Entering Link 1 = C:\G09W\l1.exe PID= 4740. 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 14-Feb-2012 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\kc2109\Computational Labs\Module 3\Diels Alder\Butadie ne\kc_buta_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; ------------- Butadiene Opt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 C 3 B4 1 A3 2 D2 0 H 5 B5 3 A4 1 D3 0 H 5 B6 3 A5 1 D4 0 C 1 B7 3 A6 5 D5 0 H 8 B8 1 A7 3 D6 0 H 8 B9 1 A8 3 D7 0 Variables: B1 1.11715 B2 1.54 B3 1.11715 B4 1.3552 B5 1.07 B6 1.07 B7 1.3552 B8 1.07 B9 1.07 A1 110.72484 A2 108.19095 A3 110.71283 A4 120.22695 A5 119.88653 A6 110.71283 A7 120.22695 A8 119.88653 D1 -1.50503 D2 119.99454 D3 -157.10458 D4 22.89542 D5 0. D6 -23.45626 D7 156.54374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1171 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,8) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.1171 estimate D2E/DX2 ! ! R5 R(3,5) 1.3552 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.7248 estimate D2E/DX2 ! ! A2 A(2,1,8) 108.191 estimate D2E/DX2 ! ! A3 A(3,1,8) 110.7128 estimate D2E/DX2 ! ! A4 A(1,3,4) 108.191 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.7128 estimate D2E/DX2 ! ! A6 A(4,3,5) 110.7248 estimate D2E/DX2 ! ! A7 A(3,5,6) 120.2269 estimate D2E/DX2 ! ! A8 A(3,5,7) 119.8865 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.8865 estimate D2E/DX2 ! ! A10 A(1,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(1,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -1.505 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 119.9945 estimate D2E/DX2 ! ! D3 D(8,1,3,4) -121.4996 estimate D2E/DX2 ! ! D4 D(8,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,8,9) -144.9558 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 35.0442 estimate D2E/DX2 ! ! D7 D(3,1,8,9) -23.4563 estimate D2E/DX2 ! ! D8 D(3,1,8,10) 156.5437 estimate D2E/DX2 ! ! D9 D(1,3,5,6) -157.1046 estimate D2E/DX2 ! ! D10 D(1,3,5,7) 22.8954 estimate D2E/DX2 ! ! D11 D(4,3,5,6) -37.11 estimate D2E/DX2 ! ! D12 D(4,3,5,7) 142.89 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.117146 3 6 0 1.440348 0.000000 -0.544976 4 1 0 2.141984 0.027875 0.323900 5 6 0 1.664391 -1.097840 -1.307288 6 1 0 2.662059 -1.453138 -1.460005 7 1 0 0.840791 -1.611104 -1.758001 8 6 0 -0.672550 -1.097840 -0.423073 9 1 0 -0.363763 -1.610032 -1.310321 10 1 0 -1.515244 -1.453669 0.132042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117146 0.000000 3 C 1.540000 2.199375 0.000000 4 H 2.166514 2.284319 1.117146 0.000000 5 C 2.384209 3.139001 1.355200 2.038652 0.000000 6 H 3.365974 3.979934 2.107479 2.376173 1.070000 7 H 2.528468 3.401332 2.103938 2.951892 1.070000 8 C 1.355200 2.007449 2.384209 3.121988 2.498626 9 H 2.107479 2.935494 2.536291 3.410599 2.091831 10 H 2.103938 2.319385 3.362593 3.950582 3.508328 6 7 8 9 10 6 H 0.000000 7 H 1.852234 0.000000 8 C 3.510140 2.082228 0.000000 9 H 3.033581 1.285056 1.070000 0.000000 10 H 4.470400 3.024558 1.070000 1.852234 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 -0.769009 0.686337 -0.176873 2 1 0 -1.166304 1.349968 0.629207 3 6 0 0.770988 0.688507 -0.174918 4 1 0 1.117746 1.384933 0.626808 5 6 0 1.251798 -0.561128 0.034374 6 1 0 2.238654 -0.700380 0.423761 7 1 0 0.642473 -1.411444 -0.190539 8 6 0 -1.246824 -0.564649 0.031203 9 1 0 -0.642544 -1.417231 -0.198684 10 1 0 -2.231744 -0.700248 0.426733 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0473229 7.5349984 5.4332075 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.5930673953 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.168962032167 A.U. after 13 cycles Convg = 0.3458D-08 -V/T = 1.0126 ********************************************************************** 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 -- -1.36300 -1.09622 -0.88832 -0.68880 -0.63725 Alpha occ. eigenvalues -- -0.55375 -0.50149 -0.45659 -0.43117 -0.41291 Alpha occ. eigenvalues -- -0.34581 Alpha virt. eigenvalues -- 0.00978 0.03815 0.13828 0.14110 0.16297 Alpha virt. eigenvalues -- 0.16798 0.18134 0.18523 0.19490 0.20198 Alpha virt. eigenvalues -- 0.20606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.143280 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.870473 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.138747 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.869739 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.223243 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888601 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.874112 0.000000 0.000000 0.000000 8 C 0.000000 4.226507 0.000000 0.000000 9 H 0.000000 0.000000 0.875577 0.000000 10 H 0.000000 0.000000 0.000000 0.889720 Mulliken atomic charges: 1 1 C -0.143280 2 H 0.129527 3 C -0.138747 4 H 0.130261 5 C -0.223243 6 H 0.111399 7 H 0.125888 8 C -0.226507 9 H 0.124423 10 H 0.110280 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013753 3 C -0.008487 5 C 0.014044 8 C 0.008195 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -0.7848 Z= 1.4179 Tot= 1.6206 N-N= 7.159306739530D+01 E-N=-1.147391688876D+02 KE=-1.335843500007D+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 0.057572470 -0.055432189 0.005913591 2 1 -0.009996217 0.036820095 -0.004854213 3 6 -0.042280601 -0.053060296 0.047726400 4 1 0.007596521 0.034320983 -0.014030774 5 6 0.035490423 0.043537223 -0.000832570 6 1 0.017508497 -0.008399495 -0.008062215 7 1 0.013786826 -0.015583669 -0.034796233 8 6 -0.027625353 0.042101045 0.020419606 9 1 -0.033224546 -0.015472158 -0.016827429 10 1 -0.018828020 -0.008831539 0.005343837 ------------------------------------------------------------------- Cartesian Forces: Max 0.057572470 RMS 0.029718956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.216909222 RMS 0.061415200 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 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.04278 0.04325 0.12238 0.12252 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.23457 0.23460 Eigenvalues --- 0.28519 0.31855 0.31855 