.001240 -0.039397 3 1 0 -2.082453 1.934153 0.229642 4 1 0 0.434801 1.921156 -0.057700 5 8 0 -2.189104 -0.181285 0.307352 6 8 0 0.506014 -0.188016 -0.254925 7 6 0 -3.518920 -0.125136 -0.201435 8 1 0 -3.509747 0.058803 -1.302782 9 1 0 -3.935822 -1.137545 0.026826 10 1 0 -4.106899 0.670758 0.317716 11 6 0 1.836296 -0.183194 0.255755 12 1 0 1.829441 -0.062941 1.365884 13 1 0 2.236622 -1.187490 -0.030631 14 1 0 2.437667 0.631496 -0.216803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346277 0.000000 3 H 1.098770 2.148552 0.000000 4 H 2.148544 1.098773 2.533635 0.000000 5 O 1.382772 2.369043 2.119550 3.382070 0.000000 6 O 2.369069 1.382791 3.382095 2.119569 2.753154 7 C 2.344793 3.540961 2.547536 4.454198 1.424931 8 H 2.661884 3.696799 2.811126 4.536304 2.096252 9 H 3.249908 4.334958 3.593249 5.335273 2.011007 10 H 2.635876 3.971023 2.387950 4.725619 2.098576 11 C 3.540991 2.344863 4.454261 2.547692 4.025731 12 H 3.697046 2.662381 4.536777 2.812161 4.157306 13 H 4.335143 3.249960 5.335430 3.593184 4.551234 14 H 3.970707 2.635568 4.725222 2.387469 4.726770 6 7 8 9 10 6 O 0.000000 7 C 4.025781 0.000000 8 H 4.157555 1.116638 0.000000 9 H 4.550922 1.118428 1.838653 0.000000 10 H 4.726983 1.117445 1.832236 1.839522 0.000000 11 C 1.424945 5.375011 5.573848 5.854958 6.004552 12 H 2.096216 5.573628 5.970220 6.015488 6.072652 13 H 2.011035 5.855257 6.016010 6.172913 6.619266 14 H 2.098651 6.004470 6.072814 6.618929 6.566475 11 12 13 14 11 C 0.000000 12 H 1.116644 0.000000 13 H 1.118431 1.838657 0.000000 14 H 1.117443 1.832234 1.839508 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662413 0.794507 -0.119800 2 6 0 -0.662375 0.794550 0.119779 3 1 0 1.253658 1.718516 -0.182510 4 1 0 -1.253551 1.718608 0.182463 5 8 0 1.338201 -0.394706 -0.322632 6 8 0 -1.338243 -0.394618 0.322740 7 6 0 2.683538 -0.364150 0.145945 8 1 0 2.710039 -0.211318 1.251757 9 1 0 3.083777 -1.373183 -0.123391 10 1 0 3.262599 0.441108 -0.368769 11 6 0 -2.683538 -0.364173 -0.146008 12 1 0 -2.709799 -0.212677 -1.252016 13 1 0 -3.084157 -1.372749 0.124483 14 1 0 -3.262455 0.441881 0.367616 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2602345 1.6463771 1.5184829 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.45208 -1.40776 -1.15128 -1.00732 -0.98458 Alpha occ. eigenvalues -- -0.80723 -0.67522 -0.63461 -0.60370 -0.59282 Alpha occ. eigenvalues -- -0.57529 -0.52704 -0.49029 -0.46787 -0.45592 Alpha occ. eigenvalues -- -0.44177 -0.41232 -0.32611 Alpha virt. eigenvalues -- 0.04639 0.10730 0.10922 0.14885 0.14886 Alpha virt. eigenvalues -- 0.15749 0.15807 0.15993 0.16049 0.16443 Alpha virt. eigenvalues -- 0.16456 0.20472 0.22584 0.24812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.086573 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.086576 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865020 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865022 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.203569 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.203582 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.076438 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.931861 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.896969 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.939562 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.076431 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.931860 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 O 0.000000 0.000000 6 O 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.896977 0.000000 14 H 0.000000 0.939561 Mulliken atomic charges: 1 1 C -0.086573 2 C -0.086576 3 H 0.134980 4 H 0.134978 5 O -0.203569 6 O -0.203582 7 C -0.076438 8 H 0.068139 9 H 0.103031 10 H 0.060438 11 C -0.076431 12 H 0.068140 13 H 0.103023 14 H 0.060439 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048407 2 C 0.048402 5 O -0.203569 6 O -0.203582 7 C 0.155170 11 C 0.155172 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 1.8764 Z= -0.0001 Tot= 1.8764 N-N= 1.627105850629D+02 E-N=-2.761482478354D+02 KE=-2.345230836787D+01 1|1|UNPC-CHWS-263|FOpt|RAM1|ZDO|C4H8O2|JL5810|12-Mar-2013|0||# opt fre q am1||Ethene OMe AM1 optimisation frequency||0,1|C,-1.4973467607,1.00 68059778,0.1591212781|C,-0.1657984602,1.0012396461,-0.0393968585|H,-2. 0824534101,1.9341533414,0.2296424726|H,0.4348012111,1.9211560316,-0.05 76997298|O,-2.1891036235,-0.1812848118,0.3073519708|O,0.5060139724,-0. 1880156027,-0.2549246708|C,-3.5189202167,-0.1251359446,-0.2014353905|H ,-3.5097474792,0.0588031931,-1.302781531|H,-3.9358215094,-1.1375445809 ,0.0268259251|H,-4.1068988265,0.6707575524,0.3177157488|C,1.8362963341 ,-0.1831943848,0.2557552385|H,1.8294408628,-0.0629410436,1.3658839062| H,2.2366222288,-1.1874898948,-0.0306305114|H,2.4376671472,0.6314960107 ,-0.2168034183||Version=EM64W-G09RevC.01|State=1-A|HF=-0.1029054|RMSD= 4.940e-009|RMSF=1.450e-005|Dipole=0.0061548,0.737925,0.0208845|PG=C01 [X(C4H8O2)]||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 16:18:10 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: Ethene_OMe_AM1_opt_freq.chk ------------------------------------- Ethene OMe AM1 optimisation frequency ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4973467607,1.0068059778,0.1591212781 C,0,-0.1657984602,1.0012396461,-0.0393968585 H,0,-2.0824534101,1.9341533414,0.2296424726 H,0,0.4348012111,1.9211560316,-0.0576997298 O,0,-2.1891036235,-0.1812848118,0.3073519708 O,0,0.5060139724,-0.1880156027,-0.2549246708 C,0,-3.5189202167,-0.1251359446,-0.2014353905 H,0,-3.5097474792,0.0588031931,-1.302781531 H,0,-3.9358215094,-1.1375445809,0.0268259251 H,0,-4.1068988265,0.6707575524,0.3177157488 C,0,1.8362963341,-0.1831943848,0.2557552385 H,0,1.8294408628,-0.0629410436,1.3658839062 H,0,2.2366222288,-1.1874898948,-0.0306305114 H,0,2.4376671472,0.6314960107,-0.2168034183 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3463 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0988 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3828 