Entering Link 1 = C:\G09W\l1.exe PID= 3564. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 09-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\byl109\Comp Lab Module 3\Opt cis-butadiene am1.chk --------------------------- # opt 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; --------------------- Opt cis-butadiene am1 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.53006 -0.48131 0.09268 H -2.57939 -0.42953 -0.12522 H -1.17091 -1.40175 0.51239 C -0.72744 0.54247 -0.12728 H -1.13564 1.46409 -0.50354 C 0.72743 0.54252 0.12716 H 1.13549 1.464 0.50391 C 1.53009 -0.48126 -0.09268 H 2.57932 -0.4296 0.12573 H 1.17104 -1.40168 -0.51251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.073 estimate D2E/DX2 ! ! R2 R(1,3) 1.0735 estimate D2E/DX2 ! ! R3 R(1,4) 1.3194 estimate D2E/DX2 ! ! R4 R(4,5) 1.0759 estimate D2E/DX2 ! ! R5 R(4,6) 1.477 estimate D2E/DX2 ! ! R6 R(6,7) 1.0759 estimate D2E/DX2 ! ! R7 R(6,8) 1.3194 estimate D2E/DX2 ! ! R8 R(8,9) 1.073 estimate D2E/DX2 ! ! R9 R(8,10) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.6139 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.5762 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8031 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.4851 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.7887 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.7177 estimate D2E/DX2 ! ! A7 A(4,6,7) 115.719 estimate D2E/DX2 ! ! A8 A(4,6,8) 124.7879 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.4851 estimate D2E/DX2 ! ! A10 A(6,8,9) 121.576 estimate D2E/DX2 ! ! A11 A(6,8,10) 121.8037 estimate D2E/DX2 ! ! A12 A(9,8,10) 116.6138 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 2.0537 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.058 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -176.9637 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 1.9246 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -142.7983 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 38.237 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 36.1276 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -142.8371 estimate D2E/DX2 ! ! D9 D(4,6,8,9) -179.0228 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 1.9411 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 2.0488 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -176.9873 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 -1.530058 -0.481311 0.092682 2 1 0 -2.579392 -0.429529 -0.125222 3 1 0 -1.170912 -1.401750 0.512388 4 6 0 -0.727442 0.542466 -0.127282 5 1 0 -1.135636 1.464087 -0.503538 6 6 0 0.727428 0.542520 0.127156 7 1 0 1.135490 1.463998 0.503905 8 6 0 1.530087 -0.481262 -0.092681 9 1 0 2.579323 -0.429597 0.125731 10 1 0 1.171036 -1.401682 -0.512507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072970 0.000000 3 H 1.073474 1.826356 0.000000 4 C 1.319354 2.091530 2.094235 0.000000 5 H 2.072588 2.411086 3.040785 1.075907 0.000000 6 C 2.479044 3.455956 2.744500 1.476951 2.172111 7 H 3.325429 4.216822 3.678596 2.172127 2.484543 8 C 3.065754 4.109934 2.916985 2.479043 3.325547 9 H 4.109839 5.164815 3.893436 3.455953 4.216981 10 H 2.917060 3.893684 2.556389 2.744508 3.678782 6 7 8 9 10 6 C 0.000000 7 H 1.075907 0.000000 8 C 1.319364 2.072597 0.000000 9 H 2.091537 2.411093 1.072972 0.000000 10 H 2.094248 3.040802 1.073473 1.826354 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 -1.530058 -0.481311 0.092682 2 1 0 -2.579392 -0.429529 -0.125222 3 1 0 -1.170912 -1.401750 0.512388 4 6 0 -0.727442 0.542466 -0.127282 5 1 0 -1.135636 1.464087 -0.503538 6 6 0 0.727428 0.542520 0.127156 7 1 0 1.135490 1.463998 0.503905 8 6 0 1.530087 -0.481262 -0.092681 9 1 0 2.579323 -0.429597 0.125731 10 1 0 1.171036 -1.401682 -0.512507 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0416253 5.6576175 4.6395094 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 70.2234725038 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Simple Huckel Guess. Initial guess 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 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=876022. SCF Done: E(RAM1) = 0.535554883197E-01 A.U. after 12 cycles Convg = 0.2856D-08 -V/T = 1.0040 ********************************************************************** 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 -- -1.33609 -1.14594 -0.88304 -0.71452 -0.62210 Alpha occ. eigenvalues -- -0.54674 -0.53558 -0.46542 -0.43571 -0.42218 Alpha occ. eigenvalues -- -0.35571 Alpha virt. eigenvalues -- 0.02547 0.07516 0.14355 0.15468 0.16200 Alpha virt. eigenvalues -- 0.17727 0.18895 0.19706 0.21048 0.21131 Alpha virt. eigenvalues -- 0.21782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.206737 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888204 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.888952 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136079 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880027 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136083 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 0.880020 0.000000 0.000000 0.000000 8 C 0.000000 4.206741 0.000000 0.000000 9 H 0.000000 0.000000 0.888207 0.000000 10 H 0.000000 0.000000 0.000000 0.888951 Mulliken atomic charges: 1 1 C -0.206737 2 H 0.111796 3 H 0.111048 4 C -0.136079 5 H 0.119973 6 C -0.136083 7 H 0.119980 8 C -0.206741 9 H 0.111793 10 H 0.111049 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016107 4 C -0.016106 6 C -0.016103 8 C 0.016101 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0091 Z= 0.0006 Tot= 0.0091 N-N= 7.022347250383D+01 E-N=-1.119492650242D+02 KE=-1.346449996333D+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 0.001683029 -0.003915823 0.002061982 2 1 -0.018872992 -0.000700848 -0.002650527 3 1 0.004312999 -0.017866586 0.006071657 4 6 0.036285206 0.003394911 0.004708056 5 1 -0.003654897 0.019099049 -0.007763868 6 6 -0.036279694 0.003354906 -0.004691197 7 1 0.003652220 0.019101838 0.007751640 8 6 -0.001687870 -0.003907183 -0.002050225 9 1 0.018873255 -0.000697774 0.002645646 10 1 -0.004311256 -0.017862490 -0.006083164 ------------------------------------------------------------------- Cartesian Forces: Max 0.036285206 RMS 0.013035815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026194015 RMS 0.011274353 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 --- 0.01071 0.02150 0.02150 0.03155 0.03156 Eigenvalues --- 0.03156 0.03156 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34921 0.36493 0.36493 0.36794 0.36795 Eigenvalues --- 0.36857 0.36857 0.62090 0.62092 RFO step: Lambda=-1.02845687D-02 EMin= 1.07084020D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04430952 RMS(Int)= 0.00050087 Iteration 2 RMS(Cart)= 0.00075961 RMS(Int)= 0.00002944 