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-2.64928305D-01 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.27400045 RMS(Int)= 0.01758687 Iteration 2 RMS(Cart)= 0.03826248 RMS(Int)= 0.00165910 Iteration 3 RMS(Cart)= 0.00091735 RMS(Int)= 0.00160426 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00160426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11110 -0.00485 0.00000 -0.00373 -0.00373 2.10738 R2 2.91018 0.03356 0.00000 0.02732 0.02732 2.93750 R3 2.56096 0.02233 0.00000 0.01244 0.01244 2.57339 R4 2.11110 -0.00529 0.00000 -0.00406 -0.00406 2.10704 R5 2.56096 0.01978 0.00000 0.01101 0.01101 2.57197 R6 2.02201 0.02026 0.00000 0.01424 0.01424 2.03625 R7 2.02201 0.01152 0.00000 0.00810 0.00810 2.03010 R8 2.02201 0.01177 0.00000 0.00827 0.00827 2.03028 R9 2.02201 0.02054 0.00000 0.01443 0.01443 2.03644 A1 1.93251 -0.05240 0.00000 -0.03925 -0.04371 1.88880 A2 1.88829 -0.03281 0.00000 -0.01297 -0.01583 1.87246 A3 1.93230 0.21691 0.00000 0.19914 0.19665 2.12896 A4 1.88829 -0.05137 0.00000 -0.03672 -0.04082 1.84747 A5 1.93230 0.21654 0.00000 0.19859 0.19607 2.12837 A6 1.93251 -0.03357 0.00000 -0.01547 -0.01864 1.91388 A7 2.09836 -0.01605 0.00000 -0.01691 -0.01705 2.08131 A8 2.09241 0.04153 0.00000 0.04377 0.04363 2.13604 A9 2.09241 -0.02548 0.00000 -0.02685 -0.02699 2.06542 A10 2.09836 0.04066 0.00000 0.04284 0.04270 2.14106 A11 2.09241 -0.01497 0.00000 -0.01577 -0.01591 2.07650 A12 2.09241 -0.02569 0.00000 -0.02707 -0.02721 2.06521 D1 -0.02627 0.00376 0.00000 0.00431 0.00394 -0.02233 D2 2.09430 0.06282 0.00000 0.08409 0.08420 2.17849 D3 -2.12057 -0.06288 0.00000 -0.08419 -0.08430 -2.20487 D4 0.00000 -0.00382 0.00000 -0.00441 -0.00404 -0.00404 D5 -2.52996 -0.04172 0.00000 -0.06023 -0.06187 -2.59183 D6 0.61164 -0.02108 0.00000 -0.02855 -0.03019 0.58144 D7 -0.40939 0.00629 0.00000 0.00585 0.00749 -0.40190 D8 2.73220 0.02693 0.00000 0.03753 0.03917 2.77138 D9 -2.74199 -0.03045 0.00000 -0.04113 -0.04237 -2.78437 D10 0.39960 -0.00993 0.00000 -0.00964 -0.01089 0.38871 D11 -0.64769 0.02502 0.00000 0.03280 0.03404 -0.61365 D12 2.49390 0.04553 0.00000 0.06429 0.06553 2.55943 Item Value Threshold Converged? Maximum Force 0.216909 0.000450 NO RMS Force 0.061415 0.000300 NO Maximum Displacement 0.845481 0.001800 NO RMS Displacement 0.303643 0.001200 NO Predicted change in Energy=-1.075711D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014067 -0.100868 -0.016384 2 1 0 0.034407 -0.040768 1.096114 3 6 0 1.439620 -0.100335 -0.566956 4 1 0 2.103128 -0.015356 0.325097 5 6 0 1.899317 -1.084165 -1.387413 6 1 0 2.961630 -1.239440 -1.479418 7 1 0 1.241439 -1.698907 -1.973396 8 6 0 -0.903766 -1.082927 -0.330134 9 1 0 -0.811172 -1.689274 -1.212209 10 1 0 -1.752520 -1.243708 0.314124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115175 0.000000 3 C 1.554456 2.178067 0.000000 4 H 2.146261 2.207877 1.115000 0.000000 5 C 2.551006 3.276352 1.361027 2.028937 0.000000 6 H 3.505935 4.079070 2.108711 2.343434 1.077535 7 H 2.821333 3.691645 2.138406 2.976563 1.074284 8 C 1.361781 2.000113 2.552064 3.257369 2.995850 9 H 2.142057 2.959888 2.829690 3.695736 2.782733 10 H 2.106547 2.291655 3.503335 4.046603 4.031947 6 7 8 9 10 6 H 0.000000 7 H 1.847749 0.000000 8 C 4.035670 2.771578 0.000000 9 H 3.808908 2.189226 1.074377 0.000000 10 H 5.043810 3.795226 1.077637 1.847798 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 0.775522 -0.612548 -0.177342 2 1 0 1.124274 -1.374096 0.558885 3 6 0 -0.778934 -0.613011 -0.177677 4 1 0 -1.083425 -1.400795 0.550269 5 6 0 -1.499477 0.519837 0.045632 6 1 0 -2.525501 0.436998 0.364213 7 1 0 -1.091844 1.501332 -0.111178 8 6 0 1.496370 0.521836 0.041742 9 1 0 1.097309 1.504647 -0.128896 10 1 0 2.518301 0.435230 0.372586 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4410965 5.7682080 4.5751805 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.7584356477 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.119538925452 A.U. after 15 cycles Convg = 0.6442D-08 -V/T = 1.0090 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 0.058317333 -0.066838842 -0.007176000 2 1 -0.005763782 0.034254760 -0.003233668 3 6 -0.051646006 -0.064069054 0.038633921 4 1 0.005803127 0.032407574 -0.009762014 5 6 -0.019966580 0.043032103 0.014775588 6 1 0.013700990 -0.004542633 -0.003968292 7 1 -0.007030924 -0.005868107 -0.015275991 8 6 0.024624003 0.042209226 -0.004071576 9 1 -0.004761689 -0.005833774 -0.015741198 10 1 -0.013276471 -0.004751252 0.005819229 ------------------------------------------------------------------- Cartesian Forces: Max 0.066838842 RMS 0.028596423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.063948632 RMS 0.018184283 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= -4.94D-02 DEPred=-1.08D-01 R= 4.59D-01 Trust test= 4.59D-01 RLast= 3.41D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.347 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.16312. Iteration 1 RMS(Cart)= 0.26962117 RMS(Int)= 0.02213586 Iteration 2 RMS(Cart)= 0.06687554 RMS(Int)= 0.00429136 Iteration 3 RMS(Cart)= 0.00250525 RMS(Int)= 0.00406649 Iteration 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.00406649 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00406649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10738 -0.00163 -0.00433 0.00000 -0.00433 2.10304 R2 2.93750 -0.06395 0.03177 0.00000 0.03177 2.96927 R3 2.57339 -0.02388 0.01446 0.00000 0.01446 2.58786 R4 2.10704 -0.00189 -0.00472 0.00000 -0.00472 2.10233 R5 2.57197 -0.02538 0.01281 0.00000 0.01281 2.58478 R6 2.03625 0.01450 0.01656 0.00000 0.01656 2.05281 R7 2.03010 0.01600 0.00942 0.00000 0.00942 2.03952 R8 2.03028 0.01581 0.00962 0.00000 0.00962 2.03990 R9 2.03644 0.01464 0.01679 0.00000 0.01679 2.05322 A1 1.88880 0.00003 -0.05084 0.00000 -0.06181 1.82699 A2 1.87246 0.01904 -0.01841 0.00000 -0.02665 1.84581 A3 2.12896 0.00845 0.22873 0.00000 0.22185 2.35081 A4 1.84747 0.00449 -0.04748 0.00000 -0.05777 1.78970 A5 2.12837 0.00794 0.22805 0.00000 0.22117 2.34953 A6 1.91388 0.01502 -0.02168 0.00000 -0.03042 1.88345 A7 2.08131 0.00294 -0.01983 0.00000 -0.02015 