Entering Link 1 = C:\G09W\l1.exe PID= 2256. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.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: IA32W-G09RevB.01 12-Aug-2010 14-Feb-2012 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\kc2109\Computational Labs\Module 3\Diels Alder\kc_ethe ne_opt.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 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 Opt AM1 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 Variables: B1 1.50025 B2 1.11714 B3 1.11714 B4 1.11704 B5 1.11717 A1 110.71283 A2 110.72818 A3 110.73592 A4 110.70809 D1 -119.9983 D2 179.99671 D3 59.99204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,4) 1.1171 estimate D2E/DX2 ! ! R4 R(2,5) 1.117 estimate D2E/DX2 ! ! R5 R(2,6) 1.1172 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.7128 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7282 estimate D2E/DX2 ! ! A3 A(3,1,4) 108.1922 estimate D2E/DX2 ! ! A4 A(1,2,5) 110.7359 estimate D2E/DX2 ! ! A5 A(1,2,6) 110.7081 estimate D2E/DX2 ! ! A6 A(5,2,6) 108.1957 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9967 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 59.992 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 59.9984 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -60.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.500250 3 1 0 1.044931 0.000000 -0.395114 4 1 0 -0.522387 0.904863 -0.395395 5 1 0 -1.044679 0.000060 1.895750 6 1 0 0.522624 0.904921 1.895290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500250 0.000000 3 H 1.117137 2.164321 0.000000 4 H 1.117140 2.164517 1.809769 0.000000 5 H 2.164537 1.117038 3.100730 2.518095 0.000000 6 H 2.164288 1.117173 2.517466 2.517794 1.809755 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.744144 -0.094543 -0.113121 2 6 0 0.744152 0.094462 -0.113109 3 1 0 -1.267753 0.892286 -0.113219 4 1 0 -1.070595 -0.662500 0.791786 5 1 0 1.268112 -0.892068 -0.112952 6 1 0 1.070187 0.662770 0.791767 --------------------------------------------------------------------- Rotational constants (GHZ): 120.5507714 24.7551001 23.4581816 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 26.6081752439 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 12 NBsUse= 12 1.00D-04 NBFU= 12 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (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=875096. SCF Done: E(RAM1) = 0.165896100212 A.U. after 13 cycles Convg = 0.2502D-08 -V/T = 1.0242 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15357 -0.79895 -0.53337 -0.50663 -0.45954 Alpha occ. eigenvalues -- -0.31623 Alpha virt. eigenvalues -- -0.03021 0.15475 0.15940 0.16451 0.17817 Alpha virt. eigenvalues -- 0.18565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.234545 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.234540 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.921686 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.843773 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.921645 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843811 Mulliken atomic charges: 1 1 C -0.234545 2 C -0.234540 3 H 0.078314 4 H 0.156227 5 H 0.078355 6 H 0.156189 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000004 2 C 0.000004 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= 0.0001 Z= 1.7008 Tot= 1.7008 N-N= 2.660817524387D+01 E-N=-3.848749894286D+01 KE=-6.860512692804D+00 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 0.058095559 0.050729156 0.137095651 2 6 -0.058042018 0.050746434 -0.137096479 3 1 -0.010790851 -0.011527788 -0.003868199 4 1 -0.029566818 -0.039202952 -0.012769558 5 1 0.010744874 -0.011537413 0.003863178 6 1 0.029559253 -0.039207437 0.012775406 ------------------------------------------------------------------- Cartesian Forces: Max 0.137096479 RMS 0.055357112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.120457894 RMS 0.041465469 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.32351 R2 0.00000 0.31856 R3 0.00000 0.00000 0.31856 R4 0.00000 0.00000 0.00000 0.31866 R5 0.00000 0.00000 0.00000 0.00000 0.31852 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.00763 D2 0.00000 0.00000 0.00763 D3 0.00000 0.00000 0.00000 0.00763 D4 0.00000 0.00000 0.00000 0.00000 0.00763 ITU= 0 Eigenvalues --- 0.00763 0.05203 0.05204 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.31852 0.31856 0.31856 Eigenvalues --- 0.31866 0.32351 RFO step: Lambda=-1.01564435D-01 EMin= 7.62640418D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.652 Iteration 1 RMS(Cart)= 0.09411170 RMS(Int)= 0.02598426 Iteration 2 RMS(Cart)= 0.01972917 RMS(Int)= 0.00859282 Iteration 3 RMS(Cart)= 0.00062063 RMS(Int)= 0.00857197 Iteration 4 RMS(Cart)= 0.00000786 RMS(Int)= 0.00857197 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00857197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83506 -0.12046 0.00000 -0.18490 -0.18490 2.65016 R2 2.11108 -0.00873 0.00000 -0.01355 -0.01355 2.09753 R3 2.11109 -0.01341 0.00000 -0.02082 -0.02082 2.09026 R4 2.11090 -0.00868 0.00000 -0.01348 -0.01348 2.09742 R5 2.11115 -0.01341 0.00000 -0.02083 -0.02083 2.09032 A1 1.93230 0.01948 0.00000 0.07234 0.06147 1.99377 A2 1.93257 0.04332 0.00000 0.13180 0.12124 2.05381 A3 1.88831 0.00725 0.00000 0.06351 0.04837 1.93668 A4 1.93271 0.01945 0.00000 0.07225 0.06138 1.99409 A5 1.93222 0.04333 0.00000 0.13184 0.12128 2.05350 A6 1.88837 0.00725 0.00000 0.06353 0.04839 1.93676 D1 3.14154 0.03361 0.00000 0.11406 0.12367 -3.01798 D2 1.04706 -0.01663 0.00000 -0.09936 -0.09935 0.94770 D3 1.04717 -0.01662 0.00000 -0.09932 -0.09932 0.94785 D4 -1.04731 -0.06686 0.00000 -0.31273 -0.32234 -1.36965 Item Value Threshold Converged? Maximum Force 0.120458 0.000450 NO RMS Force 0.041465 0.000300 NO Maximum Displacement 0.162741 0.001800 NO RMS Displacement 0.109682 0.001200 NO Predicted change in Energy=-5.608985D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019359 0.069539 0.049196 2 6 0 -0.019338 0.069558 1.451067 3 1 0 1.041760 0.007019 -0.378370 4 1 0 -0.585793 0.828289 -0.481456 5 1 0 -1.041547 0.007059 1.878935 6 1 0 0.586049 0.828379 1.981409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402405 0.000000 3 H 1.109966 2.115817 0.000000 4 H 1.106121 2.152020 1.825935 0.000000 5 H 2.115979 1.109905 3.071741 2.540389 0.000000 6 H 2.151841 1.106148 2.539854 2.727438 1.825962 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.698086 -0.066026 -0.087041 2 6 0 0.698094 0.065959 -0.087028 3 1 0 -1.246752 0.896821 -0.149639 4 1 0 -1.151252 -0.731130 0.671761 5 1 0 1.247037 -0.896670 -0.149449 6 1 0 1.150918 0.731379 0.671741 --------------------------------------------------------------------- Rotational constants (GHZ): 130.2209939 27.1431228 24.8909607 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 26.9047143152 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 