Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74338/Gau-9920.inp -scrdir=/home/scan-user-1/run/74338/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 9921. 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: EM64L-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4014815.cx1b/rwf -------------------------------- # opt freq 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 optimisation ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.64573 -0.71358 1.51032 H -1.11257 -1.64129 1.51032 H -2.71573 -0.71358 1.51032 C -0.97046 0.4614 1.51032 H 0.09954 0.46352 1.51032 H -1.50729 1.38698 1.51032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 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 -1.645730 -0.713581 1.510320 2 1 0 -1.112566 -1.641286 1.510320 3 1 0 -2.715730 -0.713581 1.510320 4 6 0 -0.970455 0.461396 1.510320 5 1 0 0.099543 0.463516 1.510320 6 1 0 -1.507290 1.386982 1.510320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.105120 2.428867 3.051445 1.070000 0.000000 6 H 2.105120 3.053885 2.423364 1.070000 1.853294 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000199 0.677486 0.000000 2 1 0 0.924720 1.216152 0.000000 3 1 0 -0.927506 1.210649 0.000000 4 6 0 0.000199 -0.677714 0.000000 5 1 0 0.926846 -1.212714 0.000000 6 1 0 -0.926448 -1.212714 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.0807807 29.8132133 24.7600124 Standard basis: VSTO-6G (5D, 7F) There are 10 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 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 27.2138846992 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 10 2 NBsUse= 12 1.00D-04 NBFU= 10 2 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=878980. Fock symm off for IB=2 I1= 1 I= 11 J= 2 Cut=1.00D-07 Err=1.75D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.300483761090E-01 A.U. after 11 cycles Convg = 0.1442D-08 -V/T = 1.0042 ********************************************************************** 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 -- -1.21896 -0.81188 -0.59067 -0.51850 -0.44752 Alpha occ. eigenvalues -- -0.38217 Alpha virt. eigenvalues -- 0.04703 0.15895 0.16669 0.18825 0.20629 Alpha virt. eigenvalues -- 0.20976 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.220534 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.889523 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.890116 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.220409 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.889774 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.889644 Mulliken atomic charges: 1 1 C -0.220534 2 H 0.110477 3 H 0.109884 4 C -0.220409 5 H 0.110226 6 H 0.110356 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000173 4 C 0.000173 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0002 Z= 0.0000 Tot= 0.0003 N-N= 2.721388469923D+01 E-N=-3.932307618443D+01 KE=-7.105186290322D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.027930627 0.049068895 0.000000000 2 1 0.004963502 -0.019261010 0.000000000 3 1 -0.019396666 -0.005676470 0.000000000 4 6 -0.027953795 -0.049282576 0.000000000 5 1 0.019261964 0.005676818 0.000000000 6 1 -0.004805631 0.019474343 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.049282576 RMS 0.021092037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027647841 RMS 0.012699352 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 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.53930 R4 0.00000 0.00000 0.00000 0.37230 R5 0.00000 0.00000 0.00000 0.00000 0.37230 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 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 RFO step: Lambda=-6.33931325D-03 EMin= 2.68137380D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02500494 RMS(Int)= 0.00056195 Iteration 2 RMS(Cart)= 0.00065015 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.13D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01917 0.00000 0.05064 0.05064 2.07264 R2 2.02201 0.01940 0.00000 0.05123 0.05123 2.07323 R3 2.56096 -0.02765 0.00000 -0.05067 -0.05067 2.51029 R4 2.02201 0.01927 0.00000 0.05090 0.05090 2.07291 R5 2.02201 0.01926 0.00000 0.05086 0.05086 2.07287 A1 2.09241 -0.00739 0.00000 -0.04445 -0.04445 2.04796 A2 2.09836 0.00331 0.00000 0.01990 0.01990 2.11826 A3 2.09241 0.00408 0.00000 0.02455 0.02455 2.11697 A4 2.09440 0.00382 0.00000 0.02295 0.02295 2.11734 A5 2.09440 0.00377 0.00000 0.02264 0.02264 2.11704 A6 2.09440 -0.00758 0.00000 -0.04559 -0.04559 2.04880 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.027648 