Entering Link 1 = C:\G09W\l1.exe PID= 5580. 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 13-Feb-2012 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module3\DielsAlder\cis-butene\DA_cisbu t_OP_ja2209.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.10462 1.74574 0. H -1.57146 0.81804 0. H -3.17462 1.74574 0. C -1.42935 2.92072 0. H -1.96251 3.84842 0. C 0.11065 2.92072 0. C 0.87801 1.58552 0. H 1.94801 1.58552 0. H 0.64932 3.84524 0. H 0.34484 0.65781 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,9) 1.07 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,9) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,9) 119.8865 estimate D2E/DX2 ! ! A10 A(6,7,8) 119.8865 estimate D2E/DX2 ! ! A11 A(6,7,10) 120.2269 estimate D2E/DX2 ! ! A12 A(8,7,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,9) 180.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(5,4,6,9) 0.0 estimate D2E/DX2 ! ! D9 D(4,6,7,8) 180.0 estimate D2E/DX2 ! ! D10 D(4,6,7,10) 0.0 estimate D2E/DX2 ! ! D11 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D12 D(9,6,7,10) 180.0 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 -2.104623 1.745742 0.000000 2 1 0 -1.571459 0.818037 0.000000 3 1 0 -3.174623 1.745742 0.000000 4 6 0 -1.429349 2.920719 0.000000 5 1 0 -1.962512 3.848424 0.000000 6 6 0 0.110651 2.920719 0.000000 7 6 0 0.878009 1.585518 0.000000 8 1 0 1.948009 1.585518 0.000000 9 1 0 0.649318 3.845240 0.000000 10 1 0 0.344845 0.657813 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 C 2.986932 2.566889 4.055798 2.665832 3.631708 8 H 4.055798 3.602177 5.125137 3.631708 4.518066 9 H 3.462958 3.754438 4.362386 2.274993 2.611832 10 H 2.680202 1.922991 3.683781 2.875501 3.937499 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 2.271265 1.070000 0.000000 9 H 1.070000 2.271265 2.606327 0.000000 10 H 2.274993 1.070000 1.852234 3.201936 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606334 -1.431369 0.000000 2 1 0 0.440099 -1.654705 0.000000 3 1 0 -1.321390 -2.227356 0.000000 4 6 0 -1.029145 -0.143814 0.000000 5 1 0 -2.075578 0.079521 0.000000 6 6 0 0.000000 1.001812 0.000000 7 6 0 1.506081 0.680376 0.000000 8 1 0 2.221136 1.476363 0.000000 9 1 0 -0.327785 2.020368 0.000000 10 1 0 1.839912 -0.336215 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2700638 5.8445309 4.3667399 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 69.0654822587 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 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. Fock symm off for IB=2 I1= 1 I= 19 J= 14 Cut=1.00D-07 Err=2.31D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.104157867427 A.U. after 12 cycles Convg = 0.3718D-08 -V/T = 1.0079 ********************************************************************** 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 -- -1.27511 -1.07527 -0.88749 -0.72004 -0.61001 Alpha occ. eigenvalues -- -0.53732 -0.50491 -0.46228 -0.44670 -0.41342 Alpha occ. eigenvalues -- -0.32210 Alpha virt. eigenvalues -- 0.00366 0.06821 0.13629 0.15585 0.16142 Alpha virt. eigenvalues -- 0.17118 0.18557 0.18681 0.19740 0.20731 Alpha virt. eigenvalues -- 0.21515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.215388 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.884468 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.886990 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136564 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871586 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148583 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 4.224408 0.000000 0.000000 0.000000 8 H 0.000000 0.882563 0.000000 0.000000 9 H 0.000000 0.000000 0.866547 0.000000 10 H 0.000000 0.000000 0.000000 0.882905 Mulliken atomic charges: 1 1 C -0.215388 2 H 0.115532 3 H 0.113010 4 C -0.136564 5 H 0.128414 6 C -0.148583 7 C -0.224408 8 H 0.117437 9 H 0.133453 10 H 0.117095 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013155 4 C -0.008149 6 C -0.015130 7 C 0.010125 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0089 Y= -0.0009 Z= 0.0000 Tot= 0.0090 N-N= 6.906548225867D+01 E-N=-1.101590894566D+02 KE=-1.325428187024D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023500381 0.043561751 0.000000000 2 1 0.002186351 -0.019876225 0.000000000 3 1 -0.019306505 -0.004745565 0.000000000 4 6 0.072108189 -0.045117591 0.000000000 5 1 -0.001328825 0.019736684 0.000000000 6 6 0.008214152 -0.163856163 0.000000000 7 6 -0.095839037 0.167296362 0.000000000 8 1 0.011576886 0.003430719 0.000000000 9 1 0.004450486 0.009145346 0.000000000 10 1 -0.005562078 -0.009575317 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.167296362 RMS 0.050110831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.184478792 