Entering Link 1 = C:\G09W\l1.exe PID= 1944. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 17-Mar-2013 ****************************************** %chk=F:\3rdyearcomplab\Module3\dielsalder\butadiene\eth_opt_631g.chk ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=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; ------------ ethlyene opt ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.56295 0.47149 0.00977 C 0.76297 0.47149 0.00977 H -1.15653 1.39553 0.00977 H -1.15656 -0.45253 0.00975 H 1.35656 -0.45255 0.00975 H 1.35659 1.3955 0.0098 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-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562946 0.471489 0.009773 2 6 0 0.762970 0.471489 0.009773 3 1 0 -1.156531 1.395527 0.009773 4 1 0 -1.156562 -0.452525 0.009751 5 1 0 1.356555 -0.452549 0.009754 6 1 0 1.356586 1.395503 0.009799 --------------------------------------------------------------------- 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: 6-31G (6D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 60 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2263272448 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=990134. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5715394748 A.U. after 9 cycles Convg = 0.4094D-08 -V/T = 2.0068 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18261 -10.18176 -0.75945 -0.57692 -0.46360 Alpha occ. eigenvalues -- -0.42365 -0.34841 -0.27025 Alpha virt. eigenvalues -- 0.01834 0.12112 0.13469 0.15186 0.24242 Alpha virt. eigenvalues -- 0.33579 0.49249 0.55263 0.58443 0.63583 Alpha virt. eigenvalues -- 0.69820 0.73485 0.86153 0.90283 0.95252 Alpha virt. eigenvalues -- 0.95396 1.13972 1.23441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923703 0.651912 0.377488 0.377488 -0.036642 -0.036640 2 C 0.651912 4.923703 -0.036642 -0.036640 0.377488 0.377488 3 H 0.377488 -0.036642 0.576410 -0.042362 0.004746 -0.008292 4 H 0.377488 -0.036640 -0.042362 0.576405 -0.008292 0.004746 5 H -0.036642 0.377488 0.004746 -0.008292 0.576410 -0.042362 6 H -0.036640 0.377488 -0.008292 0.004746 -0.042362 0.576405 Mulliken atomic charges: 1 1 C -0.257308 2 C -0.257308 3 H 0.128653 4 H 0.128656 5 H 0.128653 6 H 0.128656 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 82.8776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0050 YY= -12.2743 ZZ= -15.1209 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1284 YY= 0.8591 ZZ= -1.9875 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.0021 YYYY= -26.6957 ZZZZ= -15.6280 XXXY= -0.0003 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -13.4744 XXZZ= -14.7995 YYZZ= -7.5860 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.322632724479D+01 E-N=-2.480696042582D+02 KE= 7.804332166368D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020664886 0.000006643 -0.000001829 2 6 0.020664886 -0.000006643 0.000000812 3 1 0.005336697 -0.005179580 0.000001047 4 1 0.005338330 0.005177045 0.000000220 5 1 -0.005336697 0.005179580 0.000000475 6 1 -0.005338330 -0.005177045 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.020664886 RMS 0.007729061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009989859 RMS 0.004661924 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 0.60481 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=-8.84570702D-04 EMin= 3.06874503D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01012561 RMS(Int)= 0.00007259 Iteration 2 RMS(Cart)= 0.00008447 RMS(Int)= 0.00000000 Iteration 3 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 0.00999 0.00000 0.01649 0.01649 2.52211 R2 2.07542 -0.00724 0.00000 -0.02132 -0.02132 2.05410 R3 2.07542 -0.00724 0.00000 -0.02132 -0.02132 2.05410 R4 2.07542 -0.00724 0.00000 -0.02132 -0.02132 2.05410 R5 2.07542 -0.00724 0.00000 -0.02132 -0.02132 2.05410 A1 2.14180 -0.00117 0.00000 -0.00726 -0.00726 2.13454 A2 2.14183 -0.00117 0.00000 -0.00729 -0.00729 2.13454 A3 1.99956 0.00234 0.00000 0.01455 0.01455 2.01411 A4 2.14180 -0.00117 0.00000 -0.00726 -0.00726 2.13454 A5 2.14183 -0.00117 0.00000 -0.00729 -0.00729 2.13454 A6 1.99956 0.00234 0.00000 0.01455 0.01455 2.01411 D1 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D2 0.00003 0.00000 0.00000 -0.00003 -0.00003 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 0.009990 0.000450 NO RMS Force 0.004662 0.000300 NO Maximum Displacement 0.015890 0.001800 NO RMS Displacement 0.010124 0.001200 NO Predicted change in Energy=-4.434942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567310 0.471495 0.009765 2 6 0 0.767334 0.471482 0.009773 3 1 0 -1.148133 1.390286 0.009782 4 1 0 -1.148153 -0.447280 0.009748 5 1 0 1.348157 -0.447308 0.009761 6 1 0 1.348178 1.390258 0.009793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334644 0.000000 3 H 1.086982 2.124432 0.000000 4 H 1.086981 2.124433 1.837566 0.000000 5 H 2.124432 1.086982 3.099712 2.496310 0.000000 6 H 2.124433 1.086981 2.496310 3.099712 1.837566 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 -0.667322 0.000000 0.000004 2 6 0 0.667322 0.000000 -0.000003 3 1 0 -1.248154 -0.918784 -0.000012 4 1 0 -1.248156 0.918782 0.000022 5 1 0 1.248154 0.918784 0.000009 6 1 0 1.248156 -0.918782 -0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 148.5067795 29.7842889 24.8086955 Standard basis: 6-31G (6D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 60 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2772612735 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=990134. SCF Done: E(RB3LYP) = -78.5720150160 A.U. after 7 cycles Convg = 0.7589D-09 -V/T = 2.0063 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 -0.001987674 0.000001265 0.000000401 2 6 0.001987678 -0.000001265 0.000000091 3 1 0.000781782 0.000529689 -0.000000179 4 1 0.000781487 -0.000530581 -0.000000149 5 1 -0.000781784 -0.000529687 -0.000000118 6 1 -0.000781489 0.000530579 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987678 RMS 0.000798252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001292665 RMS 0.000588601 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 Update second derivatives using D2CorX and points 1 2 DE= -4.76D-04 DEPred=-4.43D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 5.22D-02 DXNew= 5.0454D-01 1.5662D-01 Trust test= 1.07D+00 RLast= 5.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60309 R2 -0.00277 0.34380 R3 -0.00278 0.00506 0.34382 R4 -0.00277 0.00505 0.00506 0.34380 R5 -0.00278 0.00506 0.00507 0.00506 0.34382 A1 0.00707 -0.00490 -0.00490 -0.00490 -0.00490 A2 0.00708 -0.00490 -0.00490 -0.00490 -0.00490 A3 -0.01415 0.00981 0.00981 0.00981 0.00981 A4 0.00707 -0.00490 -0.00490 -0.00490 -0.00490 A5 0.00708 -0.00490 -0.00490 -0.00490 -0.00490 A6 -0.01415 0.00981 0.00981 0.00981 0.00981 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 0.15880 A2 -0.00120 0.15879 A3 0.00240 0.00241 0.15519 A4 -0.00120 -0.00120 0.00240 0.15880 A5 -0.00120 -0.00121 0.00241 -0.00120 0.15879 A6 0.00240 0.00241 -0.00481 0.00240 0.00241 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 0.15519 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= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03069 0.03069 0.03069 0.13912 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.33875 Eigenvalues --- 0.36392 0.60462 RFO step: Lambda=-3.13551148D-05 EMin= 3.06874501D-02 Quartic linear search produced a step of 0.07224. Iteration 1 RMS(Cart)= 0.00456005 RMS(Int)= 0.00001111 Iteration 2 RMS(Cart)= 0.00001111 RMS(Int)= 0.00000000 Iteration 3 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 2.52211 0.00042 0.00119 0.00013 0.00132 2.52343 R2 2.05410 0.00003 -0.00154 0.00091 -0.00063 2.05347 R3 2.05410 0.00003 -0.00154 0.00092 -0.00062 2.05347 R4 2.05410 0.00003 -0.00154 0.00091 -0.00063 2.05347 R5 2.05410 0.00003 -0.00154 0.00092 -0.00062 2.05347 A1 