0.000450 NO RMS Force 0.012699 0.000300 NO Maximum Displacement 0.045421 0.001800 NO RMS Displacement 0.025086 0.001200 NO Predicted change in Energy=-3.229964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.639835 -0.701700 1.510320 2 1 0 -1.113035 -1.663699 1.510320 3 1 0 -2.736632 -0.727853 1.510320 4 6 0 -0.977104 0.449558 1.510320 5 1 0 0.119510 0.476123 1.510320 6 1 0 -1.505132 1.411018 1.510320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096795 0.000000 3 H 1.097108 1.873999 0.000000 4 C 1.328386 2.117625 2.117129 0.000000 5 H 2.117207 2.469415 3.099533 1.096936 0.000000 6 H 2.117008 3.099617 2.468068 1.096913 1.874431 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000072 0.664142 0.000000 2 1 0 0.936570 1.235047 0.000000 3 1 0 -0.937429 1.233999 0.000000 4 6 0 0.000072 -0.664244 0.000000 5 1 0 0.937210 -1.234367 0.000000 6 1 0 -0.937220 -1.234069 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.7556110 30.2078891 24.9321138 Standard basis: VSTO-6G (5D, 7F) There are 10 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 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 27.1489881371 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 10 2 NBsUse= 12 1.00D-04 NBFU= 10 2 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=878980. Fock symm off for IB=2 I1= 1 I= 11 J= 5 Cut=1.00D-07 Err=1.22D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.265549173071E-01 A.U. after 9 cycles Convg = 0.7153D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002358716 0.004514106 0.000000000 2 1 -0.002854583 -0.002170787 0.000000000 3 1 -0.000288300 -0.003619847 0.000000000 4 6 -0.002547060 -0.004535451 0.000000000 5 1 0.000366079 0.003639723 0.000000000 6 1 0.002965149 0.002172256 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004535451 RMS 0.002425997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005026375 RMS 0.002276041 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= -3.49D-03 DEPred=-3.23D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 1.38D-01 DXNew= 5.0454D-01 4.1381D-01 Trust test= 1.08D+00 RLast= 1.38D-01 DXMaxT set to 4.14D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37667 R2 0.00496 0.37788 R3 -0.01335 -0.01436 0.56962 R4 0.00466 0.00527 -0.01384 0.37726 R5 0.00458 0.00518 -0.01371 0.00488 0.37710 A1 0.01348 0.01357 -0.01862 0.01352 0.01352 A2 -0.00666 -0.00671 0.00932 -0.00668 -0.00668 A3 -0.00682 -0.00685 0.00931 -0.00683 -0.00683 A4 -0.00678 -0.00682 0.00933 -0.00679 -0.00679 A5 -0.00690 -0.00694 0.00953 -0.00692 -0.00691 A6 0.01367 0.01376 -0.01886 0.01371 0.01371 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 0.15293 A2 0.00325 0.15851 A3 0.00382 -0.00176 0.15794 A4 0.00363 -0.00167 -0.00196 0.15814 A5 0.00361 -0.00166 -0.00195 -0.00185 0.15816 A6 -0.00723 0.00332 0.00391 0.00371 0.00369 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 0.15260 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.12812 0.16000 Eigenvalues --- 0.16000 0.16001 0.37228 0.37230 0.37230 Eigenvalues --- 0.39441 0.57739 RFO step: Lambda=-5.00883248D-04 EMin= 2.68137380D-02 Quartic linear search produced a step of 0.12573. Iteration 1 RMS(Cart)= 0.02058171 RMS(Int)= 0.00020271 Iteration 2 RMS(Cart)= 0.00020490 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.85D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07264 0.00053 0.00637 -0.00088 0.00548 2.07812 R2 2.07323 0.00037 0.00644 -0.00139 0.00505 2.07828 R3 2.51029 0.00150 -0.00637 0.00563 -0.00074 2.50954 R4 2.07291 0.00045 0.00640 -0.00114 0.00526 2.07817 R5 2.07287 0.00048 0.00639 -0.00107 0.00533 2.07819 A1 2.04796 -0.00495 -0.00559 -0.03253 -0.03811 2.00985 A2 2.11826 0.00240 0.00250 0.01589 0.01839 2.13665 A3 2.11697 0.00254 0.00309 0.01663 0.01972 2.13669 A4 2.11734 0.00250 0.00289 0.01640 0.01929 2.13663 A5 2.11704 0.00253 0.00285 0.01663 0.01948 2.13652 A6 2.04880 -0.00503 -0.00573 -0.03303 -0.03876 2.01004 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005026 0.000450 NO RMS Force 0.002276 0.000300 NO Maximum Displacement 0.040265 0.001800 NO RMS Displacement 0.020608 0.001200 NO Predicted change in Energy=-2.897462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.640045 -0.701473 1.510320 2 1 0 -1.129863 -1.675662 1.510320 3 1 0 -2.738790 -0.749160 1.510320 4 6 0 -0.977296 0.449321 1.510320 5 1 0 0.121393 0.496946 1.510320 6 1 0 -1.487627 1.423475 1.510320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099696 0.000000 3 H 1.099780 1.856625 0.000000 4 C 1.327992 2.130454 2.130544 0.000000 5 H 