RMS 0.035948578 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01463 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.53930 RFO step: Lambda=-1.08085059D-01 EMin= 2.36824041D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.06002838 RMS(Int)= 0.01196673 Iteration 2 RMS(Cart)= 0.01648152 RMS(Int)= 0.00003450 Iteration 3 RMS(Cart)= 0.00005100 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.00D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01832 0.00000 0.02181 0.02181 2.04382 R2 2.02201 0.01931 0.00000 0.02298 0.02298 2.04499 R3 2.56096 -0.01960 0.00000 -0.01731 -0.01731 2.54364 R4 2.02201 0.01777 0.00000 0.02116 0.02116 2.04317 R5 2.91018 -0.07716 0.00000 -0.11220 -0.11220 2.79798 R6 2.91018 -0.18448 0.00000 -0.26825 -0.26825 2.64193 R7 2.02201 0.01014 0.00000 0.01207 0.01207 2.03408 R8 2.02201 0.01158 0.00000 0.01378 0.01378 2.03579 R9 2.02201 0.01107 0.00000 0.01318 0.01318 2.03519 A1 2.09241 -0.00860 0.00000 -0.01834 -0.01834 2.07408 A2 2.09836 0.00760 0.00000 0.01621 0.01621 2.11456 A3 2.09241 0.00100 0.00000 0.00213 0.00213 2.09455 A4 2.09836 0.00032 0.00000 0.00398 0.00398 2.10234 A5 2.09241 0.01692 0.00000 0.02949 0.02949 2.12190 A6 2.09241 -0.01724 0.00000 -0.03347 -0.03347 2.05895 A7 2.09241 0.00976 0.00000 0.01702 0.01702 2.10943 A8 2.09836 -0.00565 0.00000 -0.01014 -0.01014 2.08821 A9 2.09241 -0.00411 0.00000 -0.00687 -0.00687 2.08554 A10 2.09241 -0.00459 0.00000 -0.00979 -0.00979 2.08262 A11 2.09836 0.00224 0.00000 0.00479 0.00479 2.10314 A12 2.09241 0.00235 0.00000 0.00501 0.00501 2.09742 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.184479 0.000450 NO RMS Force 0.035949 0.000300 NO Maximum Displacement 0.175290 0.001800 NO RMS Displacement 0.074091 0.001200 NO Predicted change in Energy=-4.900013D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.083320 1.731338 0.000000 2 1 0 -1.595050 0.766286 0.000000 3 1 0 -3.164824 1.769081 0.000000 4 6 0 -1.369882 2.872751 0.000000 5 1 0 -1.869753 3.831456 0.000000 6 6 0 0.110704 2.861607 0.000000 7 6 0 0.818801 1.656146 0.000000 8 1 0 1.895894 1.676917 0.000000 9 1 0 0.650150 3.793064 0.000000 10 1 0 0.295546 0.714828 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081542 0.000000 3 H 1.082162 1.862736 0.000000 4 C 1.346038 2.118466 2.107108 0.000000 5 H 2.110949 3.077455 2.435282 1.081197 0.000000 6 C 2.468046 2.701846 3.452926 1.480628 2.205179 7 C 2.903095 2.572650 3.985225 2.504089 3.458366 8 H 3.979586 3.607761 5.061556 3.477831 4.338448 9 H 3.423824 3.768595 4.318626 2.219798 2.520195 10 H 2.586947 1.891296 3.617403 2.725854 3.794982 6 7 8 9 10 6 C 0.000000 7 C 1.398048 0.000000 8 H 2.142520 1.077293 0.000000 9 H 1.076389 2.143563 2.455597 0.000000 10 H 2.154723 1.076976 1.867278 3.098594 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537736 -1.442775 0.000000 2 1 0 0.516074 -1.686123 0.000000 3 1 0 -1.259579 -2.249012 0.000000 4 6 0 -0.957090 -0.163729 0.000000 5 1 0 -2.013459 0.066644 0.000000 6 6 0 0.000000 0.965977 0.000000 7 6 0 1.379236 0.737403 0.000000 8 1 0 2.053324 1.577739 0.000000 9 1 0 -0.369610 1.976918 0.000000 10 1 0 1.766791 -0.267424 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9771628 6.1903247 4.6677206 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.0831111170 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 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. Fock symm off for IB=2 I1= 1 I= 19 J= 3 Cut=1.00D-07 Err=5.15D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.585174937961E-01 A.U. after 11 cycles Convg = 0.1401D-08 -V/T = 1.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009713277 0.025053798 0.000000000 2 1 -0.002255683 -0.012112207 0.000000000 3 1 -0.010709262 -0.004024265 0.000000000 4 6 0.030232646 -0.022763305 0.000000000 5 1 -0.002340507 0.013254782 0.000000000 6 6 0.002041417 -0.077037193 0.000000000 7 6 -0.042195255 0.079891472 0.000000000 8 1 0.011766686 -0.003491005 0.000000000 9 1 0.003059067 0.013878301 0.000000000 10 1 0.000687614 -0.012650379 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.079891472 RMS 0.023967451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070031747 RMS 0.015319145 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= -4.56D-02 DEPred=-4.90D-02 R= 9.31D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.31D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01489 Eigenvalues --- 0.02681 0.02681 0.15548 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16081 0.20340 0.22009 Eigenvalues --- 0.28455 0.35859 0.37107 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47259 0.54602 RFO step: Lambda=-8.44633242D-03 EMin= 2.36824041D-03 Quartic linear search produced