12 NBsUse= 12 1.00D-04 NBFU= 12 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) Virtual (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=875096. SCF Done: E(RAM1) = 0.108904586053 A.U. after 12 cycles Convg = 0.5039D-08 -V/T = 1.0156 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 0.046800614 0.040368672 0.074552179 2 6 -0.046763544 0.040378655 -0.074554878 3 1 -0.005290701 -0.003979303 -0.004015634 4 1 -0.024286351 -0.036389063 -0.009902758 5 1 0.005265346 -0.003985369 0.004011940 6 1 0.024274634 -0.036393592 0.009909151 ------------------------------------------------------------------- Cartesian Forces: Max 0.074554878 RMS 0.035666123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.060854701 RMS 0.026641589 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.70D-02 DEPred=-5.61D-02 R= 1.02D+00 SS= 1.41D+00 RLast= 4.65D-01 DXNew= 5.0454D-01 1.3942D+00 Trust test= 1.02D+00 RLast= 4.65D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.32295 R2 0.00388 0.31920 R3 -0.00069 0.00037 0.31841 R4 0.00388 0.00064 0.00037 0.31930 R5 -0.00071 0.00037 -0.00015 0.00037 0.31838 A1 0.00554 -0.00013 0.00070 -0.00013 0.00070 A2 0.01601 0.00022 0.00193 0.00021 0.00193 A3 -0.00034 -0.00054 0.00005 -0.00054 0.00005 A4 0.00553 -0.00013 0.00070 -0.00013 0.00070 A5 0.01605 0.00022 0.00193 0.00021 0.00193 A6 -0.00034 -0.00054 0.00005 -0.00054 0.00005 D1 -0.02032 -0.00196 -0.00217 -0.00195 -0.00217 D2 -0.00473 -0.00039 -0.00052 -0.00039 -0.00052 D3 -0.00474 -0.00039 -0.00052 -0.00039 -0.00052 D4 0.01085 0.00117 0.00114 0.00117 0.00114 A1 A2 A3 A4 A5 A1 0.15835 A2 -0.00394 0.15102 A3 -0.00066 -0.00197 0.16010 A4 -0.00164 -0.00393 -0.00066 0.15836 A5 -0.00394 -0.00899 -0.00198 -0.00393 0.15100 A6 -0.00066 -0.00197 0.00010 -0.00066 -0.00198 D1 0.00266 0.00461 0.00268 0.00266 0.00461 D2 0.00071 0.00133 0.00062 0.00071 0.00133 D3 0.00071 0.00133 0.00062 0.00071 0.00133 D4 -0.00124 -0.00194 -0.00144 -0.00124 -0.00194 A6 D1 D2 D3 D4 A6 0.16010 D1 0.00268 0.01049 D2 0.00062 0.00033 0.00763 D3 0.00062 0.00033 0.00000 0.00763 D4 -0.00145 -0.00219 -0.00033 -0.00033 0.00915 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00715 0.03316 0.04012 0.14963 0.16000 Eigenvalues --- 0.16000 0.16001 0.31609 0.31854 0.31861 Eigenvalues --- 0.31871 0.32944 RFO step: Lambda=-1.65855712D-02 EMin= 7.14646357D-03 Quartic linear search produced a step of 1.24111. Iteration 1 RMS(Cart)= 0.11189991 RMS(Int)= 0.19024060 Iteration 2 RMS(Cart)= 0.07979571 RMS(Int)= 0.09830312 Iteration 3 RMS(Cart)= 0.06065532 RMS(Int)= 0.03745837 Iteration 4 RMS(Cart)= 0.01140489 RMS(Int)= 0.03428000 Iteration 5 RMS(Cart)= 0.00054355 RMS(Int)= 0.03427569 Iteration 6 RMS(Cart)= 0.00002296 RMS(Int)= 0.03427568 Iteration 7 RMS(Cart)= 0.00000110 RMS(Int)= 0.03427568 Iteration 8 RMS(Cart)= 0.00000005 RMS(Int)= 0.03427568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65016 -0.06014 -0.22948 0.08357 -0.14591 2.50425 R2 2.09753 -0.00310 -0.01682 0.01417 -0.00265 2.09489 R3 2.09026 -0.00692 -0.02585 0.00805 -0.01780 2.07247 R4 2.09742 -0.00308 -0.01673 0.01415 -0.00258 2.09484 R5 2.09032 -0.00693 -0.02586 0.00803 -0.01783 2.07249 A1 1.99377 0.01133 0.07629 0.04035 0.06420 2.05797 A2 2.05381 0.02889 0.15048 0.06207 0.16086 2.21467 A3 1.93668 -0.00069 0.06003 0.00701 0.01128 1.94796 A4 1.99409 0.01131 0.07618 0.04032 0.06405 2.05814 A5 2.05350 0.02891 0.15052 0.06217 0.16099 2.21449 A6 1.93676 -0.00069 0.06006 0.00698 0.01127 1.94804 D1 -3.01798 0.02607 0.15349 -0.21382 -0.04360 -3.06158 D2 0.94770 -0.01740 -0.12331 -0.33872 -0.46203 0.48568 D3 0.94785 -0.01739 -0.12326 -0.33867 -0.46194 0.48592 D4 -1.36965 -0.06085 -0.40006 -0.46357 -0.88036 -2.25001 Item Value Threshold Converged? Maximum Force 0.060855 0.000450 NO RMS Force 0.026642 0.000300 NO Maximum Displacement 0.494157 0.001800 NO RMS Displacement 0.256529 0.001200 NO Predicted change in Energy=-7.582850D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046318 0.188594 0.089155 2 6 0 -0.046247 0.188662 1.411111 3 1 0 1.058988 0.149449 -0.360161 4 1 0 -0.697134 0.566793 -0.622886 5 1 0 -1.058813 0.149454 1.860591 6 1 0 0.697377 0.566893 2.122971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325193 0.000000 3 H 1.108566 2.088177 0.000000 4 H 1.096703 2.168820 1.824052 0.000000 5 H 2.088261 1.108539 3.068684 2.544139 0.000000 6 H 2.168732 1.096714 2.543809 3.079674 1.824089 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.662363 -0.017569 -0.042394 2 6 0 0.662365 0.017531 -0.042366 3 1 0 -1.207060 0.947153 -0.081565 4 1 0 -1.299531 -0.826085 0.335859 5 1 0 1.207215 -0.947074 -0.081547 6 1 0 1.299360 0.826234 0.335811 --------------------------------------------------------------------- Rotational constants (GHZ): 145.8691930 29.4745189 25.1916410 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1248427733 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 12 NBsUse= 12 1.00D-04 NBFU= 12 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) Virtual (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=875096. SCF Done: E(RAM1) = 0.460622420373E-01 A.U. after 12 cycles Convg = 0.2521D-08 -V/T = 1.0065 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 0.032564951 0.022901500 -0.003530277 2 6 -0.032543759 0.022888816 0.003527456 3 1 -0.002689914 -0.000719017 -0.002379455 4 1 -0.010824033 -0.022178935 0.001439935 5 1 0.002680260 -0.000715779 0.002376728 6 1 0.010812494 -0.022176585 -0.001434386 ------------------------------------------------------------------- Cartesian Forces: Max 0.032564951 RMS 0.015708315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030631028 RMS 0.009782457 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.28D-02 DEPred=-7.58D-02 R= 8.29D-01 SS= 1.41D+00 RLast= 1.13D+00 DXNew= 8.4853D-01 3.4021D+00 Trust test= 8.29D-01 RLast= 1.13D+00 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.32119 R2 0.00230 0.31910 R3 -0.00334 0.00013 0.31789 R4 0.00232 0.00054 0.00013 0.31920 R5 -0.00335 0.00013 -0.00066 0.00013 0.31786 A1 0.01647 0.00042 0.00209 0.00041 0.00210 A2 0.01392 0.00085 0.00285 0.00083 0.00285 A3 0.00515 -0.00035 0.00061 -0.00035 0.00061 A4 0.01643 0.00042 0.00209 0.00041 0.00209 A5 0.01397 0.00085 0.00286 0.00084 0.00286 A6 0.00515 -0.00035 0.00061 -0.00035 0.00061 D1 -0.02780 -0.00194 -0.00248 -0.00193 -0.00248 D2 0.00098 -0.00032 -0.00013 -0.00032 -0.00013 D3 0.00097 -0.00032 -0.00014 -0.00032 -0.00014 D4 0.02975 0.00130 0.00222 0.00130 0.00222 A1 A2 A3 A4 A5 A1 0.15582 A2 -0.00863 0.15332 A3 -0.00135 -0.00449 0.16005 A4 -0.00417 -0.00861 -0.00135 0.15584 A5 -0.00864 -0.00670 -0.00449 -0.00862 0.15329 A6 -0.00135 -0.00449 0.00005 -0.00135 -0.00449 D1 0.00159 0.00858 0.00172 0.00159 0.00858 D2 0.00089 -0.00153 0.00103 0.00089 -0.00153 D3 0.00089 -0.00152 0.00103 0.00089 -0.00152 D4 0.00019 -0.01163 0.00033 0.00019 -0.01162 A6 D1 D2 D3 D4 A6 0.16005 D1 0.00173 0.01326 D2 0.00103 -0.00132 0.00854 D3 0.00103 -0.00132 0.00092 0.00854 D4 0.00033 -0.00827 0.00315 0.00315 0.02219 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00957 0.01247 0.02970 0.15656 0.16000 Eigenvalues --- 0.16000 0.16824 0.31507 0.31854 0.31861 Eigenvalues --- 0.31923 0.32908 RFO step: Lambda=-1.58129427D-02 EMin= 9.56531070D-03 Quartic linear search produced a step of 0.53743. Iteration 1 RMS(Cart)= 0.06883175 RMS(Int)= 0.16550160 Iteration 2 RMS(Cart)= 0.07049415 RMS(Int)= 0.08208458 Iteration 3 RMS(Cart)= 0.05150723 RMS(Int)= 0.02825842 Iteration 4 RMS(Cart)= 0.00927582 RMS(Int)= 0.02564066 Iteration 5 RMS(Cart)= 0.00022941 RMS(Int)= 0.02563882 Iteration 6 RMS(Cart)= 0.00000642 RMS(Int)= 0.02563881 Iteration 7 RMS(Cart)= 0.00000020 RMS(Int)= 0.02563881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50425 0.00579 -0.07842 0.15755 0.07914 2.58339 R2 2.09489 -0.00147 -0.00142 -0.00095 -0.00237 2.09251 R3 2.07247 -0.00125 -0.00956 0.01017 0.00061 2.07308 R4 2.09484 -0.00146 -0.00139 -0.00097 -0.00236 2.09248 R5 2.07249 -0.00125 -0.00958 0.01018 0.00060 2.07309 A1 2.05797 0.00794 0.03450 0.07647 0.07043 2.12840 A2 2.21467 -0.00262 0.08645 -0.09039 -0.04449 2.17019 A3 1.94796 0.00121 0.00606 0.07103 0.03655 1.98450 A4 2.05814 0.00793 0.03442 0.07643 0.07032 2.12847 A5 2.21449 -0.00261 0.08652 -0.09040 -0.04440 2.17009 A6 1.94804 0.00120 0.00606 0.07097 0.03650 1.98454 D1 -3.06158 0.01099 -0.02343 0.07498 0.05107 -3.01051 D2 0.48568 -0.00982 -0.24831 -0.12188 -0.37019 0.11549 D3 0.48592 -0.00982 -0.24826 -0.12216 -0.37042 0.11549 D4 -2.25001 -0.03063 -0.47314 -0.31902 -0.79168 -3.04169 Item Value Threshold Converged? Maximum Force 0.030631 0.000450 NO RMS Force 0.009782 0.000300 NO Maximum Displacement 0.405430 0.001800 NO RMS Displacement 0.189588 0.001200 NO Predicted change in Energy=-2.414522D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086028 0.307058 0.072025 2 6 0 -0.085906 0.307092 1.428241 3 1 0 1.089838 0.245533 -0.391346 4 1 0 -0.733617 0.352248 -0.655713 5 1 0 -1.089668 0.245550 1.891672 6 1 0 0.733814 0.352362 2.155902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367071 0.000000 3 H 1.107309 2.167270 0.000000 4 H 1.097025 2.182759 1.845608 0.000000 5 H 2.167293 1.107292 3.156330 2.574360 0.000000 6 H 2.182710 1.097032 2.574226 3.171519 1.845620 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 0.683531 -0.001859 -0.002038 2 6 0 -0.683535 0.001844 -0.002038 3 1 0 1.272009 0.934112 0.059497 4 1 0 1.299952 -0.908194 -0.047267 5 1 0 -1.272063 -0.934074 0.059494 6 1 0 -1.299872 0.908245 -0.047269 --------------------------------------------------------------------- Rotational constants (GHZ): 147.2063661 28.2454439 23.7243672 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 26.9310035870 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 12 NBsUse= 12 1.00D-04 NBFU= 12 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) Virtual (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=875096. SCF Done: E(RAM1) = 0.295086229945E-01 A.U. after 12 cycles Convg = 0.6787D-08 -V/T = 1.0042 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 0.002544564 -0.001375354 0.051417636 2 6 -0.002530173 -0.001377406 -0.051422153 3 1 -0.005366107 0.003671319 0.004554097 4 1 -0.001285783 -0.002294438 0.004334276 5 1 0.005357600 0.003670787 -0.004552613 6 1 0.001279899 -0.002294909 -0.004331242 ------------------------------------------------------------------- Cartesian Forces: Max 0.051422153 RMS 0.017451461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.060343731 RMS 0.016006398 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.66D-02 DEPred=-2.41D-02 R= 6.86D-01 SS= 1.41D+00 RLast= 9.63D-01 DXNew= 1.4270D+00 2.8875D+00 Trust test= 6.86D-01 RLast= 9.63D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44568 R2 0.01276 0.31985 R3 -0.00179 0.00011 0.31775 R4 0.01278 0.00129 0.00012 0.31995 R5 -0.00181 0.00011 -0.00081 0.00011 0.31771 A1 0.03013 0.00253 0.00333 0.00252 0.00334 A2 0.01691 0.00141 0.00323 0.00139 0.00323 A3 -0.00048 -0.00036 0.00105 -0.00037 0.00105 A4 0.03008 0.00253 0.00332 0.00251 0.00333 A5 0.01697 0.00141 0.00324 0.00140 0.00324 A6 -0.00049 -0.00036 0.00105 -0.00037 0.00105 D1 -0.00098 0.00075 -0.00167 0.00076 -0.00167 D2 -0.01249 -0.00190 -0.00080 -0.00190 -0.00080 D3 -0.01252 -0.00190 -0.00080 -0.00190 -0.00080 D4 -0.02402 -0.00456 0.00007 -0.00455 0.00006 A1 A2 A3 A4 A5 A1 0.15026 A2 -0.01057 0.15267 A3 -0.00532 -0.00570 0.15872 A4 -0.00973 -0.01055 -0.00531 0.15029 A5 -0.01058 -0.00735 -0.00571 -0.01056 0.15263 A6 -0.00532 -0.00569 -0.00128 -0.00531 -0.00570 D1 0.00133 0.00820 -0.00101 0.00134 0.00819 D2 0.00272 -0.00079 0.00320 0.00272 -0.00079 D3 0.00272 -0.00079 0.00320 0.00272 -0.00078 D4 0.00411 -0.00977 0.00742 0.00410 -0.00976 A6 D1 D2 D3 D4 A6 0.15872 D1 -0.00100 0.01758 D2 0.00320 -0.00272 0.00845 D3 0.00320 -0.00272 0.00083 0.00845 D4 0.00741 -0.01541 0.00438 0.00438 0.03178 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00678 0.00763 0.03839 0.15629 0.16000 Eigenvalues --- 0.16000 0.16810 0.31683 0.31854 0.31860 Eigenvalues --- 0.31886 0.45380 RFO step: Lambda=-1.18793557D-02 EMin= 6.78341410D-03 Quartic linear search produced a step of -0.03153. Iteration 1 RMS(Cart)= 0.10529028 RMS(Int)= 0.01053394 Iteration 2 RMS(Cart)= 0.00904883 RMS(Int)= 0.00038767 Iteration 3 RMS(Cart)= 0.00006894 RMS(Int)= 0.00038005 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58339 -0.06034 -0.00250 -0.14980 -0.15230 2.43109 R2 2.09251 -0.00697 0.00007 -0.01947 -0.01939 2.07312 R3 2.07308 -0.00201 -0.00002 -0.00891 -0.00893 2.06415 R4 2.09248 -0.00697 0.00007 -0.01942 -0.01935 2.07313 R5 2.07309 -0.00201 -0.00002 -0.00893 -0.00894 2.06415 A1 2.12840 0.00032 -0.00222 0.02017 0.01855 2.14695 A2 2.17019 -0.00433 0.00140 -0.03442 -0.03241 2.13777 A3 1.98450 0.00402 -0.00115 0.01443 0.01388 1.99839 A4 2.12847 0.00031 -0.00222 0.02007 0.01845 2.14692 A5 2.17009 -0.00432 0.00140 -0.03429 -0.03229 2.13780 A6 1.98454 0.00402 -0.00115 0.01441 0.01386 1.99840 D1 -3.01051 -0.00342 -0.00161 -0.23748 -0.23910 3.03357 D2 0.11549 -0.00248 0.01167 -0.22154 -0.20987 -0.09437 D3 0.11549 -0.00248 0.01168 -0.22167 -0.20999 -0.09450 D4 -3.04169 -0.00155 0.02496 -0.20573 -0.18076 3.06074 Item Value Threshold Converged? Maximum Force 0.060344 0.000450 NO RMS Force 0.016006 0.000300 NO Maximum Displacement 0.192037 0.001800 NO RMS Displacement 0.111010 0.001200 NO Predicted change in Energy=-7.293984D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091010 0.297497 0.113351 2 6 0 -0.090836 0.297502 1.386912 3 1 0 1.084871 0.347152 -0.348477 4 1 0 -0.737451 0.260202 -0.597550 5 1 0 -1.084719 0.347172 1.848711 6 1 0 0.737613 0.260319 2.097833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.286478 