Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87383/Gau-21835.inp" -scrdir="/home/scan-user-1/run/87383/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21836. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6457375.cx1b/rwf ------------------------------------------------------------ # opt=tight am1 geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------ 1/7=10,14=-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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,6=9,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,6=9,35=1,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.30081 -0.0813 0. C 0.0251 -0.0813 0. H -1.8944 0.84274 0. H -1.89443 -1.00531 -0.00002 H 0.61869 -1.00534 -0.00002 H 0.61872 0.84271 0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.718 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9988 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0016 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0002 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9998 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 -1.300813 -0.081301 0.000000 2 6 0 0.025103 -0.081301 0.000000 3 1 0 -1.894398 0.842737 0.000000 4 1 0 -1.894429 -1.005315 -0.000022 5 1 0 0.618688 -1.005339 -0.000019 6 1 0 0.618719 0.842713 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 H 2.130353 1.098263 2.513117 3.119474 1.848052 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 0.000000 -0.000001 2 6 0 0.662958 0.000000 -0.000001 3 1 0 -1.256543 -0.924038 -0.000001 4 1 0 -1.256574 0.924014 0.000021 5 1 0 1.256543 0.924038 0.000018 6 1 0 1.256574 -0.924014 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8262404 29.8802187 24.8276164 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1308584372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.261902371785E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-09 -V/T= 1.0037 ********************************************************************** 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 -- -1.21851 -0.80441 -0.58045 -0.52563 -0.43497 Alpha occ. eigenvalues -- -0.38777 Alpha virt. eigenvalues -- 0.05284 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 4.217961 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.217961 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891022 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891017 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891022 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891017 Mulliken charges: 1 1 C -0.217961 2 C -0.217961 3 H 0.108978 4 H 0.108983 5 H 0.108978 6 H 0.108983 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.713085843722D+01 E-N=-3.922103583070D+01 KE=-7.084829836063D+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 -0.000012954 0.000005348 -0.000001905 2 6 0.000012954 -0.000005349 0.000000850 3 1 -0.000009536 0.000013998 0.000000944 4 1 -0.000008180 -0.000015822 0.000000310 5 1 0.000009536 -0.000013997 0.000000217 6 1 0.000008180 0.000015822 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015822 RMS 0.000009447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030669 RMS 0.000012016 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60481 R2 0.00000 0.33875 R3 0.00000 0.00000 0.33875 R4 0.00000 0.00000 0.00000 0.33875 R5 0.00000 0.00000 0.00000 0.00000 0.33875 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 0.03069 D2 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 ITU= 0 Eigenvalues --- 0.03069 0.03069 0.03069 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.60481 RFO step: Lambda= 0.00000000D+00 EMin= 3.06874503D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00003 0.00000 0.00005 0.00005 2.50567 R2 2.07542 0.00002 0.00000 0.00005 0.00005 2.07547 R3 2.07542 0.00002 0.00000 0.00005 0.00005 2.07547 R4 2.07542 0.00002 0.00000 0.00005 0.00005 2.07547 R5 2.07542 0.00002 0.00000 0.00005 0.00005 2.07547 A1 2.14180 0.00000 0.00000 0.00001 0.00001 2.14181 A2 2.14183 0.00000 0.00000 -0.00002 -0.00002 2.14182 A3 1.99956 0.00000 0.00000 0.00001 0.00001 1.99956 A4 2.14180 0.00000 0.00000 0.00001 0.00001 2.14181 A5 2.14183 0.00000 0.00000 -0.00002 -0.00002 2.14182 A6 1.99956 0.00000 0.00000 0.00001 0.00001 1.99956 D1 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D2 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D3 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D4 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 Item Value Threshold Converged? Maximum Force 0.000031 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.000057 0.000060 YES RMS Displacement 0.000037 0.000040 YES Predicted change in Energy=-2.644597D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300826 -0.081295 -0.000009 2 6 0 0.025116 -0.081306 0.000000 3 1 0 -1.894428 0.842763 0.000008 4 1 0 -1.894450 -1.005337 -0.000023 5 1 0 0.618718 -1.005365 -0.000014 6 1 0 0.618740 0.842736 0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325943 0.000000 3 H 1.098293 2.130389 0.000000 4 H 1.098291 2.130392 1.848101 0.000000 5 H 