2.06115 A8 2.13604 0.00146 0.05074 0.00000 0.05042 2.18646 A9 2.06542 -0.00457 -0.03140 0.00000 -0.03172 2.03370 A10 2.14106 0.00098 0.04967 0.00000 0.04934 2.19040 A11 2.07650 0.00369 -0.01851 0.00000 -0.01883 2.05767 A12 2.06521 -0.00484 -0.03165 0.00000 -0.03197 2.03323 D1 -0.02233 0.00126 0.00458 0.00000 0.00365 -0.01868 D2 2.17849 0.03350 0.09793 0.00000 0.09738 2.27588 D3 -2.20487 -0.03342 -0.09805 0.00000 -0.09750 -2.30237 D4 -0.00404 -0.00118 -0.00470 0.00000 -0.00377 -0.00781 D5 -2.59183 -0.01868 -0.07196 0.00000 -0.07551 -2.66734 D6 0.58144 -0.01225 -0.03512 0.00000 -0.03868 0.54276 D7 -0.40190 0.00716 0.00872 0.00000 0.01228 -0.38961 D8 2.77138 0.01360 0.04556 0.00000 0.04911 2.82049 D9 -2.78437 -0.01455 -0.04929 0.00000 -0.05187 -2.83623 D10 0.38871 -0.00804 -0.01266 0.00000 -0.01526 0.37345 D11 -0.61365 0.01383 0.03960 0.00000 0.04220 -0.57145 D12 2.55943 0.02034 0.07622 0.00000 0.07880 2.63823 Item Value Threshold Converged? Maximum Force 0.063949 0.000450 NO RMS Force 0.018184 0.000300 NO Maximum Displacement 0.926065 0.001800 NO RMS Displacement 0.327028 0.001200 NO Predicted change in Energy=-5.877725D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042253 -0.250737 -0.066937 2 1 0 0.071840 -0.112052 1.031359 3 6 0 1.427287 -0.250154 -0.623123 4 1 0 2.033374 -0.089968 0.295932 5 6 0 2.138437 -1.066415 -1.459109 6 1 0 3.221993 -0.989899 -1.449098 7 1 0 1.709970 -1.746853 -2.178994 8 6 0 -1.132610 -1.063496 -0.227857 9 1 0 -1.301225 -1.728486 -1.061289 10 1 0 -1.928797 -0.997688 0.508540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112882 0.000000 3 C 1.571270 2.143273 0.000000 4 H 2.113232 2.094983 1.112503 0.000000 5 C 2.712726 3.374028 1.367804 2.011133 0.000000 6 H 3.621053 4.104479 2.109604 2.295173 1.086300 7 H 3.125609 3.957577 2.177327 2.995850 1.079266 8 C 1.369435 1.985339 2.714927 3.353441 3.495102 9 H 2.181166 2.979487 3.134043 3.955545 3.525319 10 H 2.109066 2.249498 3.619774 4.070376 4.518712 6 7 8 9 10 6 H 0.000000 7 H 1.841722 0.000000 8 C 4.523208 3.514851 0.000000 9 H 4.599500 3.211992 1.079468 0.000000 10 H 5.510267 4.585271 1.086519 1.841813 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 0.783640 -0.495379 -0.169340 2 1 0 1.064932 -1.364879 0.465759 3 6 0 -0.787629 -0.495262 -0.170953 4 1 0 -1.029922 -1.384124 0.452652 5 6 0 -1.748512 0.451636 0.054824 6 1 0 -2.758644 0.114444 0.269257 7 1 0 -1.602196 1.518311 -0.020099 8 6 0 1.746588 0.453058 0.051002 9 1 0 1.609699 1.519488 -0.045126 10 1 0 2.751602 0.112443 0.284354 --------------------------------------------------------------------- Rotational constants (GHZ): 24.5486813 4.5108362 3.8819416 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 68.3609977976 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.119626750379 A.U. after 13 cycles Convg = 0.3252D-08 -V/T = 1.0090 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 0.046323526 -0.065566776 -0.009185062 2 1 -0.001969022 0.030330043 -0.000812352 3 6 -0.044562083 -0.062600353 0.029067333 4 1 0.004769573 0.029275843 -0.004978311 5 6 -0.043702143 0.038973920 0.019120899 6 1 0.008800833 -0.002642073 0.000191090 7 1 -0.005684717 -0.001941207 -0.011217724 8 6 0.045803757 0.038706552 -0.015975859 9 1 -0.002977988 -0.001883114 -0.011754712 10 1 -0.006801738 -0.002652835 0.005544698 ------------------------------------------------------------------- Cartesian Forces: Max 0.065566776 RMS 0.027829645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.086566091 RMS 0.022966999 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 3 2 ITU= 0 0 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.54076. Iteration 1 RMS(Cart)= 0.16571599 RMS(Int)= 0.00770213 Iteration 2 RMS(Cart)= 0.01260072 RMS(Int)= 0.00054018 Iteration 3 RMS(Cart)= 0.00003925 RMS(Int)= 0.00053995 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10304 0.00278 0.00234 0.00000 0.00234 2.10539 R2 2.96927 -0.08657 -0.01718 0.00000 -0.01718 2.95209 R3 2.58786 -0.04636 -0.00782 0.00000 -0.00782 2.58003 R4 2.10233 0.00270 0.00255 0.00000 0.00255 2.10488 R5 2.58478 -0.04657 -0.00693 0.00000 -0.00693 2.57785 R6 2.05281 0.00859 -0.00896 0.00000 -0.00896 2.04385 R7 2.03952 0.01096 -0.00509 0.00000 -0.00509 2.03443 R8 2.03990 0.01070 -0.00520 0.00000 -0.00520 2.03470 R9 2.05322 0.00858 -0.00908 0.00000 -0.00908 2.04415 A1 1.82699 0.00771 0.03342 0.00000 0.03490 1.86189 A2 1.84581 0.02558 0.01441 0.00000 0.01549 1.86129 A3 2.35081 -0.02786 -0.11997 0.00000 -0.11908 2.23172 A4 1.78970 0.01273 0.03124 0.00000 0.03262 1.82231 A5 2.34953 -0.02842 -0.11960 0.00000 -0.11871 2.23083 A6 1.88345 0.02106 0.01645 0.00000 0.01760 1.90105 A7 2.06115 0.00409 0.01090 0.00000 0.01094 2.07209 A8 2.18646 -0.00372 -0.02727 0.00000 -0.02722 2.15924 A9 2.03370 -0.00054 0.01715 0.00000 0.01719 2.05090 A10 2.19040 -0.00410 -0.02668 0.00000 -0.02664 2.16376 A11 2.05767 0.00467 0.01018 0.00000 0.01023 2.06789 A12 2.03323 -0.00073 0.01729 0.00000 0.01733 2.05056 D1 -0.01868 0.00060 -0.00197 0.00000 -0.00186 -0.02055 D2 2.27588 0.02514 -0.05266 0.00000 -0.05271 2.22317 D3 -2.30237 -0.02507 0.05272 0.00000 0.05277 -2.24960 D4 -0.00781 -0.00054 0.00204 0.00000 0.00193 -0.00588 D5 -2.66734 -0.01473 0.04083 0.00000 0.04132 -2.62602 D6 0.54276 -0.01167 0.02092 0.00000 0.02140 0.56416 D7 -0.38961 0.00518 -0.00664 0.00000 -0.00713 -0.39674 D8 2.82049 0.00824 -0.02656 0.00000 -0.02704 2.79345 D9 -2.83623 -0.00850 0.02805 0.00000 0.02841 -2.80782 D10 0.37345 -0.00544 0.00825 0.00000 0.00862 0.38207 D11 -0.57145 0.01279 -0.02282 0.00000 -0.02318 -0.59464 D12 2.63823 0.01585 -0.04261 0.00000 -0.04298 2.59525 Item Value Threshold Converged? Maximum Force 0.086566 0.000450 NO RMS Force 0.022967 0.000300 NO Maximum Displacement 0.490295 0.001800 NO RMS Displacement 0.173395 0.001200 NO Predicted change in Energy=-1.885824D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025631 -0.165782 -0.035954 2 1 0 0.051753 -0.070459 1.071381 3 6 0 1.435301 -0.165170 -0.589196 4 1 0 2.074242 -0.046525 0.315430 5 6 0 2.014201 -1.076256 -1.423266 6 1 0 3.093608 -1.124207 -1.471781 7 1 0 1.457736 -1.728360 -2.074507 8 6 0 -1.014626 -1.074263 -0.282089 9 1 0 -1.041772 -1.714531 -1.147327 10 1 0 -1.846795 -1.130196 0.406734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114122 0.000000 3 C 1.562177 2.163490 0.000000 4 H 2.132407 2.159281 1.113853 0.000000 5 C 2.629546 3.329578 1.364139 2.021636 0.000000 6 H 3.565085 4.102553 2.109192 2.322634 1.081560 7 H 2.966095 3.823877 2.156436 2.986711 1.076572 8 C 1.365296 1.994160 2.631142 3.309741 3.236677 9 H 2.160165 2.970091 2.974545 3.825107 3.134088 10 H 2.107772 2.273606 3.563046 4.069055 4.273066 6 7 8 9 10 6 H 0.000000 7 H 1.845090 0.000000 8 C 4.277318 3.123008 0.000000 9 H 4.189883 2.665969 1.076715 0.000000 10 H 5.285492 4.175437 1.081716 1.845159 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 0.779210 -0.562409 -0.175050 2 1 0 1.098528 -1.374512 0.517620 3 6 0 -0.782967 -0.562486 -0.176124 4 1 0 -1.060602 -1.397619 0.506621 5 6 0 -1.619582 0.490893 0.050468 6 1 0 -2.646374 0.289595 0.324239 7 1 0 -1.329531 1.520773 -0.068802 8 6 0 1.617092 0.492527 0.046527 9 1 0 1.336351 1.522952 -0.090312 10 1 0 2.639106 0.287659 0.335711 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4087128 5.1088063 4.2221113 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.0410013128 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.116887750592 A.U. after 12 cycles Convg = 0.6276D-08 -V/T = 1.0088 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 0.053693105 -0.067743660 -0.009334719 2 1 -0.003840678 0.032534543 -0.002229212 3 6 -0.049828008 -0.064846730 0.033954074 4 1 0.005147526 0.031047264 -0.007545369 5 6 -0.032207132 0.041963782 0.017857068 6 1 0.011506423 -0.003335046 -0.001892074 7 1 -0.006525094 -0.003820592 -0.013239042 8 6 0.036047760 0.041421063 -0.009584819 9 1 -0.003752898 -0.003777356 -0.013846482 10 1 -0.010241005 -0.003443268 0.005860574 ------------------------------------------------------------------- Cartesian Forces: Max 0.067743660 RMS 0.028577689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.077563573 RMS 0.020269906 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 3 2 4 ITU= 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.02652 0.02681 0.02688 0.02698 Eigenvalues --- 0.02905 0.03282 0.13807 0.14109 0.15186 Eigenvalues --- 0.16000 0.16000 0.16017 0.17677 0.23300 Eigenvalues --- 0.31315 0.31855 0.32616 0.37209 0.37230 Eigenvalues --- 0.37230 0.37421 0.53929 0.59466 RFO step: Lambda=-6.37704279D-02 EMin= 2.36824192D-03 Quartic linear search produced a step of -0.00042. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.12412400 RMS(Int)= 0.01527991 Iteration 2 RMS(Cart)= 0.01376730 RMS(Int)= 0.00301809 Iteration 3 RMS(Cart)= 0.00036738 RMS(Int)= 0.00300541 Iteration 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.00300541 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00300541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10539 0.00030 0.00000 -0.00055 -0.00055 2.10483 R2 2.95209 -0.07756 -0.00001 -0.18234 -0.18234 2.76975 R3 2.58003 -0.03557 0.00000 -0.04604 -0.04605 2.53399 R4 2.10488 0.00013 0.00000 -0.00095 -0.00095 2.10393 R5 2.57785 -0.03647 0.00000 -0.04740 -0.04740 2.53045 R6 2.04385 0.01172 0.00000 0.02253 0.02253 2.06638 R7 2.03443 0.01370 0.00000 0.02735 0.02735 2.06177 R8 2.03470 0.01347 0.00000 0.02689 0.02689 2.06159 R9 2.04415 0.01179 0.00000 0.02270 0.02270 2.06684 A1 1.86189 0.00425 0.00001 0.05662 0.04881 1.91070 A2 1.86129 0.02316 0.00000 0.14260 0.13667 1.99797 A3 2.23172 -0.01255 -0.00004 -0.02540 -0.03145 2.20028 A4 1.82231 0.00908 0.00001 0.07533 0.06794 1.89025 A5 2.23083 -0.01311 -0.00004 -0.02751 -0.03341 2.19741 A6 1.90105 0.01883 0.00001 0.12483 0.11882 2.01987 A7 2.07209 0.00381 0.00000 0.01610 0.01579 2.08788 A8 2.15924 -0.00166 -0.00001 -0.01004 -0.01037 2.14887 A9 2.05090 -0.00234 0.00001 -0.00800 -0.00832 2.04257 A10 2.16376 -0.00208 -0.00001 -0.01157 -0.01189 2.15187 A11 2.06789 0.00447 0.00000 0.01859 0.01828 2.08618 A12 2.05056 -0.00258 0.00001 -0.00894 -0.00925 2.04131 D1 -0.02055 0.00092 0.00000 0.00595 0.00555 -0.01500 D2 2.22317 0.02913 -0.00002 0.26744 0.26660 2.48977 D3 -2.24960 -0.02905 0.00002 -0.26632 -0.26548 -2.51507 D4 -0.00588 -0.00083 0.00000 -0.00483 -0.00443 -0.01031 D5 -2.62602 -0.01651 0.00001 -0.16784 -0.17020 -2.79622 D6 0.56416 -0.01179 0.00001 -0.11957 -0.12197 0.44220 D7 -0.39674 0.00613 0.00000 0.07113 0.07353 -0.32321 D8 2.79345 0.01085 -0.00001 0.11939 0.12176 2.91521 D9 -2.80782 -0.01143 0.00001 -0.12028 -0.12221 -2.93003 D10 0.38207 -0.00666 0.00000 -0.07138 -0.07334 0.30873 D11 -0.59464 0.01312 -0.00001 0.12693 0.12889 -0.46575 D12 2.59525 0.01789 -0.00002 0.17583 0.17776 2.77301 Item Value Threshold Converged? Maximum Force 0.077564 0.000450 NO RMS Force 0.020270 0.000300 NO Maximum Displacement 0.296377 0.001800 NO RMS Displacement 0.131877 0.001200 NO Predicted change in Energy=-4.287260D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047667 -0.241700 0.028105 2 1 0 0.057937 0.037678 1.106280 3 6 0 1.418466 -0.238183 -0.490678 4 1 0 2.103835 0.060017 0.334486 5 6 0 1.922824 -1.100562 -1.382302 6 1 0 3.002610 -1.133260 -1.551704 7 1 0 1.300900 -1.725203 -2.025271 8 6 0 -0.923696 -1.100469 -0.314031 9 1 0 -0.894683 -1.707363 -1.220122 10 1 0 -1.837845 -1.146703 0.284660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113831 0.000000 3 C 1.465687 2.115990 0.000000 4 H 2.100649 2.186747 1.113351 0.000000 5 C 2.498620 3.311561 1.339055 2.080161 0.000000 6 H 3.467328 4.136070 2.106288 2.406121 1.093482 7 H 2.826256 3.802540 2.140099 3.065969 1.091043 8 C 1.340928 2.067913 2.502092 3.306546 3.040376 9 H 2.143423 3.060196 2.835707 3.812026 2.886669 10 H 2.107132 2.381555 3.468446 4.122559 4.113821 6 7 8 9 10 6 H 0.000000 7 H 1.862923 0.000000 8 C 4.116891 2.875319 0.000000 9 H 3.953281 2.338624 1.090946 0.000000 10 H 5.177105 3.939817 1.093726 1.862328 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 -0.730731 0.568019 -0.127294 2 1 0 -1.100490 1.496435 0.364581 3 6 0 0.734952 0.567175 -0.130435 4 1 0 