Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4556. 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 13-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_butadiene_opt_6 31G.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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; 1/14=-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 -2.81965 0.10094 0. H -2.28649 -0.82676 0. H -3.88965 0.10094 0. C -2.14438 1.27592 0. H -2.67754 2.20362 0. C -0.60438 1.27592 0. H -0.07121 2.20362 0. C 0.07787 0.10497 0. H -0.44977 -0.82588 0. H 1.14785 0.11133 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -2.819650 0.100942 0.000000 2 1 0 -2.286486 -0.826763 0.000000 3 1 0 -3.889650 0.100942 0.000000 4 6 0 -2.144376 1.275919 0.000000 5 1 0 -2.677539 2.203624 0.000000 6 6 0 -0.604376 1.275919 0.000000 7 1 0 -0.071212 2.203624 0.000000 8 6 0 0.077868 0.104975 0.000000 9 1 0 -0.449775 -0.825881 0.000000 10 1 0 1.147849 0.111332 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.460518 3.753756 4.359099 2.271265 2.606327 8 C 2.897521 2.541320 3.967520 2.511867 3.463611 9 H 2.544663 1.836712 3.562547 2.699859 3.760431 10 H 3.967512 3.560152 5.037510 3.492135 4.360193 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487923 -1.469221 0.000000 2 1 0 0.568088 -1.641676 0.000000 3 1 0 -1.163637 -2.298866 0.000000 4 6 0 -0.972523 -0.203627 0.000000 5 1 0 -2.028534 -0.031172 0.000000 6 6 0 0.000000 0.990442 0.000000 7 1 0 -0.382616 1.989694 0.000000 8 6 0 1.338757 0.779971 0.000000 9 1 0 1.727303 -0.216990 0.000000 10 1 0 2.009529 1.613616 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1267027 6.1247705 4.6392012 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7662801216 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 3.98D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (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') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5398522. 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) = -155.976411414 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (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') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19560 -10.19532 -10.17897 -10.17882 -0.79337 Alpha occ. eigenvalues -- -0.71977 -0.61259 -0.53163 -0.49388 -0.43182 Alpha occ. eigenvalues -- -0.41290 -0.36758 -0.34950 -0.30959 -0.22433 Alpha virt. eigenvalues -- -0.02837 0.08225 0.11481 0.11637 0.15976 Alpha virt. eigenvalues -- 0.18119 0.21122 0.22487 0.29206 0.33130 Alpha virt. eigenvalues -- 0.43255 0.46887 0.53026 0.56015 0.57379 Alpha virt. eigenvalues -- 0.60224 0.61829 0.63564 0.67138 0.67911 Alpha virt. eigenvalues -- 0.68509 0.85177 0.85567 0.89427 0.91648 Alpha virt. eigenvalues -- 0.92398 0.97183 1.00891 1.06448 1.07001 Alpha virt. eigenvalues -- 1.16797 1.25449 1.35620 1.45537 1.47506 Alpha virt. eigenvalues -- 1.50488 1.65091 1.74389 1.74881 1.89698 Alpha virt. eigenvalues -- 1.96953 2.01622 2.13496 2.15332 2.21510 Alpha virt. eigenvalues -- 2.24254 2.29065 2.46876 2.51080 2.56215 Alpha virt. eigenvalues -- 2.62960 2.83201 2.96204 4.05775 4.15064 Alpha virt. eigenvalues -- 4.20390 4.44552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.041737 0.365080 0.368540 0.657034 -0.054241 -0.035188 2 H 0.365080 0.564656 -0.039823 -0.031708 0.006090 -0.017194 3 H 0.368540 -0.039823 0.556209 -0.026507 -0.006793 0.004420 4 C 0.657034 -0.031708 -0.026507 4.796560 0.366217 0.420193 5 H -0.054241 0.006090 -0.006793 0.366217 0.595971 -0.042220 6 C -0.035188 -0.017194 0.004420 0.420193 -0.042220 4.796885 7 H 0.005044 0.000019 -0.000134 -0.042322 -0.003490 0.366066 8 C -0.025377 0.004776 0.000339 -0.035185 0.005013 0.657446 9 H 0.004688 0.005604 -0.000097 -0.017018 0.000011 -0.031871 10 H 0.000333 -0.000093 -0.000004 0.004404 -0.000132 -0.026364 7 8 9 10 1 C 0.005044 -0.025377 0.004688 0.000333 2 H 0.000019 0.004776 0.005604 -0.000093 3 H -0.000134 0.000339 -0.000097 -0.000004 4 C -0.042322 -0.035185 -0.017018 0.004404 5 H -0.003490 0.005013 0.000011 -0.000132 6 C 0.366066 0.657446 -0.031871 -0.026364 7 H 0.596886 -0.054390 0.006142 -0.006915 8 C -0.054390 5.041587 0.364960 0.368659 9 H 0.006142 0.364960 0.565145 -0.039855 10 H -0.006915 0.368659 -0.039855 0.556052 Mulliken charges: 1 1 C -0.327651 2 H 0.142592 3 H 0.143850 4 C -0.091667 5 H 0.133574 6 C -0.092173 7 H 0.133094 8 C -0.327829 9 H 0.142292 10 H 0.143917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041208 4 C 0.041906 6 C 0.040922 8 C -0.041620 Electronic spatial extent (au): = 297.7017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1109 