Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4116. 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. 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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 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: EM64W-G09RevD.01 13-Apr-2013 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1-1 alkene.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; ------------ 3-1-1 alkene ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.225 -1.05619 0. H -1.68979 -1.98271 0. H -3.295 -1.05644 0. C -1.54767 0.1176 0. H -2.08288 1.04413 0. H -0.47767 0.11785 0. 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 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) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 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 -2.225003 -1.056190 0.000000 2 1 0 -1.689791 -1.982715 0.000000 3 1 0 -3.295003 -1.056435 0.000000 4 6 0 -1.547672 0.117603 0.000000 5 1 0 -2.082884 1.044127 0.000000 6 1 0 -0.477672 0.117848 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 H 2.105120 2.425200 3.052261 1.070000 1.853294 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.677600 2 1 0 0.000000 0.926647 1.212600 3 1 0 0.000000 -0.926647 1.212600 4 6 0 0.000000 0.000000 -0.677600 5 1 0 0.000000 -0.926647 -1.212600 6 1 0 0.000000 0.926647 -1.212600 --------------------------------------------------------------------- Rotational constants (GHZ): 145.9967673 29.8211115 24.7630440 Standard basis: 3-21G (6D, 7F) There are 7 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 2 symmetry adapted cartesian basis functions of B3U symmetry. There are 7 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 2 symmetry adapted basis functions of B3U symmetry. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3138807213 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 26 RedAO= T EigKep= 2.40D-02 NBF= 7 0 2 4 0 7 4 2 NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 7 0 2 4 0 7 4 2 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B1U) (AG) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=891421. 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. SCF Done: E(RHF) = -77.5984942012 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1U) (AG) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B3U) (B2G) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17041 -11.17032 -1.02779 -0.78953 -0.65007 Alpha occ. eigenvalues -- -0.57489 -0.51109 -0.36988 Alpha virt. eigenvalues -- 0.17735 0.29381 0.31936 0.34470 0.43493 Alpha virt. eigenvalues -- 0.52497 0.88461 0.93099 0.99708 1.07524 Alpha virt. eigenvalues -- 1.08852 1.12132 1.32661 1.36814 1.39373 Alpha virt. eigenvalues -- 1.67002 1.67158 1.95725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217455 0.393038 0.393038 0.525375 -0.049048 -0.049048 2 H 0.393038 0.459284 -0.019171 -0.049048 0.002102 -0.001608 3 H 0.393038 -0.019171 0.459284 -0.049048 -0.001608 0.002102 4 C 0.525375 -0.049048 -0.049048 5.217455 0.393038 0.393038 5 H -0.049048 0.002102 -0.001608 0.393038 0.459284 -0.019171 6 H -0.049048 -0.001608 0.002102 0.393038 -0.019171 0.459284 Mulliken charges: 1 1 C -0.430808 2 H 0.215404 3 H 0.215404 4 C -0.430808 5 H 0.215404 6 H 0.215404 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Electronic spatial extent (au): = 82.8006 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= -15.7402 YY= -12.1549 ZZ= -12.2623 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3544 YY= 1.2309 ZZ= 1.1235 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 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= -16.5503 YYYY= -24.6461 ZZZZ= -66.1535 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5472 XXZZ= -14.8501 YYZZ= -12.4101 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.331388072132D+01 E-N=-2.466288345877D+02 KE= 7.733202945789D+01 Symmetry AG KE= 3.722279396783D+01 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 5.627736540265D-33 Symmetry B3G KE= 2.093869358457D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 3.425179303668D+01 Symmetry B2U KE= 1.843362923898D+00 Symmetry B3U KE= 1.920210171030D+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 0.027806923 0.048188507 0.000000000 2 1 -0.003456171 -0.004006108 0.000000000 3 1 -0.001739015 -0.004996984 0.000000000 4 6 -0.027806923 -0.048188507 0.000000000 5 1 0.003456171 0.004006108 0.000000000 6 1 0.001739015 0.004996984 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.048188507 