1.086168 1.508599 0.349063 5 6 0 1.519945 -0.503169 0.046248 6 1 0 2.590169 -0.365317 0.223226 7 1 0 1.163538 -1.528501 -0.063497 8 6 0 -1.520427 -0.502467 0.041611 9 1 0 -1.174911 -1.528579 -0.092088 10 1 0 -2.586912 -0.359990 0.237939 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9556097 5.7579262 4.5779912 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9548121498 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.760462710805E-01 A.U. after 15 cycles Convg = 0.3939D-08 -V/T = 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019893260 -0.035127621 0.014106167 2 1 -0.008414268 0.020364231 -0.006079196 3 6 -0.008620512 -0.032171944 0.027753954 4 1 0.004397400 0.019910314 -0.011686511 5 6 -0.005423898 0.018042698 -0.006070640 6 1 0.003235365 -0.004300498 -0.001388715 7 1 -0.001247281 -0.000772511 -0.004883977 8 6 0.001588701 0.018973838 -0.008215706 9 1 -0.002029202 -0.000857805 -0.004264837 10 1 -0.003379564 -0.004060701 0.000729461 ------------------------------------------------------------------- Cartesian Forces: Max 0.035127621 RMS 0.013800139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019126400 RMS 0.007676577 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 3 4 5 DE= -4.08D-02 DEPred=-4.29D-02 R= 9.53D-01 SS= 1.41D+00 RLast= 5.98D-01 DXNew= 5.0454D-01 1.7930D+00 Trust test= 9.53D-01 RLast= 5.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.02307 0.02528 0.02649 0.02681 Eigenvalues --- 0.02709 0.03363 0.13091 0.14690 0.15267 Eigenvalues --- 0.15905 0.16000 0.16001 0.16987 0.22606 Eigenvalues --- 0.31769 0.31856 0.34448 0.37183 0.37230 Eigenvalues --- 0.37230 0.37263 0.53934 0.60894 RFO step: Lambda=-1.55613537D-02 EMin= 2.36824992D-03 Quartic linear search produced a step of 0.64077. Iteration 1 RMS(Cart)= 0.12412136 RMS(Int)= 0.04005438 Iteration 2 RMS(Cart)= 0.02694666 RMS(Int)= 0.01001917 Iteration 3 RMS(Cart)= 0.00227484 RMS(Int)= 0.00989708 Iteration 4 RMS(Cart)= 0.00000762 RMS(Int)= 0.00989707 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00989707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10483 -0.00085 -0.00035 -0.00091 -0.00127 2.10357 R2 2.76975 -0.00848 -0.11684 0.09508 -0.02176 2.74799 R3 2.53399 -0.00324 -0.02951 0.01935 -0.01016 2.52383 R4 2.10393 -0.00062 -0.00061 0.00055 -0.00006 2.10387 R5 2.53045 -0.00143 -0.03037 0.02563 -0.00474 2.52571 R6 2.06638 0.00354 0.01444 -0.00938 0.00506 2.07144 R7 2.06177 0.00403 0.01752 -0.01008 0.00744 2.06921 R8 2.06159 0.00397 0.01723 -0.01002 0.00721 2.06880 R9 2.06684 0.00340 0.01454 -0.01013 0.00442 2.07126 A1 1.91070 0.00535 0.03128 0.08393 0.09154 2.00224 A2 1.99797 0.00681 0.08758 0.02592 0.09078 2.08874 A3 2.20028 -0.00200 -0.02015 0.00302 -0.03987 2.16041 A4 1.89025 0.00775 0.04353 0.08698 0.10726 1.99751 A5 2.19741 -0.00206 -0.02141 0.00409 -0.03999 2.15742 A6 2.01987 0.00456 0.07614 0.02306 0.07611 2.09599 A7 2.08788 0.00413 0.01012 0.02503 0.03438 2.12226 A8 2.14887 -0.00073 -0.00664 -0.00707 -0.01447 2.13440 A9 2.04257 -0.00340 -0.00533 -0.01044 -0.01653 2.02604 A10 2.15187 -0.00099 -0.00762 -0.00756 -0.01589 2.13597 A11 2.08618 0.00429 0.01172 0.02357 0.03457 2.12074 A12 2.04131 -0.00330 -0.00593 -0.00872 -0.01537 2.02595 D1 -0.01500 0.00041 0.00356 0.00013 0.00230 -0.01270 D2 2.48977 0.01913 0.17083 0.19661 0.36824 2.85800 D3 -2.51507 -0.01911 -0.17011 -0.19823 -0.36913 -2.88421 D4 -0.01031 -0.00039 -0.00284 -0.00175 -0.00320 -0.01351 D5 -2.79622 -0.01184 -0.10906 -0.09017 -0.20212 -2.99834 D6 0.44220 -0.01165 -0.07815 -0.18181 -0.26287 0.17933 D7 -0.32321 0.00785 0.04712 0.13374 0.18377 -0.13944 D8 2.91521 0.00803 0.07802 0.04211 0.12302 3.03822 D9 -2.93003 -0.00816 -0.07831 -0.03690 -0.11678 -3.04681 D10 0.30873 -0.00800 -0.04699 -0.13079 -0.17938 0.12935 D11 -0.46575 0.01249 0.08259 0.19095 0.27514 -0.19061 D12 2.77301 0.01265 0.11390 0.09705 0.21253 2.98554 Item Value Threshold Converged? Maximum Force 0.019126 0.000450 NO RMS Force 0.007677 0.000300 NO Maximum Displacement 0.279465 0.001800 NO RMS Displacement 0.139902 0.001200 NO Predicted change in Energy=-2.472000D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095777 -0.336148 0.147954 2 1 0 -0.026675 0.141937 1.145736 3 6 0 1.455755 -0.329301 -0.366853 4 1 0 2.198074 0.165539 0.299161 5 6 0 1.870577 -1.107463 -1.371214 6 1 0 2.923097 -1.139801 -1.675718 7 1 0 1.180667 -1.723453 -1.957357 8 6 0 -0.878841 -1.108411 -0.339317 9 1 0 -0.755405 -1.703724 -1.249741 10 1 0 -1.865010 -1.154922 0.136774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113161 0.000000 3 C 1.454171 2.169698 0.000000 4 H 2.166612 2.380495 1.113319 0.000000 5 C 2.460227 3.390517 1.336547 2.125546 0.000000 6 H 3.459101 4.278389 2.126765 2.475827 1.096160 7 H 2.744802 3.816614 2.132848 3.113725 1.094980 8 C 1.335554 2.120127 2.461323 3.390872 2.936684 9 H 2.132681 3.110598 2.749139 3.823125 2.695564 10 H 2.124900 2.465628 3.458724 4.275352 4.028758 6 7 8 9 10 6 H 0.000000 7 H 1.859041 0.000000 8 C 4.030098 2.690336 0.000000 9 H 3.745777 2.061429 1.094763 0.000000 10 H 5.119700 3.739621 1.096063 1.858717 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 -0.726460 0.589009 -0.052071 2 1 0 -1.191628 1.577469 0.161691 3 6 0 0.727702 0.589605 -0.057140 4 1 0 1.188772 1.583346 0.141285 5 6 0 1.468286 -0.520282 0.020596 6 1 0 2.560552 -0.477339 0.102312 7 1 0 1.027919 -1.521765 -0.025137 8 6 0 -1.468394 -0.519436 0.015650 9 1 0 -1.033283 -1.521482 -0.055681 10 1 0 -2.559135 -0.473605 0.113319 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1223640 6.1053203 4.6963328 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1854155476 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.538202669702E-01 A.U. after 12 cycles Convg = 0.4603D-08 -V/T = 1.0040 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 0.007488342 -0.010868409 0.012331321 2 1 -0.001615601 0.005379298 -0.009021460 3 6 0.002522079 -0.011122920 0.013793732 4 1 -0.004447603 0.005088936 -0.008633424 5 6 0.001664135 0.008301351 -0.001656446 6 1 0.000633492 -0.001238437 -0.000721006 7 1 0.000756504 -0.000819750 -0.003123239 8 6 -0.003258271 0.007496412 -0.000843839 9 1 -0.002533270 -0.001038692 -0.001851555 10 1 -0.001209808 -0.001177789 -0.000274085 ------------------------------------------------------------------- Cartesian Forces: Max 0.013793732 RMS 0.005913287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009751075 RMS 0.004394022 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.22D-02 DEPred=-2.47D-02 R= 8.99D-01 SS= 1.41D+00 RLast= 7.99D-01 DXNew= 8.4853D-01 2.3974D+00 Trust test= 8.99D-01 RLast= 7.99D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01664 0.02597 0.02673 0.02682 Eigenvalues --- 0.02685 0.03218 0.14485 0.15546 0.15760 Eigenvalues --- 0.15998 0.16000 0.16024 0.17241 0.22095 Eigenvalues --- 0.31701 0.31860 0.34651 0.37073 0.37228 Eigenvalues --- 0.37230 0.37233 0.53957 0.60999 RFO step: Lambda=-5.69349466D-03 EMin= 2.36822896D-03 Quartic linear search produced a step of 0.44786. Iteration 1 RMS(Cart)= 0.10810734 RMS(Int)= 0.01263473 Iteration 2 RMS(Cart)= 0.01207542 RMS(Int)= 0.00751904 Iteration 3 RMS(Cart)= 0.00012944 RMS(Int)= 0.00751794 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00751794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10357 -0.00560 -0.00057 -0.01995 -0.02052 2.08305 R2 2.74799 0.00118 -0.00975 -0.00497 -0.01471 2.73327 R3 2.52383 0.00314 -0.00455 -0.00025 -0.00480 2.51903 R4 2.10387 -0.00587 -0.00003 -0.02142 -0.02145 2.08242 R5 2.52571 0.00145 -0.00212 -0.00604 -0.00816 2.51754 R6 2.07144 0.00085 0.00227 -0.00071 0.00156 2.07300 R7 2.06921 0.00166 0.00333 -0.00034 0.00299 2.07220 R8 2.06880 0.00182 0.00323 0.00037 0.00360 2.07240 R9 2.07126 0.00102 0.00198 0.00006 0.00204 2.07330 A1 2.00224 -0.00432 0.04100 -0.04626 -0.02294 1.97930 A2 2.08874 -0.00303 0.04065 -0.02593 -0.00292 2.08582 A3 2.16041 0.00947 -0.01786 0.09290 0.05739 2.21780 A4 1.99751 -0.00370 0.04804 -0.04456 -0.01405 1.98346 A5 2.15742 0.00975 -0.01791 0.09436 0.05891 2.21633 A6 2.09599 -0.00391 0.03409 -0.02947 -0.01295 2.08304 A7 2.12226 -0.00013 0.01540 -0.01745 -0.00235 2.11991 A8 2.13440 0.00272 -0.00648 0.03221 0.02543 2.15983 A9 2.02604 -0.00260 -0.00740 -0.01499 -0.02269 2.00335 A10 2.13597 0.00259 -0.00712 0.03165 0.02425 2.16022 A11 2.12074 0.00007 0.01548 -0.01597 -0.00077 2.11997 A12 2.02595 -0.00268 -0.00688 -0.01591 -0.02307 2.00287 D1 -0.01270 0.00005 0.00103 -0.00353 -0.00373 -0.01642 D2 2.85800 0.00803 0.16492 0.07329 0.23821 3.09622 D3 -2.88421 -0.00809 -0.16532 -0.08354 -0.24887 -3.13307 D4 -0.01351 -0.00011 -0.00143 -0.00672 -0.00692 -0.02043 D5 -2.99834 -0.00513 -0.09052 -0.06275 -0.15403 3.13082 D6 0.17933 -0.00459 -0.11773 -0.05445 -0.17294 0.00640 D7 -0.13944 0.00335 0.08230 0.01931 0.10237 -0.03708 D8 3.03822 0.00388 0.05509 0.02761 0.08346 3.12169 D9 -3.04681 -0.00377 -0.05230 -0.02211 -0.07402 -3.12083 D10 0.12935 -0.00322 -0.08034 -0.01325 -0.09320 0.03615 D11 -0.19061 0.00483 0.12322 0.05812 0.18095 -0.00966 D12 2.98554 0.00539 0.09518 0.06698 0.16177 -3.13587 Item Value Threshold Converged? Maximum Force 0.009751 0.000450 NO RMS Force 0.004394 0.000300 NO Maximum Displacement 0.247546 0.001800 NO RMS Displacement 0.104227 0.001200 NO Predicted change in Energy=-5.636871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112854 -0.440501 0.184755 2 1 0 -0.013141 0.165373 1.096959 3 6 0 1.465067 -0.431818 -0.328543 4 1 0 2.157359 0.191216 0.260433 5 6 0 1.927117 -1.105019 -1.381223 6 1 0 2.980719 -1.046228 -1.680963 7 1 0 1.302395 -1.741105 -2.019629 8 6 0 -0.930434 -1.106102 -0.310679 9 1 0 -0.886401 -1.720813 -1.217799 10 1 0 -1.917518 -1.060751 0.166114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102304 0.000000 3 C 1.446385 2.138642 0.000000 4 H 2.141214 2.326266 1.101967 0.000000 5 C 2.487051 3.394096 1.332226 2.104345 0.000000 6 H 3.474545 4.260050 2.122202 2.445037 1.096985 7 H 2.822391 3.883094 2.144871 3.108619 1.096562 8 C 1.333015 2.107017 2.488654 3.397597 3.051502 9 H 2.145896 3.111011 2.825188 3.886580 2.884752 10 H 2.123080 2.448777 3.475935 4.263912 4.144567 6 7 8 9 10 6 H 0.000000 7 H 1.847788 0.000000 8 C 4.144681 2.882579 0.000000 9 H 3.952746 2.331130 1.096666 0.000000 10 H 5.234943 3.950721 1.097144 1.847729 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 0.722588 0.562120 0.002804 2 1 0 1.160043 1.573531 -0.024665 3 6 0 -0.723776 0.561711 0.010507 4 1 0 -1.166041 1.571015 0.004354 5 6 0 -1.525085 -0.502442 -0.007062 6 1 0 -2.616920 -0.396886 -0.018508 7 1 0 -1.163428 -1.537602 0.002723 8 6 0 1.526412 -0.501261 -0.001572 9 1 0 1.167492 -1.536917 0.034040 10 1 0 2.618017 -0.393907 -0.026004 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3428103 5.7625764 4.5378383 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9406989878 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.491189109759E-01 A.U. after 14 cycles Convg = 0.3367D-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 0.000568411 -0.000973397 0.000797924 2 1 -0.001364796 0.001792688 0.002376571 3 6 -0.000307954 -0.000934775 0.001425560 4 1 0.002331736 0.002190678 0.001169096 5 6 -0.000443407 -0.000589339 -0.003400205 6 1 0.000908806 -0.000204947 -0.000536545 7 1 -0.001005241 -0.000638270 0.000502028 8 6 -0.001001444 0.000138874 -0.002356119 9 1 0.001187327 -0.000612385 -0.000165519 10 1 -0.000873439 -0.000169127 0.000187209 ------------------------------------------------------------------- Cartesian Forces: Max 0.003400205 RMS 0.001308673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005075782 RMS 0.001957332 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.70D-03 DEPred=-5.64D-03 R= 8.34D-01 SS= 1.41D+00 RLast= 5.24D-01 DXNew= 1.4270D+00 1.5705D+00 Trust test= 8.34D-01 RLast= 5.24D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01523 0.02437 0.02680 0.02682 Eigenvalues --- 0.02692 0.03094 0.15484 0.15978 0.16000 Eigenvalues --- 0.16004 0.16015 0.16157 0.18935 0.22001 Eigenvalues --- 0.31848 0.32141 0.35600 0.36994 0.37229 Eigenvalues --- 0.37230 0.37284 0.54001 0.60961 RFO step: Lambda=-7.03261314D-04 EMin= 2.36850617D-03 Quartic linear