Entering Link 1 = C:\G09W\l1.exe PID= 232. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Feb-2013 ****************************************** %mem=2GB %chk=\\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Week 2\cisbutadie ne1.chk -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 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=700000,71=1/1,2,3; 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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=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=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- cis-Butadiene1 -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.26431 -0.80927 1.35033 C -0.45231 -0.25131 0.38432 H -0.19228 -1.30883 2.21529 H -1.55058 -0.2513 0.38433 H 0.00428 0.24824 -0.48064 C 1.80431 -0.80927 1.35033 C 2.52094 -0.25131 0.38432 H 2.26091 -1.30887 2.21527 H 3.6192 -0.25133 0.38431 H 2.06434 0.24828 -0.48061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.0983 estimate D2E/DX2 ! ! R5 R(2,5) 1.0983 estimate D2E/DX2 ! ! R6 R(6,7) 1.3259 estimate D2E/DX2 ! ! R7 R(6,8) 1.0983 estimate D2E/DX2 ! ! R8 R(7,9) 1.0983 estimate D2E/DX2 ! ! R9 R(7,10) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.718 estimate D2E/DX2 ! ! A2 A(2,1,6) 122.7159 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,4) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A6 A(4,2,5) 114.5661 estimate D2E/DX2 ! ! A7 A(1,6,7) 122.7159 estimate D2E/DX2 ! ! A8 A(1,6,8) 114.5661 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.718 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.7159 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.718 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0002 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.9998 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -179.9988 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 0.0016 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -179.9987 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -179.9987 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0025 estimate D2E/DX2 ! ! D9 D(1,6,7,9) -179.9988 estimate D2E/DX2 ! ! D10 D(1,6,7,10) 0.0016 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -0.0002 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.9998 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 0.264312 -0.809270 1.350334 2 6 0 -0.452312 -0.251314 0.384316 3 1 0 -0.192283 -1.308827 2.215288 4 1 0 -1.550578 -0.251298 0.384326 5 1 0 0.004283 0.248240 -0.480640 6 6 0 1.804312 -0.809270 1.350334 7 6 0 2.520936 -0.251314 0.384316 8 1 0 2.260907 -1.308865 2.215266 9 1 0 3.619202 -0.251331 0.384307 10 1 0 2.064341 0.248285 -0.480614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098263 2.130353 0.000000 4 H 2.130336 1.098267 2.513117 0.000000 5 H 2.130353 1.098263 3.119474 1.848052 0.000000 6 C 1.540000 2.517311 2.232508 3.535505 2.776850 7 C 2.517311 2.973247 3.439817 4.071514 2.707627 8 H 2.232508 3.439817 2.453189 4.358693 3.845105 9 H 3.535505 4.071514 4.358693 5.169781 3.750379 10 H 2.776850 2.707627 3.845105 3.750379 2.060058 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.770000 0.594972 2 6 0 0.000000 1.486624 -0.520601 3 1 0 0.000022 1.226595 1.593823 4 1 0 0.000019 2.584890 -0.520601 5 1 0 -0.000026 1.030029 -1.519452 6 6 0 0.000000 -0.770000 0.594972 7 6 0 0.000000 -1.486624 -0.520601 8 1 0 -0.000022 -1.226595 1.593823 9 1 0 -0.000019 -2.584890 -0.520601 10 1 0 0.000026 -1.030029 -1.519452 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9706370 5.8826683 4.5441243 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.7850561682 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=2.67D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.549939908762E-01 A.U. after 11 cycles Convg = 0.2417D-08 -V/T = 1.0041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.31164 -1.12908 -0.87259 -0.70659 -0.61536 Alpha occ. eigenvalues -- -0.54901 -0.51610 -0.45359 -0.43346 -0.43008 Alpha occ. eigenvalues -- -0.35129 Alpha virt. eigenvalues -- 0.02473 0.08090 0.13430 0.14667 0.15680 Alpha virt. eigenvalues -- 0.17012 0.18636 0.19262 0.20708 0.20765 Alpha virt. eigenvalues -- 0.22079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136896 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.214415 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.874628 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.886551 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.887510 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136896 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 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 C 4.214415 0.000000 0.000000 0.000000 8 H 0.000000 0.874628 0.000000 0.000000 9 H 0.000000 0.000000 0.886551 0.000000 10 H 0.000000 0.000000 0.000000 0.887510 Mulliken atomic charges: 1 1 C -0.136896 2 C -0.214415 3 H 0.125372 4 H 0.113449 5 H 0.112490 6 C -0.136896 7 C -0.214415 8 H 0.125372 9 H 0.113449 10 H 0.112490 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011524 2 C 0.011524 6 C -0.011524 7 C 0.011524 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0117 Tot= 0.0117 N-N= 6.978505616822D+01 E-N=-1.113553039067D+02 KE=-1.336720959188D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064034110 -0.002074600 0.003597433 2 6 -0.003765015 0.002333968 -0.004042748 3 1 0.001385312 -0.000197677 0.000341438 4 1 0.000196586 -0.000367360 0.000635432 5 1 -0.001051403 0.000307034 -0.000530766 6 6 -0.064034110 -0.002079423 0.003594647 7 6 0.003765015 0.002335549 -0.004041835 8 1 -0.001385312 -0.000196974 0.000341844 9 1 -0.000196586 -0.000366842 0.000635731 10 1 0.001051403 0.000306325 -0.000531176 ------------------------------------------------------------------- Cartesian Forces: Max 0.064034110 RMS 0.016648749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060799589 RMS 0.010888435 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 0.01763 0.01763 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.33875 0.60481 0.60481 RFO step: Lambda=-1.31405186D-02 EMin= 2.36824160D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05033298 RMS(Int)= 0.00088681 Iteration 2 RMS(Cart)= 0.00140089 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.11D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00632 0.00000 0.01023 0.01023 2.51585 R2 2.07542 -0.00022 0.00000 -0.00062 -0.00062 2.07480 R3 2.91018 -0.06080 0.00000 -0.20380 -0.20380 2.70638 R4 2.07542 -0.00020 0.00000 -0.00056 -0.00056 2.07486 R5 2.07542 0.00012 0.00000 0.00034 0.00034 2.07576 R6 2.50562 0.00632 0.00000 0.01023 0.01023 2.51585 R7 2.07542 -0.00022 0.00000 -0.00062 -0.00062 2.07480 R8 2.07542 -0.00020 0.00000 -0.00056 -0.00056 2.07486 R9 2.07542 0.00012 0.00000 0.00034 0.00034 2.07576 A1 2.14183 -0.00155 0.00000 -0.00447 -0.00447 2.13736 A2 2.14180 0.00606 0.00000 0.02601 0.02601 2.16781 A3 1.99956 -0.00451 0.00000 -0.02154 -0.02154 1.97802 A4 2.14180 -0.00185 0.00000 -0.01070 -0.01070 2.13109 A5 2.14183 0.00218 0.00000 0.01261 0.01261 2.15444 A6 1.99956 -0.00033 0.00000 -0.00191 -0.00191 1.99765 A7 2.14180 0.00606 0.00000 0.02601 0.02601 2.16781 A8 1.99956 -0.00451 0.00000 -0.02154 -0.02154 1.97802 A9 2.14183 -0.00155 0.00000 -0.00447 -0.00447 2.13736 A10 2.14180 -0.00185 0.00000 -0.01070 -0.01070 2.13109 A11 2.14183 0.00218 0.00000 0.01261 0.01261 2.15444 A12 1.99956 -0.00033 0.00000 -0.00191 -0.00191 1.99765 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D3 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D5 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D6 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D7 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D8 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D9 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D10 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.060800 0.000450 NO RMS Force 0.010888 0.000300 NO Maximum Displacement 0.142997 0.001800 NO RMS Displacement 0.051152 0.001200 NO Predicted change in Energy=-6.863428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318235 -0.801645 1.337147 2 6 0 -0.430202 -0.250966 0.383714 3 1 0 -0.116612 -1.305861 2.210153 4 1 0 -1.527433 -0.271111 0.418620 5 1 0 -0.012446 0.257119 -0.496007 6 6 0 1.750389 -0.801657 1.337140 7 6 0 2.498826 -0.250967 0.383713 8 1 0 2.185236 -1.305900 2.210131 9 1 0 3.596057 -0.271136 0.418606 10 1 0 2.081070 0.257158 -0.495984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331331 0.000000 3 H 1.097937 2.132375 0.000000 4 H 2.128767 1.097971 2.504140 0.000000 5 H 2.142612 1.098444 3.126829 1.846823 0.000000 6 C 1.432154 2.442798 2.121807 3.445182 2.754818 7 C 2.442798 2.929028 3.359940 4.026461 2.708975 8 H 2.121807 3.359940 2.301847 4.250201 3.820473 9 H 3.445182 4.026461 4.250201 5.123490 3.759902 10 H 2.754818 2.708975 3.820473 3.759902 2.093516 6 7 8 9 10 6 C 0.000000 7 C 1.331331 0.000000 8 H 1.097937 2.132375 0.000000 9 H 2.128767 1.097971 2.504140 0.000000 10 H 2.142612 1.098444 3.126829 1.846823 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000004 0.716077 0.585050 2 6 0 -0.000004 1.464514 -0.515987 3 1 0 0.000018 1.150924 1.593203 4 1 0 0.000005 2.561745 -0.475685 5 1 0 -0.000026 1.046758 -1.531891 6 6 0 -0.000004 -0.716077 0.585050 7 6 0 0.000004 -1.464514 -0.515987 8 1 0 -0.000018 -1.150924 1.593203 9 1 0 -0.000005 -2.561745 -0.475685 10 1 0 0.000026 -1.046758 -1.531891 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3007224 6.1715926 4.7327855 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.3492077310 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=6.02D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.500096902539E-01 A.U. after 10 cycles Convg = 0.9925D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010628478 -0.000116770 0.000202801 2 6 -0.009770136 0.001814116 -0.003141628 3 1 -0.006561314 -0.001321395 0.002288252 4 1 -0.000217705 -0.000117196 0.000202942 5 1 -0.000203310 -0.000258386 0.000447845 6 6 0.010628478 -0.000117316 0.000202486 7 6 0.009770136 0.001814768 -0.003141251 8 1 0.006561314 -0.001321786 0.002288027 9 1 0.000217705 -0.000117226 0.000202925 10 1 0.000203310 -0.000258808 0.000447601 ------------------------------------------------------------------- Cartesian Forces: Max 0.010628478 RMS 0.004258949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027380943 RMS 0.006142657 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= -4.98D-03 DEPred=-6.86D-03 R= 7.26D-01 SS= 1.41D+00 RLast= 2.11D-01 DXNew= 5.0454D-01 6.3371D-01 Trust test= 7.26D-01 RLast= 2.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01772 0.01772 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.15637 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16130 0.19718 0.22000 Eigenvalues --- 0.33302 0.33874 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.46342 0.60481 0.61753 RFO step: Lambda=-1.60491162D-03 EMin= 2.36824160D-03 Quartic linear search produced a step of -0.22130. Iteration 1 RMS(Cart)= 0.05945987 RMS(Int)= 0.00066412 Iteration 2 RMS(Cart)= 0.00079076 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 2.89D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51585 0.00811 -0.00226 0.01423 0.01196 2.52781 R2 2.07480 0.00502 0.00014 0.01124 0.01138 2.08618 R3 2.70638 0.02738 0.04510 -0.01061 0.03449 2.74087 R4 2.07486 0.00023 0.00012 0.00029 0.00042 2.07528 R5 2.07576 -0.00056 -0.00008 -0.00113 -0.00121 2.07455 R6 2.51585 0.00811 -0.00226 0.01423 0.01196 2.52781 R7 2.07480 0.00502 0.00014 0.01124 0.01138 2.08618 R8 2.07486 0.00023 0.00012 0.00029 0.00042 2.07528 R9 2.07576 -0.00056 -0.00008 -0.00113 -0.00121 2.07455 A1 2.13736 -0.00931 0.00099 -0.04105 -0.04006 2.09730 A2 2.16781 0.00828 -0.00576 0.04055 0.03479 2.20260 A3 1.97802 0.00102 0.00477 0.00050 0.00527 1.98328 A4 2.13109 -0.00031 0.00237 -0.00662 -0.00425 2.12685 A5 2.15444 0.00014 -0.00279 0.00675 0.00396 2.15840 A6 1.99765 0.00016 0.00042 -0.00013 0.00029 1.99794 A7 2.16781 0.00828 -0.00576 0.04055 0.03479 2.20260 A8 1.97802 0.00102 0.00477 0.00050 0.00527 1.98328 A9 2.13736 -0.00931 0.00099 -0.04105 -0.04006 2.09730 A10 2.13109 -0.00031 0.00237 -0.00662 -0.00425 2.12685 A11 2.15444 0.00014 -0.00279 0.00675 0.00396 2.15840 A12 1.99765 0.00016 0.00042 -0.00013 0.00029 1.99794 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 -3.14158 0.00000 0.00000 0.00001 0.00000 -3.14158 D3 -3.14159 0.00000 0.00000 -0.00003 -0.00002 3.14157 D4 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D5 0.00002 0.00000 -0.00001 0.00005 0.00005 0.00007 D6 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D7 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D8 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 D9 -3.14159 0.00000 0.00000 -0.00003 -0.00002 3.14157 D10 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D12 -3.14158 0.00000 0.00000 0.00001 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.027381 0.000450 NO RMS Force 0.006143 0.000300 NO Maximum