Y= 0.0849 Z= 0.0000 Tot= 0.1397 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5260 YY= -22.6266 ZZ= -27.9580 XY= -0.2208 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8442 YY= 1.7436 ZZ= -3.5878 XY= -0.2208 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1430 YYY= 1.0470 ZZZ= 0.0000 XYY= -0.1798 XXY= 0.0142 XXZ= 0.0000 XZZ= -0.1322 YZZ= 0.1021 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.0271 YYYY= -191.6678 ZZZZ= -29.0778 XXXY= -35.3666 XXXZ= 0.0000 YYYX= -33.4907 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.3609 XXZZ= -36.3928 YYZZ= -42.6542 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.0639 N-N= 1.047662801216D+02 E-N=-5.699680629944D+02 KE= 1.543704403614D+02 Symmetry A' KE= 1.501569501100D+02 Symmetry A" KE= 4.213490251340D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007734821 0.035412374 0.000000000 2 1 -0.002534262 -0.010996473 0.000000000 3 1 -0.011179170 -0.004063666 0.000000000 4 6 0.032030901 -0.032584704 0.000000000 5 1 -0.003191251 0.011806956 0.000000000 6 6 -0.030990554 -0.031580381 0.000000000 7 1 0.002990855 0.012066429 0.000000000 8 6 -0.008626627 0.034964043 0.000000000 9 1 0.002615198 -0.011088830 0.000000000 10 1 0.011150090 -0.003935746 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.035412374 RMS 0.015810148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033122730 RMS 0.012429274 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 -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01463 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.91358862D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18342076 RMS(Int)= 0.00993915 Iteration 2 RMS(Cart)= 0.01609517 RMS(Int)= 0.00008115 Iteration 3 RMS(Cart)= 0.00017404 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00827 0.00000 0.02113 0.02113 2.04314 R2 2.02201 0.01118 0.00000 0.02856 0.02856 2.05057 R3 2.56096 -0.01466 0.00000 -0.02626 -0.02626 2.53470 R4 2.02201 0.01183 0.00000 0.03021 0.03021 2.05222 R5 2.91018 -0.02286 0.00000 -0.07512 -0.07512 2.83506 R6 2.02201 0.01195 0.00000 0.03053 0.03053 2.05254 R7 2.56096 -0.01464 0.00000 -0.02622 -0.02622 2.53473 R8 2.02201 0.00836 0.00000 0.02135 0.02135 2.04335 R9 2.02201 0.01113 0.00000 0.02843 0.02843 2.05043 A1 2.09241 -0.00791 0.00000 -0.04418 -0.04418 2.04824 A2 2.09836 0.00761 0.00000 0.04246 0.04246 2.14082 A3 2.09241 0.00031 0.00000 0.00172 0.00172 2.09413 A4 2.09836 -0.01341 0.00000 -0.05168 -0.05168 2.04668 A5 2.09241 0.03312 0.00000 0.13851 0.13851 2.23092 A6 2.09241 -0.01971 0.00000 -0.08683 -0.08683 2.00558 A7 2.09241 -0.01950 0.00000 -0.08638 -0.08638 2.00603 A8 2.09836 0.03208 0.00000 0.13414 0.13414 2.23250 A9 2.09241 -0.01258 0.00000 -0.04776 -0.04776 2.04465 A10 2.09836 0.00774 0.00000 0.04322 0.04322 2.14158 A11 2.09241 0.00017 0.00000 0.00096 0.00096 2.09338 A12 2.09241 -0.00792 0.00000 -0.04419 -0.04419 2.04823 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.033123 0.000450 NO RMS Force 0.012429 0.000300 NO Maximum Displacement 0.558818 0.001800 NO RMS Displacement 0.192913 0.001200 NO Predicted change in Energy=-1.029610D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944599 0.123526 0.000000 2 1 0 -2.582200 -0.895113 0.000000 3 1 0 -4.019746 0.270254 0.000000 4 6 0 -2.123317 1.183994 0.000000 5 1 0 -2.581894 2.168411 0.000000 6 6 0 -0.623070 1.185734 0.000000 7 1 0 -0.166260 2.171160 0.000000 8 6 0 0.202348 0.128458 0.000000 9 1 0 -0.155342 -0.891963 0.000000 10 1 0 1.276732 0.280173 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081184 0.000000 3 H 1.085112 1.850572 0.000000 4 C 1.341304 2.129145 2.105080 0.000000 5 H 2.076803 3.063523 2.381263 1.085988 0.000000 6 C 2.552996 2.857991 3.517885 1.500248 2.191494 7 H 3.451373 3.903690 4.296836 2.191933 2.415636 8 C 3.146952 2.966716 4.224474 2.553992 3.451581 9 H 2.968362 2.426860 4.035389 2.860510 3.905642 10 H 4.224236 4.033937 5.296487 3.518127 4.295863 6 7 8 9 10 6 C 0.000000 7 H 1.086158 0.000000 8 C 1.341323 2.075693 0.000000 9 H 2.129693 3.063142 1.081296 0.000000 10 H 2.104587 2.378667 1.085042 1.850605 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535135 -1.562341 0.000000 2 1 0 0.498242 -1.880286 0.000000 3 1 0 -1.295121 -2.336866 0.000000 4 6 0 -0.894893 -0.270183 0.000000 5 1 0 -1.958286 -0.049810 0.000000 6 6 0 0.000000 0.933940 0.000000 7 1 0 -0.517325 1.888987 0.000000 8 6 0 1.340981 0.964217 0.000000 9 1 0 1.945587 0.067749 0.000000 10 1 0 1.861183 1.916428 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7914347 5.4360078 4.3506991 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.7929259865 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 4.33D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_butadiene_opt_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 0.000000 0.000000 -0.021634 Ang= -2.48 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=5398522. 