Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8968. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ex i)\Ex i) ethy am1-6 31 tri.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.6776 0. H 0.92452 1.21627 0. H -0.9277 1.21076 0. C 0. -0.6776 0. H -0.92452 -1.21627 0. H 0.9277 -1.21076 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.2269 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.8865 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.2269 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 119.8865 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-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 0.000000 0.677600 0.000000 2 1 0 0.924521 1.216266 0.000000 3 1 0 -0.927705 1.210764 0.000000 4 6 0 0.000000 -0.677600 0.000000 5 1 0 -0.924521 -1.216266 0.000000 6 1 0 0.927705 -1.210764 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055515 2.427032 1.070000 0.000000 6 H 2.103938 2.427032 3.050630 1.070000 1.852234 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.677600 0.000000 2 1 0 0.924521 1.216266 0.000000 3 1 0 -0.927705 1.210764 0.000000 4 6 0 0.000000 -0.677600 0.000000 5 1 0 -0.924521 -1.216266 0.000000 6 1 0 0.927705 -1.210764 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.1648467 29.8053142 24.7569767 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of BG symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of BG symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3121029352 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 8.05D-03 NBF= 15 4 4 15 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 15 4 4 15 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=1163599. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5855957967 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 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. 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 nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1139294. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 9 vectors produced by pass 0 Test12= 2.00D-15 8.33D-09 XBig12= 6.83D-02 1.01D-01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.00D-15 8.33D-09 XBig12= 2.96D-02 1.21D-01. 9 vectors produced by pass 2 Test12= 2.00D-15 8.33D-09 XBig12= 9.18D-04 1.12D-02. 9 vectors produced by pass 3 Test12= 2.00D-15 8.33D-09 XBig12= 1.73D-05 1.44D-03. 9 vectors produced by pass 4 Test12= 2.00D-15 8.33D-09 XBig12= 5.03D-08 1.00D-04. 5 vectors produced by pass 5 Test12= 2.00D-15 8.33D-09 XBig12= 3.05D-11 1.71D-06. 1 vectors produced by pass 6 Test12= 2.00D-15 8.33D-09 XBig12= 1.54D-14 4.41D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 51 with 9 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18260 -10.18185 -0.75233 -0.58040 -0.47171 Alpha occ. eigenvalues -- -0.40732 -0.36308 -0.26210 Alpha virt. eigenvalues -- 0.01419 0.12209 0.14995 0.16464 0.24437 Alpha virt. eigenvalues -- 0.32035 0.48363 0.55262 0.57194 0.63621 Alpha virt. eigenvalues -- 0.64986 0.68608 0.86630 0.88289 0.93598 Alpha virt. eigenvalues -- 0.94873 1.09730 1.24845 1.45757 1.54942 Alpha virt. eigenvalues -- 1.81942 1.91606 1.99696 2.07898 2.31767 Alpha virt. eigenvalues -- 2.36343 2.66003 2.68210 4.09364 4.25716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925002 0.380078 0.380093 0.677356 -0.036254 -0.036607 2 H 0.380078 0.556111 -0.041334 -0.036254 0.005298 -0.008906 3 H 0.380093 -0.041334 0.556727 -0.036607 -0.008906 0.005363 4 C 0.677356 -0.036254 -0.036607 4.925002 0.380078 0.380093 5 H -0.036254 0.005298 -0.008906 0.380078 0.556111 -0.041334 6 H -0.036607 -0.008906 0.005363 0.380093 -0.041334 0.556727 Mulliken charges: 1 1 C -0.289670 2 H 0.145006 3 H 0.144663 4 C -0.289670 5 H 0.145006 6 H 0.144663 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 -0.768745 2 H 0.385115 3 H 0.383630 4 C -0.768745 5 H 0.385115 6 H 0.383630 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): = 82.0433 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= -11.9393 YY= -12.1437 ZZ= -15.0318 XY= 0.0122 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0990 YY= 0.8946 ZZ= -1.9935 XY= 0.0122 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= -25.5956 YYYY= -66.9879 ZZZZ= -15.6424 XXXY= 0.0016 XXXZ= 0.0000 