Displacement 0.171209 0.001800 NO RMS Displacement 0.059448 0.001200 NO Predicted change in Energy=-1.349694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309110 -0.792036 1.320531 2 6 0 -0.480913 -0.252167 0.385788 3 1 0 -0.133455 -1.297858 2.196318 4 1 0 -1.575954 -0.293724 0.457764 5 1 0 -0.103046 0.263327 -0.506769 6 6 0 1.759514 -0.792066 1.320513 7 6 0 2.549537 -0.252164 0.385790 8 1 0 2.202079 -1.297914 2.196285 9 1 0 3.644578 -0.293742 0.457753 10 1 0 2.171670 0.263379 -0.506740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337661 0.000000 3 H 1.103957 2.119484 0.000000 4 H 2.132169 1.098191 2.472177 0.000000 5 H 2.150044 1.097805 3.121683 1.846642 0.000000 6 C 1.450405 2.486909 2.146204 3.481096 2.814596 7 C 2.486909 3.030449 3.401460 4.126328 2.845802 8 H 2.146204 3.401460 2.335533 4.278362 3.880410 9 H 3.481096 4.126328 4.278362 5.220532 3.909644 10 H 2.814596 2.845802 3.880410 3.909644 2.274716 6 7 8 9 10 6 C 0.000000 7 C 1.337661 0.000000 8 H 1.103957 2.119484 0.000000 9 H 2.132169 1.098191 2.472177 0.000000 10 H 2.150044 1.097805 3.121683 1.846642 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000012 0.725202 0.571454 2 6 0 -0.000012 1.515225 -0.507991 3 1 0 0.000024 1.167767 1.582819 4 1 0 -0.000008 2.610266 -0.424880 5 1 0 -0.000038 1.137358 -1.538716 6 6 0 -0.000012 -0.725202 0.571454 7 6 0 0.000012 -1.515225 -0.507991 8 1 0 -0.000024 -1.167767 1.582819 9 1 0 0.000008 -2.610266 -0.424880 10 1 0 0.000038 -1.137358 -1.538716 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8780348 5.8214333 4.5521539 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9103771122 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=8.65D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.489208843593E-01 A.U. after 10 cycles Convg = 0.4767D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241432 0.002296546 -0.003983143 2 6 0.002179844 -0.001512882 0.002620550 3 1 -0.001729783 -0.000169660 0.000295574 4 1 0.000235886 -0.000233343 0.000404492 5 1 0.001057963 -0.000382163 0.000661659 6 6 0.000241432 0.002302619 -0.003979635 7 6 -0.002179844 -0.001513936 0.002619941 8 1 0.001729783 -0.000171247 0.000294657 9 1 -0.000235886 -0.000233770 0.000404245 10 1 -0.001057963 -0.000382163 0.000661659 ------------------------------------------------------------------- Cartesian Forces: Max 0.003983143 RMS 0.001636883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005486787 RMS 0.001745633 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.09D-03 DEPred=-1.35D-03 R= 8.07D-01 SS= 1.41D+00 RLast= 8.66D-02 DXNew= 8.4853D-01 2.5966D-01 Trust test= 8.07D-01 RLast= 8.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01735 0.01735 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.12671 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16189 0.22000 0.22024 Eigenvalues --- 0.33013 0.33874 0.33875 0.33875 0.33875 Eigenvalues --- 0.33881 0.48232 0.60481 0.76686 RFO step: Lambda=-1.99544559D-04 EMin= 2.36824159D-03 Quartic linear search produced a step of -0.11608. Iteration 1 RMS(Cart)= 0.01707506 RMS(Int)= 0.00008549 Iteration 2 RMS(Cart)= 0.00010073 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 2.52D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52781 -0.00549 -0.00139 -0.00551 -0.00690 2.52092 R2 2.08618 0.00101 -0.00132 0.00442 0.00310 2.08927 R3 2.74087 -0.00150 -0.00400 0.00426 0.00025 2.74112 R4 2.07528 -0.00020 -0.00005 -0.00041 -0.00046 2.07482 R5 2.07455 -0.00035 0.00014 -0.00108 -0.00094 2.07361 R6 2.52781 -0.00549 -0.00139 -0.00551 -0.00690 2.52092 R7 2.08618 0.00101 -0.00132 0.00442 0.00310 2.08927 R8 2.07528 -0.00020 -0.00005 -0.00041 -0.00046 2.07482 R9 2.07455 -0.00035 0.00014 -0.00108 -0.00094 2.07361 A1 2.09730 -0.00023 0.00465 -0.00938 -0.00473 2.09257 A2 2.20260 -0.00256 -0.00404 -0.00439 -0.00843 2.19417 A3 1.98328 0.00279 -0.00061 0.01377 0.01316 1.99645 A4 2.12685 0.00020 0.00049 0.00060 0.00110 2.12794 A5 2.15840 -0.00140 -0.00046 -0.00693 -0.00739 2.15101 A6 1.99794 0.00120 -0.00003 0.00633 0.00629 2.00423 A7 2.20260 -0.00256 -0.00404 -0.00439 -0.00843 2.19417 A8 1.98328 0.00279 -0.00061 0.01377 0.01316 1.99645 A9 2.09730 -0.00023 0.00465 -0.00938 -0.00473 2.09257 A10 2.12685 0.00020 0.00049 0.00060 0.00110 2.12794 A11 2.15840 -0.00140 -0.00046 -0.00693 -0.00739 2.15101 A12 1.99794 0.00120 -0.00003 0.00633 0.00629 2.00423 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 -3.14158 0.00000 0.00000 -0.00002 -0.00003 3.14158 D3 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D4 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D5 0.00007 0.00000 -0.00001 -0.00007 -0.00007 0.00000 D6 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D7 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D8 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D9 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D10 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D11 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D12 -3.14158 0.00000 0.00000 -0.00002 -0.00003 3.14158 Item Value Threshold Converged? Maximum Force 0.005487 0.000450 NO RMS Force 0.001746 0.000300 NO Maximum Displacement 0.051544 0.001800 NO RMS Displacement 0.017070 0.001200 NO Predicted change in Energy=-1.183776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309043 -0.793980 1.323862 2 6 0 -0.469720 -0.252264 0.385959 3 1 0 -0.147472 -1.297589 2.195823 4 1 0 -1.565260 -0.288592 0.448882 5 1 0 -0.075770 0.259961 -0.500899 6 6 0 1.759581 -0.793980 1.323862 7 6 0 2.538344 -0.252263 0.385960 8 1 0 2.216096 -1.297621 2.195805 9 1 0 3.633884 -0.288613 0.448870 10 1 0 2.144394 0.259976 -0.500891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334012 0.000000 3 H 1.105597 2.114747 0.000000 4 H 2.129324 1.097947 2.465766 0.000000 5 H 2.142108 1.097310 3.115030 1.849750 0.000000 6 C 1.450539 2.478488 2.156569 3.474993 2.794469 7 C 2.478488 3.008063 3.403222 4.104247 2.807576 8 H 2.156569 3.403222 2.363568 4.285853 3.866642 9 H 3.474993 4.104247 4.285853 5.199144 3.868401 10 H 2.794469 2.807576 3.866642 3.868401 2.220164 6 7 8 9 10 6 C 0.000000 7 C 1.334012 0.000000 8 H 1.105597 2.114747 0.000000 9 H 2.129324 1.097947 2.465766 0.000000 10 H 2.142108 1.097310 3.115030 1.849750 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.725269 0.573960 2 6 0 0.000000 1.504032 -0.509146 3 1 0 0.000019 1.181784 1.580905 4 1 0 0.000014 2.599572 -0.436489 5 1 0 -0.000008 1.110082 -1.533300 6 6 0 0.000000 -0.725269 0.573960 7 