Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8904. 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) buta 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. 0.72468 0.57497 H 0. 1.18346 1.58058 C 0. 1.50286 -0.50986 H 0. 2.59826 -0.43806 H 0. 1.10587 -1.53321 C 0. -0.72468 0.57497 H 0. -1.18346 1.58058 C 0. -1.50286 -0.50986 H 0. -1.10587 -1.53321 H 0. -2.59826 -0.43806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1053 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3351 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4494 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0978 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0977 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1053 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3351 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0977 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0978 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8237 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.5235 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 125.6528 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.9025 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.1448 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 114.9526 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 114.5235 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 125.6528 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.8237 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.1448 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 121.9025 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 114.9526 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 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 0.724679 0.574974 2 1 0 0.000000 1.183458 1.580579 3 6 0 0.000000 1.502856 -0.509859 4 1 0 0.000000 2.598265 -0.438057 5 1 0 0.000000 1.105874 -1.533214 6 6 0 0.000000 -0.724679 0.574974 7 1 0 0.000000 -1.183458 1.580579 8 6 0 0.000000 -1.502856 -0.509859 9 1 0 0.000000 -1.105874 -1.533214 10 1 0 0.000000 -2.598265 -0.438057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105314 0.000000 3 C 1.335073 2.114697 0.000000 4 H 2.129919 2.465070 1.097760 0.000000 5 H 2.142374 3.114759 1.097657 1.851108 0.000000 6 C 1.449357 2.156902 2.477654 3.473929 2.792020 7 H 2.156902 2.366915 3.403852 4.286760 3.864808 8 C 2.477654 3.403852 3.005711 4.101749 2.802271 9 H 2.792020 3.864808 2.802271 3.862643 2.211747 10 H 3.473929 4.286760 4.101749 5.196530 3.862643 6 7 8 9 10 6 C 0.000000 7 H 1.105314 0.000000 8 C 1.335073 2.114697 0.000000 9 H 2.142374 3.114759 1.097657 0.000000 10 H 2.129919 2.465070 1.097760 1.851108 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V 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 0.724679 0.574974 2 1 0 0.000000 1.183458 1.580579 3 6 0 0.000000 1.502856 -0.509859 4 1 0 0.000000 2.598265 -0.438057 5 1 0 0.000000 1.105874 -1.533214 6 6 0 0.000000 -0.724679 0.574974 7 1 0 0.000000 -1.183458 1.580579 8 6 0 0.000000 -1.502856 -0.509859 9 1 0 0.000000 -1.105874 -1.533214 10 1 0 0.000000 -2.598265 -0.438057 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7780570 5.8967031 4.5931822 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.0878044645 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 72 RedAO= T EigKep= 2.67D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=4448754. 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) = -155.984327116 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4417848. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 15 vectors produced by pass 0 Test12= 4.75D-15 5.56D-09 XBig12= 1.11D-01 1.89D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 4.75D-15 5.56D-09 XBig12= 3.06D-02 1.12D-01. 15 vectors produced by pass 2 Test12= 4.75D-15 5.56D-09 XBig12= 1.24D-03 1.24D-02. 15 vectors produced by pass 3 Test12= 4.75D-15 5.56D-09 XBig12= 2.40D-05 1.08D-03. 15 vectors produced by pass 4 Test12= 4.75D-15 5.56D-09 XBig12= 7.14D-08 5.03D-05. 14 vectors produced by pass 5 Test12= 4.75D-15 5.56D-09 XBig12= 1.04D-10 2.08D-06. 3 vectors produced by pass 6 Test12= 4.75D-15 5.56D-09 XBig12= 8.31D-14 7.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 92 with 15 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 (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19131 -10.19095 -10.18384 -10.18384 -0.80272 Alpha occ. eigenvalues -- -0.72147 -0.61906 -0.52266 -0.48709 -0.44004 Alpha occ. eigenvalues -- -0.41031 -0.35818 -0.34662 -0.32082 -0.22596 Alpha virt. eigenvalues -- -0.03053 0.09716 0.09966 0.10984 0.15217 Alpha virt. eigenvalues -- 0.18850 0.20652 0.20671 0.30697 0.34542 Alpha virt. eigenvalues -- 0.44457 0.46973 0.52602 0.53656 0.58981 Alpha virt. eigenvalues -- 0.59674 0.62556 0.63803 0.67780 0.69214 Alpha virt. eigenvalues -- 0.69243 0.82542 0.84944 0.87648 0.87794 Alpha virt. eigenvalues -- 0.93194 0.96502 0.98074 1.07340 1.07568 Alpha virt. eigenvalues -- 1.18844 1.22366 1.34124 1.45299 1.47671 Alpha virt. eigenvalues -- 1.52393 1.65885 1.75487 1.78638 1.87377 Alpha virt. eigenvalues -- 1.95418 2.00448 2.09867 2.19013 2.20836 Alpha virt. eigenvalues -- 2.25708 2.28206 2.54807 2.55774 2.56167 Alpha virt. eigenvalues -- 2.63051 2.88064 3.08647 4.07512 4.14472 Alpha virt. eigenvalues -- 4.19620 4.47681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.745859 0.362779 0.653723 -0.020365 -0.029582 0.453659 2 H 0.362779 0.613127 -0.055233 -0.007525 0.005580 -0.044419 3 C 0.653723 -0.055233 5.066990 0.362515 0.362822 -0.041119 4 H -0.020365 -0.007525 0.362515 0.562017 -0.043231 0.004569 5 H -0.029582 0.005580 0.362822 -0.043231 0.568243 -0.013783 6 C 0.453659 -0.044419 -0.041119 0.004569 -0.013783 4.745859 7 H -0.044419 -0.007378 0.006857 -0.000171 0.000026 0.362779 8 C -0.041119 0.006857 -0.025041 0.000141 0.005688 0.653723 9 H -0.013783 0.000026 0.005688 -0.000111 0.004200 -0.029582 10 H 0.004569 -0.000171 0.000141 0.000000 -0.000111 -0.020365 7 8 9 10 1 C -0.044419 -0.041119 -0.013783 0.004569 2 H -0.007378 0.006857 0.000026 -0.000171 3 C 0.006857 -0.025041 0.005688 0.000141 4 H -0.000171 0.000141 -0.000111 0.000000 5 H 0.000026 0.005688 0.004200 -0.000111 6 C 0.362779 0.653723 -0.029582 -0.020365 7 H 0.613127 -0.055233 0.005580 -0.007525 8 C -0.055233 5.066990 0.362822 0.362515 9 H 0.005580 0.362822 0.568243 -0.043231 10 H -0.007525 0.362515 -0.043231 0.562017 Mulliken charges: 1 1 C -0.071321 2 H 0.126355 3 C -0.337343 4 H 0.142161 5 H 0.140148 6 C -0.071321 7 H 0.126355 8 C -0.337343 9 H 0.140148 10 H 0.142161 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055035 3 C -0.055035 6 C 0.055035 8 C -0.055035 APT charges: 1 1 C -0.639819 2 H 0.436033 3 C -0.685983 4 H 0.561860 5 H 0.327909 6 C -0.639819 7 H 0.436033 8 C -0.685983 9 H 0.327909 10 H 0.561860 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.203786 3 C 0.203786 6 C -0.203786 8 C 0.203786 Electronic spatial extent (au): = 302.0476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0715 Tot= 0.0715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9116 YY= -23.0222 ZZ= -22.3621 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4796 YY= 1.4098 ZZ= 2.0698 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.5024 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2151 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1868 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.8783 YYYY= -255.1027 ZZZZ= -97.6886 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.1067 XXZZ= -23.5685 YYZZ= -62.7254 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.050878044645D+02 E-N=-5.706149795114D+02 KE= 1.543719866182D+02 Symmetry A1 KE= 7.611048736848D+01 Symmetry A2 KE= 2.273374106354D+00 Symmetry B1 KE= 1.973604794081D+00 Symmetry B2 KE= 7.401452034930D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 21.438 0.000 90.346 0.000 0.000 73.288 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 0.000000000 0.012064917 0.011210286 2 1 0.000000000 -0.001031818 -0.010662199 3 6 0.000000000 0.014884732 -0.008737563 4 1 0.000000000 -0.007633008 0.000818207 5 1 0.000000000 0.001276217 0.007371269 6 6 0.000000000 -0.012064917 0.011210286 7 1 0.000000000 0.001031818 -0.010662199 8 6 0.000000000 -0.014884732 -0.008737563 9 1 0.000000000 -0.001276217 0.007371269 10 1 0.000000000 0.007633008 0.000818207 ------------------------------------------------------------------- Cartesian Forces: Max 0.014884732 RMS 0.007297382 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019561041 RMS 0.005897947 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00422 0.02431 0.02588 0.02791 0.02969 Eigenvalues --- 0.03797 0.03822 0.10540 0.11069 0.11143 Eigenvalues --- 0.11531 0.13654 0.13952 0.17845 0.23672 Eigenvalues --- 0.32337 0.32359 0.33807 0.33892 0.34292 Eigenvalues --- 0.34379 0.41311 0.62993 0.64114 RFO step: Lambda=-4.22098619D-03 EMin=-4.22098321D-03 I= 1 Eig= -4.22D-03 Dot1= 5.15D-16 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.15D-16. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.76D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12368146 RMS(Int)= 0.03420122 Iteration 2 RMS(Cart)= 0.05350665 RMS(Int)= 0.00122425 Iteration 3 RMS(Cart)= 0.00193577 RMS(Int)= 0.00003705 Iteration 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.00003704 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003704 ClnCor: largest displacement from symmetrization is 5.41D-01 for atom 9. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08874 -0.01013 0.00000 0.00000 0.00000 2.08874 R2 2.52292 0.00542 0.00000 0.00000 0.00000 2.52292 R3 2.73889 0.01956 0.00000 0.00000 0.00000 2.73889 R4 2.07447 -0.00756 0.00000 0.00000 0.00000 2.07447 R5 2.07427 -0.00733 0.00000 0.00000 0.00000 2.07427 R6 2.08874 -0.01013 0.00000 0.00000 0.00000 2.08874 R7 2.52292 0.00542 0.00000 0.00000 0.00000 2.52292 R8 2.07427 -0.00733 0.00000 0.00000 0.00000 2.07427 R9 2.07447 -0.00756 0.00000 0.00000 0.00000 2.07447 A1 2.09132 -0.00788 0.00000 0.00000 -0.00008 2.09124 A2 1.99881 -0.00059 0.00000 0.00000 -0.00008 1.99873 A3 2.19306 0.00847 0.00000 0.00000 -0.00008 2.19298 A4 2.12760 -0.00080 0.00000 0.00000 -0.00004 2.12756 A5 2.14928 -0.00113 0.00000 0.00000 -0.00004 2.14924 A6 2.00630 0.00193 0.00000 0.00000 -0.00004 2.00626 A7 1.99881 -0.00059 0.00000 0.00000 -0.00008 1.99873 A8 2.19306 0.00847 0.00000 0.00000 -0.00008 2.19298 A9 2.09132 -0.00788 0.00000 0.00000 -0.00008 2.09124 A10 2.14928 -0.00113 0.00000 0.00000 -0.00004 2.14924 A11 2.12760 -0.00080 0.00000 0.00000 -0.00004 2.12756 A12 2.00630 0.00193 0.00000 0.00000 -0.00004 2.00626 D1 0.00000 0.00000 0.00000 -0.04353 -0.04353 -0.04353 D2 3.14159 0.00000 0.00000 -0.06085 -0.06085 3.08074 D3 3.14159 0.00000 0.00000 -0.01903 -0.01903 3.12256 D4 0.00000 0.00000 0.00000 -0.03636 -0.03636 -0.03636 D5 0.00000 0.00000 0.00000 -0.27004 -0.27004 -0.27004 D6 3.14159 0.00000 0.00000 -0.29340 -0.29340 2.84819 D7 3.14159 0.00000 0.00000 -0.29340 -0.29340 2.84819 D8 0.00000 0.00000 0.00000 -0.31677 -0.31676 -0.31676 D9 0.00000 0.00000 0.00000 -0.03636 -0.03636 -0.03636 D10 3.14159 0.00000 0.00000 -0.01903 -0.01903 3.12256 D11 3.14159 0.00000 0.00000 -0.06085 -0.06085 3.08074 D12 0.00000 0.00000 0.00000 -0.04353 -0.04353 -0.04353 Item Value Threshold Converged? Maximum Force 0.019561 0.000450 NO RMS Force 0.005898 0.000300 NO Maximum Displacement 0.540774 0.001800 NO RMS Displacement 0.174113 0.001200 NO Predicted change in Energy=-7.597768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051334 0.722858 0.565759 2 1 0 -0.218858 1.170818 1.562246 3 6 0 0.064229 1.511117 -0.505555 4 1 0 -0.042100 2.601600 -0.437588 5 1 0 0.286165 1.129272 -1.510438 6 6 0 0.051334 -0.722858 0.565759 7 1 0 0.218858 -1.170818 1.562246 8 6 0 -0.064229 -1.511117 -0.505555 9 1 0 -0.286165 -1.129272 -1.510438 10 1 0 0.042100 -2.601600 -0.437588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105314 0.000000 3 C 1.335073 2.114650 0.000000 4 H 2.129897 2.465303 1.097760 0.000000 5 H 2.142351 3.114187 1.097657 1.851085 0.000000 6 C 1.449357 2.156849 2.477605 3.473824 2.792154 7 H 2.156849 2.382195 3.390057 4.277683 3.838792 8 C 2.477605 3.390057 3.024964 4.113338 2.846791 9 H 2.792154 3.838792 2.846791 3.889727 2.329931 10 H 3.473824 4.277683 4.113338 5.203881 3.889727 6 7 8 9 10 6 C 0.000000 7 H 1.105314 0.000000 8 C 1.335073 2.114650 0.000000 9 H 2.142351 3.114187 1.097657 0.000000 10 H 2.129897 2.465303 1.097760 1.851085 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C02V [SGV(C4H6)] New FWG=C02 [X(C4H6)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055506 0.722550 0.567396 2 1 0 -0.225613 1.169535 1.563884 3 6 0 0.055506 1.511463 -0.503918 4 1 0 -0.057116 2.601313 -0.435950 5 1 0 0.279642 1.130905 -1.508800 6 6 0 0.055506 -0.722550 0.567396 7 1 0 0.225613 -1.169535 1.563884 8 6 0 -0.055506 -1.511463 -0.503918 9 1 0 -0.279642 -1.130905 -1.508800 10 1 0 0.057116 -2.601313 -0.435950 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9545315 5.8258596 4.5921350 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.0024979076 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 72 RedAO= T EigKep= 2.08D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ex i)\Ex i) buta am1-631 tri.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002924 Ang= 0.34 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=5223762. 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) = -155.984891113 A.U. after 12 cycles NFock= 12 Conv=0.67D-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 -0.002014340 0.011167856 0.011150725 2 1 0.000594479 -0.000877517 -0.010332088 3 6 0.001450405 0.014224843 -0.008998068 4 1 0.000507551 -0.007469101 0.000923057 5 1 -0.001586935 0.000395893 0.007256374 6 6 0.002014340 -0.011167856 0.011150725 7 1 -0.000594479 0.000877517 -0.010332088 8 6 -0.001450405 -0.014224843 -0.008998068 9 1 0.001586935 -0.000395893 0.007256374 10 1 -0.000507551 0.007469101 0.000923057 ------------------------------------------------------------------- Cartesian Forces: Max 0.014224843 RMS 0.007111657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017472450 RMS 0.005261505 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00266 0.02418 0.02588 0.02749 0.02969 Eigenvalues --- 0.03791 0.03822 0.10540 0.11069 0.11107 Eigenvalues --- 0.11484 0.13652 0.13842 0.17844 0.21129 Eigenvalues --- 0.32202 0.32337 0.33807 0.33892 0.34292 Eigenvalues --- 0.34363 0.39633 0.62710 0.64114 RFO step: Lambda=-3.61847759D-03 EMin=-2.66098857D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12320333 RMS(Int)= 0.06011720 Iteration 2 RMS(Cart)= 0.09412829 RMS(Int)= 0.00363897 Iteration 3 RMS(Cart)= 0.00530851 RMS(Int)= 0.00008087 Iteration 4 RMS(Cart)= 0.00001123 RMS(Int)= 0.00008067 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008067 ClnCor: largest displacement from symmetrization is 2.98D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08874 -0.00976 0.00000 -0.02897 -0.02897 2.05977 R2 2.52292 0.00491 0.00000 0.00839 0.00839 2.53132 R3 2.73889 0.01747 0.00000 0.03388 0.03388 2.77277 R4 2.07447 -0.00741 0.00000 -0.02249 -0.02249 2.05198 R5 2.07427 -0.00710 0.00000 -0.01991 -0.01991 2.05436 R6 2.08874 -0.00976 0.00000 -0.02897 -0.02897 2.05977 R7 2.52292 0.00491 0.00000 0.00839 0.00839 2.53132 R8 2.07427 -0.00710 0.00000 -0.01991 -0.01991 2.05436 R9 2.07447 -0.00741 0.00000 -0.02249 -0.02249 2.05198 A1 2.09124 -0.00623 0.00000 -0.02010 -0.02015 2.07109 A2 1.99873 0.00095 0.00000 0.02078 0.02071 2.01945 A3 2.19298 0.00528 0.00000 -0.00108 -0.00114 2.19184 A4 2.12756 -0.00042 0.00000 -0.00568 -0.00570 2.12186 A5 2.14924 -0.00208 0.00000 -0.02534 -0.02536 2.12388 A6 2.00626 0.00249 0.00000 0.03085 0.03083 2.03709 A7 1.99873 0.00095 0.00000 0.02078 0.02071 2.01945 A8 2.19298 0.00528 0.00000 -0.00108 -0.00114 2.19184 A9 2.09124 -0.00623 0.00000 -0.02010 -0.02015 2.07109 A10 2.14924 -0.00208 0.00000 -0.02534 -0.02536 2.12388 A11 2.12756 -0.00042 0.00000 -0.00568 -0.00570 2.12186 A12 2.00626 0.00249 0.00000 0.03085 0.03083 2.03709 D1 -0.04353 0.00009 0.00000 -0.04051 -0.04041 -0.08393 D2 3.08074 0.00023 0.00000 -0.05247 -0.05236 3.02838 D3 3.12256 -0.00003 0.00000 -0.01943 -0.01954 3.10302 D4 -0.03636 0.00011 0.00000 -0.03139 -0.03150 -0.06785 D5 -0.27004 -0.00072 0.00000 -0.35031 -0.35009 -0.62013 D6 2.84819 -0.00070 0.00000 -0.37090 -0.37090 2.47729 D7 2.84819 -0.00070 0.00000 -0.37090 -0.37090 2.47729 D8 -0.31676 -0.00069 0.00000 -0.39149 -0.39171 -0.70848 D9 -0.03636 0.00011 0.00000 -0.03139 -0.03150 -0.06785 D10 3.12256 -0.00003 0.00000 -0.01943 -0.01954 3.10302 D11 3.08074 0.00023 0.00000 -0.05247 -0.05236 3.02838 D12 -0.04353 0.00009 0.00000 -0.04051 -0.04041 -0.08393 Item Value Threshold Converged? Maximum Force 0.017472 0.000450 NO RMS Force 0.005262 0.000300 NO Maximum Displacement 0.610346 0.001800 NO RMS Displacement 0.214211 0.001200 NO Predicted change in Energy=-2.819990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111168 0.725172 0.532696 2 1 0 -0.479013 1.147087 1.467975 3 6 0 0.144247 1.552871 -0.489056 4 1 0 -0.078773 2.613973 -0.430602 5 1 0 0.609147 1.200976 -1.406589 6 6 0 0.111168 -0.725172 0.532696 7 1 0 0.479013 -1.147087 1.467975 8 6 0 -0.144247 -1.552871 -0.489056 9 1 0 -0.609147 -1.200976 -1.406589 10 1 0 0.078773 -2.613973 -0.430602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089986 0.000000 3 C 1.339515 2.093582 0.000000 4 H 2.120510 2.432394 1.085860 0.000000 5 H 2.122750 3.074103 1.087119 1.849958 0.000000 6 C 1.467286 2.174491 2.496908 3.480504 2.778282 7 H 2.174491 2.486170 3.351389 4.249857 3.713953 8 C 2.496908 3.351389 3.119113 4.167768 2.998856 9 H 2.778282 3.713953 2.998856 3.973371 2.693253 10 H 3.480504 4.249857 4.167768 5.230319 3.973371 6 7 8 9 10 6 C 0.000000 7 H 1.089986 0.000000 8 C 1.339515 2.093582 0.000000 9 H 2.122750 3.074103 1.087119 0.000000 10 H 2.120510 2.432394 1.085860 1.849958 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121685 0.723481 0.539854 2 1 0 -0.495617 1.140011 1.475133 3 6 0 0.121685 1.554802 -0.481898 4 1 0 -0.116717 2.612554 -0.423443 5 1 0 0.591645 1.209693 -1.399430 6 6 0 0.121685 -0.723481 0.539854 7 1 0 0.495617 -1.140011 1.475133 8 6 0 -0.121685 -1.554802 -0.481898 9 1 0 -0.591645 -1.209693 -1.399430 10 1 0 0.116717 -2.612554 -0.423443 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8380100 5.5024732 4.5442843 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.5569406233 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 72 RedAO= T EigKep= 2.68D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ex i)\Ex i) buta am1-631 tri.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002825 Ang= 0.32 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=5223762. 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) = -155.986030351 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0103 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 0.000581811 0.001617959 -0.000391672 2 1 -0.001418986 0.000468353 0.000301176 3 6 0.000212384 -0.000989372 0.000164052 4 1 0.000719532 0.000515107 0.000585734 5 1 -0.001697937 -0.000734982 -0.000659291 6 6 -0.000581811 -0.001617959 -0.000391672 7 1 0.001418986 -0.000468353 0.000301176 8 6 -0.000212384 0.000989372 0.000164052 9 1 0.001697937 0.000734982 -0.000659291 10 1 -0.000719532 -0.000515107 0.000585734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001697937 RMS 0.000874382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001992433 RMS 0.000977303 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.14D-03 DEPred=-2.82D-03 R= 4.04D-01 Trust test= 4.04D-01 RLast= 7.57D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.23908 0.01099 0.02478 0.02587 0.02969 Eigenvalues --- 0.03424 0.03822 0.03878 0.10539 0.11069 Eigenvalues --- 0.11363 0.12365 0.13648 0.15328 0.17844 Eigenvalues --- 0.21352 0.32337 0.33282 0.33807 0.33922 Eigenvalues --- 0.34292 0.36782 0.61021 0.64114 RFO step: Lambda=-2.39315727D-01 EMin=-2.39080742D-01 I= 1 Eig= -2.39D-01 Dot1= 4.50D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.50D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.49D-03. Quartic linear search produced a step of -0.26459. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.18504575 RMS(Int)= 0.01861976 Iteration 2 RMS(Cart)= 0.02944863 RMS(Int)= 0.00040765 Iteration 3 RMS(Cart)= 0.00013751 RMS(Int)= 0.00039733 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00039733 ClnCor: largest displacement from symmetrization is 3.81D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05977 0.00092 0.00766 -0.19130 -0.18364 1.87614 R2 2.53132 -0.00096 -0.00222 0.05862 0.05640 2.58772 R3 2.77277 0.00111 -0.00896 0.29475 0.28579 3.05856 R4 2.05198 0.00039 0.00595 -0.14417 -0.13822 1.91375 R5 2.05436 0.00007 0.00527 -0.13298 -0.12771 1.92665 R6 2.05977 0.00092 0.00766 -0.19130 -0.18364 1.87614 R7 2.53132 -0.00096 -0.00222 0.05862 0.05640 2.58772 R8 2.05436 0.00007 0.00527 -0.13298 -0.12771 1.92665 R9 2.05198 0.00039 0.00595 -0.14417 -0.13822 1.91375 A1 2.07109 0.00054 0.00533 -0.13928 -0.13402 1.93707 A2 2.01945 0.00103 -0.00548 0.04558 0.04005 2.05950 A3 2.19184 -0.00154 0.00030 0.09431 0.09456 2.28640 A4 2.12186 -0.00005 0.00151 -0.02521 -0.02374 2.09812 A5 2.12388 -0.00034 0.00671 -0.06366 -0.05699 2.06689 A6 2.03709 0.00041 -0.00816 0.08925 0.08105 2.11814 A7 2.01945 0.00103 -0.00548 0.04558 0.04005 2.05950 A8 2.19184 -0.00154 0.00030 0.09431 0.09456 2.28640 A9 2.07109 0.00054 0.00533 -0.13928 -0.13402 1.93707 A10 2.12388 -0.00034 0.00671 -0.06366 -0.05699 2.06689 A11 2.12186 -0.00005 0.00151 -0.02521 -0.02374 2.09812 A12 2.03709 0.00041 -0.00816 0.08925 0.08105 2.11814 D1 -0.08393 0.00116 0.01069 0.02799 0.03810 -0.04584 D2 3.02838 0.00199 0.01385 0.04581 0.05908 3.08746 D3 3.10302 0.00053 0.00517 0.01042 0.01617 3.11919 D4 -0.06785 0.00137 0.00833 0.02824 0.03715 -0.03070 D5 -0.62013 0.00023 0.09263 0.06166 0.15319 -0.46695 D6 2.47729 0.00083 0.09814 0.07444 0.17258 2.64986 D7 2.47729 0.00083 0.09814 0.07444 0.17258 2.64986 D8 -0.70848 0.00143 0.10364 0.08722 0.19197 -0.51651 D9 -0.06785 0.00137 0.00833 0.02824 0.03715 -0.03070 D10 3.10302 0.00053 0.00517 0.01042 0.01617 3.11919 D11 3.02838 0.00199 0.01385 0.04581 0.05908 3.08746 D12 -0.08393 0.00116 0.01069 0.02799 0.03810 -0.04584 Item Value Threshold Converged? Maximum Force 0.001992 0.000450 NO RMS Force 0.000977 0.000300 NO Maximum Displacement 0.362777 0.001800 NO RMS Displacement 0.201458 0.001200 NO Predicted change in Energy=-4.783803D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069032 0.806310 0.511322 2 1 0 -0.310861 1.253418 1.364131 3 6 0 0.117309 1.723947 -0.487862 4 1 0 -0.034618 2.709231 -0.309749 5 1 0 0.417173 1.390330 -1.403418 6 6 0 0.069032 -0.806310 0.511322 7 1 0 0.310861 -1.253418 1.364131 8 6 0 -0.117309 -1.723947 -0.487862 9 1 0 -0.417173 -1.390330 -1.403418 10 1 0 0.034618 -2.709231 -0.309749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 0.992810 0.000000 3 C 1.369362 1.958215 0.000000 4 H 2.072789 2.235526 1.012715 0.000000 5 H 2.060025 2.864979 1.019539 1.771927 0.000000 6 C 1.618519 2.261433 2.720827 3.611638 2.934733 7 H 2.261433 2.582783 3.511701 4.315532 3.828842 8 C 2.720827 3.511701 3.455868 4.437526 3.289777 9 H 2.934733 3.828842 3.289777 4.260148 2.903137 10 H 3.611638 4.315532 4.437526 5.418905 4.260148 6 7 8 9 10 6 C 0.000000 7 H 0.992810 0.000000 8 C 1.369362 1.958215 0.000000 9 H 2.060025 2.864979 1.019539 0.000000 10 H 2.072789 2.235526 1.012715 1.771927 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084401 0.804846 0.525207 2 1 0 -0.334715 1.247260 1.378016 3 6 0 0.084401 1.725871 -0.473977 4 1 0 -0.086294 2.708078 -0.295864 5 1 0 0.390575 1.398035 -1.389533 6 6 0 0.084401 -0.804846 0.525207 7 1 0 0.334715 -1.247260 1.378016 8 6 0 -0.084401 -1.725871 -0.473977 9 1 0 -0.390575 -1.398035 -1.389533 10 1 0 0.086294 -2.708078 -0.295864 --------------------------------------------------------------------- Rotational constants (GHZ): 24.3370732 4.6035007 3.9232200 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.9883279523 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 72 RedAO= T EigKep= 3.13D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ex i)\Ex i) buta am1-631 tri.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.000000 -0.004600 Ang= -0.53 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=5223762. 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) = -155.936792382 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0079 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 0.024757950 -0.059467314 -0.089607573 2 1 -0.022511178 0.023142609 0.082875242 3 6 -0.006969530 -0.086485854 0.051414309 4 1 -0.007950805 0.060038535 0.009673507 5 1 0.015800702 -0.010851261 -0.054355486 6 6 -0.024757950 0.059467314 -0.089607573 7 1 0.022511178 -0.023142609 0.082875242 8 6 0.006969530 0.086485854 0.051414309 9 1 -0.015800702 0.010851261 -0.054355486 10 1 0.007950805 -0.060038535 0.009673507 ------------------------------------------------------------------- Cartesian Forces: Max 0.089607573 RMS 0.049896313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.087094118 RMS 0.034404771 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 ITU= 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99435. Iteration 1 RMS(Cart)= 0.18583569 RMS(Int)= 0.01919813 Iteration 2 RMS(Cart)= 0.02801031 RMS(Int)= 0.00011257 Iteration 3 RMS(Cart)= 0.00013464 RMS(Int)= 0.00000212 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000212 ClnCor: largest displacement from symmetrization is 1.33D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87614 0.08709 0.18260 0.00000 0.18260 2.05874 R2 2.58772 -0.02979 -0.05608 0.00000 -0.05608 2.53164 R3 3.05856 -0.07362 -0.28417 0.00000 -0.28417 2.77438 R4 1.91375 0.06131 0.13744 0.00000 0.13744 2.05120 R5 1.92665 0.05701 0.12699 0.00000 0.12699 2.05364 R6 1.87614 0.08709 0.18260 0.00000 0.18260 2.05874 R7 2.58772 -0.02979 -0.05608 0.00000 -0.05608 2.53164 R8 1.92665 0.05701 0.12699 0.00000 0.12699 2.05364 R9 1.91375 0.06131 0.13744 0.00000 0.13744 2.05120 A1 1.93707 0.02703 0.13326 0.00000 0.13326 2.07033 A2 2.05950 -0.00682 -0.03983 0.00000 -0.03983 2.01967 A3 2.28640 -0.02021 -0.09402 0.00000 -0.09402 2.19237 A4 2.09812 -0.00357 0.02361 0.00000 0.02361 2.12173 A5 2.06689 0.00990 0.05667 0.00000 0.05667 2.12356 A6 2.11814 -0.00632 -0.08059 0.00000 -0.08059 2.03755 A7 2.05950 -0.00682 -0.03983 0.00000 -0.03983 2.01967 A8 2.28640 -0.02021 -0.09402 0.00000 -0.09402 2.19237 A9 1.93707 0.02703 0.13326 0.00000 0.13326 2.07033 A10 2.06689 0.00990 0.05667 0.00000 0.05667 2.12356 A11 2.09812 -0.00357 0.02361 0.00000 0.02361 2.12173 A12 2.11814 -0.00632 -0.08059 0.00000 -0.08059 2.03755 D1 -0.04584 0.00074 -0.03788 0.00000 -0.03788 -0.08372 D2 3.08746 0.00084 -0.05875 0.00000 -0.05874 3.02872 D3 3.11919 0.00076 -0.01608 0.00000 -0.01608 3.10311 D4 -0.03070 0.00085 -0.03694 0.00000 -0.03695 -0.06764 D5 -0.46695 0.00022 -0.15232 0.00000 -0.15231 -0.61926 D6 2.64986 0.00055 -0.17160 0.00000 -0.17160 2.47826 D7 2.64986 0.00055 -0.17160 0.00000 -0.17160 2.47826 D8 -0.51651 0.00088 -0.19088 0.00000 -0.19089 -0.70740 D9 -0.03070 0.00085 -0.03694 0.00000 -0.03695 -0.06764 D10 3.11919 0.00076 -0.01608 0.00000 -0.01608 3.10311 D11 3.08746 0.00084 -0.05875 0.00000 -0.05874 3.02872 D12 -0.04584 0.00074 -0.03788 0.00000 -0.03788 -0.08372 Item Value Threshold Converged? Maximum Force 0.087094 0.000450 NO RMS Force 0.034405 0.000300 NO Maximum Displacement 0.361012 0.001800 NO RMS Displacement 0.200322 0.001200 NO Predicted change in Energy=-9.200646D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110816 0.725658 0.532615 2 1 0 -0.477831 1.147858 1.467451 3 6 0 0.144331 1.553786 -0.489078 4 1 0 -0.078131 2.614542 -0.429906 5 1 0 0.608212 1.201853 -1.406659 6 6 0 0.110816 -0.725658 0.532615 7 1 0 0.477831 -1.147858 1.467451 8 6 0 -0.144331 -1.553786 -0.489078 9 1 0 -0.608212 -1.201853 -1.406659 10 1 0 0.078131 -2.614542 -0.429906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089436 0.000000 3 C 1.339684 2.092814 0.000000 4 H 2.120235 2.431231 1.085446 0.000000 5 H 2.122392 3.072933 1.086737 1.849542 0.000000 6 C 1.468141 2.174968 2.498168 3.481247 2.779116 7 H 2.174968 2.486685 3.352329 4.250260 3.714653 8 C 2.498168 3.352329 3.120950 4.169273 3.000303 9 H 2.779116 3.714653 3.000303 3.974909 2.693973 10 H 3.481247 4.250260 4.169273 5.231418 3.974909 6 7 8 9 10 6 C 0.000000 7 H 1.089436 0.000000 8 C 1.339684 2.092814 0.000000 9 H 2.122392 3.072933 1.086737 0.000000 10 H 2.120235 2.431231 1.085446 1.849542 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121472 0.723950 0.539808 2 1 0 -0.494655 1.140709 1.474644 3 6 0 0.121472 1.555740 -0.481885 4 1 0 -0.116560 2.613110 -0.422713 5 1 0 0.590477 1.210664 -1.399466 6 6 0 0.121472 -0.723950 0.539808 7 1 0 0.494655 -1.140709 1.474644 8 6 0 -0.121472 -1.555740 -0.481885 9 1 0 -0.590477 -1.210664 -1.399466 10 1 0 0.116560 -2.613110 -0.422713 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8498345 5.4969137 4.5404244 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.5400806645 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 72 RedAO= T EigKep= 2.68D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ex i)\Ex i) buta am1-631 tri.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000026 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 0.000000 0.004573 Ang= 0.52 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5223762. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986031850 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0103 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 0.000758381 0.001178657 -0.000807094 2 1 -0.001538884 0.000525372 0.000646647 3 6 0.000159070 -0.001441322 0.000469115 4 1 0.000668547 0.000783595 0.000590831 5 1 -0.001582994 -0.000778508 -0.000899500 6 6 -0.000758381 -0.001178657 -0.000807094 7 1 0.001538884 -0.000525372 0.000646647 8 6 -0.000159070 0.001441322 0.000469115 9 1 0.001582994 0.000778508 -0.000899500 10 1 -0.000668547 -0.000783595 0.000590831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582994 RMS 0.000942761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001986871 RMS 0.001024281 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 ITU= 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00926 0.02471 0.02587 0.02969 0.03230 Eigenvalues --- 0.03822 0.03832 0.10540 0.11069 0.11327 Eigenvalues --- 0.11628 0.13648 0.14139 0.17844 0.21236 Eigenvalues --- 0.32337 0.32911 0.33807 0.33883 0.34292 Eigenvalues --- 0.36236 0.36873 0.62619 0.64114 RFO step: Lambda=-6.25286226D-04 EMin= 9.26207393D-03 Quartic linear search produced a step of -0.02229. Iteration 1 RMS(Cart)= 0.04673057 RMS(Int)= 0.00123022 Iteration 2 RMS(Cart)= 0.00133048 RMS(Int)= 0.00002575 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00002575 ClnCor: largest displacement from symmetrization is 2.06D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05874 0.00128 0.00002 0.00226 0.00228 2.06102 R2 2.53164 -0.00115 -0.00001 -0.00094 -0.00095 2.53069 R3 2.77438 0.00050 -0.00004 0.00592 0.00589 2.78027 R4 2.05120 0.00066 0.00002 0.00120 0.00122 2.05241 R5 2.05364 0.00034 0.00002 -0.00012 -0.00010 2.05353 R6 2.05874 0.00128 0.00002 0.00226 0.00228 2.06102 R7 2.53164 -0.00115 -0.00001 -0.00094 -0.00095 2.53069 R8 2.05364 0.00034 0.00002 -0.00012 -0.00010 2.05353 R9 2.05120 0.00066 0.00002 0.00120 0.00122 2.05241 A1 2.07033 0.00069 0.00002 0.00340 0.00337 2.07370 A2 2.01967 0.00100 -0.00001 0.00091 0.00086 2.02054 A3 2.19237 -0.00167 -0.00001 -0.00366 -0.00372 2.18866 