0.000000 3 H 1.097046 2.096742 0.000000 4 H 1.092301 2.087485 1.841320 0.000000 5 H 2.096731 1.097054 3.087840 2.472317 0.000000 6 H 2.087497 1.092299 2.472359 3.072605 1.841330 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 0.643237 0.001274 -0.001545 2 6 0 -0.643238 -0.001278 -0.001561 3 1 0 1.242733 -0.916142 0.048096 4 1 0 1.228070 0.923068 -0.038805 5 1 0 -1.242709 0.916161 0.048123 6 1 0 -1.228090 -0.923060 -0.038778 --------------------------------------------------------------------- Rotational constants (GHZ): 147.9011568 31.4081254 25.9272085 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.3233025304 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 12 NBsUse= 12 1.00D-04 NBFU= 12 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) Virtual (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=875096. SCF Done: E(RAM1) = 0.291285128384E-01 A.U. after 14 cycles Convg = 0.8136D-08 -V/T = 1.0041 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 0.009584438 0.000952388 -0.058591096 2 6 -0.009589310 0.000964504 0.058591746 3 1 0.002215937 -0.002824401 -0.002434069 4 1 -0.003609867 0.001868765 -0.005825541 5 1 -0.002210990 -0.002827580 0.002434070 6 1 0.003609793 0.001866324 0.005824891 ------------------------------------------------------------------- Cartesian Forces: Max 0.058591746 RMS 0.019986227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.067337230 RMS 0.017652647 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.80D-04 DEPred=-7.29D-03 R= 5.21D-02 Trust test= 5.21D-02 RLast= 4.53D-01 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.74883 R2 0.02258 0.31903 R3 0.03059 0.00218 0.32030 R4 0.02258 0.00048 0.00218 0.31914 R5 0.03057 0.00217 0.00174 0.00217 0.32026 A1 0.00723 -0.00013 0.00261 -0.00014 0.00261 A2 0.00156 -0.00160 0.00385 -0.00161 0.00385 A3 -0.03395 -0.00296 -0.00117 -0.00296 -0.00117 A4 0.00721 -0.00013 0.00260 -0.00014 0.00261 A5 0.00161 -0.00159 0.00385 -0.00161 0.00386 A6 -0.03396 -0.00296 -0.00117 -0.00296 -0.00117 D1 0.02819 0.00286 0.00040 0.00286 0.00040 D2 0.01252 0.00007 0.00083 0.00007 0.00083 D3 0.01254 0.00007 0.00083 0.00007 0.00083 D4 -0.00313 -0.00273 0.00126 -0.00272 0.00126 A1 A2 A3 A4 A5 A1 0.14873 A2 -0.01367 0.14786 A3 -0.00536 -0.00736 0.16039 A4 -0.01125 -0.01365 -0.00535 0.14876 A5 -0.01368 -0.01216 -0.00737 -0.01366 0.14783 A6 -0.00535 -0.00736 0.00039 -0.00535 -0.00736 D1 0.00111 0.00931 -0.00267 0.00111 0.00930 D2 0.00280 0.00052 0.00199 0.00280 0.00052 D3 0.00280 0.00053 0.00199 0.00280 0.00053 D4 0.00449 -0.00826 0.00665 0.00448 -0.00825 A6 D1 D2 D3 D4 A6 0.16039 D1 -0.00267 0.01919 D2 0.00199 -0.00151 0.00933 D3 0.00199 -0.00151 0.00170 0.00933 D4 0.00665 -0.01459 0.00491 0.00491 0.03204 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.01029 0.03961 0.15680 0.16000 Eigenvalues --- 0.16000 0.16729 0.31642 0.31854 0.31859 Eigenvalues --- 0.31866 0.76053 RFO step: Lambda=-5.82555599D-04 EMin= 7.63206682D-03 Quartic linear search produced a step of -0.47196. Iteration 1 RMS(Cart)= 0.03114912 RMS(Int)= 0.00009571 Iteration 2 RMS(Cart)= 0.00008864 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43109 0.06734 0.07188 0.01669 0.08857 2.51966 R2 2.07312 0.00290 0.00915 -0.00633 0.00282 2.07594 R3 2.06415 0.00647 0.00421 0.00711 0.01132 2.07547 R4 2.07313 0.00290 0.00913 -0.00632 0.00281 2.07594 R5 2.06415 0.00647 0.00422 0.00711 0.01133 2.07547 A1 2.14695 0.00043 -0.00875 0.00239 -0.00637 2.14058 A2 2.13777 0.00197 0.01530 -0.00786 0.00743 2.14520 A3 1.99839 -0.00239 -0.00655 0.00511 -0.00145 1.99694 A4 2.14692 0.00043 -0.00871 0.00238 -0.00633 2.14059 A5 2.13780 0.00197 0.01524 -0.00785 0.00739 2.14519 A6 1.99840 -0.00239 -0.00654 0.00510 -0.00145 1.99695 D1 3.03357 0.00294 0.11285 -0.13144 -0.01859 3.01498 D2 -0.09437 0.00216 0.09905 -0.09683 0.00221 -0.09216 D3 -0.09450 0.00216 0.09911 -0.09647 0.00264 -0.09186 D4 3.06074 0.00137 0.08531 -0.06186 0.02345 3.08419 Item Value Threshold Converged? Maximum Force 0.067337 0.000450 NO RMS Force 0.017653 0.000300 NO Maximum Displacement 0.058118 0.001800 NO RMS Displacement 0.031114 0.001200 NO Predicted change in Energy=-3.108004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092013 0.290905 0.089826 2 6 0 -0.091850 0.291004 1.410437 3 1 0 1.088044 0.349474 -0.369826 4 1 0 -0.738548 0.264446 -0.628305 5 1 0 -1.087889 0.349472 1.870087 6 1 0 0.738719 0.264542 2.128561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333348 0.000000 3 H 1.098539 2.136564 0.000000 4 H 1.098292 2.139016 1.846749 0.000000 5 H 2.136569 1.098540 3.122802 2.524130 0.000000 6 H 2.139010 1.098293 2.524120 3.127720 1.846758 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.666674 0.000312 -0.004027 2 6 0 0.666674 -0.000312 -0.003987 3 1 0 -1.258848 0.923723 0.054543 4 1 0 -1.263846 -0.921063 -0.030436 5 1 0 1.258854 -0.923727 0.054479 6 1 0 1.263837 0.921068 -0.030500 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9955163 29.5735838 24.6399013 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.0975096867 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 12 NBsUse= 12 1.00D-04 NBFU= 12 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) Virtual (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=875096. SCF Done: E(RAM1) = 0.267179330470E-01 A.U. after 14 cycles Convg = 0.2109D-08 -V/T = 1.0038 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 -0.000990026 0.002268829 0.010068195 2 6 0.000989759 0.002240973 -0.010068427 3 1 -0.000018137 -0.003460365 0.000505575 4 1 -0.000159629 0.001198534 0.000787602 5 1 0.000019733 -0.003453473 -0.000505550 6 1 0.000158301 0.001205502 -0.000787394 ------------------------------------------------------------------- Cartesian Forces: Max 0.010068427 RMS 0.003677742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011413868 RMS 0.003236468 Search for a local minimum. Step number 6 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -2.41D-03 DEPred=-3.11D-03 R= 7.76D-01 SS= 1.41D+00 RLast= 9.60D-02 DXNew= 1.2000D+00 2.8805D-01 Trust test= 7.76D-01 RLast= 9.60D-02 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.87409 R2 0.02819 0.31906 R3 0.03467 0.00307 0.31901 R4 0.02820 0.00050 0.00307 0.31916 R5 0.03466 0.00306 0.00045 0.00307 0.31897 A1 0.01454 -0.00035 0.00377 -0.00036 0.00377 A2 0.01941 -0.00206 0.00676 -0.00207 0.00676 A3 -0.03376 -0.00333 -0.00059 -0.00333 -0.00059 A4 0.01452 -0.00035 0.00376 -0.00036 0.00377 A5 0.01942 -0.00205 0.00675 -0.00206 0.00676 A6 -0.03376 -0.00333 -0.00059 -0.00333 -0.00059 D1 -0.00405 0.00369 -0.00405 0.00369 -0.00405 D2 0.00024 0.00039 -0.00079 0.00039 -0.00079 D3 0.00039 0.00039 -0.00077 0.00039 -0.00077 D4 0.00468 -0.00291 0.00250 -0.00290 0.00249 A1 A2 A3 A4 A5 A1 0.14863 A2 -0.01406 0.14667 A3 -0.00564 -0.00819 0.16024 A4 -0.01136 -0.01404 -0.00564 0.14866 A5 -0.01407 -0.01334 -0.00819 -0.01405 0.14665 A6 -0.00564 -0.00819 0.00024 -0.00563 -0.00819 D1 0.00101 0.00984 -0.00181 0.00101 0.00983 D2 0.00268 0.00055 0.00225 0.00267 0.00055 D3 0.00268 0.00056 0.00225 0.00267 0.00056 D4 0.00434 -0.00873 0.00630 0.00433 -0.00871 A6 D1 D2 D3 D4 A6 0.16024 D1 -0.00180 0.02199 D2 0.00225 -0.00003 0.01007 D3 0.00225 -0.00004 0.00243 0.01006 D4 0.00630 -0.01443 0.00490 0.00490 0.03186 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.01546 0.03951 0.15661 0.16000 Eigenvalues --- 0.16000 0.16639 0.31370 0.31854 0.31860 Eigenvalues --- 0.31873 0.88619 RFO step: Lambda=-1.36902309D-03 EMin= 7.66306838D-03 Quartic linear search produced a step of -0.16432. Iteration 1 RMS(Cart)= 0.06035002 RMS(Int)= 0.00384986 Iteration 2 RMS(Cart)= 0.00320983 RMS(Int)= 0.00056280 Iteration 3 RMS(Cart)= 0.00001155 RMS(Int)= 0.00056264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51966 -0.01141 -0.01455 0.00177 -0.01278 2.50688 R2 2.07594 -0.00041 -0.00046 -0.00213 -0.00259 2.07335 R3 2.07547 -0.00042 -0.00186 0.00480 0.00294 2.07841 R4 2.07594 -0.00041 -0.00046 -0.00213 -0.00259 2.07334 R5 2.07547 -0.00042 -0.00186 0.00480 0.00294 2.07841 A1 2.14058 0.00003 0.00105 0.00152 0.00167 2.14225 A2 2.14520 -0.00070 -0.00122 -0.00557 -0.00770 2.13751 A3 1.99694 0.00072 0.00024 0.00622 0.00555 2.00249 A4 2.14059 0.00003 0.00104 0.00150 0.00167 2.14226 A5 2.14519 -0.00069 -0.00121 -0.00557 -0.00767 2.13752 A6 1.99695 0.00072 0.00024 0.00619 0.00555 2.00250 D1 3.01498 0.00398 0.00306 0.20810 0.21112 -3.05708 D2 -0.09216 0.00204 -0.00036 0.12880 0.12843 0.03627 D3 -0.09186 0.00203 -0.00043 0.12770 0.12726 0.03541 D4 3.08419 0.00008 -0.00385 0.04839 0.04457 3.12876 Item Value Threshold Converged? Maximum Force 0.011414 0.000450 NO RMS Force 0.003236 0.000300 NO Maximum Displacement 0.135814 0.001800 NO RMS Displacement 0.061932 0.001200 NO Predicted change in Energy=-8.079531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093499 0.316695 0.093448 2 6 0 -0.093330 0.316543 1.406810 3 1 0 1.089897 0.277605 -0.364198 4 1 0 -0.741986 0.310585 -0.621811 5 1 0 -1.089737 0.277668 1.864451 6 1 0 0.742146 0.310748 2.122081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326584 0.000000 3 H 1.097167 2.130260 0.000000 4 H 1.099849 2.129811 1.850202 0.000000 5 H 2.130264 1.097167 3.117319 2.510680 0.000000 6 H 2.129820 1.099848 2.510700 3.119550 1.850206 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.663293 -0.000757 -0.005674 2 6 0 0.663291 0.000754 -0.005559 3 1 0 -1.255652 -0.923446 0.033457 4 1 0 -1.254814 0.926461 0.000426 5 1 0 1.255650 0.923455 0.033274 6 1 0 1.254826 -0.926455 0.000245 --------------------------------------------------------------------- Rotational constants (GHZ): 146.4101514 29.8800947 24.8225333 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1283633693 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 12 NBsUse= 12 1.00D-04 NBFU= 12 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) Virtual (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=875096. SCF Done: E(RAM1) = 0.263887548182E-01 A.U. after 16 cycles Convg = 0.5410D-08 -V/T = 1.0037 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 -0.001963233 -0.003179792 0.000581152 2 6 0.001962196 -0.003103483 -0.000580031 3 1 0.000555281 0.002479249 -0.000386826 4 1 0.000959523 0.000682497 0.000374811 5 1 -0.000554423 0.002459337 0.000386623 6 1 -0.000959344 0.000662193 -0.000375730 ------------------------------------------------------------------- Cartesian Forces: Max 0.003179792 RMS 0.001568052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003558358 RMS 0.001191330 Search for a local minimum. Step number 7 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 DE= -3.29D-04 DEPred=-8.08D-04 R= 4.07D-01 Trust test= 4.07D-01 RLast= 2.82D-01 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.84156 R2 0.02184 0.31900 R3 0.03696 0.00233 0.32019 R4 0.02185 0.00044 0.00233 0.31910 R5 0.03696 0.00233 0.00163 0.00233 0.32016 A1 0.00379 -0.00069 0.00193 -0.00070 0.00193 A2 0.00554 -0.00313 0.00539 -0.00314 0.00539 A3 -0.04038 -0.00369 -0.00175 -0.00369 -0.00174 A4 0.00378 -0.00070 0.00193 -0.00071 0.00193 A5 0.00555 -0.00312 0.00538 -0.00313 0.00539 A6 -0.04039 -0.00369 -0.00175 -0.00369 -0.00175 D1 0.00346 0.00137 0.00062 0.00137 0.00062 D2 -0.00057 -0.00039 0.00026 -0.00039 0.00026 D3 -0.00053 -0.00036 0.00022 -0.00036 0.00022 D4 -0.00456 -0.00211 -0.00013 -0.00211 -0.00014 A1 A2 A3 A4 A5 A1 0.14702 A2 -0.01499 0.14489 A3 -0.00686 -0.00869 0.15937 A4 -0.01296 -0.01498 -0.00686 0.14706 A5 -0.01501 -0.01512 -0.00870 -0.01499 0.14487 A6 -0.00686 -0.00869 -0.00063 -0.00686 -0.00869 D1 -0.00318 0.00444 -0.00435 -0.00317 0.00444 D2 0.00048 -0.00191 0.00073 0.00048 -0.00191 D3 0.00049 -0.00188 0.00072 0.00049 -0.00188 D4 0.00415 -0.00824 0.00580 0.00414 -0.00822 A6 D1 D2 D3 D4 A6 0.15937 D1 -0.00435 0.03613 D2 0.00073 0.00401 0.01099 D3 0.00072 0.00388 0.00332 0.01090 D4 0.00580 -0.02062 0.00268 0.00272 0.03364 ITU= 0 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00770 0.02047 0.05289 0.15688 0.16000 Eigenvalues --- 0.16000 0.16430 0.31576 0.31854 0.31860 Eigenvalues --- 0.31884 0.85269 RFO step: Lambda=-8.25537990D-05 EMin= 7.69988185D-03 Quartic linear search produced a step of -0.36267. Iteration 1 RMS(Cart)= 0.02001095 RMS(Int)= 0.00049690 Iteration 2 RMS(Cart)= 0.00044663 RMS(Int)= 0.00000830 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50688 -0.00063 0.00464 -0.00530 -0.00067 2.50621 R2 2.07335 0.00058 0.00094 0.00137 0.00231 2.07565 R3 2.07841 -0.00098 -0.00107 -0.00193 -0.00300 2.07541 R4 2.07334 0.00058 0.00094 0.00137 0.00231 2.07565 R5 2.07841 -0.00098 -0.00107 -0.00193 -0.00300 2.07541 A1 2.14225 0.00004 -0.00061 -0.00015 -0.00078 2.14147 A2 2.13751 0.00039 0.00279 0.00302 0.00580 2.14330 A3 2.00249 -0.00032 -0.00201 -0.00205 -0.00408 1.99841 A4 2.14226 0.00004 -0.00060 -0.00019 -0.00079 2.14147 A5 2.13752 0.00038 0.00278 0.00299 0.00578 2.14330 A6 2.00250 -0.00032 -0.00201 -0.00207 -0.00408 1.99842 D1 -3.05708 -0.00356 -0.07657 -0.00704 -0.08361 -3.14069 D2 0.03627 -0.00081 -0.04658 0.01215 -0.03442 0.00185 D3 0.03541 -0.00078 -0.04616 0.01426 -0.03190 0.00351 D4 3.12876 0.00197 -0.01617 0.03345 0.01728 -3.13714 Item Value Threshold Converged? Maximum Force 0.003558 0.000450 NO RMS Force 0.001191 0.000300 NO Maximum Displacement 0.043675 0.001800 NO RMS Displacement 0.020033 0.001200 NO Predicted change in Energy=-2.007674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091850 0.300900 0.093397 2 6 0 -0.091688 0.301289 1.406866 3 1 0 1.089403 0.300717 -0.366325 4 1 0 -0.740065 0.303140 -0.623604 5 1 0 -1.089242 0.300637 1.866583 6 1 0 0.740230 0.303161 2.123864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326231 0.000000 3 