Entering Link 1 = C:\G09W\l1.exe PID= 3736. 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 03-Dec-2012 ****************************************** %mem=750MB %chk=H:\Labs\3rdyearlab\DielsAlder\cisbutadiene_opt.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; ---------------- Cisbutadiene_opt ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.8304 0.3389 0. C 1.13275 1.54741 -0.0012 C -0.26208 1.54733 -0.00168 C -0.95968 0.33912 -0.00068 H 1.68295 2.49955 -0.00126 H -0.8122 2.49961 -0.00263 H 3.00387 -0.11429 -0.43008 H 1.33577 -0.56598 -0.80176 H -0.49723 -0.36055 -0.87918 H -1.82031 0.31523 -0.69744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3954 estimate D2E/DX2 ! ! R2 R(1,7) 1.3294 estimate D2E/DX2 ! ! R3 R(1,8) 1.3062 estimate D2E/DX2 ! ! R4 R(2,3) 1.3948 estimate D2E/DX2 ! ! R5 R(2,5) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3951 estimate D2E/DX2 ! ! R7 R(3,6) 1.0998 estimate D2E/DX2 ! ! R8 R(4,9) 1.2146 estimate D2E/DX2 ! ! R9 R(4,10) 1.1076 estimate D2E/DX2 ! ! A1 A(2,1,7) 137.4136 estimate D2E/DX2 ! ! A2 A(2,1,8) 114.2107 estimate D2E/DX2 ! ! A3 A(7,1,8) 84.2339 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.994 estimate D2E/DX2 ! ! A5 A(1,2,5) 119.9811 estimate D2E/DX2 ! ! A6 A(3,2,5) 120.0249 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0047 estimate D2E/DX2 ! ! A8 A(2,3,6) 120.0113 estimate D2E/DX2 ! ! A9 A(4,3,6) 119.984 estimate D2E/DX2 ! ! A10 A(3,4,9) 107.9378 estimate D2E/DX2 ! ! A11 A(3,4,10) 114.002 estimate D2E/DX2 ! ! A12 A(9,4,10) 80.1202 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 151.3853 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -28.6452 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 42.3331 estimate D2E/DX2 ! ! D4 D(8,1,2,5) -137.6974 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 0.0131 estimate D2E/DX2 ! ! D6 D(1,2,3,6) -179.9995 estimate D2E/DX2 ! ! D7 D(5,2,3,4) -179.9563 estimate D2E/DX2 ! ! D8 D(5,2,3,6) 0.0311 estimate D2E/DX2 ! ! D9 D(2,3,4,9) -49.5538 estimate D2E/DX2 ! ! D10 D(2,3,4,10) -136.4998 estimate D2E/DX2 ! ! D11 D(6,3,4,9) 130.4589 estimate D2E/DX2 ! ! D12 D(6,3,4,10) 43.5128 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 1.830403 0.338899 0.000000 2 6 0 1.132749 1.547408 -0.001199 3 6 0 -0.262076 1.547330 -0.001678 4 6 0 -0.959677 0.339124 -0.000682 5 1 0 1.682949 2.499551 -0.001258 6 1 0 -0.812198 2.499611 -0.002631 7 1 0 3.003870 -0.114295 -0.430083 8 1 0 1.335768 -0.565977 -0.801757 9 1 0 -0.497232 -0.360550 -0.879176 10 1 0 -1.820313 0.315233 -0.697439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395427 0.000000 3 C 2.416356 1.394825 0.000000 4 C 2.790080 2.416236 1.395138 0.000000 5 H 2.165678 1.099680 2.165606 3.413344 0.000000 6 H 3.413506 2.165528 1.099761 2.165516 2.495147 7 H 1.329428 2.538954 3.689299 4.012440 2.959883 8 H 1.306245 2.269031 2.767543 2.594224 3.187286 9 H 2.584581 2.658568 2.113127 1.214557 3.701905 10 H 3.716814 3.274687 2.104815 1.107581 4.186735 6 7 8 9 10 6 H 0.000000 7 H 4.645168 0.000000 8 H 3.827556 1.767688 0.000000 9 H 3.007998 3.538366 1.846099 0.000000 10 H 2.504108 4.850640 3.278454 1.496748 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 -1.413885 -0.463384 -0.163587 2 6 0 -0.653950 0.690153 0.034073 3 6 0 0.738894 0.620520 0.008096 4 6 0 1.372249 -0.602248 -0.215756 5 1 0 -1.153527 1.653920 0.209776 6 1 0 1.338092 1.529463 0.163849 7 1 0 -2.605107 -0.925573 0.203494 8 1 0 -0.959305 -1.517629 0.459471 9 1 0 0.882618 -1.420393 0.536607 10 1 0 2.237376 -0.790031 0.449848 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9571899 6.5981996 4.8933264 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A 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 69.7431579023 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=879868. SCF Done: E(RAM1) = 0.235082701944 A.U. after 14 cycles Convg = 0.3563D-08 -V/T = 1.0179 ********************************************************************** 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 -- -1.32645 -1.06356 -0.87743 -0.68562 -0.59969 Alpha occ. eigenvalues -- -0.54757 -0.48405 -0.43717 -0.40761 -0.39305 Alpha occ. eigenvalues -- -0.32573 Alpha virt. eigenvalues -- -0.02428 0.05542 0.09149 0.11948 0.13225 Alpha virt. eigenvalues -- 0.15930 0.16469 0.18375 0.19407 0.19658 Alpha virt. eigenvalues -- 0.21095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.193273 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.137478 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.078742 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.233314 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872419 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874685 7 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.863845 0.000000 0.000000 0.000000 8 H 0.000000 0.917450 0.000000 0.000000 9 H 0.000000 0.000000 0.921190 0.000000 10 H 0.000000 0.000000 0.000000 0.907605 Mulliken atomic charges: 1 1 C -0.193273 2 C -0.137478 3 C -0.078742 4 C -0.233314 5 H 0.127581 6 H 0.125315 7 H 0.136155 8 H 0.082550 9 H 0.078810 10 H 0.092395 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025432 2 C -0.009897 3 C 0.046573 4 C -0.062108 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7837 Y= 0.3934 Z= 1.7796 Tot= 1.9839 N-N= 6.974315790231D+01 E-N=-1.116172981427D+02 KE=-1.310302331448D+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 0.020410211 -0.033654566 -0.137265320 2 6 0.091996016 -0.060892973 0.011199704 3 6 -0.063343891 -0.045278256 0.013807405 4 6 0.035862620 0.035354084 -0.128169440 5 1 0.000529241 0.001277596 0.009689109 6 1 0.000581740 0.002343845 0.009088858 7 1 -0.067432898 0.052542989 0.052071695 8 1 0.011774902 0.044552500 0.069752155 9 1 0.009503146 -0.005195195 0.061502278 10 1 -0.039881087 0.008949975 0.038323557 ------------------------------------------------------------------- Cartesian Forces: Max 0.137265320 RMS 0.052324629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.094279279 RMS 0.035722258 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 --- 0.02149 0.02153 0.02153 0.02155 0.02157 Eigenvalues --- 0.04334 0.07557 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17200 0.18291 Eigenvalues --- 0.22000 0.22000 0.23632 0.32858 0.33709 Eigenvalues --- 0.33718 0.46387 0.46436 0.46489 RFO step: Lambda=-1.36777363D-01 EMin= 2.14924760D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.10103938 RMS(Int)= 0.00535863 Iteration 2 RMS(Cart)= 0.00585942 RMS(Int)= 0.00177153 Iteration 3 RMS(Cart)= 0.00002509 RMS(Int)= 0.00177141 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00177141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63697 -0.07258 0.00000 -0.06393 -0.06393 2.57305 R2 2.51226 -0.09428 0.00000 -0.16154 -0.16154 2.35072 R3 2.46845 -0.07813 0.00000 -0.12931 -0.12931 