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00002944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02762 0.01896 0.00000 0.05005 0.05005 2.07767 R2 2.02857 0.01914 0.00000 0.05059 0.05059 2.07917 R3 2.49322 0.02619 0.00000 0.04150 0.04150 2.53472 R4 2.03317 0.02046 0.00000 0.05453 0.05453 2.08770 R5 2.79103 -0.01988 0.00000 -0.05529 -0.05529 2.73574 R6 2.03317 0.02046 0.00000 0.05453 0.05453 2.08770 R7 2.49324 0.02618 0.00000 0.04148 0.04148 2.53471 R8 2.02762 0.01896 0.00000 0.05005 0.05005 2.07767 R9 2.02857 0.01914 0.00000 0.05060 0.05060 2.07916 A1 2.03530 -0.00303 0.00000 -0.01776 -0.01780 2.01750 A2 2.12190 0.00090 0.00000 0.00537 0.00533 2.12723 A3 2.12586 0.00214 0.00000 0.01263 0.01259 2.13845 A4 2.08541 0.00583 0.00000 0.03219 0.03219 2.11759 A5 2.17797 -0.00272 0.00000 -0.01181 -0.01182 2.16616 A6 2.01965 -0.00310 0.00000 -0.02029 -0.02030 1.99936 A7 2.01968 -0.00311 0.00000 -0.02032 -0.02033 1.99935 A8 2.17796 -0.00272 0.00000 -0.01179 -0.01179 2.16617 A9 2.08541 0.00583 0.00000 0.03219 0.03218 2.11759 A10 2.12190 0.00090 0.00000 0.00537 0.00533 2.12723 A11 2.12588 0.00214 0.00000 0.01261 0.01258 2.13845 A12 2.03529 -0.00303 0.00000 -0.01775 -0.01779 2.01750 D1 0.03584 -0.00058 0.00000 -0.01506 -0.01510 0.02074 D2 -3.12515 -0.00045 0.00000 -0.00972 -0.00969 -3.13484 D3 -3.08860 -0.00130 0.00000 -0.03214 -0.03217 -3.12077 D4 0.03359 -0.00117 0.00000 -0.02679 -0.02676 0.00683 D5 -2.49230 -0.00044 0.00000 -0.02096 -0.02096 -2.51326 D6 0.66736 -0.00064 0.00000 -0.02598 -0.02591 0.64145 D7 0.63054 -0.00023 0.00000 -0.01527 -0.01535 0.61520 D8 -2.49298 -0.00042 0.00000 -0.02030 -0.02030 -2.51328 D9 -3.12454 -0.00048 0.00000 -0.01037 -0.01033 -3.13487 D10 0.03388 -0.00117 0.00000 -0.02690 -0.02687 0.00701 D11 0.03576 -0.00059 0.00000 -0.01504 -0.01507 0.02069 D12 -3.08901 -0.00128 0.00000 -0.03158 -0.03161 -3.12062 Item Value Threshold Converged? Maximum Force 0.026194 0.000450 NO RMS Force 0.011274 0.000300 NO Maximum Displacement 0.107435 0.001800 NO RMS Displacement 0.044660 0.001200 NO Predicted change in Energy=-5.310122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514270 -0.490740 0.091547 2 1 0 -2.593219 -0.452131 -0.116249 3 1 0 -1.140139 -1.447268 0.486042 4 6 0 -0.713114 0.563174 -0.124181 5 1 0 -1.113164 1.520876 -0.502690 6 6 0 0.713084 0.563171 0.124369 7 1 0 1.113118 1.520850 0.502949 8 6 0 1.514255 -0.490719 -0.091411 9 1 0 2.593209 -0.452095 0.116361 10 1 0 1.140165 -1.447179 -0.486105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099456 0.000000 3 H 1.100248 1.861316 0.000000 4 C 1.341314 2.136751 2.143968 0.000000 5 H 2.135557 2.496529 3.128610 1.104764 0.000000 6 C 2.464327 3.467041 2.758098 1.447693 2.155362 7 H 3.334503 4.244172 3.726550 2.155355 2.442876 8 C 3.034046 4.107731 2.879974 2.464333 3.334517 9 H 4.107736 5.191642 3.881356 3.467045 4.244178 10 H 2.880014 3.881375 2.478882 2.758106 3.726542 6 7 8 9 10 6 C 0.000000 7 H 1.104762 0.000000 8 C 1.341313 2.135552 0.000000 9 H 2.136750 2.496524 1.099456 0.000000 10 H 2.143964 3.128602 1.100247 1.861316 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 1.514235 -0.494474 -0.091950 2 1 0 2.593247 -0.455868 0.115521 3 1 0 1.139989 -1.450988 -0.486371 4 6 0 0.713139 0.559427 0.124063 5 1 0 1.113299 1.517116 0.502490 6 6 0 -0.713134 0.559427 -0.124055 7 1 0 -1.113288 1.517119 -0.502475 8 6 0 -1.514235 -0.494476 0.091924 9 1 0 -2.593252 -0.455849 -0.115520 10 1 0 -1.140020 -1.450950 0.486466 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8399740 5.7762096 4.6543377 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 69.9412805872 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=876022. SCF Done: E(RAM1) = 0.493158976193E-01 A.U. after 14 cycles Convg = 0.3000D-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 0.004159846 0.007217670 -0.002578128 2 1 0.001596856 -0.000220572 0.000953712 3 1 -0.000803931 0.001690730 -0.000977979 4 6 -0.008192198 -0.007657677 0.001209200 5 1 -0.001044842 -0.001030696 0.000301267 6 6 0.008190950 -0.007657568 -0.001206877 7 1 0.001045534 -0.001029310 -0.000299100 8 6 -0.004157387 0.007221926 0.002563324 9 1 -0.001597579 -0.000221891 -0.000949820 10 1 0.000802751 0.001687388 0.000984401 ------------------------------------------------------------------- Cartesian Forces: Max 0.008192198 RMS 0.003772171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010203108 RMS 0.002804834 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= -4.24D-03 DEPred=-5.31D-03 R= 7.98D-01 SS= 1.41D+00 RLast= 1.81D-01 DXNew= 5.0454D-01 5.4204D-01 Trust test= 7.98D-01 RLast= 1.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01067 0.02179 0.02179 0.03136 0.03155 Eigenvalues --- 0.03155 0.03163 0.15924 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16319 0.22000 0.22129 Eigenvalues --- 0.35050 0.36102 0.36493 0.36795 0.36828 Eigenvalues --- 0.36857 0.37684 0.62091 0.72250 RFO step: Lambda=-2.55368878D-04 EMin= 1.06683545D-02 Quartic linear search produced a step of -0.14267. Iteration 1 RMS(Cart)= 0.02289484 RMS(Int)= 0.00024715 Iteration 2 RMS(Cart)= 0.00028342 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07767 -0.00176 -0.00714 0.00405 -0.00309 2.07458 R2 2.07917 -0.00209 -0.00722 0.00334 -0.00388 2.07529 R3 2.53472 -0.01020 -0.00592 -0.00732 -0.01324 2.52147 R4 2.08770 -0.00062 -0.00778 0.00741 -0.00038 2.08733 R5 2.73574 0.00441 0.00789 0.00184 0.00972 2.74547 R6 2.08770 -0.00062 -0.00778 0.00741 -0.00037 2.08733 R7 2.53471 -0.01020 -0.00592 -0.00732 -0.01324 2.52147 R8 2.07767 -0.00176 -0.00714 0.00405 -0.00309 2.07458 R9 2.07916 -0.00209 -0.00722 0.00334 -0.00387 2.07529 A1 2.01750 -0.00034 0.00254 -0.00471 -0.00217 2.01533 A2 2.12723 0.00039 -0.00076 0.00294 0.00218 2.12941 A3 2.13845 -0.00005 -0.00180 0.00177 -0.00003 2.13843 A4 2.11759 -0.00211 -0.00459 -0.00509 -0.00969 2.10791 A5 2.16616 0.00140 0.00169 0.00352 0.00521 2.17137 A6 1.99936 0.00071 0.00290 0.00156 0.00446 2.00382 A7 1.99935 0.00071 0.00290 0.00156 0.00446 2.00381 A8 2.16617 0.00140 0.00168 0.00352 0.00520 2.17137 A9 2.11759 -0.00211 -0.00459 -0.00509 -0.00968 2.10791 A10 2.12723 0.00039 -0.00076 0.00294 0.00218 2.12941 A11 2.13845 -0.00005 -0.00179 0.00177 -0.00003 2.13843 A12 2.01750 -0.00034 0.00254 -0.00471 -0.00217 2.01533 D1 0.02074 -0.00047 0.00215 -0.01460 -0.01245 0.00830 D2 -3.13484 -0.00050 0.00138 -0.01531 -0.01393 3.13442 D3 -3.12077 -0.00019 0.00459 -0.00971 -0.00512 -3.12589 D4 0.00683 -0.00022 0.00382 -0.01042 -0.00660 0.00023 D5 -2.51326 -0.00045 0.00299 -0.03818 -0.03519 -2.54845 D6 0.64145 -0.00041 0.00370 -0.03739 -0.03369 0.60776 D7 0.61520 -0.00050 0.00219 -0.03889 -0.03670 0.57850 D8 -2.51328 -0.00045 0.00290 -0.03810 -0.03520 -2.54848 D9 -3.13487 -0.00050 0.00147 -0.01530 -0.01383 3.13448 D10 0.00701 -0.00023 0.00383 -0.01059 -0.00676 0.00025 