Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6660. 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 31-Oct-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\B utadiene minimum.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-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 -3.03854 1.48867 0.37747 H -2.56729 0.62999 0.80815 H -4.10467 1.52646 0.29475 C -2.28974 2.52854 -0.0636 H -2.51435 2.65221 -1.10242 C -0.75527 2.47802 0.05652 H -0.46353 3.32267 0.64504 C -0.0717 1.24584 0.67784 H 0.88222 1.528 1.07195 H -0.68286 0.85849 1.46609 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) 1.54 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) 106.7786 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 106.7787 estimate D2E/DX2 ! ! A7 A(4,6,7) 106.7786 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 106.7787 estimate D2E/DX2 ! ! A10 A(6,8,9) 109.4712 estimate D2E/DX2 ! ! A11 A(6,8,10) 109.4712 estimate D2E/DX2 ! ! A12 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 121.371 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.1111 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -58.629 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.8889 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -121.4822 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 117.0357 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -121.4821 estimate D2E/DX2 ! ! D9 D(4,6,8,9) -155.2885 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -35.2885 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -33.8064 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 86.1936 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -3.038542 1.488674 0.377472 2 1 0 -2.567287 0.629993 0.808152 3 1 0 -4.104670 1.526456 0.294754 4 6 0 -2.289743 2.528543 -0.063595 5 1 0 -2.514353 2.652205 -1.102421 6 6 0 -0.755266 2.478024 0.056515 7 1 0 -0.463530 3.322671 0.645040 8 6 0 -0.071696 1.245835 0.677839 9 1 0 0.882222 1.527996 1.071952 10 1 0 -0.682860 0.858491 1.466091 --------------------------------------------------------------------- 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 1.954139 2.782523 2.397607 1.070000 0.000000 6 C 2.509019 2.695106 3.490093 1.540000 2.113731 7 H 3.172668 3.420952 4.075168 2.113730 2.776511 8 C 2.991884 2.573756 4.060836 2.667358 3.333733 9 H 3.981990 3.574230 5.047092 3.514531 4.186701 10 H 2.670479 2.009020 3.677906 2.776885 3.628916 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.540000 2.113731 0.000000 9 H 2.148263 2.283454 1.070000 0.000000 10 H 2.148263 2.606610 1.070000 1.747303 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437462 0.575866 0.039819 2 1 0 0.856203 1.469501 -0.052129 3 1 0 2.502946 0.638314 0.115615 4 6 0 0.828803 -0.634783 0.060606 5 1 0 1.229672 -1.196129 -0.757376 6 6 0 -0.704717 -0.727562 -0.045730 7 1 0 -1.045332 -1.232740 0.833859 8 6 0 -1.546579 0.555395 -0.175688 9 1 0 -2.536549 0.370532 0.185818 10 1 0 -1.096752 1.337024 0.400170 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9207629 5.8084718 4.5329108 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.2129954777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.214556468854 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 1.0167 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.02630 -0.91443 -0.79331 -0.67290 -0.59518 Alpha occ. eigenvalues -- -0.52889 -0.50870 -0.49845 -0.44175 -0.36835 Alpha occ. eigenvalues -- -0.32809 Alpha virt. eigenvalues -- -0.02912 0.02071 0.14766 0.16027 0.19307 Alpha virt. eigenvalues -- 0.21344 0.21658 0.22106 0.22595 0.23129 Alpha virt. eigenvalues -- 0.23935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.277349 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846863 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849790 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.187369 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.830439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114525 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.846807 0.000000 0.000000 0.000000 8 C 0.000000 4.340482 0.000000 0.000000 9 H 0.000000 0.000000 0.865747 0.000000 10 H 0.000000 0.000000 0.000000 0.840627 Mulliken charges: 1 1 C -0.277349 2 H 0.153137 3 H 0.150210 4 C -0.187369 5 H 0.169561 6 C -0.114525 7 H 0.153193 8 C -0.340482 9 H 0.134253 10 H 0.159373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025997 4 C -0.017808 6 C 0.038668 8 C -0.046857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4389 Y= 0.4853 Z= 0.8358 Tot= 1.0614 N-N= 7.021299547772D+01 E-N=-1.137632780159D+02 KE=-1.288094597733D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005683401 0.019448927 0.007460050 2 1 -0.005479092 -0.003113660 0.017341102 3 1 -0.005490757 -0.007171976 -0.001664622 4 6 0.059335056 -0.074655178 -0.037728834 5 1 -0.014871449 0.046898904 -0.011142785 6 6 -0.011673889 -0.104899893 0.106330211 7 1 0.024769948 0.022948058 -0.030246347 8 6 -0.061600002 0.150887594 -0.016116697 9 1 0.013242335 -0.014558815 -0.013774176 10 1 -0.003915552 -0.035783961 -0.020457904 ------------------------------------------------------------------- Cartesian Forces: Max 0.150887594 RMS 0.047457874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.123964595 RMS 0.029469247 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 0.00237 0.02660 0.02681 0.02681 Eigenvalues --- 0.03675 0.05087 0.12924 0.13189 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.23556 0.23560 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.53930 RFO step: Lambda=-1.13116647D-01 EMin= 2.36824062D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.08387334 RMS(Int)= 0.01015031 Iteration 2 RMS(Cart)= 0.00833378 RMS(Int)= 0.00434374 Iteration 3 RMS(Cart)= 0.00005544 RMS(Int)= 0.00434344 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00434344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00707 0.00000 0.00941 0.00941 2.03142 R2 2.02201 0.00535 0.00000 0.00712 0.00712 2.02913 R3 2.56096 0.00342 0.00000 0.00339 0.00339 2.56435 R4 2.02201 0.01936 0.00000 0.02579 0.02579 2.04780 R5 2.91018 -0.03764 0.00000 -0.06110 -0.06110 2.84908 R6 2.02201 0.00823 0.00000 0.01097 0.01097 2.03297 R7 2.91018 -0.12396 0.00000 -0.20124 -0.20124 2.70894 R8 2.02201 0.00289 0.00000 0.00385 0.00385 2.02586 R9 2.02201 0.00012 0.00000 0.00016 0.00016 2.02217 A1 2.09241 -0.01000 0.00000 -0.02367 -0.02392 2.06850 A2 2.09836 0.00756 0.00000 0.01790 0.01766 2.11601 A3 2.09241 0.00244 0.00000 0.00577 0.00552 2.09793 A4 1.86364 0.02196 0.00000 0.08541 0.08171 1.94535 A5 2.09440 0.01092 0.00000 0.03276 0.02943 2.12383 A6 1.86364 0.00180 0.00000 0.02634 0.02125 1.88489 A7 1.86364 0.01137 0.00000 0.05683 0.05225 1.91589 A8 2.09440 0.00696 0.00000 0.02696 0.02358 2.11797 A9 1.86364 0.01407 0.00000 0.06404 0.05963 1.92327 A10 1.91063 0.02655 0.00000 0.08417 0.07410 1.98474 A11 1.91063 0.04284 0.00000 0.12273 0.11287 2.02350 A12 1.91063 0.00589 0.00000 0.05658 0.04202 1.95265 D1 2.11832 0.02735 0.00000 0.12541 0.12704 2.24536 D2 -0.00194 -0.00173 0.00000 -0.00701 -0.00865 -0.01059 D3 -1.02327 0.01826 0.00000 0.08338 0.08502 -0.93825 D4 3.13965 -0.01083 0.00000 -0.04905 -0.05067 3.08898 D5 -2.12026 0.00121 0.00000 -0.00450 -0.00523 -2.12550 D6 0.00000 0.03498 0.00000 0.15025 0.15101 0.15101 D7 2.04266 -0.03779 0.00000 -0.16601 -0.16677 1.87589 D8 -2.12026 -0.00403 0.00000 -0.01126 -0.01052 -2.13079 D9 -2.71030 -0.03363 0.00000 -0.13195 -0.13771 -2.84801 D10 -0.61590 0.01607 0.00000 0.06405 0.06792 -0.54798 D11 -0.59003 -0.00120 0.00000 0.01925 0.01538 -0.57466 D12 1.50436 0.04851 0.00000 0.21524 0.22101 1.72537 Item Value Threshold Converged? Maximum Force 0.123965 0.000450 NO RMS Force 0.029469 0.000300 NO Maximum Displacement 0.230057 0.001800 NO RMS Displacement 0.085313 0.001200 NO Predicted change in Energy=-6.288420D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.049687 1.480182 0.390245 2 1 0 -2.634473 0.648341 0.929893 3 1 0 -4.115164 1.530927 0.267111 4 6 0 -2.259208 2.474554 -0.087037 5 1 0 -2.447207 2.660651 -1.137901 6 6 0 -0.766618 2.470815 0.125613 7 1 0 -0.470806 3.365139 0.645257 8 6 0 -0.094971 1.331746 0.679109 9 1 0 0.891050 1.546352 1.041016 10 1 0 -0.658642 0.750183 1.378495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074980 0.000000 3 H 1.073769 1.846804 0.000000 4 C 1.356994 2.123682 2.111973 0.000000 5 H 2.022800 2.891407 2.456098 1.083647 0.000000 6 C 2.502756 2.730780 3.480829 1.507666 2.111133 7 H 3.204485 3.484748 4.097399 2.127858 2.753565 8 C 2.972511 2.641781 4.046155 2.564549 3.255846 9 H 3.994657 3.639791 5.065703 3.472489 4.139239 10 H 2.688240 2.028675 3.713796 2.771831 3.630579 6 7 8 9 10 6 C 0.000000 7 H 1.075803 0.000000 8 C 1.433509 2.068112 0.000000 9 H 2.107239 2.306353 1.072039 0.000000 10 H 2.131184 2.722300 1.070084 1.774632 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463207 0.539974 0.048830 2 1 0 0.951586 1.485394 0.051658 3 1 0 2.535279 0.537079 0.109090 4 6 0 0.777984 -0.630930 0.019122 5 1 0 1.136965 -1.280447 -0.770531 6 6 0 -0.729173 -0.666295 0.002277 7 1 0 -1.089593 -1.224224 0.848542 8 6 0 -1.501411 0.529450 -0.167391 9 1 0 -2.529135 0.423233 0.118564 10 1 0 -1.068735 1.425772 0.225646 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0293463 5.9017894 4.6462710 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6068611755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Butadiene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.005826 0.000030 0.013344 Ang= 1.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.150496811194 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0116 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008191502 0.023998988 0.003541900 2 1 -0.005526771 0.001651595 0.013331904 3 1 -0.002879621 -0.007186533 -0.003123047 4 6 0.035691701 -0.067926988 -0.033469890 5 1 -0.013481977 0.037633178 -0.001307650 6 6 -0.012122260 -0.068710784 0.081031605 7 1 0.019629698 0.021786312 -0.030336427 8 6 -0.039836301 0.100117049 0.001435493 9 1 0.010896963 -0.011283903 -0.009082029 10 1 -0.000562934 -0.030078915 -0.022021857 ------------------------------------------------------------------- Cartesian Forces: Max 0.100117049 RMS 0.034684164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071964410 RMS 0.020378801 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= -6.41D-02 DEPred=-6.29D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-01 DXNew= 5.0454D-01 1.4399D+00 Trust test= 1.02D+00 RLast= 4.80D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.01994 0.02624 0.02698 Eigenvalues --- 0.03093 0.03595 0.13220 0.13883 0.15290 Eigenvalues --- 0.16000 0.16000 0.16025 0.23076 0.23109 Eigenvalues --- 0.26040 0.28800 0.37039 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37653 0.55003 RFO step: Lambda=-1.94182803D-02 EMin= 2.31044156D-03 Quartic linear search produced a step of 1.48568. Iteration 1 RMS(Cart)= 0.13350184 RMS(Int)= 0.10864655 Iteration 2 RMS(Cart)= 0.08931989 RMS(Int)= 0.04218112 Iteration 3 RMS(Cart)= 0.03058869 RMS(Int)= 0.02715320 Iteration 4 RMS(Cart)= 0.00185541 RMS(Int)= 0.02707329 Iteration 5 RMS(Cart)= 0.00008807 RMS(Int)= 0.02707312 Iteration 6 RMS(Cart)= 0.00000571 RMS(Int)= 0.02707312 Iteration 7 RMS(Cart)= 0.00000038 RMS(Int)= 0.02707312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03142 0.00328 0.01398 -0.00739 0.00659 2.03801 R2 2.02913 0.00288 0.01058 -0.00321 0.00737 2.03649 R3 2.56435 -0.00857 0.00504 -0.04528 -0.04024 2.52410 R4 2.04780 0.01007 0.03831 -0.01372 0.02459 2.07239 R5 2.84908 -0.01884 -0.09078 0.04391 -0.04687 2.80221 R6 2.03297 0.00886 0.01629 0.02178 0.03807 2.07104 R7 2.70894 -0.07196 -0.29898 0.06759 -0.23138 2.47755 R8 2.02586 0.00470 0.00573 0.01723 0.02295 2.04881 R9 2.02217 0.00225 0.00024 0.01313 0.01337 2.03553 A1 2.06850 -0.00747 -0.03553 -0.00650 -0.04242 2.02608 A2 2.11601 0.00441 0.02623 -0.00837 0.01748 2.13349 A3 2.09793 0.00286 0.00820 0.01751 0.02532 2.12325 A4 1.94535 0.01448 0.12140 0.00000 0.10412 2.04947 A5 2.12383 0.00660 0.04373 0.00578 0.03216 2.15599 A6 1.88489 0.00178 0.03158 0.03105 0.04149 1.92639 A7 1.91589 0.00368 0.07763 -0.01175 0.02610 1.94199 A8 2.11797 0.00589 0.03503 0.04014 0.04018 2.15815 A9 1.92327 0.01438 0.08860 0.12151 0.17687 2.10014 A10 1.98474 0.01760 0.11009 0.06901 0.10197 2.08670 A11 2.02350 0.03025 0.16768 0.08702 0.17809 2.20159 A12 1.95265 -0.00232 0.06243 0.02010 0.00223 1.95488 D1 2.24536 0.02388 0.18874 0.07713 0.27131 2.51668 D2 -0.01059 -0.00176 -0.01285 0.02312 0.00482 -0.00577 D3 -0.93825 0.01817 0.12631 0.15141 0.28316 -0.65509 D4 3.08898 -0.00746 -0.07528 0.09740 0.01667 3.10565 D5 -2.12550 -0.00158 -0.00778 -0.03873 -0.04348 -2.16898 D6 0.15101 0.03039 0.22436 0.17450 0.39434 0.54535 D7 1.87589 -0.03184 -0.24777 -0.07827 -0.32152 1.55437 D8 -2.13079 0.00013 -0.01564 0.13496 0.11630 -2.01449 D9 -2.84801 -0.02816 -0.20459 0.07780 -0.14658 -2.99459 D10 -0.54798 0.01768 0.10091 0.26937 0.36993 -0.17805 D11 -0.57466 -0.00067 