RMS 0.018712281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045241435 RMS 0.012096825 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=-4.62190939D-03 EMin= 2.68137377D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01755075 RMS(Int)= 0.00022241 Iteration 2 RMS(Cart)= 0.00022403 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.76D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00174 0.00000 0.00462 0.00462 2.02662 R2 2.02201 0.00174 0.00000 0.00462 0.00462 2.02662 R3 2.56096 -0.04524 0.00000 -0.08318 -0.08318 2.47778 R4 2.02201 0.00174 0.00000 0.00462 0.00462 2.02662 R5 2.02201 0.00174 0.00000 0.00462 0.00462 2.02662 A1 2.09440 -0.00674 0.00000 -0.04091 -0.04091 2.05348 A2 2.09440 0.00337 0.00000 0.02046 0.02046 2.11485 A3 2.09440 0.00337 0.00000 0.02046 0.02046 2.11485 A4 2.09440 0.00337 0.00000 0.02046 0.02046 2.11485 A5 2.09440 0.00337 0.00000 0.02046 0.02046 2.11485 A6 2.09440 -0.00674 0.00000 -0.04091 -0.04091 2.05348 D1 3.14159 0.00000 0.00000 0.00000 0.00000 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 0.045241 0.000450 NO RMS Force 0.012097 0.000300 NO Maximum Displacement 0.036021 0.001800 NO RMS Displacement 0.017663 0.001200 NO Predicted change in Energy=-2.338741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214004 -1.037128 0.000000 2 1 0 -1.696678 -1.976547 0.000000 3 1 0 -3.286217 -1.059312 0.000000 4 6 0 -1.558671 0.098541 0.000000 5 1 0 -2.075998 1.037960 0.000000 6 1 0 -0.486458 0.120725 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072443 0.000000 3 H 1.072443 1.835200 0.000000 4 C 1.311185 2.079673 2.079673 0.000000 5 H 2.079673 3.038279 2.421401 1.072443 0.000000 6 H 2.079673 2.421401 3.038279 1.072443 1.835200 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.655592 2 1 0 0.000000 0.917600 1.210700 3 1 0 0.000000 -0.917600 1.210700 4 6 0 0.000000 0.000000 -0.655592 5 1 0 0.000000 -0.917600 -1.210700 6 1 0 0.000000 0.917600 -1.210700 --------------------------------------------------------------------- Rotational constants (GHZ): 148.8899785 31.1495236 25.7601906 Standard basis: 3-21G (6D, 7F) There are 7 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 2 symmetry adapted cartesian basis functions of B3U symmetry. There are 7 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 2 symmetry adapted basis functions of B3U symmetry. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.8404639466 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 26 RedAO= T EigKep= 2.09D-02 NBF= 7 0 2 4 0 7 4 2 NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 7 0 2 4 0 7 4 2 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1-1 alkene.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 (B1U) (AG) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (AG) (AG) (AG) (AG) (B2G) (B2G) (B3G) (B3G) (B3G) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B3U) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=891421. 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. SCF Done: E(RHF) = -77.6008185401 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0019 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 -0.001068547 -0.001851757 0.000000000 2 1 -0.001995781 -0.001952329 0.000000000 3 1 -0.000691636 -0.002704879 0.000000000 4 6 0.001068547 0.001851757 0.000000000 5 1 0.001995781 0.001952329 0.000000000 6 1 0.000691636 0.002704879 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002704879 RMS 0.001496672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007514911 RMS 0.002560406 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= -2.32D-03 DEPred=-2.34D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 5.0454D-01 3.2898D-01 Trust test= 9.94D-01 RLast= 1.10D-01 DXMaxT set to 3.29D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37186 R2 -0.00044 0.37186 R3 0.00594 0.00594 0.68005 R4 -0.00044 -0.00044 0.00594 0.37186 R5 -0.00044 -0.00044 0.00594 -0.00044 0.37186 A1 0.00182 0.00182 -0.03013 0.00182 0.00182 A2 -0.00091 -0.00091 0.01507 -0.00091 -0.00091 A3 -0.00091 -0.00091 0.01507 -0.00091 -0.00091 A4 -0.00091 -0.00091 0.01507 -0.00091 -0.00091 A5 -0.00091 -0.00091 0.01507 -0.00091 -0.00091 A6 0.00182 0.00182 -0.03013 0.00182 0.00182 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 0.15262 A2 0.00369 0.15816 A3 0.00369 -0.00184 0.15816 A4 0.00369 -0.00184 -0.00184 0.15816 A5 0.00369 -0.00184 -0.00184 -0.00184 0.15816 A6 -0.00738 0.00369 0.00369 0.00369 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 0.15262 