D11 0.02069 -0.00047 0.00215 -0.01451 -0.01236 0.00833 D12 -3.12062 -0.00020 0.00451 -0.00979 -0.00528 -3.12591 Item Value Threshold Converged? Maximum Force 0.010203 0.000450 NO RMS Force 0.002805 0.000300 NO Maximum Displacement 0.068615 0.001800 NO RMS Displacement 0.022886 0.001200 NO Predicted change in Energy=-2.519042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514531 -0.489950 0.080350 2 1 0 -2.595075 -0.444026 -0.108129 3 1 0 -1.140124 -1.453998 0.449765 4 6 0 -0.716454 0.560452 -0.119911 5 1 0 -1.126350 1.521436 -0.478464 6 6 0 0.716427 0.560454 0.120078 7 1 0 1.126296 1.521405 0.478751 8 6 0 1.514528 -0.489910 -0.080278 9 1 0 2.595061 -0.443996 0.108266 10 1 0 1.140147 -1.453929 -0.449796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097820 0.000000 3 H 1.098197 1.856925 0.000000 4 C 1.334307 2.130336 2.135892 0.000000 5 H 2.123354 2.481399 3.116891 1.104566 0.000000 6 C 2.466191 3.468011 2.759256 1.452839 2.162768 7 H 3.343387 4.249229 3.740391 2.162766 2.447585 8 C 3.033314 4.109953 2.873602 2.466193 3.343396 9 H 4.109943 5.194644 3.884371 3.468012 4.249244 10 H 2.873608 3.884395 2.451295 2.759261 3.740405 6 7 8 9 10 6 C 0.000000 7 H 1.104566 0.000000 8 C 1.334306 2.123353 0.000000 9 H 2.130335 2.481397 1.097820 0.000000 10 H 2.135892 3.116890 1.098197 1.856925 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 -1.514225 -0.493039 0.085820 2 1 0 -2.595447 -0.447114 -0.098730 3 1 0 -1.138486 -1.457073 0.453917 4 6 0 -0.716873 0.557347 -0.117392 5 1 0 -1.128062 1.518317 -0.474498 6 6 0 0.716871 0.557348 0.117384 7 1 0 1.128050 1.518313 0.474518 8 6 0 1.514229 -0.493033 -0.085823 9 1 0 2.595441 -0.447119 0.098788 10 1 0 1.138499 -1.457066 -0.453931 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0573202 5.7747786 4.6480421 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 69.9878990620 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=876022. SCF Done: E(RAM1) = 0.490288562368E-01 A.U. after 14 cycles Convg = 0.3012D-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 -0.000105805 0.000497721 -0.000420300 2 1 0.000240311 -0.000359496 0.000222852 3 1 -0.000441583 -0.000029563 -0.000270698 4 6 0.000682742 0.000004189 0.000610959 5 1 0.000049997 -0.000112680 0.000237136 6 6 -0.000683024 0.000004196 -0.000610442 7 1 -0.000049859 -0.000112365 -0.000237739 8 6 0.000105410 0.000496311 0.000423368 9 1 -0.000239900 -0.000358933 -0.000224878 10 1 0.000441711 -0.000029379 0.000269742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683024 RMS 0.000351445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000810797 RMS 0.000356800 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.87D-04 DEPred=-2.52D-04 R= 1.14D+00 SS= 1.41D+00 RLast= 8.12D-02 DXNew= 8.4853D-01 2.4356D-01 Trust test= 1.14D+00 RLast= 8.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00847 0.02171 0.02175 0.03080 0.03155 Eigenvalues --- 0.03156 0.03186 0.15400 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16599 0.21214 0.22000 Eigenvalues --- 0.35832 0.36075 0.36493 0.36795 0.36830 Eigenvalues --- 0.36857 0.37456 0.62091 0.79221 RFO step: Lambda=-8.43929121D-05 EMin= 8.47278424D-03 Quartic linear search produced a step of 0.16846. Iteration 1 RMS(Cart)= 0.02765117 RMS(Int)= 0.00035710 Iteration 2 RMS(Cart)= 0.00050197 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07458 -0.00029 -0.00052 -0.00039 -0.00091 2.07367 R2 2.07529 -0.00022 -0.00065 -0.00015 -0.00080 2.07449 R3 2.52147 0.00003 -0.00223 0.00050 -0.00173 2.51974 R4 2.08733 -0.00019 -0.00006 -0.00003 -0.00009 2.08723 R5 2.74547 -0.00048 0.00164 -0.00225 -0.00061 2.74486 R6 2.08733 -0.00019 -0.00006 -0.00003 -0.00009 2.08724 R7 2.52147 0.00003 -0.00223 0.00050 -0.00173 2.51974 R8 2.07458 -0.00029 -0.00052 -0.00039 -0.00091 2.07367 R9 2.07529 -0.00022 -0.00065 -0.00015 -0.00080 2.07449 A1 2.01533 -0.00056 -0.00037 -0.00440 -0.00476 2.01057 A2 2.12941 0.00023 0.00037 0.00182 0.00219 2.13160 A3 2.13843 0.00033 0.00000 0.00260 0.00259 2.14102 A4 2.10791 -0.00039 -0.00163 -0.00180 -0.00344 2.10447 A5 2.17137 0.00081 0.00088 0.00432 0.00519 2.17656 A6 2.00382 -0.00042 0.00075 -0.00246 -0.00171 2.00210 A7 2.00381 -0.00042 0.00075 -0.00246 -0.00171 2.00210 A8 2.17137 0.00081 0.00088 0.00431 0.00519 2.17656 A9 2.10791 -0.00039 -0.00163 -0.00180 -0.00344 2.10447 A10 2.12941 0.00023 0.00037 0.00182 0.00219 2.13160 A11 2.13843 0.00033 0.00000 0.00260 0.00259 2.14102 A12 2.01533 -0.00056 -0.00037 -0.00440 -0.00476 2.01057 D1 0.00830 -0.00010 -0.00210 -0.00424 -0.00634 0.00196 D2 3.13442 -0.00002 -0.00235 -0.00009 -0.00244 3.13198 D3 -3.12589 -0.00021 -0.00086 -0.00856 -0.00943 -3.13531 D4 0.00023 -0.00013 -0.00111 -0.00441 -0.00553 -0.00529 D5 -2.54845 -0.00037 -0.00593 -0.04022 -0.04615 -2.59460 D6 0.60776 -0.00044 -0.00568 -0.04409 -0.04977 0.55798 D7 0.57850 -0.00030 -0.00618 -0.03629 -0.04247 0.53603 D8 -2.54848 -0.00037 -0.00593 -0.04017 -0.04610 -2.59458 D9 3.13448 -0.00002 -0.00233 -0.00019 -0.00252 3.13197 D10 0.00025 -0.00013 -0.00114 -0.00441 -0.00555 -0.00530 D11 0.00833 -0.00010 -0.00208 -0.00428 -0.00636 0.00197 D12 -3.12591 -0.00021 -0.00089 -0.00850 -0.00939 -3.13530 Item Value Threshold Converged? Maximum Force 0.000811 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.081891 0.001800 NO RMS Displacement 0.027675 0.001200 NO Predicted change in Energy=-4.929221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514195 -0.491110 0.070681 2 1 0 -2.596674 -0.441258 -0.102245 3 1 0 -1.138987 -1.466603 0.406447 4 6 0 -0.717693 0.562662 -0.111204 5 1 0 -1.133277 1.530217 -0.444496 6 6 0 0.717664 0.562663 0.111403 7 1 0 1.133232 1.530197 0.444779 8 6 0 1.514187 -0.491074 -0.070595 9 1 0 2.596667 -0.441215 0.102323 10 1 0 1.138998 -1.466540 -0.406461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097337 0.000000 3 H 1.097773 1.853362 0.000000 4 C 1.333391 2.130377 2.136204 0.000000 5 H 2.120441 2.478988 3.115296 1.104517 0.000000 6 C 2.468459 3.469631 2.766247 1.452516 2.161289 7 H 3.351791 4.254183 3.761019 2.161288 2.434723 8 C 3.031676 4.111285 2.866803 2.468460 3.351789 9 H 4.111287 5.197368 3.885746 3.469631 4.254179 10 H 2.866803 3.885742 2.418684 2.766249 3.761015 6 7 8 9 10 6 C 0.000000 7 H 1.104518 0.000000 8 C 1.333392 2.120442 0.000000 9 H 2.130377 2.478988 1.097337 0.000000 10 H 2.136204 3.115297 1.097774 1.853362 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 1.513771 -0.494546 -0.079126 2 1 0 2.597202 -0.444692 0.087730 3 1 0 1.136696 -1.470025 -0.412834 4 6 0 0.718291 0.559208 0.107276 5 1 0 1.135729 1.526750 0.438283 6 6 0 -0.718291 0.559207 -0.107280 7 1 0 -1.135731 1.526754 -0.438270 8 6 0 -1.513771 -0.494547 0.079126 9 1 0 -2.597204 -0.444690 -0.087718 10 1 0 -1.136695 -1.470027 0.412833 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0693823 