0.02284 0.23462 0.25781 -0.31684 D12 1.72537 0.04518 0.32835 0.42619 0.77432 2.49969 Item Value Threshold Converged? Maximum Force 0.071964 0.000450 NO RMS Force 0.020379 0.000300 NO Maximum Displacement 0.754016 0.001800 NO RMS Displacement 0.239022 0.001200 NO Predicted change in Energy=-9.217414D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092327 1.524139 0.446019 2 1 0 -2.805333 0.830032 1.219933 3 1 0 -4.131233 1.511788 0.159860 4 6 0 -2.223361 2.375332 -0.105760 5 1 0 -2.338152 2.592305 -1.174596 6 6 0 -0.796009 2.458407 0.287499 7 1 0 -0.525870 3.476264 0.590977 8 6 0 -0.099246 1.433269 0.714706 9 1 0 0.896267 1.592127 1.113675 10 1 0 -0.490461 0.465225 0.979486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078468 0.000000 3 H 1.077666 1.829359 0.000000 4 C 1.335699 2.117570 2.110980 0.000000 5 H 2.082343 3.009590 2.482626 1.096661 0.000000 6 C 2.484162 2.749258 3.469308 1.482865 2.129286 7 H 3.227771 3.548814 4.128398 2.139853 2.680112 8 C 3.006490 2.818165 4.070741 2.464246 3.150480 9 H 4.044659 3.780730 5.117809 3.439842 4.086320 10 H 2.859300 2.355745 3.875862 2.798073 3.546619 6 7 8 9 10 6 C 0.000000 7 H 1.095950 0.000000 8 C 1.311065 2.090728 0.000000 9 H 2.072874 2.417779 1.084186 0.000000 10 H 2.131896 3.036206 1.077157 1.791906 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507655 0.482586 0.098429 2 1 0 1.107179 1.443032 0.381724 3 1 0 2.578780 0.428186 -0.006908 4 6 0 0.730463 -0.588982 -0.079915 5 1 0 1.011020 -1.289689 -0.875505 6 6 0 -0.741662 -0.571755 0.097395 7 1 0 -1.063879 -1.329715 0.820429 8 6 0 -1.489538 0.479080 -0.137808 9 1 0 -2.536720 0.463875 0.142615 10 1 0 -1.137892 1.478732 -0.330958 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0465529 5.8046269 4.7410310 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.9572201598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Butadiene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.003050 -0.003389 0.010040 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.749771563895E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002300284 0.008371328 0.005095413 2 1 -0.005104497 0.004434357 0.008071515 3 1 -0.000946806 -0.005416954 -0.001551962 4 6 0.021204616 -0.038476576 -0.029895831 5 1 -0.009506548 0.024092015 0.004145537 6 6 -0.040094461 0.028391322 0.023219033 7 1 0.009493261 0.004447950 -0.018274136 8 6 0.020387951 -0.014588089 0.027823671 9 1 0.004745020 -0.004724902 -0.003429754 10 1 0.002121748 -0.006530453 -0.015203484 ------------------------------------------------------------------- Cartesian Forces: Max 0.040094461 RMS 0.017215130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037686447 RMS 0.010139661 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 2 3 DE= -7.55D-02 DEPred=-9.22D-02 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 1.19D+00 DXNew= 8.4853D-01 3.5560D+00 Trust test= 8.19D-01 RLast= 1.19D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00274 0.00601 0.01338 0.02421 Eigenvalues --- 0.02623 0.02746 0.14359 0.15047 0.15752 Eigenvalues --- 0.16000 0.16035 0.16170 0.22224 0.22464 Eigenvalues --- 0.28667 0.32972 0.37097 0.37230 0.37230 Eigenvalues --- 0.37230 0.37250 0.38274 0.54982 RFO step: Lambda=-3.49912027D-02 EMin= 2.37073029D-03 Quartic linear search produced a step of 0.35801. Iteration 1 RMS(Cart)= 0.11808329 RMS(Int)= 0.06856552 Iteration 2 RMS(Cart)= 0.06829876 RMS(Int)= 0.01795822 Iteration 3 RMS(Cart)= 0.00692271 RMS(Int)= 0.01633185 Iteration 4 RMS(Cart)= 0.00012415 RMS(Int)= 0.01633120 Iteration 5 RMS(Cart)= 0.00000318 RMS(Int)= 0.01633120 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.01633120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03801 0.00158 0.00236 0.00006 0.00242 2.04043 R2 2.03649 0.00139 0.00264 -0.00020 0.00243 2.03893 R3 2.52410 0.00552 -0.01441 0.02435 0.00995 2.53405 R4 2.07239 0.00172 0.00880 -0.00967 -0.00086 2.07153 R5 2.80221 0.00092 -0.01678 0.03469 0.01791 2.82012 R6 2.07104 0.00141 0.01363 -0.01149 0.00214 2.07318 R7 2.47755 0.03769 -0.08284 0.26887 0.18603 2.66359 R8 2.04881 0.00240 0.00822 -0.00172 0.00650 2.05531 R9 2.03553 0.00136 0.00479 -0.00060 0.00419 2.03972 A1 2.02608 -0.00459 -0.01519 -0.00776 -0.02353 2.00255 A2 2.13349 0.00261 0.00626 0.00490 0.01057 2.14406 A3 2.12325 0.00187 0.00907 0.00113 0.00961 2.13287 A4 2.04947 0.00662 0.03728 0.05270 0.06982 2.11929 A5 2.15599 0.00156 0.01151 0.02344 0.01448 2.17047 A6 1.92639 0.00137 0.01485 0.04350 0.03694 1.96333 A7 1.94199 -0.00024 0.00934 0.04127 0.02021 1.96221 A8 2.15815 0.00389 0.01438 0.03613 0.02041 2.17856 A9 2.10014 0.00232 0.06332 0.00641 0.03994 2.14009 A10 2.08670 0.00739 0.03651 0.04865 0.04590 2.13260 A11 2.20159 -0.00061 0.06376 -0.03647 -0.01197 2.18962 A12 1.95488 -0.00190 0.00080 0.04219 0.00363 1.95851 D1 2.51668 0.01749 0.09713 0.21533 0.31568 2.83236 D2 -0.00577 -0.00072 0.00173 -0.02095 -0.02249 -0.02825 D3 -0.65509 0.01310 0.10138 0.14385 0.24850 -0.40659 D4 3.10565 -0.00511 0.00597 -0.09242 -0.08967 3.01598 D5 -2.16898 0.00205 -0.01557 0.00983 -0.00335 -2.17233 D6 0.54535 0.01703 0.14118 0.21539 0.35200 0.89735 D7 1.55437 -0.01668 -0.11511 -0.21558 -0.32612 1.22825 D8 -2.01449 -0.00170 0.04164 -0.01002 0.02923 -1.98526 D9 -2.99459 -0.01302 -0.05248 -0.19264 -0.24799 3.04061 D10 -0.17805 0.00602 0.13244 0.03106 0.15825 -0.01980 D11 -0.31684 0.00271 0.09230 0.03937 0.13692 -0.17992 D12 2.49969 0.02175 0.27722 0.26307 0.54316 3.04285 Item Value Threshold Converged? Maximum Force 0.037686 0.000450 NO RMS Force 0.010140 0.000300 NO Maximum Displacement 0.468184 0.001800 NO RMS Displacement 0.180189 0.001200 NO Predicted change in Energy=-3.649833D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.184633 1.538774 0.444602 2 1 0 -3.023558 0.987410 1.358881 3 1 0 -4.199698 1.520645 0.079286 4 6 0 -2.229095 2.278704 -0.136457 5 1 0 -2.306586 2.591904 -1.184104 6 6 0 -0.853949 2.461302 0.413742 7 1 0 -0.594193 3.518593 0.548830 8 6 0 0.000401 1.412456 0.809628 9 1 0 1.028295 1.587824 1.118833 10 1 0 -0.242708 0.361277 0.778559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079747 0.000000 3 H 1.078954 1.817968 0.000000 4 C 1.340962 2.129471 2.122375 0.000000 5 H 2.129022 3.091153 2.515477 1.096204 0.000000 6 C 2.506811 2.787983 3.491523 1.492343 2.163406 7 H 3.262044 3.600679 4.148727 2.163296 2.606550 8 C 3.208371 3.102688 4.264497 2.572181 3.269290 9 H 4.266821 4.103125 5.330768 3.558603 4.175300 10 H 3.186370 2.908942 4.182211 2.908524 3.617643 6 7 8 9 10 6 C 0.000000 7 H 1.097081 0.000000 8 C 1.409510 2.203945 0.000000 9 H 2.191566 2.585584 1.087625 0.000000 10 H 2.217389 3.185116 1.079372 1.798792 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.582801 0.482674 0.108976 2 1 0 1.258981 1.385113 0.605561 3 1 0 2.645707 0.419846 -0.065451 4 6 0 0.751177 -0.530763 -0.173030 5 1 0 1.013311 -1.296395 -0.912461 6 6 0 -0.696679 -0.557461 0.187646 7 1 0 -0.964407 -1.441776 0.779166 8 6 0 -1.618329 0.467764 -0.105942 9 1 0 -2.682378 0.365199 0.094577 10 1 0 -1.385036 1.394729 -0.607297 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2566994 5.2015452 4.4172031 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.8245132096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Butadiene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.006395 -0.007354 -0.009992 Ang= -1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.593920671311E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 1.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007150946 0.014950404 -0.000618478 2 1 -0.001875070 0.002557192 0.002191856 3 1 0.000582457 -0.005391598 -0.002177347 4 6 0.018946137 -0.025972980 0.000685036 5 1 -0.004708419 0.010652217 0.005435488 6 6 0.031636896 -0.060781478 0.025895932 7 1 0.004408458 -0.007327016 -0.002775298 8 6 -0.044135828 0.063428094 -0.027078491 9 1 -0.007910080 0.002369538 0.000849176 10 1 -0.004095497 0.005515627 -0.002407873 ------------------------------------------------------------------- Cartesian Forces: Max 0.063428094 RMS 0.021444647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095138116 RMS 0.017462253 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 3 4 DE= -1.56D-02 DEPred=-3.65D-02 R= 4.27D-01 Trust test= 4.27D-01 RLast= 9.21D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00237 0.00261 0.00888 0.02449 Eigenvalues --- 0.02648 0.03697 0.14610 0.15802 0.15946 Eigenvalues --- 0.16009 0.16091 0.16280 0.22006 0.22050 Eigenvalues --- 0.28522 0.36082 0.37224 0.37227 0.37230 Eigenvalues --- 0.37230 0.37384 0.54962 0.63872 RFO step: Lambda=-1.82251672D-02 EMin= 2.23807745D-03 Quartic linear search produced a step of -0.21958. Iteration 1 RMS(Cart)= 0.06653493 RMS(Int)= 0.00980143 Iteration 2 RMS(Cart)= 0.00836199 RMS(Int)= 0.00191093 Iteration 3 RMS(Cart)= 0.00008168 RMS(Int)= 0.00190981 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00190981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04043 0.00027 -0.00053 0.00372 0.00319 2.04361 R2 2.03893 0.00028 -0.00053 0.00410 0.00356 2.04249 R3 2.53405 -0.01112 -0.00218 -0.01795 -0.02013 2.51392 R4 2.07153 -0.00182 0.00019 0.00216 0.00235 2.07387 R5 2.82012 -0.02016 -0.00393 -0.03910 -0.04304 2.77708 R6 2.07318 -0.00636 -0.00047 0.00157 0.00110 2.07428 R7 2.66359 -0.09514 -0.04085 -0.11743 -0.15828 2.50530 R8 2.05531 -0.00685 -0.00143 -0.00006 -0.00149 2.05382 R9 2.03972 -0.00438 -0.00092 -0.00028 -0.00119 2.03852 A1 2.00255 -0.00173 0.00517 -0.03152 -0.02627 1.97627 A2 2.14406 0.00005 -0.00232 0.01100 0.00877 2.15283 A3 2.13287 0.00182 -0.00211 0.02067 0.01864 2.15151 A4 2.11929 0.00239 -0.01533 0.05241 0.03259 2.15188 A5 2.17047 -0.00258 -0.00318 -0.00151 -0.00920 2.16127 A6 1.96333 0.00173 -0.00811 0.01899 0.00635 1.96968 A7 1.96221 0.00750 -0.00444 0.00005 -0.00030 1.96191 A8 2.17856 -0.00510 -0.00448 -0.01207 -0.01247 2.16609 A9 2.14009 -0.00231 -0.00877 0.01903 0.01433 2.15442 A10 2.13260 -0.00034 -0.01008 0.02712 0.01561 2.14821 A11 2.18962 -0.00569 0.00263 -0.02146 -0.02027 2.16935 A12 1.95851 0.00615 -0.00080 0.00222 -0.00002 1.95849 D1 2.83236 0.00681 -0.06932 0.30194 0.23322 3.06558 D2 -0.02825 -0.00052 0.00494 -0.02116 -0.01682 -0.04507 D3 -0.40659 0.00854 -0.05457 0.30220 0.24823 -0.15837 D4 3.01598 0.00121 0.01969 -0.02090 -0.00181 3.01417 D5 -2.17233 0.00248 0.00074 0.10639 0.10640 -2.06593 D6 0.89735 0.00393 -0.07729 0.21532 0.13755 1.03490 D7 1.22825 -0.00444 0.07161 -0.19660 -0.12452 1.10374 D8 -1.98526 -0.00300 -0.00642 -0.08767 -0.09337 -2.07863 D9 3.04061 0.00185 0.05445 0.08645 0.14101 -3.10157 D10 -0.01980 -0.00042 -0.03475 -0.04383 -0.07832 -0.09813 D11 -0.17992 0.00380 -0.03007 0.20510 0.17478 -0.00515 D12 3.04285 0.00153 -0.11927 0.07482 -0.04455 2.99830 Item Value Threshold Converged? Maximum Force 0.095138 0.000450 NO RMS Force 0.017462 0.000300 NO Maximum Displacement 0.135062 0.001800 NO RMS Displacement 0.071785 0.001200 NO Predicted change in Energy=-1.414859D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151016 1.538238 0.455676 2 1 0 -3.020050 1.052317 1.412873 3 1 0 -4.165638 1.486861 0.086735 4 6 0 -2.182820 2.209364 -0.162312 5 1 0 -2.295233 2.643201 -1.164079 6 6 0 -0.842133 2.417145 0.402507 7 1 0 -0.611783 3.479677 0.553595 8 6 0 -0.017340 1.435624 0.740063 9 1 0 0.956823 1.607713 1.190180 10 1 0 -0.276536 0.388750 0.716562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081432 0.000000 3 H 1.080840 1.805503 0.000000 4 C 1.330310 2.126246 2.124995 0.000000 5 H 2.139372 3.113993 2.529836 1.097446 0.000000 6 C 2.471082 2.761688 3.465664 1.469570 2.148672 7 H 3.197887 3.525647 4.101117 2.143449 2.546390 8 C 3.148226 3.100946 4.199743 2.470275 3.205120 9 H 4.173568 4.021639 5.241356 3.471106 4.146160 10 H 3.106770 2.907239 4.089945 2.778664 3.562934 6 7 8 9 10 6 C 0.000000 7 H 1.097662 0.000000 8 C 1.325749 2.136887 0.000000 9 H 2.124112 2.523888 1.086837 0.000000 10 H 2.129065 3.113323 1.078740 1.797599 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.566398 0.456567 0.113178 2 1 0 1.284233 1.348039 0.656462 3 1 0 2.627248 0.395656 -0.084564 4 6 0 0.708774 -0.510757 -0.200652 5 1 0 0.979904 -1.381599 -0.810989 6 6 0 -0.705722 -0.511186 0.197892 7 1 0 -0.959590 -1.365291 0.838920 8 6 0 -1.572007 0.435767 -0.134434 9 1 0 -2.606231 0.437452 0.199621 10 1 0 -1.310218 1.343399 -0.655348 --------------------------------------------------------------------- Rotational constants (GHZ): 22.5178612 5.3876727 4.6349766 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5698712868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Butadiene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.011715 -0.000114 0.006332 Ang= 1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.480344180449E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003930356 0.004233315 0.002499074 2 1 -0.000144846 0.000323840 0.000127148 3 1 0.001107698 -0.003342100 -0.001821761 4 6 0.001870880 -0.002555015 -0.006591163 5 1 -0.003392941 0.001076072 0.002694120 6 6 -0.004767549 0.006148329 0.001219792 