H 1.098388 2.130536 0.000000 4 H 1.098261 2.131480 1.847471 0.000000 5 H 2.130533 1.098387 3.119675 2.514551 0.000000 6 H 2.131478 1.098260 2.514551 3.120874 1.847476 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.663115 -0.000001 -0.000315 2 6 0 0.663116 0.000001 -0.000094 3 1 0 -1.256466 0.924331 -0.000448 4 1 0 -1.258086 -0.923137 0.002026 5 1 0 1.256463 -0.924333 -0.000797 6 1 0 1.258084 0.923140 0.001677 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9181817 29.8585349 24.8152899 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1286984530 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 12 NBsUse= 12 1.00D-04 NBFU= 12 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) Virtual (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=875096. SCF Done: E(RAM1) = 0.261913862981E-01 A.U. after 16 cycles Convg = 0.6575D-08 -V/T = 1.0037 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 0.000197200 0.000188288 0.000411429 2 6 -0.000196876 0.000042254 -0.000412701 3 1 -0.000012169 -0.000008784 0.000057077 4 1 -0.000083338 -0.000144939 0.000136934 5 1 0.000012082 0.000029696 -0.000056362 6 1 0.000083100 -0.000106514 -0.000136377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412701 RMS 0.000174120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000585551 RMS 0.000181914 Search for a local minimum. Step number 8 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.97D-04 DEPred=-2.01D-04 R= 9.83D-01 SS= 1.41D+00 RLast= 9.81D-02 DXNew= 1.2000D+00 2.9427D-01 Trust test= 9.83D-01 RLast= 9.81D-02 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.86625 R2 0.02780 0.31996 R3 0.03446 0.00242 0.31956 R4 0.02780 0.00140 0.00242 0.32006 R5 0.03445 0.00242 0.00101 0.00242 0.31953 A1 0.01409 0.00072 0.00189 0.00071 0.00189 A2 0.01827 -0.00149 0.00557 -0.00150 0.00557 A3 -0.03370 -0.00308 -0.00149 -0.00308 -0.00148 A4 0.01408 0.00071 0.00189 0.00070 0.00190 A5 0.01828 -0.00148 0.00556 -0.00149 0.00557 A6 -0.03371 -0.00308 -0.00149 -0.00308 -0.00149 D1 -0.00207 0.00095 0.00050 0.00095 0.00051 D2 0.00174 0.00014 0.00007 0.00014 0.00007 D3 0.00189 0.00030 -0.00013 0.00030 -0.00013 D4 0.00570 -0.00051 -0.00056 -0.00051 -0.00056 A1 A2 A3 A4 A5 A1 0.14625 A2 -0.01414 0.14650 A3 -0.00822 -0.00901 0.15799 A4 -0.01373 -0.01412 -0.00821 0.14629 A5 -0.01416 -0.01351 -0.00903 -0.01414 0.14647 A6 -0.00822 -0.00901 -0.00202 -0.00821 -0.00902 D1 -0.00235 0.00284 -0.00264 -0.00235 0.00283 D2 0.00066 -0.00150 0.00071 0.00066 -0.00150 D3 0.00067 -0.00134 0.00060 0.00067 -0.00134 D4 0.00369 -0.00568 0.00396 0.00368 -0.00567 A6 D1 D2 D3 D4 A6 0.15798 D1 -0.00265 0.03648 D2 0.00071 0.00385 0.01107 D3 0.00060 0.00310 0.00336 0.01093 D4 0.00396 -0.02191 0.00295 0.00356 0.03604 ITU= 1 0 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.02088 0.05668 0.15709 0.16000 Eigenvalues --- 0.16000 0.16229 0.31591 0.31854 0.31861 Eigenvalues --- 0.31924 0.87821 RFO step: Lambda=-2.42653916D-06 EMin= 7.63091706D-03 Quartic linear search produced a step of -0.01313. Iteration 1 RMS(Cart)= 0.00177079 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50621 -0.00059 0.00001 -0.00053 -0.00052 2.50569 R2 2.07565 -0.00003 -0.00003 -0.00003 -0.00006 2.07559 R3 2.07541 -0.00003 0.00004 -0.00003 0.00001 2.07542 R4 2.07565 -0.00003 -0.00003 -0.00003 -0.00006 2.07559 R5 2.07541 -0.00003 0.00004 -0.00003 0.00001 2.07542 A1 2.14147 0.00004 0.00001 0.00043 0.00044 2.14191 A2 2.14330 -0.00019 -0.00008 -0.00124 -0.00131 2.14199 A3 1.99841 0.00014 0.00005 0.00082 0.00087 1.99928 A4 2.14147 0.00005 0.00001 0.00042 0.00044 2.14191 A5 2.14330 -0.00019 -0.00008 -0.00124 -0.00131 2.14199 A6 1.99842 0.00014 0.00005 0.00081 0.00087 1.99929 D1 -3.14069 0.00004 0.00110 -0.00216 -0.00106 3.14143 D2 0.00185 -0.00003 0.00045 0.00070 0.00115 0.00300 D3 0.00351 -0.00009 0.00042 -0.00770 -0.00729 -0.00378 D4 -3.13714 -0.00016 -0.00023 -0.00484 -0.00507 3.14098 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.003708 0.001800 NO RMS Displacement 0.001772 0.001200 NO Predicted change in Energy=-1.248267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092180 0.302419 0.093581 2 6 0 -0.092018 0.301003 1.406680 3 1 0 1.089747 0.301586 -0.366033 4 1 0 -0.740300 0.301178 -0.622775 5 1 0 -1.089585 0.301982 1.866293 6 1 0 0.740464 0.301675 2.123035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325956 0.000000 3 H 1.098356 2.130512 0.000000 4 H 1.098267 2.130483 1.847969 0.000000 5 H 2.130510 1.098356 3.119738 2.513456 0.000000 6 H 2.130482 1.098267 2.513455 3.119638 1.847971 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 0.662978 -0.000021 -0.000476 2 6 0 -0.662978 0.000021 0.000424 3 1 0 1.256743 0.924007 0.000612 4 1 0 1.256713 -0.923962 0.000970 5 1 0 -1.256742 -0.924008 -0.000812 6 1 0 -1.256712 0.923964 -0.000455 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8389659 29.8760658 24.8251283 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1303066059 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 12 NBsUse= 12 1.00D-04 NBFU= 12 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) Virtual (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=875096. SCF Done: E(RAM1) = 0.261907296504E-01 A.U. after 12 cycles Convg = 0.3424D-08 -V/T = 1.0037 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 0.000048088 -0.000312347 0.000019425 2 6 -0.000047993 0.000282710 -0.000019902 3 1 -0.000030072 0.000076065 0.000037627 4 1 -0.000024206 0.000095713 0.000010248 5 1 0.000030177 -0.000080934 -0.000037383 6 1 0.000024006 -0.000061207 -0.000010015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312347 RMS 0.000109065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000145596 RMS 0.000057505 Search for a local minimum. Step number 9 out of a maximum of 25 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 7 8 9 DE= -6.57D-07 DEPred=-1.25D-06 R= 5.26D-01 SS= 1.41D+00 RLast= 9.32D-03 DXNew= 1.2000D+00 2.7959D-02 Trust test= 5.26D-01 RLast= 9.32D-03 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.80593 R2 0.01910 0.31948 R3 0.03290 0.00219 0.31915 R4 0.01914 0.00093 0.00219 0.31959 R5 0.03294 0.00219 0.00060 0.00219 0.31913 A1 0.01784 0.00197 0.00139 0.00196 0.00140 A2 -0.00019 -0.00427 0.00538 -0.00427 0.00539 A3 -0.01430 -0.00066 -0.00116 -0.00067 -0.00116 A4 0.01791 0.00197 0.00140 0.00196 0.00141 A5 -0.00017 -0.00425 0.00536 -0.00425 0.00538 A6 -0.01444 -0.00067 -0.00117 -0.00068 -0.00118 D1 -0.00191 0.00102 0.00058 0.00103 0.00058 D2 -0.02097 0.00008 -0.00172 0.00010 -0.00171 D3 0.01320 -0.00176 0.00152 -0.00177 0.00152 D4 -0.00586 -0.00270 -0.00077 -0.00270 -0.00077 A1 A2 A3 A4 A5 A1 0.14580 A2 -0.01263 0.14089 A3 -0.00999 -0.00289 0.15192 A4 -0.01419 -0.01259 -0.01000 0.14583 A5 -0.01265 -0.01912 -0.00290 -0.01261 0.14088 A6 -0.00998 -0.00292 -0.00804 -0.00999 -0.00294 D1 -0.00219 0.00268 -0.00259 -0.00218 0.00267 D2 0.00298 -0.00817 0.00557 0.00300 -0.00817 D3 -0.00121 0.00293 -0.00085 -0.00121 0.00294 D4 0.00397 -0.00791 0.00731 0.00397 -0.00789 A6 D1 D2 D3 D4 A6 0.15199 D1 -0.00260 0.03643 D2 0.00555 0.00427 0.01336 D3 -0.00086 0.00265 -0.00441 0.02333 D4 0.00729 -0.02189 -0.00295 0.00865 0.03522 ITU= 1 1 0 1 -1 1 1 1 0 Eigenvalues --- 0.01047 0.02761 0.05698 0.14176 0.15940 Eigenvalues --- 0.16000 0.16000 0.31531 0.31854 0.31861 Eigenvalues --- 0.31991 0.81433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-3.08762379D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67811 0.32189 Iteration 1 RMS(Cart)= 0.00184398 RMS(Int)= 0.00000823 Iteration 2 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000594 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.50569 -0.00007 0.00017 -0.00065 -0.00048 2.50521 R2 2.07559 -0.00004 0.00002 -0.00014 -0.00013 2.07547 R3 2.07542 0.00001 0.00000 0.00004 0.00003 2.07546 R4 2.07559 -0.00004 0.00002 -0.00014 -0.00012 2.07547 R5 2.07542 0.00001 0.00000 0.00004 0.00003 2.07546 A1 2.14191 -0.00001 -0.00014 0.00044 0.00030 2.14221 A2 2.14199 -0.00002 0.00042 -0.00152 -0.00111 2.14088 A3 1.99928 0.00003 -0.00028 0.00109 0.00081 2.00009 A4 2.14191 -0.00001 -0.00014 0.00045 0.00030 2.14220 A5 2.14199 -0.00002 0.00042 -0.00152 -0.00111 2.14088 A6 1.99929 0.00003 -0.00028 0.00109 0.00080 2.00008 D1 3.14143 0.00000 0.00034 -0.00146 -0.00112 3.14032 D2 0.00300 -0.00013 -0.00037 -0.01050 -0.01087 -0.00787 D3 -0.00378 0.00015 0.00235 0.00389 0.00623 0.00246 D4 3.14098 0.00002 0.00163 -0.00515 -0.00352 3.13746 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.004157 0.001800 NO RMS Displacement 0.001845 0.001200 NO Predicted change in Energy=-1.178256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092448 0.300960 0.093747 2 6 0 -0.092281 0.303203 1.406514 3 1 0 1.090014 0.302955 -0.365709 4 1 0 -0.740529 0.300405 -0.622059 5 1 0 -1.089851 0.302385 1.865965 6 1 0 0.740689 0.299936 2.122322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325703 0.000000 3 H 1.098290 2.130398 0.000000 4 H 1.098285 2.129634 1.848407 0.000000 5 H 2.130397 1.098290 3.119644 2.512428 0.000000 6 H 2.129632 1.098285 2.512435 3.118594 1.848405 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.662851 0.000024 0.000521 2 6 0 0.662851 -0.000026 -0.000851 3 1 0 -1.256863 -0.923764 -0.001840 4 1 0 -1.255568 0.924641 0.000660 5 1 0 1.256860 0.923767 0.000332 6 1 0 1.255568 -0.924635 0.002830 --------------------------------------------------------------------- Rotational constants (GHZ): 146.7693964 29.8923524 24.8344199 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1318661974 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 12 NBsUse= 12 1.00D-04 NBFU= 12 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) Virtual (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=875096. SCF Done: E(RAM1) = 0.261920154951E-01 A.U. after 13 cycles Convg = 0.6141D-08 -V/T = 1.0037 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 -0.000090593 0.000360085 -0.000336014 2 6 0.000089654 -0.000545843 0.000335755 3 1 -0.000022857 -0.000141989 0.000000878 4 1 0.000033320 -0.000004409 -0.000093955 5 1 0.000023148 0.000097222 -0.000000804 6 1 -0.000032673 0.000234934 0.000094139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545843 RMS 0.000207531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000413376 RMS 0.000149426 Search for a local minimum. Step number 10 out of a maximum of 25 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 7 8 9 10 DE= 1.29D-06 DEPred=-1.18D-06 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.32D-02 DXMaxT set to 3.57D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.69225 R2 -0.00121 0.31808 R3 0.03460 0.00157 0.31924 R4 -0.00114 -0.00047 0.00157 0.31820 R5 0.03462 0.00157 0.00069 0.00157 0.31922 A1 0.01726 0.00336 0.00048 0.00335 0.00048 A2 -0.00701 -0.00786 0.00657 -0.00786 0.00659 A3 -0.00689 0.00179 -0.00167 0.00177 -0.00168 A4 0.01715 0.00334 0.00048 0.00333 0.00049 A5 -0.00700 -0.00786 0.00657 -0.00786 0.00658 A6 -0.00721 0.00177 -0.00170 0.00175 -0.00171 D1 -0.00611 0.00041 0.00055 0.00042 0.00055 D2 0.00675 -0.00040 0.00025 -0.00039 0.00025 D3 -0.02013 -0.00429 0.00051 -0.00429 0.00051 D4 -0.00726 -0.00510 0.00021 -0.00509 0.00021 A1 A2 A3 A4 A5 A1 0.14605 A2 -0.01317 0.14116 A3 -0.01009 -0.00153 0.14972 A4 -0.01393 -0.01317 -0.01008 0.14609 A5 -0.01320 -0.01883 -0.00155 -0.01320 0.14118 A6 -0.01007 -0.00162 -0.01020 -0.01005 -0.00164 D1 -0.00185 0.00143 -0.00134 -0.00184 0.00141 D2 0.00018 -0.00040 0.00122 0.00016 -0.00036 D3 0.00068 -0.00339 0.00353 0.00069 -0.00341 D4 0.00271 -0.00522 0.00609 0.00269 -0.00519 A6 D1 D2 D3 D4 A6 0.14989 D1 -0.00136 0.03627 D2 0.00117 0.00333 0.02782 D3 0.00352 0.00292 -0.01173 0.02488 D4 0.00605 -0.02239 0.00514 0.00260 0.03776 ITU= -1 1 1 0 1 -1 1 1 1 0 Eigenvalues --- 0.01999 0.03765 0.05790 0.13453 0.15968 Eigenvalues --- 0.16000 0.16000 0.31400 0.31854 0.31861 Eigenvalues --- 0.32029 0.70076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.15604626D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.28742 0.49205 0.22053 Iteration 1 RMS(Cart)= 0.00157239 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.50521 0.00041 0.00046 -0.00005 0.00040 2.50562 R2 2.07547 -0.00002 0.00010 -0.00011 0.00000 2.07546 R3 2.07546 0.00004 -0.00003 0.00004 0.00002 2.07548 R4 2.07547 -0.00002 0.00010 -0.00011 -0.00001 2.07546 R5 2.07546 0.00004 -0.00003 0.00004 0.00002 2.07548 A1 2.14221 -0.00005 -0.00031 -0.00006 -0.00037 2.14184 A2 2.14088 0.00012 0.00108 -0.00011 0.00097 2.14185 A3 2.00009 -0.00007 -0.00077 0.00017 -0.00060 1.99949 A4 2.14220 -0.00005 -0.00031 -0.00006 -0.00037 2.14184 A5 2.14088 0.00012 0.00108 -0.00011 0.00097 2.14186 A6 2.00008 -0.00007 -0.00076 0.00017 -0.00059 1.99949 D1 3.14032 -0.00002 0.00103 0.00021 0.00124 3.14156 D2 -0.00787 0.00027 0.00749 0.00031 0.00780 -0.00006 D3 0.00246 -0.00015 -0.00284 0.00026 -0.00257 -0.00011 D4 3.13746 0.00014 0.00362 0.00037 0.00399 3.14145 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.003240 0.001800 NO RMS Displacement 0.001572 0.001200 NO Predicted change in Energy=-1.795338D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092197 0.301645 0.093603 2 6 0 -0.092034 0.301668 1.406657 3 1 0 1.089749 0.301665 -0.365881 4 1 0 -0.740381 0.301534 -0.622682 5 1 0 -1.089586 0.301682 1.866141 6 1 0 0.740544 0.301651 2.122942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098287 2.130376 0.000000 4 H 1.098294 2.130392 1.848059 0.000000 5 H 2.130376 1.098287 3.119522 2.513201 0.000000 6 H 2.130392 1.098294 2.513203 3.119550 1.848059 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.662958 -0.000002 -0.000009 2 6 0 0.662958 0.000002 -0.000002 3 1 0 -1.256588 -0.924036 -0.000018 4 1 0 -1.256614 0.924023 