6 0 0.000000 -1.504032 -0.509146 8 1 0 -0.000019 -1.181784 1.580905 9 1 0 -0.000014 -2.599572 -0.436489 10 1 0 0.000008 -1.110082 -1.533300 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8169512 5.8877765 4.5896576 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0041439237 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=1.58D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488022412670E-01 A.U. after 9 cycles Convg = 0.7145D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001526787 -0.000603524 0.001049390 2 6 -0.000993647 0.000438623 -0.000759094 3 1 -0.000043732 0.000111958 -0.000195116 4 1 0.000052640 -0.000035101 0.000060101 5 1 0.000255287 0.000089099 -0.000154673 6 6 -0.001526787 -0.000607402 0.001047150 7 6 0.000993647 0.000438348 -0.000759252 8 1 0.000043732 0.000113064 -0.000194477 9 1 -0.000052640 -0.000034520 0.000060437 10 1 -0.000255287 0.000089455 -0.000154467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526787 RMS 0.000616963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001200535 RMS 0.000354328 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.19D-04 DEPred=-1.18D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 2.90D-02 DXNew= 8.4853D-01 8.6995D-02 Trust test= 1.00D+00 RLast= 2.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01723 0.01723 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11814 0.15751 0.16000 Eigenvalues --- 0.16000 0.16000 0.16033 0.20015 0.22000 Eigenvalues --- 0.32903 0.33866 0.33875 0.33875 0.33875 Eigenvalues --- 0.34016 0.53663 0.60481 0.82683 RFO step: Lambda=-9.29214619D-06 EMin= 2.36824143D-03 Quartic linear search produced a step of -0.00705. Iteration 1 RMS(Cart)= 0.00219545 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.46D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52092 0.00120 0.00005 0.00180 0.00185 2.52277 R2 2.08927 -0.00019 -0.00002 -0.00015 -0.00017 2.08911 R3 2.74112 -0.00080 0.00000 -0.00205 -0.00205 2.73907 R4 2.07482 -0.00005 0.00000 -0.00016 -0.00016 2.07466 R5 2.07361 0.00026 0.00001 0.00068 0.00069 2.07430 R6 2.52092 0.00120 0.00005 0.00180 0.00185 2.52277 R7 2.08927 -0.00019 -0.00002 -0.00015 -0.00017 2.08911 R8 2.07482 -0.00005 0.00000 -0.00016 -0.00016 2.07466 R9 2.07361 0.00026 0.00001 0.00068 0.00069 2.07430 A1 2.09257 -0.00001 0.00003 -0.00133 -0.00130 2.09128 A2 2.19417 -0.00026 0.00006 -0.00101 -0.00095 2.19321 A3 1.99645 0.00027 -0.00009 0.00234 0.00225 1.99870 A4 2.12794 0.00002 -0.00001 0.00011 0.00010 2.12805 A5 2.15101 -0.00019 0.00005 -0.00155 -0.00149 2.14952 A6 2.00423 0.00017 -0.00004 0.00144 0.00139 2.00562 A7 2.19417 -0.00026 0.00006 -0.00101 -0.00095 2.19321 A8 1.99645 0.00027 -0.00009 0.00234 0.00225 1.99870 A9 2.09257 -0.00001 0.00003 -0.00133 -0.00130 2.09128 A10 2.12794 0.00002 -0.00001 0.00011 0.00010 2.12805 A11 2.15101 -0.00019 0.00005 -0.00155 -0.00149 2.14952 A12 2.00423 0.00017 -0.00004 0.00144 0.00139 2.00562 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D3 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 D6 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D7 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D9 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 Item Value Threshold Converged? Maximum Force 0.001201 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.006877 0.001800 NO RMS Displacement 0.002196 0.001200 NO Predicted change in Energy=-4.648451D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309584 -0.794598 1.324951 2 6 0 -0.468717 -0.252115 0.385714 3 1 0 -0.149159 -1.297664 2.195943 4 1 0 -1.564251 -0.287871 0.447626 5 1 0 -0.072131 0.259789 -0.500603 6 6 0 1.759040 -0.794614 1.324942 7 6 0 2.537341 -0.252125 0.385709 8 1 0 2.217783 -1.297687 2.195930 9 1 0 3.632875 -0.287886 0.447617 10 1 0 2.140755 0.259806 -0.500594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334993 0.000000 3 H 1.105508 2.114762 0.000000 4 H 2.130195 1.097864 2.465518 0.000000 5 H 2.142449 1.097673 3.114957 1.850809 0.000000 6 C 1.449455 2.477772 2.157064 3.474296 2.792412 7 C 2.477772 3.006058 3.404025 4.102215 2.803025 8 H 2.157064 3.404025 2.366943 4.287199 3.865324 9 H 3.474296 4.102215 4.287199 5.197126 3.863436 10 H 2.792412 2.803025 3.865324 3.863436 2.212886 6 7 8 9 10 6 C 0.000000 7 C 1.334993 0.000000 8 H 1.105508 2.114762 0.000000 9 H 2.130195 1.097864 2.465518 0.000000 10 H 2.142449 1.097673 3.114957 1.850809 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000004 0.724728 0.574890 2 6 0 -0.000004 1.503029 -0.509754 3 1 0 0.000006 1.183471 1.580724 4 1 0 -0.000008 2.598563 -0.438260 5 1 0 -0.000017 1.106443 -1.533280 6 6 0 -0.000004 -0.724728 0.574890 7 6 0 0.000004 -1.503029 -0.509754 8 1 0 -0.000006 -1.183471 1.580724 9 1 0 0.000008 -2.598563 -0.438260 10 1 0 0.000017 -1.106443 -1.533280 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7807768 5.8953317 4.5924829 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0065034935 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=1.11D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487973411549E-01 A.U. after 8 cycles Convg = 0.8511D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053866 -0.000101137 0.000172183 2 6 -0.000149089 0.000063377 -0.000110685 3 1 0.000067122 0.000072721 -0.000124965 4 1 0.000092588 -0.000019372 0.000034254 5 1 0.000030139 -0.000016315 0.000028794 6 6 0.000053866 -0.000098607 0.000173644 7 6 0.000149089 0.000064206 -0.000110206 8 1 -0.000067122 0.000071906 -0.000125435 9 1 -0.000092588 -0.000019991 0.000033896 10 1 -0.000030139 -0.000016788 0.000028520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173644 RMS 0.000088997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000159401 RMS 0.000051060 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.90D-06 DEPred=-4.65D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 5.98D-03 DXNew= 8.4853D-01 1.7948D-02 Trust test= 1.05D+00 RLast= 5.98D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01720 0.01720 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11773 0.15376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16188 0.19797 0.22000 Eigenvalues --- 0.33511 0.33652 0.33875 0.33875 0.33875 Eigenvalues --- 0.34674 0.53232 0.60481 0.81843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.58899695D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05679 -0.05679 Iteration 1 RMS(Cart)= 0.00025382 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.51D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52277 