7 1 0.003588883 -0.002020291 -0.002246890 8 6 0.006163709 -0.002593676 0.013087759 9 1 -0.001001116 -0.000123646 -0.003719675 10 1 0.000505638 -0.001146828 -0.005248405 ------------------------------------------------------------------- Cartesian Forces: Max 0.013087759 RMS 0.003970219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007436161 RMS 0.002577399 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 4 5 DE= -1.14D-02 DEPred=-1.41D-02 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 1.4270D+00 1.5296D+00 Trust test= 8.03D-01 RLast= 5.10D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00256 0.00286 0.01426 0.02391 Eigenvalues --- 0.02619 0.03788 0.14661 0.15846 0.15965 Eigenvalues --- 0.16009 0.16092 0.16330 0.21937 0.22016 Eigenvalues --- 0.28582 0.36233 0.37183 0.37226 0.37230 Eigenvalues --- 0.37232 0.37380 0.54676 0.56786 RFO step: Lambda=-3.32449777D-03 EMin= 2.37026725D-03 Quartic linear search produced a step of -0.05108. Iteration 1 RMS(Cart)= 0.05298377 RMS(Int)= 0.01129696 Iteration 2 RMS(Cart)= 0.01047603 RMS(Int)= 0.00357797 Iteration 3 RMS(Cart)= 0.00018880 RMS(Int)= 0.00357252 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00357252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04361 -0.00005 -0.00016 -0.00002 -0.00018 2.04343 R2 2.04249 -0.00026 -0.00018 -0.00043 -0.00062 2.04187 R3 2.51392 0.00192 0.00103 -0.00020 0.00082 2.51475 R4 2.07387 -0.00169 -0.00012 -0.00673 -0.00685 2.06703 R5 2.77708 0.00532 0.00220 0.00710 0.00930 2.78638 R6 2.07428 -0.00151 -0.00006 -0.00804 -0.00810 2.06618 R7 2.50530 0.00744 0.00808 -0.01445 -0.00637 2.49894 R8 2.05382 -0.00246 0.00008 -0.00977 -0.00969 2.04413 R9 2.03852 0.00111 0.00006 0.00064 0.00070 2.03922 A1 1.97627 -0.00010 0.00134 -0.00195 -0.00238 1.97390 A2 2.15283 -0.00003 -0.00045 0.00190 -0.00031 2.15251 A3 2.15151 0.00033 -0.00095 0.00751 0.00479 2.15629 A4 2.15188 -0.00306 -0.00166 -0.01390 -0.01518 2.13670 A5 2.16127 0.00053 0.00047 -0.00299 -0.00213 2.15914 A6 1.96968 0.00255 -0.00032 0.01748 0.01754 1.98722 A7 1.96191 0.00261 0.00002 0.02300 0.02246 1.98437 A8 2.16609 0.00072 0.00064 -0.00234 -0.00222 2.16388 A9 2.15442 -0.00326 -0.00073 -0.02278 -0.02399 2.13044 A10 2.14821 0.00066 -0.00080 0.01593 0.00353 2.15174 A11 2.16935 -0.00097 0.00104 -0.01376 -0.02433 2.14503 A12 1.95849 0.00100 0.00000 0.02860 0.01686 1.97535 D1 3.06558 0.00076 -0.01191 0.03303 0.02104 3.08662 D2 -0.04507 -0.00014 0.00086 0.00719 0.00817 -0.03690 D3 -0.15837 0.00383 -0.01268 0.15182 0.13902 -0.01935 D4 3.01417 0.00293 0.00009 0.12598 0.12615 3.14032 D5 -2.06593 -0.00065 -0.00543 0.03235 0.02740 -2.03853 D6 1.03490 0.00125 -0.00703 -0.02475 -0.03205 1.00285 D7 1.10374 -0.00138 0.00636 0.00938 0.01601 1.11975 D8 -2.07863 0.00052 0.00477 -0.04772 -0.04343 -2.12206 D9 -3.10157 -0.00362 -0.00720 -0.03858 -0.04539 3.13623 D10 -0.09813 0.00320 0.00400 0.26016 0.26303 0.16490 D11 -0.00515 -0.00138 -0.00893 -0.10074 -0.10854 -0.11368 D12 2.99830 0.00544 0.00228 0.19799 0.19988 -3.08501 Item Value Threshold Converged? Maximum Force 0.007436 0.000450 NO RMS Force 0.002577 0.000300 NO Maximum Displacement 0.206653 0.001800 NO RMS Displacement 0.058164 0.001200 NO Predicted change in Energy=-2.032868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.159683 1.569141 0.475018 2 1 0 -3.036542 1.114942 1.448582 3 1 0 -4.146004 1.420419 0.059612 4 6 0 -2.182983 2.211265 -0.161078 5 1 0 -2.308969 2.621757 -1.167096 6 6 0 -0.836352 2.417605 0.402954 7 1 0 -0.581965 3.469385 0.559544 8 6 0 -0.042918 1.436865 0.799564 9 1 0 0.945396 1.600935 1.207494 10 1 0 -0.255706 0.396576 0.607206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081336 0.000000 3 H 1.080514 1.803735 0.000000 4 C 1.330746 2.126380 2.127814 0.000000 5 H 2.127969 3.105096 2.514502 1.093823 0.000000 6 C 2.474459 2.762445 3.473623 1.474491 2.162253 7 H 3.203545 3.515500 4.141324 2.159958 2.585015 8 C 3.136407 3.080039 4.169306 2.470305 3.225943 9 H 4.170037 4.018724 5.222315 3.468753 4.155918 10 H 3.134560 2.992827 4.059868 2.756402 3.509340 6 7 8 9 10 6 C 0.000000 7 H 1.093377 0.000000 8 C 1.322380 2.116440 0.000000 9 H 2.118694 2.498755 1.081708 0.000000 10 H 2.112682 3.090448 1.079111 1.803739 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.566248 0.449247 0.130297 2 1 0 1.281890 1.331108 0.687745 3 1 0 2.608087 0.446554 -0.156189 4 6 0 0.709893 -0.513870 -0.201282 5 1 0 1.002468 -1.375279 -0.808589 6 6 0 -0.712013 -0.514615 0.188981 7 1 0 -0.988615 -1.348524 0.839797 8 6 0 -1.560953 0.454268 -0.109777 9 1 0 -2.603502 0.439859 0.178278 10 1 0 -1.319380 1.256100 -0.790357 --------------------------------------------------------------------- Rotational constants (GHZ): 22.4243750 5.3937354 4.6513465 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5950131327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Butadiene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002217 0.000899 0.000464 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.477367157530E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000660247 -0.003040219 -0.000524411 2 1 -0.000433464 0.001325533 0.000852995 3 1 0.000038906 0.000925036 0.000171723 4 6 0.003626053 -0.000751260 -0.004605557 5 1 -0.001381768 0.001207328 0.000813120 6 6 -0.013741256 0.010817361 0.006233260 7 1 0.001155989 0.000953386 -0.001852110 8 6 0.014261760 -0.008591268 -0.008096824 9 1 -0.001218292 -0.000402285 0.002646952 10 1 -0.001647681 -0.002443613 0.004360852 ------------------------------------------------------------------- Cartesian Forces: Max 0.014261760 RMS 0.005105400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014993253 RMS 0.003044593 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.98D-04 DEPred=-2.03D-03 R= 1.46D-01 Trust test= 1.46D-01 RLast= 4.07D-01 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00255 0.00451 0.01377 0.02391 Eigenvalues --- 0.03307 0.04356 0.14127 0.15686 0.15950 Eigenvalues --- 0.16009 0.16092 0.16288 0.21937 0.22035 Eigenvalues --- 0.28838 0.35924 0.37095 0.37223 0.37229 Eigenvalues --- 0.37231 0.37373 0.54251 0.55145 RFO step: Lambda=-3.01518243D-03 EMin= 2.35229299D-03 Quartic linear search produced a step of -0.44921. Iteration 1 RMS(Cart)= 0.06669303 RMS(Int)= 0.02739526 Iteration 2 RMS(Cart)= 0.01437040 RMS(Int)= 0.00568327 Iteration 3 RMS(Cart)= 0.00048610 RMS(Int)= 0.00566676 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00566676 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00566676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04343 0.00016 0.00008 -0.00046 -0.00038 2.04305 R2 2.04187 -0.00023 0.00028 -0.00167 -0.00139 2.04048 R3 2.51475 0.00139 -0.00037 0.00375 0.00338 2.51813 R4 2.06703 -0.00014 0.00308 -0.00951 -0.00644 2.06059 R5 2.78638 0.00022 -0.00418 0.02352 0.01934 2.80572 R6 2.06618 0.00092 0.00364 -0.00752 -0.00388 2.06230 R7 2.49894 0.01499 0.00286 0.04200 0.04486 2.54379 R8 2.04413 -0.00018 0.00435 -0.01248 -0.00813 2.03600 R9 2.03922 0.00190 -0.00031 0.00586 0.00554 2.04477 A1 1.97390 0.00024 0.00107 -0.00252 -0.00144 1.97246 A2 2.15251 0.00023 0.00014 -0.00253 -0.00237 2.15014 A3 2.15629 -0.00041 -0.00215 0.00151 -0.00063 2.15567 A4 2.13670 -0.00091 0.00682 -0.02843 -0.02184 2.11486 A5 2.15914 -0.00002 0.00096 -0.00030 0.00043 2.15957 A6 1.98722 0.00095 -0.00788 0.02940 0.02129 2.00852 A7 1.98437 -0.00005 -0.01009 0.04098 0.01193 1.99630 A8 2.16388 0.00045 0.00100 0.00727 -0.00984 2.15404 A9 2.13044 -0.00017 0.01077 -0.01893 -0.02596 2.10447 A10 2.15174 0.00016 -0.00159 0.00817 0.00444 2.15618 A11 2.14503 0.00170 0.01093 -0.01094 -0.00215 2.14287 A12 1.97535 -0.00098 -0.00757 0.01642 0.00669 1.98204 D1 3.08662 0.00197 -0.00945 0.06452 0.05486 3.14148 D2 -0.03690 0.00080 -0.00367 0.01580 0.01234 -0.02456 D3 -0.01935 -0.00014 -0.06245 0.19584 0.13318 0.11383 D4 3.14032 -0.00131 -0.05667 0.14712 0.09066 -3.05221 D5 -2.03853 -0.00091 -0.01231 -0.17196 -0.18516 -2.22369 D6 1.00285 0.00165 0.01440 0.15245 0.16817 1.17102 D7 1.11975 -0.00198 -0.00719 -0.21641 -0.22493 0.89481 D8 -2.12206 0.00058 0.01951 0.10800 0.12840 -1.99367 D9 3.13623 0.00114 0.02039 -0.07608 -0.05275 3.08347 D10 0.16490 -0.00550 -0.11815 -0.18183 -0.29693 -0.13203 D11 -0.11368 0.00392 0.04876 0.27799 0.32369 0.21001 D12 -3.08501 -0.00272 -0.08979 0.17225 0.07952 -3.00549 Item Value Threshold Converged? Maximum Force 0.014993 0.000450 NO RMS Force 0.003045 0.000300 NO Maximum Displacement 0.172840 0.001800 NO RMS Displacement 0.071380 0.001200 NO Predicted change in Energy=-2.575170D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.194761 1.575542 0.473212 2 1 0 -3.110551 1.135768 1.457266 3 1 0 -4.134021 1.351828 -0.010173 4 6 0 -2.193774 2.219158 -0.126316 5 1 0 -2.315106 2.650377 -1.120466 6 6 0 -0.862174 2.433494 0.494417 7 1 0 -0.527755 3.472313 0.495806 8 6 0 0.001758 1.435641 0.758882 9 1 0 0.988608 1.593657 1.161325 10 1 0 -0.257950 0.391112 0.647846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081136 0.000000 3 H 1.079777 1.802096 0.000000 4 C 1.332536 2.126487 2.128452 0.000000 5 H 2.113972 3.093781 2.495483 1.090416 0.000000 6 C 2.485456 2.768821 3.482757 1.484725 2.183093 7 H 3.272793 3.613127 4.213979 2.175557 2.546082 8 C 3.212306 3.203768 4.207509 2.493558 3.221085 9 H 4.239623 4.135257 5.260438 3.489531 4.151837 10 H 3.171471 3.057288 4.047207 2.772813 3.530311 6 7 8 9 10 6 C 0.000000 7 H 1.091322 0.000000 8 C 1.346116 2.120761 0.000000 9 H 2.139038 2.504320 1.077405 0.000000 10 H 2.135404 3.096726 1.082043 1.806566 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.602579 0.425911 0.133847 2 1 0 1.363883 1.277454 0.755741 3 1 0 2.607315 0.459398 -0.260235 4 6 0 0.708239 -0.500406 -0.209293 5 1 0 0.985211 -1.346538 -0.838859 6 6 0 -0.705671 -0.489198 0.243630 7 1 0 -1.038492 -1.420813 0.704398 8 6 0 -1.598329 0.444152 -0.135909 9 1 0 -2.637015 0.425449 0.149723 10 1 0 -1.321805 1.322300 -0.704422 --------------------------------------------------------------------- Rotational constants (GHZ): 22.8479760 5.2058175 4.5484184 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.3089528545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Butadiene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.010414 -0.001679 0.002380 Ang= -1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.491383329330E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004106000 -0.007523509 -0.002354069 2 1 -0.000675676 0.001501726 0.001009311 3 1 -0.001570809 0.003665099 0.001178407 4 6 0.003951637 0.001376295 0.010348555 5 1 0.002259751 0.000579341 -0.001095848 6 6 0.011060127 -0.013072132 -0.018632695 7 1 -0.003288947 0.001584856 0.007088375 8 6 -0.016999599 0.010445159 0.003729689 9 1 0.000832940 0.000760247 -0.001560114 10 1 0.000324576 0.000682919 0.000288390 ------------------------------------------------------------------- Cartesian Forces: Max 0.018632695 RMS 0.006712143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018497082 RMS 0.004278246 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 1.40D-03 DEPred=-2.58D-03 R=-5.44D-01 Trust test=-5.44D-01 RLast= 6.04D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62706. Iteration 1 RMS(Cart)= 0.04352893 RMS(Int)= 0.00317287 Iteration 2 RMS(Cart)= 0.00331537 RMS(Int)= 0.00142770 Iteration 3 RMS(Cart)= 0.00000733 RMS(Int)= 0.00142768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00142768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04305 0.00026 0.00024 0.00000 0.00024 2.04329 R2 2.04048 0.00008 0.00087 0.00000 0.00087 2.04136 R3 2.51813 -0.00033 -0.00212 0.00000 -0.00212 2.51601 R4 2.06059 0.00098 0.00404 0.00000 0.00404 2.06462 R5 2.80572 -0.01098 -0.01213 0.00000 -0.01213 2.79360 R6 2.06230 0.00051 0.00244 0.00000 0.00244 2.06474 R7 2.54379 -0.01850 -0.02813 0.00000 -0.02813 2.51566 R8 2.03600 0.00029 0.00510 0.00000 0.00510 2.04110 R9 2.04477 -0.00077 -0.00347 0.00000 -0.00347 2.04129 A1 1.97246 0.00016 0.00090 0.00000 0.00108 1.97354 A2 2.15014 0.00039 0.00149 0.00000 0.00167 2.15181 A3 2.15567 -0.00010 0.00039 0.00000 0.00058 2.15624 A4 2.11486 0.00239 0.01369 0.00000 0.01375 2.12861 A5 2.15957 -0.00003 -0.00027 0.00000 -0.00022 2.15935 A6 2.00852 -0.00236 -0.01335 0.00000 -0.01330 1.99522 A7 1.99630 0.00017 -0.00748 0.00000 -0.00314 1.99316 A8 2.15404 -0.00125 0.00617 0.00000 0.01050 2.16454 A9 2.10447 0.00247 0.01628 0.00000 0.02059 2.12507 A10 2.15618 -0.00092 -0.00278 0.00000 -0.00101 2.15517 A11 2.14287 0.00071 0.00135 0.00000 0.00312 2.14600 A12 1.98204 0.00029 -0.00420 0.00000 -0.00242 1.97962 D1 3.14148 0.00173 -0.03440 0.00000 -0.03435 3.10713 D2 -0.02456 0.00152 -0.00774 0.00000 -0.00779 -0.03235 D3 0.11383 -0.00343 -0.08351 0.00000 -0.08345 0.03038 D4 -3.05221 -0.00363 -0.05685 0.00000 -0.05690 -3.10910 D5 -2.22369 0.00309 0.11610 0.00000 0.11646 -2.10722 D6 1.17102 -0.00336 -0.10545 0.00000 -0.10593 1.06509 D7 0.89481 0.00295 0.14105 0.00000 0.14152 1.03633 D8 -1.99367 -0.00350 -0.08051 0.00000 -0.08087 -2.07453 D9 3.08347 0.00171 0.03308 0.00000 