2.33914 R4 2.63584 0.05728 0.00000 0.05037 0.05037 2.68620 R5 2.07809 0.00137 0.00000 0.00153 0.00153 2.07962 R6 2.63643 -0.03663 0.00000 -0.03224 -0.03224 2.60419 R7 2.07825 0.00173 0.00000 0.00193 0.00193 2.08018 R8 2.29518 -0.03787 0.00000 -0.05370 -0.05370 2.24148 R9 2.09302 0.00669 0.00000 0.00760 0.00760 2.10063 A1 2.39832 -0.02385 0.00000 -0.03428 -0.03428 2.36404 A2 1.99335 0.01739 0.00000 0.04364 0.04364 2.03699 A3 1.47016 0.02481 0.00000 0.06073 0.06072 1.53088 A4 2.09429 0.02706 0.00000 0.04013 0.04009 2.13438 A5 2.09407 -0.01335 0.00000 -0.01975 -0.01979 2.07428 A6 2.09483 -0.01371 0.00000 -0.02039 -0.02043 2.07440 A7 2.09448 0.03273 0.00000 0.04853 0.04844 2.14291 A8 2.09459 -0.01810 0.00000 -0.02737 -0.02746 2.06713 A9 2.09411 -0.01462 0.00000 -0.02117 -0.02126 2.07285 A10 1.88387 0.04210 0.00000 0.08887 0.08550 1.96937 A11 1.98971 0.03190 0.00000 0.06655 0.06370 2.05341 A12 1.39836 0.03830 0.00000 0.10488 0.09777 1.49613 D1 2.64217 0.02113 0.00000 0.06157 0.06158 2.70375 D2 -0.49995 0.01596 0.00000 0.04429 0.04429 -0.45566 D3 0.73885 -0.02360 0.00000 -0.06982 -0.06982 0.66903 D4 -2.40327 -0.02877 0.00000 -0.08710 -0.08710 -2.49038 D5 0.00023 0.00101 0.00000 0.00336 0.00334 0.00357 D6 -3.14158 -0.00673 0.00000 -0.02248 -0.02245 3.11915 D7 -3.14083 0.00618 0.00000 0.02065 0.02063 -3.12021 D8 0.00054 -0.00155 0.00000 -0.00519 -0.00517 -0.00463 D9 -0.86488 0.03186 0.00000 0.07624 0.07910 -0.78577 D10 -2.38237 -0.03924 0.00000 -0.10091 -0.10382 -2.48619 D11 2.27694 0.03959 0.00000 0.10207 0.10498 2.38192 D12 0.75944 -0.03151 0.00000 -0.07507 -0.07794 0.68150 Item Value Threshold Converged? Maximum Force 0.094279 0.000450 NO RMS Force 0.035722 0.000300 NO Maximum Displacement 0.238340 0.001800 NO RMS Displacement 0.099565 0.001200 NO Predicted change in Energy=-6.292018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.882415 0.340809 -0.041748 2 6 0 1.166633 1.498851 -0.018415 3 6 0 -0.254699 1.513471 -0.032582 4 6 0 -1.012381 0.362883 -0.066671 5 1 0 1.707135 2.456256 0.029652 6 1 0 -0.769373 2.485610 0.009622 7 1 0 3.024503 0.011829 -0.408916 8 1 0 1.444136 -0.569872 -0.756428 9 1 0 -0.612223 -0.428660 -0.854235 10 1 0 -1.941903 0.375153 -0.676181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361598 0.000000 3 C 2.437719 1.421478 0.000000 4 C 2.894988 2.457815 1.378078 0.000000 5 H 2.123897 1.100490 2.177501 3.433258 0.000000 6 H 3.410981 2.173154 1.100783 2.137953 2.476763 7 H 1.243948 2.411515 3.626255 4.066547 2.811232 8 H 1.237819 2.213885 2.783938 2.716666 3.137601 9 H 2.734124 2.752857 2.138881 1.186138 3.805709 10 H 3.876737 3.370215 2.134630 1.111604 4.259656 6 7 8 9 10 6 H 0.000000 7 H 4.548435 0.000000 8 H 3.849990 1.719506 0.000000 9 H 3.043668 3.690273 2.063521 0.000000 10 H 2.509817 4.986845 3.516358 1.563927 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 -1.450903 -0.477238 -0.140859 2 6 0 -0.694623 0.641974 0.030471 3 6 0 0.726324 0.608701 0.010441 4 6 0 1.442756 -0.551846 -0.186932 5 1 0 -1.201259 1.608449 0.173027 6 1 0 1.274627 1.555145 0.134265 7 1 0 -2.596682 -0.831953 0.188950 8 1 0 -1.031728 -1.517535 0.382849 9 1 0 1.029890 -1.461995 0.451890 10 1 0 2.383830 -0.681661 0.390295 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2913631 6.2182211 4.7404751 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A 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 69.6780391648 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=879868. SCF Done: E(RAM1) = 0.171270034037 A.U. after 13 cycles Convg = 0.2379D-08 -V/T = 1.0130 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 0.024540678 -0.043280119 -0.117325594 2 6 0.050726317 -0.033306982 0.012579167 3 6 -0.040771477 -0.034910342 0.012940691 4 6 0.031414558 0.021580685 -0.116735494 5 1 -0.001665494 0.003140258 0.008079625 6 1 0.001622343 0.002610235 0.007425418 7 1 -0.051634490 0.040062270 0.044231924 8 1 0.001033108 0.033668571 0.056777613 9 1 0.010916665 -0.000951803 0.054224039 10 1 -0.026182208 0.011387228 0.037802610 ------------------------------------------------------------------- Cartesian Forces: Max 0.117325594 RMS 0.042521636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.071057146 RMS 0.026347340 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.38D-02 DEPred=-6.29D-02 R= 1.01D+00 SS= 1.41D+00 RLast= 3.75D-01 DXNew= 5.0454D-01 1.1241D+00 Trust test= 1.01D+00 RLast= 3.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.592 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.18705695 RMS(Int)= 0.03827575 Iteration 2 RMS(Cart)= 0.03694868 RMS(Int)= 0.01169207 Iteration 3 RMS(Cart)= 0.00044935 RMS(Int)= 0.01168522 Iteration 4 RMS(Cart)= 0.00001351 RMS(Int)= 0.01168522 Iteration 5 RMS(Cart)= 0.00000060 RMS(Int)= 0.01168522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57305 -0.03932 -0.12786 0.00000 -0.12786 2.44519 R2 2.35072 -0.07106 -0.32307 0.00000 -0.32307 2.02765 R3 2.33914 -0.05792 -0.25861 0.00000 -0.25861 2.08052 R4 2.68620 0.02304 0.10073 0.00000 0.10073 2.78694 R5 2.07962 0.00227 0.00306 0.00000 0.00306 2.08268 R6 2.60419 -0.03500 -0.06448 0.00000 -0.06448 2.53971 R7 2.08018 0.00183 0.00386 0.00000 0.00386 2.08404 R8 2.24148 -0.03169 -0.10741 0.00000 -0.10741 2.13407 R9 2.10063 0.00129 0.01521 0.00000 0.01521 2.11583 A1 2.36404 -0.02180 -0.06856 0.00000 -0.07062 2.29342 A2 2.03699 0.01303 0.08727 0.00000 0.08506 2.12205 A3 1.53088 0.02694 0.12144 0.00000 0.11876 1.64964 A4 2.13438 0.01034 0.08017 0.00000 0.07994 2.21431 A5 2.07428 -0.00209 -0.03958 0.00000 -0.03981 2.03447 A6 2.07440 -0.00830 -0.04086 0.00000 -0.04109 2.03331 A7 2.14291 0.01160 0.09687 0.00000 0.09637 2.23928 A8 2.06713 -0.00875 -0.05492 0.00000 -0.05542 2.01171 A9 2.07285 -0.00296 -0.04252 0.00000 -0.04303 2.02982 A10 1.96937 0.02870 0.17100 0.00000 0.14068 2.11006 A11 2.05341 0.02039 0.12740 0.00000 0.09800 2.15141 A12 1.49613 0.03108 0.19553 0.00000 0.15141 1.64754 D1 2.70375 0.01911 0.12315 0.00000 0.12380 2.82755 D2 -0.45566 0.01573 0.08859 0.00000 0.08922 -0.36644 D3 0.66903 -0.02366 -0.13964 0.00000 -0.14027 0.52876 D4 -2.49038 -0.02705 -0.17421 0.00000 -0.17486 -2.66523 D5 0.00357 0.00086 0.00668 0.00000 0.00657 0.01014 D6 3.11915 -0.00437 -0.04491 0.00000 -0.04478 3.07437 D7 -3.12021 0.00418 0.04125 0.00000 0.04112 -3.07908 D8 -0.00463 -0.00105 -0.01034 0.00000 -0.01023 -0.01486 D9 -0.78577 0.03112 0.15821 0.00000 0.17186 -0.61391 D10 -2.48619 -0.03396 -0.20763 0.00000 -0.22149 -2.70768 D11 2.38192 0.03644 0.20996 0.00000 0.22381 2.60573 D12 0.68150 -0.02864 -0.15588 0.00000 -0.16954 0.51196 Item Value Threshold Converged? Maximum Force 0.071057 0.000450 NO RMS Force 0.026347 0.000300 NO Maximum Displacement 0.437526 0.001800 NO RMS Displacement 0.186456 0.001200 NO Predicted change in Energy=-7.528021D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.982599 