2.130463 2.507164 3.119845 1.099721 0.000000 6 H 2.130407 3.119719 2.507140 1.099733 1.856718 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000008 0.663984 0.000000 2 1 0 0.928295 1.253573 0.000000 3 1 0 -0.928330 1.253649 0.000000 4 6 0 0.000008 -0.664008 0.000000 5 1 0 0.928328 -1.253591 0.000000 6 1 0 -0.928389 -1.253491 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 145.4661898 29.8751345 24.7849273 Standard basis: VSTO-6G (5D, 7F) There are 10 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 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 27.1178959727 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 10 2 NBsUse= 12 1.00D-04 NBFU= 10 2 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=878980. Fock symm off for IB=2 I1= 1 I= 11 J= 5 Cut=1.00D-07 Err=1.07D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.262172290313E-01 A.U. after 8 cycles Convg = 0.9080D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001123518 0.002020073 0.000000000 2 1 -0.001191852 0.000725440 0.000000000 3 1 0.001281574 -0.000658901 0.000000000 4 6 -0.001181898 -0.002019435 0.000000000 5 1 -0.001246646 0.000672991 0.000000000 6 1 0.001215305 -0.000740168 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020073 RMS 0.001023968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002413669 RMS 0.000993337 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.38D-04 DEPred=-2.90D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 6.74D-02 DXNew= 6.9594D-01 2.0227D-01 Trust test= 1.17D+00 RLast= 6.74D-02 DXMaxT set to 4.14D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38896 R2 0.01724 0.39013 R3 -0.00045 -0.00182 0.57699 R4 0.01690 0.01748 -0.00115 0.38944 R5 0.01689 0.01747 -0.00092 0.01713 0.38942 A1 0.00578 0.00539 -0.03755 0.00563 0.00561 A2 -0.00309 -0.00291 0.01835 -0.00302 -0.00301 A3 -0.00269 -0.00248 0.01920 -0.00261 -0.00260 A4 -0.00285 -0.00265 0.01892 -0.00278 -0.00277 A5 -0.00299 -0.00279 0.01919 -0.00292 -0.00291 A6 0.00584 0.00544 -0.03811 0.00569 0.00567 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 0.14285 A2 0.00827 0.15602 A3 0.00888 -0.00429 0.15541 A4 0.00870 -0.00420 -0.00450 0.15558 A5 0.00880 -0.00424 -0.00455 -0.00446 0.15549 A6 -0.01750 0.00844 0.00906 0.00888 0.00897 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 0.14215 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.09746 0.16000 Eigenvalues --- 0.16000 0.16001 0.37229 0.37230 0.37230 Eigenvalues --- 0.44195 0.58613 RFO step: Lambda=-4.31669813D-05 EMin= 2.68137380D-02 Quartic linear search produced a step of 0.18594. Iteration 1 RMS(Cart)= 0.00514251 RMS(Int)= 0.00001731 Iteration 2 RMS(Cart)= 0.00001787 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.43D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07812 -0.00120 0.00102 -0.00329 -0.00227 2.07585 R2 2.07828 -0.00125 0.00094 -0.00341 -0.00247 2.07582 R3 2.50954 -0.00241 -0.00014 -0.00624 -0.00638 2.50316 R4 2.07817 -0.00122 0.00098 -0.00333 -0.00235 2.07583 R5 2.07819 -0.00122 0.00099 -0.00334 -0.00235 2.07584 A1 2.00985 -0.00099 -0.00709 -0.00388 -0.01096 1.99888 A2 2.13665 0.00050 0.00342 0.00200 0.00542 2.14208 A3 2.13669 0.00049 0.00367 0.00187 0.00554 2.14223 A4 2.13663 0.00050 0.00359 0.00194 0.00553 2.14216 A5 2.13652 0.00051 0.00362 0.00202 0.00564 2.14216 A6 2.01004 -0.00101 -0.00721 -0.00396 -0.01117 1.99887 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002414 0.000450 NO RMS Force 0.000993 0.000300 NO Maximum Displacement 0.009811 0.001800 NO RMS Displacement 0.005145 0.001200 NO Predicted change in Energy=-3.010197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.639255 -0.700019 1.510320 2 1 0 -1.134923 -1.675897 1.510320 3 1 0 -2.736416 -0.753722 1.510320 4 6 0 -0.978184 0.447846 1.510320 5 1 0 0.118986 0.501478 1.510320 6 1 0 -1.482435 1.423759 1.510320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098494 0.000000 3 H 1.098475 1.848023 0.000000 4 C 1.324617 2.129519 2.129589 0.000000 5 H 2.129556 2.512618 3.119110 1.098479 0.000000 6 H 2.129560 3.119075 2.512746 1.098488 1.848013 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000006 0.662309 0.000000 2 1 0 0.924058 1.256274 0.000000 3 1 0 -0.923965 1.256403 0.000000 4 6 0 -0.000006 -0.662308 0.000000 5 1 0 0.923995 -1.256344 0.000000 6 1 0 -0.924017 -1.256343 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8316857 29.9206597 24.8556866 Standard basis: VSTO-6G (5D, 7F) There are 10 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 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 