A4 2.12173 -0.00007 0.00000 0.00129 0.00126 2.12299 A5 2.12356 -0.00028 0.00001 0.00150 0.00147 2.12502 A6 2.03755 0.00037 -0.00001 -0.00238 -0.00243 2.03512 A7 2.01967 0.00100 -0.00001 0.00091 0.00086 2.02054 A8 2.19237 -0.00167 -0.00001 -0.00366 -0.00372 2.18866 A9 2.07033 0.00069 0.00002 0.00340 0.00337 2.07370 A10 2.12356 -0.00028 0.00001 0.00150 0.00147 2.12502 A11 2.12173 -0.00007 0.00000 0.00129 0.00126 2.12299 A12 2.03755 0.00037 -0.00001 -0.00238 -0.00243 2.03512 D1 -0.08372 0.00115 0.00000 0.03533 0.03533 -0.04839 D2 3.02872 0.00199 -0.00001 0.05256 0.05256 3.08128 D3 3.10311 0.00054 0.00000 0.01709 0.01708 3.12019 D4 -0.06764 0.00137 0.00000 0.03433 0.03432 -0.03333 D5 -0.61926 0.00023 -0.00002 0.03417 0.03416 -0.58510 D6 2.47826 0.00083 -0.00002 0.05200 0.05198 2.53024 D7 2.47826 0.00083 -0.00002 0.05200 0.05198 2.53024 D8 -0.70740 0.00143 -0.00002 0.06983 0.06979 -0.63761 D9 -0.06764 0.00137 0.00000 0.03433 0.03432 -0.03333 D10 3.10311 0.00054 0.00000 0.01709 0.01708 3.12019 D11 3.02872 0.00199 -0.00001 0.05256 0.05256 3.08128 D12 -0.08372 0.00115 0.00000 0.03533 0.03533 -0.04839 Item Value Threshold Converged? Maximum Force 0.001987 0.000450 NO RMS Force 0.001024 0.000300 NO Maximum Displacement 0.150360 0.001800 NO RMS Displacement 0.046756 0.001200 NO Predicted change in Energy=-3.196858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101241 0.728628 0.544686 2 1 0 -0.447058 1.159272 1.485144 3 6 0 0.130877 1.544109 -0.491905 4 1 0 -0.058953 2.611719 -0.430544 5 1 0 0.528645 1.173865 -1.432956 6 6 0 0.101241 -0.728628 0.544686 7 1 0 0.447058 -1.159272 1.485144 8 6 0 -0.130877 -1.544109 -0.491905 9 1 0 -0.528645 -1.173865 -1.432956 10 1 0 0.058953 -2.611719 -0.430544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090645 0.000000 3 C 1.339182 2.095431 0.000000 4 H 2.121060 2.435177 1.086090 0.000000 5 H 2.122749 3.076934 1.086682 1.848655 0.000000 6 C 1.471255 2.179279 2.498146 3.483483 2.777269 7 H 2.179279 2.484973 3.364070 4.259845 3.737044 8 C 2.498146 3.364070 3.099292 4.156903 2.950921 9 H 2.777269 3.737044 2.950921 3.944121 2.574821 10 H 3.483483 4.259845 4.156903 5.224768 3.944121 6 7 8 9 10 6 C 0.000000 7 H 1.090645 0.000000 8 C 1.339182 2.095431 0.000000 9 H 2.122749 3.076934 1.086682 0.000000 10 H 2.121060 2.435177 1.086090 1.848655 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110732 0.727246 0.548797 2 1 0 -0.462136 1.153344 1.489256 3 6 0 0.110732 1.545684 -0.487794 4 1 0 -0.093002 2.610728 -0.426433 5 1 0 0.513294 1.180659 -1.428845 6 6 0 0.110732 -0.727246 0.548797 7 1 0 0.462136 -1.153344 1.489256 8 6 0 -0.110732 -1.545684 -0.487794 9 1 0 -0.513294 -1.180659 -1.428845 10 1 0 0.093002 -2.610728 -0.426433 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5876541 5.5640337 4.5455246 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.5871819977 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 72 RedAO= T EigKep= 2.57D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ex i)\Ex i) buta am1-631 tri.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000269 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=5223762. 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) = -155.986393669 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0103 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 0.000604098 -0.000298286 -0.000590974 2 1 0.000260403 0.000274451 0.000125522 3 6 -0.000610716 -0.000081603 0.000355589 4 1 -0.000101308 0.000166186 0.000321923 5 1 0.000089360 -0.000471022 -0.000212060 6 6 -0.000604098 0.000298286 -0.000590974 7 1 -0.000260403 -0.000274451 0.000125522 8 6 0.000610716 0.000081603 0.000355589 9 1 -0.000089360 0.000471022 -0.000212060 10 1 0.000101308 -0.000166186 0.000321923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610716 RMS 0.000354444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000703582 RMS 0.000310552 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 6 DE= -3.62D-04 DEPred=-3.20D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.0454D-01 4.5023D-01 Trust test= 1.13D+00 RLast= 1.50D-01 DXMaxT set to 4.50D-01 ITU= 1 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00736 0.02450 0.02588 0.02969 0.03457 Eigenvalues --- 0.03822 0.03852 0.10540 0.11069 0.11306 Eigenvalues --- 0.11629 0.13652 0.14107 0.17844 0.21557 Eigenvalues --- 0.32337 0.32960 0.33807 0.33879 0.34292 Eigenvalues --- 0.36322 0.36759 0.62367 0.64114 RFO step: Lambda=-7.97220459D-05 EMin= 7.36303777D-03 Quartic linear search produced a step of 0.20319. Iteration 1 RMS(Cart)= 0.03013209 RMS(Int)= 0.00039929 Iteration 2 RMS(Cart)= 0.00059924 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000611 ClnCor: largest displacement from symmetrization is 8.89D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06102 0.00013 0.00046 -0.00018 0.00029 2.06131 R2 2.53069 -0.00070 -0.00019 -0.00051 -0.00070 2.52999 R3 2.78027 -0.00044 0.00120 -0.00017 0.00103 2.78129 R4 2.05241 0.00020 0.00025 0.00019 0.00044 2.05285 R5 2.05353 0.00038 -0.00002 0.00102 0.00099 2.05452 R6 2.06102 0.00013 0.00046 -0.00018 0.00029 2.06131 R7 2.53069 -0.00070 -0.00019 -0.00051 -0.00070 2.52999 R8 2.05353 0.00038 -0.00002 0.00102 0.00099 2.05452 R9 2.05241 0.00020 0.00025 0.00019 0.00044 2.05285 A1 2.07370 -0.00022 0.00069 -0.00244 -0.00177 2.07193 A2 2.02054 0.00018 0.00018 -0.00150 -0.00133 2.01921 A3 2.18866 0.00004 -0.00076 0.00396 0.00319 2.19185 A4 2.12299 -0.00019 0.00026 -0.00132 -0.00108 2.12191 A5 2.12502 -0.00027 0.00030 0.00019 0.00048 2.12550 A6 2.03512 0.00046 -0.00049 0.00110 0.00060 2.03572 A7 2.02054 0.00018 0.00018 -0.00150 -0.00133 2.01921 A8 2.18866 0.00004 -0.00076 0.00396 0.00319 2.19185 A9 2.07370 -0.00022 0.00069 -0.00244 -0.00177 2.07193 A10 2.12502 -0.00027 0.00030 0.00019 0.00048 2.12550 A11 2.12299 -0.00019 0.00026 -0.00132 -0.00108 2.12191 A12 2.03512 0.00046 -0.00049 0.00110 0.00060 2.03572 D1 -0.04839 0.00008 0.00718 -0.00256 0.00462 -0.04377 D2 3.08128 0.00010 0.01068 -0.00621 0.00447 3.08576 D3 3.12019 -0.00002 0.00347 -0.00337 0.00010 3.12029 D4 -0.03333 0.00000 0.00697 -0.00702 -0.00004 -0.03337 D5 -0.58510 0.00034 0.00694 0.04358 0.05052 -0.53458 D6 2.53024 0.00043 0.01056 0.04435 0.05491 2.58515 D7 2.53024 0.00043 0.01056 0.04435 0.05491 2.58515 D8 -0.63761 0.00052 0.01418 0.04512 0.05930 -0.57831 D9 -0.03333 0.00000 0.00697 -0.00702 -0.00004 -0.03337 D10 3.12019 -0.00002 0.00347 -0.00337 0.00010 3.12029 D11 3.08128 0.00010 0.01068 -0.00621 0.00447 3.08576 D12 -0.04839 0.00008 0.00718 -0.00256 0.00462 -0.04377 Item Value Threshold Converged? Maximum Force 0.000704 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.083086 0.001800 NO RMS Displacement 0.030140 0.001200 NO Predicted change in Energy=-4.917245D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091588 0.730177 0.548583 2 1 0 -0.408044 1.167086 1.496635 3 6 0 0.119507 1.541801 -0.495028 4 1 0 -0.055538 2.611830 -0.428005 5 1 0 0.484678 1.166339 -1.447761 6 6 0 0.091588 -0.730177 0.548583 7 1 0 0.408044 -1.167086 1.496635 8 6 0 -0.119507 -1.541801 -0.495028 9 1 0 -0.484678 -1.166339 -1.447761 10 1 0 0.055538 -2.611830 -0.428005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090797 0.000000 3 C 1.338812 2.094145 0.000000 4 H 2.120293 2.432239 1.086322 0.000000 5 H 2.123136 3.076755 1.087208 1.849643 0.000000 6 C 1.471798 2.179001 2.500357 3.484879 2.781489 7 H 2.179001 2.472723 3.374618 4.266070 3.757687 8 C 2.500357 3.374618 3.092851 4.154664 2.933728 9 H 2.781489 3.757687 2.933728 3.936830 2.526071 10 H 3.484879 4.266070 4.154664 5.224842 3.936830 6 7 8 9 10 6 C 0.000000 7 H 1.090797 0.000000 8 C 1.338812 2.094145 0.000000 9 H 2.123136 3.076755 1.087208 0.000000 10 H 2.120293 2.432239 1.086322 1.849643 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100553 0.728997 0.552436 2 1 0 -0.422354 1.161984 1.500489 3 6 0 0.100553 1.543153 -0.491175 4 1 0 -0.087626 2.610951 -0.424151 5 1 0 0.470310 1.172206 -1.443907 6 6 0 0.100553 -0.728997 0.552436 7 1 0 0.422354 -1.161984 1.500489 8 6 0 -0.100553 -1.543153 -0.491175 9 1 0 -0.470310 -1.172206 -1.443907 10 1 0 0.087626 -2.610951 -0.424151 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5201762 5.5877337 4.5375904 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.5946483124 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 72 RedAO= T EigKep= 2.49D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ex i)\Ex i) buta am1-631 tri.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000536 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=5223762. 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) = -155.986463052 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0103 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 0.000082660 -0.000945950 0.000009036 2 1 0.000307292 0.000100542 -0.000041525 3 6 -0.000185227 0.000285799 -0.000201694 4 1 -0.000084849 -0.000054363 0.000164233 5 1 0.000077825 -0.000166650 0.000069950 6 6 -0.000082660 0.000945950 0.000009036 7 1 -0.000307292 -0.000100542 -0.000041525 8 6 0.000185227 -0.000285799 -0.000201694 9 1 -0.000077825 0.000166650 0.000069950 10 1 0.000084849 0.000054363 0.000164233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945950 RMS 0.000287578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000799118 RMS 0.000184119 Search for a local minimum. Step number 7 out of a maximum of 43 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 2 4 3 5 6 7 DE= -6.94D-05 DEPred=-4.92D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 7.5720D-01 3.3162D-01 Trust test= 1.41D+00 RLast= 1.11D-01 DXMaxT set to 4.50D-01 ITU= 1 1 0 0 0 0 0 Eigenvalues --- 0.00413 0.02463 0.02588 0.02969 0.03441 Eigenvalues --- 0.03822 0.03829 0.10540 0.11069 0.11116 Eigenvalues --- 0.11602 0.13652 0.14067 0.17844 0.21180 Eigenvalues --- 0.29077 0.32337 0.33382 0.33807 0.33984 Eigenvalues --- 0.34292 0.48013 0.61004 0.64114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.37047372D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68962 -0.68962 Iteration 1 RMS(Cart)= 0.02368189 RMS(Int)= 0.00025104 Iteration 2 RMS(Cart)= 0.00037221 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000092 ClnCor: largest displacement from symmetrization is 5.09D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06131 -0.00008 0.00020 -0.00026 -0.00006 2.06124 R2 2.52999 -0.00002 -0.00048 0.00097 0.00048 2.53047 R3 2.78129 -0.00080 0.00071 -0.00356 -0.00285 2.77844 R4 2.05285 -0.00003 0.00030 -0.00032 -0.00002 2.05284 R5 2.05452 0.00002 0.00069 -0.00044 0.00024 2.05477 R6 