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0988 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.3828 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.4249 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.4249 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1166 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1184 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.1174 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.1166 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.1184 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.1174 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.659 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4675 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 116.8646 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 122.6581 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.4683 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 116.8646 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 113.2499 calculate D2E/DX2 analytically ! ! A8 A(2,6,11) 113.2531 calculate D2E/DX2 analytically ! ! A9 A(5,7,8) 110.5482 calculate D2E/DX2 analytically ! ! A10 A(5,7,9) 103.8471 calculate D2E/DX2 analytically ! ! A11 A(5,7,10) 110.6855 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 110.6997 calculate D2E/DX2 analytically ! ! A13 A(8,7,10) 110.1954 calculate D2E/DX2 analytically ! ! A14 A(9,7,10) 110.7182 calculate D2E/DX2 analytically ! ! A15 A(6,11,12) 110.5441 calculate D2E/DX2 analytically ! ! A16 A(6,11,13) 103.8482 calculate D2E/DX2 analytically ! ! A17 A(6,11,14) 110.6907 calculate D2E/DX2 analytically ! ! A18 A(12,11,13) 110.6994 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 110.1949 calculate D2E/DX2 analytically ! ! A20 A(13,11,14) 110.7169 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 5.3922 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -173.4823 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) -173.4868 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 7.6388 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) -147.8378 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,7) 33.2201 calculate D2E/DX2 analytically ! ! D7 D(1,2,6,11) -147.8287 calculate D2E/DX2 analytically ! ! D8 D(4,2,6,11) 33.2335 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,8) 63.0492 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,9) -178.1882 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,10) -59.3366 calculate D2E/DX2 analytically ! ! D12 D(2,6,11,12) 63.1109 calculate D2E/DX2 analytically ! ! D13 D(2,6,11,13) -178.1281 calculate D2E/DX2 analytically ! ! D14 D(2,6,11,14) -59.275 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 -1.497347 1.006806 0.159121 2 6 0 -0.165798 1.001240 -0.039397 3 1 0 -2.082453 1.934153 0.229642 4 1 0 0.434801 1.921156 -0.057700 5 8 0 -2.189104 -0.181285 0.307352 6 8 0 0.506014 -0.188016 -0.254925 7 6 0 -3.518920 -0.125136 -0.201435 8 1 0 -3.509747 0.058803 -1.302782 9 1 0 -3.935822 -1.137545 0.026826 10 1 0 -4.106899 0.670758 0.317716 11 6 0 1.836296 -0.183194 0.255755 12 1 0 1.829441 -0.062941 1.365884 13 1 0 2.236622 -1.187490 -0.030631 14 1 0 2.437667 0.631496 -0.216803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346277 0.000000 3 H 1.098770 2.148552 0.000000 4 H 2.148544 1.098773 2.533635 0.000000 5 O 1.382772 2.369043 2.119550 3.382070 0.000000 6 O 2.369069 1.382791 3.382095 2.119569 2.753154 7 C 2.344793 3.540961 2.547536 4.454198 1.424931 8 H 2.661884 3.696799 2.811126 4.536304 2.096252 9 H 3.249908 4.334958 3.593249 5.335273 2.011007 10 H 2.635876 3.971023 2.387950 4.725619 2.098576 11 C 3.540991 2.344863 4.454261 2.547692 4.025731 12 H 3.697046 2.662381 4.536777 2.812161 4.157306 13 H 4.335143 3.249960 5.335430 3.593184 4.551234 14 H 3.970707 2.635568 4.725222 2.387469 4.726770 6 7 8 9 10 6 O 0.000000 7 C 4.025781 0.000000 8 H 4.157555 1.116638 0.000000 9 H 4.550922 1.118428 1.838653 0.000000 10 H 4.726983 1.117445 1.832236 1.839522 0.000000 11 C 1.424945 5.375011 5.573848 5.854958 6.004552 12 H 2.096216 5.573628 5.970220 6.015488 6.072652 13 H 2.011035 5.855257 6.016010 6.172913 6.619266 14 H 2.098651 6.004470 6.072814 6.618929 6.566475 11 12 13 14 11 C 0.000000 12 H 1.116644 0.000000 13 H 1.118431 1.838657 0.000000 14 H 1.117443 1.832234 1.839508 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662413 0.794507 -0.119800 2 6 0 -0.662375 0.794550 0.119779 3 1 0 1.253658 1.718516 -0.182510 4 1 0 -1.253551 1.718608 0.182463 5 8 0 1.338201 -0.394706 -0.322632 6 8 0 -1.338243 -0.394618 0.322740 7 6 0 2.683538 -0.364150 0.145945 8 1 0 2.710039 -0.211318 1.251757 9 1 0 3.083777 -1.373183 -0.123391 10 1 0 3.262599 0.441108 -0.368769 11 6 0 -2.683538 -0.364173 -0.146008 12 1 0 -2.709799 -0.212677 -1.252016 13 1 0 -3.084157 -1.372749 0.124483 14 1 0 -3.262455 0.441881 0.367616 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2602345 1.6463771 1.5184829 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.7105850629 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the checkpoint file: Ethene_OMe_AM1_opt_freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = -0.102905388717 A.U. after 2 cycles Convg = 0.8511D-09 -V/T = 0.9956 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 32 NOA= 18 NOB= 18 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803204. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 45 RMS=3.16D-01 Max=3.87D+00 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.06D-02 Max=1.89D-01 LinEq1: Iter= 2 NonCon= 45 RMS=6.38D-03 Max=4.44D-02 LinEq1: Iter= 3 NonCon= 45 RMS=7.85D-04 Max=3.10D-03 LinEq1: Iter= 4 NonCon= 45 RMS=1.03D-04 Max=6.14D-04 LinEq1: Iter= 5 NonCon= 45 RMS=1.31D-05 Max=7.77D-05 LinEq1: Iter= 6 NonCon= 43 RMS=1.90D-06 Max=1.32D-05 LinEq1: Iter= 7 NonCon= 21 RMS=2.42D-07 Max=1.36D-06 LinEq1: Iter= 8 NonCon= 2 RMS=2.87D-08 Max=1.25D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.52D-09 Max=1.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 47.