0.03258 3.11606 D10 -0.13203 0.00310 0.18619 0.00000 0.18580 0.05377 D11 0.21001 -0.00476 -0.20297 0.00000 -0.20259 0.00742 D12 -3.00549 -0.00338 -0.04986 0.00000 -0.04937 -3.05486 Item Value Threshold Converged? Maximum Force 0.018497 0.000450 NO RMS Force 0.004278 0.000300 NO Maximum Displacement 0.110014 0.001800 NO RMS Displacement 0.044397 0.001200 NO Predicted change in Energy=-7.489539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.173807 1.571378 0.474246 2 1 0 -3.064912 1.121965 1.451639 3 1 0 -4.143888 1.395124 0.032893 4 6 0 -2.188046 2.214169 -0.148455 5 1 0 -2.312591 2.632961 -1.149839 6 6 0 -0.846419 2.422998 0.436200 7 1 0 -0.559779 3.472604 0.536016 8 6 0 -0.024249 1.435906 0.785292 9 1 0 0.963574 1.598469 1.190757 10 1 0 -0.255610 0.393316 0.623051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081261 0.000000 3 H 1.080239 1.803232 0.000000 4 C 1.331413 2.126523 2.128154 0.000000 5 H 2.122806 3.101094 2.506939 1.092552 0.000000 6 C 2.478596 2.765052 3.477425 1.478307 2.170084 7 H 3.232896 3.555215 4.173115 2.168735 2.572831 8 C 3.167778 3.128611 4.187982 2.481852 3.227101 9 H 4.199052 4.064949 5.241008 3.479264 4.157141 10 H 3.150531 3.018222 4.058400 2.764965 3.519989 6 7 8 9 10 6 C 0.000000 7 H 1.092611 0.000000 8 C 1.331232 2.120630 0.000000 9 H 2.127270 2.502334 1.080103 0.000000 10 H 2.122163 3.095498 1.080205 1.805849 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.580654 0.440922 0.132269 2 1 0 1.312772 1.312220 0.713823 3 1 0 2.610171 0.450278 -0.194723 4 6 0 0.710379 -0.508750 -0.204486 5 1 0 0.997657 -1.364593 -0.819850 6 6 0 -0.709201 -0.504732 0.208033 7 1 0 -1.008823 -1.379224 0.790518 8 6 0 -1.577127 0.450212 -0.119024 9 1 0 -2.618238 0.432955 0.168052 10 1 0 -1.321773 1.282446 -0.758573 --------------------------------------------------------------------- Rotational constants (GHZ): 22.5997847 5.3147089 4.6058634 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4738680600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Butadiene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004171 -0.000574 0.000752 Ang= -0.49 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006272 0.001098 -0.001624 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.469431024597E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001110983 -0.004699029 -0.001309357 2 1 -0.000511345 0.001397848 0.000903665 3 1 -0.000500273 0.001960017 0.000602380 4 6 0.004181287 0.000038419 0.001204019 5 1 -0.000005393 0.000944168 0.000112538 6 6 -0.003855673 0.001485487 -0.001998728 7 1 -0.000789511 0.000626964 0.001381291 8 6 0.001764406 -0.000715337 -0.004793146 9 1 -0.000548369 0.000035946 0.001000944 10 1 -0.000846112 -0.001074484 0.002896392 ------------------------------------------------------------------- Cartesian Forces: Max 0.004793146 RMS 0.001953710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004427798 RMS 0.001286587 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 ITU= 0 -1 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00265 0.01071 0.02126 0.02648 Eigenvalues --- 0.03259 0.04354 0.14231 0.15714 0.15942 Eigenvalues --- 0.16010 0.16096 0.16268 0.21937 0.21953 Eigenvalues --- 0.29291 0.35985 0.37023 0.37223 0.37228 Eigenvalues --- 0.37231 0.37377 0.54950 0.59625 RFO step: Lambda=-9.36136204D-04 EMin= 2.36228642D-03 Quartic linear search produced a step of -0.00154. Iteration 1 RMS(Cart)= 0.04370229 RMS(Int)= 0.00177237 Iteration 2 RMS(Cart)= 0.00165964 RMS(Int)= 0.00029411 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00029411 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04329 0.00018 0.00000 0.00051 0.00051 2.04379 R2 2.04136 -0.00012 0.00000 -0.00011 -0.00011 2.04125 R3 2.51601 0.00067 0.00000 0.00034 0.00034 2.51634 R4 2.06462 0.00026 0.00000 0.00100 0.00100 2.06562 R5 2.79360 -0.00443 -0.00001 -0.00813 -0.00814 2.78546 R6 2.06474 0.00052 0.00000 0.00295 0.00295 2.06769 R7 2.51566 0.00129 -0.00003 0.01012 0.01010 2.52576 R8 2.04110 -0.00012 0.00000 0.00071 0.00071 2.04181 R9 2.04129 0.00078 0.00000 0.00307 0.00306 2.04435 A1 1.97354 0.00022 0.00000 0.00032 -0.00042 1.97312 A2 2.15181 0.00028 0.00000 0.00305 0.00231 2.15412 A3 2.15624 -0.00034 0.00000 0.00039 -0.00035 2.15589 A4 2.12861 0.00035 0.00001 0.00083 0.00031 2.12892 A5 2.15935 -0.00007 0.00000 0.00010 -0.00042 2.15893 A6 1.99522 -0.00028 -0.00001 -0.00083 -0.00137 1.99385 A7 1.99316 0.00005 -0.00001 -0.00218 -0.00234 1.99082 A8 2.16454 -0.00083 0.00000 -0.00309 -0.00324 2.16130 A9 2.12507 0.00080 0.00001 0.00614 0.00600 2.13107 A10 2.15517 -0.00048 -0.00001 -0.00056 -0.00089 2.15428 A11 2.14600 0.00109 0.00000 0.01113 0.01081 2.15681 A12 1.97962 -0.00039 -0.00001 -0.00752 -0.00785 1.97177 D1 3.10713 0.00187 -0.00003 0.08083 0.08080 -3.09526 D2 -0.03235 0.00108 -0.00001 0.01694 0.01692 -0.01543 D3 0.03038 -0.00138 -0.00008 0.00448 0.00441 0.03479 D4 -3.10910 -0.00217 -0.00005 -0.05941 -0.05947 3.11461 D5 -2.10722 0.00057 0.00011 0.00066 0.00070 -2.10652 D6 1.06509 -0.00019 -0.00010 -0.03137 -0.03144 1.03365 D7 1.03633 -0.00017 0.00013 -0.05882 -0.05872 0.97762 D8 -2.07453 -0.00092 -0.00007 -0.09085 -0.09086 -2.16540 D9 3.11606 0.00137 0.00003 -0.03828 -0.03820 3.07785 D10 0.05377 -0.00220 0.00017 -0.08831 -0.08811 -0.03433 D11 0.00742 0.00058 -0.00019 -0.07248 -0.07270 -0.06528 D12 -3.05486 -0.00299 -0.00005 -0.12252 -0.12260 3.10572 Item Value Threshold Converged? Maximum Force 0.004428 0.000450 NO RMS Force 0.001287 0.000300 NO Maximum Displacement 0.171070 0.001800 NO RMS Displacement 0.043656 0.001200 NO Predicted change in Energy=-4.915758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.157847 1.545332 0.455493 2 1 0 -3.047081 1.096965 1.433452 3 1 0 -4.144552 1.409789 0.037359 4 6 0 -2.181611 2.206939 -0.162870 5 1 0 -2.332189 2.687483 -1.133040 6 6 0 -0.844163 2.422375 0.418075 7 1 0 -0.570789 3.475908 0.530110 8 6 0 -0.023452 1.432853 0.783744 9 1 0 0.977611 1.596607 1.155899 10 1 0 -0.281653 0.384639 0.713577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081529 0.000000 3 H 1.080182 1.803157 0.000000 4 C 1.331591 2.128221 2.128069 0.000000 5 H 2.123596 3.102853 2.507388 1.093081 0.000000 6 C 2.474619 2.764155 3.473160 1.474001 2.165747 7 H 3.228863 3.550692 4.157334 2.164543 2.547589 8 C 3.153543 3.110832 4.188208 2.480512 3.252449 9 H 4.194664 4.065073 5.246197 3.477404 4.169415 10 H 3.112284 2.945033 4.053418 2.774668 3.594132 6 7 8 9 10 6 C 0.000000 7 H 1.094173 0.000000 8 C 1.336575 2.130253 0.000000 9 H 2.131932 2.514145 1.080481 0.000000 10 H 2.134505 3.110178 1.081825 1.802848 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569869 0.452717 0.120857 2 1 0 1.296460 1.322472 0.702645 3 1 0 2.613456 0.441151 -0.157687 4 6 0 0.710532 -0.510238 -0.206852 5 1 0 1.021773 -1.400339 -0.759732 6 6 0 -0.706503 -0.514638 0.198943 7 1 0 -0.997748 -1.386001 0.793181 8 6 0 -1.574560 0.450764 -0.118720 9 1 0 -2.624595 0.413663 0.133252 10 1 0 -1.305367 1.337428 -0.677027 --------------------------------------------------------------------- Rotational constants (GHZ): 22.3773416 5.3640170 4.6066916 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4791283556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Butadiene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000762 0.000726 -0.001182 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.467448009633E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000995992 -0.000898655 0.000481852 2 1 0.000363723 -0.000584195 -0.000374658 3 1 0.000146594 0.000095959 -0.000252736 4 6 0.000618141 0.003246153 0.002737419 5 1 0.000513897 -0.001301027 -0.000886661 6 6 0.002127558 -0.004813283 0.001722962 7 1 0.000886097 -0.000789081 -0.001188171 8 6 -0.002405198 0.003854627 -0.002906988 9 1 -0.001022716 0.000489438 0.001309657 10 1 -0.000232104 0.000700066 -0.000642675 ------------------------------------------------------------------- Cartesian Forces: Max 0.004813283 RMS 0.001736184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006594611 RMS 0.001326539 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 9 DE= -1.98D-04 DEPred=-4.92D-04 R= 4.03D-01 Trust test= 4.03D-01 RLast= 2.30D-01 DXMaxT set to 7.14D-01 ITU= 0 0 -1 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00392 0.01844 0.02112 0.02683 Eigenvalues --- 0.03726 0.04198 0.13963 0.15701 0.15941 Eigenvalues --- 0.16014 0.16079 0.16260 0.21913 0.22027 Eigenvalues --- 0.28529 0.35981 0.36919 0.37222 0.37226 Eigenvalues --- 0.37231 0.37378 0.54642 0.64664 RFO step: Lambda=-3.07072242D-04 EMin= 2.09390838D-03 Quartic linear search produced a step of -0.36571. Iteration 1 RMS(Cart)= 0.04225190 RMS(Int)= 0.00133880 Iteration 2 RMS(Cart)= 0.00130144 RMS(Int)= 0.00010162 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00010162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04379 -0.00006 -0.00019 0.00031 0.00013 2.04392 R2 2.04125 -0.00005 0.00004 -0.00029 -0.00025 2.04100 R3 2.51634 0.00098 -0.00012 0.00343 0.00330 2.51965 R4 2.06562 0.00014 -0.00037 0.00053 0.00016 2.06578 R5 2.78546 -0.00134 0.00298 -0.00773 -0.00475 2.78071 R6 2.06769 -0.00066 -0.00108 -0.00004 -0.00112 2.06657 R7 2.52576 -0.00659 -0.00369 0.00410 0.00040 2.52616 R8 2.04181 -0.00042 -0.00026 -0.00108 -0.00134 2.04047 R9 2.04435 -0.00058 -0.00112 0.00118 0.00006 2.04442 A1 1.97312 0.00030 0.00015 0.00141 0.00178 1.97490 A2 2.15412 0.00001 -0.00085 0.00097 0.00034 2.15446 A3 2.15589 -0.00030 0.00013 -0.00281 -0.00246 2.15343 A4 2.12892 -0.00019 -0.00011 -0.00136 -0.00138 2.12755 A5 2.15893 0.00054 0.00015 0.00203 0.00229 2.16122 A6 1.99385 -0.00029 0.00050 -0.00052 0.00009 1.99394 A7 1.99082 0.00059 0.00086 0.00278 0.00369 1.99451 A8 2.16130 -0.00008 0.00118 -0.00106 0.00018 2.16148 A9 2.13107 -0.00051 -0.00219 -0.00174 -0.00387 2.12719 A10 2.15428 -0.00022 0.00032 -0.00194 -0.00185 2.15244 A11 2.15681 -0.00051 -0.00395 0.00373 -0.00046 2.15635 A12 1.97177 0.00075 0.00287 -0.00021 0.00242 1.97420 D1 -3.09526 -0.00135 -0.02955 0.02069 -0.00886 -3.10411 D2 -0.01543 0.00004 -0.00619 0.02384 0.01766 0.00222 D3 0.03479 -0.00063 -0.00161 -0.02817 -0.02978 0.00501 D4 3.11461 0.00076 0.02175 -0.02501 -0.00327 3.11134 D5 -2.10652 -0.00092 -0.00026 -0.06167 -0.06191 -2.16843 D6 1.03365 -0.00068 0.01150 -0.07389 -0.06241 0.97124 D7 0.97762 0.00038 0.02147 -0.05877 -0.03728 0.94033 D8 -2.16540 0.00061 0.03323 -0.07099 -0.03778 -2.20318 D9 3.07785 0.00124 0.01397 0.10907 0.12303 -3.08231 D10 -0.03433 0.00030 0.03222 0.03815 0.07036 0.03602 D11 -0.06528 0.00149 0.02659 0.09590 0.12250 0.05723 D12 3.10572 0.00055 0.04484 0.02498 0.06983 -3.10763 Item Value Threshold Converged? Maximum Force 0.006595 0.000450 NO RMS Force 0.001327 0.000300 NO Maximum Displacement 0.149266 0.001800 NO RMS Displacement 0.042236 0.001200 NO Predicted change in Energy=-2.578552D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.146880 1.534764 0.459331 2 1 0 -3.019354 1.071278 1.428232 3 1 0 -4.141406 1.410674 0.056808 4 6 0 -2.185197 2.220264 -0.159578 5 1 0 -2.352262 2.707833 -1.123620 6 6 0 -0.838519 2.426455 0.396494 7 1 0 -0.541294 3.475755 0.477417 8 6 0 -0.030728 1.432356 0.778913 9 1 0 0.934536 1.594407 1.234887 10 1 0 -0.284623 0.385103 0.682914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081597 0.000000 3 H 1.080049 1.804161 0.000000 4 C 1.333339 2.130054 2.128148 0.000000 5 H 2.124439 3.104074 2.505408 1.093166 0.000000 6 C 2.475397 2.767134 3.472213 1.471486 2.163640 7 H 3.249130 3.581388 4.171604 2.164355 2.536263 8 C 3.134170 3.079591 4.173677 2.478568 3.261287 9 H 4.154876 3.993030 5.214098 3.474041 4.195868 10 H 3.092607 2.916348 4.039626 2.773047 3.596355 6 7 8 9 10 6 C 0.000000 7 H 1.093582 0.000000 8 C 1.336789 2.127688 0.000000 9 H 2.130476 2.508247 1.079771 0.000000 10 H 2.134468 3.108092 1.081858 1.803729 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559591 0.463093 0.118660 2 1 0 1.272495 1.342142 0.679642 3 1 0 2.608313 0.447592 -0.139117 4 6 0 0.713069 -0.518962 -0.192404 5 1 0 1.038211 -1.412901 -0.731075 6 6 0 -0.709022 -0.525088 0.185604 7 1 0 -1.020302 -1.408203 0.750522 8 6 0 -1.565323 0.454307 -0.121867 9 1 0 -2.594388 0.466857 0.204898 10 1 0 -1.294217 1.324407 -0.704829 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0403642 5.4248711 4.6186842 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5120040848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Butadiene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001599 0.001187 -0.000012 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.467165805855E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219628 0.001656903 0.000491048 2 1 0.000469453 -0.000766513 -0.000666200 3 1 0.000230652 -0.000305660 -0.000385217 4 6 -0.000304887 0.000389273 -0.000260339 5 1 -0.000178342 -0.000644422 -0.000594280 6 6 0.003040913 -0.004764078 0.002362037 7 1 0.000038636 -0.000302746 0.000443604 8 6 -0.003856561 0.003744602 0.000274509 9 1 0.000817996 0.000264434 -0.001915538 10 1 -0.000477488 0.000728207 