27.1348574132 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 10 2 NBsUse= 12 1.00D-04 NBFU= 10 2 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=878980. Fock symm off for IB=2 I1= 1 I= 11 J= 5 Cut=1.00D-07 Err=5.69D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.261926831798E-01 A.U. after 8 cycles Convg = 0.2968D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000981018 -0.001738748 0.000000000 2 1 -0.000047100 0.000057592 0.000000000 3 1 0.000066040 -0.000004015 0.000000000 4 6 0.000986746 0.001736683 0.000000000 5 1 -0.000066582 0.000006647 0.000000000 6 1 0.000041915 -0.000058160 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001738748 RMS 0.000666454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001940449 RMS 0.000502340 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.45D-05 DEPred=-3.01D-05 R= 8.15D-01 SS= 1.41D+00 RLast= 2.07D-02 DXNew= 6.9594D-01 6.2239D-02 Trust test= 8.15D-01 RLast= 2.07D-02 DXMaxT set to 4.14D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37762 R2 0.00568 0.37836 R3 0.01365 0.01371 0.74717 R4 0.00551 0.00589 0.01368 0.37802 R5 0.00545 0.00582 0.01373 0.00565 0.37788 A1 0.00413 0.00374 -0.01626 0.00405 0.00394 A2 -0.00204 -0.00185 0.00819 -0.00201 -0.00195 A3 -0.00209 -0.00188 0.00807 -0.00204 -0.00199 A4 -0.00207 -0.00187 0.00811 -0.00203 -0.00197 A5 -0.00213 -0.00192 0.00818 -0.00208 -0.00203 A6 0.00420 0.00379 -0.01630 0.00411 0.00400 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 0.13879 A2 0.01040 0.15490 A3 0.01081 -0.00530 0.15449 A4 0.01073 -0.00526 -0.00547 0.15457 A5 0.01088 -0.00533 -0.00554 -0.00550 0.15442 A6 -0.02161 0.01059 0.01101 0.01093 0.01108 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 0.13799 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.09319 0.16000 Eigenvalues --- 0.16000 0.16000 0.37229 0.37230 0.37230 Eigenvalues --- 0.39372 0.75040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.41427245D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84272 0.15728 Iteration 1 RMS(Cart)= 0.00066048 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.27D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07585 -0.00007 0.00036 -0.00064 -0.00029 2.07557 R2 2.07582 -0.00007 0.00039 -0.00065 -0.00027 2.07555 R3 2.50316 0.00194 0.00100 0.00164 0.00264 2.50580 R4 2.07583 -0.00007 0.00037 -0.00064 -0.00027 2.07556 R5 2.07584 -0.00007 0.00037 -0.00065 -0.00028 2.07556 A1 1.99888 -0.00002 0.00172 -0.00139 0.00034 1.99922 A2 2.14208 0.00002 -0.00085 0.00074 -0.00011 2.14196 A3 2.14223 0.00000 -0.00087 0.00065 -0.00022 2.14200 A4 2.14216 0.00001 -0.00087 0.00069 -0.00018 2.14198 A5 2.14216 0.00001 -0.00089 0.00072 -0.00017 2.14198 A6 1.99887 -0.00001 0.00176 -0.00141 0.00035 1.99922 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001940 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.001162 0.001800 YES RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-2.592015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.639584 -0.700634 1.510320 2 1 0 -1.135192 -1.676310 1.510320 3 1 0 -2.736614 -0.754107 1.510320 4 6 0 -0.977835 0.448454 1.510320 5 1 0 0.119200 0.501905 1.510320 6 1 0 -1.482203 1.424139 1.510320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098342 0.000000 3 H 1.098333 1.847975 0.000000 4 C 1.326014 2.130583 2.130600 0.000000 5 H 2.130591 2.513587 3.119815 1.098337 0.000000 6 H 2.130593 3.119807 2.513623 1.098338 1.847974 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000002 0.663007 0.000000 2 1 0 0.924002 1.256784 0.000000 3 1 0 -0.923973 1.256820 0.000000 4 6 0 -0.000002 -0.663007 0.000000 5 1 0 0.923985 -1.256802 0.000000 6 1 0 -0.923989 -1.256804 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8385423 29.8731001 24.8230530 Standard basis: VSTO-6G (5D, 7F) There are 10 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 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 27.1298796057 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 10 2 NBsUse= 12 1.00D-04 NBFU= 10 2 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=878980. Fock symm off for IB=2 I1= 1 I= 11 J= 5 Cut=1.00D-07 Err=3.71D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.261902767120E-01 A.U. after 7 cycles Convg = 0.3297D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000045600 0.000066259 0.000000000 2 1 0.000007744 0.000047538 0.000000000 3 1 0.000033188 0.000032606 0.000000000 4 6 -0.000042159 -0.000067957 0.000000000 5 1 -0.000034804 -0.000031754 0.000000000 6 1 -0.000009569 -0.000046692 