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.45208 -1.40776 -1.15128 -1.00732 -0.98458 Alpha occ. eigenvalues -- -0.80723 -0.67522 -0.63461 -0.60370 -0.59282 Alpha occ. eigenvalues -- -0.57529 -0.52704 -0.49029 -0.46787 -0.45592 Alpha occ. eigenvalues -- -0.44177 -0.41232 -0.32611 Alpha virt. eigenvalues -- 0.04639 0.10730 0.10922 0.14885 0.14886 Alpha virt. eigenvalues -- 0.15749 0.15807 0.15993 0.16049 0.16443 Alpha virt. eigenvalues -- 0.16456 0.20472 0.22584 0.24812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.086573 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.086576 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865020 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865022 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.203569 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.203582 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.076438 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.931861 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.896969 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.939562 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.076431 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.931860 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 O 0.000000 0.000000 6 O 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.896977 0.000000 14 H 0.000000 0.939561 Mulliken atomic charges: 1 1 C -0.086573 2 C -0.086576 3 H 0.134980 4 H 0.134978 5 O -0.203569 6 O -0.203582 7 C -0.076438 8 H 0.068139 9 H 0.103031 10 H 0.060438 11 C -0.076431 12 H 0.068140 13 H 0.103023 14 H 0.060439 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048407 2 C 0.048402 5 O -0.203569 6 O -0.203582 7 C 0.155170 11 C 0.155172 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.171358 2 C 0.171324 3 H 0.109100 4 H 0.109094 5 O -0.642198 6 O -0.642184 7 C 0.352602 8 H -0.016716 9 H 0.040287 10 H -0.014410 11 C 0.352605 12 H -0.016743 13 H 0.040284 14 H -0.014394 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.280458 2 C 0.280418 3 H 0.000000 4 H 0.000000 5 O -0.642198 6 O -0.642184 7 C 0.361763 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.361753 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 1.8764 Z= -0.0001 Tot= 1.8764 N-N= 1.627105850629D+02 E-N=-2.761482478383D+02 KE=-2.345230836738D+01 Exact polarizability: 81.021 0.000 39.159 -4.079 0.000 23.729 Approx polarizability: 48.701 0.000 26.504 -3.195 0.000 15.126 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 --- -1.7222 -1.3130 -0.1086 -0.0076 0.0410 4.4964 Low frequencies --- 31.6366 47.3747 133.5030 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 -- 31.6313 47.3746 133.5030 Red. masses -- 2.5609 2.7951 1.1800 Frc consts -- 0.0015 0.0037 0.0124 IR Inten -- 15.4507 1.5200 0.6198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.07 0.01 -0.05 0.06 0.00 0.03 -0.01 2 6 -0.01 0.02 0.07 -0.01 -0.05 -0.06 0.00 0.03 0.01 3 1 0.01 -0.04 0.05 0.01 -0.05 0.10 0.02 0.02 -0.03 4 1 0.01 0.04 0.05 -0.01 -0.05 -0.10 -0.02 0.02 0.03 5 8 -0.05 -0.05 0.13 0.03 -0.06 0.17 -0.04 0.01 -0.02 6 8 -0.05 0.05 0.13 -0.03 -0.06 -0.17 0.04 0.01 0.02 7 6 0.06 0.03 -0.18 0.11 0.10 -0.08 -0.05 -0.04 0.01 8 1 0.31 0.25 -0.22 0.31 0.37 -0.12 -0.03 0.34 -0.04 9 1 -0.01 -0.03 -0.07 0.10 0.04 0.10 -0.20 -0.19 0.36 10 1 -0.05 -0.08 -0.47 0.00 -0.01 -0.38 0.08 -0.30 -0.26 11 6 0.05 -0.03 -0.18 -0.12 0.10 0.08 0.05 -0.04 -0.01 12 1 0.30 -0.24 -0.21 -0.32 0.37 0.12 0.03 0.34 0.04 13 1 -0.01 0.03 -0.07 -0.10 0.04 -0.09 0.20 -0.19 -0.36 14 1 -0.05 0.08 -0.47 0.00 -0.01 0.39 -0.08 -0.30 0.26 4 5 6 A A A Frequencies -- 152.1070 180.7095 345.3985 Red. masses -- 1.2430 3.7188 3.5348 Frc consts -- 0.0169 0.0716 0.2485 IR Inten -- 10.9801 0.5041 4.9301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.04 0.02 0.14 0.10 0.04 0.00 0.16 2 6 0.00 -0.02 0.04 -0.02 0.14 -0.10 -0.04 0.00 -0.16 3 1 0.00 0.03 0.13 0.11 0.08 0.17 0.00 0.05 0.41 4 1 0.00 -0.03 0.13 -0.11 0.08 -0.17 0.00 0.05 -0.41 5 8 0.01 0.04 -0.06 -0.14 0.03 0.16 0.15 0.12 -0.08 6 8 0.01 -0.04 -0.06 0.14 0.03 -0.16 -0.15 0.12 0.08 7 6 -0.01 -0.01 0.02 -0.07 -0.14 -0.07 0.13 -0.11 -0.02 8 1 -0.04 0.36 -0.03 0.13 -0.38 -0.05 0.15 -0.11 -0.02 9 1 -0.15 -0.16 0.38 -0.18 -0.12 -0.35 -0.07 -0.20 0.00 10 1 0.12 -0.27 -0.23 -0.09 -0.08 0.00 0.30 -0.24 -0.02 11 6 -0.01 0.01 0.02 0.07 -0.14 0.07 -0.13 -0.11 0.02 12 1 -0.04 -0.37 -0.03 -0.13 -0.38 0.05 -0.15 -0.11 0.02 13 1 -0.15 0.16 0.38 0.18 -0.12 0.35 0.07 -0.20 0.00 14 1 0.12 0.27 -0.23 0.09 -0.08 0.00 -0.30 -0.24 0.02 7 8 9 A A A Frequencies -- 444.4850 527.6941 780.9079 Red. masses -- 2.7960 2.5251 4.9905 Frc consts -- 0.3255 0.4143 1.7930 IR Inten -- 5.3316 0.0120 0.8952 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.13 0.06 0.02 -0.04 0.18 0.29 0.22 -0.05 2 6 0.04 0.13 0.06 -0.02 -0.04 -0.18 0.29 -0.22 -0.05 3 1 0.19 -0.20 0.29 0.10 -0.07 0.53 0.39 0.16 0.20 4 1 0.19 0.20 0.29 -0.10 -0.07 -0.53 0.39 -0.16 0.20 5 8 -0.01 -0.16 -0.09 -0.07 -0.05 -0.08 -0.11 0.02 0.05 6 8 -0.01 0.16 -0.09 0.07 -0.05 0.08 -0.11 -0.02 0.05 7 6 -0.03 0.11 0.02 -0.10 0.08 -0.02 -0.15 0.04 -0.03 8 1 -0.18 0.21 0.01 -0.19 0.15 -0.02 -0.17 0.09 -0.02 9 1 0.24 0.20 0.13 0.07 0.13 0.07 -0.03 0.09 0.00 10 1 -0.18 0.22 0.02 -0.19 0.14 -0.02 -0.23 0.11 -0.03 11 6 -0.03 -0.11 0.02 0.10 0.08 0.02 -0.15 -0.04 -0.03 12 1 -0.18 -0.21 0.01 0.19 0.15 0.02 -0.17 -0.09 -0.02 13 1 0.24 -0.20 0.13 -0.07 0.13 -0.07 -0.03 -0.09 0.00 14 1 -0.18 -0.22 0.02 0.19 0.14 0.02 -0.23 -0.11 -0.03 10 11 12 A A A Frequencies -- 836.8816 855.8228 1097.6036 Red. masses -- 1.3510 1.5087 1.9759 Frc consts -- 0.5575 0.6511 1.4025 IR Inten -- 61.5524 0.8944 14.6991 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.11 -0.02 0.00 -0.15 0.05 0.14 0.00 2 6 0.04 0.00 0.11 0.02 0.00 0.15 -0.05 0.14 0.00 3 1 -0.06 0.01 -0.69 0.11 -0.02 0.68 0.35 -0.06 -0.05 4 1 -0.06 -0.01 -0.69 -0.11 -0.02 -0.68 -0.35 -0.06 0.05 5 8 -0.01 0.00 -0.03 0.00 0.00 0.01 -0.01 -0.07 -0.03 6 8 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.01 -0.07 0.03 7 6 -0.02 0.00 -0.01 0.01 0.00 