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) = -155.985216029 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 0.002795412 0.006584437 0.000000000 2 1 0.000717795 -0.004082658 0.000000000 3 1 -0.000741723 -0.001765853 0.000000000 4 6 0.014879493 -0.003583706 0.000000000 5 1 0.000608342 0.002806093 0.000000000 6 6 -0.014605618 -0.003374006 0.000000000 7 1 -0.000780317 0.002787035 0.000000000 8 6 -0.002973727 0.006425596 0.000000000 9 1 -0.000700144 -0.004004050 0.000000000 10 1 0.000800489 -0.001792887 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014879493 RMS 0.004539093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018259258 RMS 0.003699864 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 DE= -8.80D-03 DEPred=-1.03D-02 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 5.0454D-01 8.2761D-01 Trust test= 8.55D-01 RLast= 2.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01482 0.01484 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15186 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16149 0.21955 0.22096 Eigenvalues --- 0.31335 0.36490 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37870 0.53515 0.53930 RFO step: Lambda=-1.78563595D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.05742. Iteration 1 RMS(Cart)= 0.02648613 RMS(Int)= 0.00007917 Iteration 2 RMS(Cart)= 0.00007923 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.23D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04314 0.00409 0.00121 0.01253 0.01374 2.05688 R2 2.05057 0.00050 0.00164 0.00273 0.00437 2.05493 R3 2.53470 -0.00228 -0.00151 -0.00559 -0.00710 2.52760 R4 2.05222 0.00229 0.00173 0.00786 0.00960 2.06182 R5 2.83506 -0.01826 -0.00431 -0.07096 -0.07528 2.75978 R6 2.05254 0.00220 0.00175 0.00763 0.00939 2.06193 R7 2.53473 -0.00226 -0.00151 -0.00556 -0.00706 2.52767 R8 2.04335 0.00401 0.00123 0.01232 0.01355 2.05690 R9 2.05043 0.00054 0.00163 0.00285 0.00448 2.05492 A1 2.04824 -0.00174 -0.00254 -0.01398 -0.01651 2.03172 A2 2.14082 -0.00032 0.00244 0.00043 0.00287 2.14369 A3 2.09413 0.00206 0.00010 0.01355 0.01365 2.10778 A4 2.04668 0.00345 -0.00297 0.01695 0.01399 2.06067 A5 2.23092 -0.00334 0.00795 -0.00853 -0.00058 2.23034 A6 2.00558 -0.00011 -0.00499 -0.00842 -0.01341 1.99218 A7 2.00603 -0.00015 -0.00496 -0.00885 -0.01381 1.99222 A8 2.23250 -0.00356 0.00770 -0.00981 -0.00211 2.23039 A9 2.04465 0.00371 -0.00274 0.01867 0.01592 2.06057 A10 2.14158 -0.00039 0.00248 0.00006 0.00254 2.14413 A11 2.09338 0.00213 0.00006 0.01395 0.01401 2.10738 A12 2.04823 -0.00174 -0.00254 -0.01402 -0.01655 2.03168 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.018259 0.000450 NO RMS Force 0.003700 0.000300 NO Maximum Displacement 0.059722 0.001800 NO RMS Displacement 0.026526 0.001200 NO Predicted change in Energy=-8.819895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.920890 0.126748 0.000000 2 1 0 -2.557931 -0.899409 0.000000 3 1 0 -4.000368 0.257954 0.000000 4 6 0 -2.103002 1.185096 0.000000 5 1 0 -2.550879 2.180000 0.000000 6 6 0 -0.642592 1.187456 0.000000 7 1 0 -0.197863 2.183835 0.000000 8 6 0 0.178781 0.131766 0.000000 9 1 0 -0.180366 -0.895740 0.000000 10 1 0 1.257762 0.266930 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088456 0.000000 3 H 1.087423 1.849354 0.000000 4 C 1.337550 2.133569 2.111774 0.000000 5 H 2.086325 3.079416 2.407338 1.091067 0.000000 6 C 2.513114 2.832583 3.484055 1.460413 2.150978 7 H 3.412694 3.882823 4.262401 2.151055 2.353019 8 C 3.099675 2.924537 4.181054 2.513173 3.412669 9 H 2.925056 2.377568 3.990417 2.833092 3.883234 10 H 4.181003 3.989971 5.258138 3.483930 4.262110 6 7 8 9 10 6 C 0.000000 7 H 1.091126 0.000000 8 C 1.337585 2.086348 0.000000 9 H 2.133860 3.079625 1.088464 0.000000 10 H 2.111566 2.406942 1.087415 1.849328 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542318 -1.535568 0.000000 2 1 0 0.493167 -1.870988 0.000000 3 1 0 -1.302572 -2.313065 0.000000 4 6 0 -0.885700 -0.242847 0.000000 5 1 0 -1.947977 0.006144 0.000000 6 6 0 0.000000 0.918334 0.000000 7 1 0 -0.520962 1.877059 0.000000 8 6 0 1.337543 0.929003 0.000000 9 1 0 1.935235 0.019322 0.000000 10 1 0 1.885963 1.867994 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7205521 5.6143581 4.4612167 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6136495350 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 4.04D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_butadiene_opt_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000000 0.000000 0.006459 Ang= 0.74 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=5398522. 