5.7855323 4.6365330 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 69.9936931667 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=876022. SCF Done: E(RAM1) = 0.489525817502E-01 A.U. after 14 cycles Convg = 0.2696D-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 -0.000525280 -0.000812064 -0.000251905 2 1 -0.000137356 -0.000056324 0.000003069 3 1 -0.000088805 -0.000203280 0.000121247 4 6 0.001353671 0.000891638 0.000061432 5 1 0.000003526 0.000179638 0.000355583 6 6 -0.001353326 0.000892918 -0.000062334 7 1 -0.000003607 0.000179056 -0.000354939 8 6 0.000525111 -0.000811969 0.000251493 9 1 0.000137285 -0.000056404 -0.000002787 10 1 0.000088782 -0.000203209 -0.000120860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353671 RMS 0.000508250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001278403 RMS 0.000369525 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.63D-05 DEPred=-4.93D-05 R= 1.55D+00 SS= 1.41D+00 RLast= 9.50D-02 DXNew= 8.4853D-01 2.8505D-01 Trust test= 1.55D+00 RLast= 9.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00279 0.02169 0.02220 0.03155 0.03156 Eigenvalues --- 0.03189 0.03513 0.15693 0.16000 0.16000 Eigenvalues --- 0.16000 0.16124 0.16494 0.21330 0.22000 Eigenvalues --- 0.35764 0.36493 0.36756 0.36795 0.36857 Eigenvalues --- 0.36943 0.38256 0.62091 0.95099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.20233383D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.33498 -1.33498 Iteration 1 RMS(Cart)= 0.06021490 RMS(Int)= 0.00160657 Iteration 2 RMS(Cart)= 0.00224746 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07367 0.00013 -0.00122 0.00119 -0.00003 2.07364 R2 2.07449 0.00019 -0.00107 0.00119 0.00012 2.07462 R3 2.51974 0.00128 -0.00231 0.00170 -0.00061 2.51914 R4 2.08723 0.00005 -0.00012 0.00127 0.00115 2.08838 R5 2.74486 -0.00064 -0.00082 -0.00139 -0.00220 2.74266 R6 2.08724 0.00005 -0.00012 0.00127 0.00115 2.08838 R7 2.51974 0.00128 -0.00231 0.00170 -0.00061 2.51914 R8 2.07367 0.00013 -0.00122 0.00119 -0.00003 2.07364 R9 2.07449 0.00019 -0.00107 0.00119 0.00012 2.07462 A1 2.01057 -0.00015 -0.00636 -0.00051 -0.00688 2.00369 A2 2.13160 -0.00001 0.00292 -0.00056 0.00235 2.13395 A3 2.14102 0.00017 0.00346 0.00104 0.00450 2.14551 A4 2.10447 -0.00004 -0.00459 -0.00092 -0.00552 2.09895 A5 2.17656 0.00025 0.00693 0.00120 0.00813 2.18469 A6 2.00210 -0.00021 -0.00229 -0.00033 -0.00262 1.99949 A7 2.00210 -0.00021 -0.00228 -0.00032 -0.00261 1.99949 A8 2.17656 0.00025 0.00693 0.00120 0.00812 2.18468 A9 2.10447 -0.00004 -0.00459 -0.00093 -0.00552 2.09895 A10 2.13160 -0.00001 0.00292 -0.00056 0.00235 2.13395 A11 2.14102 0.00017 0.00346 0.00104 0.00450 2.14551 A12 2.01057 -0.00015 -0.00636 -0.00051 -0.00688 2.00369 D1 0.00196 0.00001 -0.00846 0.00030 -0.00816 -0.00620 D2 3.13198 -0.00002 -0.00325 -0.00540 -0.00865 3.12333 D3 -3.13531 0.00008 -0.01258 0.00933 -0.00325 -3.13857 D4 -0.00529 0.00005 -0.00738 0.00364 -0.00374 -0.00904 D5 -2.59460 -0.00031 -0.06161 -0.04819 -0.10980 -2.70439 D6 0.55798 -0.00028 -0.06644 -0.04289 -0.10934 0.44864 D7 0.53603 -0.00033 -0.05670 -0.05359 -0.11028 0.42574 D8 -2.59458 -0.00031 -0.06154 -0.04829 -0.10983 -2.70440 D9 3.13197 -0.00002 -0.00336 -0.00526 -0.00862 3.12334 D10 -0.00530 0.00005 -0.00741 0.00361 -0.00380 -0.00910 D11 0.00197 0.00001 -0.00849 0.00032 -0.00817 -0.00620 D12 -3.13530 0.00008 -0.01254 0.00919 -0.00334 -3.13864 Item Value Threshold Converged? Maximum Force 0.001278 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.170647 0.001800 NO RMS Displacement 0.060292 0.001200 NO Predicted change in Energy=-7.153069D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512424 -0.495258 0.046444 2 1 0 -2.599472 -0.437322 -0.091705 3 1 0 -1.134834 -1.490209 0.316163 4 6 0 -0.719546 0.567126 -0.094130 5 1 0 -1.147478 1.549571 -0.364266 6 6 0 0.719520 0.567134 0.094313 7 1 0 1.147431 1.549555 0.364570 8 6 0 1.512419 -0.495219 -0.046382 9 1 0 2.599465 -0.437279 0.091782 10 1 0 1.134843 -1.490160 -0.316159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097322 0.000000 3 H 1.097839 1.849349 0.000000 4 C 1.333070 2.131442 2.138559 0.000000 5 H 2.117355 2.475948 3.115029 1.105123 0.000000 6 C 2.472355 3.472641 2.778580 1.451351 2.158972 7 H 3.370058 4.265577 3.801479 2.158975 2.407864 8 C 3.026267 4.112548 2.851209 2.472352 3.370054 9 H 4.112547 5.202173 3.886386 3.472639 4.265575 10 H 2.851198 3.886380 2.356112 2.778575 3.801482 6 7 8 9 10 6 C 0.000000 7 H 1.105124 0.000000 8 C 1.333070 2.117356 0.000000 9 H 2.131442 2.475949 1.097322 0.000000 10 H 2.138560 3.115031 1.097839 1.849349 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 -1.511823 -0.498800 0.062963 2 1 0 -2.600318 -0.440859 -0.063279 3 1 0 -1.131314 -1.493741 0.328585 4 6 0 -0.720520 0.563568 -0.086338 5 1 0 -1.151373 1.546003 -0.351825 6 6 0 0.720522 0.563569 0.086338 7 1 0 1.151377 1.545999 0.351843 8 6 0 1.511822 -0.498800 -0.062973 9 1 0 2.600316 -0.440866 0.063279 10 1 0 1.131304 -1.493752 -0.328547 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0248911 5.8126697 4.6158948 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 69.9924759931 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=876022. SCF Done: E(RAM1) = 0.488605767892E-01 A.U. after 14 cycles Convg = 0.2472D-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 -0.000852188 -0.001874412 0.000381335 2 1 -0.000165610 0.000308754 -0.000432935 3 1 0.000313718 -0.000060939 0.000173860 4 6 0.001120852 0.001585305 0.000007465 5 1 0.000060919 0.000041788 0.000347730 6 6 -0.001120960 0.001584685 -0.000007096 7 1 -0.000061225 0.000041544 -0.000349250 8 6 0.000852107 -0.001875723 -0.000376243 9 1 0.000165784 0.000309011 0.000431656 10 1 -0.000313399 -0.000060014 -0.000176522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001875723 RMS 0.000762607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001728181 RMS 0.000500094 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= -9.20D-05 DEPred=-7.15D-05 R= 1.29D+00 SS= 1.41D+00 RLast= 2.21D-01 DXNew= 8.4853D-01 6.6360D-01 Trust test= 1.29D+00 RLast= 2.21D-01 DXMaxT set to 6.64D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00164 0.02167 0.02238 0.03155 0.03156 Eigenvalues --- 0.03415 0.03784 0.15918 0.15999 0.16000 Eigenvalues --- 0.16000 0.16352 0.17402 0.22000 0.23189 Eigenvalues --- 0.35843 0.36493 0.36795 0.36848 0.36857 Eigenvalues --- 0.36983 0.39700 0.62091 0.84177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.26865972D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42176 -0.40101 -0.02075 Iteration 1 RMS(Cart)= 0.04375582 RMS(Int)= 0.00082684 Iteration 2 RMS(Cart)= 0.00132706 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07364 0.00023 -0.00003 0.00068 0.00065 2.07428 R2 2.07462 0.00021 0.00004 0.00048 0.00052 2.07513 R3 