0.00006 0.00011 0.00002 0.00013 2.52290 R2 2.08911 -0.00016 -0.00001 -0.00049 -0.00050 2.08861 R3 2.73907 0.00001 -0.00012 0.00016 0.00004 2.73911 R4 2.07466 -0.00009 -0.00001 -0.00028 -0.00028 2.07438 R5 2.07430 -0.00002 0.00004 -0.00009 -0.00005 2.07425 R6 2.52277 0.00006 0.00011 0.00002 0.00013 2.52290 R7 2.08911 -0.00016 -0.00001 -0.00049 -0.00050 2.08861 R8 2.07466 -0.00009 -0.00001 -0.00028 -0.00028 2.07438 R9 2.07430 -0.00002 0.00004 -0.00009 -0.00005 2.07425 A1 2.09128 0.00001 -0.00007 0.00007 0.00000 2.09128 A2 2.19321 -0.00001 -0.00005 -0.00006 -0.00012 2.19310 A3 1.99870 0.00000 0.00013 -0.00001 0.00012 1.99881 A4 2.12805 -0.00003 0.00001 -0.00022 -0.00022 2.12783 A5 2.14952 -0.00002 -0.00008 -0.00014 -0.00022 2.14929 A6 2.00562 0.00006 0.00008 0.00036 0.00044 2.00606 A7 2.19321 -0.00001 -0.00005 -0.00006 -0.00012 2.19310 A8 1.99870 0.00000 0.00013 -0.00001 0.00012 1.99881 A9 2.09128 0.00001 -0.00007 0.00007 0.00000 2.09128 A10 2.12805 -0.00003 0.00001 -0.00022 -0.00022 2.12783 A11 2.14952 -0.00002 -0.00008 -0.00014 -0.00022 2.14929 A12 2.00562 0.00006 0.00008 0.00036 0.00044 2.00606 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D3 3.14158 0.00000 0.00000 0.00003 0.00002 -3.14158 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 D6 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D7 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D8 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D9 3.14158 0.00000 0.00000 0.00003 0.00002 -3.14158 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000783 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-1.540844D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.335 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1055 -DE/DX = -0.0002 ! ! R3 R(1,6) 1.4495 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0979 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.0977 -DE/DX = 0.0 ! ! R6 R(6,7) 1.335 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.1055 -DE/DX = -0.0002 ! ! R8 R(7,9) 1.0979 -DE/DX = -0.0001 ! ! R9 R(7,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.8212 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.6618 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.5169 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.928 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.1583 -DE/DX = 0.0 ! ! A6 A(4,2,5) 114.9137 -DE/DX = 0.0001 ! ! A7 A(1,6,7) 125.6618 -DE/DX = 0.0 ! ! A8 A(1,6,8) 114.5169 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8212 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.928 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.1583 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9137 -DE/DX = 0.0001 ! ! D1 D(3,1,2,4) 0.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 180.0007 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -180.0007 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0014 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -179.9994 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -179.9994 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -0.0002 -DE/DX = 0.0 ! ! D9 D(1,6,7,9) -180.0007 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) -0.0002 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0001 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 180.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309584 -0.794598 1.324951 2 6 0 -0.468717 -0.252115 0.385714 3 1 0 -0.149159 -1.297664 2.195943 4 1 0 -1.564251 -0.287871 0.447626 5 1 0 -0.072131 0.259789 -0.500603 6 6 0 1.759040 -0.794614 1.324942 7 6 0 2.537341 -0.252125 0.385709 8 1 0 2.217783 -1.297687 2.195930 9 1 0 3.632875 -0.287886 0.447617 10 1 0 2.140755 0.259806 -0.500594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334993 0.000000 3 H 1.105508 2.114762 0.000000 4 H 2.130195 1.097864 2.465518 0.000000 5 H 2.142449 1.097673 3.114957 1.850809 0.000000 6 C 1.449455 2.477772 2.157064 3.474296 2.792412 7 C 2.477772 3.006058 3.404025 4.102215 2.803025 8 H 2.157064 3.404025 2.366943 4.287199 3.865324 9 H 3.474296 4.102215 4.287199 5.197126 3.863436 10 H 2.792412 2.803025 3.865324 3.863436 2.212886 6 7 8 9 10 6 C 0.000000 7 C 1.334993 0.000000 8 H 1.105508 2.114762 0.000000 9 H 2.130195 1.097864 2.465518 0.000000 10 H 2.142449 1.097673 3.114957 1.850809 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000004 0.724728 0.574890 2 6 0 -0.000004 1.503029 -0.509754 3 1 0 0.000006 1.183471 1.580724 4 1 0 -0.000008 2.598563 -0.438260 5 1 0 -0.000017 1.106443 -1.533280 6 6 0 -0.000004 -0.724728 0.574890 7 6 0 0.000004 -1.503029 -0.509754 8 1 0 -0.000006 -1.183471 1.580724 9 1 0 0.000008 -2.598563 -0.438260 10 1 0 0.000017 -1.106443 -1.533280 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7807768 5.8953317 4.5924829 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32732 -1.12529 -0.88830 -0.70104 -0.61962 Alpha occ. eigenvalues -- -0.55140 -0.51389 -0.44829 -0.44172 -0.43751 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01709 0.08503 0.14486 0.14516 0.15730 Alpha virt. eigenvalues -- 0.16931 0.18712 0.18929 0.20814 0.21074 Alpha virt. eigenvalues -- 0.21981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136285 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207999 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.880327 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887345 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888044 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136285 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 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 C 4.207999 0.000000 0.000000 0.000000 8 H 0.000000 0.880327 0.000000 0.000000 9 H 0.000000 0.000000 0.887345 0.000000 10 H 0.000000 0.000000 0.000000 0.888044 Mulliken atomic charges: 1 1 C -0.136285 2 C -0.207999 3 H 0.119673 4 H 0.112655 5 H 0.111956 6 C -0.136285 7 C -0.207999 8 H 0.119673 9 H 0.112655 10 H 0.111956 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016613 2 C 0.016613 6 C -0.016613 7 C 0.016613 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0414 Tot= 0.0414 N-N= 7.000650349354D+01 E-N=-1.117201790543D+02 KE=-1.339883417339D+01 1|1|UNPC-CHWS-145|FOpt|RAM1|ZDO|C4H6|CMA209|04-Feb-2013|0||# opt freq am1 geom=connectivity||cis-Butadiene1||0,1|C,0.309584392,-0.7945983671 ,1.324950898|C,-0.4687169748,-0.2521153972,0.3857141784|H,-0.149159248 ,-1.2976637052,2.1959429371|H,-1.5642510516,-0.287870712,0.4476257887| H,-0.0721307928,0.2597892912,-0.5006033077|C,1.7590396452,-0.794614198 3,1.3249417554|C,2.5373410136,-0.2521249424,0.3857086679|H,2.217783283 6,-1.2976868199,2.1959295885|H,3.6328750902,-0.287885925,0.4476170064| H,2.1407548331,0.2598055768,-0.5005938995||Version=EM64W-G09RevC.01|St ate=1-A|HF=0.0487973|RMSD=8.511e-009|RMSF=8.900e-005|Dipole=0.,0.00815 35,-0.0141166|PG=C02 [X(C4H6)]||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 04 13:45:19 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=2,71=2,116=1,135=40/1,2,3; 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: \\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Week 2\cisbutadiene1.chk -------------- cis-Butadiene1 -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.309584392,-0.7945983671,1.324950898 C,0,-0.4687169748,-0.2521153972,0.3857141784 H,0,-0.149159248,-1.2976637052,2.1959429371 H,0,-1.5642510516,-0.287870712,0.4476257887 H,0,-0.0721307928,0.2597892912,-0.5006033077 C,0,1.7590396452,-0.7946141983,1.3249417554 C,0,2.5373410136,-0.2521249424,0.3857086679 H,0,2.2177832836,-1.2976868199,2.1959295885 H,0,3.6328750902,-0.287885925,0.4476170064 H,0,2.1407548331,0.2598055768,-0.5005938995 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.335 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1055 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4495 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0979 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0977 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.335 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.1055 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0979 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8212 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 125.6618 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 114.5169 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.928 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 123.1583 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 114.9137 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 125.6618 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 114.5169 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.8212 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 121.928 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.1583 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 114.9137 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -179.9993 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) 179.9993 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 0.0014 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -179.9994 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -179.9994 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -0.0002 calculate D2E/DX2 analytically ! ! D9 D(1,6,7,9) 179.9993 calculate D2E/DX2 analytically ! ! D10 D(1,6,7,10) -0.0002 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) 0.0001 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) -179.9993 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309584 -0.794598 1.324951 2 6 0 -0.468717 -0.252115 0.385714 3 1 0 -0.149159 -1.297664 2.195943 4 1 0 -1.564251 -0.287871 0.447626 5 1 0 -0.072131 0.259789 -0.500603 6 6 0 1.759040 -0.794614 1.324942 7 6 0 2.537341 -0.252125 0.385709 8 1 0 2.217783 -1.297687 2.195930 9 1 0 3.632875 -0.287886 0.447617 10 1 0 2.140755 0.259806 -0.500594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334993 0.000000 3 H 1.105508 2.114762 0.000000 4 H 2.130195 1.097864 2.465518 0.000000 5 H 2.142449 1.097673 3.114957 1.850809 0.000000 6 C 1.449455 2.477772 2.157064 3.474296 2.792412 7 C 2.477772 3.006058 3.404025 4.102215 2.803025 8 H 2.157064 3.404025 2.366943 4.287199 3.865324 9 H 3.474296 4.102215 4.287199 5.197126 3.863436 10 H 2.792412 2.803025 3.865324 3.863436 2.212886 6 7 8 9 10 6 C 0.000000 7 C 1.334993 0.000000 8 H 1.105508 2.114762 0.000000 9 H 2.130195 1.097864 2.465518 0.000000 10 H 2.142449 1.097673 3.114957 1.850809 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000004 0.724728 0.574890 2 6 0 -0.000004 1.503029 -0.509754 3 1 0 0.000006 1.183471 1.580724 4 1 0 -0.000008 2.598563 -0.438260 5 1 0 -0.000017 1.106443 -1.533280 6 6 0 -0.000004 -0.724728 0.574890 7 6 0 0.000004 -1.503029 -0.509754 8 1 0 -0.000006 -1.183471 1.580724 9 1 0 0.000008 -2.598563 -0.438260 10 1 0 0.000017 -1.106443 -1.533280 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7807768 5.8953317 4.5924829 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0065034935 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Week 2\cisbutadiene1.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487973411548E-01 A.U. after 2 cycles Convg = 0.1296D-08 -V/T = 1.0036 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=801811. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. LinEq1: Iter= 0 NonCon= 18 RMS=4.01D-01 Max=3.65D+00 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=5.39D-02 Max=2.45D-01 LinEq1: Iter= 2 NonCon= 18 RMS=5.12D-03 Max=2.24D-02 LinEq1: Iter= 3 NonCon= 18 RMS=4.06D-04 Max=2.29D-03 LinEq1: Iter= 4 NonCon= 18 RMS=4.02D-05 Max=1.90D-04 LinEq1: Iter= 5 NonCon= 18 RMS=3.75D-06 Max=2.24D-05 LinEq1: Iter= 6 NonCon= 17 RMS=4.97D-07 Max=2.00D-06 LinEq1: Iter= 7 NonCon= 2 RMS=4.13D-08 Max=1.76D-07 LinEq1: Iter= 8 NonCon= 0 RMS=4.40D-09 Max=1.86D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32732 -1.12529 -0.88830 -0.70104 -0.61962 Alpha occ. eigenvalues -- -0.55140 -0.51389 -0.44829 -0.44172 -0.43751 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01709 0.08503 0.14486 0.14516 0.15730 Alpha virt. eigenvalues -- 0.16931 0.18712 0.18929 0.20814 0.21074 Alpha virt. eigenvalues -- 0.21981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136285 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207999 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.880327 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887345 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888044 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136285 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 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 C 4.207999 0.000000 0.000000 0.000000 8 H 0.000000 0.880327 0.000000 0.000000 9 H 0.000000 0.000000 0.887345 0.000000 10 H 0.000000 0.000000 0.000000 0.888044 Mulliken atomic charges: 1 1 C -0.136285 2 C -0.207999 3 H 0.119673 4 H 0.112655 5 H 0.111956 6 C -0.136285 7 C -0.207999 8 H 0.119673 9 H 