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067957 RMS 0.000034834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000170053 RMS 0.000051291 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.41D-06 DEPred=-2.59D-06 R= 9.28D-01 SS= 1.41D+00 RLast= 2.76D-03 DXNew= 6.9594D-01 8.2864D-03 Trust test= 9.28D-01 RLast= 2.76D-03 DXMaxT set to 4.14D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37577 R2 0.00397 0.37679 R3 0.02851 0.02710 0.82457 R4 0.00382 0.00433 0.02770 0.37648 R5 0.00363 0.00413 0.02799 0.00398 0.37609 A1 0.00167 0.00137 -0.03428 0.00162 0.00153 A2 -0.00066 -0.00052 0.01636 -0.00064 -0.00059 A3 -0.00101 -0.00085 0.01792 -0.00098 -0.00094 A4 -0.00084 -0.00069 0.01720 -0.00082 -0.00077 A5 -0.00085 -0.00069 0.01723 -0.00082 -0.00078 A6 0.00169 0.00138 -0.03443 0.00164 0.00155 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 0.14230 A2 0.00870 0.15572 A3 0.00900 -0.00441 0.15541 A4 0.00896 -0.00440 -0.00456 0.15546 A5 0.00910 -0.00447 -0.00463 -0.00461 0.15532 A6 -0.01806 0.00887 0.00918 0.00915 0.00928 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 0.14157 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.10056 0.15998 Eigenvalues --- 0.16000 0.16000 0.37223 0.37230 0.37230 Eigenvalues --- 0.38188 0.83623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.17640784D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90509 0.08057 0.01434 Iteration 1 RMS(Cart)= 0.00022915 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.27D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07557 -0.00004 0.00006 -0.00015 -0.00009 2.07547 R2 2.07555 -0.00003 0.00006 -0.00014 -0.00008 2.07547 R3 2.50580 -0.00017 -0.00016 0.00001 -0.00015 2.50565 R4 2.07556 -0.00004 0.00006 -0.00015 -0.00009 2.07547 R5 2.07556 -0.00004 0.00006 -0.00015 -0.00009 2.07547 A1 1.99922 0.00004 0.00013 0.00022 0.00034 1.99956 A2 2.14196 -0.00002 -0.00007 -0.00009 -0.00016 2.14180 A3 2.14200 -0.00002 -0.00006 -0.00013 -0.00019 2.14182 A4 2.14198 -0.00002 -0.00006 -0.00011 -0.00017 2.14181 A5 2.14198 -0.00002 -0.00006 -0.00011 -0.00017 2.14181 A6 1.99922 0.00004 0.00013 0.00022 0.00035 1.99956 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-4.088910D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,4) 1.326 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0983 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.5468 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.7253 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.7278 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.7266 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.7267 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5467 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.639584 -0.700634 1.510320 2 1 0 -1.135192 -1.676310 1.510320 3 1 0 -2.736614 -0.754107 1.510320 4 6 0 -0.977835 0.448454 1.510320 5 1 0 0.119200 0.501905 1.510320 6 1 0 -1.482203 1.424139 1.510320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098342 0.000000 3 H 1.098333 1.847975 0.000000 4 C 1.326014 2.130583 2.130600 0.000000 5 H 2.130591 2.513587 3.119815 1.098337 0.000000 6 H 2.130593 3.119807 2.513623 1.098338 1.847974 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000002 0.663007 0.000000 2 1 0 0.924002 1.256784 0.000000 3 1 0 -0.923973 1.256820 0.000000 4 6 0 -0.000002 -0.663007 0.000000 5 1 0 0.923985 -1.256802 0.000000 6 1 0 -0.923989 -1.256804 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8385423 29.8731001 24.8230530 ********************************************************************** 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 -- -1.21841 -0.80442 -0.58038 -0.52564 -0.43495 Alpha occ. eigenvalues -- -0.38775 Alpha virt. eigenvalues -- 0.05284 0.14737 0.16157 0.18681 0.20428 Alpha virt. eigenvalues -- 0.21285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217963 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891021 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891016 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217963 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891018 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891019 Mulliken atomic charges: 1 1 C -0.217963 2 H 0.108979 3 H 0.108984 4 C -0.217963 5 H 0.108982 6 H 0.108981 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 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= 0.0000 Tot= 0.0000 N-N= 2.712987960566D+01 E-N=-3.921963904615D+01 KE=-7.084639333008D+00 1\1\GINC-CX1-14-29-1\FOpt\RAM1\ZDO\C2H4\SCAN-USER-1\12-Mar-2013\0\\# o pt freq am1 geom=connectivity\\Ethene optimisation\\0,1\C,-1.639583541 ,-0.7006336509,1.51031965\H,-1.1351918682,-1.6763098167,1.51031965\H,- 2.736614483,-0.754107039,1.51031965\C,-0.9778353138,0.4484539173,1.510 31965\H,0.1192003366,0.5019045271,1.51031965\H,-1.4822028506,1.4241385 622,1.51031965\\Version=EM64L-G09RevC.01\State=1-A'\HF=0.0261903\RMSD= 3.297e-09\RMSF=3.483e-05\Dipole=0.0000014,-0.0000007,0.