a step of 0.40929. Iteration 1 RMS(Cart)= 0.13842899 RMS(Int)= 0.00645957 Iteration 2 RMS(Cart)= 0.00765404 RMS(Int)= 0.00002117 Iteration 3 RMS(Cart)= 0.00003106 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.81D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04382 0.00979 0.00893 0.01396 0.02288 2.06670 R2 2.04499 0.01056 0.00941 0.01562 0.02502 2.07001 R3 2.54364 -0.00584 -0.00709 0.00018 -0.00690 2.53674 R4 2.04317 0.01284 0.00866 0.02587 0.03453 2.07769 R5 2.79798 -0.02464 -0.04592 0.01158 -0.03434 2.76364 R6 2.64193 -0.07003 -0.10979 -0.02550 -0.13529 2.50663 R7 2.03408 0.01354 0.00494 0.03772 0.04266 2.07674 R8 2.03579 0.01170 0.00564 0.02917 0.03481 2.07060 R9 2.03519 0.01072 0.00540 0.02618 0.03158 2.06677 A1 2.07408 -0.00809 -0.00751 -0.03817 -0.04568 2.02840 A2 2.11456 0.00720 0.00663 0.03411 0.04074 2.15531 A3 2.09455 0.00090 0.00087 0.00406 0.00493 2.09948 A4 2.10234 -0.00569 0.00163 -0.03634 -0.03472 2.06762 A5 2.12190 0.01965 0.01207 0.08182 0.09389 2.21580 A6 2.05895 -0.01397 -0.01370 -0.04548 -0.05918 1.99977 A7 2.10943 0.01873 0.00696 0.09272 0.09968 2.20911 A8 2.08821 -0.01375 -0.00415 -0.08031 -0.08446 2.00375 A9 2.08554 -0.00499 -0.00281 -0.01241 -0.01522 2.07032 A10 2.08262 0.00047 -0.00401 0.01958 0.01558 2.09820 A11 2.10314 0.00663 0.00196 0.04769 0.04965 2.15279 A12 2.09742 -0.00710 0.00205 -0.06727 -0.06522 2.03220 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.070032 0.000450 NO RMS Force 0.015319 0.000300 NO Maximum Displacement 0.427869 0.001800 NO RMS Displacement 0.139729 0.001200 NO Predicted change in Energy=-1.294000D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.170972 1.741828 0.000000 2 1 0 -1.821469 0.705527 0.000000 3 1 0 -3.256801 1.886352 0.000000 4 6 0 -1.346866 2.801472 0.000000 5 1 0 -1.788113 3.808512 0.000000 6 6 0 0.115403 2.778063 0.000000 7 6 0 0.888610 1.700274 0.000000 8 1 0 1.979392 1.804107 0.000000 9 1 0 0.592390 3.768117 0.000000 10 1 0 0.496692 0.679221 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093651 0.000000 3 H 1.095405 1.858635 0.000000 4 C 1.342385 2.149008 2.117852 0.000000 5 H 2.101848 3.103165 2.419038 1.099467 0.000000 6 C 2.510237 2.836702 3.488109 1.462456 2.164532 7 C 3.059864 2.886876 4.149585 2.491986 3.407274 8 H 4.150832 3.956441 5.236839 3.472569 4.267521 9 H 3.426663 3.899510 4.284543 2.166822 2.380845 10 H 2.871509 2.318311 3.942826 2.811167 3.874635 6 7 8 9 10 6 C 0.000000 7 C 1.326453 0.000000 8 H 2.103104 1.095713 0.000000 9 H 1.098965 2.088953 2.404394 0.000000 10 H 2.133194 1.093685 1.861120 3.090378 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.342235 0.899690 0.000000 2 1 0 1.932013 -0.021307 0.000000 3 1 0 1.908819 1.837184 0.000000 4 6 0 0.000000 0.919738 0.000000 5 1 0 -0.509553 1.893998 0.000000 6 6 0 -0.896580 -0.235651 0.000000 7 6 0 -0.539520 -1.513144 0.000000 8 1 0 -1.302951 -2.299122 0.000000 9 1 0 -1.967358 0.011652 0.000000 10 1 0 0.502218 -1.846205 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3229192 5.7172366 4.5084124 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 69.8662195798 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 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. Fock symm off for IB=2 I1= 1 I= 19 J= 7 Cut=1.00D-07 Err=4.49D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.496266463865E-01 A.U. after 13 cycles Convg = 0.2808D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010653357 0.010804680 0.000000000 2 1 0.000478030 -0.001658364 0.000000000 3 1 -0.002000562 -0.001883451 0.000000000 4 6 0.006011267 -0.010384580 0.000000000 5 1 0.000146553 0.004271773 0.000000000 6 6 -0.021081901 0.005482983 0.000000000 7 6 0.003544904 -0.006507732 0.000000000 8 1 0.002580462 -0.002961148 0.000000000 9 1 -0.000465738 0.005503009 0.000000000 10 1 0.000133629 -0.002667170 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.021081901 RMS 0.005731472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015268277 RMS 0.004747465 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.89D-03 DEPred=-1.29D-02 R= 6.87D-01 SS= 1.41D+00 RLast= 2.60D-01 DXNew= 8.4853D-01 7.7918D-01 Trust test= 6.87D-01 RLast= 2.60D-01 DXMaxT set to 7.79D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01500 Eigenvalues --- 0.02681 0.02681 0.14915 0.16000 0.16000 Eigenvalues --- 0.16000 0.16067 0.16165 0.21931 0.22980 Eigenvalues --- 0.30098 0.35324 0.37168 0.37230 0.37230 Eigenvalues --- 0.37230 0.37262 0.53641 0.65672 RFO step: Lambda=-2.02544772D-03 EMin= 2.36824041D-03 Quartic linear search produced a step of -0.08333. Iteration 1 RMS(Cart)= 0.03957311 RMS(Int)= 0.00033293 Iteration 2 RMS(Cart)= 0.00041321 