2.51914 0.00173 -0.00029 0.00133 0.00103 2.52017 R4 2.08838 -0.00007 0.00048 0.00033 0.00081 2.08919 R5 2.74266 -0.00054 -0.00094 -0.00112 -0.00206 2.74060 R6 2.08838 -0.00007 0.00048 0.00033 0.00081 2.08919 R7 2.51914 0.00173 -0.00029 0.00133 0.00103 2.52017 R8 2.07364 0.00023 -0.00003 0.00068 0.00065 2.07428 R9 2.07462 0.00021 0.00004 0.00048 0.00052 2.07513 A1 2.00369 0.00045 -0.00300 0.00189 -0.00112 2.00257 A2 2.13395 -0.00033 0.00104 -0.00158 -0.00055 2.13340 A3 2.14551 -0.00012 0.00195 -0.00024 0.00170 2.14722 A4 2.09895 0.00031 -0.00240 0.00007 -0.00234 2.09662 A5 2.18469 -0.00044 0.00354 -0.00071 0.00282 2.18751 A6 1.99949 0.00014 -0.00114 0.00069 -0.00045 1.99904 A7 1.99949 0.00014 -0.00114 0.00069 -0.00045 1.99904 A8 2.18468 -0.00044 0.00353 -0.00071 0.00282 2.18751 A9 2.09895 0.00031 -0.00240 0.00007 -0.00234 2.09662 A10 2.13395 -0.00033 0.00104 -0.00158 -0.00055 2.13340 A11 2.14551 -0.00012 0.00195 -0.00024 0.00170 2.14722 A12 2.00369 0.00045 -0.00300 0.00189 -0.00112 2.00257 D1 -0.00620 0.00026 -0.00357 0.00617 0.00259 -0.00360 D2 3.12333 0.00032 -0.00370 0.01094 0.00724 3.13057 D3 -3.13857 0.00007 -0.00157 -0.00205 -0.00362 3.14100 D4 -0.00904 0.00013 -0.00169 0.00272 0.00103 -0.00801 D5 -2.70439 -0.00017 -0.04727 -0.03348 -0.08074 -2.78514 D6 0.44864 -0.00023 -0.04715 -0.03794 -0.08509 0.36355 D7 0.42574 -0.00012 -0.04740 -0.02894 -0.07634 0.34941 D8 -2.70440 -0.00017 -0.04728 -0.03341 -0.08069 -2.78509 D9 3.12334 0.00032 -0.00369 0.01085 0.00716 3.13050 D10 -0.00910 0.00014 -0.00172 0.00277 0.00105 -0.00804 D11 -0.00620 0.00026 -0.00358 0.00615 0.00257 -0.00363 D12 -3.13864 0.00008 -0.00160 -0.00193 -0.00354 3.14101 Item Value Threshold Converged? Maximum Force 0.001728 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.120911 0.001800 NO RMS Displacement 0.043725 0.001200 NO Predicted change in Energy=-3.118172D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508978 -0.498310 0.031706 2 1 0 -2.598328 -0.438103 -0.088942 3 1 0 -1.125905 -1.503544 0.252180 4 6 0 -0.720785 0.571723 -0.079278 5 1 0 -1.157999 1.562137 -0.303263 6 6 0 0.720758 0.571730 0.079496 7 1 0 1.157957 1.562133 0.303553 8 6 0 1.508969 -0.498276 -0.031617 9 1 0 2.598325 -0.438054 0.088973 10 1 0 1.125910 -1.503498 -0.252176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097663 0.000000 3 H 1.098112 1.849205 0.000000 4 C 1.333617 2.131903 2.140262 0.000000 5 H 2.116798 2.474155 3.115758 1.105551 0.000000 6 C 2.473659 3.473394 2.783297 1.450261 2.158040 7 H 3.381105 4.273719 3.823224 2.158042 2.394134 8 C 3.018612 4.108138 2.834373 2.473657 3.381097 9 H 4.108144 5.199698 3.877086 3.473392 4.273708 10 H 2.834366 3.877069 2.307607 2.783293 3.823214 6 7 8 9 10 6 C 0.000000 7 H 1.105552 0.000000 8 C 1.333618 2.116799 0.000000 9 H 2.131903 2.474157 1.097663 0.000000 10 H 2.140263 3.115759 1.098112 1.849205 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 1.508400 -0.502367 -0.052323 2 1 0 2.599299 -0.442154 0.053400 3 1 0 1.122354 -1.507594 -0.267584 4 6 0 0.721790 0.567651 0.069504 5 1 0 1.162019 1.558058 0.287534 6 6 0 -0.721792 0.567650 -0.069515 7 1 0 -1.162029 1.558061 -0.287510 8 6 0 -1.508397 -0.502371 0.052323 9 1 0 -2.599303 -0.442154 -0.053335 10 1 0 -1.122343 -1.507600 0.267561 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9313004 5.8433715 4.6095124 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 69.9983079237 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=876022. SCF Done: E(RAM1) = 0.488172420879E-01 A.U. after 14 cycles Convg = 0.2826D-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 -0.000740966 -0.001745178 -0.000008899 2 1 0.000034230 0.000389004 -0.000192915 3 1 0.000258288 0.000206715 0.000264951 4 6 0.000290606 0.001326994 -0.000352783 5 1 0.000084844 -0.000177633 0.000416311 6 6 -0.000290314 0.001327047 0.000351497 7 1 -0.000085002 -0.000177960 -0.000415481 8 6 0.000741091 -0.001744592 0.000007075 9 1 -0.000034457 0.000388742 0.000194684 10 1 -0.000258318 0.000206862 -0.000264439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745178 RMS 0.000640024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001192569 RMS 0.000372573 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.33D-05 DEPred=-3.12D-05 R= 1.39D+00 SS= 1.41D+00 RLast= 1.62D-01 DXNew= 1.1160D+00 4.8641D-01 Trust test= 1.39D+00 RLast= 1.62D-01 DXMaxT set to 6.64D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.02166 0.02300 0.03155 0.03156 Eigenvalues --- 0.03502 0.03919 0.15912 0.16000 0.16000 Eigenvalues --- 0.16000 0.16282 0.17747 0.22000 0.23239 Eigenvalues --- 0.36368 0.36493 0.36795 0.36817 0.36857 Eigenvalues --- 0.36983 0.41049 0.62091 0.76400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.13466515D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74855 -0.28870 -1.30575 0.84591 Iteration 1 RMS(Cart)= 0.04262748 RMS(Int)= 0.00078353 Iteration 2 RMS(Cart)= 0.00122674 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07428 0.00001 0.00124 -0.00104 0.00020 2.07448 R2 2.07513 -0.00005 0.00112 -0.00128 -0.00016 2.07498 R3 2.52017 0.00119 0.00196 -0.00002 0.00194 2.52211 R4 2.08919 -0.00028 0.00121 -0.00150 -0.00029 2.08890 R5 2.74060 0.00006 -0.00204 0.00133 -0.00071 2.73989 R6 2.08919 -0.00028 0.00121 -0.00150 -0.00029 2.08890 R7 2.52017 0.00119 0.00196 -0.00002 0.00194 2.52211 R8 2.07428 0.00001 0.00124 -0.00104 0.00020 2.07448 R9 2.07513 -0.00005 0.00112 -0.00128 -0.00016 2.07498 A1 2.00257 0.00051 0.00003 0.00209 0.00212 2.00469 A2 2.13340 -0.00035 -0.00118 -0.00151 -0.00269 2.13071 A3 2.14722 -0.00016 0.00115 -0.00058 0.00057 2.14779 A4 2.09662 0.00020 -0.00138 -0.00054 -0.00191 2.09471 A5 2.18751 -0.00038 0.00146 -0.00002 0.00144 2.18895 A6 1.99904 0.00017 -0.00009 0.00055 0.00046 1.99950 A7 1.99904 0.00017 -0.00009 0.00055 0.00046 1.99950 A8 2.18751 -0.00038 0.00146 -0.00002 0.00145 2.18895 A9 2.09662 0.00020 -0.00138 -0.00054 -0.00191 2.09471 A10 2.13340 -0.00035 -0.00118 -0.00151 -0.00269 2.13071 A11 2.14722 -0.00016 0.00115 -0.00058 0.00057 2.14779 A12 2.00257 0.00051 0.00003 0.00209 0.00212 2.00469 D1 -0.00360 0.00015 0.00355 0.00215 0.00569 0.00209 D2 3.13057 0.00007 0.00351 0.00113 0.00464 3.13522 D3 3.14100 0.00027 0.00377 0.00322 0.00698 -3.13520 D4 -0.00801 0.00020 0.00373 0.00220 0.00593 -0.00207 D5 -2.78514 -0.00009 -0.07189 -0.01151 -0.08340 -2.86854 D6 0.36355 -0.00002 -0.07188 -0.01055 -0.08242 0.28113 D7 0.34941 -0.00016 -0.07193 -0.01248 -0.08441 0.26500 D8 -2.78509 -0.00009 -0.07191 -0.01151 -0.08342 -2.86852 D9 3.13050 0.00007 0.00353 0.00115 0.00468 3.13518 D10 -0.00804 0.00020 0.00374 0.00221 0.00595 -0.00209 D11 -0.00363 0.00015 0.00355 0.00216 0.00570 0.00207 D12 3.14101 0.00027 0.00376 0.00322 0.00698 -3.13520 Item Value Threshold Converged? Maximum Force 0.001193 