YYYX= 0.0497 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.1969 XXZZ= -7.4574 YYZZ= -14.5070 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0009 N-N= 3.331210293515D+01 E-N=-2.480316169287D+02 KE= 7.780359936539D+01 Symmetry AG KE= 3.947347468276D+01 Symmetry BG KE= 1.216716751477D-32 Symmetry AU KE= 2.069306043547D+00 Symmetry BU KE= 3.626081863908D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 24.637 0.016 47.207 0.000 0.000 11.085 Calling FoFJK, ICntrl= 100147 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 -0.000765466 -0.042267264 0.000000000 2 1 0.008018656 0.009457953 0.000000000 3 1 -0.007966497 0.009869017 0.000000000 4 6 0.000765466 0.042267264 0.000000000 5 1 -0.008018656 -0.009457953 0.000000000 6 1 0.007966497 -0.009869017 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.042267264 RMS 0.015281513 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022940294 RMS 0.008883391 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 -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.39984 R2 0.00132 0.39973 R3 0.00653 0.00666 0.57258 R4 -0.00041 0.00075 0.00653 0.39984 R5 0.00075 -0.00040 0.00666 0.00132 0.39973 A1 0.00667 0.00665 -0.02222 -0.00106 -0.00107 A2 0.00412 -0.01084 0.01098 0.00436 -0.00335 A3 -0.01079 0.00420 0.01123 -0.00330 0.00442 A4 0.00436 -0.00335 0.01098 0.00412 -0.01084 A5 -0.00330 0.00442 0.01123 -0.01079 0.00420 A6 -0.00106 -0.00107 -0.02222 0.00667 0.00665 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 0.07273 A2 -0.03619 0.08409 A3 -0.03654 -0.04790 0.08443 A4 -0.00161 0.01158 -0.00997 0.08409 A5 -0.00168 -0.00997 0.01164 -0.04790 0.08443 A6 0.00329 -0.00161 -0.00168 -0.03619 -0.03654 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 0.07273 D1 0.00000 0.03304 D2 0.00000 0.00822 0.02599 D3 0.00000 0.00822 -0.00946 0.02599 D4 0.00000 -0.01661 0.00831 0.00831 0.03323 ITU= 0 Eigenvalues --- 0.03305 0.03545 0.04974 0.10355 0.11041 Eigenvalues --- 0.11042 0.15164 0.39940 0.39980 0.40098 Eigenvalues --- 0.40137 0.57665 RFO step: Lambda=-3.67193232D-03 EMin= 3.30497347D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02532445 RMS(Int)= 0.00065611 Iteration 2 RMS(Cart)= 0.00071057 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.21D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01169 0.00000 0.03107 0.03107 2.05308 R2 2.02201 0.01182 0.00000 0.03111 0.03111 2.05312 R3 2.56096 -0.02294 0.00000 -0.04841 -0.04841 2.51255 R4 2.02201 0.01169 0.00000 0.03107 0.03107 2.05308 R5 2.02201 0.01182 0.00000 0.03111 0.03111 2.05312 A1 2.09241 -0.00588 0.00000 -0.06203 -0.06203 2.03038 A2 2.09836 0.00248 0.00000 0.02822 0.02822 2.12658 A3 2.09241 0.00340 0.00000 0.03381 0.03381 2.12622 A4 2.09836 0.00248 0.00000 0.02822 0.02822 2.12658 A5 2.09241 0.00340 0.00000 0.03381 0.03381 2.12622 A6 2.09241 -0.00588 0.00000 -0.06203 -0.06203 2.03038 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 0.022940 0.000450 NO RMS Force 0.008883 0.000300 NO Maximum Displacement 0.048022 0.001800 NO RMS Displacement 0.025553 0.001200 NO Predicted change in Energy=-1.868620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001089 0.664790 0.000000 2 1 0 0.920891 1.239519 0.000000 3 1 0 -0.925168 1.236176 0.000000 4 6 0 0.001089 -0.664790 0.000000 5 1 0 -0.920891 -1.239519 0.000000 6 1 0 0.925168 -1.236176 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086444 0.000000 3 H 1.086464 1.846062 0.000000 4 C 1.329583 2.114812 2.114622 0.000000 5 H 2.114812 3.088332 2.475699 1.086444 0.000000 6 H 2.114622 2.475699 3.088085 1.086464 1.846062 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.664791 0.000000 2 1 0 0.922920 1.238009 0.000000 3 1 0 -0.923142 1.237690 0.000000 4 6 0 0.000000 -0.664791 0.000000 5 1 0 -0.922920 -1.238009 0.000000 6 1 0 0.923142 -1.237690 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 147.1429395 30.1111436 24.9959951 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of BG symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of BG symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3668884071 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 7.60D-03 NBF= 15 4 4 15 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 15 4 4 15 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ex i)\Ex i) ethy am1-631 tri.