2.130389 1.098293 3.119533 2.513168 0.000000 6 H 2.130392 1.098291 2.513168 3.119535 1.848101 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 -0.662971 0.000000 0.000005 2 6 0 0.662971 0.000000 -0.000004 3 1 0 -1.256582 -0.924053 -0.000011 4 1 0 -1.256587 0.924048 0.000019 5 1 0 1.256582 0.924053 0.000010 6 1 0 1.256587 -0.924048 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8185071 29.8790057 24.8265578 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1305897544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.261902352698E-01 A.U. after 7 cycles NFock= 6 Conv=0.78D-09 -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 0.000010437 0.000001862 0.000000886 2 6 -0.000010437 -0.000001862 0.000000009 3 1 0.000002820 -0.000002912 -0.000000252 4 1 0.000002579 0.000001751 -0.000000427 5 1 -0.000002820 0.000002912 -0.000000021 6 1 -0.000002579 -0.000001751 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010437 RMS 0.000003931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015837 RMS 0.000004516 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.91D-09 DEPred=-2.64D-09 R= 7.22D-01 Trust test= 7.22D-01 RLast= 1.25D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.74688 R2 0.04563 0.34919 R3 0.03888 0.00693 0.34207 R4 0.04563 0.01044 0.00693 0.34919 R5 0.03888 0.00693 0.00332 0.00693 0.34207 A1 0.00372 0.00061 0.00024 0.00061 0.00024 A2 0.00500 0.00381 0.00427 0.00381 0.00427 A3 -0.00872 -0.00442 -0.00452 -0.00442 -0.00452 A4 0.00372 0.00061 0.00024 0.00061 0.00024 A5 0.00500 0.00381 0.00427 0.00381 0.00427 A6 -0.00872 -0.00442 -0.00452 -0.00442 -0.00452 D1 -0.00296 -0.00089 -0.00073 -0.00089 -0.00073 D2 -0.00185 -0.00029 -0.00010 -0.00029 -0.00010 D3 0.00230 0.00082 0.00074 0.00082 0.00074 D4 0.00341 0.00142 0.00137 0.00142 0.00137 A1 A2 A3 A4 A5 A1 0.16002 A2 0.00044 0.15902 A3 -0.00045 0.00054 0.15991 A4 0.00002 0.00044 -0.00045 0.16002 A5 0.00044 -0.00098 0.00054 0.00044 0.15902 A6 -0.00045 0.00054 -0.00009 -0.00045 0.00054 D1 -0.00007 -0.00013 0.00020 -0.00007 -0.00013 D2 -0.00001 -0.00022 0.00023 -0.00001 -0.00022 D3 0.00007 0.00004 -0.00011 0.00007 0.00004 D4 0.00014 -0.00005 -0.00008 0.00014 -0.00005 A6 D1 D2 D3 D4 A6 0.15991 D1 0.00020 0.03075 D2 0.00023 0.00003 0.03069 D3 -0.00011 -0.00005 -0.00004 0.03072 D4 -0.00008 -0.00008 -0.00007 0.00005 0.03074 ITU= 0 0 Eigenvalues --- 0.03063 0.03069 0.03083 0.15593 0.16000 Eigenvalues --- 0.16000 0.16042 0.33622 0.33875 0.33875 Eigenvalues --- 0.35174 0.76555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.78234 0.21766 Iteration 1 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50567 -0.00002 -0.00001 -0.00001 -0.00002 2.50565 R2 2.07547 0.00000 -0.00001 0.00000 -0.00001 2.07546 R3 2.07547 0.00000 -0.00001 0.00001 -0.00001 2.07546 R4 2.07547 0.00000 -0.00001 0.00000 -0.00001 2.07546 R5 2.07547 0.00000 -0.00001 0.00001 -0.00001 2.07546 A1 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A2 2.14182 0.00000 0.00000 -0.00001 -0.00001 2.14181 A3 1.99956 0.00000 0.00000 0.00001 0.00001 1.99957 A4 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A5 2.14182 0.00000 0.00000 -0.00001 -0.00001 2.14181 A6 1.99956 0.00000 0.00000 0.00001 0.00001 1.99957 D1 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D2 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D3 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D4 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000020 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-2.219603D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300821 -0.081294 -0.000005 2 6 0 0.025111 -0.081307 0.000002 3 1 0 -1.894418 0.842763 0.000007 4 1 0 -1.894439 -1.005336 -0.000025 5 1 0 0.618708 -1.005364 -0.000014 6 1 0 0.618729 0.842735 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325933 0.000000 3 H 1.098289 2.130375 0.000000 4 H 1.098288 2.130377 1.848099 0.000000 5 H 2.130375 1.098289 3.119516 2.513148 0.000000 6 H 2.130377 1.098288 2.513148 3.119517 1.848099 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 -0.662966 0.000000 0.000003 2 6 0 0.662966 0.000000 -0.000004 3 1 0 -1.256573 -0.924050 -0.000009 4 1 0 -1.256575 0.924048 0.000023 5 1 0 1.256573 0.924050 0.000012 6 1 0 1.256575 -0.924048 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8187988 29.8794761 24.8268909 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1306567246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.261902350549E-01 A.U. after 7 cycles NFock= 6 Conv=0.23D-09 -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 -0.000002004 0.000000694 -0.000000148 2 6 0.000002004 -0.000000694 -0.000000206 3 1 0.000000327 -0.000000548 0.000000113 4 1 0.000000245 0.000000122 0.000000048 5 1 -0.000000327 0.000000548 0.000000129 6 1 -0.000000245 -0.000000122 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002004 RMS 0.000000747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001432 RMS 0.000000459 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 3 DE= -2.15D-10 DEPred=-2.22D-10 R= 9.68D-01 Trust test= 9.68D-01 RLast= 3.12D-05 