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.119584 0.001800 NO RMS Displacement 0.042591 0.001200 NO Predicted change in Energy=-1.958895D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506068 -0.501796 0.015347 2 1 0 -2.597128 -0.437704 -0.087511 3 1 0 -1.117753 -1.513457 0.192610 4 6 0 -0.721944 0.575152 -0.065913 5 1 0 -1.167453 1.571711 -0.239981 6 6 0 0.721917 0.575160 0.066117 7 1 0 1.167407 1.571711 0.240272 8 6 0 1.506061 -0.501764 -0.015261 9 1 0 2.597123 -0.437659 0.087571 10 1 0 1.117763 -1.513415 -0.192620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097770 0.000000 3 H 1.098030 1.850477 0.000000 4 C 1.334642 2.131351 2.141444 0.000000 5 H 2.116431 2.470822 3.115744 1.105399 0.000000 6 C 2.475142 3.473550 2.786162 1.449885 2.157899 7 H 3.390795 4.279827 3.839594 2.157899 2.383740 8 C 3.012285 4.104325 2.819775 2.475141 3.390793 9 H 4.104328 5.197201 3.868937 3.473550 4.279823 10 H 2.819772 3.868930 2.268464 2.786161 3.839591 6 7 8 9 10 6 C 0.000000 7 H 1.105399 0.000000 8 C 1.334643 2.116432 0.000000 9 H 2.131352 2.470824 1.097770 0.000000 10 H 2.141444 3.115744 1.098030 1.850477 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 1.505590 -0.505836 -0.040816 2 1 0 2.598235 -0.441738 0.043547 3 1 0 1.114336 -1.517491 -0.211529 4 6 0 0.722945 0.571100 0.053773 5 1 0 1.171329 1.567654 0.220321 6 6 0 -0.722946 0.571099 -0.053778 7 1 0 -1.171332 1.567655 -0.220309 8 6 0 -1.505589 -0.505837 0.040816 9 1 0 -2.598236 -0.441738 -0.043514 10 1 0 -1.114332 -1.517493 0.211518 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8435690 5.8680576 4.6040128 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 70.0010057944 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=876022. SCF Done: E(RAM1) = 0.487888646121E-01 A.U. after 11 cycles Convg = 0.4781D-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 -0.000174776 -0.000574923 0.000013379 2 1 0.000095482 0.000198670 -0.000074368 3 1 0.000118899 0.000196841 0.000057868 4 6 -0.000151646 0.000333347 -0.000054628 5 1 0.000074081 -0.000154010 0.000123590 6 6 0.000151787 0.000333211 0.000053963 7 1 -0.000074039 -0.000153979 -0.000123133 8 6 0.000174702 -0.000574584 -0.000014426 9 1 -0.000095590 0.000198585 0.000075299 10 1 -0.000118899 0.000196841 -0.000057544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574923 RMS 0.000208634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000274542 RMS 0.000123412 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.84D-05 DEPred=-1.96D-05 R= 1.45D+00 SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.1160D+00 5.0336D-01 Trust test= 1.45D+00 RLast= 1.68D-01 DXMaxT set to 6.64D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.02164 0.02309 0.03155 0.03156 Eigenvalues --- 0.03245 0.03953 0.15801 0.15944 0.16000 Eigenvalues --- 0.16000 0.16000 0.16761 0.21809 0.22000 Eigenvalues --- 0.36251 0.36493 0.36745 0.36795 0.36857 Eigenvalues --- 0.36960 0.41028 0.62091 0.77171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.22920983D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65316 -0.78636 -0.10672 0.55095 -0.31104 Iteration 1 RMS(Cart)= 0.01678069 RMS(Int)= 0.00012129 Iteration 2 RMS(Cart)= 0.00019655 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07448 -0.00008 -0.00023 0.00001 -0.00022 2.07427 R2 2.07498 -0.00013 -0.00045 -0.00008 -0.00053 2.07445 R3 2.52211 0.00012 0.00073 -0.00029 0.00044 2.52255 R4 2.08890 -0.00019 -0.00060 -0.00001 -0.00061 2.08829 R5 2.73989 0.00003 0.00015 -0.00047 -0.00032 2.73957 R6 2.08890 -0.00019 -0.00060 -0.00001 -0.00061 2.08829 R7 2.52211 0.00012 0.00073 -0.00029 0.00044 2.52255 R8 2.07448 -0.00008 -0.00023 0.00001 -0.00022 2.07427 R9 2.07498 -0.00013 -0.00045 -0.00008 -0.00053 2.07445 A1 2.00469 0.00027 0.00170 0.00057 0.00227 2.00695 A2 2.13071 -0.00017 -0.00157 -0.00028 -0.00185 2.12885 A3 2.14779 -0.00011 -0.00013 -0.00029 -0.00041 2.14737 A4 2.09471 0.00010 -0.00068 0.00039 -0.00029 2.09441 A5 2.18895 -0.00018 0.00023 -0.00028 -0.00005 2.18890 A6 1.99950 0.00008 0.00046 -0.00011 0.00035 1.99984 A7 1.99950 0.00008 0.00045 -0.00011 0.00035 1.99984 A8 2.18895 -0.00018 0.00023 -0.00028 -0.00005 2.18890 A9 2.09471 0.00010 -0.00068 0.00039 -0.00029 2.09441 A10 2.13071 -0.00017 -0.00157 -0.00028 -0.00185 2.12885 A11 2.14779 -0.00011 -0.00013 -0.00028 -0.00041 2.14737 A12 2.00469 0.00027 0.00170 0.00057 0.00227 2.00695 D1 0.00209 0.00005 0.00336 -0.00074 0.00262 0.00471 D2 3.13522 0.00004 0.00338 -0.00055 0.00284 3.13805 D3 -3.13520 0.00007 0.00289 -0.00013 0.00276 -3.13244 D4 -0.00207 0.00006 0.00292 0.00006 0.00298 0.00090 D5 -2.86854 -0.00002 -0.03173 -0.00113 -0.03286 -2.90140 D6 0.28113 -0.00002 -0.03174 -0.00135 -0.03310 0.24804 D7 0.26500 -0.00003 -0.03172 -0.00095 -0.03267 0.23233 D8 -2.86852 -0.00002 -0.03173 -0.00117 -0.03290 -2.90142 D9 3.13518 0.00004 0.00339 -0.00050 0.00289 3.13807 D10 -0.00209 0.00006 0.00293 0.00006 0.00299 0.00090 D11 0.00207 0.00005 0.00336 -0.00073 0.00264 0.00471 D12 -3.13520 0.00007 0.00291 -0.00017 0.00274 -3.13246 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.047555 0.001800 NO RMS Displacement 0.016772 0.001200 NO Predicted change in Energy=-2.875152D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504415 -0.503206 0.009043 2 1 0 -2.595856 -0.437442 -0.087287 3 1 0 -1.113210 -1.516282 0.169336 4 6 0 -0.722342 0.576346 -0.060425 5 1 0 -1.170741 1.574492 -0.214816 6 6 0 0.722315 0.576355 0.060608 7 1 0 1.170693 1.574493 0.215112 8 6 0 1.504409 -0.503175 -0.008967 9 1 0 2.595847 -0.437400 0.087383 10 1 0 1.113224 -1.516243 -0.169356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097656 0.000000 3 H 1.097751 1.851483 0.000000 4 C 1.334877 2.130385 2.141181 0.000000 5 H 2.116195 2.468824 3.115087 1.105077 0.000000 6 C 2.475163 3.472738 2.785695 1.449718 2.157730 7 H 3.393449 4.280913 3.843331 2.157730 2.380578 8 C 3.008877 4.101539 2.812491 2.475163 3.393450 9 H 4.101538 5.194640 3.863653 3.472738 4.280914 10 H 2.812490 3.863654 2.252049 2.785695 3.843333 6 7 8 9 10 6 C 0.000000 7 H 1.105077 0.000000 8 C 1.334877 2.116195 0.000000 9 H 2.130385 2.468824 1.097656 0.000000 10 H 2.141181 3.115087 1.097751 1.851483 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 -1.504001 -0.507175 0.036282 2 1 0 -2.597009 -0.441405 -0.040244 3 1 0 -1.109964 -1.520247 0.189506 4 6 0 -0.723307 0.572366 -0.047410 5 1 0 -1.174423 1.570508 -0.193696 6 6 0 0.723307 0.572366 0.047407 7 1 0 1.174422 1.570507 0.193705 8 6 0 1.504001 -0.507175 -0.036284 9 1 0 2.597008 -0.441406 0.040256 10 1 0 1.109963 -1.520247 -0.189502 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8114755 5.8806491 4.6047896 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 70.0101473606 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=876022. SCF Done: E(RAM1) = 0.487854108307E-01 