\PG=CS [SG(C2H4 )]\\@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 23.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 13:30:58 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: chk.chk ------------------- Ethene optimisation ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.639583541,-0.7006336509,1.51031965 H,0,-1.1351918682,-1.6763098167,1.51031965 H,0,-2.736614483,-0.754107039,1.51031965 C,0,-0.9778353138,0.4484539173,1.51031965 H,0,0.1192003366,0.5019045271,1.51031965 H,0,-1.4822028506,1.4241385622,1.51031965 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.326 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.5468 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.7253 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.7278 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 122.7266 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 122.7267 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.5467 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.0 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 -1.639584 -0.700634 1.510320 2 1 0 -1.135192 -1.676310 1.510320 3 1 0 -2.736614 -0.754107 1.510320 4 6 0 -0.977835 0.448454 1.510320 5 1 0 0.119200 0.501905 1.510320 6 1 0 -1.482203 1.424139 1.510320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098342 0.000000 3 H 1.098333 1.847975 0.000000 4 C 1.326014 2.130583 2.130600 0.000000 5 H 2.130591 2.513587 3.119815 1.098337 0.000000 6 H 2.130593 3.119807 2.513623 1.098338 1.847974 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000002 0.663007 0.000000 2 1 0 0.924002 1.256784 0.000000 3 1 0 -0.923973 1.256820 0.000000 4 6 0 -0.000002 -0.663007 0.000000 5 1 0 0.923985 -1.256802 0.000000 6 1 0 -0.923989 -1.256804 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8385423 29.8731001 24.8230530 Standard basis: VSTO-6G (5D, 7F) There are 10 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 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 27.1298796057 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 10 2 NBsUse= 12 1.00D-04 NBFU= 10 2 Initial guess read from the checkpoint file: chk.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") 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=878980. SCF Done: E(RAM1) = 0.261902767120E-01 A.U. after 2 cycles Convg = 0.3600D-09 -V/T = 1.0037 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=800842. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 21 RMS=5.56D-01 Max=2.84D+00 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=5.27D-02 Max=2.37D-01 LinEq1: Iter= 2 NonCon= 21 RMS=5.01D-03 Max=1.64D-02 LinEq1: Iter= 3 NonCon= 20 RMS=4.51D-04 Max=1.93D-03 LinEq1: Iter= 4 NonCon= 20 RMS=2.98D-05 Max=1.20D-04 LinEq1: Iter= 5 NonCon= 20 RMS=2.18D-06 Max=7.73D-06 LinEq1: Iter= 6 NonCon= 7 RMS=2.23D-07 Max=8.72D-07 LinEq1: Iter= 7 NonCon= 1 RMS=1.00D-08 Max=5.33D-08 LinEq1: Iter= 8 NonCon= 0 RMS=9.11D-14 Max=4.05D-13 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 16.66 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") Virtual (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.21841 -0.80442 -0.58038 -0.52564 -0.43495 Alpha occ. eigenvalues -- -0.38775 Alpha virt. eigenvalues -- 0.05284 0.14737 0.16157 0.18681 0.20428 Alpha virt. eigenvalues -- 0.21285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217963 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891021 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891016 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217963 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891018 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891019 Mulliken atomic charges: 1 1 C -0.217963 2 H 0.108979 3 H 0.108984 4 C -0.217963 5 H 0.108982 6 H 0.108981 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.174818 2 H 0.087406 3 H 0.087413 4 C -0.174818 5 H 0.087409 6 H 0.087409 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.712987960566D+01 E-N=-3.921963904675D+01 KE=-7.084639332764D+00 Exact polarizability: 15.932 0.000 30.481 0.000 0.000 3.581 Approx polarizability: 9.234 0.000 21.937 0.000 0.000 2.540 