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 0.13266 0.16000 Eigenvalues --- 0.16000 0.16000 0.37037 0.37230 0.37230 Eigenvalues --- 0.37230 0.68543 RFO step: Lambda=-3.36834747D-04 EMin= 2.68137377D-02 Quartic linear search produced a step of -0.03084. Iteration 1 RMS(Cart)= 0.01506176 RMS(Int)= 0.00008419 Iteration 2 RMS(Cart)= 0.00008459 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.09D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02662 0.00075 -0.00014 0.00243 0.00229 2.02891 R2 2.02662 0.00075 -0.00014 0.00243 0.00229 2.02891 R3 2.47778 0.00751 0.00257 0.00487 0.00744 2.48522 R4 2.02662 0.00075 -0.00014 0.00243 0.00229 2.02891 R5 2.02662 0.00075 -0.00014 0.00243 0.00229 2.02891 A1 2.05348 -0.00363 0.00126 -0.02649 -0.02522 2.02826 A2 2.11485 0.00182 -0.00063 0.01324 0.01261 2.12746 A3 2.11485 0.00182 -0.00063 0.01324 0.01261 2.12746 A4 2.11485 0.00182 -0.00063 0.01324 0.01261 2.12746 A5 2.11485 0.00182 -0.00063 0.01324 0.01261 2.12746 A6 2.05348 -0.00363 0.00126 -0.02649 -0.02522 2.02826 D1 3.14159 0.00000 0.00000 0.00000 0.00000 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 0.007515 0.000450 NO RMS Force 0.002560 0.000300 NO Maximum Displacement 0.028847 0.001800 NO RMS Displacement 0.015064 0.001200 NO Predicted change in Energy=-1.673830D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214987 -1.038833 0.000000 2 1 0 -1.708980 -1.985768 0.000000 3 1 0 -3.288045 -1.074577 0.000000 4 6 0 -1.557688 0.100245 0.000000 5 1 0 -2.063695 1.047181 0.000000 6 1 0 -0.484631 0.135990 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073653 0.000000 3 H 1.073653 1.823106 0.000000 4 C 1.315120 2.091493 2.091493 0.000000 5 H 2.091493 3.053621 2.449671 1.073653 0.000000 6 H 2.091493 2.449671 3.053621 1.073653 1.823106 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.657560 2 1 0 0.000000 0.911553 1.224835 3 1 0 0.000000 -0.911553 1.224835 4 6 0 0.000000 0.000000 -0.657560 5 1 0 0.000000 -0.911553 -1.224835 6 1 0 0.000000 0.911553 -1.224835 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8718954 30.7687184 25.5567011 Standard basis: 3-21G (6D, 7F) There are 7 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 2 symmetry adapted cartesian basis functions of B3U symmetry. There are 7 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 2 symmetry adapted basis functions of B3U symmetry. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.7461631696 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 26 RedAO= T EigKep= 2.14D-02 NBF= 7 0 2 4 0 7 4 2 NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 7 0 2 4 0 7 4 2 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1-1 alkene.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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (AG) (AG) (AG) (AG) (B2G) (B2G) (B3G) (B3G) (B3G) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B3U) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=891421. 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. SCF Done: E(RHF) = -77.6009881354 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0023 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 0.000137269 0.000237882 0.000000000 2 1 -0.000037089 -0.000003113 0.000000000 3 1 0.000015864 -0.000033669 0.000000000 4 6 -0.000137269 -0.000237882 0.000000000 5 1 0.000037089 0.000003113 0.000000000 6 1 -0.000015864 0.000033669 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237882 RMS 0.000093215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232180 RMS 0.000063868 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= -1.70D-04 DEPred=-1.67D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 5.5328D-01 1.3366D-01 Trust test= 1.01D+00 RLast= 4.46D-02 DXMaxT set to 3.29D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37194 R2 -0.00036 0.37194 R3 0.00697 0.00697 0.69373 R4 -0.00036 -0.00036 0.00697 0.37194 R5 -0.00036 -0.00036 0.00697 -0.00036 0.37194 A1 0.00181 0.00181 -0.03336 0.00181 0.00181 A2 -0.00091 -0.00091 0.01668 -0.00091 -0.00091 A3 -0.00091 -0.00091 0.01668 -0.00091 -0.00091 A4 -0.00091 -0.00091 0.01668 -0.00091 -0.00091 A5 -0.00091 -0.00091 0.01668 -0.00091 -0.00091 A6 0.00181 0.00181 -0.03336 0.00181 0.00181 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 0.15102 A2 0.00449 0.15776 A3 0.00449 -0.00224 0.15776 A4 0.00449 -0.00224 -0.00224 0.15776 A5 0.00449 -0.00224 -0.00224 -0.00224 0.15776 A6 -0.00898 0.00449 0.00449 0.00449 0.00449 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 0.15102 