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000570 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=1163599. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5874533096 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0104 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 -0.000060221 0.000862242 0.000000000 2 1 0.000554645 0.000467094 0.000000000 3 1 -0.000538761 0.000483968 0.000000000 4 6 0.000060221 -0.000862242 0.000000000 5 1 -0.000554645 -0.000467094 0.000000000 6 1 0.000538761 -0.000483968 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862242 RMS 0.000446888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001813374 RMS 0.000600702 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= -1.86D-03 DEPred=-1.87D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 5.0454D-01 4.0009D-01 Trust test= 9.94D-01 RLast= 1.33D-01 DXMaxT set to 4.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.39575 R2 -0.00278 0.39562 R3 0.00499 0.00503 0.59720 R4 -0.00450 -0.00335 0.00499 0.39575 R5 -0.00335 -0.00451 0.00503 -0.00278 0.39562 A1 0.00756 0.00754 -0.01899 -0.00016 -0.00018 A2 0.00381 -0.01115 0.00948 0.00404 -0.00366 A3 -0.01137 0.00361 0.00951 -0.00389 0.00384 A4 0.00404 -0.00366 0.00948 0.00381 -0.01115 A5 -0.00389 0.00384 0.00951 -0.01137 0.00361 A6 -0.00016 -0.00018 -0.01899 0.00756 0.00754 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 0.07286 A2 -0.03628 0.08414 A3 -0.03658 -0.04786 0.08444 A4 -0.00170 0.01163 -0.00993 0.08414 A5 -0.00172 -0.00993 0.01165 -0.04786 0.08444 A6 0.00342 -0.00170 -0.00172 -0.03628 -0.03658 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 0.07286 D1 0.00000 0.03304 D2 0.00000 0.00822 0.02599 D3 0.00000 0.00822 -0.00946 0.02599 D4 0.00000 -0.01661 0.00831 0.00831 0.03323 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03305 0.03545 0.04974 0.10355 0.11041 Eigenvalues --- 0.11153 0.15162 0.38533 0.39941 0.39980 Eigenvalues --- 0.40137 0.59982 RFO step: Lambda=-1.07927249D-05 EMin= 3.30497347D-02 Quartic linear search produced a step of 0.00841. Iteration 1 RMS(Cart)= 0.00190002 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.30D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05308 0.00072 0.00026 0.00161 0.00187 2.05495 R2 2.05312 0.00071 0.00026 0.00157 0.00184 2.05495 R3 2.51255 0.00181 -0.00041 0.00327 0.00287 2.51541 R4 2.05308 0.00072 0.00026 0.00161 0.00187 2.05495 R5 2.05312 0.00071 0.00026 0.00157 0.00184 2.05495 A1 2.03038 -0.00016 -0.00052 -0.00061 -0.00114 2.02925 A2 2.12658 0.00005 0.00024 0.00016 0.00039 2.12697 A3 2.12622 0.00011 0.00028 0.00046 0.00074 2.12696 A4 2.12658 0.00005 0.00024 0.00016 0.00039 2.12697 A5 2.12622 0.00011 0.00028 0.00046 0.00074 2.12696 A6 2.03038 -0.00016 -0.00052 -0.00061 -0.00114 2.02925 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 0.001813 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.003510 0.001800 NO RMS Displacement 0.001900 0.001200 NO Predicted change in Energy=-5.530336D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001161 0.665549 0.000000 2 1 0 0.921370 1.241262 0.000000 3 1 0 -0.925702 1.238034 0.000000 4 6 0 0.001161 -0.665549 0.000000 5 1 0 -0.921370 -1.241262 0.000000 6 1 0 0.925702 -1.238034 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087432 0.000000 3 H 1.087435 1.847075 0.000000 4 C 1.331100 2.117242 2.117239 0.000000 5 H 2.117242 3.091702 2.479299 1.087432 0.000000 6 H 2.117239 2.479299 3.091699 1.087435 1.847075 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.665550 0.000000 2 1 0 0.923534 1.239653 0.000000 3 1 0 -0.923541 1.239646 0.000000 4 6 0 0.000000 -0.665550 0.000000 5 1 0 -0.923534 -1.239653 0.000000 6 1 0 0.923541 -1.239646 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9815992 30.0356192 24.9392877 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of BG symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of BG symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3315423296 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 7.65D-03 NBF= 15 4 4 15 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 15 4 4 15 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ex i)\Ex i) ethy am1-631 tri.