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.37D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06670 0.00172 -0.00191 0.00844 0.00654 2.07324 R2 2.07001 0.00173 -0.00209 0.00882 0.00673 2.07675 R3 2.53674 -0.01134 0.00058 -0.02094 -0.02037 2.51637 R4 2.07769 0.00385 -0.00288 0.01522 0.01234 2.09003 R5 2.76364 -0.01527 0.00286 -0.06007 -0.05720 2.70644 R6 2.50663 0.01351 0.01127 0.00934 0.02062 2.52725 R7 2.07674 0.00476 -0.00355 0.01807 0.01452 2.09126 R8 2.07060 0.00229 -0.00290 0.01104 0.00814 2.07873 R9 2.06677 0.00244 -0.00263 0.01095 0.00831 2.07508 A1 2.02840 -0.00152 0.00381 -0.01611 -0.01230 2.01610 A2 2.15531 -0.00136 -0.00340 -0.00110 -0.00449 2.15081 A3 2.09948 0.00289 -0.00041 0.01720 0.01679 2.11627 A4 2.06762 0.00502 0.00289 0.01969 0.02258 2.09020 A5 2.21580 -0.00620 -0.00782 -0.01124 -0.01907 2.19673 A6 1.99977 0.00118 0.00493 -0.00845 -0.00352 1.99625 A7 2.20911 -0.00430 -0.00831 -0.00344 -0.01175 2.19736 A8 2.00375 -0.00077 0.00704 -0.01943 -0.01240 1.99136 A9 2.07032 0.00506 0.00127 0.02288 0.02415 2.09447 A10 2.09820 0.00366 -0.00130 0.02196 0.02066 2.11886 A11 2.15279 -0.00071 -0.00414 0.00277 -0.00137 2.15142 A12 2.03220 -0.00295 0.00543 -0.02473 -0.01929 2.01290 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015268 0.000450 NO RMS Force 0.004747 0.000300 NO Maximum Displacement 0.113635 0.001800 NO RMS Displacement 0.039806 0.001200 NO Predicted change in Energy=-1.097198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135586 1.747951 0.000000 2 1 0 -1.761336 0.716647 0.000000 3 1 0 -3.229367 1.854593 0.000000 4 6 0 -1.337510 2.813902 0.000000 5 1 0 -1.777074 3.828798 0.000000 6 6 0 0.094475 2.789934 0.000000 7 6 0 0.860421 1.693639 0.000000 8 1 0 1.958342 1.761539 0.000000 9 1 0 0.563129 3.792447 0.000000 10 1 0 0.452771 0.674025 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097110 0.000000 3 H 1.098968 1.857427 0.000000 4 C 1.331607 2.139652 2.121178 0.000000 5 H 2.111506 3.112191 2.450845 1.105998 0.000000 6 C 2.461483 2.782545 3.452939 1.432185 2.140545 7 C 2.996499 2.797879 4.092955 2.466960 3.393418 8 H 4.093951 3.863652 5.188544 3.459785 4.269297 9 H 3.385709 3.855345 4.258909 2.137751 2.340486 10 H 2.802304 2.214518 3.866767 2.790015 3.863264 6 7 8 9 10 6 C 0.000000 7 C 1.337363 0.000000 8 H 2.128756 1.100019 0.000000 9 H 1.106648 2.119759 2.463982 0.000000 10 H 2.146031 1.098085 1.857264 3.120374 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539106 -1.486025 0.000000 2 1 0 0.505777 -1.820496 0.000000 3 1 0 -1.292296 -2.286297 0.000000 4 6 0 -0.894570 -0.202739 0.000000 5 1 0 -1.966408 0.070017 0.000000 6 6 0 0.000000 0.915696 0.000000 7 6 0 1.335817 0.851425 0.000000 8 1 0 1.953428 1.761699 0.000000 9 1 0 -0.506696 1.899529 0.000000 10 1 0 1.893347 -0.094594 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8748907 5.9471291 4.6284982 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.1164984278 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 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. Fock symm off for IB=2 I1= 1 I= 19 J= 16 Cut=1.00D-07 Err=4.45D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.491482130636E-01 A.U. after 13 cycles Convg = 0.2852D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005696658 -0.003519773 0.000000000 2 1 -0.000444151 -0.000337201 0.000000000 3 1 0.000371562 -0.001353224 0.000000000 4 6 -0.011386371 0.004671908 0.000000000 5 1 -0.000921843 0.000222412 0.000000000 6 6 0.016530970 -0.001160087 0.000000000 7 6 0.001264896 0.002451187 0.000000000 8 1 -0.001493576 -0.000832134 0.000000000 9 1 0.001404905 -0.000806679 0.000000000 10 1 0.000370267 0.000663591 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016530970 RMS 0.004032570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018069643 RMS 0.003503305 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 1 2 3 4 DE= -4.78D-04 DEPred=-1.10D-03 R= 4.36D-01 Trust test= 4.36D-01 RLast= 8.78D-02 DXMaxT set to 7.79D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01518 Eigenvalues --- 0.02681 0.02681 0.13754 0.16000 0.16000 Eigenvalues --- 0.16036 0.16141 0.16307 0.21988 0.23480 Eigenvalues --- 0.33599 0.37151 0.37187 0.37230 0.37230 Eigenvalues --- 0.37231 0.44847 0.62152 0.67641 RFO step: Lambda=-2.17878560D-04 EMin= 2.36824041D-03 Quartic linear search produced a step of -0.35832. Iteration 1 RMS(Cart)= 0.00980305 RMS(Int)= 0.00001735 Iteration 2 RMS(Cart)= 0.00001817 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.58D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07324 0.00017 -0.00234 0.00295 0.00061 2.07385 R2 2.07675 -0.00050 -0.00241 0.00194 -0.00048 2.07627 R3 2.51637 0.00763 0.00730 -0.00052 0.00678 2.52315 R4 2.09003 0.00057 -0.00442 0.00583 0.00141 