0.00 0.10 -0.07 0.00 8 1 -0.06 0.04 -0.01 0.03 -0.01 0.00 -0.14 0.10 -0.01 9 1 0.04 0.02 0.02 -0.01 -0.01 -0.01 0.49 0.08 0.20 10 1 -0.05 0.03 -0.01 0.02 -0.01 0.00 -0.08 0.09 0.04 11 6 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.10 -0.07 0.00 12 1 -0.06 -0.04 -0.01 -0.03 -0.01 0.00 0.14 0.10 0.01 13 1 0.04 -0.02 0.02 0.01 -0.01 0.01 -0.49 0.08 -0.20 14 1 -0.05 -0.03 -0.01 -0.02 -0.01 0.00 0.08 0.09 -0.04 13 14 15 A A A Frequencies -- 1171.2455 1174.4687 1174.7330 Red. masses -- 1.3368 1.2523 1.3262 Frc consts -- 1.0805 1.0177 1.0783 IR Inten -- 20.5246 0.3593 1.7288 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.00 0.00 0.01 0.00 -0.02 0.04 0.00 2 6 0.02 0.06 0.00 0.00 0.01 0.00 -0.02 -0.04 0.00 3 1 0.18 -0.15 -0.05 -0.01 0.02 0.00 -0.12 0.10 0.03 4 1 0.18 0.15 -0.05 0.01 0.01 0.00 -0.12 -0.10 0.03 5 8 0.00 0.01 0.03 0.01 0.01 -0.04 -0.02 -0.02 0.03 6 8 0.00 -0.01 0.03 -0.01 0.01 0.04 -0.02 0.02 0.03 7 6 -0.02 0.09 -0.04 -0.02 -0.04 0.08 0.06 -0.03 -0.08 8 1 -0.20 -0.12 0.00 0.47 0.05 0.03 -0.50 0.05 -0.04 9 1 -0.40 -0.09 -0.05 0.09 0.06 -0.13 0.28 0.00 0.24 10 1 0.40 -0.12 0.17 -0.40 0.06 -0.26 0.18 0.04 0.21 11 6 -0.02 -0.09 -0.04 0.02 -0.04 -0.08 0.06 0.03 -0.07 12 1 -0.20 0.12 0.00 -0.48 0.05 -0.03 -0.49 -0.05 -0.04 13 1 -0.40 0.09 -0.05 -0.08 0.06 0.13 0.28 0.00 0.24 14 1 0.40 0.12 0.18 0.40 0.06 0.27 0.17 -0.04 0.21 16 17 18 A A A Frequencies -- 1239.7653 1327.7346 1342.6454 Red. masses -- 1.2181 3.6391 3.6020 Frc consts -- 1.1031 3.7798 3.8257 IR Inten -- 0.0228 138.8842 0.1990 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.01 -0.04 0.00 0.02 0.02 -0.01 2 6 -0.01 0.02 -0.01 0.01 0.04 0.00 -0.02 0.02 0.01 3 1 0.46 -0.26 -0.08 -0.48 0.28 0.11 0.40 -0.22 -0.06 4 1 -0.46 -0.26 0.08 -0.48 -0.28 0.11 -0.41 -0.22 0.07 5 8 0.00 -0.04 -0.03 0.21 -0.03 0.06 0.21 0.02 0.06 6 8 0.00 -0.04 0.03 0.21 0.03 0.06 -0.21 0.02 -0.06 7 6 0.01 0.07 0.03 -0.21 -0.02 -0.09 -0.21 -0.06 -0.08 8 1 0.20 -0.12 0.04 -0.13 0.09 -0.07 -0.15 0.29 -0.09 9 1 -0.28 -0.03 -0.13 -0.11 -0.04 0.01 0.02 0.03 -0.10 10 1 0.20 -0.11 -0.01 -0.17 0.08 0.06 -0.19 0.11 0.10 11 6 -0.01 0.07 -0.03 -0.21 0.02 -0.09 0.21 -0.06 0.08 12 1 -0.20 -0.12 -0.04 -0.13 -0.09 -0.07 0.15 0.29 0.09 13 1 0.28 -0.03 0.13 -0.11 0.04 0.01 -0.02 0.03 0.10 14 1 -0.20 -0.11 0.01 -0.17 -0.08 0.06 0.19 0.11 -0.10 19 20 21 A A A Frequencies -- 1351.2727 1364.0408 1364.6084 Red. masses -- 1.4269 1.0724 1.0730 Frc consts -- 1.5351 1.1756 1.1772 IR Inten -- 0.1369 0.1145 1.4023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 2 6 -0.03 0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.42 -0.31 -0.05 0.02 0.00 0.00 -0.09 0.06 0.01 4 1 0.42 0.31 -0.05 -0.02 0.00 0.00 -0.09 -0.06 0.01 5 8 0.03 0.08 0.03 0.01 0.00 0.00 0.00 -0.02 0.00 6 8 0.03 -0.08 0.03 -0.01 0.00 0.00 0.00 0.02 0.00 7 6 -0.03 -0.07 -0.02 0.00 0.02 -0.05 -0.02 0.00 0.05 8 1 -0.13 0.35 -0.06 0.19 -0.27 0.01 -0.18 0.17 0.00 9 1 0.11 0.04 -0.13 -0.16 -0.19 0.47 0.16 0.19 -0.44 10 1 -0.12 0.12 0.11 -0.21 0.25 0.12 0.23 -0.29 -0.17 11 6 -0.03 0.07 -0.02 0.00 0.02 0.05 -0.02 0.00 0.05 12 1 -0.12 -0.35 -0.06 -0.19 -0.26 -0.01 -0.18 -0.18 0.00 13 1 0.11 -0.04 -0.13 0.16 -0.18 -0.46 0.16 -0.19 -0.45 14 1 -0.12 -0.12 0.11 0.20 0.24 -0.12 0.23 0.29 -0.17 22 23 24 A A A Frequencies -- 1376.8208 1382.2584 1424.6532 Red. masses -- 1.1580 1.1138 1.7145 Frc consts -- 1.2934 1.2538 2.0502 IR Inten -- 3.9710 2.2832 24.6389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.02 0.00 0.00 0.02 0.09 0.01 2 6 0.00 0.02 0.00 0.02 0.00 0.00 -0.02 0.09 -0.01 3 1 -0.04 0.05 0.01 -0.18 0.13 0.02 -0.32 0.30 0.08 4 1 0.04 0.05 -0.01 -0.18 -0.12 0.02 0.32 0.30 -0.08 5 8 0.04 -0.01 0.01 -0.03 -0.03 -0.01 0.04 -0.11 -0.02 6 8 -0.04 -0.01 -0.01 -0.03 0.03 -0.01 -0.04 -0.11 0.02 7 6 -0.04 0.05 0.00 0.03 -0.03 0.01 -0.07 0.02 -0.01 8 1 -0.15 -0.44 0.07 0.17 0.41 -0.06 0.34 0.07 -0.02 9 1 0.19 0.08 0.10 -0.23 -0.06 -0.17 0.01 0.04 -0.02 10 1 0.01 -0.25 -0.39 0.08 0.18 0.36 0.30 -0.08 0.23 11 6 0.04 0.05 0.00 0.03 0.03 0.01 0.07 0.02 0.01 12 1 0.15 -0.44 -0.07 0.17 -0.41 -0.05 -0.34 0.07 0.02 13 1 -0.19 0.08 -0.10 -0.23 0.06 -0.17 -0.01 0.04 0.02 14 1 -0.01 -0.25 0.39 0.08 -0.18 0.36 -0.30 -0.08 -0.23 25 26 27 A A A Frequencies -- 1435.0126 1482.5716 1530.1209 Red. masses -- 1.4597 1.3525 2.5468 Frc consts -- 1.7710 1.7516 3.5132 IR Inten -- 166.4137 2.5782 115.0732 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 -0.01 -0.03 -0.06 0.00 -0.10 0.17 0.03 2 6 0.05 0.09 -0.01 0.03 -0.06 0.00 -0.10 -0.17 0.03 3 1 -0.18 0.08 0.04 0.11 -0.15 -0.03 0.25 -0.09 -0.06 4 1 -0.18 -0.08 0.04 -0.11 -0.15 0.03 0.25 0.09 -0.06 5 8 -0.02 0.05 0.01 -0.04 0.06 0.01 0.07 -0.11 -0.02 6 8 -0.02 -0.05 0.01 0.04 0.06 -0.01 0.07 0.11 -0.02 7 6 0.07 -0.01 0.02 -0.06 -0.01 -0.02 0.06 0.01 0.02 8 1 -0.41 0.00 0.03 0.32 -0.03 -0.02 -0.26 0.03 0.02 9 1 -0.25 -0.09 -0.12 0.42 0.14 0.19 -0.40 -0.14 -0.18 10 1 -0.34 0.11 -0.24 0.27 -0.11 0.16 -0.22 0.10 -0.13 11 6 0.07 0.01 0.02 0.06 -0.01 0.02 0.06 -0.01 0.02 12 1 -0.41 0.00 0.03 -0.32 -0.03 0.02 -0.26 -0.03 0.02 13 1 -0.25 0.09 -0.12 -0.42 0.14 -0.19 -0.40 0.14 -0.18 14 1 -0.34 -0.11 -0.23 -0.27 -0.12 -0.16 -0.22 -0.10 -0.13 28 29 30 A A A Frequencies -- 1870.3621 3066.3152 3066.3389 Red. masses -- 10.1295 1.0892 1.0892 Frc consts -- 20.8781 6.0339 6.0340 IR Inten -- 14.2793 2.4604 0.7423 Atom AN X Y Z X Y Z X Y Z 1 6 0.62 -0.12 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.62 -0.12 0.10 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.03 0.28 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.03 0.28 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.04 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.04 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 0.02 0.00 -0.01 -0.01 0.02 -0.02 -0.04 0.07 8 1 0.04 -0.01 0.00 -0.01 -0.04 -0.21 -0.04 -0.10 -0.57 9 1 0.00 0.05 0.02 -0.02 0.02 0.02 -0.04 0.05 0.05 10 1 0.02 -0.01 0.01 0.15 0.20 -0.12 0.39 0.53 -0.31 11 6 0.04 0.02 0.00 -0.02 0.04 0.07 0.01 -0.01 -0.02 12 1 -0.04 -0.01 0.00 -0.04 0.10 -0.57 0.01 -0.04 0.21 13 1 0.00 0.05 -0.02 -0.04 -0.05 0.05 0.02 0.02 -0.02 14 1 -0.02 -0.01 -0.01 0.39 -0.53 -0.31 -0.15 0.20 0.12 31 32 33 A A A Frequencies -- 3082.1485 3082.1943 3150.9331 Red. masses -- 1.0894 1.0894 1.0241 Frc consts -- 6.0976 6.0978 5.9908 IR Inten -- 5.4512 4.8082 1.7328 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 4 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 6 0.00 -0.03 -0.02 0.00 0.07 0.04 0.02 -0.01 0.01 8 1 0.01 0.02 0.23 -0.02 -0.04 -0.52 -0.01 -0.05 -0.33 9 1 -0.12 0.26 0.06 0.27 -0.59 -0.14 -0.15 0.36 0.10 10 1 0.08 0.10 -0.08 -0.19 -0.22 0.18 -0.15 -0.22 0.14 11 6 0.00 0.07 -0.04 0.00 0.03 -0.02 0.03 0.01 0.01 12 1 0.02 -0.04 0.52 0.01 -0.02 0.23 -0.01 0.06 -0.43 13 1 -0.27 -0.59 0.14 -0.12 -0.26 0.06 -0.20 -0.48 0.13 14 1 0.19 -0.22 -0.18 0.08 -0.10 -0.08 -0.20 0.29 0.18 34 35 36 A A A Frequencies -- 3151.0128 3187.6523 3201.4138 Red. masses -- 1.0241 1.0719 1.0830 Frc consts -- 5.9910 6.4174 6.5396 IR Inten -- 5.5867 59.7141 15.1533 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.03 -0.05 0.00 2 6 0.00 0.00 0.00 -0.03 0.04 0.00 0.03 -0.05 0.00 3 1 0.00 -0.01 0.00 0.37 0.60 -0.04 0.38 0.60 -0.04 4 1 0.00 0.00 0.00 0.37 -0.60 -0.04 -0.37 0.59 0.04 5 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.06 -0.43 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 -0.20 0.48 0.13 -0.01 0.02 0.00 0.00 0.01 0.00 10 1 -0.20 -0.29 0.18 0.00 -0.01 0.01 0.00 0.00 0.00 11 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.05 0.32 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.15 0.36 -0.10 -0.01 -0.02 0.00 0.00 0.01 0.00 14 1 0.15 -0.22 -0.14 0.00 0.01 0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 88.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 147.202831096.189431188.51600 X 0.99994 0.00000 0.01074 Y 0.00000 1.00000 0.00000 Z -0.01074 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.58840 0.07901 0.07288 Rotational constants (GHZ): 12.26023 1.64638 1.51848 Zero-point vibrational energy 313627.6 (Joules/Mol) 74.95880 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.51 68.16 192.08 218.85 260.00 (Kelvin) 496.95 639.51 759.23 1123.55 1204.08 1231.34 1579.20 1685.16 1689.80 1690.18 1783.74 1910.31 1931.76 1944.18 1962.55 1963.36 1980.94 1988.76 2049.76 2064.66 2133.09 2201.50 2691.03 4411.74 4411.77 4434.52 4434.58 4533.48 4533.60 4586.31 4606.11 Zero-point correction= 0.119454 (Hartree/Particle) Thermal correction to Energy= 0.127142 Thermal correction to Enthalpy= 0.128086 Thermal correction to Gibbs Free Energy= 0.086176 Sum of electronic and zero-point Energies= 0.016549 Sum of electronic and thermal Energies= 0.024236 Sum of electronic and thermal Enthalpies= 0.025181 Sum of electronic and thermal Free Energies= -0.016729 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.783 23.937 88.207 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.339 Rotational 0.889 2.981 26.753 Vibrational 78.005 17.976 22.115 Vibration 1 0.594 1.983 5.724 Vibration 2 0.595 1.979 4.924 Vibration 3 0.613 1.920 2.895 Vibration 4 0.619 1.900 2.646 Vibration 5 0.630 1.866 2.321 Vibration 6 0.724 1.585 1.187 Vibration 7 0.804 1.373 0.813 Vibration 8 0.883 1.189 0.592 Q Log10(Q) Ln(Q) Total Bot 0.230063D-39 -39.638154 -91.270221 Total V=0 0.202750D+16 15.306961 35.245580 Vib (Bot) 0.451887D-52 -52.344971 -120.528749 Vib (Bot) 1 0.654490D+01 0.815903 1.878686 Vib (Bot) 2 0.436467D+01 0.639951 1.473541 Vib (Bot) 3 0.152569D+01 0.183466 0.422447 Vib (Bot) 4 0.133225D+01 0.124586 0.286871 Vib (Bot) 5 0.111118D+01 0.045786 0.105426 Vib (Bot) 6 0.535752D+00 -0.271036 -0.624083 Vib (Bot) 7 0.387533D+00 -0.411692 -0.947955 Vib (Bot) 8 0.303722D+00 -0.517524 -1.191643 Vib (V=0) 0.398239D+03 2.600144 5.987052 Vib (V=0) 1 0.706397D+01 0.849049 1.955008 Vib (V=0) 2 0.489321D+01 0.689594 1.587849 Vib (V=0) 3 0.210553D+01 0.323362 0.744568 Vib (V=0) 4 0.192299D+01 0.283977 0.653880 Vib (V=0) 5 0.171850D+01 0.235148 0.541449 Vib (V=0) 6 0.123282D+01 0.090901 0.209307 Vib (V=0) 7 0.113260D+01 0.054076 0.124515 Vib (V=0) 8 0.108502D+01 0.035437 0.081597 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324764D+08 7.511567 17.296023 Rotational 0.156765D+06 5.195250 11.962505 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041537 -0.000001774 0.000009671 2 6 0.000062433 -0.000015458 -0.000010702 3 1 0.000014555 -0.000001034 -0.000001008 4 1 -0.000012955 -0.000004543 0.000002518 5 8 0.000016028 0.000011854 -0.000002533 6 8 -0.000012453 0.000028374 0.000004936 7 6 -0.000007422 -0.000003728 0.000011918 8 1 -0.000006444 0.000001649 0.000000803 9 1 -0.000009132 -0.000005328 -0.000002736 10 1 -0.000002717 -0.000005021 -0.000011850 11 6 -0.000009122 0.000002662 -0.000010026 12 1 0.000006136 0.000002760 -0.000003239 13 1 0.000003994 -0.000004466 0.000002982 14 1 -0.000001363 -0.000005946 0.000009266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062433 RMS 0.000014502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037210 RMS 0.000011187 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 --- 0.00116 0.00178 0.00268 0.00272 0.01673 Eigenvalues --- 0.03320 0.04661 0.07735 0.07738 0.07767 Eigenvalues --- 0.07767 0.11499 0.12269 0.14675 0.14694 Eigenvalues --- 0.17795 0.18127 0.18310 0.18409 0.18658 Eigenvalues --- 0.20035 0.30426 0.30707 0.33998 0.34000 Eigenvalues --- 0.34695 0.34721 0.36146 0.36197 0.36876 Eigenvalues --- 0.37266 0.51229 0.52481 0.69788 0.74629 Eigenvalues --- 0.86815 Angle between quadratic step and forces= 77.