2.13454 -0.00065 -0.00052 -0.00404 -0.00456 2.12998 A2 2.13454 -0.00065 -0.00053 -0.00404 -0.00457 2.12998 A3 2.01411 0.00129 0.00105 0.00808 0.00913 2.02323 A4 2.13454 -0.00065 -0.00052 -0.00404 -0.00456 2.12998 A5 2.13454 -0.00065 -0.00053 -0.00404 -0.00457 2.12998 A6 2.01411 0.00129 0.00105 0.00808 0.00913 2.02323 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.001293 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.007605 0.001800 NO RMS Displacement 0.004559 0.001200 NO Predicted change in Energy=-1.805685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567659 0.471496 0.009768 2 6 0 0.767684 0.471481 0.009774 3 1 0 -1.144108 1.392646 0.009780 4 1 0 -1.144129 -0.449641 0.009747 5 1 0 1.344133 -0.449669 0.009760 6 1 0 1.344153 1.392619 0.009793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335343 0.000000 3 H 1.086651 2.122144 0.000000 4 H 1.086651 2.122144 1.842287 0.000000 5 H 2.122144 1.086651 3.096041 2.488262 0.000000 6 H 2.122144 1.086651 2.488262 3.096041 1.842287 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 -0.667672 0.000000 0.000003 2 6 0 0.667672 0.000000 -0.000004 3 1 0 -1.244131 -0.921144 -0.000009 4 1 0 -1.244131 0.921144 0.000024 5 1 0 1.244131 0.921144 0.000011 6 1 0 1.244131 -0.921144 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 147.7465156 29.8356843 24.8229744 Standard basis: 6-31G (6D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 60 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2800859044 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=990134. SCF Done: E(RB3LYP) = -78.5720362625 A.U. after 6 cycles Convg = 0.4999D-08 -V/T = 2.0063 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 -0.000368901 -0.000000127 -0.000000184 2 6 0.000368916 0.000000127 -0.000000139 3 1 0.000068195 0.000229032 0.000000087 4 1 0.000068183 -0.000228968 0.000000085 5 1 -0.000068202 -0.000229026 0.000000065 6 1 -0.000068191 0.000228962 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368916 RMS 0.000166758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000245443 RMS 0.000149349 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.12D-05 DEPred=-1.81D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 1.59D-02 DXNew= 5.0454D-01 4.7735D-02 Trust test= 1.18D+00 RLast= 1.59D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59715 R2 -0.00476 0.34710 R3 -0.00477 0.00835 0.34710 R4 -0.00476 0.00835 0.00835 0.34710 R5 -0.00477 0.00835 0.00835 0.00835 0.34710 A1 0.01112 -0.00203 -0.00203 -0.00203 -0.00203 A2 0.01113 -0.00203 -0.00203 -0.00203 -0.00203 A3 -0.02225 0.00406 0.00406 0.00406 0.00406 A4 0.01112 -0.00203 -0.00203 -0.00203 -0.00203 A5 0.01113 -0.00203 -0.00203 -0.00203 -0.00203 A6 -0.02225 0.00406 0.00406 0.00406 0.00406 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 0.15659 A2 -0.00341 0.15659 A3 0.00682 0.00682 0.14636 A4 -0.00341 -0.00341 0.00682 0.15659 A5 -0.00341 -0.00341 0.00682 -0.00341 0.15659 A6 0.00682 0.00682 -0.01364 0.00682 0.00682 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 0.14636 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= 1 1 0 Eigenvalues --- 0.03069 0.03069 0.03069 0.11531 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.33875 Eigenvalues --- 0.37234 0.60073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.72867550D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22681 -0.22681 Iteration 1 RMS(Cart)= 0.00103412 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52343 0.00023 0.00030 0.00034 0.00064 2.52407 R2 2.05347 0.00016 -0.00014 0.00050 0.00036 2.05384 R3 2.05347 0.00016 -0.00014 0.00050 0.00036 2.05384 R4 2.05347 0.00016 -0.00014 0.00050 0.00036 2.05384 R5 2.05347 0.00016 -0.00014 0.00050 0.00036 2.05384 A1 2.12998 -0.00012 -0.00103 -0.00003 -0.00107 2.12891 A2 2.12998 -0.00012 -0.00104 -0.00003 -0.00107 2.12891 A3 2.02323 0.00025 0.00207 0.00006 0.00213 2.02536 A4 2.12998 -0.00012 -0.00103 -0.00003 -0.00107 2.12891 A5 2.12998 -0.00012 -0.00104 -0.00003 -0.00107 2.12891 A6 2.02323 0.00025 0.00207 0.00006 0.00213 2.02536 D1 -3.14159 0.00000 0.00000 -0.00001 -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 0.00001 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.001468 0.001800 YES RMS Displacement 0.001034 0.001200 YES Predicted change in Energy=-9.735434D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0867 -DE/DX = 0.0002 ! ! R4 R(2,5) 1.0867 -DE/DX = 0.0002 ! ! R5 R(2,6) 1.0867 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 122.0387 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 122.0387 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 115.9227 -DE/DX = 0.0002 ! ! A4 A(1,2,5) 122.0387 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 122.0387 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 115.9227 -DE/DX = 0.0002 ! ! D1 D(3,1,2,5) 180.0002 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -180.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567659 0.471496 0.009768 2 6 0 0.767684 0.471481 0.009774 3 1 0 -1.144108 1.392646 0.009780 4 1 0 -1.144129 -0.449641 0.009747 5 1 0 1.344133 -0.449669 0.009760 6 1 0 1.344153 1.392619 0.009793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335343 0.000000 3 H 1.086651 2.122144 0.000000 4 H 1.086651 2.122144 1.842287 0.000000 5 H 2.122144 1.086651 3.096041 2.488262 0.000000 6 H 2.122144 1.086651 2.488262 3.096041 1.842287 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 -0.667672 0.000000 0.000003 2 6 0 0.667672 0.000000 -0.000004 3 1 0 -1.244131 -0.921144 -0.000009 4 1 0 -1.244131 0.921144 0.000024 5 1 0 1.244131 0.921144 0.000011 6 1 0 1.244131 -0.921144 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 147.7465156 29.8356843 24.8229744 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18087 -10.18009 -0.75860 -0.57951 -0.46710 Alpha occ. eigenvalues -- -0.42068 -0.35311 -0.26829 Alpha virt. eigenvalues -- 0.01658 0.12242 0.14037 0.15635 0.24328 Alpha virt. eigenvalues -- 0.33152 0.49472 0.55429 0.58399 0.63564 Alpha virt. eigenvalues -- 0.69461 0.72823 0.86884 0.91330 0.96106 Alpha virt. eigenvalues -- 0.96297 1.13349 1.24735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922721 0.650001 0.379126 0.379126 -0.036993 -0.036993 2 C 0.650001 4.922721 -0.036993 -0.036993 0.379126 0.379126 3 H 0.379126 -0.036993 0.574983 -0.042033 0.004884 -0.008460 4 H 0.379126 -0.036993 -0.042033 0.574983 -0.008460 0.004884 5 H -0.036993 0.379126 0.004884 -0.008460 0.574983 -0.042033 6 H -0.036993 0.379126 -0.008460 0.004884 -0.042033 0.574983 Mulliken atomic charges: 1 1 C -0.256988 2 C -0.256987 3 H 0.128494 4 H 0.128494 5 H 0.128494 6 H 0.128494 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 82.5857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0445 YY= -12.2029 ZZ= -15.0979 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0706 YY= 0.9122 ZZ= -1.9828 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.8361 YYYY= -26.3036 ZZZZ= -15.6208 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -13.4166 XXZZ= -14.7035 YYZZ= -7.5158 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.328008590441D+01 E-N=-2.482044871170D+02 KE= 7.807917432966D+01 1|1|UNPC-CHWS-LAP62|FOpt|RB3LYP|6-31G|C2H4|HL1910|17-Mar-2013|0||# opt b3lyp/6-31g geom=connectivity||ethlyene opt||0,1|C,-0.5676592607,0.47 14963556,0.0097678395|C,0.7676839039,0.4714813244,0.0097744858|H,-1.14 41084774,1.3926463801,0.0097803006|H,-1.1441287339,-0.4496411095,0.009 7467927|H,1.3441331158,-0.4496686985,0.0097595193|H,1.3441533724,1.392 6187879,0.0097928022||Version=EM64W-G09RevC.01|State=1-A|HF=-78.572036 3|RMSD=4.999e-009|RMSF=1.668e-004|Dipole=0.0000003,0.,-0.0000015|Quadr upole=0.7959753,0.6781691,-1.4741444,-0.0000021,0.0000116,0.000039|PG= C01 [X(C2H4)]||@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 17 05:55:10 2013.