2.09144 R5 2.70644 0.01807 0.02050 0.01084 0.03134 2.73777 R6 2.52725 -0.00179 -0.00739 0.00320 -0.00418 2.52306 R7 2.09126 -0.00014 -0.00520 0.00526 0.00006 2.09132 R8 2.07873 -0.00154 -0.00292 0.00045 -0.00247 2.07626 R9 2.07508 -0.00075 -0.00298 0.00186 -0.00112 2.07396 A1 2.01610 -0.00128 0.00441 -0.00986 -0.00546 2.01064 A2 2.15081 -0.00017 0.00161 -0.00323 -0.00162 2.14919 A3 2.11627 0.00145 -0.00602 0.01309 0.00708 2.12335 A4 2.09020 -0.00124 -0.00809 0.00722 -0.00087 2.08934 A5 2.19673 0.00090 0.00683 -0.00782 -0.00099 2.19574 A6 1.99625 0.00034 0.00126 0.00059 0.00185 1.99811 A7 2.19736 0.00038 0.00421 -0.00636 -0.00215 2.19521 A8 1.99136 0.00150 0.00444 0.00180 0.00624 1.99760 A9 2.09447 -0.00188 -0.00865 0.00456 -0.00409 2.09038 A10 2.11886 0.00096 -0.00740 0.01247 0.00507 2.12393 A11 2.15142 -0.00038 0.00049 -0.00308 -0.00259 2.14883 A12 2.01290 -0.00058 0.00691 -0.00939 -0.00247 2.01043 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.018070 0.000450 NO RMS Force 0.003503 0.000300 NO Maximum Displacement 0.030028 0.001800 NO RMS Displacement 0.009797 0.001200 NO Predicted change in Energy=-3.417978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.143642 1.747153 0.000000 2 1 0 -1.766596 0.716524 0.000000 3 1 0 -3.237997 1.844953 0.000000 4 6 0 -1.344467 2.816763 0.000000 5 1 0 -1.786205 3.831527 0.000000 6 6 0 0.104098 2.792512 0.000000 7 6 0 0.866415 1.696385 0.000000 8 1 0 1.963492 1.756283 0.000000 9 1 0 0.579020 3.792106 0.000000 10 1 0 0.454148 0.679267 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097433 0.000000 3 H 1.098716 1.854284 0.000000 4 C 1.335195 2.142241 2.128349 0.000000 5 H 2.114799 3.115064 2.460523 1.106743 0.000000 6 C 2.478934 2.794499 3.473826 1.448768 2.157035 7 C 3.010485 2.809426 4.107100 2.478557 3.405176 8 H 4.107145 3.872294 5.202245 3.473789 4.285659 9 H 3.405102 3.867960 4.284976 2.156640 2.365553 10 H 2.808718 2.221057 3.871790 2.793547 3.867289 6 7 8 9 10 6 C 0.000000 7 C 1.335148 0.000000 8 H 2.128642 1.098712 0.000000 9 H 1.106679 2.115335 2.461979 0.000000 10 H 2.142041 1.097494 1.854207 3.115343 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333853 0.863903 0.000000 2 1 0 1.892013 -0.080988 0.000000 3 1 0 1.951863 1.772330 0.000000 4 6 0 0.000000 0.923742 0.000000 5 1 0 -0.504883 1.908614 0.000000 6 6 0 -0.899412 -0.212033 0.000000 7 6 0 -0.534795 -1.496431 0.000000 8 1 0 -1.276503 -2.307009 0.000000 9 1 0 -1.973584 0.054224 0.000000 10 1 0 0.513217 -1.822257 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8275348 5.8823193 4.5868543 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 69.9934764874 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 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. Fock symm off for IB=2 I1= 1 I= 19 J= 7 Cut=1.00D-07 Err=4.28D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488059845456E-01 A.U. after 13 cycles Convg = 0.3168D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000288858 0.000580609 0.000000000 2 1 -0.000180353 -0.000054861 0.000000000 3 1 0.000608090 -0.000483139 0.000000000 4 6 -0.000798925 0.000748305 0.000000000 5 1 0.000391716 -0.000779050 0.000000000 6 6 0.000677771 0.000734893 0.000000000 7 6 0.000363085 0.000502006 0.000000000 8 1 -0.000637129 -0.000423049 0.000000000 9 1 -0.000329560 -0.000782351 0.000000000 10 1 0.000194163 -0.000043363 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798925 RMS 0.000437658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000870653 RMS 0.000332490 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 Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.42D-04 DEPred=-3.42D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 3.52D-02 DXNew= 1.3104D+00 1.0572D-01 Trust test= 1.00D+00 RLast= 3.52D-02 DXMaxT set to 7.79D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01516 Eigenvalues --- 0.02681 0.02681 0.12844 0.15993 0.16000 Eigenvalues --- 0.16002 0.16145 0.16235 0.21979 0.22297 Eigenvalues --- 0.35228 0.37086 0.37152 0.37229 0.37230 Eigenvalues --- 0.37283 0.45031 0.63180 0.69864 RFO step: Lambda=-1.40965802D-05 EMin= 2.36824041D-03 Quartic linear search produced a step of 0.03084. Iteration 1 RMS(Cart)= 0.00375648 RMS(Int)= 0.00000766 Iteration 2 RMS(Cart)= 0.00000856 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.70D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07385 -0.00001 0.00002 0.00004 0.00006 2.07391 R2 2.07627 -0.00065 -0.00001 -0.00176 -0.00178 2.07450 R3 2.52315 -0.00012 0.00021 -0.00041 -0.00020 2.52295 R4 2.09144 -0.00087 0.00004 -0.00233 -0.00229 2.08915 R5 2.73777 0.00027 0.00097 0.00032 0.00128 2.73906 R6 2.52306 -0.00007 -0.00013 -0.00036 -0.00049 2.52257 R7 2.09132 -0.00085 