0.000250375 ------------------------------------------------------------------- Cartesian Forces: Max 0.004764078 RMS 0.001609415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006045337 RMS 0.001231425 Search for a local minimum. Step number 10 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 5 7 6 8 9 10 DE= -2.82D-05 DEPred=-2.58D-04 R= 1.09D-01 Trust test= 1.09D-01 RLast= 2.28D-01 DXMaxT set to 7.14D-01 ITU= 0 0 0 -1 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.01390 0.02024 0.02183 0.02613 Eigenvalues --- 0.03966 0.04526 0.13238 0.15693 0.15932 Eigenvalues --- 0.16012 0.16116 0.16290 0.21983 0.22072 Eigenvalues --- 0.28105 0.35946 0.36816 0.37223 0.37226 Eigenvalues --- 0.37236 0.37378 0.54587 0.68460 RFO step: Lambda=-2.12874119D-04 EMin= 1.33114475D-03 Quartic linear search produced a step of -0.47033. Iteration 1 RMS(Cart)= 0.04449636 RMS(Int)= 0.00137476 Iteration 2 RMS(Cart)= 0.00146228 RMS(Int)= 0.00006141 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00006139 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04392 -0.00021 -0.00006 -0.00028 -0.00034 2.04358 R2 2.04100 -0.00003 0.00012 -0.00055 -0.00043 2.04057 R3 2.51965 -0.00122 -0.00155 0.00128 -0.00027 2.51938 R4 2.06578 0.00026 -0.00008 -0.00078 -0.00086 2.06493 R5 2.78071 0.00009 0.00223 -0.00551 -0.00328 2.77743 R6 2.06657 -0.00025 0.00053 -0.00151 -0.00099 2.06558 R7 2.52616 -0.00605 -0.00019 -0.00837 -0.00856 2.51760 R8 2.04047 -0.00004 0.00063 -0.00210 -0.00147 2.03900 R9 2.04442 -0.00062 -0.00003 0.00014 0.00011 2.04453 A1 1.97490 0.00026 -0.00083 0.00238 0.00157 1.97647 A2 2.15446 -0.00007 -0.00016 -0.00024 -0.00037 2.15409 A3 2.15343 -0.00015 0.00116 -0.00235 -0.00117 2.15226 A4 2.12755 -0.00025 0.00065 -0.00387 -0.00327 2.12427 A5 2.16122 -0.00027 -0.00108 0.00188 0.00076 2.16198 A6 1.99394 0.00054 -0.00004 0.00306 0.00297 1.99691 A7 1.99451 0.00022 -0.00174 0.00465 0.00278 1.99729 A8 2.16148 0.00015 -0.00008 -0.00012 -0.00034 2.16114 A9 2.12719 -0.00038 0.00182 -0.00448 -0.00279 2.12441 A10 2.15244 -0.00002 0.00087 -0.00217 -0.00117 2.15127 A11 2.15635 -0.00049 0.00021 -0.00239 -0.00204 2.15431 A12 1.97420 0.00054 -0.00114 0.00439 0.00338 1.97758 D1 -3.10411 -0.00124 0.00417 -0.01782 -0.01364 -3.11775 D2 0.00222 -0.00061 -0.00830 0.02122 0.01290 0.01512 D3 0.00501 0.00011 0.01401 -0.02633 -0.01231 -0.00730 D4 3.11134 0.00074 0.00154 0.01270 0.01422 3.12557 D5 -2.16843 -0.00075 0.02912 -0.10976 -0.08068 -2.24912 D6 0.97124 -0.00018 0.02935 -0.08018 -0.05082 0.92042 D7 0.94033 -0.00018 0.01754 -0.07354 -0.05601 0.88432 D8 -2.20318 0.00039 0.01777 -0.04396 -0.02615 -2.22932 D9 -3.08231 -0.00208 -0.05786 -0.02091 -0.07875 3.12213 D10 0.03602 -0.00068 -0.03309 -0.03071 -0.06377 -0.02775 D11 0.05723 -0.00146 -0.05762 0.01086 -0.04678 0.01045 D12 -3.10763 -0.00007 -0.03284 0.00106 -0.03181 -3.13944 Item Value Threshold Converged? Maximum Force 0.006045 0.000450 NO RMS Force 0.001231 0.000300 NO Maximum Displacement 0.141134 0.001800 NO RMS Displacement 0.044578 0.001200 NO Predicted change in Energy=-2.144858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.138667 1.521951 0.450271 2 1 0 -3.004020 1.032315 1.405041 3 1 0 -4.130780 1.396096 0.042978 4 6 0 -2.186727 2.238030 -0.148440 5 1 0 -2.360293 2.739504 -1.103645 6 6 0 -0.838906 2.433402 0.404171 7 1 0 -0.515799 3.476612 0.449930 8 6 0 -0.045042 1.436558 0.792750 9 1 0 0.949939 1.589491 1.181143 10 1 0 -0.335430 0.394931 0.757599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081415 0.000000 3 H 1.079822 1.804755 0.000000 4 C 1.333197 2.129559 2.127166 0.000000 5 H 2.122017 3.101997 2.500823 1.092711 0.000000 6 C 2.474221 2.766316 3.470288 1.469752 2.163753 7 H 3.271106 3.616361 4.190733 2.164286 2.521722 8 C 3.113696 3.048585 4.154161 2.472855 3.264104 9 H 4.153966 3.999296 5.210233 3.468006 4.183350 10 H 3.036900 2.819010 3.989699 2.764999 3.614045 6 7 8 9 10 6 C 0.000000 7 H 1.093060 0.000000 8 C 1.332258 2.121547 0.000000 9 H 2.125050 2.498858 1.078992 0.000000 10 H 2.129263 3.102250 1.081919 1.805141 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.553036 0.463909 0.112013 2 1 0 1.260409 1.354058 0.651887 3 1 0 2.601808 0.446544 -0.144485 4 6 0 0.711682 -0.528709 -0.178238 5 1 0 1.042597 -1.426191 -0.706479 6 6 0 -0.713235 -0.526487 0.182010 7 1 0 -1.049864 -1.427723 0.700888 8 6 0 -1.552225 0.464263 -0.117025 9 1 0 -2.600828 0.448593 0.136764 10 1 0 -1.249669 1.366866 -0.631141 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9393412 5.4920267 4.6305099 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5882195996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Butadiene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001536 0.001405 0.001603 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.465174663581E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000488286 0.001518258 0.000777936 2 1 0.000298667 -0.000611218 -0.000493247 3 1 0.000029274 -0.000359108 -0.000291221 4 6 -0.001459777 -0.000979310 0.000267821 5 1 -0.000053439 0.000204802 -0.000451936 6 6 0.000992972 0.000490635 -0.001102273 7 1 0.000027591 0.000369030 0.000174885 8 6 -0.000218636 -0.000870006 0.001465061 9 1 0.000653097 -0.000042719 0.000035091 10 1 0.000218537 0.000279636 -0.000382116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518258 RMS 0.000676809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001636522 RMS 0.000472171 Search for a local minimum. Step number 11 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 5 7 6 8 9 10 11 DE= -1.99D-04 DEPred=-2.14D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.2000D+00 4.9507D-01 Trust test= 9.28D-01 RLast= 1.65D-01 DXMaxT set to 7.14D-01 ITU= 1 0 0 0 -1 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.01991 0.02060 0.02395 0.02567 Eigenvalues --- 0.03822 0.04752 0.13106 0.15684 0.15958 Eigenvalues --- 0.16004 0.16116 0.16297 0.21981 0.22069 Eigenvalues --- 0.29796 0.36148 0.36996 0.37222 0.37228 Eigenvalues --- 0.37265 0.37438 0.54677 0.74243 RFO step: Lambda=-7.45903090D-05 EMin= 1.05485498D-03 Quartic linear search produced a step of -0.05941. Iteration 1 RMS(Cart)= 0.03759994 RMS(Int)= 0.00059085 Iteration 2 RMS(Cart)= 0.00083025 RMS(Int)= 0.00001942 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00001942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04358 -0.00012 0.00002 -0.00032 -0.00030 2.04327 R2 2.04057 0.00012 0.00003 0.00004 0.00007 2.04063 R3 2.51938 -0.00018 0.00002 0.00017 0.00018 2.51956 R4 2.06493 0.00050 0.00005 0.00076 0.00081 2.06574 R5 2.77743 0.00164 0.00019 0.00184 0.00204 2.77947 R6 2.06558 0.00037 0.00006 0.00026 0.00032 2.06591 R7 2.51760 0.00119 0.00051 0.00049 0.00100 2.51860 R8 2.03900 0.00061 0.00009 0.00043 0.00052 2.03952 R9 2.04453 -0.00032 -0.00001 -0.00046 -0.00046 2.04407 A1 1.97647 0.00006 -0.00009 0.00132 0.00116 1.97763 A2 2.15409 -0.00003 0.00002 0.00001 -0.00003 2.15406 A3 2.15226 0.00000 0.00007 -0.00081 -0.00080 2.15146 A4 2.12427 -0.00016 0.00019 -0.00202 -0.00182 2.12245 A5 2.16198 0.00035 -0.00004 0.00158 0.00154 2.16351 A6 1.99691 -0.00019 -0.00018 0.00043 0.00026 1.99717 A7 1.99729 -0.00020 -0.00016 0.00117 0.00099 1.99828 A8 2.16114 0.00037 0.00002 0.00108 0.00108 2.16222 A9 2.12441 -0.00016 0.00017 -0.00197 -0.00182 2.12259 A10 2.15127 0.00017 0.00007 -0.00005 0.00002 2.15129 A11 2.15431 -0.00011 0.00012 -0.00077 -0.00065 2.15366 A12 1.97758 -0.00006 -0.00020 0.00086 0.00066 1.97824 D1 -3.11775 -0.00069 0.00081 -0.01411 -0.01331 -3.13106 D2 0.01512 -0.00072 -0.00077 -0.01586 -0.01663 -0.00151 D3 -0.00730 0.00039 0.00073 0.00785 0.00858 0.00127 D4 3.12557 0.00036 -0.00085 0.00610 0.00526 3.13082 D5 -2.24912 0.00008 0.00479 -0.06156 -0.05675 -2.30587 D6 0.92042 -0.00027 0.00302 -0.07305 -0.07003 0.85038 D7 0.88432 0.00005 0.00333 -0.06320 -0.05987 0.82446 D8 -2.22932 -0.00030 0.00155 -0.07469 -0.07315 -2.30247 D9 3.12213 0.00001 0.00468 0.00342 0.00809 3.13022 D10 -0.02775 0.00054 0.00379 0.00883 0.01262 -0.01514 D11 0.01045 -0.00037 0.00278 -0.00894 -0.00615 0.00429 D12 -3.13944 0.00017 0.00189 -0.00352 -0.00163 -3.14106 Item Value Threshold Converged? Maximum Force 0.001637 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.086658 0.001800 NO RMS Displacement 0.037521 0.001200 NO Predicted change in Energy=-3.871908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.130208 1.514392 0.446616 2 1 0 -2.973840 0.986458 1.377178 3 1 0 -4.126827 1.393318 0.048895 4 6 0 -2.190248 2.250476 -0.146956 5 1 0 -2.383734 2.780102 -1.083449 6 6 0 -0.832705 2.436328 0.387719 7 1 0 -0.490634 3.474518 0.405127 8 6 0 -0.055936 1.437659 0.806782 9 1 0 0.942990 1.584671 1.188029 10 1 0 -0.364584 0.400968 0.801859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081254 0.000000 3 H 1.079857 1.805339 0.000000 4 C 1.333293 2.129493 2.126832 0.000000 5 H 2.121401 3.101623 2.498749 1.093142 0.000000 6 C 2.476279 2.768684 3.471875 1.470830 2.165227 7 H 3.288034 3.647141 4.204783 2.166048 2.506372 8 C 3.096248 3.007174 4.141076 2.474990 3.285387 9 H 4.140721 3.966761 5.199739 3.470254 4.201875 10 H 3.002430 2.735325 3.963102 2.766582 3.645768 6 7 8 9 10 6 C 0.000000 7 H 1.093231 0.000000 8 C 1.332787 2.121104 0.000000 9 H 2.125772 2.497946 1.079266 0.000000 10 H 2.129164 3.101612 1.081673 1.805556 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.544536 0.470981 0.109102 2 1 0 1.232306 1.381231 0.602122 3 1 0 2.597090 0.454840 -0.131647 4 6 0 0.715801 -0.536622 -0.165864 5 1 0 1.065590 -1.448334 -0.657178 6 6 0 -0.716925 -0.536206 0.166756 7 1 0 -1.068696 -1.447908 0.656869 8 6 0 -1.543900 0.471486 -0.110717 9 1 0 -2.596114 0.456834 0.128961 10 1 0 -1.227247 1.385503 -0.594785 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6872722 5.5499034 4.6274923 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6050433556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Butadiene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000285 0.001394 -0.000227 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.464674739253E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063264 0.000183666 0.000013780 2 1 0.000005581 -0.000077707 -0.000098218 3 1 -0.000118645 -0.000016965 -0.000011384 4 6 -0.000401684 -0.000214274 0.000187496 5 1 -0.000014368 0.000180348 -0.000188197 6 6 -0.000030629 0.000139001 -0.000302316 7 1 0.000005515 0.000202711 -0.000162581 8 6 -0.000252270 -0.000472079 0.000885945 9 1 0.000497006 -0.000068129 -0.000041817 10 1 0.000246230 0.000143428 -0.000282708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885945 RMS 0.000261013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000759978 RMS 0.000233700 Search for a local minimum. Step number 12 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 5 7 6 8 9 10 11 12 DE= -5.00D-05 DEPred=-3.87D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.2000D+00 4.0138D-01 Trust test= 1.29D+00 RLast= 1.34D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 0 0 -1 0 1 0 1 1 0 Eigenvalues --- 0.00070 0.01980 0.02046 0.02464 0.02733 Eigenvalues --- 0.04266 0.04757 0.13410 0.15687 0.15969 Eigenvalues --- 0.16000 0.16122 0.16310 0.21751 0.22086 Eigenvalues --- 0.29420 0.35794 0.36871 0.37220 0.37228 Eigenvalues --- 0.37244 0.37368 0.54700 0.77584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-4.05477377D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44237 -0.44237 Iteration 1 RMS(Cart)= 0.04221576 RMS(Int)= 0.00072460 Iteration 2 RMS(Cart)= 0.00103673 RMS(Int)= 0.00001052 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04327 -0.00005 -0.00013 -0.00020 -0.00033 2.04294 R2 2.04063 0.00012 0.00003 0.00019 0.00022 2.04086 R3 2.51956 -0.00006 0.00008 0.00017 0.00025 2.51981 R4 2.06574 0.00025 0.00036 0.00028 0.00064 2.06638 R5 2.77947 0.00046 0.00090 -0.00087 0.00003 2.77950 R6 2.06591 0.00019 0.00014 0.00003 0.00018 2.06608 R7 2.51860 0.00076 0.00044 0.00096 0.00140 2.52000 R8 2.03952 0.00044 0.00023 0.00054 0.00077 2.04028 R9 2.04407 -0.00021 -0.00021 -0.00042 -0.00062 2.04344 A1 1.97763 -0.00004 0.00051 0.00017 0.00066 1.97829 A2 2.15406 0.00001 -0.00001 0.00013 0.00009 2.15415 A3 2.15146 0.00002 -0.00035 -0.00037 -0.00075 2.15072 A4 2.12245 -0.00006 -0.00081 -0.00162 -0.00243 2.12002 A5 2.16351 0.00023 0.00068 0.00146 0.00214 2.16565 A6 1.99717 -0.00017 0.00012 0.00018 0.00029 1.99746 A7 1.99828 -0.00032 0.00044 -0.00038 0.00005 1.99833 A8 2.16222 0.00040 0.00048 0.00182 0.00229 2.16451 A9 2.12259 -0.00008 -0.00080 -0.00149 -0.00231 2.12028 A10 2.15129 0.00009 0.00001 0.00005 0.00004 2.15132 A11 2.15366 0.00003 -0.00029 -0.00051 -0.00082 2.15284 A12 1.97824 -0.00012 0.00029 0.00049 0.00076 1.97900 D1 -3.13106 -0.00007 -0.00589 0.00403 -0.00185 -3.13291 D2 -0.00151 -0.00012 -0.00735 0.00581 -0.00154 -0.00305 D3 0.00127 0.00001 0.00379 -0.00482 -0.00102 0.00025 D4 3.13082 -0.00004 0.00232 -0.00304 -0.00071 3.13011 D5 -2.30587 -0.00004 -0.02511 -0.05353 -0.07863 -2.38450 D6 0.85038 -0.00003 -0.03098 -0.04984 -0.08083 0.76956 D7 0.82446 -0.00009 -0.02648 -0.05188 -0.07836 0.74610 D8 -2.30247 -0.00007 -0.03236 -0.04819 -0.08055 -2.38303 D9 3.13022 -0.00020 0.00358 -0.00460 -0.00103 3.12919 D10 -0.01514 0.00028 0.00558 0.00483 0.01041 -0.00473 D11 0.00429 -0.00019 -0.00272 -0.00067 -0.00339 0.00090 D12 -3.14106 0.00029 -0.00072 0.00876 0.00805 -3.13302 Item Value Threshold Converged? Maximum Force 0.000760 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.102655 0.001800 NO RMS Displacement 0.042131 0.001200 NO Predicted change in Energy=-1.411352D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.120529 1.501323 0.438793 2 1 0 -2.945662 0.938435 1.345052 3 1 0 -4.123374 1.391288 0.053383 4 6 0 -2.194007 2.264086 -0.142392 5 1 0 -2.408255 2.826678 -1.055239 6 6 0 -0.827683 2.438420 0.373511 7 1 0 -0.462566 3.468728 0.350804 8 6 0 -0.067424 1.439914 0.824389 9 1 0 0.938607 1.580286 1.190297 10 1 0 -0.394834 0.409731 0.853200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081077 0.000000 3 H 1.079975 1.805682 0.000000 4 C 1.333427 2.129514 2.126631 0.000000 5 H 2.120385 3.100914 2.496201 1.093481 0.000000 6 C 2.477812 2.771224 3.472829 1.470847 2.165705 7 H 3.308049 3.681940 4.219683 2.166170 2.484932 8 C 3.077971 2.967630 4.128867 2.477152 3.306903 9 H 4.128872 3.939984 5.191526 3.472307 4.218698 10 H 2.965252 2.651069 3.937660 2.768910 3.679353 6 7 8 9 10 6 C 0.000000 7 H 1.093325 0.000000 8 C 1.333529 2.120496 0.000000 9 H 2.126809 2.496848 1.079672 0.000000 10 H 2.129094 3.100718 1.081344 1.806073 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535761 0.478825 0.101817 2 1 0 1.207246 1.405599 0.551145 3 1 0 2.593339 0.460133 -0.116186 4 6 0 0.719489 -0.544884 -0.150666 5 1 0 1.087926 -1.471543 -0.599284 6 6 0 -0.720079 -0.545047 0.151050 7 1 0 -1.089426 -1.471858 0.598225 8 6 0 -1.535459 0.479381 -0.101937 9 1 0 -2.593056 0.461900 0.114565 10 1 0 -1.204298 1.406116 -0.550045 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4550992 5.6116810 4.6233741 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6263101553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Butadiene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000066 0.001288 -0.000120 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.464542944607E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059197 0.000075807 0.000018849 2 1 -0.000091738 -0.000049528 0.000032409 3 1 -0.000083415 -0.000063242 0.000029898 4 6 0.000153875 -0.000012729 -0.000034603 5 1 0.000022004 0.000136368 -0.000045994 6 6 -0.000088252 -0.000166511 0.000045154 7 1 -0.000026620 0.000154337 -0.000082886 8 6 -0.000196557 -0.000020161 -0.000087270 9 1 0.000173880 -0.000056070 0.000078055 10 1 0.000196020 0.000001730 0.000046389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196557 RMS 0.000095789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363911 RMS 0.000131646 Search for a local minimum. Step number 13 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 8 9 10 11 12 13 DE= -1.32D-05 DEPred=-1.41D-05 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.2000D+00 4.7967D-01 Trust test= 9.34D-01 RLast= 1.60D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 0 0 -1 0 1 0 1 1 0 Eigenvalues --- 0.00087 0.01980 0.02065 0.02470 0.02764 Eigenvalues --- 0.04082 0.04744 0.13377 0.15703 0.15977 Eigenvalues --- 0.16041 0.16121 0.16458 0.21428 0.22102 Eigenvalues --- 0.29415 0.35396 0.36821 0.37223 0.37236 Eigenvalues --- 0.37256 0.37362 0.54928 0.74960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.18816513D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88466 0.16322 -0.04788 Iteration 1 RMS(Cart)= 0.00518008 RMS(Int)= 0.00000950 Iteration 2 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04294 0.00004 0.00002 0.00007 0.00009 2.04303 R2 2.04086 0.00007 -0.00002 0.00023 0.00020 2.04106 R3 2.51981 0.00022 -0.00002 0.00020 0.00018 2.51999 R4 2.06638 0.00010 -0.00003 0.00036 0.00033 2.06671 R5 2.77950 0.00004 0.00009 0.00018 0.00028 2.77978 R6 2.06608 0.00014 0.00000 0.00040 0.00039 2.06648 R7 2.52000 0.00017 -0.00011 -0.00002 -0.00013 2.51987 R8 2.04028 0.00018 -0.00006 0.00064 0.00057 2.04086 R9 2.04344 -0.00006 0.00005 -0.00027 -0.00023 2.04322 A1 1.97829 -0.00012 -0.00002 -0.00074 -0.00077 1.97753 A2 2.15415 0.00008 -0.00001 0.00046 0.00044 2.15459 A3 2.15072 0.00004 0.00005 0.00029 0.00033 2.15105 A4 2.12002 -0.00004 0.00019 0.00015 0.00034 2.12036 A5 2.16565 0.00022 -0.00017 0.00087 0.00070 2.16635 A6 1.99746 -0.00018 -0.00002 -0.00104 -0.00106 1.99640 A7 1.99833 -0.00029 0.00004 -0.00166 -0.00162 1.99671 A8 2.16451 0.00036 -0.00021 0.00157 0.00136 2.16586 A9 2.12028 -0.00008 0.00018 0.00008 0.00026 2.12054 A10 2.15132 -0.00002 0.00000 0.00002 0.00002 2.15134 A11 2.15284 0.00020 0.00006 0.00101 0.00108 2.15392 A12 1.97900 -0.00019 -0.00006 -0.00104 -0.00109 1.97791 D1 -3.13291 0.00004 -0.00042 0.00023 -0.00020 -3.13310 D2 -0.00305 -0.00003 -0.00062 -0.00168 -0.00230 -0.00535 D3 0.00025 0.00005 0.00053 0.00084 0.00137 0.00162 D4 3.13011 -0.00003 0.00033 -0.00106 -0.00073 3.12938 D5 -2.38450 0.00003 0.00635 0.00292 0.00927 -2.37523 D6 0.76956 0.00007 0.00597 0.00339 0.00935 0.77891 D7 0.74610 -0.00004 0.00617 0.00114 0.00731 0.75341 D8 -2.38303 0.00000 0.00579 0.00161 0.00739 -2.37563 D9 3.12919 -0.00002 0.00051 -0.00051 0.00000 3.12919 D10 -0.00473 0.00000 -0.00060 0.00062 0.00002 -0.00471 D11 0.00090 0.00002 0.00010 0.00001 0.00010 0.00101 D12 -3.13302 0.00004 -0.00101 0.00113 0.00012 -3.13289 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.013056 0.001800 NO RMS Displacement 0.005183 0.001200 NO Predicted change in Energy=-1.486082D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123104 1.503283 0.439636 2 1 0 -2.951216 0.942477 1.347814 3 1 0 -4.125549 1.393393 0.052847 4 6 0 -2.193829 2.261903 -0.142799 5 1 0 -2.405157 2.822387 -1.057828 6 6 0 -0.828144 2.437024 0.374947 7 1 0 -0.466539 3.468861 0.355742 8 6 0 -0.064941 1.439551 0.822918 9 1 0 0.940679 1.582000 1.190044 10 1 0 -0.387925 0.408011 0.848479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081127 0.000000 3 H 1.080083 1.805359 0.000000 4 C 1.333524 2.129894 2.127001 0.000000 5 H 2.120820 3.101508 2.497072 1.093654 0.000000 6 C 2.478486 2.772648 3.473585 1.470994 2.165252 7 H 3.305733 3.679734 4.217543 2.165369 2.484824 8 C 3.082746 2.975430 4.133240 2.478111 3.305457 9 H 4.133236 3.947243 5.195715 3.473309 4.217358 10 H 2.974555 2.665605 3.946370 2.771432 3.678647 6 7 8 9 10 6 C 0.000000 7 H 1.093533 0.000000 8 C 1.333458 2.120762 0.000000 9 H 2.127013 2.497311 1.079975 0.000000 10 H 2.129536 3.101253 1.081225 1.805577 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538042 0.477815 0.102597 2 1 0 1.212266 1.404064 0.555111 3 1 0 2.595292 0.458441 -0.117464 4 6 0 0.719352 -0.543434 -0.152514 5 1 0 1.085159 -1.469664 -0.604579 6 6 0 -0.719672 -0.543523 0.152497 7 1 0 -1.085632 -1.469551 0.604559 8 6 0 -1.537875 0.478063 -0.102484 9 1 0 -2.595126 0.459274 0.117088 10 1 0 -1.211049 1.403912 -0.555292 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5025317 5.5967856 4.6188646 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6129958705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Butadiene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 -0.000243 -0.000077 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.464525607073E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121503 0.000048599 -0.000114865 2 1 -0.000037409 0.000019773 0.000018539 3 1 -0.000022141 -0.000001035 0.000025040 4 6 0.000043597 -0.000053044 0.000103746 5 1 -0.000009303 0.000039938 -0.000008450 6 6 -0.000159541 -0.000118196 0.000026762 7 1 0.000021197 0.000073828 -0.000044364 8 6 -0.000092537 0.000013260 -0.000044421 9 1 0.000050191 -0.000023878 0.000021281 10 1 0.000084441 0.000000755 0.000016732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159541 RMS 0.000063371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121315 RMS 0.000050255 Search for a local minimum. Step number 14 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 8 9 10 11 12 13 14 DE= -1.73D-06 DEPred=-1.49D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 1.2000D+00 5.1925D-02 Trust test= 1.17D+00 RLast= 1.73D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 0 0 0 -1 0 1 0 1 1 0 Eigenvalues --- 0.00089 0.01981 0.02071 0.02605 0.02758 Eigenvalues --- 0.04165 0.04797 0.11580 0.14962 0.15737 Eigenvalues --- 0.15997 0.16081 0.16155 0.18847 0.22060 Eigenvalues --- 0.30095 0.34816 0.36824 0.37212 0.37225 Eigenvalues --- 0.37284 0.37422 0.58640 0.77143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-2.10153816D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37604 -0.28488 -0.16563 0.07447 Iteration 1 RMS(Cart)= 0.00111918 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04303 0.00000 0.00003 -0.00003 0.00000 2.04304 R2 2.04106 0.00001 0.00009 -0.00002 0.00007 2.04113 R3 2.51999 -0.00011 0.00008 -0.00037 -0.00029 2.51971 R4 2.06671 0.00003 0.00012 0.00006 0.00018 2.06689 R5 2.77978 -0.00010 -0.00004 -0.00037 -0.00041 2.77936 R6 2.06648 0.00008 0.00014 0.00022 0.00036 2.06683 R7 2.51987 0.00003 0.00000 -0.00003 -0.00003 2.51984 R8 2.04086 0.00005 0.00025 0.00003 0.00028 2.04113 R9 2.04322 -0.00003 -0.00011 -0.00003 -0.00013 2.04308 A1 1.97753 -0.00004 -0.00031 -0.00009 -0.00040 1.97712 A2 2.15459 0.00002 0.00018 0.00006 0.00024 2.15483 A3 2.15105 0.00001 0.00012 0.00003 0.00016 2.15121 A4 2.12036 -0.00002 0.00004 -0.00017 -0.00013 2.12024 A5 2.16635 0.00005 0.00034 0.00010 0.00045 2.16679 A6 1.99640 -0.00003 -0.00039 0.00007 -0.00033 1.99607 A7 1.99671 -0.00008 -0.00068 -0.00004 -0.00072 1.99599 A8 2.16586 0.00012 0.00064 0.00027 0.00091 2.16677 A9 2.12054 -0.00004 0.00002 -0.00022 -0.00020 2.12034 A10 2.15134 -0.00001 0.00001 -0.00009 -0.00008 2.15126 A11 2.15392 0.00009 0.00038 0.00042 0.00080 2.15472 A12 1.97791 -0.00008 -0.00039 -0.00034 -0.00073 1.97718 D1 -3.13310 0.00004 0.00075 0.00029 0.00103 -3.13207 D2 -0.00535 0.00002 0.00023 0.00000 0.00024 -0.00511 D3 0.00162 -0.00001 -0.00022 0.00052 0.00031 0.00193 D4 3.12938 -0.00003 -0.00073 0.00024 -0.00049 3.12889 D5 -2.37523 0.00000 0.00054 -0.00145 -0.00090 -2.37614 D6 0.77891 0.00002 0.00136 -0.00137 -0.00001 0.77890 D7 0.75341 -0.00002 0.00006 -0.00171 -0.00165 0.75176 D8 -2.37563 0.00001 0.00088 -0.00164 -0.00075 -2.37639 D9 3.12919 -0.00002 -0.00070 0.00052 -0.00018 3.12901 D10 -0.00471 0.00000 0.00002 -0.00008 -0.00007 -0.00478 D11 0.00101 0.00001 0.00019 0.00059 0.00078 0.00178 D12 -3.13289 0.00003 0.00090 -0.00001 0.00089 -3.13200 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.003605 0.001800 NO RMS Displacement 0.001119 0.001200 YES Predicted change in Energy=-2.960644D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123590 1.503309 0.439328 2 1 0 -2.952509 0.942218 1.347484 3 1 0 -4.126180 1.394214 0.052579 4 6 0 -2.193929 2.261624 -0.142537 5 1 0 -2.405127 2.823074 -1.057120 6 6 0 -0.828376 2.436359 0.375068 7 1 0 -0.466863 3.468408 0.354888 8 6 0 -0.064461 1.439452 0.823046 9 1 0 0.941326 1.582676 1.189844 10 1 0 -0.386018 0.407556 0.849220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081128 0.000000 3 H 1.080122 1.805154 0.000000 4 C 1.333371 2.129892 2.126985 0.000000 5 H 2.120690 3.101510 2.497018 1.093751 0.000000 6 C 2.478450 2.773083 3.473553 1.470776 2.164915 7 H 3.305592 3.680396 4.217140 2.164836 2.483363 8 C 3.083762 2.977096 4.134395 2.478498 3.305775 9 H 4.134381 3.949302 5.196970 3.473619 4.217366 10 H 2.977077 2.668522 3.949296 2.773030 3.680443 6 7 8 9 10 6 C 0.000000 7 H 1.093721 0.000000 8 C 1.333445 2.120793 0.000000 9 H 2.127082 2.497225 1.080121 0.000000 10 H 2.129916 3.101567 1.081154 1.805207 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538453 0.477770 0.102338 2 1 0 1.213364 1.404253 0.554870 3 1 0 2.595809 0.457928 -0.117362 4 6 0 0.719433 -0.543097 -0.152452 5 1 0 1.085132 -1.469871 -0.603723 6 6 0 -0.719401 -0.543164 0.152405 7 1 0 -1.084895 -1.469931 0.603783 8 6 0 -1.538512 0.477746 -0.102296 9 1 0 -2.595853 0.457927 0.117469 10 1 0 -1.213397 1.404160 -0.555012 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5172281 5.5940299 4.6173163 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6107522141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Butadiene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.464522598835E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046895 -0.000049542 0.000009702 2 1 -0.000003612 -0.000000417 0.000008085 3 1 -0.000005408 -0.000000940 0.000006888 4 6 0.000037556 0.000044806 -0.000021843 5 1 -0.000008694 -0.000000030 -0.000013555 6 6 0.000013580 -0.000033019 0.000011298 7 1 0.000025918 0.000015515 0.000008020 8 6 -0.000017609 0.000021591 -0.000009523 9 1 -0.000003600 -0.000003842 -0.000003040 10 1 0.000008763 0.000005879 0.000003968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049542 RMS 0.000020387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078700 RMS 0.000017519 Search for a local minimum. Step number 15 