0.347736 -0.121365 2 6 0 1.229613 1.398371 -0.062561 3 6 0 -0.244216 1.434092 -0.101795 4 6 0 -1.100289 0.402194 -0.194250 5 1 0 1.741370 2.364346 0.077586 6 1 0 -0.694456 2.432314 0.028847 7 1 0 3.024726 0.233453 -0.349860 8 1 0 1.673431 -0.553102 -0.673663 9 1 0 -0.843752 -0.510985 -0.807122 10 1 0 -2.134782 0.497915 -0.611719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.293940 0.000000 3 C 2.477752 1.474784 0.000000 4 C 3.084230 2.537352 1.343958 0.000000 5 H 2.040708 1.102109 2.200023 3.463952 0.000000 6 H 3.396270 2.186191 1.102828 2.082273 2.437261 7 H 1.072986 2.159168 3.491282 4.131397 2.523969 8 H 1.100966 2.092527 2.820167 2.972533 3.013386 9 H 3.032478 2.915279 2.154125 1.129300 3.966496 10 H 4.149195 3.525840 2.170412 1.119651 4.356978 6 7 8 9 10 6 H 0.000000 7 H 4.337133 0.000000 8 H 3.874676 1.596720 0.000000 9 H 3.063355 3.965905 2.521070 0.000000 10 H 2.495349 5.172913 3.951070 1.650097 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 -1.526978 -0.479820 -0.097561 2 6 0 -0.757292 0.553144 0.024300 3 6 0 0.717427 0.563800 0.015416 4 6 0 1.557088 -0.475573 -0.129138 5 1 0 -1.255720 1.533456 0.096427 6 1 0 1.181193 1.563007 0.067730 7 1 0 -2.562670 -0.625295 0.142183 8 1 0 -1.215808 -1.475522 0.254400 9 1 0 1.304803 -1.488982 0.300598 10 1 0 2.606732 -0.475969 0.260561 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6089966 5.5946493 4.4859301 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A 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 69.7802492984 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=879868. SCF Done: E(RAM1) = 0.105371735101 A.U. after 12 cycles Convg = 0.6869D-08 -V/T = 1.0079 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 0.017460151 -0.055833557 -0.061182260 2 6 -0.047647858 0.044763872 0.018415556 3 6 0.006282165 -0.007368932 0.014971344 4 6 0.007145061 -0.000978547 -0.083894543 5 1 -0.005891125 0.007889410 0.005013767 6 1 0.003875370 0.004157545 0.003968879 7 1 0.031375977 0.017739634 0.020907316 8 1 -0.023653485 -0.018233678 0.017629844 9 1 0.014711285 -0.005064723 0.032599689 10 1 -0.003657541 0.012928977 0.031570408 ------------------------------------------------------------------- Cartesian Forces: Max 0.083894543 RMS 0.028739165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061419836 RMS 0.018584619 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02150 0.02153 0.02157 0.02159 0.02174 Eigenvalues --- 0.03259 0.04480 0.14887 0.15981 0.15993 Eigenvalues --- 0.16000 0.16000 0.16033 0.17852 0.21318 Eigenvalues --- 0.21980 0.23365 0.24314 0.32902 0.33707 Eigenvalues --- 0.33725 0.44997 0.46473 0.54687 RFO step: Lambda=-6.00468671D-02 EMin= 2.15038385D-02 Quartic linear search produced a step of 0.13752. Iteration 1 RMS(Cart)= 0.08468526 RMS(Int)= 0.02171989 Iteration 2 RMS(Cart)= 0.01359640 RMS(Int)= 0.01069784 Iteration 3 RMS(Cart)= 0.00044314 RMS(Int)= 0.01068784 Iteration 4 RMS(Cart)= 0.00000843 RMS(Int)= 0.01068784 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.01068784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44519 0.06142 -0.01758 0.11674 0.09916 2.54435 R2 2.02765 0.02413 -0.04443 0.10675 0.06232 2.08997 R3 2.08052 0.01272 -0.03556 0.05540 0.01984 2.10036 R4 2.78694 -0.02823 0.01385 -0.05555 -0.04170 2.74524 R5 2.08268 0.00482 0.00042 0.01201 0.01243 2.09511 R6 2.53971 -0.01552 -0.00887 -0.02958 -0.03845 2.50126 R7 2.08404 0.00265 0.00053 0.00656 0.00710 2.09114 R8 2.13407 -0.01025 -0.01477 -0.03315 -0.04792 2.08615 R9 2.11583 -0.00729 0.00209 -0.01907 -0.01698 2.09885 A1 2.29342 -0.01561 -0.00971 -0.03357 -0.05775 2.23567 A2 2.12205 0.00546 0.01170 0.06053 0.05768 2.17973 A3 1.64964 0.02556 0.01633 0.15945 0.16038 1.81002 A4 2.21431 -0.00610 0.01099 -0.02496 -0.01403 2.20028 A5 2.03447 0.01226 -0.00547 0.05403 0.04848 2.08294 A6 2.03331 -0.00622 -0.00565 -0.02965 -0.03535 1.99795 A7 2.23928 -0.01155 0.01325 -0.04499 -0.03189 2.20740 A8 2.01171 0.00010 -0.00762 -0.00337 -0.01112 2.00059 A9 2.02982 0.01131 -0.00592 0.04706 0.04097 2.07079 A10 2.11006 0.00931 0.01935 0.08915 0.07838 2.18843 A11 2.15141 0.00035 0.01348 0.04864 0.03197 2.18339 A12 1.64754 0.02244 0.02082 0.17197 0.15918 1.80672 D1 2.82755 0.01687 0.01702 0.16621 0.18551 3.01306 D2 -0.36644 0.01527 0.01227 0.15178 0.16593 -0.20051 D3 0.52876 -0.02089 -0.01929 -0.21767 -0.23885 0.28991 D4 -2.66523 -0.02248 -0.02405 -0.23210 -0.25843 -2.92366 D5 0.01014 0.00029 0.00090 0.00291 0.00381 0.01395 D6 3.07437 -0.00150 -0.00616 -0.01594 -0.02168 3.05269 D7 -3.07908 0.00140 0.00566 0.01514 0.02038 -3.05871 D8 -0.01486 -0.00039 -0.00141 -0.00371 -0.00511 -0.01997 D9 -0.61391 0.02349 0.02363 0.21891 0.24842 -0.36549 D10 -2.70768 -0.02315 -0.03046 -0.20721 -0.24395 -2.95163 D11 2.60573 0.02573 0.03078 0.23987 0.27693 2.88266 D12 0.51196 -0.02090 -0.02331 -0.18625 -0.21544 0.29652 Item Value Threshold Converged? Maximum Force 0.061420 0.000450 NO RMS Force 0.018585 0.000300 NO Maximum Displacement 0.237918 0.001800 NO RMS Displacement 0.091552 0.001200 NO Predicted change in Energy=-4.750888D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.968830 0.317044 -0.225148 2 6 0 1.204438 1.417643 -0.093943 3 6 0 -0.246571 1.462627 -0.148195 4 6 0 -1.059842 0.432593 -0.320151 5 1 0 1.685618 2.388528 0.140642 6 1 0 -0.685656 2.454458 0.070903 7 1 0 3.070547 0.256490 -0.300755 8 1 0 1.622291 -0.651080 -0.647048 9 1 0 -0.777156 -0.538117 -0.763432 10 1 0 -2.148255 0.506145 -0.528775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346414 0.000000 3 C 2.495253 1.452719 0.000000 4 C 3.032364 2.479608 1.323612 0.000000 5 H 2.122512 1.108684 2.161960 3.402287 0.000000 6 H 3.420889 2.162085 1.106584 2.093054 2.373215 7 H 1.105966 2.207580 3.532890 4.134186 2.580396 8 H 1.111465 2.181776 2.865181 2.911193 3.140650 9 H 2.926003 2.863552 2.159401 1.103942 3.930376 10 H 4.132595 3.501494 2.162430 1.110665 4.323201 6 7 8 9 10 6 H 0.000000 7 H 4.367866 0.000000 8 H 3.935282 1.743860 0.000000 9 H 3.108052 3.956044 2.404923 0.000000 10 H 2.508930 5.229743 3.945907 1.739385 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 -1.524889 -0.490711 -0.053573 2 6 0 -0.718790 0.585118 0.021432 3 6 0 0.733817 0.567144 0.020415 4 6 0 1.507411 -0.503153 -0.068836 5 1 0 -1.165580 1.599790 0.022307 6 1 0 1.207311 1.567112 0.000554 7 1 0 -2.624830 -0.528104 0.055482 8 1 0 -1.205789 -1.538588 0.134803 9 1 0 1.198912 -1.536446 0.167430 10 1 0 2.604680 -0.514146 0.102796 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7087560 5.7748739 4.5275456 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A 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 69.7474853428 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=879868. SCF Done: E(RAM1) = 0.643917238845E-01 A.U. after 12 cycles Convg = 0.3492D-08 -V/T = 1.0048 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 -0.003703045 0.001674963 -0.033319674 2 6 0.012728683 -0.015377044 0.006947456 3 6 0.009349048 0.007097164 0.014706026 4 6 -0.018524276 -0.014307236 -0.046675403 5 1 -0.001074681 -0.002442555 0.000073918 6 1 0.001623374 0.001079611 -0.000005655 7 1 -0.003082268 0.013120261 0.013053585 8 1 -0.011044387 0.004307113 0.013199810 9 1 0.011478585 -0.003560617 0.015185950 10 1 0.002248968 0.008408339 0.016833987 ------------------------------------------------------------------- Cartesian Forces: Max 0.046675403 RMS 0.014219540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025048602 RMS 0.008748398 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.10D-02 DEPred=-4.75D-02 R= 8.63D-01 SS= 1.41D+00 RLast= 7.23D-01 DXNew= 8.4853D-01 2.1688D+00 Trust test= 8.63D-01 RLast= 7.23D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02157 0.02158 0.02168 Eigenvalues --- 0.02640 0.04281 0.12661 0.15963 0.15971 Eigenvalues --- 0.15997 0.16006 0.16298 0.17855 0.21024 Eigenvalues --- 0.21992 0.23446 0.24169 0.32793 0.33703 Eigenvalues --- 0.33758 0.44613 0.46433 0.64488 RFO step: Lambda=-2.08712033D-02 EMin= 2.15163831D-02 Quartic linear search produced a step of 0.60132. Iteration 1 RMS(Cart)= 0.08287287 RMS(Int)= 0.03289197 Iteration 2 RMS(Cart)= 0.01811109 RMS(Int)= 0.01614773 Iteration 3 RMS(Cart)= 0.00094360 RMS(Int)= 0.01611347 Iteration 4 RMS(Cart)= 0.00002100 RMS(Int)= 0.01611344 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.01611344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54435 -0.02505 0.05963 -0.11715 -0.05752 2.48683 R2 2.08997 -0.00468 0.03748 -0.04410 -0.00662 2.08335 R3 2.10036 -0.00532 0.01193 -0.03969 -0.02776 2.07260 R4 2.74524 -0.00621 -0.02507 0.00592 -0.01915 2.72609 R5 2.09511 -0.00259 0.00747 -0.01490 -0.00743 2.08768 R6 2.50126 0.01221 -0.02312 0.04838 0.02526 2.52653 R7 2.09114 0.00032 0.00427 -0.00077 0.00350 2.09464 R8 2.08615 -0.00003 -0.02882 0.01560 -0.01322 2.07293 R9 2.09885 -0.00481 -0.01021 -0.01331 -0.02352 2.07534 A1 2.23567 -0.01156 -0.03473 -0.05229 -0.11490 2.12077 A2 2.17973 -0.00321 0.03468 -0.02321 -0.01642 2.16331 A3 1.81002 0.01839 0.09644 0.12039 0.18894 1.99896 A4 2.20028 -0.00421 -0.00844 -0.01298 -0.02154 2.17875 A5 2.08294 0.00196 0.02915 -0.00938 0.01965 2.10259 A6 1.99795 0.00226 -0.02126 0.02448 0.00311 2.00106 A7 2.20740 -0.00355 -0.01918 -0.00059 -0.02014 2.18726 A8 2.00059 -0.00015 -0.00668 -0.00363 -0.01069 1.98990 A9 2.07079 0.00376 0.02463 0.00969 0.03396 2.10475 A10 2.18843 -0.00234 0.04713 -0.01434 -0.01279 2.17564 A11 2.18339 -0.00521 0.01923 -0.02485 -0.05120 2.13218 A12 1.80672 0.01521 0.09572 0.11819 0.16832 1.97504 D1 3.01306 0.00702 0.11155 0.06628 0.17769 -3.09244 D2 -0.20051 0.00746 0.09978 0.10525 0.20476 0.00424 D3 0.28991 -0.00963 -0.14362 -0.11653 -0.25989 0.03003 D4 -2.92366 -0.00918 -0.15540 -0.07757 -0.23282 3.12671 D5 0.01395 -0.00028 0.00229 -0.01386 -0.01135 0.00261 D6 3.05269 0.00069 -0.01304 0.05031 0.03719 3.08988 D7 -3.05871 -0.00071 0.01225 -0.05003 -0.03769 -3.09640 D8 -0.01997 0.00026 -0.00307 0.01414 0.01085 -0.00912 D9 -0.36549 0.01277 0.14938 0.15964 0.30967 -0.05582 D10 -2.95163 -0.01058 -0.14669 -0.06993 -0.21696 3.11459 D11 2.88266 0.01199 0.16652 0.09388 0.26075 -3.13977 D12 0.29652 -0.01136 -0.12955 -0.13568 -0.26588 0.03065 Item Value Threshold Converged? Maximum Force 0.025049 0.000450 NO RMS Force 0.008748 0.000300 NO Maximum Displacement 0.243498 0.001800 NO RMS Displacement 0.094176 0.001200 NO Predicted change in Energy=-1.697324D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929110 0.323440 -0.334633 2 6 0 1.210167 1.403643 -0.115390 3 6 0 -0.230234 1.460113 -0.171143 4 6 0 -1.034072 0.428535 -0.449005 5 1 0 1.697615 2.351688 0.174578 6 1 0 -0.653493 2.449448 0.094746 7 1 0 3.026822 0.331352 -0.232688 8 1 0 1.504484 -0.649164 -0.611485 9 1 0 -0.688067 -0.577157 -0.717628 10 1 0 -2.128089 0.524433 -0.453255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315974 0.000000 3 C 2.445716 1.442586 0.000000 4 C 2.967250 2.469563 1.336980 0.000000 5 H 2.103967 1.104751 2.151983 3.398453 0.000000 6 H 3.372554 2.147346 1.108436 2.127110 2.354493 7 H 1.102463 2.112771 3.447651 4.067812 2.452430 8 H 1.096774 2.132311 2.766261 2.762625 3.108104 9 H 2.794168 2.808834 2.158407 1.096947 3.881448 10 H 4.063907 3.468591 2.134699 1.098221 4.285913 6 7 8 9 10 6 H 0.000000 7 H 4.258903 0.000000 8 H 3.841487 1.849976 0.000000 9 H 3.133925 3.854990 2.196299 0.000000 10 H 2.486046 5.163239 3.820727 1.832228 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 -1.474478 -0.517011 -0.001813 2 6 0 -0.732280 0.569613 0.011545 3 6 0 0.710250 0.582230 0.010749 4 6 0 1.492729 -0.501719 -0.006428 5 1 0 -1.201862 1.569155 -0.018157 6 1 0 1.152431 1.597873 -0.028940 7 1 0 -2.574698 -0.462821 -0.046579 8 1 0 -1.068931 -1.535955 0.012247 9 1 0 1.127309 -1.535428 0.028304 10 1 0 2.588423 -0.431498 -0.031201 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7135322 6.0175335 4.6636141 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A 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 70.1840153438 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=879868. SCF Done: E(RAM1) = 0.498090812184E-01 A.U. after 12 cycles Convg = 0.2644D-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 0.022335057 -0.021939071 -0.003191145 2 6 -0.009767500 0.019627495 0.005870960 3 6 -0.010176590 -0.000428180 0.002836307 4 6 -0.002547243 0.003257650 -0.002343555 5 1 0.000606044 0.001179611 -0.000775433 6 1 -0.001063358 -0.002271306 -0.002043499 7 1 -0.001586467 -0.000740249 -0.001448756 8 1 -0.000456223 -0.000789033 -0.000595866 9 1 0.002847905 0.000463277 0.000956014 10 1 -0.000191624 0.001639806 0.000734972 ------------------------------------------------------------------- Cartesian Forces: Max 0.022335057 RMS 0.007464440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031222178 RMS 0.006053936 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.46D-02 DEPred=-1.70D-02 R= 8.59D-01 SS= 1.41D+00 RLast= 7.54D-01 DXNew= 1.4270D+00 2.2623D+00 Trust test= 8.59D-01 RLast= 7.