0.112655 10 H 0.111956 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016613 2 C 0.016613 6 C -0.016613 7 C 0.016613 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.085567 2 C -0.194275 3 H 0.093325 4 H 0.104415 5 H 0.082101 6 C -0.085567 7 C -0.194275 8 H 0.093325 9 H 0.104415 10 H 0.082101 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007758 2 C -0.007759 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.007758 7 C -0.007759 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0414 Tot= 0.0414 N-N= 7.000650349354D+01 E-N=-1.117201790595D+02 KE=-1.339883417135D+01 Exact polarizability: 6.765 0.000 55.392 0.000 0.000 43.674 Approx polarizability: 4.950 0.000 34.898 0.000 0.000 33.704 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -34.3763 -0.0300 -0.0229 -0.0005 5.9993 7.2922 Low frequencies --- 11.7477 312.5223 485.9477 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A B Frequencies -- -34.2846 312.5223 485.9475 Red. masses -- 1.4881 2.6022 1.1394 Frc consts -- 0.0010 0.1497 0.1585 IR Inten -- 0.0000 0.0338 7.8834 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.00 0.00 -0.10 -0.07 0.00 0.00 2 6 -0.08 0.00 0.00 0.00 0.24 0.08 0.04 0.00 0.00 3 1 0.49 0.00 0.00 0.00 -0.12 -0.04 0.22 0.00 0.00 4 1 0.12 0.00 0.00 0.00 0.22 0.36 0.55 0.00 0.00 5 1 -0.47 0.00 0.00 0.00 0.48 -0.02 -0.38 0.00 0.00 6 6 -0.12 0.00 0.00 0.00 0.00 -0.10 -0.07 0.00 0.00 7 6 0.08 0.00 0.00 0.00 -0.24 0.08 0.04 0.00 0.00 8 1 -0.49 0.00 0.00 0.00 0.12 -0.04 0.22 0.00 0.00 9 1 -0.12 0.00 0.00 0.00 -0.22 0.36 0.55 0.00 0.00 10 1 0.47 0.00 0.00 0.00 -0.48 -0.02 -0.38 0.00 0.00 4 5 6 B A B Frequencies -- 587.9116 695.7598 943.3533 Red. masses -- 2.1435 1.3098 1.1497 Frc consts -- 0.4365 0.3736 0.6028 IR Inten -- 0.2951 0.0000 40.0557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.18 0.12 0.00 0.00 0.08 0.00 0.00 2 6 0.00 -0.07 0.05 -0.01 0.00 0.00 -0.02 0.00 0.00 3 1 0.00 0.02 0.20 0.14 0.00 0.00 -0.62 0.00 0.00 4 1 0.00 -0.06 -0.36 -0.56 0.00 0.00 0.19 0.00 0.00 5 1 0.00 -0.48 0.20 0.39 0.00 0.00 -0.27 0.00 0.00 6 6 0.00 0.11 -0.18 -0.12 0.00 0.00 0.08 0.00 0.00 7 6 0.00 -0.07 -0.05 0.01 0.00 0.00 -0.02 0.00 0.00 8 1 0.00 0.02 -0.20 -0.14 0.00 0.00 -0.62 0.00 0.00 9 1 0.00 -0.06 0.36 0.56 0.00 0.00 0.19 0.00 0.00 10 1 0.00 -0.48 -0.20 -0.39 0.00 0.00 -0.27 0.00 0.00 7 8 9 A A A Frequencies -- 959.0202 998.1735 1051.4669 Red. masses -- 1.3903 1.4260 1.3833 Frc consts -- 0.7534 0.8371 0.9011 IR Inten -- 0.0232 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 2 6 0.00 0.12 0.02 0.01 0.00 0.00 0.12 0.00 0.00 3 1 0.00 -0.07 0.06 0.65 0.00 0.00 0.02 0.00 0.00 4 1 0.00 0.13 -0.54 -0.02 0.00 0.00 -0.48 0.00 0.00 5 1 0.00 -0.36 0.18 0.23 0.00 0.00 -0.50 0.00 0.00 6 6 0.00 -0.06 0.00 0.14 0.00 0.00 0.05 0.00 0.00 7 6 0.00 -0.12 0.02 -0.01 0.00 0.00 -0.12 0.00 0.00 8 1 0.00 0.07 0.06 -0.65 0.00 0.00 -0.02 0.00 0.00 9 1 0.00 -0.13 -0.54 0.02 0.00 0.00 0.48 0.00 0.00 10 1 0.00 0.36 0.18 -0.23 0.00 0.00 0.50 0.00 0.00 10 11 12 B B A Frequencies -- 1055.3237 1085.6898 1188.0806 Red. masses -- 1.3389 1.6556 1.4597 Frc consts -- 0.8786 1.1498 1.2139 IR Inten -- 91.8614 2.8760 0.0550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.08 0.09 0.00 0.10 0.08 2 6 0.12 0.00 0.00 0.00 -0.12 -0.03 0.00 0.04 -0.05 3 1 -0.02 0.00 0.00 0.00 0.25 0.00 0.00 0.62 -0.17 4 1 -0.48 0.00 0.00 0.00 -0.13 0.48 0.00 0.05 -0.04 5 1 -0.50 0.00 0.00 0.00 0.35 -0.19 0.00 0.21 -0.11 6 6 -0.03 0.00 0.00 0.00 0.08 -0.09 0.00 -0.10 0.08 7 6 0.12 0.00 0.00 0.00 -0.12 0.03 0.00 -0.04 -0.05 8 1 -0.02 0.00 0.00 0.00 0.25 0.00 0.00 -0.62 -0.17 9 1 -0.48 0.00 0.00 0.00 -0.13 -0.48 0.00 -0.05 -0.04 10 1 -0.50 0.00 0.00 0.00 0.35 0.19 0.00 -0.21 -0.11 13 14 15 B A B Frequencies -- 1289.7306 1357.7647 1402.0993 Red. masses -- 1.1413 1.4141 1.0916 Frc consts -- 1.1185 1.5360 1.2644 IR Inten -- 0.0493 0.0004 0.9402 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 0.09 0.07 0.00 -0.03 0.04 2 6 0.00 0.00 0.07 0.00 -0.01 -0.07 0.00 -0.02 0.03 3 1 0.00 0.60 -0.30 0.00 -0.44 0.31 0.00 0.12 -0.03 4 1 0.00 0.00 0.04 0.00 0.02 -0.14 0.00 0.02 -0.50 5 1 0.00 -0.17 0.13 0.00 0.37 -0.21 0.00 0.45 -0.16 6 6 0.00 -0.04 0.02 0.00 -0.09 0.07 0.00 -0.03 -0.04 7 6 0.00 0.00 -0.07 0.00 0.01 -0.07 0.00 -0.02 -0.03 8 1 0.00 0.60 0.30 0.00 0.44 0.31 0.00 0.12 0.03 9 1 0.00 0.00 -0.04 0.00 -0.02 -0.14 0.00 0.02 0.50 10 1 0.00 -0.17 -0.13 0.00 -0.37 -0.21 0.00 0.45 0.16 16 17 18 A B A Frequencies -- 1451.6121 1836.7149 1867.2864 Red. masses -- 1.3881 7.6658 9.5383 Frc consts -- 1.7233 15.2367 19.5948 IR Inten -- 4.1951 0.9004 0.4509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 -0.02 0.00 0.24 -0.33 0.00 -0.42 0.29 2 6 0.00 -0.04 0.08 0.00 -0.22 0.30 0.00 0.22 -0.29 3 1 0.00 0.09 -0.09 0.00 -0.30 -0.06 0.00 0.01 0.15 4 1 0.00 0.01 -0.52 0.00 -0.20 -0.10 0.00 0.20 0.01 5 1 0.00 0.42 -0.12 0.00 0.16 0.17 0.00 -0.16 -0.16 6 6 0.00 0.10 -0.02 0.00 0.24 0.33 0.00 0.42 0.29 7 6 0.00 0.04 0.08 0.00 -0.22 -0.30 0.00 -0.22 -0.29 8 1 0.00 -0.09 -0.09 0.00 -0.30 0.06 0.00 -0.01 0.15 9 1 0.00 -0.01 -0.52 0.00 -0.20 0.10 0.00 -0.20 0.01 10 1 0.00 -0.42 -0.12 0.00 0.16 -0.17 0.00 0.16 -0.16 19 20 21 B A B Frequencies -- 3139.6983 3147.9005 3177.4613 Red. masses -- 1.0753 1.0804 1.1034 Frc consts -- 6.2455 6.3080 6.5639 IR Inten -- 0.1727 16.1554 9.7802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.05 0.00 -0.02 -0.05 0.00 -0.01 -0.02 2 6 0.00 0.01 0.01 0.00 0.02 0.02 0.00 -0.05 -0.04 3 1 0.00 0.27 0.61 0.00 0.27 0.58 0.00 0.09 0.21 4 1 0.00 -0.13 0.00 0.00 -0.20 0.00 0.00 0.48 0.01 5 1 0.00 -0.06 -0.17 0.00 -0.08 -0.22 0.00 0.15 0.44 6 6 0.00 -0.02 0.05 0.00 0.02 -0.05 0.00 -0.01 0.02 7 6 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.05 0.04 8 1 0.00 0.27 -0.61 0.00 -0.27 0.58 0.00 0.09 -0.21 9 1 0.00 -0.13 0.00 0.00 0.20 0.00 0.00 0.48 -0.01 10 1 0.00 -0.06 0.17 0.00 0.08 -0.22 0.00 0.15 -0.44 22 23 24 A B A Frequencies -- 3179.3134 3213.7779 3215.3341 Red. masses -- 1.1042 1.0542 1.0532 Frc consts -- 6.5758 6.4148 6.4155 IR Inten -- 18.5851 40.9096 18.1076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.05 0.04 0.00 -0.03 0.04 0.00 0.03 -0.04 3 1 0.00 -0.13 -0.28 0.00 -0.01 -0.03 0.00 0.01 0.02 4 1 0.00 -0.44 -0.01 0.00 0.50 0.04 0.00 -0.51 -0.04 5 1 0.00 -0.14 -0.43 0.00 -0.19 -0.46 0.00 0.19 0.45 6 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.05 0.04 0.00 -0.03 -0.04 0.00 -0.03 -0.04 8 1 0.00 0.13 -0.28 0.00 -0.01 0.03 0.00 -0.01 0.02 9 1 0.00 0.44 -0.01 0.00 0.50 -0.04 0.00 