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037942 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54409 0.00004 0.00000 0.00007 0.00007 2.54416 R2 2.07637 -0.00001 0.00000 -0.00003 -0.00003 2.07635 R3 2.61306 0.00000 0.00000 -0.00003 -0.00003 2.61303 R4 2.07638 -0.00001 0.00000 -0.00003 -0.00003 2.07635 R5 2.61310 -0.00003 0.00000 -0.00007 -0.00007 2.61303 R6 2.69273 0.00002 0.00000 0.00001 0.00001 2.69274 R7 2.69276 0.00000 0.00000 -0.00001 -0.00001 2.69274 R8 2.11014 0.00000 0.00000 0.00001 0.00001 2.11015 R9 2.11352 0.00001 0.00000 0.00002 0.00002 2.11354 R10 2.11166 -0.00001 0.00000 -0.00003 -0.00003 2.11164 R11 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 R12 2.11353 0.00000 0.00000 0.00001 0.00001 2.11354 R13 2.11166 -0.00001 0.00000 -0.00002 -0.00002 2.11164 A1 2.14080 -0.00001 0.00000 -0.00010 -0.00010 2.14070 A2 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A3 2.03967 0.00001 0.00000 0.00010 0.00010 2.03977 A4 2.14079 -0.00001 0.00000 -0.00009 -0.00009 2.14070 A5 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10255 A6 2.03967 0.00001 0.00000 0.00010 0.00010 2.03977 A7 1.97658 0.00004 0.00000 0.00010 0.00010 1.97669 A8 1.97664 0.00001 0.00000 0.00005 0.00005 1.97669 A9 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A10 1.81247 0.00001 0.00000 0.00004 0.00004 1.81251 A11 1.93183 0.00001 0.00000 0.00009 0.00009 1.93192 A12 1.93207 -0.00001 0.00000 -0.00003 -0.00003 1.93204 A13 1.92327 -0.00001 0.00000 -0.00009 -0.00009 1.92318 A14 1.93240 -0.00001 0.00000 0.00000 0.00000 1.93240 A15 1.92936 0.00001 0.00000 0.00008 0.00008 1.92943 A16 1.81249 0.00000 0.00000 0.00002 0.00002 1.81251 A17 1.93192 0.00001 0.00000 0.00000 0.00000 1.93192 A18 1.93207 0.00000 0.00000 -0.00003 -0.00003 1.93204 A19 1.92326 -0.00001 0.00000 -0.00008 -0.00008 1.92318 A20 1.93237 0.00000 0.00000 0.00002 0.00002 1.93240 D1 0.09411 0.00000 0.00000 0.00005 0.00005 0.09416 D2 -3.02784 0.00000 0.00000 0.00001 0.00001 -3.02782 D3 -3.02792 0.00000 0.00000 0.00009 0.00009 -3.02782 D4 0.13332 0.00000 0.00000 0.00006 0.00006 0.13338 D5 -2.58026 0.00000 0.00000 0.00004 0.00004 -2.58022 D6 0.57980 0.00000 0.00000 0.00008 0.00008 0.57988 D7 -2.58010 0.00000 0.00000 -0.00012 -0.00012 -2.58022 D8 0.58003 0.00000 0.00000 -0.00015 -0.00015 0.57988 D9 1.10042 0.00000 0.00000 0.00036 0.00036 1.10078 D10 -3.10997 0.00000 0.00000 0.00035 0.00035 -3.10962 D11 -1.03562 0.00000 0.00000 0.00041 0.00041 -1.03521 D12 1.10149 0.00000 0.00000 -0.00071 -0.00071 1.10078 D13 -3.10892 0.00000 0.00000 -0.00070 -0.00070 -3.10962 D14 -1.03454 0.00000 0.00000 -0.00066 -0.00066 -1.03521 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001011 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-1.192615D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3463 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0988 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3828 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0988 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3828 -DE/DX = 0.0 ! ! R6 R(5,7) 1.4249 -DE/DX = 0.0 ! ! R7 R(6,11) 1.4249 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1166 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1184 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1174 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1166 -DE/DX = 0.0 ! ! R12 R(11,13) 1.1184 -DE/DX = 0.0 ! ! R13 R(11,14) 1.1174 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.659 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4675 -DE/DX = 0.0 ! ! A3 A(3,1,5) 116.8646 -DE/DX = 0.0 ! ! A4 A(1,2,4) 122.6581 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.4683 -DE/DX = 0.0 ! ! A6 A(4,2,6) 116.8646 -DE/DX = 0.0 ! ! A7 A(1,5,7) 113.2499 -DE/DX = 0.0 ! ! A8 A(2,6,11) 113.2531 -DE/DX = 0.0 ! ! A9 A(5,7,8) 110.5482 -DE/DX = 0.0 ! ! A10 A(5,7,9) 103.8471 -DE/DX = 0.0 ! ! A11 A(5,7,10) 110.6855 -DE/DX = 0.0 ! ! A12 A(8,7,9) 110.6997 -DE/DX = 0.0 ! ! A13 A(8,7,10) 110.1954 -DE/DX = 0.0 ! ! A14 A(9,7,10) 110.7182 -DE/DX = 0.0 ! ! A15 A(6,11,12) 110.5441 -DE/DX = 0.0 ! ! A16 A(6,11,13) 103.8482 -DE/DX = 0.0 ! ! A17 A(6,11,14) 110.6907 -DE/DX = 0.0 ! ! A18 A(12,11,13) 110.6994 -DE/DX = 0.0 ! ! A19 A(12,11,14) 110.1949 -DE/DX = 0.0 ! ! A20 A(13,11,14) 110.7169 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 5.3922 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -173.4823 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -173.4868 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 7.6388 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -147.8378 -DE/DX = 0.0 ! ! D6 D(3,1,5,7) 33.2201 -DE/DX = 0.0 ! ! D7 D(1,2,6,11) -147.8287 -DE/DX = 0.0 ! ! D8 D(4,2,6,11) 33.2335 -DE/DX = 0.0 ! ! D9 D(1,5,7,8) 63.0492 -DE/DX = 0.0 ! ! D10 D(1,5,7,9) -178.1882 -DE/DX = 0.0 ! ! D11 D(1,5,7,10) -59.3366 -DE/DX = 0.0 ! ! D12 D(2,6,11,12) 63.1109 -DE/DX = 0.0 ! ! D13 D(2,6,11,13) -178.1281 -DE/DX = 0.0 ! ! D14 D(2,6,11,14) -59.275 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-263|Freq|RAM1|ZDO|C4H8O2|JL5810|12-Mar-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Ethene OMe AM1 o ptimisation frequency||0,1|C,-1.4973467607,1.0068059778,0.1591212781|C ,-0.1657984602,1.0012396461,-0.0393968585|H,-2.0824534101,1.9341533414 ,0.2296424726|H,0.4348012111,1.9211560316,-0.0576997298|O,-2.189103623 5,-0.1812848118,0.3073519708|O,0.5060139724,-0.1880156027,-0.254924670 8|C,-3.5189202167,-0.1251359446,-0.2014353905|H,-3.5097474792,0.058803 1931,-1.302781531|H,-3.9358215094,-1.1375445809,0.0268259251|H,-4.1068 988265,0.6707575524,0.3177157488|C,1.8362963341,-0.1831943848,0.255755 2385|H,1.8294408628,-0.0629410436,1.3658839062|H,2.2366222288,-1.18748 98948,-0.0306305114|H,2.4376671472,0.6314960107,-0.2168034183||Version =EM64W-G09RevC.01|State=1-A|HF=-0.1029054|RMSD=8.511e-010|RMSF=1.450e- 005|ZeroPoint=0.1194544|Thermal=0.1271417|Dipole=0.0061548,0.737925,0. 0208845|DipoleDeriv=0.3450369,0.2515035,-0.1243714,0.9102244,0.2668528 ,-0.0215203,-0.2434466,-0.0113762,-0.0978157,0.325601,-0.245068,-0.137 8487,-0.8958552,0.2830458,0.0446967,-0.2941686,0.0368427,-0.0946753,0. 0808014,-0.0296348,0.0151757,-0.1295115,0.0950599,0.0208253,0.0785973, 0.0259931,0.1514393,0.0834189,0.0289576,0.0164564,0.1250924,0.0952923, -0.0242005,0.0853351,-0.0304653,0.1485707,-1.0940076,-0.141752,0.01759 66,-0.6675591,-0.4975182,-0.0459681,0.1420945,-0.0302781,-0.3350678,-1 .0801803,0.1503414,0.0262969,0.6680496,-0.5149793,0.0358772,0.1803369, 0.0179305,-0.3313911,0.7344524,-0.0369675,0.1066217,-0.1078383,0.05510 14,0.0695173,0.0801704,0.0472718,0.2682529,-0.0529184,0.0047864,0.0068 552,0.0316075,0.0046562,0.0103645,0.0046031,-0.003723,-0.0018869,-0.00 68169,-0.0198079,-0.0032902,0.061428,0.0869132,-0.0015599,-0.0347875,- 0.02002,0.0407651,-0.0052979,-0.0038553,-0.0177413,0.0210792,-0.012757 9,-0.0129163,-0.0238726,-0.0093358,-0.0251745,0.7364432,0.0194179,0.10 72112,0.0916774,0.0604196,-0.0830849,0.0850433,-0.0605251,0.260952,-0. 