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 8 9 10 11 12 13 14 15 DE= -3.01D-07 DEPred=-2.96D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.26D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 1 0 0 0 -1 0 1 0 1 1 0 Eigenvalues --- 0.00086 0.01989 0.02094 0.02567 0.02771 Eigenvalues --- 0.04114 0.04797 0.11177 0.14253 0.15865 Eigenvalues --- 0.16027 0.16093 0.16163 0.19025 0.22083 Eigenvalues --- 0.30356 0.34523 0.36854 0.37205 0.37224 Eigenvalues --- 0.37363 0.37422 0.61583 0.76378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.54758122D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84304 0.22334 -0.04100 -0.04417 0.01879 Iteration 1 RMS(Cart)= 0.00038523 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04304 0.00001 0.00000 0.00001 0.00001 2.04305 R2 2.04113 0.00000 0.00001 0.00000 0.00001 2.04114 R3 2.51971 0.00008 0.00006 0.00006 0.00012 2.51983 R4 2.06689 0.00001 -0.00001 0.00004 0.00003 2.06692 R5 2.77936 0.00003 0.00005 0.00002 0.00007 2.77943 R6 2.06683 0.00002 -0.00003 0.00009 0.00006 2.06690 R7 2.51984 -0.00003 0.00001 -0.00005 -0.00004 2.51981 R8 2.04113 0.00000 0.00000 -0.00001 -0.00001 2.04112 R9 2.04308 -0.00001 0.00000 -0.00002 -0.00002 2.04307 A1 1.97712 -0.00001 0.00001 -0.00005 -0.00004 1.97708 A2 2.15483 0.00000 -0.00001 0.00001 0.00001 2.15484 A3 2.15121 0.00001 -0.00001 0.00004 0.00003 2.15124 A4 2.12024 -0.00001 0.00002 -0.00010 -0.00008 2.12015 A5 2.16679 0.00000 0.00000 0.00003 0.00004 2.16683 A6 1.99607 0.00001 -0.00002 0.00007 0.00005 1.99612 A7 1.99599 0.00002 -0.00001 0.00012 0.00011 1.99610 A8 2.16677 0.00000 -0.00001 0.00005 0.00004 2.16681 A9 2.12034 -0.00002 0.00002 -0.00018 -0.00015 2.12019 A10 2.15126 0.00000 0.00001 -0.00003 -0.00002 2.15125 A11 2.15472 0.00001 -0.00006 0.00013 0.00007 2.15479 A12 1.97718 -0.00001 0.00005 -0.00010 -0.00005 1.97712 D1 -3.13207 0.00000 0.00003 0.00009 0.00012 -3.13195 D2 -0.00511 0.00001 0.00008 0.00020 0.00029 -0.00482 D3 0.00193 -0.00001 -0.00014 -0.00003 -0.00017 0.00176 D4 3.12889 0.00000 -0.00009 0.00009 0.00000 3.12889 D5 -2.37614 0.00000 -0.00017 -0.00067 -0.00084 -2.37698 D6 0.77890 0.00000 -0.00011 -0.00067 -0.00078 0.77812 D7 0.75176 0.00000 -0.00012 -0.00057 -0.00069 0.75107 D8 -2.37639 0.00000 -0.00006 -0.00056 -0.00062 -2.37701 D9 3.12901 0.00000 -0.00015 0.00007 -0.00008 3.12893 D10 -0.00478 0.00000 0.00004 -0.00011 -0.00007 -0.00485 D11 0.00178 0.00000 -0.00009 0.00007 -0.00001 0.00177 D12 -3.13200 0.00000 0.00010 -0.00011 -0.00001 -3.13201 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001023 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-1.640851D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0937 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2808 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4628 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2551 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4806 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1481 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3666 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.362 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1467 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4867 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.2584 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4563 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.284 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4544 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2926 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1105 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2723 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.1426 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.6278 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0726 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.157 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 179.2791 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -0.2736 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.1021 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -179.4507 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123590 1.503309 0.439328 2 1 0 -2.952509 0.942218 1.347484 3 1 0 -4.126180 1.394214 0.052579 4 6 0 -2.193929 2.261624 -0.142537 5 1 0 -2.405127 2.823074 -1.057120 6 6 0 -0.828376 2.436359 0.375068 7 1 0 -0.466863 3.468408 0.354888 8 6 0 -0.064461 1.439452 0.823046 9 1 0 0.941326 1.582676 1.189844 10 1 0 -0.386018 0.407556 0.849220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081128 0.000000 3 H 1.080122 1.805154 0.000000 4 C 1.333371 2.129892 2.126985 0.000000 5 H 2.120690 3.101510 2.497018 1.093751 0.000000 6 C 2.478450 2.773083 3.473553 1.470776 2.164915 7 H 3.305592 3.680396 4.217140 2.164836 2.483363 8 C 3.083762 2.977096 4.134395 2.478498 3.305775 9 H 4.134381 3.949302 5.196970 3.473619 4.217366 10 H 2.977077 2.668522 3.949296 2.773030 3.680443 6 7 8 9 10 6 C 0.000000 7 H 1.093721 0.000000 8 C 1.333445 2.120793 0.000000 9 H 2.127082 2.497225 1.080121 0.000000 10 H 2.129916 3.101567 1.081154 1.805207 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538453 0.477770 0.102338 2 1 0 1.213364 1.404253 0.554870 3 1 0 2.595809 0.457928 -0.117362 4 6 0 0.719433 -0.543097 -0.152452 5 1 0 1.085132 -1.469871 -0.603723 6 6 0 -0.719401 -0.543164 0.152405 7 1 0 -1.084895 -1.469931 0.603783 8 6 0 -1.538512 0.477746 -0.102296 9 1 0 -2.595853 0.457927 0.117469 10 1 0 -1.213397 1.404160 -0.555012 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5172281 5.5940299 4.6173163 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03432 -0.94202 -0.80282 -0.68313 -0.61422 Alpha occ. eigenvalues -- -0.54481 -0.53675 -0.47187 -0.43498 -0.41330 Alpha occ. eigenvalues -- -0.35902 Alpha virt. eigenvalues -- 0.01946 0.06358 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331136 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846214 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851159 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112731 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858769 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112728 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858771 0.000000 0.000000 0.000000 8 C 0.000000 4.331118 0.000000 0.000000 9 H 0.000000 0.000000 0.851158 0.000000 10 H 0.000000 0.000000 0.000000 0.846217 Mulliken charges: 1 1 C -0.331136 2 H 0.153786 3 H 0.148841 4 C -0.112731 5 H 0.141231 6 C -0.112728 7 H 0.141229 8 C -0.331118 9 H 0.148842 10 H 0.153783 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028508 4 C 0.028500 6 C 0.028501 8 C -0.028493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.061075221405D+01 E-N=-1.143417789467D+02 KE=-1.311236023746D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C4H6|RLJ15|31-Oct-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.1235895866,1.5033089763,0.4393284295|H,-2.952509030 4,0.9422184258,1.3474838995|H,-4.1261796969,1.3942137806,0.0525794139| C,-2.1939287697,2.2616244667,-0.1425373263|H,-2.4051267308,2.823073820 4,-1.0571203342|C,-0.8283761479,2.4363588165,0.3750682103|H,-0.4668630 026,3.468408015,0.3548880236|C,-0.0644607941,1.4394516817,0.823045694| H,0.9413258807,1.5826757986,1.1898435318|H,-0.3860178317,0.4075558483, 0.849220338||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMSD=4.90 0e-009|RMSF=2.039e-005|Dipole=0.00452,0.0482945,-0.0283635|PG=C01 [X(C 4H6)]||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 2 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 10:40:17 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Butadiene minimum.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1235895866,1.5033089763,0.4393284295 H,0,-2.9525090304,0.9422184258,1.3474838995 H,0,-4.1261796969,1.3942137806,0.0525794139 C,0,-2.1939287697,2.2616244667,-0.1425373263 H,0,-2.4051267308,2.8230738204,-1.0571203342 C,0,-0.8283761479,2.4363588165,0.3750682103 H,0,-0.4668630026,3.468408015,0.3548880236 C,0,-0.0644607941,1.4394516817,0.823045694 H,0,0.9413258807,1.5826757986,1.1898435318 H,0,-0.3860178317,0.4075558483,0.849220338 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0937 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0812 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2808 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4628 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2551 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4806 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1481 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3666 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.362 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1467 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4867 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.2584 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.4563 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.284 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.4544 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.2926 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.1105 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.2723 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -136.1426 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 44.6278 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 43.0726 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -136.157 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 179.2791 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) -0.2736 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 0.1021 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -179.4507 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 -3.123590 1.503309 0.439328 2 1 0 -2.952509 0.942218 1.347484 3 1 0 -4.126180 1.394214 0.052579 4 6 0 -2.193929 2.261624 -0.142537 5 1 0 -2.405127 2.823074 -1.057120 6 6 0 -0.828376 2.436359 0.375068 7 1 0 -0.466863 3.468408 0.354888 8 6 0 -0.064461 1.439452 0.823046 9 1 0 0.941326 1.582676 1.189844 10 1 0 -0.386018 0.407556 0.849220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081128 0.000000 3 H 1.080122 1.805154 0.000000 4 C 1.333371 2.129892 2.126985 0.000000 5 H 2.120690 3.101510 2.497018 1.093751 0.000000 6 C 2.478450 2.773083 3.473553 1.470776 2.164915 7 H 3.305592 3.680396 4.217140 2.164836 2.483363 8 C 3.083762 2.977096 4.134395 2.478498 3.305775 9 H 4.134381 3.949302 5.196970 3.473619 4.217366 10 H 2.977077 2.668522 3.949296 2.773030 3.680443 6 7 8 9 10 6 C 0.000000 7 H 1.093721 0.000000 8 C 1.333445 2.120793 0.000000 9 H 2.127082 2.497225 1.080121 0.000000 10 H 2.129916 3.101567 1.081154 1.805207 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538453 0.477770 0.102338 2 1 0 1.213364 1.404253 0.554870 3 1 0 2.595809 0.457928 -0.117362 4 6 0 0.719433 -0.543097 -0.152452 5 1 0 1.085132 -1.469871 -0.603723 6 6 0 -0.719401 -0.543164 0.152405 7 1 0 -1.084895 -1.469931 0.603783 8 6 0 -1.538512 0.477746 -0.102296 9 1 0 -2.595853 0.457927 0.117469 10 1 0 -1.213397 1.404160 -0.555012 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5172281 5.5940299 4.6173163 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6107522141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Butadiene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.464522598832E-01 A.U. after 2 cycles NFock= 1 Conv=0.76D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=8.87D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03432 -0.94202 -0.80282 -0.68313 -0.61422 Alpha occ. eigenvalues -- -0.54481 -0.53675 -0.47187 -0.43498 -0.41330 Alpha occ. eigenvalues -- -0.35902 Alpha virt. eigenvalues -- 0.01946 0.06358 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331136 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846214 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851159 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112731 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858769 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112728 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858771 0.000000 0.000000 0.000000 8 C 0.000000 4.331119 0.000000 0.000000 9 H 0.000000 0.000000 0.851158 0.000000 10 H 0.000000 0.000000 0.000000 0.846217 Mulliken charges: 1 1 C -0.331136 2 H 0.153786 3 H 0.148841 4 C -0.112731 5 H 0.141231 6 C -0.112728 7 H 0.141229 8 C -0.331119 9 H 0.148842 10 H 0.153783 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028508 4 C 0.028500 6 C 0.028501 8 C -0.028493 APT charges: 1 1 C -0.427462 2 H 0.168170 3 H 0.195525 4 C -0.085366 5 H 0.149127 6 C -0.085393 7 H 0.149125 8 C -0.427437 9 H 0.195529 10 H 0.168164 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063767 4 C 0.063761 6 C 0.063733 8 C -0.063744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.061075221405D+01 E-N=-1.143417789487D+02 KE=-1.311236023703D+01 Exact polarizability: 50.201 -0.003 36.597 3.208 0.001 11.235 Approx polarizability: 30.367 -0.002 29.162 1.597 0.001 7.193 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.0301 -4.1047 -0.5046 0.0800 0.1558 1.5086 Low frequencies --- 77.5220 281.9525 431.2573 Diagonal vibrational polarizability: 1.8280471 3.0057073 5.6195664 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 A Frequencies -- 77.5197 281.9525 431.2572 Red. masses -- 1.6805 2.2347 1.3836 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1993 0.7320 7.4272 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.08 0.20 -0.05 -0.02 -0.04 -0.02 0.04 2 1 0.17 -0.18 0.39 0.38 0.11 -0.22 -0.27 0.07 -0.29 3 1 0.04 -0.05 -0.07 0.22 -0.35 0.07 0.04 -0.02 0.49 4 6 -0.02 0.06 -0.11 0.02 0.08 0.08 0.05 -0.07 -0.07 5 1 -0.15 0.17 -0.44 -0.03 -0.04 0.25 0.12 -0.16 0.20 6 6 0.02 0.06 0.11 -0.02 0.08 -0.08 0.05 0.07 -0.07 7 1 0.15 0.17 0.44 0.03 -0.04 -0.25 0.12 0.16 0.20 8 6 -0.07 -0.06 -0.08 -0.20 -0.05 0.02 -0.04 0.02 0.04 9 1 -0.04 -0.05 0.07 -0.22 -0.35 -0.07 0.04 0.02 0.49 10 1 -0.17 -0.18 -0.39 -0.38 0.11 0.22 -0.27 -0.07 -0.29 4 5 6 A A A Frequencies -- 601.7486 675.2036 915.4193 Red. masses -- 1.7105 1.3262 1.5076 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8441 0.5707 5.0022 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.02 0.02 0.02 0.00 0.12 -0.01 -0.03 2 1 0.26 0.24 -0.28 0.15 -0.12 0.36 -0.36 -0.16 0.02 3 1 0.11 -0.38 0.29 -0.08 0.17 -0.52 0.14 0.52 0.16 4 6 -0.09 0.14 -0.02 0.03 -0.02 0.11 0.08 -0.01 -0.02 5 1 0.02 0.12 0.07 0.08 0.01 0.08 -0.02 -0.06 0.03 6 6 -0.09 -0.14 -0.02 -0.03 -0.02 -0.11 -0.08 -0.01 0.02 7 1 0.02 -0.12 0.07 -0.08 0.01 -0.08 0.02 -0.06 -0.03 8 6 0.05 -0.03 0.02 -0.02 0.02 0.00 -0.12 -0.01 0.03 9 1 0.11 0.38 0.29 0.08 0.17 0.52 -0.14 0.52 -0.16 10 1 0.27 -0.24 -0.28 -0.15 -0.12 -0.36 0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.2771 972.8926 1038.6913 Red. masses -- 1.1660 1.3854 1.5462 Frc consts -- 0.6009 0.7726 0.9828 IR Inten -- 28.9668 4.7980 38.7382 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.01 -0.02 0.02 -0.10 0.03 0.04 2 1 -0.15 0.05 -0.22 0.00 -0.10 0.20 0.34 0.20 -0.09 3 1 0.06 0.03 0.23 -0.03 0.02 -0.08 -0.12 -0.42 -0.20 4 6 0.01 -0.02 0.07 -0.05 0.05 -0.11 0.07 -0.08 0.00 5 1 -0.20 0.19 -0.54 0.05 -0.26 0.60 0.19 0.08 -0.20 6 6 0.01 0.02 0.07 0.05 0.05 0.11 0.07 0.08 0.00 7 1 -0.20 -0.19 -0.54 -0.05 -0.26 -0.60 0.19 -0.08 -0.20 8 6 0.01 0.00 -0.03 0.01 -0.02 -0.02 -0.10 -0.03 0.04 9 1 0.06 -0.03 0.23 0.03 0.02 0.08 -0.12 0.42 -0.20 10 1 -0.15 -0.05 -0.22 0.00 -0.10 -0.20 0.34 -0.20 -0.09 10 11 12 A A A Frequencies -- 1045.1696 1046.8615 1136.9031 Red. masses -- 1.3421 1.3380 1.6110 Frc consts -- 0.8638 0.8639 1.2268 IR Inten -- 18.1415 134.7750 0.0662 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.11 -0.03 0.05 -0.10 0.02 0.05 0.02 2 1 -0.09 0.20 -0.47 0.13 -0.17 0.45 0.27 0.12 0.00 3 1 -0.09 0.18 -0.44 0.07 -0.21 0.41 0.04 -0.04 0.01 4 6 0.00 0.01 -0.03 0.01 -0.02 0.03 0.11 -0.06 -0.09 5 1 -0.02 0.00 -0.02 0.02 -0.02 0.04 0.61 0.11 0.00 6 6 0.00 0.01 0.03 0.01 0.02 0.03 -0.11 -0.06 0.09 7 1 0.02 0.00 0.02 0.02 0.02 0.04 -0.61 0.11 0.00 8 6 -0.02 -0.04 -0.11 -0.03 -0.05 -0.10 -0.02 0.05 -0.02 9 1 0.09 0.18 0.43 0.08 0.21 0.42 -0.04 -0.04 -0.01 10 1 0.09 0.19 0.45 0.13 0.18 0.46 -0.27 0.12 0.00 13 14 15 A A A Frequencies -- 1259.3184 1285.9231 1328.6468 Red. masses -- 1.1427 1.3865 1.0873 Frc consts -- 1.0677 1.3508 1.1309 IR Inten -- 0.3134 0.2129 10.9229 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.03 0.02 -0.06 -0.02 -0.02 -0.03 -0.01 2 1 -0.19 -0.12 -0.01 -0.33 -0.16 -0.02 0.46 0.15 -0.04 3 1 0.00 -0.05 -0.02 -0.01 -0.08 -0.03 0.03 0.46 0.18 4 6 -0.04 0.01 0.03 -0.09 0.05 0.03 -0.03 -0.03 0.00 5 1 0.60 0.28 -0.03 0.50 0.29 -0.01 0.14 0.04 -0.02 6 6 -0.04 -0.01 0.03 0.09 0.05 -0.03 -0.03 0.03 0.00 7 1 0.60 -0.28 -0.03 -0.50 0.29 0.01 0.14 -0.04 -0.02 8 6 0.01 0.05 -0.03 -0.02 -0.06 0.02 -0.02 0.03 -0.01 9 1 0.00 0.05 -0.02 0.01 -0.08 0.03 0.03 -0.46 0.18 10 1 -0.19 0.12 -0.01 0.33 -0.16 0.02 0.46 -0.15 -0.04 16 17 18 A A A Frequencies -- 1350.5196 1778.4985 1789.5694 Red. masses -- 1.2725 8.4046 9.0925 Frc consts -- 1.3675 15.6631 17.1566 IR Inten -- 24.4668 2.3396 0.9406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.24 -0.29 -0.07 0.24 0.29 0.08 2 1 0.42 0.12 -0.04 0.11 -0.16 -0.10 -0.11 0.18 0.08 3 1 0.02 0.49 0.20 -0.20 0.03 0.08 0.19 0.01 -0.02 4 6 -0.08 0.00 0.02 0.26 0.33 0.07 -0.38 -0.29 -0.05 5 1 0.09 0.06 0.00 -0.23 0.06 0.10 -0.01 -0.20 -0.09 6 6 0.08 0.00 -0.02 0.27 -0.33 0.07 0.37 -0.28 0.05 7 1 -0.09 0.06 0.00 -0.23 -0.06 0.10 0.01 -0.20 0.09 8 6 0.03 -0.06 0.02 -0.24 0.30 -0.07 -0.24 0.28 -0.07 9 1 -0.02 0.49 -0.20 -0.20 -0.03 0.08 -0.19 0.01 0.02 10 1 -0.42 0.12 0.04 0.11 0.17 -0.10 0.10 0.17 -0.07 19 20 21 A A A Frequencies -- 2721.6035 2723.6348 2746.6307 Red. masses -- 1.0804 1.0833 1.0828 Frc consts -- 4.7148 4.7348 4.8129 IR Inten -- 34.5238 0.0580 73.5435 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 -0.04 0.03 0.02 -0.03 0.02 0.01 2 1 -0.11 0.38 0.18 0.11 -0.39 -0.18 0.05 -0.21 -0.10 3 1 -0.39 -0.02 0.07 0.42 0.02 -0.08 0.29 0.01 -0.05 4 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.04 0.02 5 1 0.13 -0.33 -0.16 -0.12 0.29 0.14 0.19 -0.50 -0.24 6 6 -0.01 -0.02 0.01 0.00 -0.02 0.01 -0.02 -0.04 0.02 7 1 0.13 0.33 -0.16 0.11 0.29 -0.14 0.19 0.50 -0.24 8 6 0.04 0.03 -0.02 0.04 0.03 -0.02 -0.03 -0.02 0.01 9 1 -0.39 0.02 0.07 -0.42 0.02 0.08 0.29 -0.01 -0.05 10 1 -0.11 -0.39 0.18 -0.11 -0.39 0.18 0.05 0.21 -0.10 22 23 24 A A A Frequencies -- 2752.7030 2784.5497 2790.5822 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8454 4.8195 4.8379 IR Inten -- 128.3224 140.9094 74.7431 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.03 -0.03 -0.01 0.03 0.04 0.01 2 1 -0.05 0.20 0.09 -0.15 0.42 0.21 0.15 -0.43 -0.21 3 1 -0.24 -0.01 0.04 0.49 -0.01 -0.10 -0.49 0.01 0.10 4 6 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.20 0.52 0.25 -0.01 0.04 0.02 0.00 -0.02 -0.01 6 6 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.20 0.53 -0.26 -0.01 -0.04 0.02 0.00 -0.02 0.01 8 6 -0.03 -0.02 0.01 -0.03 0.04 -0.01 -0.03 0.03 -0.01 9 1 0.24 -0.01 -0.05 0.49 0.01 -0.10 0.49 0.01 -0.10 10 1 0.05 0.20 -0.09 -0.15 -0.43 0.21 -0.15 -0.42 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 -- 83.87424 322.61915 390.86367 X 0.99998 0.00000 -0.00661 Y 0.00000 1.00000 -0.00001 Z 0.00661 0.00001 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03266 0.26847 0.22160 Rotational constants (GHZ): 21.51723 5.59403 4.61732 Zero-point vibrational energy 206182.8 (Joules/Mol) 49.27888 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.53 405.67 620.48 865.78 971.47 (Kelvin) 1317.08 1345.65 1399.77 1494.44 1503.76 1506.20 1635.75 1811.88 1850.15 1911.62 1943.09 2558.86 2574.79 3915.78 3918.70 3951.78 3960.52 4006.34 4015.02 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083449 Thermal correction to Enthalpy= 0.084393 Thermal correction to Gibbs Free Energy= 0.051309 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097761 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.631 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.207 7.873 Vibration 1 0.599 1.964 3.953 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.855 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.250958D-23 -23.600398 -54.341926 Total V=0 0.332067D+13 12.521226 28.831188 Vib (Bot) 0.436487D-35 -35.360029 -81.419475 Vib (Bot) 1 0.265767D+01 0.424500 0.977448 Vib (Bot) 2 0.681190D+00 -0.166732 -0.383914 Vib (Bot) 3 0.403629D+00 -0.394018 -0.907260 Vib (Bot) 4 0.247697D+00 -0.606080 -1.395550 Vib (V=0) 0.577558D+01 0.761595 1.753638 Vib (V=0) 1 0.320429D+01 0.505732 1.164491 Vib (V=0) 2 0.134500D+01 0.128721 0.296392 Vib (V=0) 3 0.114259D+01 0.057889 0.133294 Vib (V=0) 4 0.105799D+01 0.024482 0.056372 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368145D+05 4.566018 10.513646 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046895 -0.000049542 0.000009702 2 1 -0.000003612 -0.000000417 0.000008085 3 1 -0.000005408 -0.000000940 0.000006888 4 6 0.000037556 0.000044806 -0.000021843 5 1 -0.000008694 -0.000000030 -0.000013555 6 6 0.000013579 -0.000033019 0.000011299 7 1 0.000025918 0.000015515 0.000008021 8 6 -0.000017609 0.000021590 -0.000009523 9 1 -0.000003600 -0.000003842 -0.000003040 10 1 0.000008764 0.000005879 0.000003968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049542 RMS 0.000020387 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078700 RMS 0.000017519 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 --- 0.00092 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11245 0.13355 0.14010 Eigenvalues --- 0.26894 0.26927 0.27511 0.27648 0.28096 Eigenvalues --- 0.28164 0.42691 0.77726 0.78889 Angle between quadratic step and forces= 79.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045749 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04304 0.00001 0.00000 0.00002 0.00002 2.04305 R2 2.04113 0.00000 0.00000 -0.00001 -0.00001 2.04113 R3 2.51971 0.00008 0.00000 0.00011 0.00011 2.51982 R4 2.06689 0.00001 0.00000 0.00003 0.00003 2.06692 R5 2.77936 0.00003 0.00000 0.00002 0.00002 2.77938 R6 2.06683 0.00002 0.00000 0.00009 0.00009 2.06692 R7 2.51984 -0.00003 0.00000 -0.00003 -0.00003 2.51982 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04308 -0.00001 0.00000 -0.00003 -0.00003 2.04305 A1 1.97712 -0.00001 0.00000 -0.00005 -0.00005 1.97708 A2 2.15483 0.00000 0.00000 -0.00001 -0.00001 2.15483 A3 2.15121 0.00001 0.00000 0.00005 0.00005 2.15126 A4 2.12024 -0.00001 0.00000 -0.00010 -0.00010 2.12013 A5 2.16679 0.00000 0.00000 0.00000 0.00000 2.16680 A6 1.99607 0.00001 0.00000 0.00010 0.00010 1.99617 A7 1.99599 0.00002 0.00000 0.00018 0.00018 1.99617 A8 2.16677 0.00000 0.00000 0.00003 0.00003 2.16680 A9 2.12034 -0.00002 0.00000 -0.00021 -0.00021 2.12013 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.15472 0.00001 0.00000 0.00011 0.00011 2.15483 A12 1.97718 -0.00001 0.00000 -0.00010 -0.00010 1.97708 D1 -3.13207 0.00000 0.00000 0.00004 0.00004 -3.13203 D2 -0.00511 0.00001 0.00000 0.00027 0.00027 -0.00484 D3 0.00193 -0.00001 0.00000 -0.00019 -0.00019 0.00174 D4 3.12889 0.00000 0.00000 0.00004 0.00004 3.12893 D5 -2.37614 0.00000 0.00000 -0.00096 -0.00096 -2.37710 D6 0.77890 0.00000 0.00000 -0.00092 -0.00092 0.77798 D7 0.75176 0.00000 0.00000 -0.00075 -0.00075 0.75101 D8 -2.37639 0.00000 0.00000 -0.00071 -0.00071 -2.37710 D9 3.12901 0.00000 0.00000 -0.00008 -0.00008 3.12893 D10 -0.00478 0.00000 0.00000 -0.00006 -0.00006 -0.00484 D11 0.00178 0.00000 0.00000 -0.00004 -0.00004 0.00174 D12 -3.13200 0.00000 0.00000 -0.00003 -0.00003 -3.13203 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001187 0.001800 YES RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-1.571582D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0937 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2808 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4628 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2551 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4806 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1481 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3666 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.362 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1467 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4867 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.2584 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4563 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.284 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4544 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2926 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1105 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2723 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.1426 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.6278 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0726 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.157 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 179.2791 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -0.2736 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.1021 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -179.4507 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C4H6|RLJ15|31-Oct-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.1235895866,1.5033089763,0.4393284295|H,-2.9525 090304,0.9422184258,1.3474838995|H,-4.1261796969,1.3942137806,0.052579 4139|C,-2.1939287697,2.2616244667,-0.1425373263|H,-2.4051267308,2.8230 738204,-1.0571203342|C,-0.8283761479,2.4363588165,0.3750682103|H,-0.46 68630026,3.468408015,0.3548880236|C,-0.0644607941,1.4394516817,0.82304 5694|H,0.9413258807,1.5826757986,1.1898435318|H,-0.3860178317,0.407555 8483,0.849220338||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMSD =7.647e-010|RMSF=2.039e-005|ZeroPoint=0.0785309|Thermal=0.0834486|Dipo le=0.00452,0.0482945,-0.0283635|DipoleDeriv=-0.5095391,0.0077327,-0.02 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OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 10:40:54 2017.