0.000063 5 1 0 1.256587 0.924036 -0.000028 6 1 0 1.256614 -0.924023 0.000053 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8251676 29.8794682 24.8270676 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1306846215 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 12 NBsUse= 12 1.00D-04 NBFU= 12 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) Virtual (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=875096. SCF Done: E(RAM1) = 0.261902367444E-01 A.U. after 8 cycles Convg = 0.9529D-08 -V/T = 1.0037 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 0.000002709 -0.000005491 -0.000028689 2 6 -0.000002746 -0.000001078 0.000028624 3 1 0.000003604 0.000000002 0.000003061 4 1 -0.000001251 0.000004448 0.000006392 5 1 -0.000003542 -0.000001169 -0.000002992 6 1 0.000001226 0.000003288 -0.000006395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028689 RMS 0.000010136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019754 RMS 0.000006334 Search for a local minimum. Step number 11 out of a maximum of 25 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 7 8 9 10 11 DE= -1.78D-06 DEPred=-1.80D-06 R= 9.91D-01 SS= 1.41D+00 RLast= 9.38D-03 DXNew= 6.0000D-01 2.8145D-02 Trust test= 9.91D-01 RLast= 9.38D-03 DXMaxT set to 3.57D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.83615 R2 0.02457 0.32218 R3 0.03244 0.00122 0.31904 R4 0.02459 0.00362 0.00122 0.32228 R5 0.03245 0.00122 0.00049 0.00122 0.31903 A1 0.01449 0.00334 -0.00005 0.00333 -0.00004 A2 0.01195 -0.00609 0.00701 -0.00608 0.00703 A3 -0.02682 0.00057 -0.00207 0.00056 -0.00208 A4 0.01451 0.00335 -0.00004 0.00334 -0.00003 A5 0.01199 -0.00609 0.00701 -0.00609 0.00703 A6 -0.02688 0.00056 -0.00209 0.00055 -0.00210 D1 -0.00177 0.00084 0.00066 0.00085 0.00067 D2 0.00052 -0.00111 0.00049 -0.00110 0.00049 D3 0.00025 -0.00091 0.00027 -0.00092 0.00027 D4 0.00254 -0.00287 0.00010 -0.00287 0.00010 A1 A2 A3 A4 A5 A1 0.14603 A2 -0.01368 0.14293 A3 -0.00942 -0.00250 0.14914 A4 -0.01394 -0.01367 -0.00943 0.14608 A5 -0.01372 -0.01705 -0.00254 -0.01370 0.14298 A6 -0.00940 -0.00259 -0.01075 -0.00941 -0.00263 D1 -0.00182 0.00156 -0.00132 -0.00181 0.00154 D2 0.00030 -0.00065 0.00077 0.00026 -0.00062 D3 0.00023 -0.00068 0.00093 0.00026 -0.00069 D4 0.00235 -0.00288 0.00302 0.00232 -0.00286 A6 D1 D2 D3 D4 A6 0.14936 D1 -0.00135 0.03624 D2 0.00072 0.00332 0.02779 D3 0.00095 0.00338 -0.01265 0.02781 D4 0.00301 -0.02191 0.00420 0.00416 0.03790 ITU= 1 -1 1 1 0 1 -1 1 1 1 0 Eigenvalues --- 0.02254 0.04045 0.05828 0.13441 0.15989 Eigenvalues --- 0.16000 0.16001 0.31596 0.31854 0.31861 Eigenvalues --- 0.32503 0.84565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.10209 -0.03061 -0.05799 -0.01348 Iteration 1 RMS(Cart)= 0.00004642 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.50562 0.00002 0.00000 0.00003 0.00003 2.50565 R2 2.07546 0.00000 -0.00001 0.00001 0.00000 2.07547 R3 2.07548 0.00000 0.00000 -0.00002 -0.00001 2.07546 R4 2.07546 0.00000 -0.00001 0.00001 0.00000 2.07547 R5 2.07548 0.00000 0.00000 -0.00002 -0.00001 2.07546 A1 2.14184 0.00000 -0.00001 -0.00001 -0.00002 2.14182 A2 2.14185 0.00000 0.00000 -0.00004 -0.00004 2.14182 A3 1.99949 0.00001 0.00001 0.00005 0.00006 1.99955 A4 2.14184 0.00000 -0.00001 -0.00001 -0.00002 2.14182 A5 2.14186 0.00000 0.00000 -0.00004 -0.00004 2.14182 A6 1.99949 0.00001 0.00001 0.00005 0.00006 1.99955 D1 3.14156 0.00000 0.00003 0.00001 0.00004 -3.14159 D2 -0.00006 0.00000 0.00004 0.00002 0.00006 -0.00001 D3 -0.00011 0.00000 0.00008 0.00002 0.00011 -0.00001 D4 3.14145 0.00000 0.00009 0.00004 0.00012 3.14158 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000087 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-1.323030D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0983 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.7182 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.7192 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.5625 -DE/DX = 0.0 ! ! A4 A(1,2,5) 122.7182 -DE/DX = 0.0 ! ! A5 A(1,2,6) 122.7193 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.5625 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -180.0021 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.0036 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.0065 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 179.9921 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092197 0.301645 0.093603 2 6 0 -0.092034 0.301668 1.406657 3 1 0 1.089749 0.301665 -0.365881 4 1 0 -0.740381 0.301534 -0.622682 5 1 0 -1.089586 0.301682 1.866141 6 1 0 0.740544 0.301651 2.122942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098287 2.130376 0.000000 4 H 1.098294 2.130392 1.848059 0.000000 5 H 2.130376 1.098287 3.119522 2.513201 0.000000 6 H 2.130392 1.098294 2.513203 3.119550 1.848059 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.662958 -0.000002 -0.000009 2 6 0 0.662958 0.000002 -0.000002 3 1 0 -1.256588 -0.924036 -0.000018 4 1 0 -1.256614 0.924023 0.000063 5 1 0 1.256587 0.924036 -0.000028 6 1 0 1.256614 -0.924023 0.000053 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8251676 29.8794682 24.8270676 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.21849 -0.80441 -0.58044 -0.52563 -0.43496 Alpha occ. eigenvalues -- -0.38777 Alpha virt. eigenvalues -- 0.05285 0.14739 0.16158 0.18681 0.20430 Alpha virt. eigenvalues -- 0.21285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217962 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.217962 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891020 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891018 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891020 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891017 Mulliken atomic charges: 1 1 C -0.217962 2 C -0.217962 3 H 0.108980 4 H 0.108982 5 H 0.108980 6 H 0.108983 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 N-N= 2.713068462154D+01 E-N=-3.922080237603D+01 KE=-7.084790180008D+00 B after Tr= 0.000058 0.213757 1.417534 Rot= -0.477130 0.477124 -0.521868 0.521875 Ang= 237.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 Variables: B1=1.32591567 B2=1.09828725 B3=1.09829411 B4=1.09828732 B5=1.09829409 A1=122.71824436 A2=122.71924965 A3=122.71818267 A4=122.71927064 D1=179.99566424 D2=179.99788297 D3=-0.0035731 1|1|UNPC-CHWS-264|FOpt|RAM1|ZDO|C2H4|KC2109|14-Feb-2012|0||# opt am1 g eom=connectivity||Ethene Opt AM1||0,1|C,0.0921971183,0.3016447338,0.09 36031982|C,-0.0920338442,0.3016677342,1.4066573873|H,1.0897486329,0.30 16650109,-0.3658811476|H,-0.7403808173,0.3015339371,-0.6226816066|H,-1 .0895859134,0.3016815993,1.8661406856|H,0.7405438177,0.3016509823,2.12 29424864||Version=IA32W-G09RevB.01|State=1-A|HF=0.0261902|RMSD=9.529e- 009|RMSF=1.014e-005|Dipole=0.,-0.0000259,0.|PG=C01 [X(C2H4)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 16:05:51 2012.