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.72608 R2 0.04391 0.35411 R3 0.03412 0.01031 0.34378 R4 0.04391 0.01537 0.01031 0.35411 R5 0.03412 0.01031 0.00503 0.01031 0.34378 A1 0.00221 0.00033 -0.00021 0.00033 -0.00021 A2 0.00737 0.00431 0.00504 0.00431 0.00504 A3 -0.00958 -0.00464 -0.00483 -0.00464 -0.00483 A4 0.00221 0.00033 -0.00021 0.00033 -0.00021 A5 0.00737 0.00431 0.00504 0.00431 0.00504 A6 -0.00958 -0.00464 -0.00483 -0.00464 -0.00483 D1 -0.00144 -0.00024 0.00001 -0.00024 0.00001 D2 -0.00142 -0.00035 -0.00008 -0.00035 -0.00008 D3 0.00246 0.00104 0.00093 0.00104 0.00093 D4 0.00248 0.00093 0.00084 0.00093 0.00084 A1 A2 A3 A4 A5 A1 0.15991 A2 0.00060 0.15877 A3 -0.00051 0.00063 0.15988 A4 -0.00009 0.00060 -0.00051 0.15991 A5 0.00060 -0.00123 0.00063 0.00060 0.15877 A6 -0.00051 0.00063 -0.00012 -0.00051 0.00063 D1 0.00002 -0.00028 0.00025 0.00002 -0.00028 D2 0.00003 -0.00028 0.00025 0.00003 -0.00028 D3 0.00008 0.00003 -0.00011 0.00008 0.00003 D4 0.00008 0.00003 -0.00011 0.00008 0.00003 A6 D1 D2 D3 D4 A6 0.15988 D1 0.00025 0.03069 D2 0.00025 -0.00001 0.03068 D3 -0.00011 -0.00004 -0.00004 0.03073 D4 -0.00011 -0.00005 -0.00004 0.00004 0.03074 ITU= 0 0 0 Eigenvalues --- 0.03062 0.03070 0.03079 0.15490 0.16000 Eigenvalues --- 0.16000 0.16041 0.33599 0.33875 0.33875 Eigenvalues --- 0.36629 0.74397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.85931 0.11105 0.02964 Iteration 1 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50565 0.00000 0.00000 0.00000 0.00000 2.50565 R2 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 R3 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 R4 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 R5 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A1 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A2 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A3 1.99957 0.00000 0.00000 0.00000 0.00000 1.99957 A4 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A5 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A6 1.99957 0.00000 0.00000 0.00000 0.00000 1.99957 D1 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000003 0.000060 YES RMS Displacement 0.000001 0.000040 YES Predicted change in Energy=-4.201681D-12 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) 122.7165 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.7167 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.5668 -DE/DX = 0.0 ! ! A4 A(1,2,5) 122.7165 -DE/DX = 0.0 ! ! A5 A(1,2,6) 122.7167 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.5668 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0002 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0001 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0001 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -180.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300821 -0.081294 -0.000005 2 6 0 0.025111 -0.081307 0.000002 3 1 0 -1.894418 0.842763 0.000007 4 1 0 -1.894439 -1.005336 -0.000025 5 1 0 0.618708 -1.005364 -0.000014 6 1 0 0.618729 0.842735 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325933 0.000000 3 H 1.098289 2.130375 0.000000 4 H 1.098288 2.130377 1.848099 0.000000 5 H 2.130375 1.098289 3.119516 2.513148 0.000000 6 H 2.130377 1.098288 2.513148 3.119517 1.848099 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 -0.662966 0.000000 0.000003 2 6 0 0.662966 0.000000 -0.000004 3 1 0 -1.256573 -0.924050 -0.000009 4 1 0 -1.256575 0.924048 0.000023 5 1 0 1.256573 0.924050 0.000012 6 1 0 1.256575 -0.924048 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8187988 29.8794761 24.8268909 ********************************************************************** 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 -0.52562 -0.43496 Alpha occ. eigenvalues -- -0.38777 Alpha virt. eigenvalues -- 0.05284 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 4.217967 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.217967 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891017 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891016 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891017 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891016 Mulliken charges: 1 1 C -0.217967 2 C -0.217967 3 H 0.108983 4 H 0.108984 5 H 0.108983 6 H 0.108984 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.713065672459D+01 E-N=-3.922077516618D+01 KE=-7.084780613472D+00 1\1\GINC-CX1-15-34-1\FOpt\RAM1\ZDO\C2H4\SCAN-USER-1\05-Feb-2014\0\\# o pt=tight am1 geom=connectivity int=ultrafine scf=conver=9\\Title Card Required\\0,1\C,-1.3008213104,-0.0812941206,-0.0000050885\C,0.02511131 04,-0.0813074994,0.0000017671\H,-1.8944183871,0.8427625192,0.000006894 \H,-1.8944393881,-1.0053363149,-0.0000254248\H,0.618708387,-1.00536413 92,-0.0000139153\H,0.6187293881,0.8427346949,0.0000207675\\Version=ES6 4L-G09RevD.01\State=1-A\HF=0.0261902\RMSD=2.274e-10\RMSF=7.475e-07\Dip ole=0.,0.,-0.0000014\PG=C01 [X(C2H4)]\\@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 0 minutes 14.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 5 09:25:47 2014.