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) = -155.985805487 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0102 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 -0.003216373 -0.002227954 0.000000000 2 1 -0.000043908 0.000883634 0.000000000 3 1 0.000933523 -0.000737496 0.000000000 4 6 -0.004193290 0.003289460 0.000000000 5 1 -0.000914144 -0.001216726 0.000000000 6 6 0.004195777 0.003278763 0.000000000 7 1 0.000896603 -0.001250586 0.000000000 8 6 0.003242231 -0.002167925 0.000000000 9 1 0.000016075 0.000909392 0.000000000 10 1 -0.000916493 -0.000760564 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004195777 RMS 0.001792648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007434198 RMS 0.001684747 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.89D-04 DEPred=-8.82D-04 R= 6.68D-01 TightC=F SS= 1.41D+00 RLast= 9.01D-02 DXNew= 8.4853D-01 2.7045D-01 Trust test= 6.68D-01 RLast= 9.01D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01500 0.01500 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14685 0.16000 0.16000 Eigenvalues --- 0.16000 0.16135 0.16515 0.21997 0.25663 Eigenvalues --- 0.35366 0.36362 0.37230 0.37230 0.37230 Eigenvalues --- 0.37302 0.37789 0.53930 0.55618 RFO step: Lambda=-8.33692409D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.26078. Iteration 1 RMS(Cart)= 0.01049059 RMS(Int)= 0.00004506 Iteration 2 RMS(Cart)= 0.00005314 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05688 -0.00085 -0.00358 0.00142 -0.00216 2.05472 R2 2.05493 -0.00102 -0.00114 -0.00129 -0.00243 2.05251 R3 2.52760 0.00307 0.00185 0.00270 0.00455 2.53216 R4 2.06182 -0.00073 -0.00250 0.00049 -0.00201 2.05981 R5 2.75978 0.00743 0.01963 0.00082 0.02045 2.78023 R6 2.06193 -0.00078 -0.00245 0.00036 -0.00209 2.05984 R7 2.52767 0.00303 0.00184 0.00266 0.00450 2.53217 R8 2.05690 -0.00086 -0.00353 0.00134 -0.00219 2.05471 R9 2.05492 -0.00100 -0.00117 -0.00123 -0.00240 2.05251 A1 2.03172 -0.00025 0.00431 -0.00476 -0.00045 2.03127 A2 2.14369 -0.00077 -0.00075 -0.00330 -0.00405 2.13964 A3 2.10778 0.00102 -0.00356 0.00805 0.00450 2.11227 A4 2.06067 -0.00080 -0.00365 0.00027 -0.00338 2.05729 A5 2.23034 -0.00116 0.00015 -0.00597 -0.00581 2.22453 A6 1.99218 0.00195 0.00350 0.00570 0.00919 2.00137 A7 1.99222 0.00195 0.00360 0.00555 0.00915 2.00138 A8 2.23039 -0.00116 0.00055 -0.00628 -0.00573 2.22466 A9 2.06057 -0.00079 -0.00415 0.00073 -0.00342 2.05715 A10 2.14413 -0.00083 -0.00066 -0.00365 -0.00431 2.13981 A11 2.10738 0.00107 -0.00365 0.00838 0.00473 2.11211 A12 2.03168 -0.00024 0.00432 -0.00473 -0.00042 2.03126 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007434 0.000450 NO RMS Force 0.001685 0.000300 NO Maximum Displacement 0.026642 0.001800 NO RMS Displacement 0.010480 0.001200 NO Predicted change in Energy=-1.361924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.921609 0.126411 0.000000 2 1 0 -2.548945 -0.895044 0.000000 3 1 0 -4.001106 0.246343 0.000000 4 6 0 -2.108423 1.191409 0.000000 5 1 0 -2.564978 2.181190 0.000000 6 6 0 -0.637189 1.193783 0.000000 7 1 0 -0.183816 2.185042 0.000000 8 6 0 0.179568 0.131511 0.000000 9 1 0 -0.189490 -0.891244 0.000000 10 1 0 1.258641 0.255234 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087312 0.000000 3 H 1.086139 1.847034 0.000000 4 C 1.339960 2.132450 2.115514 0.000000 5 H 2.085498 3.076275 2.409584 1.090003 0.000000 6 C 2.521479 2.831608 3.494794 1.471236 2.165950 7 H 3.425415 3.883395 4.281385 2.165968 2.381164 8 C 3.101181 2.915235 4.182251 2.521565 3.425451 9 H 2.915492 2.359458 3.977753 2.831916 3.883657 10 H 4.182234 3.977542 5.259754 3.494788 4.281280 6 7 8 9 10 6 C 0.000000 7 H 1.090019 0.000000 8 C 1.339968 2.085434 0.000000 9 H 2.132551 3.076291 1.087305 0.000000 10 H 2.115430 2.409324 1.086143 1.847023 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541149 -1.537482 0.000000 2 1 0 0.496447 -1.862506 0.000000 3 1 0 -1.292590 -2.321724 0.000000 4 6 0 -0.892459 -0.244395 0.000000 5 1 0 -1.955901 -0.005236 0.000000 6 6 0 0.000000 0.925243 0.000000 7 1 0 -0.511484 1.887804 0.000000 8 6 0 1.339965 0.928026 0.000000 9 1 0 1.927711 0.013266 0.000000 10 1 0 1.897680 1.860045 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5619261 5.5970167 4.4435626 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4036708949 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 4.09D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_butadiene_opt_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000076 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=5398522. 