053571,-0.0041736,0.0064015,-0.0308277,0.0055944,-0.0100708,0.0028438, 0.0040636,-0.002251,-0.007422,0.0215353,-0.0020944,-0.0577671,0.086146 8,0.0041855,-0.0378837,0.0232115,0.0421271,-0.0055305,0.0047174,-0.017 2764,-0.0197992,-0.0138067,0.0138549,-0.0248695,0.0104107,-0.0238437|P olar=81.2162167,-0.289364,39.1486618,-2.2998255,0.4609819,23.5444607|H yperPolar=3.6118957,143.5695194,-0.986237,41.2546059,3.7662075,-18.872 462,1.0170809,-1.0084634,7.9020115,0.6990182|PG=C01 [X(C4H8O2)]|NImag= 0||1.01229987,0.02760390,0.69563173,-0.09802061,-0.01210605,0.13712145 ,-0.58921318,0.00615407,0.06970084,1.01134717,-0.00142150,-0.07328760, 0.00431414,-0.02731482,0.69325412,0.06939645,-0.00654041,-0.05457011,- 0.09909697,0.04522146,0.14037573,-0.11947683,0.12616936,0.00950455,-0. 02632667,0.02850861,0.00451345,0.14412532,0.12382454,-0.22320953,-0.01 635113,0.01126928,-0.00428507,-0.00172365,-0.13382756,0.28144282,0.007 05034,-0.01663550,-0.03559160,0.00702907,-0.00578504,-0.00253555,-0.01 533230,0.01596794,0.02233866,-0.02699358,-0.02834234,0.00293355,-0.123 70124,-0.12818760,0.00249841,-0.00087177,0.00021120,-0.00008006,0.1486 6327,-0.01127425,-0.00403278,0.00155759,-0.12570975,-0.22024164,0.0056 8278,-0.00018621,0.00033420,-0.00015513,0.13672109,0.27786292,0.006486 50,0.00556781,-0.00212160,0.00018608,0.00600754,-0.03433054,-0.0000883 9,0.00019447,-0.00033599,-0.00782819,-0.00118347,0.02137260,-0.1361071 9,-0.14208115,0.00918799,-0.06538206,-0.05890568,0.01302544,0.00531054 ,0.00195258,0.00080529,-0.00291192,0.00190614,0.00072345,0.60283347,-0 .12434275,-0.37252518,0.05522130,-0.04204241,-0.01338027,0.01124624,-0 .01684032,-0.05387660,0.00482585,0.00215896,0.00203395,-0.00510576,0.1 5333281,0.51937715,0.00498703,0.05771343,-0.04622996,0.01212953,0.0053 1086,0.00565361,0.00099165,0.00246517,0.00651616,-0.00015088,-0.000783 27,0.00806976,0.12724129,-0.09406046,0.13094908,-0.06367958,0.05892764 ,0.01615989,-0.13169406,0.13735535,0.01600143,-0.00297880,-0.00186481, 0.00069983,0.00554115,-0.00298328,0.00055688,0.00008856,-0.00270914,0. 00034388,0.59742927,0.04213952,-0.01406653,-0.01256097,0.11988373,-0.3 6943042,-0.07361623,-0.00206511,0.00178796,0.00473677,0.01576547,-0.05 349953,-0.00822940,0.00273171,0.00289748,-0.00187124,-0.16175679,0.512 85077,0.01441116,-0.00660156,0.00464105,0.01076441,-0.07602905,-0.0536 7514,-0.00026051,0.00042938,0.00838399,0.00184317,-0.00588125,0.005909 69,0.00053390,0.00230414,-0.00487145,0.12011396,0.11345127,0.14275998, -0.07135466,-0.05208009,-0.00458152,0.00052881,0.00337577,-0.00094416, 0.00138105,-0.00139836,-0.00057085,-0.00016620,-0.00068768,0.00010232, -0.29432998,0.03707592,-0.10606610,0.00205767,-0.00196618,-0.00084486, 0.56984010,-0.05656885,-0.00394223,-0.02027592,-0.00145025,-0.00648299 ,-0.00035989,-0.00284454,-0.00207283,-0.00054994,-0.00063539,0.0002075 9,0.00213235,0.04563067,-0.08197025,0.03063545,0.00022263,0.00074943,- 0.00087952,0.00962835,0.55369607,-0.00364129,-0.02071453,-0.00295190,0 .00182938,0.00342892,-0.00046701,-0.00063848,-0.00109683,0.00055222,0. 00112276,-0.00016576,0.00104747,-0.11179609,0.02820284,-0.08698679,-0. 00051185,0.00077132,0.00005248,0.02330806,-0.01470332,0.51629388,0.001 29302,0.00038624,-0.00269891,0.00019040,-0.00004326,-0.00013616,-0.000 14365,-0.00015188,0.00004042,0.00012953,0.00004740,0.00020101,-0.02374 806,0.00685327,-0.04159160,-0.00035583,0.00030969,0.00012583,-0.038615 25,-0.00441065,0.01548550,0.05656088,-0.00059093,-0.00013542,-0.000691 20,-0.00006521,0.00027857,0.00003385,0.00001891,-0.00008076,-0.0000559 3,-0.00000878,-0.00004205,0.00004698,0.00327503,0.00466538,0.00306190, 0.00015123,-0.00019682,-0.00010931,-0.00195325,-0.04896930,0.04006270, -0.00014731,0.04952919,-0.00059252,-0.00072261,-0.00025473,-0.00001369 ,0.00017282,-0.00002809,-0.00007756,-0.00008748,-0.00017609,0.00003309 ,-0.00001180,-0.00004027,-0.02389811,0.00514680,-0.02541357,0.00007346 ,-0.00004847,0.00001873,0.00913244,0.03873729,-0.27594532,0.00519248,- 0.04891711,0.33560354,-0.00572819,0.00305637,-0.00269180,-0.00003389,- 0.00188319,-0.00020692,-0.00006319,0.00026691,-0.00004164,-0.00024685, 0.00008591,0.00043364,-0.03784156,-0.04304189,-0.00005252,-0.00004641, 0.00028346,-0.00011449,-0.07027687,-0.07174724,0.01678197,0.00287095,- 0.00512379,0.00346905,0.10540340,0.00004985,-0.00038096,0.00040379,-0. 00015214,0.00058638,0.00012706,0.00013656,0.00010442,-0.00001823,0.000 04035,-0.00005954,-0.00008929,-0.02227435,-0.00597896,-0.00441614,0.00 021765,-0.00024218,-0.00005545,-0.07888208,-0.24495138,0.04746425,-0.0 0435269,-0.00790022,0.00912845,0.10806641,0.28689089,-0.00252491,0.001 57728,-0.00018585,-0.00013020,-0.00086582,-0.00008168,-0.00000664,0.00 007078,-0.00004884,-0.00013689,0.00004518,0.00011433,-0.00683210,-0.01 213946,0.00579131,-0.00005090,0.00009533,-0.00003184,0.01932650,0.0503 3145,-0.05389935,0.00869498,0.02644123,-0.01162235,-0.01679053,-0.0531 4421,0.05446513,-0.00164593,0.00187066,0.00188643,-0.00007782,0.000185 18,-0.00000235,-0.00061947,-0.00082075,-0.00007684,-0.00007217,-0.0000 0326,-0.00025514,-0.04963825,0.02798629,0.00278499,0.00005437,-0.00018 074,0.00011069,-0.09781110,0.08200122,0.05795513,0.00165207,0.00451357 ,0.00670374,0.00587383,-0.00272641,-0.00161270,0.14228175,-0.00091799, 0.00162746,0.00042523,-0.00003805,-0.00020258,-0.00012362,0.00035690,- 0.00035594,-0.00018195,-0.00001830,0.00000809,0.00000365,0.01500988,-0 .00163264,0.00097235,0.00000371,0.00009606,0.00009630,0.08682306,-0.16 629365,-0.08318965,0.00152133,0.00285634,-0.00339696,0.01003740,-0.028 08359,-0.01239599,-0.11278732,0.19199339,0.00065113,0.00127556,0.00097 381,0.00006546,-0.00023595,-0.00011399,0.00037053,0.00010147,-0.000037 26,-0.00003037,0.00003857,-0.00006991,-0.00825718,0.00530178,0.0063423 3,-0.00019544,0.00014932,0.00013928,0.06088397,-0.08512408,-0.09762046 ,0.01472900,-0.01988687,-0.02213122,-0.00080725,0.00059093,0.00548183, -0.06749239,0.09779025,0.10703920,0.00049376,-0.00343213,-0.00113390,- 0.06949620,0.05331804,-0.00125529,-0.00014460,0.00068861,0.00010490,0. 