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000037 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=1163599. 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(RB3LYP) = -78.5874586551 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0105 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 -0.000002378 -0.000199951 0.000000000 2 1 0.000031064 0.000008043 0.000000000 3 1 -0.000029340 0.000007551 0.000000000 4 6 0.000002378 0.000199951 0.000000000 5 1 -0.000031064 -0.000008043 0.000000000 6 1 0.000029340 -0.000007551 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199951 RMS 0.000068259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184355 RMS 0.000050349 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.35D-06 DEPred=-5.53D-06 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 5.09D-03 DXNew= 6.7287D-01 1.5277D-02 Trust test= 9.67D-01 RLast= 5.09D-03 DXMaxT set to 4.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.39039 R2 -0.00801 0.39052 R3 0.00813 0.00839 0.64784 R4 -0.00985 -0.00858 0.00813 0.39039 R5 -0.00858 -0.00962 0.00839 -0.00801 0.39052 A1 0.00748 0.00743 -0.02314 -0.00024 -0.00029 A2 0.00401 -0.01094 0.01135 0.00425 -0.00345 A3 -0.01150 0.00351 0.01178 -0.00401 0.00374 A4 0.00425 -0.00345 0.01135 0.00401 -0.01094 A5 -0.00401 0.00374 0.01178 -0.01150 0.00351 A6 -0.00024 -0.00029 -0.02314 0.00748 0.00743 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 0.07324 A2 -0.03646 0.08422 A3 -0.03678 -0.04776 0.08454 A4 -0.00187 0.01170 -0.00983 0.08422 A5 -0.00192 -0.00983 0.01175 -0.04776 0.08454 A6 0.00380 -0.00187 -0.00192 -0.03646 -0.03678 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 0.07324 D1 0.00000 0.03304 D2 0.00000 0.00822 0.02599 D3 0.00000 0.00822 -0.00946 0.02599 D4 0.00000 -0.01661 0.00831 0.00831 0.03323 ITU= 1 1 0 Eigenvalues --- 0.03305 0.03545 0.04974 0.10355 0.11041 Eigenvalues --- 0.11180 0.15160 0.36404 0.39941 0.39980 Eigenvalues --- 0.40137 0.65168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.91892857D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96921 0.03079 Iteration 1 RMS(Cart)= 0.00009987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.20D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05495 0.00003 -0.00006 0.00015 0.00009 2.05504 R2 2.05495 0.00003 -0.00006 0.00014 0.00008 2.05504 R3 2.51541 -0.00018 -0.00009 -0.00020 -0.00028 2.51513 R4 2.05495 0.00003 -0.00006 0.00015 0.00009 2.05504 R5 2.05495 0.00003 -0.00006 0.00014 0.00008 2.05504 A1 2.02925 0.00001 0.00003 0.00001 0.00004 2.02929 A2 2.12697 -0.00001 -0.00001 -0.00001 -0.00003 2.12695 A3 2.12696 -0.00001 -0.00002 0.00001 -0.00002 2.12695 A4 2.12697 -0.00001 -0.00001 -0.00001 -0.00003 2.12695 A5 2.12696 -0.00001 -0.00002 0.00001 -0.00002 2.12695 A6 2.02925 0.00001 0.00003 0.00001 0.00004 2.02929 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 0.000184 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.000142 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-3.222399D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0874 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0874 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3311 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0874 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0874 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2673 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8666 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8661 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.8666 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.8661 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.2673 -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 -0.001161 0.665549 0.000000 2 1 0 0.921370 1.241262 0.000000 3 1 0 -0.925702 1.238034 0.000000 4 6 0 0.001161 -0.665549 0.000000 5 1 0 -0.921370 -1.241262 0.000000 6 1 0 0.925702 -1.238034 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087432 0.000000 3 H 1.087435 1.847075 0.000000 4 C 1.331100 2.117242 2.117239 0.000000 5 H 2.117242 3.091702 2.479299 1.087432 0.000000 6 H 2.117239 2.479299 3.091699 1.087435 1.847075 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.665550 0.000000 2 1 0 0.923534 1.239653 0.000000 3 1 0 -0.923541 