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) = -155.985946448 A.U. after 9 cycles NFock= 9 Conv=0.53D-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 -0.000072109 0.000152689 0.000000000 2 1 0.000033226 0.000058955 0.000000000 3 1 0.000175245 -0.000208617 0.000000000 4 6 0.000013891 0.000260631 0.000000000 5 1 -0.000096956 -0.000270349 0.000000000 6 6 -0.000001012 0.000275206 0.000000000 7 1 0.000087652 -0.000275685 0.000000000 8 6 0.000080207 0.000160764 0.000000000 9 1 -0.000045952 0.000063623 0.000000000 10 1 -0.000174191 -0.000217217 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275685 RMS 0.000133332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000667943 RMS 0.000242630 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.41D-04 DEPred=-1.36D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 8.4853D-01 8.6162D-02 Trust test= 1.04D+00 RLast= 2.87D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01493 0.01493 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14051 0.15933 0.16000 Eigenvalues --- 0.16000 0.16000 0.16165 0.21997 0.23136 Eigenvalues --- 0.36296 0.36827 0.37211 0.37230 0.37230 Eigenvalues --- 0.37230 0.38951 0.53930 0.57844 RFO step: Lambda=-7.83316849D-06 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.09044. Iteration 1 RMS(Cart)= 0.00510615 RMS(Int)= 0.00000915 Iteration 2 RMS(Cart)= 0.00001083 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05472 -0.00004 -0.00020 0.00004 -0.00015 2.05457 R2 2.05251 -0.00020 -0.00022 -0.00036 -0.00058 2.05193 R3 2.53216 -0.00008 0.00041 -0.00048 -0.00007 2.53209 R4 2.05981 -0.00020 -0.00018 -0.00040 -0.00058 2.05922 R5 2.78023 -0.00005 0.00185 -0.00143 0.00042 2.78065 R6 2.05984 -0.00021 -0.00019 -0.00042 -0.00061 2.05922 R7 2.53217 -0.00009 0.00041 -0.00049 -0.00009 2.53209 R8 2.05471 -0.00004 -0.00020 0.00005 -0.00015 2.05456 R9 2.05251 -0.00020 -0.00022 -0.00036 -0.00058 2.05193 A1 2.03127 -0.00009 -0.00004 -0.00092 -0.00096 2.03031 A2 2.13964 -0.00020 -0.00037 -0.00097 -0.00133 2.13831 A3 2.11227 0.00029 0.00041 0.00189 0.00229 2.11456 A4 2.05729 0.00012 -0.00031 0.00009 -0.00022 2.05707 A5 2.22453 -0.00065 -0.00053 -0.00231 -0.00284 2.22169 A6 2.00137 0.00053 0.00083 0.00222 0.00306 2.00442 A7 2.00138 0.00053 0.00083 0.00222 0.00305 2.00443 A8 2.22466 -0.00067 -0.00052 -0.00244 -0.00296 2.22170 A9 2.05715 0.00013 -0.00031 0.00022 -0.00009 2.05706 A10 2.13981 -0.00022 -0.00039 -0.00111 -0.00150 2.13831 A11 2.11211 0.00031 0.00043 0.00200 0.00243 2.11454 A12 2.03126 -0.00009 -0.00004 -0.00089 -0.00093 2.03033 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.014077 0.001800 NO RMS Displacement 0.005108 0.001200 NO Predicted change in Energy=-4.812140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.918589 0.126596 0.000000 2 1 0 -2.541648 -0.893203 0.000000 3 1 0 -3.998388 0.240904 0.000000 4 6 0 -2.108502 1.193908 0.000000 5 1 0 -2.567998 2.181985 0.000000 6 6 0 -0.637045 1.196355 0.000000 7 1 0 -0.180837 2.185955 0.000000 8 6 0 0.176593 0.131750 0.000000 9 1 0 -0.196940 -0.889293 0.000000 10 1 0 1.256005 0.249678 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087233 0.000000 3 H 1.085832 1.846155 0.000000 4 C 1.339923 2.131583 2.116574 0.000000 5 H 2.085075 3.075301 2.411185 1.089694 0.000000 6 C 2.519886 2.827325 3.494497 1.471459 2.167958 7 H 3.425820 3.880031 4.284497 2.167960 2.387164 8 C 3.095187 2.905059 4.176408 2.519889 3.425820 9 H 2.905066 2.344712 3.965899 2.827330 3.880034 10 H 4.176408 3.965898 5.254400 3.494493 4.284485 6 7 8 9 10 6 C 0.000000 7 H 1.089694 0.000000 8 C 1.339923 2.085069 0.000000 9 H 2.131577 3.075290 1.087224 0.000000 10 H 2.116563 2.411158 1.085835 1.846159 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540799 -1.534821 0.000000 2 1 0 0.497654 -1.856833 0.000000 3 1 0 -1.289010 -2.321721 0.000000 4 6 0 -0.894099 -0.242314 0.000000 5 1 0 -1.957662 -0.005103 0.000000 6 6 0 0.000000 0.926350 0.000000 7 1 0 -0.507153 1.890834 0.000000 8 6 0 1.339919 0.923447 0.000000 9 1 0 1.922358 0.005395 0.000000 10 1 0 1.903684 1.851459 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5033053 5.6136677 4.4515445 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4408415748 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 4.07D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_butadiene_opt_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000664 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5398522. 