2.06131 -0.00008 0.00020 -0.00026 -0.00006 2.06124 R7 2.52999 -0.00002 -0.00048 0.00097 0.00048 2.53047 R8 2.05452 0.00002 0.00069 -0.00044 0.00024 2.05477 R9 2.05285 -0.00003 0.00030 -0.00032 -0.00002 2.05284 A1 2.07193 -0.00018 -0.00122 -0.00138 -0.00260 2.06933 A2 2.01921 0.00005 -0.00092 -0.00018 -0.00110 2.01810 A3 2.19185 0.00013 0.00220 0.00148 0.00368 2.19553 A4 2.12191 -0.00013 -0.00074 -0.00091 -0.00165 2.12025 A5 2.12550 -0.00012 0.00033 0.00039 0.00072 2.12622 A6 2.03572 0.00025 0.00041 0.00051 0.00092 2.03664 A7 2.01921 0.00005 -0.00092 -0.00018 -0.00110 2.01810 A8 2.19185 0.00013 0.00220 0.00148 0.00368 2.19553 A9 2.07193 -0.00018 -0.00122 -0.00138 -0.00260 2.06933 A10 2.12550 -0.00012 0.00033 0.00039 0.00072 2.12622 A11 2.12191 -0.00013 -0.00074 -0.00091 -0.00165 2.12025 A12 2.03572 0.00025 0.00041 0.00051 0.00092 2.03664 D1 -0.04377 -0.00005 0.00318 -0.00491 -0.00173 -0.04550 D2 3.08576 -0.00008 0.00309 -0.00574 -0.00265 3.08310 D3 3.12029 -0.00002 0.00007 -0.00038 -0.00032 3.11997 D4 -0.03337 -0.00004 -0.00003 -0.00121 -0.00124 -0.03462 D5 -0.53458 0.00022 0.03484 0.01245 0.04728 -0.48730 D6 2.58515 0.00019 0.03787 0.00802 0.04589 2.63104 D7 2.58515 0.00019 0.03787 0.00802 0.04589 2.63104 D8 -0.57831 0.00015 0.04089 0.00360 0.04450 -0.53381 D9 -0.03337 -0.00004 -0.00003 -0.00121 -0.00124 -0.03462 D10 3.12029 -0.00002 0.00007 -0.00038 -0.00032 3.11997 D11 3.08576 -0.00008 0.00309 -0.00574 -0.00265 3.08310 D12 -0.04377 -0.00005 0.00318 -0.00491 -0.00173 -0.04550 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.064321 0.001800 NO RMS Displacement 0.023704 0.001200 NO Predicted change in Energy=-1.998321D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084248 0.730301 0.550154 2 1 0 -0.374007 1.171800 1.504555 3 6 0 0.110579 1.541162 -0.497535 4 1 0 -0.054105 2.612409 -0.424141 5 1 0 0.451962 1.164212 -1.458610 6 6 0 0.084248 -0.730301 0.550154 7 1 0 0.374007 -1.171800 1.504555 8 6 0 -0.110579 -1.541162 -0.497535 9 1 0 -0.451962 -1.164212 -1.458610 10 1 0 0.054105 -2.612409 -0.424141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090763 0.000000 3 C 1.339068 2.092753 0.000000 4 H 2.119549 2.428489 1.086314 0.000000 5 H 2.123895 3.076139 1.087336 1.850271 0.000000 6 C 1.470288 2.176894 2.501577 3.484551 2.785592 7 H 2.176894 2.460077 3.381999 4.268885 3.774040 8 C 2.501577 3.381999 3.090247 4.154603 2.925605 9 H 2.785592 3.774040 2.925605 3.935897 2.497727 10 H 3.484551 4.268885 4.154603 5.225938 3.935897 6 7 8 9 10 6 C 0.000000 7 H 1.090763 0.000000 8 C 1.339068 2.092753 0.000000 9 H 2.123895 3.076139 1.087336 0.000000 10 H 2.119549 2.428489 1.086314 1.850271 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092708 0.729275 0.554319 2 1 0 -0.387564 1.167386 1.508721 3 6 0 0.092708 1.542340 -0.493369 4 1 0 -0.084382 2.611606 -0.419975 5 1 0 0.438437 1.169373 -1.454444 6 6 0 0.092708 -0.729275 0.554319 7 1 0 0.387564 -1.167386 1.508721 8 6 0 -0.092708 -1.542340 -0.493369 9 1 0 -0.438437 -1.169373 -1.454444 10 1 0 0.084382 -2.611606 -0.419975 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4998058 5.6013982 4.5306826 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6060233779 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 72 RedAO= T EigKep= 2.42D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ex i)\Ex i) buta am1-631 tri.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000408 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=5223762. 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) = -155.986485120 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0103 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 -0.000025355 -0.000103900 0.000126950 2 1 0.000058420 -0.000008589 -0.000123231 3 6 -0.000002945 0.000187543 -0.000115576 4 1 0.000003246 -0.000089345 0.000028465 5 1 -0.000023456 -0.000024332 0.000083392 6 6 0.000025355 0.000103900 0.000126950 7 1 -0.000058420 0.000008589 -0.000123231 8 6 0.000002945 -0.000187543 -0.000115576 9 1 0.000023456 0.000024332 0.000083392 10 1 -0.000003246 0.000089345 0.000028465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187543 RMS 0.000086281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126820 RMS 0.000053136 Search for a local minimum. Step number 8 out of a maximum of 43 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 2 4 3 5 6 7 8 DE= -2.21D-05 DEPred=-2.00D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 9.23D-02 DXNew= 7.5720D-01 2.7677D-01 Trust test= 1.10D+00 RLast= 9.23D-02 DXMaxT set to 4.50D-01 ITU= 1 1 1 0 0 0 0 0 Eigenvalues --- 0.00369 0.02444 0.02588 0.02969 0.03289 Eigenvalues --- 0.03793 0.03822 0.10540 0.10983 0.11069 Eigenvalues --- 0.11546 0.13652 0.13846 0.17844 0.21050 Eigenvalues --- 0.28811 0.32337 0.33374 0.33807 0.33981 Eigenvalues --- 0.34292 0.49097 0.60769 0.64114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.00926862D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12038 -0.11137 -0.00902 Iteration 1 RMS(Cart)= 0.00324611 RMS(Int)= 0.00000481 Iteration 2 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.24D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06124 -0.00013 -0.00001 -0.00027 -0.00028 2.06097 R2 2.53047 0.00004 0.00005 0.00012 0.00018 2.53065 R3 2.77844 -0.00004 -0.00033 0.00017 -0.00016 2.77828 R4 2.05284 -0.00009 0.00000 -0.00022 -0.00022 2.05261 R5 2.05477 -0.00007 0.00004 -0.00019 -0.00015 2.05462 R6 2.06124 -0.00013 -0.00001 -0.00027 -0.00028 2.06097 R7 2.53047 0.00004 0.00005 0.00012 0.00018 2.53065 R8 2.05477 -0.00007 0.00004 -0.00019 -0.00015 2.05462 R9 2.05284 -0.00009 0.00000 -0.00022 -0.00022 2.05261 A1 2.06933 -0.00007 -0.00033 -0.00033 -0.00066 2.06867 A2 2.01810 0.00002 -0.00014 0.00014 -0.00001 2.01809 A3 2.19553 0.00005 0.00047 0.00020 0.00067 2.19619 A4 2.12025 -0.00001 -0.00021 -0.00009 -0.00030 2.11995 A5 2.12622 -0.00005 0.00009 -0.00029 -0.00020 2.12602 A6 2.03664 0.00006 0.00012 0.00038 0.00050 2.03714 A7 2.01810 0.00002 -0.00014 0.00014 -0.00001 2.01809 A8 2.19553 0.00005 0.00047 0.00020 0.00067 2.19619 A9 2.06933 -0.00007 -0.00033 -0.00033 -0.00066 2.06867 A10 2.12622 -0.00005 0.00009 -0.00029 -0.00020 2.12602 A11 2.12025 -0.00001 -0.00021 -0.00009 -0.00030 2.11995 A12 2.03664 0.00006 0.00012 0.00038 0.00050 2.03714 D1 -0.04550 0.00000 -0.00017 0.00015 -0.00002 -0.04552 D2 3.08310 0.00000 -0.00028 0.00031 0.00003 3.08313 D3 3.11997 0.00000 -0.00004 0.00015 0.00012 3.12009 D4 -0.03462 0.00000 -0.00015 0.00032 0.00017 -0.03445 D5 -0.48730 0.00002 0.00615 0.00002 0.00616 -0.48113 D6 2.63104 0.00002 0.00602 0.00000 0.00602 2.63706 D7 2.63104 0.00002 0.00602 0.00000 0.00602 2.63706 D8 -0.53381 0.00002 0.00589 -0.00001 0.00588 -0.52793 D9 -0.03462 0.00000 -0.00015 0.00032 0.00017 -0.03445 D10 3.11997 0.00000 -0.00004 0.00015 0.00012 3.12009 D11 3.08310 0.00000 -0.00028 0.00031 0.00003 3.08313 D12 -0.04550 0.00000 -0.00017 0.00015 -0.00002 -0.04552 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.008819 0.001800 NO RMS Displacement 0.003247 0.001200 NO Predicted change in Energy=-4.476600D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083257 0.730371 0.550251 2 1 0 -0.369457 1.172527 1.505256 3 6 0 0.109401 1.541379 -0.497843 4 1 0 -0.053766 2.612660 -0.423297 5 1 0 0.447295 1.164127 -1.459943 6 6 0 0.083257 -0.730371 0.550251 7 1 0 0.369457 -1.172527 1.505256 8 6 0 -0.109401 -1.541379 -0.497843 9 1 0 -0.447295 -1.164127 -1.459943 10 1 0 0.053766 -2.612660 -0.423297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090617 0.000000 3 C 1.339161 2.092310 0.000000 4 H 2.119358 2.427543 1.086196 0.000000 5 H 2.123797 3.075640 1.087258 1.850391 0.000000 6 C 1.470201 2.176695 2.502006 3.484598 2.786131 7 H 2.176695 2.458713 3.383093 4.269201 3.776032 8 C 2.502006 3.383093 3.090514 4.155080 2.924946 9 H 2.786131 3.776032 2.924946 3.936193 2.494205 10 H 3.484598 4.269201 4.155080 5.226426 3.936193 6 7 8 9 10 6 C 0.000000 7 H 1.090617 0.000000 8 C 1.339161 2.092310 0.000000 9 H 2.123797 3.075640 1.087258 0.000000 10 H 2.119358 2.427543 1.086196 1.850391 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091656 0.729364 0.554487 2 1 0 -0.382925 1.168197 1.509492 3 6 0 0.091656 1.542536 -0.493607 4 1 0 -0.083828 2.611868 -0.419062 5 1 0 0.433869 1.169197 -1.455708 6 6 0 0.091656 -0.729364 0.554487 7 1 0 0.382925 -1.168197 1.509492 8 6 0 -0.091656 -1.542536 -0.493607 9 1 0 -0.433869 -1.169197 -1.455708 10 1 0 0.083828 -2.611868 -0.419062 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5029409 5.6014809 4.5289179 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6044642313 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 72 RedAO= T EigKep= 2.41D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ex i)\Ex i) buta am1-631 tri.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000059 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5223762. 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) = -155.986485596 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0103 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 -0.000005770 -0.000016967 0.000031158 2 1 0.000009956 -0.000014857 -0.000032937 3 6 0.000000800 0.000011338 -0.000010778 4 1 0.000004772 -0.000021060 -0.000003293 5 1 -0.000006997 0.000008391 0.000015849 6 6 0.000005770 0.000016967 0.000031158 7 1 -0.000009956 0.000014857 -0.000032937 8 6 -0.000000800 -0.000011338 -0.000010778 9 1 0.000006997 -0.000008391 0.000015849 10 1 -0.000004772 0.000021060 -0.000003293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032937 RMS 0.000015895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037477 RMS 0.000013070 Search for a local minimum. Step number 9 out of a maximum of 43 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 2 4 3 5 6 7 8 9 DE= -4.75D-07 DEPred=-4.48D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.22D-02 DXMaxT set to 4.50D-01 ITU= 0 1 1 1 0 0 0 0 0 Eigenvalues --- 0.00353 0.02420 0.02588 0.02969 0.03199 Eigenvalues --- 0.03778 0.03822 0.10540 0.11062 0.11069 Eigenvalues --- 0.11507 0.13652 0.13723 0.17844 0.20995 Eigenvalues --- 0.28576 0.32337 0.33344 0.33807 0.33977 Eigenvalues --- 0.34292 0.47374 0.60584 0.64114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.08807 -0.08375 -0.00938 0.00505 Iteration 1 RMS(Cart)= 0.00027397 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.45D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06097 -0.00004 -0.00003 -0.00007 -0.00009 2.06088 R2 2.53065 0.00000 0.00002 -0.00002 0.00000 2.53065 R3 2.77828 -0.00003 -0.00003 -0.00008 -0.00011 2.77816 R4 2.05261 -0.00002 -0.00002 -0.00003 -0.00005 2.05257 R5 2.05462 -0.00002 -0.00002 -0.00002 -0.00004 2.05458 R6 2.06097 -0.00004 -0.00003 -0.00007 -0.00009 2.06088 R7 2.53065 0.00000 0.00002 -0.00002 0.00000 2.53065 R8 2.05462 -0.00002 -0.00002 -0.00002 -0.00004 2.05458 R9 2.05261 -0.00002 -0.00002 -0.00003 -0.00005 2.05257 A1 2.06867 0.00000 -0.00006 0.00002 -0.00004 2.06863 A2 2.01809 0.00000 0.00000 -0.00001 0.00000 2.01809 A3 2.19619 0.00000 0.00006 -0.00002 0.00004 2.19623 A4 2.11995 0.00000 -0.00003 0.00002 -0.00001 2.11995 A5 2.12602 0.00000 -0.00002 0.00004 0.00002 2.12604 A6 2.03714 0.00000 0.00005 -0.00006 -0.00001 2.03713 A7 2.01809 0.00000 0.00000 -0.00001 0.00000 2.01809 A8 2.19619 0.00000 0.00006 -0.00002 0.00004 2.19623 A9 2.06867 0.00000 -0.00006 0.00002 -0.00004 2.06863 A10 2.12602 0.00000 -0.00002 0.00004 0.00002 2.12604 A11 2.11995 0.00000 -0.00003 0.00002 -0.00001 2.11995 A12 2.03714 0.00000 0.00005 -0.00006 -0.00001 2.03713 D1 -0.04552 0.00000 -0.00003 0.00008 0.00005 -0.04547 D2 3.08313 0.00000 -0.00003 0.00009 0.00006 3.08319 D3 3.12009 0.00000 0.00001 0.00003 0.00004 3.12012 D4 -0.03445 0.00000 0.00001 0.00003 0.00004 -0.03441 D5 -0.48113 0.00000 0.00049 -0.00003 0.00046 -0.48067 D6 2.63706 0.00000 0.00045 0.00003 0.00048 2.63754 D7 2.63706 0.00000 0.00045 0.00003 0.00048 2.63754 D8 -0.52793 0.00000 0.00041 0.00008 0.00049 -0.52744 D9 -0.03445 0.00000 0.00001 0.00003 0.00004 -0.03441 D10 3.12009 0.00000 0.00001 0.00003 0.00004 3.12012 D11 3.08313 0.00000 -0.00003 0.00009 0.00006 3.08319 D12 -0.04552 0.00000 -0.00003 0.00008 0.00005 -0.04547 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000793 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-8.135379D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3392 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4702 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0862 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0873 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0906 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3392 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0873 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.5261 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.6283 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.8326 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.4644 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.812 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.7197 -DE/DX = 0.0 ! ! A7 A(1,6,7) 115.6283 -DE/DX = 0.0 ! ! A8 A(1,6,8) 125.8326 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.5261 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.812 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.4644 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.7197 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -2.608 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 176.6505 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 178.7679 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -1.9737 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -27.567 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 151.0923 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 151.0923 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -30.2484 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) -1.9737 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 178.7679 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 176.6505 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -2.608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083257 0.730371 0.550251 2 1 0 -0.369457 1.172527 1.505256 3 6 0 0.109401 1.541379 -0.497843 4 1 0 -0.053766 2.612660 -0.423297 5 1 0 0.447295 1.164127 -1.459943 6 6 0 0.083257 -0.730371 0.550251 7 1 0 0.369457 -1.172527 1.505256 8 6 0 -0.109401 -1.541379 -0.497843 9 1 0 -0.447295 -1.164127 -1.459943 10 1 0 0.053766 -2.612660 -0.423297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090617 0.000000 3 C 1.339161 2.092310 0.000000 4 H 2.119358 2.427543 1.086196 0.000000 5 H 2.123797 3.075640 1.087258 1.850391 0.000000 6 C 1.470201 2.176695 2.502006 3.484598 2.786131 7 H 2.176695 2.458713 3.383093 4.269201 3.776032 8 C 2.502006 3.383093 3.090514 4.155080 2.924946 9 H 2.786131 3.776032 2.924946 3.936193 2.494205 10 H 3.484598 4.269201 4.155080 5.226426 3.936193 6 7 8 9 10 6 C 0.000000 7 H 1.090617 0.000000 8 C 1.339161 2.092310 0.000000 9 H 2.123797 3.075640 1.087258 0.000000 10 H 2.119358 2.427543 1.086196 1.850391 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091656 0.729364 0.554487 2 1 0 -0.382925 1.168197 1.509492 3 6 0 0.091656 1.542536 -0.493607 4 1 0 -0.083828 2.611868 -0.419062 5 1 0 0.433869 1.169197 -1.455708 6 6 0 0.091656 -0.729364 0.554487 7 1 0 0.382925 -1.168197 1.509492 8 6 0 -0.091656 -1.542536 -0.493607 9 1 0 -0.433869 -1.169197 -1.455708 10 1 0 0.083828 -2.611868 -0.419062 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5029409 5.6014809 4.5289179 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19209 -10.19178 -10.18238 -10.18238 -0.79919 Alpha occ. eigenvalues -- -0.72405 -0.61591 -0.52765 -0.48632 -0.43321 Alpha occ. eigenvalues -- -0.42102 -0.36648 -0.34621 -0.30647 -0.23115 Alpha virt. eigenvalues -- -0.02280 0.07816 0.10961 0.12612 0.15052 Alpha virt. eigenvalues -- 0.17864 0.19162 0.21233 0.31482 0.33946 Alpha virt. eigenvalues -- 0.40628 0.47808 0.53660 0.53664 0.57677 Alpha virt. eigenvalues -- 0.58841 0.63463 0.65094 0.67630 0.68811 Alpha virt. eigenvalues -- 0.68899 0.83960 0.85446 0.87346 0.89348 Alpha virt. eigenvalues -- 0.93731 0.95486 0.96272 0.97033 1.08786 Alpha virt. eigenvalues -- 1.16190 1.23224 1.26395 1.50610 1.50681 Alpha virt. eigenvalues -- 1.51663 1.65531 1.75901 1.78407 1.90263 Alpha virt. eigenvalues -- 1.96172 2.00438 2.10572 2.12780 2.21906 Alpha virt. eigenvalues -- 2.25630 2.33136 2.48115 2.51917 2.58974 Alpha virt. eigenvalues -- 2.67200 2.84726 3.04551 4.08052 4.13619 Alpha virt. eigenvalues -- 4.21515 4.45694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.771782 0.362332 0.662812 -0.023075 -0.033874 0.436595 2 H 0.362332 0.606070 -0.052225 -0.007752 0.006014 -0.045737 3 C 0.662812 -0.052225 5.035329 0.363228 0.367127 -0.039505 4 H -0.023075 -0.007752 0.363228 0.562605 -0.042028 0.004693 5 H -0.033874 0.006014 0.367127 -0.042028 0.563159 -0.011227 6 C 0.436595 -0.045737 -0.039505 0.004693 -0.011227 4.771782 7 H -0.045737 -0.004009 0.005276 -0.000172 0.000079 0.362332 8 C -0.039505 0.005276 -0.016989 0.000122 0.005619 0.662812 9 H -0.011227 0.000079 0.005619 -0.000117 0.002282 -0.033874 10 H 0.004693 -0.000172 0.000122 0.000002 -0.000117 -0.023075 7 8 9 10 1 C -0.045737 -0.039505 -0.011227 0.004693 2 H -0.004009 0.005276 0.000079 -0.000172 3 C 0.005276 -0.016989 0.005619 0.000122 4 H -0.000172 0.000122 -0.000117 0.000002 5 H 0.000079 0.005619 0.002282 -0.000117 6 C 0.362332 0.662812 -0.033874 -0.023075 7 H 0.606070 -0.052225 0.006014 -0.007752 8 C -0.052225 5.035329 0.367127 0.363228 9 H 0.006014 0.367127 0.563159 -0.042028 10 H -0.007752 0.363228 -0.042028 0.562605 Mulliken charges: 1 1 C -0.084795 2 H 0.130126 3 C -0.330793 4 H 0.142494 5 H 0.142968 6 C -0.084795 7 H 0.130126 8 C -0.330793 9 H 0.142968 10 H 0.142494 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045331 3 C -0.045331 6 C 0.045331 8 C -0.045331 Electronic spatial extent (au): = 306.8213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1205 Tot= 0.1205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4517 YY= -22.9148 ZZ= -22.7851 XY= -0.6114 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0678 YY= 1.4691 ZZ= 1.5988 XY= -0.6114 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6259 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1036 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3483 XYZ= -1.5611 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.8929 YYYY= -263.8497 ZZZZ= -93.0565 XXXY= -2.0084 XXXZ= 0.0000 YYYX= -6.2298 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.6084 XXZZ= -22.0236 YYZZ= -63.4059 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.6792 N-N= 1.046044642313D+02 E-N=-5.696664294896D+02 KE= 1.543935144330D+02 Symmetry A KE= 7.843288256255D+01 Symmetry B KE= 7.596063187050D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d)|C4H6|ZG1312|03-Dec -2015|0||# opt=(calcfc,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.0832569667,0.73 03706998,0.5502513756|H,-0.3694566027,1.1725266002,1.5052560974|C,0.10 9401118,1.5413792514,-0.4978428474|H,-0.0537657073,2.6126599256,-0.423 2974665|H,0.4472953427,1.1641267673,-1.459943349|C,0.0832569668,-0.730 3706998,0.5502513756|H,0.369456603,-1.1725266002,1.5052560973|C,-0.109 4011181,-1.5413792514,-0.4978428474|H,-0.447295343,-1.1641267673,-1.45 99433489|H,0.0537657072,-2.6126599256,-0.4232974665||Version=EM64W-G09 RevD.01|State=1-A|HF=-155.9864856|RMSD=9.312e-009|RMSF=1.589e-005|Dipo le=0.,0.,0.0474173|Quadrupole=-2.290872,1.102232,1.18864,-0.4156119,0. ,0.|PG=C02 [X(C4H6)]||@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 03 12:39:49 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) buta am1-631 tri.