A.U. after 14 cycles Convg = 0.2388D-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 -0.000072920 -0.000075622 0.000011626 2 1 -0.000003734 0.000016733 -0.000001619 3 1 0.000013437 0.000005520 -0.000006939 4 6 -0.000143072 0.000041901 -0.000014926 5 1 -0.000004806 0.000011577 -0.000005698 6 6 0.000142901 0.000041846 0.000015389 7 1 0.000004792 0.000011627 0.000005147 8 6 0.000072941 -0.000075971 -0.000010303 9 1 0.000003828 0.000016787 0.000001064 10 1 -0.000013368 0.000005602 0.000006260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143072 RMS 0.000047855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000211824 RMS 0.000043966 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.45D-06 DEPred=-2.88D-06 R= 1.20D+00 SS= 1.41D+00 RLast= 6.64D-02 DXNew= 1.1160D+00 1.9918D-01 Trust test= 1.20D+00 RLast= 6.64D-02 DXMaxT set to 6.64D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00077 0.02164 0.02316 0.03155 0.03156 Eigenvalues --- 0.03264 0.03986 0.14597 0.15936 0.16000 Eigenvalues --- 0.16000 0.16000 0.16574 0.22000 0.22046 Eigenvalues --- 0.36384 0.36493 0.36795 0.36808 0.36857 Eigenvalues --- 0.37593 0.40117 0.62091 0.76762 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.01214875D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84769 0.24280 -0.09078 -0.01022 0.01050 Iteration 1 RMS(Cart)= 0.00104300 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07427 0.00000 0.00005 -0.00004 0.00001 2.07428 R2 2.07445 0.00000 0.00006 -0.00007 -0.00001 2.07444 R3 2.52255 0.00008 0.00011 0.00002 0.00013 2.52268 R4 2.08829 0.00001 0.00005 -0.00003 0.00003 2.08832 R5 2.73957 0.00021 0.00001 0.00049 0.00049 2.74006 R6 2.08829 0.00001 0.00005 -0.00003 0.00003 2.08832 R7 2.52255 0.00008 0.00011 0.00002 0.00013 2.52268 R8 2.07427 0.00000 0.00005 -0.00004 0.00001 2.07428 R9 2.07445 0.00000 0.00006 -0.00007 -0.00001 2.07444 A1 2.00695 0.00002 -0.00008 0.00023 0.00015 2.00710 A2 2.12885 -0.00001 0.00001 -0.00013 -0.00012 2.12874 A3 2.14737 -0.00001 0.00007 -0.00010 -0.00003 2.14734 A4 2.09441 -0.00002 -0.00007 -0.00004 -0.00011 2.09430 A5 2.18890 0.00004 0.00005 0.00012 0.00017 2.18907 A6 1.99984 -0.00002 0.00002 -0.00008 -0.00006 1.99978 A7 1.99984 -0.00002 0.00002 -0.00008 -0.00006 1.99978 A8 2.18890 0.00004 0.00005 0.00012 0.00017 2.18907 A9 2.09441 -0.00002 -0.00007 -0.00004 -0.00011 2.09430 A10 2.12885 -0.00001 0.00001 -0.00013 -0.00012 2.12874 A11 2.14737 -0.00001 0.00007 -0.00010 -0.00003 2.14734 A12 2.00695 0.00002 -0.00008 0.00023 0.00015 2.00710 D1 0.00471 0.00000 0.00020 -0.00012 0.00008 0.00479 D2 3.13805 0.00000 0.00008 0.00010 0.00018 3.13823 D3 -3.13244 -0.00001 0.00025 -0.00040 -0.00016 -3.13260 D4 0.00090 -0.00001 0.00012 -0.00019 -0.00006 0.00084 D5 -2.90140 0.00000 -0.00137 -0.00045 -0.00182 -2.90322 D6 0.24804 0.00000 -0.00125 -0.00065 -0.00189 0.24614 D7 0.23233 0.00000 -0.00148 -0.00024 -0.00173 0.23060 D8 -2.90142 0.00000 -0.00136 -0.00044 -0.00180 -2.90322 D9 3.13807 0.00000 0.00007 0.00008 0.00015 3.13822 D10 0.00090 -0.00001 0.00012 -0.00018 -0.00006 0.00084 D11 0.00471 0.00000 0.00020 -0.00012 0.00008 0.00479 D12 -3.13246 -0.00001 0.00025 -0.00038 -0.00013 -3.13259 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.002886 0.001800 NO RMS Displacement 0.001043 0.001200 YES Predicted change in Energy=-9.605387D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504683 -0.503279 0.008727 2 1 0 -2.596148 -0.437213 -0.087207 3 1 0 -1.113462 -1.516533 0.167809 4 6 0 -0.722502 0.576324 -0.060076 5 1 0 -1.170992 1.574609 -0.213397 6 6 0 0.722474 0.576332 0.060270 7 1 0 1.170945 1.574611 0.213687 8 6 0 1.504676 -0.503248 -0.008643 9 1 0 2.596140 -0.437170 0.087290 10 1 0 1.113475 -1.516494 -0.167829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097663 0.000000 3 H 1.097746 1.851573 0.000000 4 C 1.334947 2.130386 2.141222 0.000000 5 H 2.116201 2.468688 3.115091 1.105090 0.000000 6 C 2.475569 3.473078 2.786092 1.449978 2.157931 7 H 3.393909 4.281234 3.843929 2.157931 2.380561 8 C 3.009410 4.102108 2.812922 2.475569 3.393909 9 H 4.102109 5.195219 3.864280 3.473078 4.281233 10 H 2.812922 3.864279 2.252088 2.786092 3.843929 6 7 8 9 10 6 C 0.000000 7 H 1.105090 0.000000 8 C 1.334947 2.116201 0.000000 9 H 2.130386 2.468688 1.097663 0.000000 10 H 2.141222 3.115091 1.097746 1.851573 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 1.504273 -0.507216 -0.036032 2 1 0 2.597301 -0.441145 0.040051 3 1 0 1.110234 -1.520467 -0.188029 4 6 0 0.723462 0.572375 0.047031 5 1 0 1.174656 1.570657 0.192226 6 6 0 -0.723462 0.572375 -0.047032 7 1 0 -1.174657 1.570658 -0.192222 8 6 0 -1.504273 -0.507216 0.036032 9 1 0 -2.597301 -0.441144 -0.040045 10 1 0 -1.110234 -1.520466 0.188030 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8118923 5.8788140 4.6033839 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 70.0068310009 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=876022. SCF Done: E(RAM1) = 0.487853565854E-01 A.U. after 14 cycles Convg = 0.2286D-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 0.000029887 0.000019523 -0.000007080 2 1 0.000003739 0.000008417 0.000007020 3 1 0.000006704 0.000007165 -0.000002847 4 6 0.000034573 -0.000035112 0.000002026 5 1 0.000013156 -0.000000034 -0.000001635 6 6 -0.000034527 -0.000035067 -0.000002166 7 1 -0.000013148 -0.000000055 0.000001839 8 6 -0.000029900 0.000019646 0.000006428 9 1 -0.000003766 0.000008387 -0.000006726 10 1 -0.000006719 0.000007132 0.000003141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035112 RMS 0.000016664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000087547 RMS 0.000021306 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -5.42D-08 DEPred=-9.61D-08 R= 5.65D-01 Trust test= 5.65D-01 RLast= 3.70D-03 DXMaxT set to 6.64D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.02164 0.02321 0.03155 0.03156 Eigenvalues --- 0.03302 0.04000 0.13431 0.15955 0.16000 Eigenvalues --- 0.16000 0.16000 0.16667 0.22000 0.22217 Eigenvalues --- 0.36493 0.36663 0.36795 0.36806 0.36857 Eigenvalues --- 0.39597 0.54083 0.62091 0.87673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.82395513D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74906 0.27668 -0.03154 0.00957 -0.00377 Iteration 1 RMS(Cart)= 0.00034612 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07428 0.00000 -0.00001 0.00000 -0.00001 2.07427 R2 2.07444 0.00000 -0.00001 -0.00001 -0.00001 2.07442 R3 2.52268 -0.00005 -0.00003 -0.00001 -0.00004 2.52264 R4 2.08832 -0.00001 -0.00002 0.00001 -0.00001 2.08831 R5 2.74006 -0.00009 -0.00014 0.00001 -0.00013 2.73993 R6 2.08832 -0.00001 -0.00002 0.00001 -0.00001 2.08831 R7 2.52268 -0.00005 -0.00003 -0.00001 -0.00004 2.52264 R8 2.07428 0.00000 -0.00001 0.00000 -0.00001 2.07427 R9 2.07444 0.00000 -0.00001 -0.00001 -0.00001 2.07442 A1 2.00710 0.00001 