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 0.12694 0.16000 Eigenvalues --- 0.16000 0.16000 0.37055 0.37230 0.37230 Eigenvalues --- 0.37230 0.70016 RFO step: Lambda=-1.47819357D-07 EMin= 2.68137377D-02 Quartic linear search produced a step of 0.00488. Iteration 1 RMS(Cart)= 0.00017687 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.60D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02891 -0.00001 0.00001 -0.00004 -0.00003 2.02888 R2 2.02891 -0.00001 0.00001 -0.00004 -0.00003 2.02888 R3 2.48522 -0.00023 0.00004 -0.00043 -0.00040 2.48482 R4 2.02891 -0.00001 0.00001 -0.00004 -0.00003 2.02888 R5 2.02891 -0.00001 0.00001 -0.00004 -0.00003 2.02888 A1 2.02826 -0.00005 -0.00012 -0.00032 -0.00045 2.02781 A2 2.12746 0.00002 0.00006 0.00016 0.00022 2.12769 A3 2.12746 0.00002 0.00006 0.00016 0.00022 2.12769 A4 2.12746 0.00002 0.00006 0.00016 0.00022 2.12769 A5 2.12746 0.00002 0.00006 0.00016 0.00022 2.12769 A6 2.02826 -0.00005 -0.00012 -0.00032 -0.00045 2.02781 D1 3.14159 0.00000 0.00000 0.00000 0.00000 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 0.000232 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000312 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-7.786643D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0737 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0737 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3151 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0737 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0737 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2105 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8947 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8947 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.8947 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.8947 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.2105 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214987 -1.038833 0.000000 2 1 0 -1.708980 -1.985768 0.000000 3 1 0 -3.288045 -1.074577 0.000000 4 6 0 -1.557688 0.100245 0.000000 5 1 0 -2.063695 1.047181 0.000000 6 1 0 -0.484631 0.135990 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073653 0.000000 3 H 1.073653 1.823106 0.000000 4 C 1.315120 2.091493 2.091493 0.000000 5 H 2.091493 3.053621 2.449671 1.073653 0.000000 6 H 2.091493 2.449671 3.053621 1.073653 1.823106 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.657560 2 1 0 0.000000 0.911553 1.224835 3 1 0 0.000000 -0.911553 1.224835 4 6 0 0.000000 0.000000 -0.657560 5 1 0 0.000000 -0.911553 -1.224835 6 1 0 0.000000 0.911553 -1.224835 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8718954 30.7687184 25.5567011 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B3U) (B2G) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.16617 -11.16596 -1.03824 -0.78874 -0.64673 Alpha occ. eigenvalues -- -0.59075 -0.49901 -0.37968 Alpha virt. eigenvalues -- 0.18661 0.29870 0.31321 0.34375 0.43941 Alpha virt. eigenvalues -- 0.54525 0.87026 0.92611 0.99043 1.08020 Alpha virt. eigenvalues -- 1.11679 1.12826 1.32602 1.35646 1.41167 Alpha virt. eigenvalues -- 1.64662 1.66291 1.97406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203660 0.394516 0.394516 0.531132 -0.049223 -0.049223 2 H 0.394516 0.464451 -0.022375 -0.049223 0.002234 -0.002291 3 H 0.394516 -0.022375 0.464451 -0.049223 -0.002291 0.002234 4 C 0.531132 -0.049223 -0.049223 5.203660 0.394516 0.394516 5 H -0.049223 0.002234 -0.002291 0.394516 0.464451 -0.022375 6 H -0.049223 -0.002291 0.002234 0.394516 -0.022375 0.464451 Mulliken charges: 1 1 C -0.425378 2 H 0.212689 3 H 0.212689 4 C -0.425378 5 H 0.212689 6 H 0.212689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Electronic spatial extent (au): = 81.6017 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= -15.6237 YY= -12.3254 ZZ= -12.0980 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2746 YY= 1.0236 ZZ= 1.2510 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 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= -16.3229 YYYY= -24.7639 ZZZZ= -64.1393 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4693 XXZZ= -14.5579 YYZZ= -12.2761 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.374616316963D+01 E-N=-2.475703187355D+02 KE= 7.742659460252D+01 Symmetry AG KE= 3.733082293729D+01 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 5.552659188037D-33 Symmetry B3G KE= 2.080310998432D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 3.422151717157D+01 Symmetry B2U KE= 1.847037859397D+00 Symmetry B3U KE= 1.946905635820D+00 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RHF|3-21G|C2H4|CYK13|15-Oct-2015|0 ||# opt freq hf/3-21g geom=connectivity integral=grid=ultrafine||3-1-1 alkene||0,1|C,-2.2149870356,-1.0388327419,0.