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) = -155.985951810 A.U. after 8 cycles NFock= 8 Conv=0.36D-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 0.000068248 -0.000002765 0.000000000 2 1 0.000000382 -0.000019668 0.000000000 3 1 -0.000004580 -0.000006454 0.000000000 4 6 0.000010113 0.000046006 0.000000000 5 1 0.000018824 -0.000017465 0.000000000 6 6 -0.000010042 0.000051273 0.000000000 7 1 -0.000019766 -0.000017221 0.000000000 8 6 -0.000062292 -0.000004774 0.000000000 9 1 -0.000003998 -0.000020189 0.000000000 10 1 0.000003111 -0.000008743 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068248 RMS 0.000022966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117092 RMS 0.000039379 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.36D-06 DEPred=-4.81D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 7.35D-03 DXNew= 8.4853D-01 2.2064D-02 Trust test= 1.11D+00 RLast= 7.35D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01491 0.01491 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.13634 0.15994 0.16000 Eigenvalues --- 0.16000 0.16111 0.16159 0.20864 0.21999 Eigenvalues --- 0.36620 0.36851 0.37229 0.37230 0.37230 Eigenvalues --- 0.37260 0.38089 0.53930 0.58043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.87894583D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10985 -0.10985 Iteration 1 RMS(Cart)= 0.00075752 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.98D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05457 0.00002 -0.00002 0.00006 0.00004 2.05462 R2 2.05193 0.00000 -0.00006 0.00007 0.00000 2.05193 R3 2.53209 -0.00002 -0.00001 0.00001 0.00000 2.53209 R4 2.05922 -0.00002 -0.00006 -0.00001 -0.00007 2.05915 R5 2.78065 -0.00009 0.00005 -0.00019 -0.00015 2.78051 R6 2.05922 -0.00002 -0.00007 -0.00001 -0.00007 2.05915 R7 2.53209 -0.00001 -0.00001 0.00002 0.00001 2.53210 R8 2.05456 0.00002 -0.00002 0.00006 0.00005 2.05460 R9 2.05193 0.00000 -0.00006 0.00006 0.00000 2.05193 A1 2.03031 -0.00001 -0.00011 -0.00003 -0.00013 2.03018 A2 2.13831 0.00000 -0.00015 0.00016 0.00001 2.13832 A3 2.11456 0.00001 0.00025 -0.00013 0.00012 2.11468 A4 2.05707 0.00007 -0.00002 0.00026 0.00023 2.05730 A5 2.22169 -0.00011 -0.00031 -0.00019 -0.00050 2.22120 A6 2.00442 0.00005 0.00034 -0.00007 0.00027 2.00469 A7 2.00443 0.00005 0.00034 -0.00007 0.00027 2.00469 A8 2.22170 -0.00012 -0.00032 -0.00020 -0.00053 2.22117 A9 2.05706 0.00007 -0.00001 0.00027 0.00026 2.05732 A10 2.13831 0.00000 -0.00016 0.00014 -0.00002 2.13829 A11 2.11454 0.00001 0.00027 -0.00012 0.00015 2.11469 A12 2.03033 -0.00001 -0.00010 -0.00002 -0.00012 2.03020 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002145 0.001800 NO RMS Displacement 0.000758 0.001200 YES Predicted change in Energy=-9.962178D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.918000 0.126561 0.000000 2 1 0 -2.540545 -0.893073 0.000000 3 1 0 -3.997872 0.240188 0.000000 4 6 0 -2.108457 1.194287 0.000000 5 1 0 -2.568211 2.182201 0.000000 6 6 0 -0.637077 1.196752 0.000000 7 1 0 -0.180634 2.186200 0.000000 8 6 0 0.176016 0.131724 0.000000 9 1 0 -0.198075 -0.889141 0.000000 10 1 0 1.255506 0.248936 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087256 0.000000 3 H 1.085833 1.846100 0.000000 4 C 1.339925 2.131612 2.116647 0.000000 5 H 2.085188 3.075399 2.411503 1.089655 0.000000 6 C 2.519508 2.826757 3.494275 1.471382 2.168038 7 H 3.425680 3.879575 4.284655 2.168039 2.387580 8 C 3.094021 2.903431 4.175297 2.519495 3.425674 9 H 2.903385 2.342473 3.964069 2.826700 3.879522 10 H 4.175299 3.964112 5.253385 3.494271 4.284661 6 7 8 9 10 6 C 0.000000 7 H 1.089655 0.000000 8 C 1.339927 2.085203 0.000000 9 H 2.131589 3.075391 1.087249 0.000000 10 H 2.116654 2.411532 1.085834 1.846108 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339919 -0.922552 0.000000 2 1 0 1.921683 -0.004033 0.000000 3 1 0 1.904522 -1.850053 0.000000 4 6 0 0.000000 -0.926478 0.000000 5 1 0 -0.506630 -1.891193 0.000000 6 6 0 -0.894356 0.241893 0.000000 7 1 0 -1.957882 0.004699 0.000000 8 6 0 -0.540716 1.534311 0.000000 9 1 0 0.497843 1.856036 0.000000 10 1 0 -1.288622 2.321503 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4916579 5.6170568 4.4531754 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4483279997 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 4.06D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_butadiene_opt_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.794146 0.000000 0.000000 -0.607727 Ang= -74.85 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5398522. 