1.239646 0.000000 4 6 0 0.000000 -0.665550 0.000000 5 1 0 -0.923534 -1.239653 0.000000 6 1 0 0.923541 -1.239646 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9815992 30.0356192 24.9392877 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18429 -10.18340 -0.75471 -0.57736 -0.46466 Alpha occ. eigenvalues -- -0.41640 -0.35324 -0.26660 Alpha virt. eigenvalues -- 0.01875 0.12238 0.14027 0.15756 0.24405 Alpha virt. eigenvalues -- 0.33233 0.48039 0.54848 0.56849 0.63726 Alpha virt. eigenvalues -- 0.65524 0.69891 0.84756 0.87220 0.93173 Alpha virt. eigenvalues -- 0.94114 1.10565 1.21565 1.46268 1.54523 Alpha virt. eigenvalues -- 1.83282 1.89036 1.98794 2.08807 2.28535 Alpha virt. eigenvalues -- 2.38607 2.70143 2.70515 4.09683 4.24638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914329 0.377545 0.377545 0.687031 -0.035483 -0.035483 2 H 0.377545 0.562330 -0.043554 -0.035483 0.005142 -0.008723 3 H 0.377545 -0.043554 0.562332 -0.035483 -0.008723 0.005142 4 C 0.687031 -0.035483 -0.035483 4.914329 0.377545 0.377545 5 H -0.035483 0.005142 -0.008723 0.377545 0.562330 -0.043554 6 H -0.035483 -0.008723 0.005142 0.377545 -0.043554 0.562332 Mulliken charges: 1 1 C -0.285484 2 H 0.142742 3 H 0.142741 4 C -0.285484 5 H 0.142742 6 H 0.142741 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): = 82.2208 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= -12.1184 YY= -11.9965 ZZ= -15.0316 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9305 YY= 1.0523 ZZ= -1.9828 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= -26.1738 YYYY= -66.7347 ZZZZ= -15.5792 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2619 XXZZ= -7.5221 YYZZ= -14.5852 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333154232958D+01 E-N=-2.480483258370D+02 KE= 7.776983781241D+01 Symmetry AG KE= 3.947570866929D+01 Symmetry BG KE= 2.507532855278D-34 Symmetry AU KE= 2.086451456624D+00 Symmetry BU KE= 3.620767768650D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d)|C2H4|ZG1312|03-Dec -2015|0||# opt=(calcfc,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.001160749,0.665 5489963,0.|H,0.9213702751,1.2412620141,0.|H,-0.925701955,1.2380336554, 0.|C,0.001160749,-0.6655489963,0.|H,-0.9213702751,-1.2412620141,0.|H,0 .925701955,-1.2380336554,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-7 8.5874587|RMSD=2.198e-009|RMSF=6.826e-005|Dipole=0.,0.,0.|Quadrupole=0 .6917794,0.7823554,-1.4741347,-0.0001441,0.,0.|PG=C02H [SGH(C2H4)]||@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 03 12:46:48 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ex i)\Ex i) ethy am1-631 tri.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.001160749,0.6655489963,0. H,0,0.9213702751,1.2412620141,0. H,0,-0.925701955,1.2380336554,0. C,0,0.001160749,-0.6655489963,0. H,0,-0.9213702751,-1.2412620141,0. H,0,0.925701955,-1.2380336554,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0874 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0874 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3311 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0874 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0874 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.2673 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8666 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8661 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.8666 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 121.8661 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 116.2673 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 -0.001161 0.665549 0.000000 2 1 0 0.921370 1.241262 0.000000 3 1 0 -0.925702 1.238034 0.000000 4 6 0 0.001161 -0.665549 0.000000 5 1 0 -0.921370 -1.241262 0.000000 6 1 0 0.925702 -1.238034 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087432 0.000000 3 H 1.087435 1.847075 0.000000 4 C 1.331100 2.117242 2.117239 0.000000 5 H 2.117242 3.091702 2.479299 1.087432 0.000000 6 H 2.117239 2.479299 3.091699 1.087435 1.847075 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.665550 0.000000 2 1 0 0.923534 1.239653 0.000000 3 1 0 -0.923541 1.239646 0.000000 4 6 0 0.000000 -0.665550 0.000000 5 1 0 -0.923534 -1.239653 0.000000 6 1 0 0.923541 -1.239646 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9815992 30.0356192 24.9392877 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of BG symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of BG symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3315423296 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 7.65D-03 NBF= 15 4 4 15 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 15 4 4 15 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ex i)\Ex i) ethy am1-631 tri.