0.51 -0.04 10 1 0.00 0.14 -0.43 0.00 -0.19 0.46 0.00 -0.19 0.45 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 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 -- 86.84667 306.13056 392.97723 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.99732 0.28293 0.22040 Rotational constants (GHZ): 20.78078 5.89533 4.59248 1 imaginary frequencies ignored. Zero-point vibrational energy 225148.8 (Joules/Mol) 53.81186 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 449.65 699.17 845.87 1001.04 1357.27 (Kelvin) 1379.81 1436.15 1512.82 1518.37 1562.06 1709.38 1855.63 1953.52 2017.31 2088.54 2642.62 2686.61 4517.32 4529.12 4571.65 4574.32 4623.90 4626.14 Zero-point correction= 0.085755 (Hartree/Particle) Thermal correction to Energy= 0.089774 Thermal correction to Enthalpy= 0.090718 Thermal correction to Gibbs Free Energy= 0.060375 Sum of electronic and zero-point Energies= 0.134552 Sum of electronic and thermal Energies= 0.138571 Sum of electronic and thermal Enthalpies= 0.139515 Sum of electronic and thermal Free Energies= 0.109172 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.334 13.696 63.863 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.484 Vibrational 54.556 7.734 3.495 Vibration 1 0.701 1.650 1.349 Vibration 2 0.842 1.281 0.694 Vibration 3 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.169687D-27 -27.770352 -63.943598 Total V=0 0.472028D+12 11.673967 26.880303 Vib (Bot) 0.593890D-39 -39.226294 -90.321879 Vib (Bot) 1 0.604166D+00 -0.218844 -0.503906 Vib (Bot) 2 0.342406D+00 -0.465459 -1.071758 Vib (Bot) 3 0.257136D+00 -0.589838 -1.358151 Vib (V=0) 0.165206D+01 0.218025 0.502022 Vib (V=0) 1 0.128423D+01 0.108643 0.250159 Vib (V=0) 2 0.110600D+01 0.043757 0.100754 Vib (V=0) 3 0.106224D+01 0.026224 0.060384 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.182949D+05 4.262330 9.814378 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053868 -0.000101137 0.000172183 2 6 -0.000149088 0.000063376 -0.000110686 3 1 0.000067122 0.000072720 -0.000124965 4 1 0.000092588 -0.000019373 0.000034253 5 1 0.000030138 -0.000016314 0.000028795 6 6 0.000053868 -0.000098607 0.000173644 7 6 0.000149088 0.000064208 -0.000110205 8 1 -0.000067122 0.000071907 -0.000125435 9 1 -0.000092588 -0.000019990 0.000033897 10 1 -0.000030138 -0.000016790 0.000028519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173644 RMS 0.000088997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000159401 RMS 0.000051060 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 --- -0.00021 0.01986 0.02155 0.02730 0.02790 Eigenvalues --- 0.04938 0.04971 0.09812 0.10009 0.11300 Eigenvalues --- 0.11706 0.12309 0.12543 0.15947 0.20743 Eigenvalues --- 0.35378 0.35399 0.35867 0.35991 0.37598 Eigenvalues --- 0.37614 0.52730 0.81905 0.84198 Eigenvalue 1 is -2.14D-04 should be greater than 0.000000 Eigenvector: D5 D6 D7 D8 D2 1 0.51759 0.49949 0.49949 0.48140 0.02211 D12 D1 D11 D9 D3 1 0.02211 0.01175 0.01175 -0.00723 -0.00723 Angle between quadratic step and forces= 33.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025368 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.55D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52277 0.00006 0.00000 0.00015 0.00015 2.52292 R2 2.08911 -0.00016 0.00000 -0.00047 -0.00047 2.08863 R3 2.73907 0.00001 0.00000 0.00007 0.00007 2.73914 R4 2.07466 -0.00009 0.00000 -0.00027 -0.00027 2.07440 R5 2.07430 -0.00002 0.00000 -0.00008 -0.00008 2.07423 R6 2.52277 0.00006 0.00000 0.00015 0.00015 2.52292 R7 2.08911 -0.00016 0.00000 -0.00047 -0.00047 2.08863 R8 2.07466 -0.00009 0.00000 -0.00027 -0.00027 2.07440 R9 2.07430 -0.00002 0.00000 -0.00008 -0.00008 2.07423 A1 2.09128 0.00001 0.00000 0.00006 0.00006 2.09133 A2 2.19321 -0.00001 0.00000 -0.00010 -0.00010 2.19312 A3 1.99870 0.00000 0.00000 0.00004 0.00004 1.99874 A4 2.12805 -0.00003 0.00000 -0.00035 -0.00035 2.12770 A5 2.14952 -0.00002 0.00000 -0.00027 -0.00027 2.14924 A6 2.00562 0.00006 0.00000 0.00062 0.00062 2.00624 A7 2.19321 -0.00001 0.00000 -0.00010 -0.00010 2.19312 A8 1.99870 0.00000 0.00000 0.00004 0.00004 1.99874 A9 2.09128 0.00001 0.00000 0.00006 0.00006 2.09133 A10 2.12805 -0.00003 0.00000 -0.00035 -0.00035 2.12770 A11 2.14952 -0.00002 0.00000 -0.00027 -0.00027 2.14924 A12 2.00562 0.00006 0.00000 0.00062 0.00062 2.00624 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00002 0.00000 0.00000 0.00001 0.00001 0.00004 D6 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D7 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D8 0.00000 0.00000 0.00000 0.00004 0.00004 0.00003 D9 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000763 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-1.668567D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.335 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1055 -DE/DX = -0.0002 ! ! R3 R(1,6) 1.4495 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0979 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.0977 -DE/DX = 0.0 ! ! R6 R(6,7) 1.335 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.1055 -DE/DX = -0.0002 ! ! R8 R(7,9) 1.0979 -DE/DX = -0.0001 ! ! R9 R(7,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.8212 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.6618 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.5169 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.928 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.1583 -DE/DX = 0.0 ! ! A6 A(4,2,5) 114.9137 -DE/DX = 0.0001 ! ! A7 A(1,6,7) 125.6618 -DE/DX = 0.0 ! ! A8 A(1,6,8) 114.5169 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8212 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.928 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.1583 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9137 -DE/DX = 0.0001 ! ! D1 D(3,1,2,4) 0.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -179.9993 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 179.9993 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0014 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -179.9994 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -179.9994 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -0.0002 -DE/DX = 0.0 ! ! D9 D(1,6,7,9) 179.9993 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) -0.0002 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0001 -DE/DX = 0.0 ! ! 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Clark Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 04 13:45:24 2013.