0.00000 -0.00225 -0.00225 2.08907 R8 2.07626 -0.00066 -0.00008 -0.00178 -0.00186 2.07441 R9 2.07396 -0.00003 -0.00003 -0.00001 -0.00004 2.07392 A1 2.01064 -0.00043 -0.00017 -0.00302 -0.00319 2.00745 A2 2.14919 -0.00004 -0.00005 -0.00021 -0.00026 2.14893 A3 2.12335 0.00046 0.00022 0.00324 0.00345 2.12680 A4 2.08934 0.00027 -0.00003 0.00166 0.00163 2.09097 A5 2.19574 -0.00044 -0.00003 -0.00223 -0.00226 2.19348 A6 1.99811 0.00017 0.00006 0.00057 0.00063 1.99874 A7 2.19521 -0.00037 -0.00007 -0.00183 -0.00190 2.19331 A8 1.99760 0.00022 0.00019 0.00097 0.00117 1.99876 A9 2.09038 0.00014 -0.00013 0.00086 0.00073 2.09111 A10 2.12393 0.00040 0.00016 0.00284 0.00299 2.12692 A11 2.14883 0.00000 -0.00008 0.00003 -0.00005 2.14878 A12 2.01043 -0.00040 -0.00008 -0.00287 -0.00294 2.00749 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000871 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.010433 0.001800 NO RMS Displacement 0.003758 0.001200 NO Predicted change in Energy=-7.287401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141712 1.747824 0.000000 2 1 0 -1.762191 0.718072 0.000000 3 1 0 -3.235659 1.839431 0.000000 4 6 0 -1.344882 2.819049 0.000000 5 1 0 -1.786640 3.832482 0.000000 6 6 0 0.104360 2.794597 0.000000 7 6 0 0.864303 1.697139 0.000000 8 1 0 1.960687 1.751478 0.000000 9 1 0 0.580064 3.792500 0.000000 10 1 0 0.449934 0.680901 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097463 0.000000 3 H 1.097777 1.851636 0.000000 4 C 1.335088 2.142020 2.129481 0.000000 5 H 2.114681 3.114506 2.464125 1.105531 0.000000 6 C 2.478017 2.792126 3.473913 1.449448 2.157101 7 C 3.006442 2.803042 4.102431 2.477737 3.403997 8 H 4.102401 3.863645 5.197091 3.473686 4.286379 9 H 3.404227 3.865006 4.286517 2.157087 2.367042 10 H 2.802669 2.212437 3.863392 2.791602 3.864548 6 7 8 9 10 6 C 0.000000 7 C 1.334889 0.000000 8 H 2.129331 1.097730 0.000000 9 H 1.105489 2.114552 2.464121 0.000000 10 H 2.141760 1.097471 1.851624 3.114319 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333562 0.861036 0.000000 2 1 0 1.888662 -0.085690 0.000000 3 1 0 1.956878 1.764689 0.000000 4 6 0 0.000000 0.924857 0.000000 5 1 0 -0.502997 1.909333 0.000000 6 6 0 -0.900660 -0.210797 0.000000 7 6 0 -0.534610 -1.494517 0.000000 8 1 0 -1.272277 -2.307449 0.000000 9 1 0 -1.973793 0.054704 0.000000 10 1 0 0.513776 -1.819059 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7894059 5.8944523 4.5923704 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.0081895899 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=3.96D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487976028068E-01 A.U. after 8 cycles Convg = 0.6788D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013227 0.000189368 0.000000000 2 1 -0.000036774 -0.000112117 0.000000000 3 1 0.000025413 -0.000102135 0.000000000 4 6 -0.000085430 0.000191381 0.000000000 5 1 0.000086203 -0.000144960 0.000000000 6 6 -0.000104551 0.000367327 0.000000000 7 6 0.000130534 -0.000043516 0.000000000 8 1 0.000008305 -0.000104734 0.000000000 9 1 -0.000081961 -0.000111184 0.000000000 10 1 0.000045034 -0.000129430 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367327 RMS 0.000107563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000332968 RMS 0.000084408 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 1 2 3 4 5 6 DE= -8.38D-06 DEPred=-7.29D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 8.50D-03 DXNew= 1.3104D+00 2.5515D-02 Trust test= 1.15D+00 RLast= 8.50D-03 DXMaxT set to 7.79D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01517 Eigenvalues --- 0.02681 0.02681 0.10952 0.15944 0.16000 Eigenvalues --- 0.16002 0.16051 0.16374 0.21978 0.22606 Eigenvalues --- 0.33559 0.36614 0.37204 0.37230 0.37231 Eigenvalues --- 0.37839 0.45705 0.64436 0.69410 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.33452356D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16800 -0.16800 Iteration 1 RMS(Cart)= 0.00057988 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.40D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07391 0.00009 0.00001 0.00035 0.00036 2.07426 R2 2.07450 -0.00003 -0.00030 0.00016 -0.00014 2.07436 R3 2.52295 0.00002 -0.00003 0.00011 0.00007 2.52302 R4 2.08915 -0.00017 -0.00038 -0.00018 -0.00056 2.08859 R5 2.73906 0.00000 0.00022 -0.00009 0.00012 2.73918 R6 2.52257 0.00033 -0.00008 0.00062 0.00053 2.52311 R7 2.08907 -0.00014 -0.00038 -0.00013 -0.00051 2.08857 R8 2.07441 0.00000 -0.00031 0.00023 -0.00008 2.07433 R9 2.07392 0.00010 -0.00001 0.00034 0.00033 2.07425 A1 2.00745 -0.00012 -0.00054 -0.00061 -0.00115 2.00630 A2 2.14893 0.00003 -0.00004 0.00029 0.00024 2.14917 A3 2.12680 0.00009 0.00058 0.00033 0.00091 2.12771 A4 2.09097 0.00005 0.00027 0.00013 