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02123 0.02153 0.02154 0.02157 0.02159 Eigenvalues --- 0.02182 0.04430 0.11338 0.15959 0.15992 Eigenvalues --- 0.16006 0.16076 0.16250 0.17862 0.21220 Eigenvalues --- 0.22049 0.23470 0.24532 0.32786 0.33725 Eigenvalues --- 0.33756 0.45280 0.46743 0.72862 RFO step: Lambda=-2.63194098D-03 EMin= 2.12328722D-02 Quartic linear search produced a step of -0.05616. Iteration 1 RMS(Cart)= 0.03547893 RMS(Int)= 0.00101797 Iteration 2 RMS(Cart)= 0.00091784 RMS(Int)= 0.00052258 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00052258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48683 0.03122 0.00323 0.04728 0.05051 2.53734 R2 2.08335 -0.00172 0.00037 -0.02215 -0.02177 2.06158 R3 2.07260 0.00103 0.00156 -0.00657 -0.00501 2.06759 R4 2.72609 0.01121 0.00108 0.02126 0.02234 2.74843 R5 2.08768 0.00108 0.00042 0.00118 0.00160 2.08927 R6 2.52653 -0.00407 -0.00142 -0.00323 -0.00465 2.52187 R7 2.09464 -0.00211 -0.00020 -0.00550 -0.00569 2.08895 R8 2.07293 0.00024 0.00074 -0.00079 -0.00005 2.07288 R9 2.07534 0.00033 0.00132 -0.00221 -0.00089 2.07444 A1 2.12077 0.00150 0.00645 -0.01066 -0.00317 2.11761 A2 2.16331 -0.00084 0.00092 -0.01073 -0.00876 2.15455 A3 1.99896 -0.00065 -0.01061 0.02154 0.01197 2.01093 A4 2.17875 0.00479 0.00121 0.01790 0.01865 2.19740 A5 2.10259 -0.00245 -0.00110 -0.00929 -0.01085 2.09174 A6 2.00106 -0.00230 -0.00017 -0.00647 -0.00710 1.99396 A7 2.18726 0.00202 0.00113 0.00767 0.00822 2.19548 A8 1.98990 0.00118 0.00060 0.00765 0.00767 1.99757 A9 2.10475 -0.00313 -0.00191 -0.01217 -0.01466 2.09009 A10 2.17564 -0.00283 0.00072 -0.02320 -0.02137 2.15427 A11 2.13218 -0.00039 0.00288 -0.01368 -0.00969 2.12249 A12 1.97504 0.00324 -0.00945 0.03904 0.03070 2.00574 D1 -3.09244 -0.00166 -0.00998 -0.05030 -0.06024 3.13051 D2 0.00424 -0.00025 -0.01150 0.01096 -0.00060 0.00365 D3 0.03003 -0.00040 0.01460 -0.04016 -0.02551 0.00452 D4 3.12671 0.00101 0.01308 0.02110 0.03413 -3.12235 D5 0.00261 -0.00003 0.00064 -0.00483 -0.00436 -0.00175 D6 3.08988 0.00133 -0.00209 0.06181 0.05999 -3.13331 D7 -3.09640 -0.00136 0.00212 -0.06281 -0.06096 3.12583 D8 -0.00912 0.00000 -0.00061 0.00383 0.00339 -0.00573 D9 -0.05582 0.00144 -0.01739 0.09594 0.07835 0.02253 D10 3.11459 0.00054 0.01218 -0.00401 0.00794 3.12254 D11 -3.13977 -0.00015 -0.01464 0.02460 0.01019 -3.12958 D12 0.03065 -0.00104 0.01493 -0.07535 -0.06022 -0.02957 Item Value Threshold Converged? Maximum Force 0.031222 0.000450 NO RMS Force 0.006054 0.000300 NO Maximum Displacement 0.077580 0.001800 NO RMS Displacement 0.035038 0.001200 NO Predicted change in Energy=-1.408104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.960614 0.306176 -0.329003 2 6 0 1.206741 1.390441 -0.086328 3 6 0 -0.244965 1.451589 -0.150469 4 6 0 -1.055761 0.438679 -0.462813 5 1 0 1.690337 2.349118 0.177137 6 1 0 -0.671620 2.445445 0.077946 7 1 0 3.049126 0.347081 -0.268850 8 1 0 1.545537 -0.666048 -0.611128 9 1 0 -0.698745 -0.573548 -0.689028 10 1 0 -2.147020 0.557399 -0.473365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342701 0.000000 3 C 2.491670 1.454408 0.000000 4 C 3.022247 2.483245 1.334517 0.000000 5 H 2.121990 1.105596 2.158304 3.405932 0.000000 6 H 3.416246 2.160616 1.105423 2.113551 2.366001 7 H 1.090940 2.125158 3.476346 4.110488 2.460359 8 H 1.094122 2.149266 2.811137 2.830048 3.119865 9 H 2.824132 2.802031 2.144095 1.096922 3.872975 10 H 4.117840 3.477279 2.126418 1.097749 4.284708 6 7 8 9 10 6 H 0.000000 7 H 4.285715 0.000000 8 H 3.882268 1.845092 0.000000 9 H 3.115013 3.882093 2.247538 0.000000 10 H 2.458754 5.204421 3.892400 1.850149 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 -1.514211 -0.509684 -0.001318 2 6 0 -0.724245 0.576038 -0.003380 3 6 0 0.730157 0.572550 -0.001111 4 6 0 1.508028 -0.511799 0.005281 5 1 0 -1.175854 1.585139 0.006985 6 1 0 1.190135 1.577708 0.004889 7 1 0 -2.601437 -0.420123 0.007046 8 1 0 -1.130808 -1.534401 0.006506 9 1 0 1.116660 -1.536397 -0.011048 10 1 0 2.602932 -0.434558 -0.011205 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7740336 5.8417413 4.5596404 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A 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 69.9239936391 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=879868. SCF Done: E(RAM1) = 0.490235658501E-01 A.U. after 11 cycles Convg = 0.6112D-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 -0.009773707 0.011279354 0.001474021 2 6 0.000516984 -0.007457629 -0.002979161 3 6 0.005644495 -0.000295268 -0.000763214 4 6 -0.000374619 -0.000635617 0.003202671 5 1 0.000077426 -0.000931712 0.000423835 6 1 0.000318607 -0.000157668 0.000201810 7 1 0.004682032 -0.000300443 0.000557348 8 1 -0.001432377 -0.001596131 0.000097873 9 1 0.000557270 0.000036799 -0.000980301 10 1 -0.000216111 0.000058315 -0.001234883 ------------------------------------------------------------------- Cartesian Forces: Max 0.011279354 RMS 0.003483352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011624658 RMS 0.002543257 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.86D-04 DEPred=-1.41D-03 R= 5.58D-01 SS= 1.41D+00 RLast= 1.70D-01 DXNew= 2.4000D+00 5.1009D-01 Trust test= 5.58D-01 RLast= 1.70D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02095 0.02153 0.02154 0.02157 0.02168 Eigenvalues --- 0.02389 0.04468 0.11554 0.15434 0.16000 Eigenvalues --- 0.16006 0.16075 0.16126 0.17931 0.21139 Eigenvalues --- 0.22067 0.23467 0.26938 0.32785 0.33665 Eigenvalues --- 0.33755 0.45446 0.49368 0.83770 RFO step: Lambda=-1.40866836D-04 EMin= 2.09489305D-02 Quartic linear search produced a step of -0.29787. Iteration 1 RMS(Cart)= 0.01307357 RMS(Int)= 0.00017520 Iteration 2 RMS(Cart)= 0.00017380 RMS(Int)= 0.00008719 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53734 -0.01162 -0.01504 0.00184 -0.01320 2.52413 R2 2.06158 0.00469 0.00649 0.00945 0.01594 2.07752 R3 2.06759 0.00194 0.00149 0.00525 0.00674 2.07433 R4 2.74843 -0.00598 -0.00665 -0.00073 -0.00738 2.74105 R5 2.08927 -0.00067 -0.00048 -0.00059 -0.00106 2.08821 R6 2.52187 0.00020 0.00139 -0.00235 -0.00096 2.52091 R7 2.08895 -0.00022 0.00170 -0.00260 -0.00091 2.08804 R8 2.07288 0.00035 0.00001 0.00119 0.00121 2.07409 R9 2.07444 0.00023 0.00027 0.00104 0.00131 2.07575 A1 2.11761 0.00103 0.00094 0.00820 0.00909 2.12670 A2 2.15455 -0.00125 0.00261 -0.00705 -0.00450 2.15006 A3 2.01093 0.00023 -0.00357 -0.00094 -0.00456 2.00637 A4 2.19740 -0.00183 -0.00556 0.00120 -0.00426 2.19314 A5 2.09174 0.00045 0.00323 -0.00358 -0.00025 2.09149 A6 1.99396 0.00138 0.00212 0.00238 0.00459 1.99856 A7 2.19548 -0.00108 -0.00245 -0.00018 -0.00246 2.19302 A8 1.99757 0.00026 -0.00228 0.00352 0.00141 1.99898 A9 2.09009 0.00082 0.00437 -0.00345 0.00109 2.09118 A10 2.15427 -0.00073 0.00636 -0.00847 -0.00228 2.15200 A11 2.12249 0.00071 0.00289 0.00343 0.00614 2.12863 A12 2.00574 0.00009 -0.00914 0.00608 -0.00324 2.00250 D1 3.13051 0.00061 0.01794 0.00122 0.01914 -3.13353 D2 0.00365 0.00011 0.00018 0.00158 0.00178 0.00543 D3 0.00452 -0.00025 0.00760 -0.01651 -0.00893 -0.00441 D4 -3.12235 -0.00075 -0.01017 -0.01615 -0.02629 3.13455 D5 -0.00175 -0.00016 0.00130 -0.00567 -0.00434 -0.00609 D6 -3.13331 -0.00028 -0.01787 0.00697 -0.01098 3.13889 D7 3.12583 0.00031 0.01816 -0.00606 0.01218 3.13801 D8 -0.00573 0.00020 -0.00101 0.00659 0.00554 -0.00019 D9 0.02253 -0.00092 -0.02334 -0.00359 -0.02687 -0.00434 D10 3.12254 0.00100 -0.00237 0.02857 0.02626 -3.13439 D11 -3.12958 -0.00080 -0.00303 -0.01681 -0.01991 3.13370 D12 -0.02957 0.00111 0.01794 0.01534 0.03322 0.00365 Item Value Threshold Converged? Maximum Force 0.011625 0.000450 NO RMS Force 0.002543 0.000300 NO Maximum Displacement 0.036853 0.001800 NO RMS Displacement 0.013141 0.001200 NO Predicted change in Energy=-2.300051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.951771 0.313356 -0.334144 2 6 0 1.206108 1.395349 -0.094545 3 6 0 -0.242255 1.452922 -0.148229 4 6 0 -1.050120 0.435588 -0.451489 5 1 0 1.693212 2.350316 0.173538 6 1 0 -0.671015 2.443977 0.086026 7 1 0 3.048876 0.338639 -0.268213 8 1 0 1.526035 -0.663381 -0.598068 9 1 0 -0.686079 -0.569547 -0.700124 10 1 0 -2.142290 0.549113 -0.480655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335714 0.000000 3 C 2.479300 1.450501 0.000000 4 C 3.006669 2.477723 1.334009 0.000000 5 H 2.115136 1.105034 2.157518 3.403338 0.000000 6 H 3.405157 2.157734 1.104944 2.113355 2.367699 7 H 1.099375 2.131336 3.476718 4.104236 2.465728 8 H 1.097689 2.143422 2.794270 2.804602 3.115396 9 H 2.805658 2.794265 2.142883 1.097561 3.866512 10 H 4.103460 3.475193 2.130143 1.098442 4.287584 6 7 8 9 10 6 H 0.000000 7 H 4.289000 0.000000 8 H 3.866612 1.852537 0.000000 9 H 3.114416 3.867977 2.216455 0.000000 10 H 2.465013 5.199773 3.865299 1.849356 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 -1.503838 -0.509790 0.000655 2 6 0 -0.724784 0.575200 0.001821 3 6 0 0.725712 0.574656 -0.001946 4 6 0 1.502831 -0.509624 -0.000545 5 1 0 -1.182808 1.580839 0.003440 6 1 0 1.184882 1.579675 -0.002899 7 1 0 -2.600751 -0.436386 -0.003808 8 1 0 -1.108133 -1.533643 -0.007434 9 1 0 1.108270 -1.533780 0.007692 10 1 0 2.599016 -0.439353 0.003099 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7815231 5.8909418 4.5898753 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A 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 69.9975185609 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=879868. SCF Done: E(RAM1) = 0.488112088437E-01 A.U. after 10 cycles Convg = 0.9153D-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 0.000365061 0.000607469 0.001102710 2 6 -0.000297442 -0.000895955 -0.000042969 3 6 0.001736348 0.000691754 -0.000022878 4 6 -0.001418199 -0.000935241 -0.001153996 5 1 0.000043740 0.000088505 -0.000102413 6 1 0.000010047 0.000186703 0.000222342 7 1 -0.001107090 0.000048579 -0.000433530 8 1 0.000031691 0.000230873 -0.000278836 9 1 0.000269751 -0.000075508 0.000331601 10 1 0.000366093 0.000052822 0.000377969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001736348 RMS 0.000644041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001305348 RMS 0.000445511 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 Update second derivatives using D2CorX and points 5 6 7 DE= -2.12D-04 DEPred=-2.30D-04 R= 9.23D-01 SS= 1.41D+00 RLast= 7.16D-02 DXNew= 2.4000D+00 2.1488D-01 Trust test= 9.23D-01 RLast= 7.16D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02124 0.02152 0.02154 0.02157 0.02189 Eigenvalues --- 0.02773 0.04537 0.11577 0.14930 0.16000 Eigenvalues --- 0.16030 0.16075 0.16158 0.18148 0.21240 Eigenvalues --- 0.22067 0.23461 0.28712 0.32841 0.33710 Eigenvalues --- 0.33765 0.45098 0.49629 0.78200 RFO step: Lambda=-3.29967872D-05 EMin= 2.12412495D-02 Quartic linear search produced a step of -0.09006. Iteration 1 RMS(Cart)= 0.00497263 RMS(Int)= 0.00003423 Iteration 2 RMS(Cart)= 0.00003115 RMS(Int)= 0.00001534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52413 -0.00119 0.00119 -0.00295 -0.00177 2.52237 R2 2.07752 -0.00113 -0.00144 -0.00017 -0.00160 2.07591 R3 2.07433 -0.00015 -0.00061 0.00232 0.00171 2.07605 R4 2.74105 -0.00096 0.00066 -0.00358 -0.00291 2.73813 R5 2.08821 0.00007 0.00010 0.00009 0.00019 2.08840 R6 2.52091 0.00131 0.00009 0.00217 0.00225 2.52316 R7 2.08804 0.00021 0.00008 0.00035 0.00043 2.08847 R8 2.07409 0.00008 -0.00011 0.00074 0.00063 2.07472 R9 2.07575 -0.00037 -0.00012 -0.00083 -0.00095 2.07480 A1 2.12670 0.00006 -0.00082 0.00219 0.00132 2.12802 A2 2.15006 -0.00007 0.00040 -0.00131 -0.00096 2.14910 A3 2.00637 0.00002 0.00041 -0.00069 -0.00033 2.00604 A4 2.19314 -0.00017 0.00038 -0.00165 -0.00126 2.19188 A5 2.09149 0.00008 0.00002 0.00063 0.00066 2.09214 A6 1.99856 0.00009 -0.00041 0.00102 0.00061 1.99916 A7 2.19302 -0.00005 0.00022 -0.00111 -0.00090 2.19212 A8 1.99898 -0.00009 -0.00013 -0.00004 -0.00017 1.99881 A9 2.09118 0.00014 -0.00010 0.00117 0.00107 2.09225 A10 2.15200 -0.00025 0.00020 -0.00196 -0.00176 2.15024 A11 2.12863 -0.00006 -0.00055 0.00068 0.00012 2.12875 A12 2.00250 0.00031 0.00029 0.00139 0.00168 2.00418 D1 -3.13353 -0.00039 -0.00172 -0.01256 -0.01429 3.13537 D2 0.00543 -0.00026 -0.00016 -0.00997 -0.01013 -0.00471 D3 -0.00441 0.00022 0.00080 0.00630 0.00711 0.00269 D4 3.13455 0.00035 0.00237 0.00889 0.01126 -3.13738 D5 -0.00609 0.00012 0.00039 0.00407 0.00446 -0.00163 D6 3.13889 -0.00002 0.00099 -0.00230 -0.00131 3.13759 D7 3.13801 0.00000 -0.00110 0.00160 0.00050 3.13851 D8 -0.00019 -0.00015 -0.00050 -0.00477 -0.00526 -0.00546 D9 -0.00434 0.00021 0.00242 0.00324 0.00565 0.00131 D10 -3.13439 -0.00037 -0.00236 -0.00872 -0.01109 3.13771 D11 3.13370 0.00036 0.00179 0.00991 0.01170 -3.13779 D12 0.00365 -0.00022 -0.00299 -0.00205 -0.00504 -0.00139 Item Value Threshold Converged? Maximum Force 0.001305 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.011100 0.001800 NO RMS Displacement 0.004981 0.001200 NO Predicted change in Energy=-1.864422D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.949326 0.313004 -0.329319 2 6 0 1.205575 1.395497 -0.091241 3 6 0 -0.240937 1.454518 -0.151240 4 6 0 -1.048450 0.435616 -0.455417 5 1 0 1.693254 2.350345 0.176626 6 1 0 -0.669746 2.445578 0.083978 7 1 0 3.046084 0.337645 -0.272090 8 1 0 1.521545 -0.661148 -0.603078 9 1 0 -0.681920 -0.571352 -0.694250 10 1 0 -2.140488 0.546628 -0.479873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334780 0.000000 3 C 2.476291 1.448958 0.000000 4 C 3.002930 2.476817 1.335201 0.000000 5 H 2.114784 1.105133 2.156640 3.403322 0.000000 6 H 3.402679 2.156432 1.105172 2.115256 2.366733 7 H 1.098526 2.130547 3.473689 4.099806 2.466263 8 H 1.098596 2.142803 2.790438 2.798137 3.115528 9 H 2.799770 2.791908 2.143239 1.097894 3.864737 10 H 4.099246 3.473866 2.130858 1.097938 4.287419 6 7 8 9 10 6 H 0.000000 7 H 4.286905 0.000000 8 H 3.863360 1.852393 0.000000 9 H 3.115711 3.860376 2.207178 0.000000 10 H 2.467188 5.194937 3.858029 1.850205 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 -1.501248 -0.510332 -0.001416 2 6 0 -0.724782 0.575365 -0.000090 3 6 0 0.724176 0.575718 0.000215 4 6 0 1.501682 -0.509752 0.000987 5 1 0 -1.184081 1.580530 0.002347 6 1 0 1.182646 1.581303 -0.002639 7 1 0 -2.597538 -0.440507 0.004233 8 1 0 -1.102285 -1.533923 0.000050 9 1 0 1.104893 -1.533436 0.000271 10 1 0 2.597394 -0.439960 -0.002437 