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) = -155.985951916 A.U. after 6 cycles NFock= 6 Conv=0.47D-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 0.000019143 -0.000008572 0.000000000 2 1 0.000000028 0.000007259 0.000000000 3 1 -0.000005050 0.000003920 0.000000000 4 6 -0.000015500 0.000000282 0.000000000 5 1 0.000005387 -0.000001164 0.000000000 6 6 0.000014585 -0.000008210 0.000000000 7 1 -0.000004228 -0.000001479 0.000000000 8 6 -0.000022091 0.000007815 0.000000000 9 1 0.000003467 -0.000003071 0.000000000 10 1 0.000004259 0.000003220 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022091 RMS 0.000007535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014476 RMS 0.000004920 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 DE= -1.06D-07 DEPred=-9.96D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 9.47D-04 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01491 0.01491 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.13787 0.15997 0.16000 Eigenvalues --- 0.16000 0.16106 0.16164 0.20966 0.21996 Eigenvalues --- 0.36597 0.36962 0.37229 0.37230 0.37231 Eigenvalues --- 0.37301 0.37930 0.53930 0.58375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.34888622D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07810 -0.08804 0.00994 Iteration 1 RMS(Cart)= 0.00002948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.29D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05462 -0.00001 0.00000 -0.00003 -0.00002 2.05459 R2 2.05193 0.00001 0.00001 0.00001 0.00002 2.05194 R3 2.53209 -0.00001 0.00000 -0.00002 -0.00002 2.53207 R4 2.05915 0.00000 0.00000 -0.00001 -0.00001 2.05914 R5 2.78051 0.00000 -0.00002 0.00002 0.00000 2.78051 R6 2.05915 0.00000 0.00000 -0.00001 -0.00001 2.05914 R7 2.53210 -0.00001 0.00000 -0.00003 -0.00003 2.53207 R8 2.05460 0.00000 0.00001 0.00000 0.00000 2.05461 R9 2.05193 0.00000 0.00001 0.00001 0.00001 2.05194 A1 2.03018 0.00000 0.00000 0.00003 0.00003 2.03021 A2 2.13832 0.00000 0.00001 -0.00002 0.00000 2.13832 A3 2.11468 0.00000 -0.00001 -0.00001 -0.00002 2.11466 A4 2.05730 0.00001 0.00002 0.00003 0.00005 2.05735 A5 2.22120 -0.00001 -0.00001 -0.00003 -0.00004 2.22116 A6 2.00469 0.00000 -0.00001 0.00000 -0.00001 2.00468 A7 2.00469 0.00000 -0.00001 0.00000 -0.00001 2.00468 A8 2.22117 0.00000 -0.00001 0.00001 0.00000 2.22117 A9 2.05732 0.00000 0.00002 0.00000 0.00002 2.05734 A10 2.13829 0.00001 0.00001 0.00004 0.00005 2.13834 A11 2.11469 -0.00001 -0.00001 -0.00003 -0.00004 2.11465 A12 2.03020 0.00000 0.00000 -0.00001 -0.00001 2.03019 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000096 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-1.224296D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3399 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4714 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3399 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0872 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3206 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5169 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1625 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8745 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.2652 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.8603 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.8604 -DE/DX = 0.0 ! ! A8 A(4,6,8) 127.2639 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.8758 -DE/DX = 0.0 ! ! A10 A(6,8,9) 122.515 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.1629 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.3221 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.918000 0.126561 0.000000 2 1 0 -2.540545 -0.893073 0.000000 3 1 0 -3.997872 0.240188 0.000000 4 6 0 -2.108457 1.194287 0.000000 5 1 0 -2.568211 2.182201 0.000000 6 6 0 -0.637077 1.196752 0.000000 7 1 0 -0.180634 2.186200 0.000000 8 6 0 0.176016 0.131724 0.000000 9 1 0 -0.198075 -0.889141 0.000000 10 1 0 1.255506 0.248936 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087256 0.000000 3 H 1.085833 1.846100 0.000000 4 C 1.339925 2.131612 2.116647 0.000000 5 H 2.085188 3.075399 2.411503 1.089655 0.000000 6 C 2.519508 2.826757 3.494275 1.471382 2.168038 7 H 3.425680 3.879575 4.284655 2.168039 2.387580 8 C 3.094021 2.903431 4.175297 2.519495 3.425674 9 H 2.903385 2.342473 3.964069 2.826700 3.879522 10 H 4.175299 3.964112 5.253385 3.494271 4.284661 6 7 8 9 10 6 C 0.000000 7 H 1.089655 0.000000 8 C 1.339927 2.085203 0.000000 9 H 2.131589 3.075391 1.087249 0.000000 10 H 2.116654 2.411532 