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0832569667,0.7303706998,0.5502513756 H,0,-0.3694566027,1.1725266002,1.5052560974 C,0,0.109401118,1.5413792514,-0.4978428474 H,0,-0.0537657073,2.6126599256,-0.4232974665 H,0,0.4472953427,1.1641267673,-1.459943349 C,0,0.0832569668,-0.7303706998,0.5502513756 H,0,0.369456603,-1.1725266002,1.5052560973 C,0,-0.1094011181,-1.5413792514,-0.4978428474 H,0,-0.447295343,-1.1641267673,-1.4599433489 H,0,0.0537657072,-2.6126599256,-0.4232974665 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3392 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4702 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0862 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0873 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0906 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3392 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0873 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0862 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.5261 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 115.6283 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 125.8326 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4644 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.812 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 116.7197 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 115.6283 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 125.8326 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 118.5261 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 121.812 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 121.4644 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 116.7197 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -2.608 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 176.6505 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 178.7679 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -1.9737 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -27.567 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 151.0923 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 151.0923 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -30.2484 calculate D2E/DX2 analytically ! ! D9 D(1,6,8,9) -1.9737 calculate D2E/DX2 analytically ! ! D10 D(1,6,8,10) 178.7679 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 176.6505 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -2.608 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 -0.083257 0.730371 0.550251 2 1 0 -0.369457 1.172527 1.505256 3 6 0 0.109401 1.541379 -0.497843 4 1 0 -0.053766 2.612660 -0.423297 5 1 0 0.447295 1.164127 -1.459943 6 6 0 0.083257 -0.730371 0.550251 7 1 0 0.369457 -1.172527 1.505256 8 6 0 -0.109401 -1.541379 -0.497843 9 1 0 -0.447295 -1.164127 -1.459943 10 1 0 0.053766 -2.612660 -0.423297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090617 0.000000 3 C 1.339161 2.092310 0.000000 4 H 2.119358 2.427543 1.086196 0.000000 5 H 2.123797 3.075640 1.087258 1.850391 0.000000 6 C 1.470201 2.176695 2.502006 3.484598 2.786131 7 H 2.176695 2.458713 3.383093 4.269201 3.776032 8 C 2.502006 3.383093 3.090514 4.155080 2.924946 9 H 2.786131 3.776032 2.924946 3.936193 2.494205 10 H 3.484598 4.269201 4.155080 5.226426 3.936193 6 7 8 9 10 6 C 0.000000 7 H 1.090617 0.000000 8 C 1.339161 2.092310 0.000000 9 H 2.123797 3.075640 1.087258 0.000000 10 H 2.119358 2.427543 1.086196 1.850391 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091656 0.729364 0.554487 2 1 0 -0.382925 1.168197 1.509492 3 6 0 0.091656 1.542536 -0.493607 4 1 0 -0.083828 2.611868 -0.419062 5 1 0 0.433869 1.169197 -1.455708 6 6 0 0.091656 -0.729364 0.554487 7 1 0 0.382925 -1.168197 1.509492 8 6 0 -0.091656 -1.542536 -0.493607 9 1 0 -0.433869 -1.169197 -1.455708 10 1 0 0.083828 -2.611868 -0.419062 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5029409 5.6014809 4.5289179 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6044642313 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 72 RedAO= T EigKep= 2.41D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ex i)\Ex i) buta 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 (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5223762. 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) = -155.986485596 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=5192700. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 4.75D-15 5.56D-09 XBig12= 6.89D+01 6.88D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.75D-15 5.56D-09 XBig12= 8.45D+00 9.56D-01. 18 vectors produced by pass 2 Test12= 4.75D-15 5.56D-09 XBig12= 1.39D-01 7.99D-02. 18 vectors produced by pass 3 Test12= 4.75D-15 5.56D-09 XBig12= 7.56D-04 5.60D-03. 18 vectors produced by pass 4 Test12= 4.75D-15 5.56D-09 XBig12= 2.12D-06 3.09D-04. 13 vectors produced by pass 5 Test12= 4.75D-15 5.56D-09 XBig12= 2.17D-09 8.64D-06. 4 vectors produced by pass 6 Test12= 4.75D-15 5.56D-09 XBig12= 1.88D-12 2.47D-07. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 107 with 18 vectors. Isotropic polarizability for W= 0.000000 41.12 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 (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19209 -10.19178 -10.18238 -10.18238 -0.79919 Alpha occ. eigenvalues -- -0.72405 -0.61591 -0.52765 -0.48632 -0.43321 Alpha occ. eigenvalues -- -0.42102 -0.36648 -0.34621 -0.30647 -0.23115 Alpha virt. eigenvalues -- -0.02280 0.07816 0.10961 0.12612 0.15052 Alpha virt. eigenvalues -- 0.17864 0.19162 0.21233 0.31482 0.33946 Alpha virt. eigenvalues -- 0.40628 0.47808 0.53660 0.53664 0.57677 Alpha virt. eigenvalues -- 0.58841 0.63463 0.65094 0.67630 0.68811 Alpha virt. eigenvalues -- 0.68899 0.83960 0.85446 0.87346 0.89348 Alpha virt. eigenvalues -- 0.93731 0.95486 0.96272 0.97033 1.08786 Alpha virt. eigenvalues -- 1.16190 1.23224 1.26395 1.50610 1.50681 Alpha virt. eigenvalues -- 1.51663 1.65531 1.75901 1.78407 1.90263 Alpha virt. eigenvalues -- 1.96172 2.00438 2.10572 2.12780 2.21906 Alpha virt. eigenvalues -- 2.25630 2.33136 2.48115 2.51917 2.58974 Alpha virt. eigenvalues -- 2.67200 2.84726 3.04551 4.08052 4.13619 Alpha virt. eigenvalues -- 4.21515 4.45694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.771782 0.362332 0.662811 -0.023075 -0.033874 0.436595 2 H 0.362332 0.606069 -0.052225 -0.007752 0.006014 -0.045737 3 C 0.662811 -0.052225 5.035330 0.363228 0.367127 -0.039505 4 H -0.023075 -0.007752 0.363228 0.562605 -0.042028 0.004693 5 H -0.033874 0.006014 0.367127 -0.042028 0.563159 -0.011227 6 C 0.436595 -0.045737 -0.039505 0.004693 -0.011227 4.771782 7 H -0.045737 -0.004009 0.005276 -0.000172 0.000079 0.362332 8 C -0.039505 0.005276 -0.016989 0.000122 0.005619 0.662811 9 H -0.011227 0.000079 0.005619 -0.000117 0.002282 -0.033874 10 H 0.004693 -0.000172 0.000122 0.000002 -0.000117 -0.023075 7 8 9 10 1 C -0.045737 -0.039505 -0.011227 0.004693 2 H -0.004009 0.005276 0.000079 -0.000172 3 C 0.005276 -0.016989 0.005619 0.000122 4 H -0.000172 0.000122 -0.000117 0.000002 5 H 0.000079 0.005619 0.002282 -0.000117 6 C 0.362332 0.662811 -0.033874 -0.023075 7 H 0.606069 -0.052225 0.006014 -0.007752 8 C -0.052225 5.035330 0.367127 0.363228 9 H 0.006014 0.367127 0.563159 -0.042028 10 H -0.007752 0.363228 -0.042028 0.562605 Mulliken charges: 1 1 C -0.084794 2 H 0.130126 3 C -0.330794 4 H 0.142494 5 H 0.142968 6 C -0.084794 7 H 0.130126 8 C -0.330794 9 H 0.142968 10 H 0.142494 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045331 3 C -0.045331 6 C 0.045331 8 C -0.045331 APT charges: 1 1 C 0.057869 2 H -0.005024 3 C -0.106266 4 H 0.025416 5 H 0.028004 6 C 0.057869 7 H -0.005024 8 C -0.106266 9 H 0.028004 10 H 0.025416 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052846 3 C -0.052846 6 C 0.052846 8 C -0.052846 Electronic spatial extent (au): = 306.8213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1205 Tot= 0.1205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4517 YY= -22.9148 ZZ= -22.7851 XY= -0.6114 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0678 YY= 1.4691 ZZ= 1.5988 XY= -0.6114 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6259 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1036 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3483 XYZ= -1.5611 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.8929 YYYY= -263.8497 ZZZZ= -93.0565 XXXY= -2.0084 XXXZ= 0.0000 YYYX= -6.2298 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.6084 XXZZ= -22.0235 YYZZ= -63.4059 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.6792 N-N= 1.046044642313D+02 E-N=-5.696664307543D+02 KE= 1.543935149114D+02 Symmetry A KE= 7.843288281663D+01 Symmetry B KE= 7.596063209480D+01 Exact polarizability: 17.981 -0.250 60.692 0.000 0.000 44.678 Approx polarizability: 25.011 1.648 87.256 0.000 0.000 70.239 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 --- -0.0009 -0.0007 0.0002 5.4605 5.7670 10.1124 Low frequencies --- 156.1014 275.6070 479.1315 Diagonal vibrational polarizability: 3.8218816 0.8304701 0.6494140 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A B Frequencies -- 156.1009 275.6069 479.1314 Red. masses -- 1.5227 2.5170 1.3422 Frc consts -- 0.0219 0.1126 0.1815 IR Inten -- 0.1278 0.0016 10.4017 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.02 0.03 0.02 0.01 -0.10 -0.08 0.05 0.06 2 1 0.47 0.07 0.10 0.07 -0.11 -0.03 0.28 0.09 0.15 3 6 -0.08 -0.01 -0.03 0.01 0.23 0.07 0.04 -0.04 0.02 4 1 0.11 0.02 0.04 0.05 0.22 0.37 0.48 0.04 -0.03 5 1 -0.45 -0.04 -0.15 -0.06 0.47 -0.05 -0.28 -0.25 -0.01 6 6 -0.12 -0.02 0.03 -0.02 -0.01 -0.10 -0.08 0.05 -0.06 7 1 -0.47 -0.07 0.10 -0.07 0.11 -0.03 0.28 0.09 -0.15 8 6 0.08 0.01 -0.03 -0.01 -0.23 0.07 0.04 -0.04 -0.02 9 1 0.45 0.04 -0.15 0.06 -0.47 -0.05 -0.28 -0.25 0.01 10 1 -0.11 -0.02 0.04 -0.05 -0.22 0.37 0.48 0.04 0.03 4 5 6 B A A Frequencies -- 613.8836 757.5890 892.3969 Red. masses -- 1.7478 1.6650 2.0723 Frc consts -- 0.3881 0.5630 0.9723 IR Inten -- 5.1739 2.7753 0.4085 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 0.14 0.16 0.03 0.03 -0.03 0.16 0.06 2 1 -0.19 -0.05 0.12 -0.11 0.06 -0.07 -0.09 0.11 0.06 3 6 -0.02 -0.05 0.04 0.00 0.02 -0.02 0.00 0.14 -0.03 4 1 -0.27 -0.07 -0.37 -0.58 -0.06 -0.10 0.09 0.19 -0.53 5 1 0.19 -0.33 0.22 0.28 0.14 0.04 -0.09 -0.29 0.10 6 6 0.05 0.09 -0.14 -0.16 -0.03 0.03 0.03 -0.16 0.06 7 1 -0.19 -0.05 -0.12 0.11 -0.06 -0.07 0.09 -0.11 0.06 8 6 -0.02 -0.05 -0.04 0.00 -0.02 -0.02 0.00 -0.14 -0.03 9 1 0.19 -0.33 -0.22 -0.28 -0.14 0.04 0.09 0.29 0.10 10 1 -0.27 -0.07 0.37 0.58 0.06 -0.10 -0.09 -0.19 -0.53 7 8 9 A B A Frequencies -- 934.5135 935.3970 1025.8038 Red. masses -- 1.3984 1.3600 1.1107 Frc consts -- 0.7195 0.7011 0.6886 IR Inten -- 3.8046 69.9519 1.1478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.02 -0.04 0.00 -0.01 -0.05 -0.03 -0.02 2 1 0.03 -0.01 0.00 0.04 0.01 0.01 0.55 -0.05 0.17 3 6 0.12 0.00 0.04 0.11 0.02 0.03 0.00 0.02 0.01 4 1 -0.45 -0.08 -0.09 -0.48 -0.07 -0.12 -0.18 0.00 -0.15 5 1 -0.48 -0.05 -0.15 -0.46 -0.06 -0.14 0.29 -0.05 0.14 6 6 0.05 0.02 -0.02 -0.04 0.00 0.01 0.05 0.03 -0.02 7 1 -0.03 0.01 0.00 0.04 0.01 -0.01 -0.55 0.05 0.17 8 6 -0.12 0.00 0.04 0.11 0.02 -0.03 0.00 -0.02 0.01 9 1 0.48 0.05 -0.15 -0.46 -0.06 0.14 -0.29 0.05 0.14 10 1 0.45 0.08 -0.09 -0.48 -0.07 0.12 0.18 0.00 -0.15 10 11 12 B A B Frequencies -- 1037.4397 1076.4376 1115.0852 Red. masses -- 1.0856 1.4666 1.5893 Frc consts -- 0.6884 1.0012 1.1643 IR Inten -- 25.2027 0.0209 6.0292 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.01 0.08 -0.08 -0.06 0.00 0.08 0.07 2 1 -0.54 -0.10 -0.12 -0.15 -0.51 0.06 -0.08 0.30 -0.05 3 6 0.00 0.01 0.00 -0.02 0.02 0.06 0.02 -0.12 -0.01 4 1 0.23 0.04 0.04 0.06 0.04 -0.22 -0.12 -0.17 0.46 5 1 -0.34 -0.07 -0.09 -0.08 -0.32 0.17 0.01 0.30 -0.17 6 6 0.06 0.01 -0.01 -0.08 0.08 -0.06 0.00 0.08 -0.07 7 1 -0.54 -0.10 0.12 0.15 0.51 0.06 -0.08 0.30 0.05 8 6 0.00 0.01 0.00 0.02 -0.02 0.06 0.02 -0.12 0.01 9 1 -0.34 -0.07 0.09 0.08 0.32 0.17 0.01 