0.00000 0.00007 0.00007 2.00717 A2 2.12874 0.00000 0.00000 -0.00004 -0.00004 2.12869 A3 2.14734 -0.00001 0.00000 -0.00003 -0.00003 2.14731 A4 2.09430 0.00002 0.00002 0.00004 0.00006 2.09436 A5 2.18907 -0.00001 -0.00004 0.00003 -0.00001 2.18906 A6 1.99978 -0.00001 0.00002 -0.00007 -0.00005 1.99973 A7 1.99978 -0.00001 0.00002 -0.00007 -0.00005 1.99973 A8 2.18907 -0.00001 -0.00004 0.00003 -0.00001 2.18906 A9 2.09430 0.00002 0.00002 0.00004 0.00006 2.09436 A10 2.12874 0.00000 0.00000 -0.00004 -0.00004 2.12869 A11 2.14734 -0.00001 0.00000 -0.00003 -0.00003 2.14731 A12 2.00710 0.00001 0.00000 0.00007 0.00007 2.00717 D1 0.00479 -0.00001 0.00002 -0.00016 -0.00014 0.00465 D2 3.13823 -0.00001 0.00003 -0.00021 -0.00018 3.13805 D3 -3.13260 0.00000 0.00006 -0.00008 -0.00003 -3.13262 D4 0.00084 0.00000 0.00006 -0.00013 -0.00006 0.00077 D5 -2.90322 0.00000 -0.00021 -0.00038 -0.00059 -2.90381 D6 0.24614 0.00000 -0.00022 -0.00034 -0.00056 0.24559 D7 0.23060 0.00000 -0.00020 -0.00042 -0.00062 0.22998 D8 -2.90322 0.00000 -0.00021 -0.00038 -0.00059 -2.90381 D9 3.13822 -0.00001 0.00004 -0.00020 -0.00017 3.13805 D10 0.00084 0.00000 0.00006 -0.00013 -0.00007 0.00077 D11 0.00479 -0.00001 0.00003 -0.00016 -0.00014 0.00465 D12 -3.13259 0.00000 0.00005 -0.00008 -0.00003 -3.13262 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001013 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-1.441545D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3349 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.1051 -DE/DX = 0.0 ! ! R5 R(4,6) 1.45 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.1051 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3349 -DE/DX = -0.0001 ! ! R8 R(8,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9985 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9676 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0336 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9947 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.4247 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5792 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5792 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.4247 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.9947 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.9676 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0336 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9985 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.2746 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.8072 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.4846 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0481 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -166.3424 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 14.103 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 13.2125 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -166.3421 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 179.8068 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.0482 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.2744 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -179.4842 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504683 -0.503279 0.008727 2 1 0 -2.596148 -0.437213 -0.087207 3 1 0 -1.113462 -1.516533 0.167809 4 6 0 -0.722502 0.576324 -0.060076 5 1 0 -1.170992 1.574609 -0.213397 6 6 0 0.722474 0.576332 0.060270 7 1 0 1.170945 1.574611 0.213687 8 6 0 1.504676 -0.503248 -0.008643 9 1 0 2.596140 -0.437170 0.087290 10 1 0 1.113475 -1.516494 -0.167829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097663 0.000000 3 H 1.097746 1.851573 0.000000 4 C 1.334947 2.130386 2.141222 0.000000 5 H 2.116201 2.468688 3.115091 1.105090 0.000000 6 C 2.475569 3.473078 2.786092 1.449978 2.157931 7 H 3.393909 4.281234 3.843929 2.157931 2.380561 8 C 3.009410 4.102108 2.812922 2.475569 3.393909 9 H 4.102109 5.195219 3.864280 3.473078 4.281233 10 H 2.812922 3.864279 2.252088 2.786092 3.843929 6 7 8 9 10 6 C 0.000000 7 H 1.105090 0.000000 8 C 1.334947 2.116201 0.000000 9 H 2.130386 2.468688 1.097663 0.000000 10 H 2.141222 3.115091 1.097746 1.851573 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 1.504273 -0.507216 -0.036032 2 1 0 2.597301 -0.441145 0.040051 3 1 0 1.110234 -1.520467 -0.188029 4 6 0 0.723462 0.572375 0.047031 5 1 0 1.174656 1.570657 0.192226 6 6 0 -0.723462 0.572375 -0.047032 7 1 0 -1.174657 1.570658 -0.192222 8 6 0 -1.504273 -0.507216 0.036032 9 1 0 -2.597301 -0.441144 -0.040045 10 1 0 -1.110234 -1.520466 0.188030 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8118923 5.8788140 4.6033839 ********************************************************************** 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 -- -1.32743 -1.12529 -0.88739 -0.70177 -0.61899 Alpha occ. eigenvalues -- -0.55057 -0.51617 -0.45262 -0.43704 -0.43590 Alpha occ. eigenvalues -- -0.34456 Alpha virt. eigenvalues -- 0.01797 0.08354 0.14490 0.14596 0.15714 Alpha virt. eigenvalues -- 0.16974 0.18687 0.18993 0.20824 0.21069 Alpha virt. eigenvalues -- 0.21955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208345 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887340 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887837 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136756 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.879723 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136756 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 0.879723 0.000000 0.000000 0.000000 8 C 0.000000 4.208345 0.000000 0.000000 9 H 0.000000 0.000000 0.887339 0.000000 10 H 0.000000 0.000000 0.000000 0.887837 Mulliken atomic charges: 1 1 C -0.208345 2 H 0.112660 3 H 0.112163 4 C -0.136756 5 H 0.120277 6 C -0.136756 7 H 0.120277 8 C -0.208345 9 H 0.112661 10 H 0.112163 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016479 4 C -0.016479 6 C -0.016479 8 C 0.016479 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= -0.0354 Z= 0.0000 Tot= 0.0354 N-N= 7.000683100092D+01 E-N=-1.117218659588D+02 KE=-1.339873292896D+01 1|1|UNPC-CHWS-265|FOpt|RAM1|ZDO|C4H6|BYL109|09-Nov-2011|0||# opt am1 g eom=connectivity||Opt cis-butadiene am1||0,1|C,-1.5046830437,-0.503278 5779,0.0087273585|H,-2.5961477257,-0.4372129814,-0.0872066861|H,-1.113 4618429,-1.5165332461,0.1678088983|C,-0.7225016073,0.5763238648,-0.060 0763239|H,-1.1709922543,1.5746092681,-0.2133965019|C,0.7224736844,0.57 6331895,0.0602704066|H,1.1709450645,1.5746111348,0.2136869379|C,1.5046 763482,-0.5032482194,-0.0086431145|H,2.5961403309,-0.4371701159,0.0872 902167|H,1.1134750559,-1.5164941321,-0.1678294315||Version=IA32W-G09Re vB.01|State=1-A|HF=0.0487854|RMSD=2.286e-009|RMSF=1.666e-005|Dipole=0. 0000005,-0.013908,-0.0000046|PG=C01 [X(C4H6)]||@ UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 17:30:52 2011.