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7533355 5.9053946 4.5972476 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A 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 70.0148293414 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=879868. SCF Done: E(RAM1) = 0.488028447938E-01 A.U. after 9 cycles Convg = 0.8767D-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 0.000723639 -0.000681310 -0.000811605 2 6 0.000243787 0.000190445 -0.000065287 3 6 -0.000627697 -0.000249731 0.000169812 4 6 -0.000252651 -0.000148025 0.000317245 5 1 0.000064735 0.000030923 0.000083247 6 1 -0.000096144 0.000024433 -0.000109258 7 1 -0.000577011 -0.000093213 0.000242220 8 1 0.000285040 0.000514952 0.000380110 9 1 0.000075779 0.000240135 -0.000088931 10 1 0.000160523 0.000171391 -0.000117552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811605 RMS 0.000340756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000733402 RMS 0.000263946 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= -8.36D-06 DEPred=-1.86D-05 R= 4.49D-01 Trust test= 4.49D-01 RLast= 2.98D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 0 1 0 Eigenvalues --- 0.02128 0.02152 0.02154 0.02157 0.02234 Eigenvalues --- 0.04354 0.04525 0.11653 0.13678 0.15970 Eigenvalues --- 0.16006 0.16126 0.16160 0.18601 0.21479 Eigenvalues --- 0.22104 0.23491 0.28937 0.32593 0.33660 Eigenvalues --- 0.33744 0.46492 0.51236 0.75920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.47064215D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64458 0.35542 Iteration 1 RMS(Cart)= 0.00217046 RMS(Int)= 0.00000666 Iteration 2 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52237 0.00048 0.00063 -0.00014 0.00049 2.52286 R2 2.07591 -0.00057 0.00057 -0.00273 -0.00216 2.07376 R3 2.07605 -0.00066 -0.00061 -0.00145 -0.00206 2.07399 R4 2.73813 0.00073 0.00104 -0.00028 0.00076 2.73889 R5 2.08840 0.00008 -0.00007 0.00026 0.00019 2.08859 R6 2.52316 -0.00022 -0.00080 0.00071 -0.00009 2.52307 R7 2.08847 0.00004 -0.00015 0.00031 0.00015 2.08862 R8 2.07472 -0.00018 -0.00022 -0.00035 -0.00057 2.07415 R9 2.07480 -0.00014 0.00034 -0.00076 -0.00042 2.07438 A1 2.12802 -0.00001 -0.00047 0.00004 -0.00042 2.12759 A2 2.14910 0.00005 0.00034 -0.00022 0.00013 2.14923 A3 2.00604 -0.00004 0.00012 0.00020 0.00032 2.00637 A4 2.19188 0.00033 0.00045 0.00044 0.00089 2.19277 A5 2.09214 -0.00021 -0.00023 -0.00023 -0.00047 2.09168 A6 1.99916 -0.00012 -0.00022 -0.00021 -0.00042 1.99874 A7 2.19212 0.00026 0.00032 0.00041 0.00073 2.19285 A8 1.99881 -0.00003 0.00006 -0.00022 -0.00016 1.99865 A9 2.09225 -0.00023 -0.00038 -0.00019 -0.00057 2.09169 A10 2.15024 -0.00008 0.00062 -0.00121 -0.00058 2.14966 A11 2.12875 -0.00011 -0.00004 -0.00072 -0.00075 2.12800 A12 2.00418 0.00020 -0.00060 0.00193 0.00135 2.00553 D1 3.13537 0.00029 0.00508 0.00152 0.00660 -3.14122 D2 -0.00471 0.00021 0.00360 0.00130 0.00490 0.00019 D3 0.00269 -0.00015 -0.00253 -0.00110 -0.00362 -0.00093 D4 -3.13738 -0.00024 -0.00400 -0.00132 -0.00532 3.14048 D5 -0.00163 -0.00009 -0.00159 -0.00025 -0.00183 -0.00346 D6 3.13759 0.00001 0.00046 -0.00004 0.00042 3.13801 D7 3.13851 0.00000 -0.00018 -0.00003 -0.00021 3.13830 D8 -0.00546 0.00010 0.00187 0.00017 0.00204 -0.00341 D9 0.00131 -0.00008 -0.00201 0.00068 -0.00133 -0.00002 D10 3.13771 0.00020 0.00394 0.00023 0.00417 -3.14131 D11 -3.13779 -0.00018 -0.00416 0.00046 -0.00370 -3.14149 D12 -0.00139 0.00009 0.00179 0.00001 0.00180 0.00041 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.004664 0.001800 NO RMS Displacement 0.002169 0.001200 NO Predicted change in Energy=-5.815164D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.950620 0.313208 -0.331677 2 6 0 1.205749 1.395083 -0.092835 3 6 0 -0.241294 1.453521 -0.150201 4 6 0 -1.049611 0.435287 -0.454266 5 1 0 1.693090 2.350126 0.175369 6 1 0 -0.669907 2.444753 0.085032 7 1 0 3.046000 0.338172 -0.270238 8 1 0 1.524013 -0.661521 -0.600810 9 1 0 -0.683229 -0.570637 -0.696313 10 1 0 -2.141187 0.548340 -0.479962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335040 0.000000 3 C 2.477445 1.449358 0.000000 4 C 3.005215 2.477598 1.335153 0.000000 5 H 2.114817 1.105233 2.156788 3.403742 0.000000 6 H 3.403570 2.156741 1.105253 2.114939 2.366616 7 H 1.097386 2.129567 3.473429 4.100893 2.465135 8 H 1.097507 2.142184 2.791552 2.801429 3.114652 9 H 2.802017 2.792218 2.142606 1.097591 3.864916 10 H 4.101239 3.474022 2.130186 1.097716 4.286907 6 7 8 9 10 6 H 0.000000 7 H 4.286241 0.000000 8 H 3.864272 1.850704 0.000000 9 H 3.115004 3.861945 2.211176 0.000000 10 H 2.465819 5.195677 3.861614 1.850557 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 -1.502548 -0.510059 -0.000385 2 6 0 -0.724800 0.575040 0.000701 3 6 0 0.724557 0.575176 -0.000678 4 6 0 1.502667 -0.509802 0.000516 5 1 0 -1.183564 1.580561 0.002656 6 1 0 1.183045 1.580844 -0.003024 7 1 0 -2.597610 -0.438685 0.000430 8 1 0 -1.105178 -1.533098 -0.003338 9 1 0 1.105989 -1.533202 0.002733 10 1 0 2.598067 -0.438555 -0.000386 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7721822 5.8983780 4.5939154 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A 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 70.0108289703 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=879868. SCF Done: E(RAM1) = 0.487974339448E-01 A.U. after 9 cycles Convg = 0.4835D-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 -0.000091900 0.000022952 0.000097129 2 6 0.000039358 0.000024941 -0.000002876 3 6 -0.000188277 -0.000099965 -0.000010484 4 6 -0.000016201 0.000100544 0.000003350 5 1 0.000028821 0.000002114 -0.000013958 6 1 -0.000035771 -0.000017138 -0.000018323 7 1 0.000241235 -0.000002285 -0.000015751 8 1 -0.000031977 -0.000073439 -0.000062966 9 1 0.000063094 -0.000007727 0.000000006 10 1 -0.000008383 0.000050005 0.000023872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241235 RMS 0.000071988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000239861 RMS 0.000071368 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= -5.41D-06 DEPred=-5.82D-06 R= 9.30D-01 SS= 1.41D+00 RLast= 1.30D-02 DXNew= 2.4000D+00 3.8909D-02 Trust test= 9.30D-01 RLast= 1.30D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.02125 0.02151 0.02156 0.02157 0.02259 Eigenvalues --- 0.04522 0.04767 0.11411 0.12582 0.15915 Eigenvalues --- 0.16012 0.16078 0.16197 0.18458 0.21158 Eigenvalues --- 0.22072 0.23519 0.32496 0.33623 0.33725 Eigenvalues --- 0.33935 0.46374 0.50595 0.79627 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.93249841D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82065 0.11026 0.06910 Iteration 1 RMS(Cart)= 0.00058991 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52286 0.00010 0.00003 -0.00001 0.00003 2.52289 R2 2.07376 0.00024 0.00050 0.00027 0.00077 2.07453 R3 2.07399 0.00009 0.00025 -0.00013 0.00012 2.07411 