0.00040 2.09137 A5 2.19348 -0.00005 -0.00038 0.00005 -0.00033 2.19315 A6 1.99874 0.00000 0.00011 -0.00018 -0.00007 1.99866 A7 2.19331 -0.00001 -0.00032 0.00014 -0.00018 2.19313 A8 1.99876 -0.00002 0.00020 -0.00022 -0.00003 1.99874 A9 2.09111 0.00003 0.00012 0.00008 0.00021 2.09132 A10 2.12692 0.00008 0.00050 0.00027 0.00077 2.12770 A11 2.14878 0.00005 -0.00001 0.00035 0.00034 2.14912 A12 2.00749 -0.00014 -0.00049 -0.00062 -0.00111 2.00637 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.001954 0.001800 NO RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-4.574549D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141543 1.748109 0.000000 2 1 0 -1.761905 0.718199 0.000000 3 1 0 -3.235528 1.838397 0.000000 4 6 0 -1.345005 2.819598 0.000000 5 1 0 -1.786535 3.832808 0.000000 6 6 0 0.104299 2.795094 0.000000 7 6 0 0.864167 1.697239 0.000000 8 1 0 1.960561 1.750491 0.000000 9 1 0 0.579897 3.792751 0.000000 10 1 0 0.449858 0.680786 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097652 0.000000 3 H 1.097704 1.851056 0.000000 4 C 1.335126 2.142355 2.129984 0.000000 5 H 2.114711 3.114706 2.465209 1.105234 0.000000 6 C 2.477899 2.792169 3.474149 1.449511 2.156873 7 C 3.006141 2.802637 4.102124 2.477929 3.403950 8 H 4.102106 3.862950 5.196833 3.474157 4.286814 9 H 3.403939 3.864830 4.286837 2.156914 2.366771 10 H 2.802595 2.212079 3.862918 2.792141 3.864802 6 7 8 9 10 6 C 0.000000 7 C 1.335172 0.000000 8 H 2.130002 1.097687 0.000000 9 H 1.105221 2.114706 2.465170 0.000000 10 H 2.142361 1.097647 1.851079 3.114681 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534760 -1.494380 0.000000 2 1 0 0.513673 -1.819385 0.000000 3 1 0 -1.271763 -2.307878 0.000000 4 6 0 -0.900880 -0.210433 0.000000 5 1 0 -1.973697 0.055286 0.000000 6 6 0 0.000000 0.925128 0.000000 7 6 0 1.333613 0.860629 0.000000 8 1 0 1.958140 1.763338 0.000000 9 1 0 -0.502698 1.909409 0.000000 10 1 0 1.888507 -0.086431 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7784728 5.8953168 4.5923613 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.0069580089 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 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. Fock symm off for IB=2 I1= 1 I= 19 J= 7 Cut=1.00D-07 Err=4.25D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971979615E-01 A.U. after 13 cycles Convg = 0.1815D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073497 0.000051802 0.000000000 2 1 -0.000007673 0.000012370 0.000000000 3 1 -0.000008390 0.000001284 0.000000000 4 6 -0.000007803 -0.000072933 0.000000000 5 1 -0.000012550 0.000009107 0.000000000 6 6 0.000046055 -0.000132568 0.000000000 7 6 -0.000120982 0.000106169 0.000000000 8 1 0.000016744 -0.000000746 0.000000000 9 1 0.000009805 0.000016504 0.000000000 10 1 0.000011296 0.000009011 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132568 RMS 0.000044889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000146989 RMS 0.000031397 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 1 2 3 4 5 6 7 DE= -4.05D-07 DEPred=-4.57D-07 R= 8.85D-01 Trust test= 8.85D-01 RLast= 2.38D-03 DXMaxT set to 7.79D-01 ITU= 0 1 1 0 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01517 Eigenvalues --- 0.02681 0.02681 0.09833 0.15929 0.16000 Eigenvalues --- 0.16006 0.16066 0.16305 0.21954 0.22029 Eigenvalues --- 0.35619 0.36555 0.37225 0.37230 0.37391 Eigenvalues --- 0.37808 0.46153 0.68404 0.73977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.02471253D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82467 0.21030 -0.03497 Iteration 1 RMS(Cart)= 0.00007483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.01D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07426 -0.00001 -0.00006 0.00004 -0.00002 2.07424 R2 2.07436 0.00001 -0.00004 0.00006 0.00002 2.07438 R3 2.52302 -0.00009 -0.00002 -0.00011 -0.00013 2.52290 R4 2.08859 0.00001 0.00002 0.00002 0.00003 2.08862 R5 2.73918 -0.00004 0.00002 -0.00005 -0.00003 2.73915 R6 2.52311 -0.00015 -0.00011 -0.00009 -0.00021 2.52290 R7 2.08857 0.00002 0.00001 0.00005 0.00006 2.08863 R8 2.07433 0.00002 -0.00005 0.00010 0.00005 2.07438 R9 2.07425 -0.00001 -0.00006 0.00005 -0.00001 2.07425 A1 2.00630 0.00000 0.00009 -0.00013 -0.00004 2.00626 A2 2.14917 0.00000 -0.00005 0.00008 0.00003 2.14920 A3 2.12771 0.00000 -0.00004 0.00005 0.00002 2.12773 A4 2.09137 0.00000 -0.00001 -0.00001 -0.00002 2.09135 A5 2.19315 -0.00001 -0.00002 -0.00002 -0.00005 2.19310 A6 1.99866 0.00001 0.00003 0.00003 0.00007 1.99873 A7 2.19313 -0.00001 -0.00003 0.00001 -0.00002 2.19311 A8 1.99874 0.00001 0.00005 -0.00005 -0.00001 1.99873 A9 2.09132 0.00000 -0.00001 0.00004 0.00003 2.09134 A10 2.12770 0.00000 -0.00003 0.00007 0.00004 2.12773 A11 2.14912 