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0003 -0.0002 -0.0001 14.8633 16.3757 16.6918 Low frequencies --- 834.5379 874.2388 1056.2871 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 -- 834.5379 874.2388 1056.2871 Red. masses -- 1.0495 1.0078 1.5382 Frc consts -- 0.4307 0.4538 1.0111 IR Inten -- 0.6111 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 1 0.26 -0.43 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 3 1 0.26 0.43 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 4 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 5 1 0.26 0.43 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 6 1 0.26 -0.43 0.00 0.00 0.00 0.50 0.00 0.00 0.49 4 5 6 A" A' A' Frequencies -- 1067.7299 1167.2502 1387.8589 Red. masses -- 1.1607 1.5767 1.0162 Frc consts -- 0.7797 1.2657 1.1532 IR Inten -- 97.3690 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.16 0.00 0.00 0.00 0.02 0.00 2 1 0.00 0.00 0.50 -0.17 0.46 0.00 -0.25 0.43 0.00 3 1 0.00 0.00 0.50 -0.17 -0.46 0.00 0.25 0.43 0.00 4 6 0.00 0.00 -0.08 -0.16 0.00 0.00 0.00 -0.02 0.00 5 1 0.00 0.00 0.50 0.17 0.46 0.00 -0.25 -0.43 0.00 6 1 0.00 0.00 0.50 0.17 -0.46 0.00 0.25 -0.43 0.00 7 8 9 A' A' A' Frequencies -- 1412.4013 1826.5107 3152.3241 Red. masses -- 1.1089 7.1843 1.0961 Frc consts -- 1.3034 14.1215 6.4174 IR Inten -- 1.8608 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.53 0.00 -0.06 0.00 0.00 2 1 0.29 -0.40 0.00 0.33 0.05 0.00 0.41 0.29 0.00 3 1 -0.29 -0.40 0.00 -0.33 0.05 0.00 0.41 -0.28 0.00 4 6 0.00 0.07 0.00 0.00 -0.53 0.00 0.06 0.00 0.00 5 1 -0.29 -0.40 0.00 0.33 -0.05 0.00 -0.41 0.28 0.00 6 1 0.29 -0.40 0.00 -0.33 -0.05 0.00 -0.41 -0.28 0.00 10 11 12 A' A' A' Frequencies -- 3184.8012 3209.1392 3216.7463 Red. masses -- 1.1100 1.0587 1.0504 Frc consts -- 6.6332 6.4242 6.4040 IR Inten -- 11.6774 0.0000 36.2460 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 2 1 -0.41 -0.29 0.00 0.43 0.26 0.00 -0.42 -0.26 0.00 3 1 -0.41 0.29 0.00 -0.43 0.26 0.00 0.42 -0.26 0.00 4 6 0.07 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 5 1 -0.41 0.29 0.00 0.43 -0.26 0.00 0.42 -0.26 0.00 6 1 -0.41 -0.29 0.00 -0.43 -0.26 0.00 -0.42 -0.26 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.29065 60.41359 72.70424 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.04713 1.43368 1.19132 Rotational constants (GHZ): 146.83854 29.87310 24.82305 Zero-point vibrational energy 133920.9 (Joules/Mol) 32.00786 (Kcal/Mol) Vibrational temperatures: 1200.71 1257.83 1519.76 1536.22 1679.41 (Kelvin) 1996.82 2032.13 2627.94 4535.49 4582.21 4617.23 4628.17 Zero-point correction= 0.051008 (Hartree/Particle) Thermal correction to Energy= 0.054062 Thermal correction to Enthalpy= 0.055006 Thermal correction to Gibbs Free Energy= 0.028815 Sum of electronic and zero-point Energies= 0.077198 Sum of electronic and thermal Energies= 0.080252 Sum of electronic and thermal Enthalpies= 0.081196 Sum of electronic and thermal Free Energies= 0.055005 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.924 8.184 55.124 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.630 Vibrational 32.147 2.222 0.567 Q Log10(Q) Ln(Q) Total Bot 0.557275D-13 -13.253930 -30.518302 Total V=0 0.161424D+11 10.207968 23.504715 Vib (Bot) 0.363219D-23 -23.439831 -53.972206 Vib (V=0) 0.105212D+01 0.022067 0.050811 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.263015D+04 3.419981 7.874797 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045600 0.000066259 0.000000000 2 1 0.000007744 0.000047538 0.000000000 3 1 0.000033188 0.000032606 0.000000000 4 6 -0.000042159 -0.000067957 0.000000000 5 1 -0.000034804 -0.000031754 0.000000000 6 1 -0.000009569 -0.000046692 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067957 RMS 0.000034834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000170053 RMS 0.000051291 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36242 R2 0.01549 0.36243 R3 0.02625 0.02625 0.82130 R4 0.00049 0.00018 0.02625 0.36243 R5 0.00018 0.00049 0.02625 0.01549 0.36243 A1 0.00657 0.00657 -0.03386 -0.00071 -0.00071 A2 0.01559 -0.02216 0.01693 -0.00116 0.00187 A3 -0.02216 0.01559 0.01693 0.00187 -0.00116 A4 -0.00116 0.00187 0.01693 0.01559 -0.02216 A5 0.00187 -0.00116 0.01693 -0.02216 0.01559 A6 -0.00071 -0.00071 -0.03386 0.00657 0.00657 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 0.06826 A2 -0.03413 0.07810 A3 -0.03413 -0.04396 0.07809 A4 -0.00138 -0.00407 0.00545 0.07809 A5 -0.00138 0.00545 -0.00407 -0.04396 0.07809 A6 0.00276 -0.00138 -0.00138 -0.03413 -0.03413 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 0.06826 D1 0.00000 0.02577 D2 0.00000 0.00555 0.03391 D3 0.00000 0.00555 -0.02280 0.03391 D4 0.00000 -0.01466 0.00555 0.00555 0.02576 ITU= 0 Eigenvalues --- 0.02221 0.04042 0.05671 0.09769 0.10099 Eigenvalues --- 0.10750 0.12411 0.35229 0.35410 0.37348 Eigenvalues --- 0.37781 0.83194 Angle between quadratic step and forces= 50.