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) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=1163599. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -78.5874586551 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 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. 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=1139294. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-15 8.33D-09 XBig12= 3.13D+01 4.79D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-15 8.33D-09 XBig12= 6.26D+00 9.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-15 8.33D-09 XBig12= 1.09D-01 1.27D-01. 12 vectors produced by pass 3 Test12= 2.00D-15 8.33D-09 XBig12= 7.53D-04 1.56D-02. 12 vectors produced by pass 4 Test12= 2.00D-15 8.33D-09 XBig12= 1.41D-06 3.81D-04. 5 vectors produced by pass 5 Test12= 2.00D-15 8.33D-09 XBig12= 8.50D-10 8.69D-06. 1 vectors produced by pass 6 Test12= 2.00D-15 8.33D-09 XBig12= 6.96D-13 2.26D-07. 1 vectors produced by pass 7 Test12= 2.00D-15 8.33D-09 XBig12= 8.24D-16 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 67 with 12 vectors. Isotropic polarizability for W= 0.000000 19.90 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) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18429 -10.18339 -0.75471 -0.57736 -0.46466 Alpha occ. eigenvalues -- -0.41640 -0.35324 -0.26660 Alpha virt. eigenvalues -- 0.01875 0.12238 0.14027 0.15756 0.24405 Alpha virt. eigenvalues -- 0.33233 0.48039 0.54848 0.56849 0.63726 Alpha virt. eigenvalues -- 0.65524 0.69891 0.84756 0.87220 0.93173 Alpha virt. eigenvalues -- 0.94114 1.10565 1.21565 1.46268 1.54523 Alpha virt. eigenvalues -- 1.83282 1.89036 1.98794 2.08807 2.28535 Alpha virt. eigenvalues -- 2.38607 2.70143 2.70515 4.09683 4.24638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914329 0.377545 0.377545 0.687031 -0.035483 -0.035483 2 H 0.377545 0.562330 -0.043554 -0.035483 0.005142 -0.008723 3 H 0.377545 -0.043554 0.562332 -0.035483 -0.008723 0.005142 4 C 0.687031 -0.035483 -0.035483 4.914329 0.377545 0.377545 5 H -0.035483 0.005142 -0.008723 0.377545 0.562330 -0.043554 6 H -0.035483 -0.008723 0.005142 0.377545 -0.043554 0.562332 Mulliken charges: 1 1 C -0.285484 2 H 0.142742 3 H 0.142741 4 C -0.285484 5 H 0.142742 6 H 0.142741 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 -0.041119 2 H 0.020560 3 H 0.020558 4 C -0.041119 5 H 0.020560 6 H 0.020558 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): = 82.2208 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= -12.1184 YY= -11.9965 ZZ= -15.0316 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9305 YY= 1.0523 ZZ= -1.9828 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= -26.1738 YYYY= -66.7347 ZZZZ= -15.5792 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2619 XXZZ= -7.5221 YYZZ= -14.5852 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333154232958D+01 E-N=-2.480483258370D+02 KE= 7.776983781241D+01 Symmetry AG KE= 3.947570866929D+01 Symmetry BG KE= 6.391319936331D-33 Symmetry AU KE= 2.086451456624D+00 Symmetry BU KE= 3.620767768650D+01 Exact polarizability: 20.406 0.000 30.783 0.000 0.000 8.511 Approx polarizability: 25.278 0.000 46.729 0.000 0.000 11.018 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 --- -17.6871 -0.0008 -0.0008 -0.0002 10.2815 13.5593 Low frequencies --- 834.5185 955.9216 975.9271 Diagonal vibrational polarizability: 0.1139796 0.1138412 2.3451156 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 BU BG AU Frequencies -- 834.5185 955.9216 975.9271 Red. masses -- 1.0427 1.5207 1.1607 Frc consts -- 0.4279 0.8187 0.6514 IR Inten -- 0.7365 0.0000 82.9977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.00 0.15 0.00 0.00 -0.08 2 1 0.24 -0.44 0.00 0.00 0.00 -0.49 0.00 0.00 0.50 3 1 0.24 0.44 0.00 0.00 0.00 -0.49 0.00 0.00 0.50 4 6 -0.04 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 -0.08 5 1 0.24 -0.44 0.00 0.00 0.00 0.49 0.00 0.00 0.50 6 1 0.24 0.44 0.00 0.00 0.00 0.49 0.00 0.00 0.50 4 5 6 AU AG AG Frequencies -- 1069.8345 1247.8385 1395.5751 Red. masses -- 1.0078 1.5256 1.2277 Frc consts -- 0.6796 1.3996 1.4088 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.10 0.00 2 1 0.00 0.00 0.50 -0.14 0.47 0.00 -0.20 0.45 0.00 3 1 0.00 0.00 -0.50 -0.14 -0.47 0.00 0.20 0.45 0.00 4 6 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 -0.10 0.00 5 1 0.00 0.00 0.50 0.14 -0.47 0.00 0.20 -0.45 0.00 6 1 0.00 0.00 -0.50 0.14 0.47 0.00 -0.20 -0.45 0.00 7 8 9 BU AG BU Frequencies -- 1494.2313 1719.6825 3152.2808 Red. masses -- 1.1119 3.1069 1.0478 Frc consts -- 1.4627 5.4135 6.1343 IR Inten -- 5.2421 0.0000 18.7052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.31 0.00 0.00 -0.04 0.00 2 1 0.28 -0.41 0.00 0.38 -0.24 0.00 0.43 0.25 0.00 3 1 -0.28 -0.41 0.00 -0.38 -0.24 0.00 -0.43 0.25 0.00 4 6 0.00 0.07 0.00 0.00 -0.31 0.00 0.00 -0.04 0.00 5 1 0.28 -0.41 0.00 -0.38 0.24 0.00 0.43 0.25 0.00 6 1 -0.28 -0.41 0.00 0.38 0.24 0.00 -0.43 0.25 0.00 10 11 12 AG AG BU Frequencies -- 3167.7068 3222.6299 3248.1627 Red. masses -- 1.0737 1.1150 1.1176 Frc consts -- 6.3476 6.8223 6.9474 IR Inten -- 0.0000 0.0000 33.5278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 2 1 -0.43 -0.26 0.00 0.42 0.27 0.00 -0.42 -0.27 0.00 3 1 0.43 -0.26 0.00 0.42 -0.27 0.00 -0.42 0.27 0.00 4 6 0.00 -0.05 0.00 0.07 0.00 0.00 0.07 0.00 0.00 5 1 0.43 0.26 0.00 -0.42 -0.27 0.00 -0.42 -0.27 0.00 6 1 -0.43 0.26 0.00 -0.42 0.27 0.00 -0.42 0.27 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.27869 60.08670 72.36539 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 7.05400 1.44148 1.19690 Rotational constants (GHZ): 146.98160 30.03562 24.93929 Zero-point vibrational energy 134486.0 (Joules/Mol) 32.14293 (Kcal/Mol) Vibrational temperatures: 1200.68 1375.36 1404.14 1539.25 1795.36 (Kelvin) 2007.92 2149.86 2474.24 4535.42 4557.62 4636.64 4673.38 Zero-point correction= 0.051223 (Hartree/Particle) Thermal correction to Energy= 0.054265 Thermal correction to Enthalpy= 0.055209 Thermal correction to Gibbs Free Energy= 0.029693 Sum of electronic and zero-point Energies= -78.536236 Sum of electronic and thermal Energies= -78.533194 Sum of electronic and thermal Enthalpies= -78.532249 Sum of electronic and thermal Free Energies= -78.557766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.052 8.090 53.703 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.241 Vibrational 32.274 2.129 0.535 Q Log10(Q) Ln(Q) Total Bot 0.219851D-13 -13.657871 -31.448411 Total V=0 0.799898D+10 9.903034 22.802580 Vib (Bot) 0.288178D-23 -23.540338 -54.203632 Vib (V=0) 0.104850D+01 0.020567 0.047358 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.130782D+04 3.116547 7.176115 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002378 -0.000199952 0.000000000 2 1 0.000031065 0.000008043 0.000000000 3 1 -0.000029340 0.000007551 0.000000000 4 6 0.000002378 0.000199952 0.000000000 5 1 -0.000031065 -0.000008043 0.000000000 6 1 0.000029340 -0.000007551 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199952 RMS 0.000068259 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000184357 RMS 0.000050349 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 0.36084 R2 0.00269 0.36084 R3 0.00712 0.00712 0.64984 R4 -0.00042 0.00075 0.00712 0.36084 R5 0.00075 -0.00042 0.00712 0.00269 0.36084 A1 0.00719 0.00719 -0.02153 -0.00098 -0.00098 A2 0.00438 -0.01157 0.01077 0.00439 -0.00342 A3 -0.01157 0.00438 0.01077 -0.00342 0.00439 A4 0.00439 -0.00342 0.01077 0.00438 -0.01157 A5 -0.00342 0.00439 0.01077 -0.01157 0.00438 A6 -0.00098 -0.00098 -0.02153 0.00719 0.00719 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 0.07464 A2 -0.03732 0.08250 A3 -0.03732 -0.04518 0.08250 A4 -0.00143 0.01066 -0.00923 0.08250 A5 -0.00143 -0.00923 0.01066 -0.04518 0.08250 A6 0.00287 -0.00143 -0.00143 -0.03732 -0.03732 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 0.07464 D1 0.00000 0.03200 D2 0.00000 0.00831 0.02508 D3 0.00000 0.00831 -0.00846 0.02508 D4 0.00000 -0.01538 0.00831 0.00831 0.03200 ITU= 0 Eigenvalues --- 0.03325 0.03354 0.04738 0.10688 0.10753 Eigenvalues --- 0.11312 0.14491 0.35958 0.35965 0.36378 Eigenvalues --- 0.36398 0.65306 Angle between quadratic step and forces= 15.