|H,-1.7089797595,-1.98576 81291,0.|H,-3.2880445029,-1.0745771529,0.|C,-1.5576880044,0.1002454019 ,0.|H,-2.0636952805,1.0471807891,0.|H,-0.4846305371,0.1359898129,0.||V ersion=EM64W-G09RevD.01|State=1-AG|HF=-77.6009881|RMSD=2.667e-009|RMSF =9.321e-005|Dipole=0.,0.,0.|Quadrupole=0.8032648,0.8878594,-1.6911242, 0.0731835,0.,0.|PG=D02H [C2"(C1.C1),SG(H4)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:55:11 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1-1 alkene.chk" ------------ 3-1-1 alkene ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2149870356,-1.0388327419,0. H,0,-1.7089797595,-1.9857681291,0. H,0,-3.2880445029,-1.0745771529,0. C,0,-1.5576880044,0.1002454019,0. H,0,-2.0636952805,1.0471807891,0. H,0,-0.4846305371,0.1359898129,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0737 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0737 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3151 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0737 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0737 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.2105 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8947 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8947 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.8947 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 121.8947 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 116.2105 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 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 -2.214987 -1.038833 0.000000 2 1 0 -1.708980 -1.985768 0.000000 3 1 0 -3.288045 -1.074577 0.000000 4 6 0 -1.557688 0.100245 0.000000 5 1 0 -2.063695 1.047181 0.000000 6 1 0 -0.484631 0.135990 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073653 0.000000 3 H 1.073653 1.823106 0.000000 4 C 1.315120 2.091493 2.091493 0.000000 5 H 2.091493 3.053621 2.449671 1.073653 0.000000 6 H 2.091493 2.449671 3.053621 1.073653 1.823106 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.657560 2 1 0 0.000000 0.911553 1.224835 3 1 0 0.000000 -0.911553 1.224835 4 6 0 0.000000 0.000000 -0.657560 5 1 0 0.000000 -0.911553 -1.224835 6 1 0 0.000000 0.911553 -1.224835 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8718954 30.7687184 25.5567011 Standard basis: 3-21G (6D, 7F) There are 7 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 2 symmetry adapted cartesian basis functions of B3U symmetry. There are 7 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 2 symmetry adapted basis functions of B3U symmetry. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.7461631696 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 26 RedAO= T EigKep= 2.14D-02 NBF= 7 0 2 4 0 7 4 2 NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 7 0 2 4 0 7 4 2 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1-1 alkene.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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B3U) (B2G) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (AG) (B1U) Keep R1 ints in memory in symmetry-blocked form, NReq=891421. 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. SCF Done: E(RHF) = -77.6009881354 A.U. after 1 cycles NFock= 1 Conv=0.19D-09 -V/T= 2.0023 Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 26 NOA= 8 NOB= 8 NVA= 18 NVB= 18 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=873264. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 4.80D-15 3.33D-08 XBig12= 9.05D+00 2.43D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.80D-15 3.33D-08 XBig12= 6.89D-01 3.95D-01. 3 vectors produced by pass 2 Test12= 4.80D-15 3.33D-08 XBig12= 7.51D-02 1.38D-01. 3 vectors produced by pass 3 Test12= 4.80D-15 3.33D-08 XBig12= 1.30D-03 1.24D-02. 3 vectors produced by pass 4 Test12= 4.80D-15 3.33D-08 XBig12= 9.99D-06 1.58D-03. 3 vectors produced by pass 5 Test12= 4.80D-15 3.33D-08 XBig12= 2.17D-08 5.51D-05. 3 vectors produced by pass 6 Test12= 4.80D-15 3.33D-08 XBig12= 3.10D-10 8.28D-06. 1 vectors produced by pass 7 Test12= 4.80D-15 3.33D-08 XBig12= 1.46D-12 4.89D-07. 1 vectors produced by pass 8 Test12= 4.80D-15 3.33D-08 XBig12= 6.42D-15 3.38D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 23 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 351 ScalPx= 1.72D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=873402. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. Will reuse 3 saved solutions. 6 vectors produced by pass 0 Test12= 1.60D-15 1.11D-08 XBig12= 4.53D-02 8.98D-02. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.60D-15 1.11D-08 XBig12= 3.94D-03 3.37D-02. 6 vectors produced by pass 2 Test12= 1.60D-15 1.11D-08 XBig12= 8.59D-05 4.00D-03. 6 vectors produced by pass 3 Test12= 1.60D-15 1.11D-08 XBig12= 6.00D-07 3.34D-04. 6 vectors produced by pass 4 Test12= 1.60D-15 1.11D-08 XBig12= 4.67D-09 2.44D-05. 6 vectors produced by pass 5 Test12= 1.60D-15 1.11D-08 XBig12= 4.04D-11 2.07D-06. 5 vectors produced by pass 6 Test12= 1.60D-15 1.11D-08 XBig12= 1.72D-13 1.30D-07. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 41 with 6 vectors. Isotropic polarizability for W= 0.000000 18.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B3U) (B2G) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.16617 -11.16596 -1.03824 -0.78874 -0.64673 Alpha occ. eigenvalues -- -0.59075 -0.49901 -0.37968 Alpha virt. eigenvalues -- 0.18661 0.29870 0.31321 0.34375 0.43941 Alpha virt. eigenvalues -- 0.54525 0.87026 0.92611 0.99043 1.08020 Alpha virt. eigenvalues -- 1.11679 1.12826 1.32602 1.35646 1.41167 Alpha virt. eigenvalues -- 1.64662 1.66291 1.97406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203660 0.394516 0.394516 0.531132 -0.049223 -0.049223 2 H 0.394516 0.464451 -0.022375 -0.049223 0.002234 -0.002291 3 H 0.394516 -0.022375 0.464451 -0.049223 -0.002291 0.002234 4 C 0.531132 -0.049223 -0.049223 5.203660 0.394516 0.394516 5 H -0.049223 0.002234 -0.002291 0.394516 0.464451 -0.022375 6 H -0.049223 -0.002291 0.002234 0.394516 -0.022375 0.464451 Mulliken charges: 1 1 C -0.425378 2 H 0.212689 3 H 0.212689 4 C -0.425378 5 H 0.212689 6 H 0.212689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 APT charges: 1 1 C -0.077083 2 H 0.038541 3 H 0.038541 4 C -0.077083 5 H 0.038541 6 H 0.038541 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Electronic spatial extent (au): = 81.6017 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= -15.6237 YY= -12.3254 ZZ= -12.0980 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2746 YY= 1.0236 ZZ= 1.2510 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 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= -16.3229 YYYY= -24.7639 ZZZZ= -64.1393 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4693 XXZZ= -14.5579 YYZZ= -12.2761 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.374616316963D+01 E-N=-2.475703187388D+02 KE= 7.742659460507D+01 Symmetry AG KE= 3.733082293803D+01 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 1.632792680215D-32 Symmetry B3G KE= 2.080311000864D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 3.422151717139D+01 Symmetry B2U KE= 1.847037857056D+00 Symmetry B3U KE= 1.946905637719D+00 Exact polarizability: 5.794 0.000 18.504 0.000 0.000 30.732 Approx polarizability: 5.002 0.000 14.760 0.000 0.000 25.800 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 --- -0.0021 -0.0019 -0.0011 14.7946 16.1513 21.5738 Low frequencies --- 943.4954 1114.6287 1156.4753 Diagonal vibrational polarizability: 2.9072340 0.1099983 0.1295868 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 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 B2U B3U B2G Frequencies -- 943.4954 1114.6287 1156.4753 Red. masses -- 1.0438 1.1607 1.5207 Frc consts -- 0.5475 0.8497 1.1983 IR Inten -- 1.3666 134.2169 0.0000 Raman Activ -- 0.0000 0.0000 4.9851 Depolar (P) -- 0.0000 0.0000 0.7500 Depolar (U) -- 0.0000 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.08 0.00 0.00 0.15 0.00 0.00 2 1 0.00 0.24 -0.44 0.50 0.00 0.00 -0.49 0.00 0.00 3 1 0.00 0.24 0.44 0.50 0.00 0.00 -0.49 0.00 0.00 4 6 0.00 -0.04 0.00 -0.08 0.00 0.00 -0.15 0.00 0.00 5 1 0.00 0.24 -0.44 0.50 0.00 0.00 0.49 0.00 0.00 6 1 0.00 0.24 0.44 0.50 0.00 0.00 0.49 0.00 0.00 4 5 6 AU B3G AG Frequencies -- 1165.8095 1387.4834 1521.8224 Red. masses -- 1.0078 1.5291 1.2813 Frc consts -- 0.8070 1.7344 1.7483 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 0.0000 0.9420 45.6007 Depolar (P) -- 0.7500 0.7500 0.4297 Depolar (U) -- 0.8571 0.8571 0.6011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.11 2 1 0.50 0.00 0.00 0.00 -0.15 0.47 0.00 -0.19 0.46 3 1 -0.50 0.00 0.00 0.00 -0.15 -0.47 0.00 0.19 0.46 4 6 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 -0.11 5 1 0.50 0.00 0.00 0.00 0.15 -0.47 0.00 0.19 -0.46 6 1 -0.50 0.00 0.00 0.00 0.15 0.47 0.00 -0.19 -0.46 7 8 9 B1U AG B1U Frequencies -- 