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023357 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.98D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07557 -0.00004 0.00000 -0.00010 -0.00010 2.07546 R2 2.07555 -0.00003 0.00000 -0.00009 -0.00009 2.07546 R3 2.50580 -0.00017 0.00000 -0.00015 -0.00015 2.50565 R4 2.07556 -0.00004 0.00000 -0.00009 -0.00009 2.07546 R5 2.07556 -0.00004 0.00000 -0.00010 -0.00010 2.07546 A1 1.99922 0.00004 0.00000 0.00035 0.00035 1.99957 A2 2.14196 -0.00002 0.00000 -0.00015 -0.00015 2.14181 A3 2.14200 -0.00002 0.00000 -0.00020 -0.00020 2.14181 A4 2.14198 -0.00002 0.00000 -0.00018 -0.00018 2.14181 A5 2.14198 -0.00002 0.00000 -0.00018 -0.00018 2.14181 A6 1.99922 0.00004 0.00000 0.00035 0.00035 1.99957 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000454 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-4.166419D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,4) 1.326 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0983 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.5468 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.7253 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.7278 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.7266 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.7267 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5467 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-29-1\Freq\RAM1\ZDO\C2H4\SCAN-USER-1\12-Mar-2013\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq\\Ethene opt imisation\\0,1\C,-1.639583541,-0.7006336509,1.51031965\H,-1.1351918682 ,-1.6763098167,1.51031965\H,-2.736614483,-0.754107039,1.51031965\C,-0. 9778353138,0.4484539173,1.51031965\H,0.1192003366,0.5019045271,1.51031 965\H,-1.4822028506,1.4241385622,1.51031965\\Version=EM64L-G09RevC.01\ State=1-A'\HF=0.0261903\RMSD=3.600e-10\RMSF=3.483e-05\ZeroPoint=0.0510 078\Thermal=0.054062\Dipole=0.0000014,-0.0000007,0.\DipoleDeriv=-0.106 5575,-0.0153119,0.,-0.0153175,-0.1243265,0.,0.,0.,-0.2935699,0.0152128 ,-0.0387767,0.,0.009914,0.1002214,0.,0.,0.,0.1467827,0.0913473,0.05409 11,0.,0.0054026,0.0241033,0.,0.,0.,0.1467872,-0.1065591,-0.0153171,0., -0.015315,-0.1243249,0.,0.,0.,-0.2935699,0.0913433,0.0540891,0.,0.0054 001,0.0240999,0.,0.,0.,0.146785,0.0152143,-0.0387752,0.,0.0099149,0.10 02271,0.,0.,0.,0.1467847\Polar=19.5551127,6.2917808,26.8572302,0.,0.,3 .5807096\HyperPolar=0.000517,-0.0008617,0.0001808,0.000495,0.,0.,0.,-0 .000051,0.0000363,0.\PG=CS [SG(C2H4)]\NImag=0\\0.66510994,0.18524016,0 .88006264,0.,0.,0.13258519,-0.09976806,0.11642136,0.,0.11222443,0.1121 5127,-0.25500846,0.,-0.12501097,0.30003514,0.,0.,-0.04375838,0.,0.,0.0 2323416,-0.31514032,-0.01282951,0.,-0.02062295,0.00750967,0.,0.3612725 7,-0.00855879,-0.03964825,0.,0.02446765,-0.00206589,0.,0.01951180,0.05 099741,0.,0.,-0.04375654,0.,0.,0.00865420,0.,0.,0.02323259,-0.23307347 ,-0.26228734,0.,0.00875979,0.00737799,0.,-0.02588682,-0.03392237,0.,0. 66509920,-0.26228796,-0.53747126,0.,-0.01381626,-0.04129195,0.,-0.0127 2745,-0.00664385,0.,0.18523452,0.88007334,0.,0.,-0.05812966,0.,0.,0.00 652992,0.,0.,0.00652945,0.,0.,0.13258520,-0.02588785,-0.01272769,0.,0. 00043802,-0.00034183,0.,-0.00006051,-0.00112276,0.,-0.31513507,-0.0128 2336,0.,0.36126788,-0.03392229,-0.00664358,0.,-0.00037568,0.00002169,0 .,-0.00112273,-0.00266125,0.,-0.00855289,-0.03964830,0.,0.01950560,0.0 5099790,0.,0.,0.00652953,0.,0.,-0.00461533,0.,0.,0.00995549,0.,0.,-0.0 4375710,0.,0.,0.02323318,0.00875977,-0.01381699,0.,-0.00103126,-0.0016 8613,0.,0.00043803,-0.00037551,0.,-0.09976361,0.11642049,0.,-0.0206224 6,0.02446800,0.,0.11221951,0.00737760,-0.04129108,0.,-0.00168610,-0.00 169051,0.,-0.00034178,0.00002182,0.,0.11215008,-0.25501798,0.,0.007510 03,-0.00206647,0.,-0.12500985,0.30004424,0.,0.,0.00652982,0.,0.,0.0099 5545,0.,0.,-0.00461518,0.,0.,-0.04375786,0.,0.,0.00865423,0.,0.,0.0232 3356\\-0.00004560,-0.00006626,0.,-0.00000774,-0.00004754,0.,-0.0000331 9,-0.00003261,0.,0.00004216,0.00006796,0.,0.00003480,0.00003175,0.,0.0 0000957,0.00004669,0.\\\@ BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 0 minutes 11.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 13:31:04 2013.