1.085834 1.846108 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339919 -0.922552 0.000000 2 1 0 1.921683 -0.004033 0.000000 3 1 0 1.904522 -1.850053 0.000000 4 6 0 0.000000 -0.926478 0.000000 5 1 0 -0.506630 -1.891193 0.000000 6 6 0 -0.894356 0.241893 0.000000 7 1 0 -1.957882 0.004699 0.000000 8 6 0 -0.540716 1.534311 0.000000 9 1 0 0.497843 1.856036 0.000000 10 1 0 -1.288622 2.321503 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4916579 5.6170568 4.4531754 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (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') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19202 -10.19171 -10.18282 -10.18282 -0.79824 Alpha occ. eigenvalues -- -0.72472 -0.61822 -0.52662 -0.48756 -0.43655 Alpha occ. eigenvalues -- -0.41617 -0.35979 -0.34786 -0.31707 -0.22733 Alpha virt. eigenvalues -- -0.03015 0.09642 0.10083 0.11473 0.15316 Alpha virt. eigenvalues -- 0.19206 0.20164 0.21005 0.30620 0.34058 Alpha virt. eigenvalues -- 0.43251 0.46727 0.52744 0.53219 0.58678 Alpha virt. eigenvalues -- 0.59540 0.62692 0.64101 0.67720 0.68958 Alpha virt. eigenvalues -- 0.69326 0.83377 0.86035 0.88106 0.89353 Alpha virt. eigenvalues -- 0.93017 0.95614 0.98679 1.05508 1.07751 Alpha virt. eigenvalues -- 1.18333 1.23858 1.34036 1.45808 1.48272 Alpha virt. eigenvalues -- 1.52120 1.65585 1.75242 1.77710 1.87982 Alpha virt. eigenvalues -- 1.96074 2.00786 2.10515 2.16316 2.21993 Alpha virt. eigenvalues -- 2.25180 2.27871 2.54175 2.54998 2.55358 Alpha virt. eigenvalues -- 2.62110 2.86557 3.07913 4.06616 4.14857 Alpha virt. eigenvalues -- 4.20072 4.48265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057225 0.364832 0.364742 0.653689 -0.057729 -0.038766 2 H 0.364832 0.566516 -0.043073 -0.030980 0.006020 -0.012451 3 H 0.364742 -0.043073 0.558535 -0.020413 -0.008382 0.004446 4 C 0.653689 -0.030980 -0.020413 4.753010 0.364295 0.448158 5 H -0.057729 0.006020 -0.008382 0.364295 0.612888 -0.043436 6 C -0.038766 -0.012451 0.004446 0.448158 -0.043436 4.753004 7 H 0.006462 0.000017 -0.000167 -0.043436 -0.006887 0.364295 8 C -0.021275 0.005190 0.000081 -0.038765 0.006462 0.653691 9 H 0.005191 0.003281 -0.000102 -0.012452 0.000017 -0.030980 10 H 0.000081 -0.000102 0.000001 0.004446 -0.000167 -0.020414 7 8 9 10 1 C 0.006462 -0.021275 0.005191 0.000081 2 H 0.000017 0.005190 0.003281 -0.000102 3 H -0.000167 0.000081 -0.000102 0.000001 4 C -0.043436 -0.038765 -0.012452 0.004446 5 H -0.006887 0.006462 0.000017 -0.000167 6 C 0.364295 0.653691 -0.030980 -0.020414 7 H 0.612886 -0.057730 0.006020 -0.008381 8 C -0.057730 5.057226 0.364832 0.364743 9 H 0.006020 0.364832 0.566513 -0.043072 10 H -0.008381 0.364743 -0.043072 0.558531 Mulliken charges: 1 1 C -0.334452 2 H 0.140751 3 H 0.144332 4 C -0.077552 5 H 0.126920 6 C -0.077548 7 H 0.126921 8 C -0.334454 9 H 0.140752 10 H 0.144333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049370 4 C 0.049368 6 C 0.049373 8 C -0.049370 Electronic spatial extent (au): = 308.6434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0677 Y= -0.0518 Z= 0.0000 Tot= 0.0853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5623 YY= -22.6337 ZZ= -27.9022 XY= 0.1319 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8038 YY= 1.7324 ZZ= -3.5362 XY= 0.1319 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2486 YYY= -0.1986 ZZZ= 0.0000 XYY= -0.0764 XXY= -0.0501 XXZ= 0.0000 XZZ= -0.1672 YZZ= -0.1279 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.5442 YYYY= -207.6561 ZZZZ= -28.9118 XXXY= 42.3663 XXXZ= 0.0000 YYYX= 39.1822 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.2302 XXZZ= -36.3478 YYZZ= -45.7784 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 17.4343 N-N= 1.044483279997D+02 E-N=-5.693465972867D+02 KE= 1.543940379223D+02 Symmetry A' KE= 1.501630716858D+02 Symmetry A" KE= 4.230966236486D+00 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d)|C4H6|JC6613|13-Oct -2015|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafin e||Title Card Required||0,1|C,-2.9180000419,0.1265608319,0.|H,-2.54054 45755,-0.8930730785,0.|H,-3.9978718865,0.240187961,0.|C,-2.1084565295, 1.194286793,0.|H,-2.5682108893,2.1822011949,0.|C,-0.6370768799,1.19675 1913,0.|H,-0.1806340372,2.1862000717,0.|C,0.1760164681,0.131724112,0.| H,-0.1980748339,-0.8891413103,0.|H,1.2555055257,0.2489363214,0.||Versi on=EM64W-G09RevD.01|State=1-A'|HF=-155.9859519|RMSD=4.749e-009|RMSF=7. 535e-006|Dipole=-0.0000534,0.0335517,0.|Quadrupole=1.2129107,1.4161457 ,-2.6290564,-0.0003142,0.,0.|PG=CS [SG(C4H6)]||@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 14:24:40 2015.