1639.5663 1841.5401 3305.5793 Red. masses -- 1.1109 2.7818 1.0487 Frc consts -- 1.7594 5.5582 6.7514 IR Inten -- 8.8075 0.0000 16.8159 Raman Activ -- 0.0000 13.1353 0.0000 Depolar (P) -- 0.0000 0.0891 0.0000 Depolar (U) -- 0.0000 0.1635 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.28 0.00 0.00 -0.04 2 1 0.00 0.29 -0.41 0.00 0.38 -0.26 0.00 0.43 0.26 3 1 0.00 -0.29 -0.41 0.00 -0.38 -0.26 0.00 -0.43 0.26 4 6 0.00 0.00 0.07 0.00 0.00 -0.28 0.00 0.00 -0.04 5 1 0.00 0.29 -0.41 0.00 -0.38 0.26 0.00 0.43 0.26 6 1 0.00 -0.29 -0.41 0.00 0.38 0.26 0.00 -0.43 0.26 10 11 12 AG B3G B2U Frequencies -- 3327.3076 3371.4811 3403.0215 Red. masses -- 1.0778 1.1129 1.1164 Frc consts -- 7.0301 7.4531 7.6170 IR Inten -- 0.0000 0.0000 29.5564 Raman Activ -- 163.0618 118.9813 0.0000 Depolar (P) -- 0.1219 0.7500 0.0000 Depolar (U) -- 0.2173 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 -0.07 0.00 0.00 0.07 0.00 2 1 0.00 -0.43 -0.26 0.00 0.42 0.27 0.00 -0.42 -0.27 3 1 0.00 0.43 -0.26 0.00 0.42 -0.27 0.00 -0.42 0.27 4 6 0.00 0.00 -0.06 0.00 0.07 0.00 0.00 0.07 0.00 5 1 0.00 0.43 0.26 0.00 -0.42 -0.27 0.00 -0.42 -0.27 6 1 0.00 -0.43 0.26 0.00 -0.42 0.27 0.00 -0.42 0.27 ------------------- - 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 -- 11.96208 58.65507 70.61714 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 7.24070 1.47666 1.22653 Rotational constants (GHZ): 150.87190 30.76872 25.55670 Zero-point vibrational energy 144617.8 (Joules/Mol) 34.56449 (Kcal/Mol) Vibrational temperatures: 1357.48 1603.70 1663.91 1677.34 1996.28 (Kelvin) 2189.56 2358.97 2649.56 4755.99 4787.25 4850.80 4896.18 Zero-point correction= 0.055082 (Hartree/Particle) Thermal correction to Energy= 0.058039 Thermal correction to Enthalpy= 0.058983 Thermal correction to Gibbs Free Energy= 0.034263 Sum of electronic and zero-point Energies= -77.545906 Sum of electronic and thermal Energies= -77.542949 Sum of electronic and thermal Enthalpies= -77.542005 Sum of electronic and thermal Free Energies= -77.566725 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 36.420 7.383 52.029 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 15.790 Vibrational 34.643 1.422 0.312 Q Log10(Q) Ln(Q) Total Bot 0.173843D-15 -15.759844 -36.288381 Total V=0 0.376765D+10 9.576071 22.049719 Vib (Bot) 0.473084D-25 -25.325061 -58.313109 Vib (V=0) 0.102531D+01 0.010854 0.024991 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.629938D+03 2.799298 6.445621 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137269 0.000237882 0.000000000 2 1 -0.000037089 -0.000003113 0.000000000 3 1 0.000015865 -0.000033669 0.000000000 4 6 -0.000137269 -0.000237882 0.000000000 5 1 0.000037089 0.000003113 0.000000000 6 1 -0.000015865 0.000033669 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237882 RMS 0.000093215 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000232180 RMS 0.000063868 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 0.39657 R2 0.00331 0.39657 R3 0.00701 0.00701 0.74403 R4 -0.00042 0.00112 0.00701 0.39657 R5 0.00112 -0.00042 0.00701 0.00331 0.39657 A1 0.00683 0.00683 -0.02702 -0.00099 -0.00099 A2 0.00821 -0.01504 0.01351 0.00423 -0.00324 A3 -0.01504 0.00821 0.01351 -0.00324 0.00423 A4 0.00423 -0.00324 0.01351 0.00821 -0.01504 A5 -0.00324 0.00423 0.01351 -0.01504 0.00821 A6 -0.00099 -0.00099 -0.02702 0.00683 0.00683 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 0.08725 A2 -0.04362 0.09991 A3 -0.04362 -0.05629 0.09991 A4 -0.00156 0.01164 -0.01008 0.09991 A5 -0.00156 -0.01008 0.01164 -0.05629 0.09991 A6 0.00311 -0.00156 -0.00156 -0.04362 -0.04362 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 0.08725 D1 0.00000 0.03971 D2 0.00000 0.00961 0.03352 D3 0.00000 0.00961 -0.01430 0.03352 D4 0.00000 -0.02049 0.00961 0.00961 0.03971 ITU= 0 Eigenvalues --- 0.03844 0.04781 0.06020 0.12553 0.13150 Eigenvalues --- 0.13352 0.17359 0.39575 0.39604 0.39985 Eigenvalues --- 0.40055 0.74811 Angle between quadratic step and forces= 44.