0.30 0.17 10 1 0.23 0.04 -0.04 -0.06 -0.04 -0.22 -0.12 -0.17 -0.46 13 14 15 B A B Frequencies -- 1324.0489 1358.5424 1458.0597 Red. masses -- 1.2774 1.2936 1.1604 Frc consts -- 1.3194 1.4066 1.4535 IR Inten -- 0.3583 0.1236 1.2641 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.06 0.02 -0.03 -0.07 0.00 0.05 -0.06 2 1 0.00 0.52 -0.32 0.03 0.51 -0.33 0.02 -0.26 0.09 3 6 -0.02 0.00 0.09 -0.02 0.01 0.08 0.01 0.01 -0.03 4 1 -0.02 -0.01 0.05 -0.01 0.00 0.04 -0.12 -0.06 0.46 5 1 -0.02 -0.27 0.20 -0.02 -0.29 0.20 0.02 -0.40 0.15 6 6 0.03 -0.02 0.06 -0.02 0.03 -0.07 0.00 0.05 0.06 7 1 0.00 0.52 0.32 -0.03 -0.51 -0.33 0.02 -0.26 -0.09 8 6 -0.02 0.00 -0.09 0.02 -0.01 0.08 0.01 0.01 0.03 9 1 -0.02 -0.27 -0.20 0.02 0.29 0.20 0.02 -0.40 -0.15 10 1 -0.02 -0.01 -0.05 0.01 0.00 0.04 -0.12 -0.06 -0.46 16 17 18 A A B Frequencies -- 1485.8283 1695.7236 1720.2065 Red. masses -- 1.2731 4.7470 3.7011 Frc consts -- 1.6559 8.0424 6.4527 IR Inten -- 6.5054 1.6722 2.0623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.03 -0.02 -0.26 0.17 0.02 0.16 -0.20 2 1 -0.01 0.16 -0.10 -0.07 0.18 -0.02 0.06 -0.38 0.03 3 6 -0.01 0.00 0.03 0.03 0.18 -0.20 -0.03 -0.15 0.18 4 1 0.14 0.07 -0.51 -0.07 0.15 0.29 0.12 -0.12 -0.29 5 1 -0.02 0.39 -0.14 0.01 -0.43 0.00 -0.06 0.34 0.01 6 6 0.00 0.10 0.03 0.02 0.26 0.17 0.02 0.16 0.20 7 1 0.01 -0.16 -0.10 0.07 -0.18 -0.02 0.06 -0.38 -0.03 8 6 0.01 0.00 0.03 -0.03 -0.18 -0.20 -0.03 -0.15 -0.18 9 1 0.02 -0.39 -0.14 -0.01 0.43 0.00 -0.06 0.34 -0.01 10 1 -0.14 -0.07 -0.51 0.07 -0.15 0.29 0.12 -0.12 0.29 19 20 21 B A B Frequencies -- 3140.4694 3153.3661 3164.4155 Red. masses -- 1.0843 1.0793 1.0626 Frc consts -- 6.3008 6.3234 6.2690 IR Inten -- 12.6336 35.8751 6.5738 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.05 0.01 -0.02 -0.05 0.00 0.00 -0.01 2 1 -0.19 0.28 0.61 -0.17 0.26 0.56 -0.02 0.03 0.08 3 6 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.04 4 1 0.02 -0.11 -0.01 0.04 -0.24 -0.02 -0.07 0.44 0.04 5 1 -0.01 0.01 0.02 -0.06 0.07 0.16 0.17 -0.19 -0.47 6 6 0.02 -0.02 0.05 -0.01 0.02 -0.05 0.00 0.00 0.01 7 1 -0.19 0.28 -0.61 0.17 -0.26 0.56 -0.02 0.03 -0.08 8 6 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.04 9 1 -0.01 0.01 -0.02 0.06 -0.07 0.16 0.17 -0.19 0.47 10 1 0.02 -0.11 0.01 -0.04 0.24 -0.02 -0.07 0.44 -0.04 22 23 24 A B A Frequencies -- 3168.5528 3244.6925 3246.9833 Red. masses -- 1.0695 1.1162 1.1165 Frc consts -- 6.3265 6.9239 6.9356 IR Inten -- 0.1753 23.0773 8.7561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 2 1 0.07 -0.12 -0.25 -0.02 0.03 0.06 0.02 -0.03 -0.06 3 6 0.01 0.02 -0.04 0.02 -0.06 -0.04 -0.02 0.06 0.04 4 1 0.07 -0.40 -0.04 -0.09 0.53 0.03 0.08 -0.52 -0.03 5 1 -0.16 0.18 0.44 -0.14 0.15 0.40 0.15 -0.15 -0.41 6 6 0.01 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.01 7 1 -0.07 0.12 -0.25 -0.02 0.03 -0.06 -0.02 0.03 -0.06 8 6 -0.01 -0.02 -0.04 0.02 -0.06 0.04 0.02 -0.06 0.04 9 1 0.16 -0.18 0.44 -0.14 0.15 -0.40 -0.15 0.15 -0.41 10 1 -0.07 0.40 -0.04 -0.09 0.53 -0.03 -0.08 0.52 -0.03 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.92997 322.19002 398.49280 X 0.01667 0.00000 0.99986 Y 0.99986 0.00000 -0.01667 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.03198 0.26883 0.21735 Rotational constants (GHZ): 21.50294 5.60148 4.52892 Zero-point vibrational energy 224062.2 (Joules/Mol) 53.55215 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.59 396.54 689.36 883.24 1090.00 (Kelvin) 1283.96 1344.55 1345.83 1475.90 1492.64 1548.75 1604.36 1905.01 1954.64 2097.82 2137.77 2439.77 2474.99 4518.43 4536.98 4552.88 4558.84 4668.38 4671.68 Zero-point correction= 0.085341 (Hartree/Particle) Thermal correction to Energy= 0.090042 Thermal correction to Enthalpy= 0.090986 Thermal correction to Gibbs Free Energy= 0.059295 Sum of electronic and zero-point Energies= -155.901145 Sum of electronic and thermal Energies= -155.896444 Sum of electronic and thermal Enthalpies= -155.895499 Sum of electronic and thermal Free Energies= -155.927191 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.502 15.768 66.701 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.515 Vibrational 54.725 9.806 6.302 Vibration 1 0.620 1.896 2.597 Vibration 2 0.677 1.718 1.561 Vibration 3 0.836 1.296 0.712 Vibration 4 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.532622D-27 -27.273581 -62.799740 Total V=0 0.955810D+12 11.980371 27.585825 Vib (Bot) 0.183555D-38 -38.736234 -89.193475 Vib (Bot) 1 0.129663D+01 0.112816 0.259769 Vib (Bot) 2 0.699201D+00 -0.155398 -0.357817 Vib (Bot) 3 0.349322D+00 -0.456774 -1.051761 Vib (Bot) 4 0.239759D+00 -0.620226 -1.428123 Vib (V=0) 0.329396D+01 0.517718 1.192090 Vib (V=0) 1 0.188969D+01 0.276392 0.636415 Vib (V=0) 2 0.135958D+01 0.133406 0.307178 Vib (V=0) 3 0.110994D+01 0.045299 0.104305 Vib (V=0) 4 0.105451D+01 0.023052 0.053079 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.185798D+05 4.269041 9.829831 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005787 -0.000016976 0.000031205 2 1 0.000009963 -0.000014865 -0.000032964 3 6 0.000000791 0.000011369 -0.000010765 4 1 0.000004774 -0.000021065 -0.000003299 5 1 -0.000006987 0.000008379 0.000015822 6 6 0.000005787 0.000016976 0.000031205 7 1 -0.000009963 0.000014865 -0.000032964 8 6 -0.000000791 -0.000011369 -0.000010765 9 1 0.000006987 -0.000008379 0.000015822 10 1 -0.000004774 0.000021065 -0.000003299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032964 RMS 0.000015906 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037506 RMS 0.000013073 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. ITU= 0 Eigenvalues --- 0.00338 0.02389 0.02396 0.03016 0.03070 Eigenvalues --- 0.03936 0.03996 0.10657 0.10909 0.11306 Eigenvalues --- 0.11316 0.13372 0.13674 0.17349 0.17382 Eigenvalues --- 0.34353 0.35180 0.35359 0.36143 0.36353 Eigenvalues --- 0.36531 0.36638 0.61625 0.62929 Angle between quadratic step and forces= 72.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022384 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06097 -0.00004 0.00000 -0.00011 -0.00011 2.06086 R2 2.53065 0.00000 0.00000 0.00001 0.00001 2.53065 R3 2.77828 -0.00003 0.00000 -0.00010 -0.00010 2.77818 R4 2.05261 -0.00002 0.00000 -0.00006 -0.00006 2.05255 R5 2.05462 -0.00002 0.00000 -0.00005 -0.00005 2.05457 R6 2.06097 -0.00004 0.00000 -0.00011 -0.00011 2.06086 R7 2.53065 0.00000 0.00000 0.00001 0.00001 2.53065 R8 2.05462 -0.00002 0.00000 -0.00005 -0.00005 2.05457 R9 2.05261 -0.00002 0.00000 -0.00006 -0.00006 2.05255 A1 2.06867 0.00000 0.00000 -0.00003 -0.00003 2.06864 A2 2.01809 0.00000 0.00000 0.00000 0.00000 2.01809 A3 2.19619 0.00000 0.00000 0.00004 0.00004 2.19623 A4 2.11995 0.00000 0.00000 0.00000 0.00000 2.11996 A5 2.12602 0.00000 0.00000 0.00002 0.00002 2.12605 A6 2.03714 0.00000 0.00000 -0.00003 -0.00003 2.03711 A7 2.01809 0.00000 0.00000 0.00000 0.00000 2.01809 A8 2.19619 0.00000 0.00000 0.00004 0.00004 2.19623 A9 2.06867 0.00000 0.00000 -0.00003 -0.00003 2.06864 A10 2.12602 0.00000 0.00000 0.00002 0.00002 2.12605 A11 2.11995 0.00000 0.00000 0.00000 0.00000 2.11996 A12 2.03714 0.00000 0.00000 -0.00003 -0.00003 2.03711 D1 -0.04552 0.00000 0.00000 0.00003 0.00003 -0.04548 D2 3.08313 0.00000 0.00000 0.00003 0.00003 3.08316 D3 3.12009 0.00000 0.00000 0.00003 0.00003 3.12012 D4 -0.03445 0.00000 0.00000 0.00003 0.00003 -0.03442 D5 -0.48113 0.00000 0.00000 0.00039 0.00039 -0.48074 D6 2.63706 0.00000 0.00000 0.00040 0.00040 2.63745 D7 2.63706 0.00000 0.00000 0.00040 0.00040 2.63745 D8 -0.52793 0.00000 0.00000 0.00040 0.00040 -0.52754 D9 -0.03445 0.00000 0.00000 0.00003 0.00003 -0.03442 D10 3.12009 0.00000 0.00000 0.00003 0.00003 3.12012 D11 3.08313 0.00000 0.00000 0.00003 0.00003 3.08316 D12 -0.04552 0.00000 0.00000 0.00003 0.00003 -0.04548 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000642 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-9.110826D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3392 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4702 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0862 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0873 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0906 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3392 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0873 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.5261 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.6283 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.8326 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.4644 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.812 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.7197 -DE/DX = 0.0 ! ! A7 A(1,6,7) 115.6283 -DE/DX = 0.0 ! ! A8 A(1,6,8) 125.8326 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.5261 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.812 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.4644 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.7197 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -2.608 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 176.6505 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 178.7679 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -1.9737 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -27.567 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 151.0923 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 151.0923 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -30.2484 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) -1.9737 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 178.7679 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 176.6505 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -2.608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|6-31G(d)|C4H6|ZG1312|03-Dec -2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-0.0832569667,0.7303706998,0.55025 13756|H,-0.3694566027,1.1725266002,1.5052560974|C,0.109401118,1.541379 2514,-0.4978428474|H,-0.0537657073,2.6126599256,-0.4232974665|H,0.4472 953427,1.1641267673,-1.459943349|C,0.0832569668,-0.7303706998,0.550251 3756|H,0.369456603,-1.1725266002,1.5052560973|C,-0.1094011181,-1.54137 92514,-0.4978428474|H,-0.447295343,-1.1641267673,-1.4599433489|H,0.053 7657072,-2.6126599256,-0.4232974665||Version=EM64W-G09RevD.01|State=1- A|HF=-155.9864856|RMSD=3.252e-009|RMSF=1.591e-005|ZeroPoint=0.0853408| Thermal=0.0900421|Dipole=0.,0.,0.0474183|DipoleDeriv=-0.0829495,-0.051 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Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 03 12:40:19 2015.