R4 2.73889 0.00019 0.00007 0.00030 0.00037 2.73926 R5 2.08859 0.00001 -0.00005 0.00008 0.00003 2.08862 R6 2.52307 -0.00014 -0.00014 -0.00009 -0.00023 2.52285 R7 2.08862 -0.00001 -0.00006 0.00005 0.00000 2.08862 R8 2.07415 0.00003 0.00006 -0.00001 0.00005 2.07419 R9 2.07438 0.00001 0.00014 -0.00014 0.00000 2.07438 A1 2.12759 0.00002 -0.00001 0.00010 0.00009 2.12768 A2 2.14923 -0.00001 0.00004 -0.00010 -0.00005 2.14917 A3 2.00637 -0.00001 -0.00004 0.00000 -0.00004 2.00633 A4 2.19277 0.00009 -0.00007 0.00045 0.00038 2.19315 A5 2.09168 -0.00007 0.00004 -0.00041 -0.00037 2.09131 A6 1.99874 -0.00002 0.00003 -0.00004 -0.00001 1.99873 A7 2.19285 0.00006 -0.00007 0.00037 0.00030 2.19316 A8 1.99865 0.00001 0.00004 0.00005 0.00009 1.99874 A9 2.09169 -0.00008 0.00003 -0.00042 -0.00040 2.09129 A10 2.14966 -0.00004 0.00023 -0.00051 -0.00029 2.14938 A11 2.12800 -0.00003 0.00013 -0.00033 -0.00020 2.12780 A12 2.00553 0.00008 -0.00036 0.00084 0.00049 2.00601 D1 -3.14122 -0.00003 -0.00020 -0.00010 -0.00030 -3.14152 D2 0.00019 -0.00002 -0.00018 -0.00013 -0.00031 -0.00011 D3 -0.00093 0.00003 0.00016 0.00065 0.00081 -0.00012 D4 3.14048 0.00004 0.00018 0.00062 0.00080 3.14128 D5 -0.00346 0.00000 0.00002 -0.00019 -0.00017 -0.00363 D6 3.13801 0.00001 0.00001 0.00007 0.00009 3.13810 D7 3.13830 -0.00001 0.00000 -0.00016 -0.00016 3.13814 D8 -0.00341 0.00000 0.00000 0.00010 0.00010 -0.00332 D9 -0.00002 0.00000 -0.00015 0.00042 0.00026 0.00025 D10 -3.14131 -0.00001 0.00002 -0.00035 -0.00033 3.14154 D11 -3.14149 0.00000 -0.00015 0.00014 0.00000 -3.14149 D12 0.00041 -0.00001 0.00003 -0.00063 -0.00060 -0.00019 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.001503 0.001800 YES RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-2.890530D-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(1,7) 1.0974 -DE/DX = 0.0002 ! ! R3 R(1,8) 1.0975 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4494 -DE/DX = 0.0002 ! ! R5 R(2,5) 1.1052 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3352 -DE/DX = -0.0001 ! ! R7 R(3,6) 1.1053 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.902 -DE/DX = 0.0 ! ! A2 A(2,1,8) 123.1416 -DE/DX = 0.0 ! ! A3 A(7,1,8) 114.9563 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.6365 -DE/DX = 0.0001 ! ! A5 A(1,2,5) 119.8443 -DE/DX = -0.0001 ! ! A6 A(3,2,5) 114.5192 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.6413 -DE/DX = 0.0001 ! ! A8 A(2,3,6) 114.5139 -DE/DX = 0.0 ! ! A9 A(4,3,6) 119.8448 -DE/DX = -0.0001 ! ! A10 A(3,4,9) 123.1665 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.9253 -DE/DX = 0.0 ! ! A12 A(9,4,10) 114.9081 -DE/DX = 0.0001 ! ! D1 D(7,1,2,3) -179.9787 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 0.011 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -0.0533 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) 179.9364 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.1985 -DE/DX = 0.0 ! ! D6 D(1,2,3,6) 179.7948 -DE/DX = 0.0 ! ! D7 D(5,2,3,4) 179.8113 -DE/DX = 0.0 ! ! D8 D(5,2,3,6) -0.1954 -DE/DX = 0.0 ! ! D9 D(2,3,4,9) -0.001 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) 180.0164 -DE/DX = 0.0 ! ! D11 D(6,3,4,9) -179.9939 -DE/DX = 0.0 ! ! D12 D(6,3,4,10) 0.0235 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.950620 0.313208 -0.331677 2 6 0 1.205749 1.395083 -0.092835 3 6 0 -0.241294 1.453521 -0.150201 4 6 0 -1.049611 0.435287 -0.454266 5 1 0 1.693090 2.350126 0.175369 6 1 0 -0.669907 2.444753 0.085032 7 1 0 3.046000 0.338172 -0.270238 8 1 0 1.524013 -0.661521 -0.600810 9 1 0 -0.683229 -0.570637 -0.696313 10 1 0 -2.141187 0.548340 -0.479962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335040 0.000000 3 C 2.477445 1.449358 0.000000 4 C 3.005215 2.477598 1.335153 0.000000 5 H 2.114817 1.105233 2.156788 3.403742 0.000000 6 H 3.403570 2.156741 1.105253 2.114939 2.366616 7 H 1.097386 2.129567 3.473429 4.100893 2.465135 8 H 1.097507 2.142184 2.791552 2.801429 3.114652 9 H 2.802017 2.792218 2.142606 1.097591 3.864916 10 H 4.101239 3.474022 2.130186 1.097716 4.286907 6 7 8 9 10 6 H 0.000000 7 H 4.286241 0.000000 8 H 3.864272 1.850704 0.000000 9 H 3.115004 3.861945 2.211176 0.000000 10 H 2.465819 5.195677 3.861614 1.850557 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 -1.502548 -0.510059 -0.000385 2 6 0 -0.724800 0.575040 0.000701 3 6 0 0.724557 0.575176 -0.000678 4 6 0 1.502667 -0.509802 0.000516 5 1 0 -1.183564 1.580561 0.002656 6 1 0 1.183045 1.580844 -0.003024 7 1 0 -2.597610 -0.438685 0.000430 8 1 0 -1.105178 -1.533098 -0.003338 9 1 0 1.105989 -1.533202 0.002733 10 1 0 2.598067 -0.438555 -0.000386 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7721822 5.8983780 4.5939154 ********************************************************************** 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 -- -1.32742 -1.12526 -0.88841 -0.70108 -0.61968 Alpha occ. eigenvalues -- -0.55143 -0.51389 -0.44835 -0.44172 -0.43757 Alpha occ. eigenvalues -- -0.34380 Alpha virt. eigenvalues -- 0.01706 0.08501 0.14492 0.14521 0.15734 Alpha virt. eigenvalues -- 0.16935 0.18715 0.18932 0.20811 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207957 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136336 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136316 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.207989 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880309 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880304 7 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.887371 0.000000 0.000000 0.000000 8 H 0.000000 0.888012 0.000000 0.000000 9 H 0.000000 0.000000 0.888032 0.000000 10 H 0.000000 0.000000 0.000000 0.887374 Mulliken atomic charges: 1 1 C -0.207957 2 C -0.136336 3 C -0.136316 4 C -0.207989 5 H 0.119691 6 H 0.119696 7 H 0.112629 8 H 0.111988 9 H 0.111968 10 H 0.112626 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016659 2 C -0.016645 3 C -0.016621 4 C 0.016606 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0415 Z= -0.0009 Tot= 0.0415 N-N= 7.001082897028D+01 E-N=-1.117275154822D+02 KE=-1.339932114616D+01 1|1|UNPC-CHWS-263|FOpt|RAM1|ZDO|C4H6|AM4010|03-Dec-2012|0||# opt am1 g eom=connectivity||Cisbutadiene_opt||0,1|C,1.9506196817,0.313207839,-0. 3316774951|C,1.2057492572,1.3950830639,-0.0928350331|C,-0.2412935351,1 .4535213116,-0.1502005946|C,-1.049611237,0.4352871143,-0.4542663892|H, 1.6930898306,2.3501255831,0.1753691188|H,-0.6699074019,2.4447525955,0. 0850317181|H,3.0459995525,0.3381716054,-0.2702379262|H,1.5240132605,-0 .6615207207,-0.6008104883|H,-0.683229038,-0.5706369387,-0.6963130066|H ,-2.1411874204,0.5483401566,-0.4799622839||Version=EM64W-G09RevC.01|St ate=1-A|HF=0.0487974|RMSD=4.835e-009|RMSF=7.199e-005|Dipole=-0.0005993 ,-0.0158968,-0.0037621|PG=C01 [X(C4H6)]||@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 15:11:54 2012.