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016284 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.86D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02891 -0.00001 0.00000 -0.00002 -0.00002 2.02889 R2 2.02891 -0.00001 0.00000 -0.00002 -0.00002 2.02889 R3 2.48522 -0.00023 0.00000 -0.00036 -0.00036 2.48486 R4 2.02891 -0.00001 0.00000 -0.00002 -0.00002 2.02889 R5 2.02891 -0.00001 0.00000 -0.00002 -0.00002 2.02889 A1 2.02826 -0.00005 0.00000 -0.00041 -0.00041 2.02785 A2 2.12746 0.00002 0.00000 0.00021 0.00021 2.12767 A3 2.12746 0.00002 0.00000 0.00021 0.00021 2.12767 A4 2.12746 0.00002 0.00000 0.00021 0.00021 2.12767 A5 2.12746 0.00002 0.00000 0.00021 0.00021 2.12767 A6 2.02826 -0.00005 0.00000 -0.00041 -0.00041 2.02785 D1 3.14159 0.00000 0.00000 0.00000 0.00000 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 0.000232 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000288 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-7.040110D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0737 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0737 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3151 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0737 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0737 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2105 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8947 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8947 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.8947 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.8947 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.2105 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RHF|3-21G|C2H4|CYK13|15-Oct-2015|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||3-1- 1 alkene||0,1|C,-2.2149870356,-1.0388327419,0.|H,-1.7089797595,-1.9857 681291,0.|H,-3.2880445029,-1.0745771529,0.|C,-1.5576880044,0.100245401 9,0.|H,-2.0636952805,1.0471807891,0.|H,-0.4846305371,0.1359898129,0.|| Version=EM64W-G09RevD.01|State=1-AG|HF=-77.6009881|RMSD=1.942e-010|RMS F=9.321e-005|ZeroPoint=0.055082|Thermal=0.0580393|Dipole=0.,0.,0.|Dipo leDeriv=0.0889577,-0.0557934,0.,-0.0557933,0.0244649,0.,0.,0.,-0.34467 08,0.0170569,0.0736582,0.,0.0532657,-0.0737682,0.,0.,0.,0.1723354,-0.1 060146,-0.0178649,0.,0.0025276,0.0493033,0.,0.,0.,0.1723354,0.0889577, -0.0557934,0.,-0.0557934,0.0244649,0.,0.,0.,-0.3446708,0.0170569,0.073 6582,0.,0.0532657,-0.0737682,0.,0.,0.,0.1723354,-0.1060146,-0.0178649, 0.,0.0025276,0.0493033,0.,0.,0.,0.1723354|Polar=21.5588837,5.2934396,2 7.6776934,0.,0.,5.7941899|PolarDeriv=2.2528781,-1.4436698,-5.3615106,0 .,0.,0.0485055,-1.2435271,-5.4770021,-4.1436335,0.,0.,0.0840584,0.,0., 0.,-4.4611591,-7.7310455,0.,0.6710148,-2.7131733,2.49454,0.,0.,0.33297 8,-1.0739892,1.7724885,-7.6379342,0.,0.,-0.2315741,0.,0.,0.,1.4489657, -1.1797178,0.,-8.7157642,-1.4136146,-0.4110192,0.,0.,-0.3671171,0.0317 774,-1.4689061,-1.650472,0.,0.,0.1724121,0.,0.,0.,-1.7464531,0.6641817 ,0.,-2.2528782,1.4436697,5.3615108,0.,0.,-0.0485055,1.2435269,5.477002 ,4.1436336,0.,0.,-0.0840584,0.,0.,0.,4.4611589,7.7310455,0.,-0.6710148 ,2.7131733,-2.49454,0.,0.,-0.332978,1.0739892,-1.7724885,7.6379342,0., 0.,0.2315741,0.,0.,0.,-1.4489657,1.1797178,0.,8.7157642,1.4136146,0.41 10192,0.,0.,0.3671171,-0.0317774,1.4689061,1.650472,0.,0.,-0.1724121,0 .,0.,0.,1.7464531,-0.6641817,0.|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0., 0.|PG=D02H [C2"(C1.C1),SG(H4)]|NImag=0||0.78754674,0.12493144,0.931957 90,0.,0.,0.15249536,-0.14204447,0.13176522,0.,0.13936677,0.12298238,-0 .30055114,0.,-0.13674509,0.32387104,0.,0.,-0.05029923,0.,0.,0.03116031 ,-0.37122882,-0.00947737,0.,-0.01207637,-0.00228980,0.,0.39615907,-0.0 0069454,-0.07136679,0.,0.03002123,0.00395134,0.,0.01167100,0.06707874, 0.,0.,-0.05029922,0.,0.,0.00523342,0.,0.,0.03116031,-0.27373966,-0.228 25354,0.,0.01440011,0.01997481,0.,-0.01493393,-0.03894053,0.,0.7875467 5,-0.22825352,-0.53758322,0.,-0.02198659,-0.02589539,0.,0.00302086,0.0 0343864,0.,0.12493144,0.93195789,0.,0.,-0.07135534,0.,0.,0.00972922,0. ,0.,0.00972922,0.,0.,0.15249536,0.01440011,-0.02198659,0.,-0.00114353, -0.00340807,0.,0.00149751,0.00035330,0.,-0.14204447,0.13176521,0.,0.13 936677,0.01997480,-0.02589539,0.,-0.00340807,-0.00278033,0.,-0.0005142 4,0.00140449,0.,0.12298238,-0.30055114,0.,-0.13674509,0.32387104,0.,0. ,0.00972922,0.,0.,0.01504271,0.,0.,-0.01086643,0.,0.,-0.05029922,0.,0. ,0.03116031,-0.01493393,0.00302086,0.,0.00149751,-0.00051424,0.,0.0005 8255,-0.00241046,0.,-0.37122882,-0.00947737,0.,-0.01207637,-0.00228980 ,0.,0.39615907,-0.03894053,0.00343864,0.,0.00035330,0.00140449,0.,-0.0 0241046,-0.00450642,0.,-0.00069454,-0.07136679,0.,0.03002123,0.0039513 4,0.,0.01167100,0.06707874,0.,0.,0.00972922,0.,0.,-0.01086643,0.,0.,0. 01504271,0.,0.,-0.05029923,0.,0.,0.00523342,0.,0.,0.03116031||-0.00013 727,-0.00023788,0.,0.00003709,0.00000311,0.,-0.00001586,0.00003367,0., 0.00013727,0.00023788,0.,-0.00003709,-0.00000311,0.,0.00001586,-0.0000 3367,0.|||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:55:18 2015.