00145412,0.00136579,-0.00048422,0.00208727,0.00198803,-0.00071732,-0.2 9548311,-0.02735862,-0.10840811,-0.00159111,0.00018525,0.00009581,0.00 020497,-0.00008144,-0.00003631,0.00011342,-0.00016060,0.00008664,0.000 01568,-0.00000026,0.00010386,0.56943995,0.00123009,-0.00625334,0.00004 865,0.05774588,-0.00810577,0.02009158,0.00057737,0.00029998,-0.0021760 0,0.00281580,-0.00222639,0.00040278,-0.00021605,0.00071040,0.00093117, -0.03557556,-0.07754450,-0.02832703,-0.00016212,0.00007433,-0.00006288 ,0.00001733,-0.00001684,-0.00000639,0.00002519,-0.00001221,-0.00000007 ,-0.00003801,-0.00001196,0.00001507,-0.01121276,0.55227666,0.00184381, -0.00379068,-0.00065934,-0.00005469,0.02050859,-0.00063749,0.00115957, 0.00010507,0.00093218,-0.00046028,0.00095069,0.00063640,-0.00053623,-0 .00072391,0.00006140,-0.11456908,-0.02578866,-0.09021811,0.00008672,0. 00007103,-0.00009380,-0.00002767,0.00000532,-0.00001888,0.00003480,-0. 00000938,0.00002948,0.00000288,-0.00000296,0.00000840,0.02296705,0.016 34310,0.51805255,0.00019218,0.00005375,-0.00013375,0.00130103,-0.00026 111,-0.00270541,0.00012874,-0.00006163,0.00019740,-0.00014131,0.000149 68,0.00005026,-0.00036393,-0.00031421,0.00010989,-0.02386735,-0.003962 84,-0.04192985,0.00020623,-0.00001952,-0.00002884,-0.00002558,0.000007 51,0.00000584,-0.00000924,0.00001878,-0.00001048,-0.00000378,0.0000048 1,-0.00000862,-0.03852715,0.00339116,0.01519457,0.05655460,0.00006728, 0.00028736,-0.00001358,0.00059696,-0.00022340,0.00073596,0.00000405,-0 .00003916,-0.00005015,-0.00001394,-0.00009091,0.00006004,-0.00015247,- 0.00019716,0.00009474,-0.00141811,0.00513666,-0.00061090,0.00007966,-0 .00001800,-0.00000480,-0.00000731,0.00000510,0.00000203,-0.00000840,0. 00000853,-0.00000572,0.00000385,-0.00000120,-0.00000435,0.00130758,-0. 04526878,-0.02698747,-0.00033296,0.04485550,-0.00001257,-0.00015426,-0 .00003876,-0.00054258,0.00073257,-0.00017288,0.00003370,0.00001120,-0. 00004222,-0.00007640,0.00009291,-0.00016723,0.00006516,0.00003443,0.00 002693,-0.02410641,-0.00298989,-0.02576445,-0.00003146,0.00000700,-0.0 0001878,0.00000537,-0.00000178,-0.00000097,0.00000554,-0.00000346,0.00 000362,0.00000217,-0.00000020,0.00000476,0.00873949,-0.02555542,-0.279 72655,0.00580580,0.03203226,0.34027212,0.00000027,0.00190121,-0.000101 64,-0.00577719,-0.00280959,-0.00285883,-0.00024922,-0.00010710,0.00042 899,-0.00006970,-0.00026143,-0.00005634,-0.00005442,-0.00027930,-0.000 12950,-0.03674475,0.04347128,0.00249163,0.00011542,-0.00002924,0.00003 336,-0.00000937,0.00000835,0.00000609,-0.00002123,0.00001600,-0.000009 12,0.00000570,0.00000289,-0.00000999,-0.06786894,0.06782346,0.01993660 ,0.00301715,0.00476198,0.00360869,0.10191070,0.00016854,0.00050744,-0. 00009016,0.00018657,-0.00022166,-0.00036145,-0.00002926,-0.00005909,0. 00007218,-0.00013296,0.00011356,0.00002798,-0.00021743,-0.00023093,0.0 0004593,0.02312254,-0.00798116,0.00363531,0.00015322,-0.00001475,0.000 00631,-0.00001783,0.00000814,0.00000363,-0.00001479,0.00001945,-0.0000 0898,-0.00000263,-0.00000009,-0.00001036,0.07480167,-0.24108025,-0.058 49551,0.00369516,-0.00600696,-0.00885767,-0.10395955,0.28347086,-0.000 10623,0.00090319,-0.00003791,-0.00254891,-0.00153937,-0.00029539,-0.00 013982,-0.00005282,0.00011616,-0.00001544,-0.00006160,-0.00005124,-0.0 0006516,-0.00010613,-0.00003453,-0.00533243,0.01148457,0.00670032,0.00 009569,-0.00000395,0.00002979,-0.00001143,0.00000616,0.00000418,-0.000 00985,0.00001060,-0.00000586,-0.00000380,0.00000169,-0.00001054,0.0228 3640,-0.06141058,-0.06017550,0.00849449,-0.02625389,-0.01366169,-0.021 91282,0.06657280,0.06137177,-0.00008026,-0.00018787,-0.00001102,-0.001 66540,-0.00191580,0.00177098,-0.00007150,0.00001907,-0.00025443,-0.000 61337,0.00082972,-0.00002773,0.00005742,0.00017506,0.00011915,-0.05032 126,-0.02729487,0.00116254,0.00001621,0.00003733,0.00000503,-0.0000039 3,-0.00000393,0.00000194,0.00000572,0.00000274,-0.00000366,-0.00001482 ,0.00000206,-0.00000275,-0.10069771,-0.08642156,0.05442242,0.00153858, -0.00488812,0.00650343,0.00574547,0.00224671,-0.00128071,0.14610490,0. 00003227,-0.00022051,0.00011769,0.00093644,0.00174219,-0.00041312,0.00 002134,0.00000963,0.00000517,-0.00037363,-0.00036742,0.00016427,0.0000 0851,0.00010735,-0.00010013,-0.01369325,-0.00055747,-0.00142208,-0.000 00624,-0.00001172,0.00000178,-0.00000426,-0.00000131,-0.00000019,-0.00 000242,-0.00000063,-0.00000106,-0.00000165,0.00000027,-0.00000138,-0.0 9140916,-0.17284099,0.07781442,-0.00236864,0.00155243,0.00465226,-0.01 053890,-0.02852457,0.01044938,0.11739947,0.19911272,0.00007177,0.00022 828,-0.00009398,0.00068236,-0.00124168,0.00087914,-0.00002978,-0.00003 352,-0.00007196,0.00034751,-0.00012548,-0.00003361,-0.00019788,-0.0001 4781,0.00012536,-0.00918346,-0.00558360,0.00595514,0.00010345,-0.00001 794,0.00000758,-0.00000880,0.00000414,0.00000501,-0.00000996,0.0000111 0,-0.00001000,-0.00000284,0.00000180,-0.00000619,0.05710121,0.07970602 ,-0.08819075,0.01495870,0.02100573,-0.02071396,-0.00142711,-0.00254004 ,0.00605037,-0.06240523,-0.09126697,0.09609789||0.00004154,0.00000177, -0.00000967,-0.00006243,0.00001546,0.00001070,-0.00001455,0.00000103,0 .00000101,0.00001296,0.00000454,-0.00000252,-0.00001603,-0.00001185,0. 00000253,0.00001245,-0.00002837,-0.00000494,0.00000742,0.00000373,-0.0 0001192,0.00000644,-0.00000165,-0.00000080,0.00000913,0.00000533,0.000 00274,0.00000272,0.00000502,0.00001185,0.00000912,-0.00000266,0.000010 03,-0.00000614,-0.00000276,0.00000324,-0.00000399,0.00000447,-0.000002 98,0.00000136,0.00000595,-0.00000927|||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 16:18:13 2013.