0.00001 -0.00006 0.00013 0.00007 2.14919 A12 2.00637 -0.00001 0.00009 -0.00020 -0.00011 2.00627 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000194 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-2.597250D-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) 1.3351 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.1052 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3352 -DE/DX = -0.0001 ! ! R7 R(6,9) 1.1052 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9526 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1386 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9088 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8269 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6582 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5149 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.6573 -DE/DX = 0.0 ! ! A8 A(4,6,9) 114.5192 -DE/DX = 0.0 ! ! A9 A(7,6,9) 119.8235 -DE/DX = 0.0 ! ! A10 A(6,7,8) 121.908 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.1354 -DE/DX = 0.0 ! ! A12 A(8,7,10) 114.9566 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,9) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 0.0 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D12 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141543 1.748109 0.000000 2 1 0 -1.761905 0.718199 0.000000 3 1 0 -3.235528 1.838397 0.000000 4 6 0 -1.345005 2.819598 0.000000 5 1 0 -1.786535 3.832808 0.000000 6 6 0 0.104299 2.795094 0.000000 7 6 0 0.864167 1.697239 0.000000 8 1 0 1.960561 1.750491 0.000000 9 1 0 0.579897 3.792751 0.000000 10 1 0 0.449858 0.680786 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097652 0.000000 3 H 1.097704 1.851056 0.000000 4 C 1.335126 2.142355 2.129984 0.000000 5 H 2.114711 3.114706 2.465209 1.105234 0.000000 6 C 2.477899 2.792169 3.474149 1.449511 2.156873 7 C 3.006141 2.802637 4.102124 2.477929 3.403950 8 H 4.102106 3.862950 5.196833 3.474157 4.286814 9 H 3.403939 3.864830 4.286837 2.156914 2.366771 10 H 2.802595 2.212079 3.862918 2.792141 3.864802 6 7 8 9 10 6 C 0.000000 7 C 1.335172 0.000000 8 H 2.130002 1.097687 0.000000 9 H 1.105221 2.114706 2.465170 0.000000 10 H 2.142361 1.097647 1.851079 3.114681 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534760 -1.494380 0.000000 2 1 0 0.513673 -1.819385 0.000000 3 1 0 -1.271763 -2.307878 0.000000 4 6 0 -0.900880 -0.210433 0.000000 5 1 0 -1.973697 0.055286 0.000000 6 6 0 0.000000 0.925128 0.000000 7 6 0 1.333613 0.860629 0.000000 8 1 0 1.958140 1.763338 0.000000 9 1 0 -0.502698 1.909409 0.000000 10 1 0 1.888507 -0.086431 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7784728 5.8953168 4.5923613 ********************************************************************** 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 -- -1.32729 -1.12527 -0.88834 -0.70106 -0.61966 Alpha occ. eigenvalues -- -0.55138 -0.51392 -0.44833 -0.44168 -0.43757 Alpha occ. eigenvalues -- -0.34380 Alpha virt. eigenvalues -- 0.01706 0.08500 0.14490 0.14522 0.15733 Alpha virt. eigenvalues -- 0.16931 0.18711 0.18932 0.20811 0.21074 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207988 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888018 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887325 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136327 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880337 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136340 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 4.207991 0.000000 0.000000 0.000000 8 H 0.000000 0.887321 0.000000 0.000000 9 H 0.000000 0.000000 0.880336 0.000000 10 H 0.000000 0.000000 0.000000 0.888018 Mulliken atomic charges: 1 1 C -0.207988 2 H 0.111982 3 H 0.112675 4 C -0.136327 5 H 0.119663 6 C -0.136340 7 C -0.207991 8 H 0.112679 9 H 0.119664 10 H 0.111982 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016670 4 C -0.016664 6 C -0.016676 7 C 0.016670 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0325 Y= -0.0258 Z= 0.0000 Tot= 0.0415 N-N= 7.000695800889D+01 E-N=-1.117208187502D+02 KE=-1.339893302575D+01 1|1|UNPC-CHWS-LAP44|FOpt|RAM1|ZDO|C4H6|JA2209|13-Feb-2012|0||# opt am1 geom=connectivity||Title Card Required||0,1|C,-2.1415433733,1.7481091 045,0.|H,-1.7619051835,0.7181994374,0.|H,-3.2355278185,1.8383974581,0. |C,-1.3450054712,2.8195984605,0.|H,-1.7865348536,3.832808173,0.|C,0.10 42988514,2.7950938043,0.|C,0.8641668436,1.6972391163,0.|H,1.9605614558 ,1.750490738,0.|H,0.5798974084,3.792751169,0.|H,0.4498578709,0.6807859 79,0.||Version=IA32W-G09RevB.01|State=1-A'|HF=0.0487972|RMSD=1.815e-00 9|RMSF=4.489e-005|Dipole=-0.0002787,-0.0163284,0.|PG=CS [SG(C4H6)]||@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 13 14:06:25 2012.