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.32D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05495 0.00003 0.00000 0.00009 0.00009 2.05504 R2 2.05495 0.00003 0.00000 0.00008 0.00008 2.05504 R3 2.51541 -0.00018 0.00000 -0.00028 -0.00028 2.51513 R4 2.05495 0.00003 0.00000 0.00009 0.00009 2.05504 R5 2.05495 0.00003 0.00000 0.00008 0.00008 2.05504 A1 2.02925 0.00001 0.00000 0.00005 0.00005 2.02929 A2 2.12697 -0.00001 0.00000 -0.00003 -0.00003 2.12695 A3 2.12696 -0.00001 0.00000 -0.00002 -0.00002 2.12695 A4 2.12697 -0.00001 0.00000 -0.00003 -0.00003 2.12695 A5 2.12696 -0.00001 0.00000 -0.00002 -0.00002 2.12695 A6 2.02925 0.00001 0.00000 0.00005 0.00005 2.02929 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 0.000184 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.000141 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-3.211717D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0874 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0874 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3311 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0874 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0874 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2673 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8666 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8661 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.8666 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.8661 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.2673 -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-284|Freq|RB3LYP|6-31G(d)|C2H4|ZG1312|03-Dec -2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-0.001160749,0.6655489963,0.|H,0.9 213702751,1.2412620141,0.|H,-0.925701955,1.2380336554,0.|C,0.001160749 ,-0.6655489963,0.|H,-0.9213702751,-1.2412620141,0.|H,0.925701955,-1.23 80336554,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-78.5874587|RMSD=0 .000e+000|RMSF=6.826e-005|ZeroPoint=0.051223|Thermal=0.0542651|Dipole= 0.,0.,0.|DipoleDeriv=0.1358961,0.0002146,0.,0.0002146,0.0117873,0.,0., 0.,-0.2710403,-0.0677068,-0.0785197,0.,-0.0589548,-0.0061322,0.,0.,0., 0.1355205,-0.0681893,0.0783051,0.,0.0587401,-0.0056551,0.,0.,0.,0.1355 198,0.1358961,0.0002146,0.,0.0002146,0.0117874,0.,0.,0.,-0.2710403,-0. 0677068,-0.0785197,0.,-0.0589548,-0.0061322,0.,0.,0.,0.1355205,-0.0681 893,0.0783051,0.,0.0587401,-0.0056551,0.,0.,0.,0.1355198|Polar=20.4056 692,-0.0181447,30.7832447,0.,0.,8.5113518|PG=C02H [SGH(C2H4)]|NImag=0| |0.64113462,-0.00041214,0.87995096,0.,0.,0.10755972,-0.26641096,-0.125 18268,0.,0.27631415,-0.12146926,-0.13259489,0.,0.13682227,0.13940501,0 .,0.,-0.03605523,0.,0.,0.02418902,-0.26726744,0.12470840,0.,-0.0169967 3,0.01383858,0.,0.27726503,0.12099496,-0.13173271,0.,-0.01393407,0.010 34537,0.,-0.13633714,0.13844894,0.,0.,-0.03605625,0.,0.,0.00236911,0., 0.,0.02418983,-0.11568184,0.00082453,0.,0.00416273,-0.03015466,0.,0.00 406289,0.03021657,0.,0.64113462,0.00082453,-0.58855944,0.,0.00169169,- 0.01358164,0.,-0.00162980,-0.01348227,0.,-0.00041214,0.87995096,0.,0., -0.04535701,0.,0.,0.00495428,0.,0.,0.00495449,0.,0.,0.10755972,0.00416 273,0.00169169,0.,0.00155874,0.00078309,0.,0.00137207,-0.00018029,0.,- 0.26641096,-0.12518268,0.,0.27631415,-0.03015466,-0.01358164,0.,0.0007 8309,-0.00502676,0.,0.00017998,0.00145291,0.,-0.12146926,-0.13259489,0 .,0.13682227,0.13940501,0.,0.,0.00495428,0.,0.,0.01318754,0.,0.,-0.008 64471,0.,0.,-0.03605523,0.,0.,0.02418902,0.00406289,-0.00162980,0.,0.0 0137207,0.00017998,0.,0.00156418,-0.00076003,0.,-0.26726744,0.12470840 ,0.,-0.01699673,0.01383858,0.,0.27726503,0.03021657,-0.01348227,0.,-0. 00018029,0.00145291,0.,-0.00076003,-0.00503224,0.,0.12099496,-0.131732 71,0.,-0.01393407,0.01034537,0.,-0.13633714,0.13844894,0.,0.,0.0049544 9,0.,0.,-0.00864471,0.,0.,0.01318753,0.,0.,-0.03605625,0.,0.,0.0023691 1,0.,0.,0.02418983||0.00000238,0.00019995,0.,-0.00003106,-0.00000804,0 .,0.00002934,-0.00000755,0.,-0.00000238,-0.00019995,0.,0.00003106,0.00 000804,0.,-0.00002934,0.00000755,0.|||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 03 12:46:57 2015.