search produced a step of -0.04223. Iteration 1 RMS(Cart)= 0.04558359 RMS(Int)= 0.00080571 Iteration 2 RMS(Cart)= 0.00100132 RMS(Int)= 0.00009352 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00009352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08305 0.00311 0.00087 0.00507 0.00593 2.08899 R2 2.73327 0.00168 0.00062 0.00949 0.01011 2.74339 R3 2.51903 0.00173 0.00020 0.00490 0.00510 2.52414 R4 2.08242 0.00333 0.00091 0.00554 0.00645 2.08887 R5 2.51754 0.00325 0.00034 0.00694 0.00728 2.52483 R6 2.07300 0.00101 -0.00007 0.00157 0.00151 2.07451 R7 2.07220 0.00065 -0.00013 0.00176 0.00164 2.07384 R8 2.07240 0.00053 -0.00015 0.00155 0.00140 2.07379 R9 2.07330 0.00086 -0.00009 0.00130 0.00121 2.07451 A1 1.97930 0.00353 0.00097 0.02077 0.02196 2.00126 A2 2.08582 0.00155 0.00012 0.00681 0.00716 2.09298 A3 2.21780 -0.00508 -0.00242 -0.02668 -0.02888 2.18891 A4 1.98346 0.00290 0.00059 0.01721 0.01798 2.00143 A5 2.21633 -0.00479 -0.00249 -0.02500 -0.02731 2.18902 A6 2.08304 0.00190 0.00055 0.00893 0.00966 2.09270 A7 2.11991 0.00117 0.00010 0.00784 0.00791 2.12782 A8 2.15983 -0.00156 -0.00107 -0.00888 -0.00998 2.14985 A9 2.00335 0.00040 0.00096 0.00124 0.00216 2.00551 A10 2.16022 -0.00162 -0.00102 -0.00929 -0.01036 2.14987 A11 2.11997 0.00112 0.00003 0.00770 0.00769 2.12766 A12 2.00287 0.00051 0.00097 0.00185 0.00278 2.00565 D1 -0.01642 -0.00004 0.00016 -0.00291 -0.00270 -0.01913 D2 3.09622 0.00066 -0.01006 0.04432 0.03435 3.13057 D3 -3.13307 -0.00066 0.01051 -0.04593 -0.03551 3.11460 D4 -0.02043 0.00005 0.00029 0.00130 0.00154 -0.01889 D5 3.13082 0.00026 0.00651 -0.00040 0.00617 3.13699 D6 0.00640 -0.00036 0.00730 -0.02021 -0.01284 -0.00644 D7 -0.03708 0.00092 -0.00432 0.04510 0.04071 0.00364 D8 3.12169 0.00031 -0.00352 0.02530 0.02171 -3.13979 D9 -3.12083 -0.00035 0.00313 -0.02697 -0.02382 3.13853 D10 0.03615 -0.00089 0.00394 -0.04392 -0.03997 -0.00382 D11 -0.00966 0.00040 -0.00764 0.02275 0.01509 0.00543 D12 -3.13587 -0.00014 -0.00683 0.00580 -0.00105 -3.13692 Item Value Threshold Converged? Maximum Force 0.005076 0.000450 NO RMS Force 0.001957 0.000300 NO Maximum Displacement 0.129667 0.001800 NO RMS Displacement 0.045834 0.001200 NO Predicted change in Energy=-3.718733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119565 -0.439190 0.210510 2 1 0 -0.033074 0.174573 1.117154 3 6 0 1.476713 -0.431448 -0.304883 4 1 0 2.182342 0.202211 0.262948 5 6 0 1.901372 -1.104620 -1.378016 6 1 0 2.943518 -1.054778 -1.719447 7 1 0 1.246970 -1.745110 -1.982895 8 6 0 -0.907828 -1.104269 -0.324531 9 1 0 -0.817784 -1.725137 -1.224927 10 1 0 -1.913777 -1.067979 0.113512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105444 0.000000 3 C 1.451737 2.160765 0.000000 4 H 2.160832 2.374552 1.105381 0.000000 5 C 2.478113 3.406506 1.336080 2.116486 0.000000 6 H 3.475398 4.291586 2.130974 2.467651 1.097783 7 H 2.790609 3.864454 2.143413 3.116215 1.097428 8 C 1.335716 2.116386 2.477723 3.406050 3.000239 9 H 2.143073 3.116089 2.790131 3.863832 2.793257 10 H 2.130554 2.467443 3.475003 4.291142 4.096505 6 7 8 9 10 6 H 0.000000 7 H 1.850469 0.000000 8 C 4.096475 2.793565 0.000000 9 H 3.852443 2.199574 1.097405 0.000000 10 H 5.191649 3.852759 1.097784 1.850534 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 0.726037 0.577159 -0.005124 2 1 0 1.187463 1.581678 -0.010932 3 6 0 -0.725683 0.577382 0.001943 4 1 0 -1.186889 1.581790 0.019838 5 6 0 -1.500262 -0.511250 -0.002432 6 1 0 -2.595946 -0.443963 0.006254 7 1 0 -1.100042 -1.533013 -0.015532 8 6 0 1.499971 -0.511459 0.003526 9 1 0 1.099337 -1.533067 0.013791 10 1 0 2.595698 -0.444415 -0.000897 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6772012 5.9098057 4.5962940 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0024606119 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.488119972119E-01 A.U. after 11 cycles Convg = 0.6751D-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 0.001041500 -0.000088811 -0.001282698 2 1 0.000230335 -0.000393420 -0.000189108 3 6 -0.001457034 -0.000257617 -0.000793698 4 1 -0.000267414 -0.000420053 0.000067791 5 6 -0.000014957 0.000743014 0.001300150 6 1 -0.000037823 0.000049022 0.000080197 7 1 -0.000075799 -0.000078128 0.000031976 8 6 0.000494107 0.000418777 0.000882809 9 1 0.000048362 -0.000051990 -0.000082618 10 1 0.000038721 0.000079206 -0.000014801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457034 RMS 0.000563852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001975787 RMS 0.000532756 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 Update second derivatives using D2CorX and points 6 7 8 DE= -3.07D-04 DEPred=-3.72D-04 R= 8.25D-01 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.4000D+00 3.0466D-01 Trust test= 8.25D-01 RLast= 1.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01517 0.02527 0.02679 0.02684 Eigenvalues --- 0.02687 0.03282 0.15480 0.15891 0.16000 Eigenvalues --- 0.16001 0.16013 0.16183 0.20295 0.22000 Eigenvalues --- 0.31854 0.33342 0.34927 0.37046 0.37229 Eigenvalues --- 0.37230 0.37308 0.54076 0.62696 RFO step: Lambda=-1.17560265D-05 EMin= 2.36845422D-03 Quartic linear search produced a step of -0.14720. Iteration 1 RMS(Cart)= 0.00533225 RMS(Int)= 0.00001660 Iteration 2 RMS(Cart)= 0.00001987 RMS(Int)= 0.00000915 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08899 -0.00041 -0.00087 0.00024 -0.00063 2.08836 R2 2.74339 -0.00198 -0.00149 -0.00394 -0.00543 2.73796 R3 2.52414 -0.00098 -0.00075 -0.00068 -0.00143 2.52271 R4 2.08887 -0.00038 -0.00095 0.00043 -0.00052 2.08835 R5 2.52483 -0.00153 -0.00107 -0.00109 -0.00217 2.52266 R6 2.07451 -0.00006 -0.00022 0.00039 0.00016 2.07467 R7 2.07384 0.00007 -0.00024 0.00056 0.00032 2.07416 R8 2.07379 0.00010 -0.00021 0.00057 0.00037 2.07416 R9 2.07451 -0.00004 -0.00018 0.00037 0.00019 2.07470 A1 2.00126 -0.00049 -0.00323 0.00052 -0.00269 1.99857 A2 2.09298 -0.00023 -0.00105 -0.00021 -0.00125 2.09174 A3 2.18891 0.00073 0.00425 -0.00031 0.00396 2.19288 A4 2.00143 -0.00048 -0.00265 0.00002 -0.00261 1.99883 A5 2.18902 0.00068 0.00402 -0.00025 0.00379 2.19281 A6 2.09270 -0.00020 -0.00142 0.00025 -0.00115 2.09155 A7 2.12782 -0.00007 -0.00116 0.00093 -0.00023 2.12760 A8 2.14985 -0.00003 0.00147 -0.00152 -0.00005 2.14980 A9 2.00551 0.00010 -0.00032 0.00058 0.00027 2.00578 A10 2.14987 -0.00002 0.00152 -0.00156 -0.00003 2.14983 A11 2.12766 -0.00004 -0.00113 0.00105 -0.00007 2.12759 A12 2.00565 0.00006 -0.00041 0.00051 0.00011 2.00576 D1 -0.01913 0.00002 0.00040 -0.00064 -0.00024 -0.01937 D2 3.13057 -0.00023 -0.00506 -0.00305 -0.00812 3.12245 D3 3.11460 0.00022 0.00523 -0.00029 0.00494 3.11954 D4 -0.01889 -0.00003 -0.00023 -0.00271 -0.00294 -0.02182 D5 3.13699 0.00011 -0.00091 0.00466 0.00375 3.14073 D6 -0.00644 0.00016 0.00189 0.00184 0.00372 -0.00272 D7 0.00364 -0.00010 -0.00599 0.00430 -0.00169 0.00195 D8 -3.13979 -0.00005 -0.00320 0.00148 -0.00171 -3.14150 D9 3.13853 0.00013 0.00351 0.00138 0.00488 -3.13977 D10 -0.00382 0.00008 0.00588 -0.00425 0.00163 -0.00219 D11 0.00543 -0.00013 -0.00222 -0.00115 -0.00337 0.00206 D12 -3.13692 -0.00019 0.00015 -0.00679 -0.00663 3.13963 Item Value Threshold Converged? Maximum Force 0.001976 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.012463 0.001800 NO RMS Displacement 0.005328 0.001200 NO Predicted change in Energy=-1.608026D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119707 -0.439298 0.206457 2 1 0 -0.028885 0.171061 1.115661 3 6 0 1.473827 -0.430363 -0.308801 4 1 0 2.178019 0.200894 0.262938 5 6 0 1.903474 -1.103497 -1.378541 6 1 0 2.947360 -1.053363 -1.714852 7 1 0 1.252731 -1.747016 -1.984458 8 6 0 -0.909946 -1.103363 -0.323588 9 1 0 -0.824379 -1.724278 -1.224624 10 1 0 -1.913891 -1.066526 0.119233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105111 0.000000 3 C 1.448866 2.156141 0.000000 4 H 2.156313 2.366105 1.105105 0.000000 5 C 2.476933 3.402874 1.334934 2.114537 0.000000 6 H 3.473344 4.285913 2.129884 2.465096 1.097869 7 H 2.791769 3.864232 2.142494 3.114691 1.097596 8 C 1.334959 2.114677 2.476999 3.403032 3.004706 9 H 2.142537 3.114812 2.791899 3.864392 2.801828 10 H 2.129916 2.465306 3.473406 4.286109 4.100849 6 7 8 9 10 6 H 0.000000 7 H 1.850840 0.000000 8 C 4.100845 2.801776 0.000000 9 H 3.862184 2.211843 1.097600 0.000000 10 H 5.195748 3.862133 1.097885 1.850845 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 -0.724398 0.575002 0.004510 2 1 0 -1.182784 1.580495 0.016111 3 6 0 0.724443 0.574996 -0.003929 4 1 0 1.183087 1.580346 -0.017143 5 6 0 1.502320 -0.509860 0.002673 6 1 0 2.597842 -0.438307 -0.002741 7 1 0 1.105719 -1.533191 0.017499 8 6 0 -1.502380 -0.509800 -0.003503 9 1 0 -1.105872 -1.533203 -0.015852 10 1 0 -2.597903 -0.438172 0.003623 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7772242 5.9001871 4.5954053 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0147560420 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487981584615E-01 A.U. after 13 cycles Convg = 0.8282D-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 -0.000397532 0.000171987 0.000069630 2 1 -0.000064212 0.000003518 0.000134750 3 6 0.000357238 0.000093681 -0.000159460 4 1 0.000108403 0.000048525 0.000052764 5 6 0.000361922 -0.000323175 -0.000075254 6 1 -0.000091064 0.000080349 -0.000031886 7 1 -0.000063040 0.000065689 -0.000036201 8 6 -0.000314536 -0.000231401 0.000148473 9 1 0.000034099 0.000044417 -0.000044438 10 1 0.000068722 0.000046410 -0.000058378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397532 RMS 0.000168309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000718125 RMS 0.000152772 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 6 7 8 9 DE= -1.38D-05 DEPred=-1.61D-05 R= 8.61D-01 SS= 1.41D+00 RLast= 1.73D-02 DXNew= 2.4000D+00 5.1854D-02 Trust test= 8.61D-01 RLast= 1.73D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 0 Eigenvalues --- 0.00236 0.01525 0.02483 0.02625 0.02681 Eigenvalues --- 0.02694 0.03427 0.15504 0.15815 0.15999 Eigenvalues --- 0.16001 0.16014 0.16155 0.19202 0.22001 Eigenvalues --- 0.31854 0.34508 0.36667 0.37162 0.37230 Eigenvalues --- 0.37234 0.39138 0.54069 0.69729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.26591255D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89513 0.10487 Iteration 1 RMS(Cart)= 0.00146777 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08836 0.00012 0.00007 0.00030 0.00037 2.08872 R2 2.73796 0.00072 0.00057 0.00084 0.00141 2.73937 R3 2.52271 0.00022 0.00015 -0.00004 0.00011 2.52282 R4 2.08835 0.00012 0.00005 0.00033 0.00038 2.08873 R5 2.52266 0.00027 0.00023 -0.00010 0.00013 2.52279 R6 2.07467 -0.00007 -0.00002 -0.00020 -0.00022 2.07445 R7 2.07416 0.00002 -0.00003 0.00003 0.00000 2.07415 R8 2.07416 0.00001 -0.00004 0.00003 -0.00001 2.07415 R9 2.07470 -0.00008 -0.00002 -0.00022 -0.00024 2.07446 A1 1.99857 0.00002 0.00028 -0.00025 0.00003 1.99860 A2 2.09174 -0.00011 0.00013 -0.00069 -0.00056 2.09118 A3 2.19288 0.00009 -0.00042 0.00094 0.00053 2.19340 A4 1.99883 -0.00002 0.00027 -0.00047 -0.00020 1.99863 A5 2.19281 0.00011 -0.00040 0.00096 0.00056 2.19337 A6 2.09155 -0.00009 0.00012 -0.00048 -0.00036 2.09118 A7 2.12760 0.00002 0.00002 -0.00004 -0.00002 2.12757 A8 2.14980 -0.00005 0.00000 -0.00037 -0.00037 2.14943 A9 2.00578 0.00003 -0.00003 0.00043 0.00040 2.00618 A10 2.14983 -0.00006 0.00000 -0.00039 -0.00039 2.14945 A11 2.12759 0.00002 0.00001 -0.00003 -0.00002 2.12757 A12 2.00576 0.00004 -0.00001 0.00042 0.00041 2.00617 D1 -0.01937 -0.00002 0.00003 -0.00291 -0.00288 -0.02225 D2 3.12245 -0.00004 0.00085 -0.00482 -0.00397 3.11848 D3 3.11954 0.00003 -0.00052 0.00037 -0.00015 3.11940 D4 -0.02182 0.00001 0.00031 -0.00155 -0.00124 -0.02306 D5 3.14073 -0.00002 -0.00039 0.00006 -0.00034 3.14040 D6 -0.00272 0.00007 -0.00039 0.00359 0.00320 0.00048 D7 0.00195 -0.00007 0.00018 -0.00338 -0.00320 -0.00125 D8 -3.14150 0.00002 0.00018 0.00015 0.00033 -3.14117 D9 -3.13977 -0.00008 -0.00051 -0.00189 -0.00240 3.14101 D10 -0.00219 0.00008 -0.00017 0.00330 0.00313 0.00093 D11 0.00206 -0.00010 0.00035 -0.00390 -0.00355 -0.00149 D12 3.13963 0.00007 0.00070 0.00129 0.00198 -3.14157 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.002791 0.001800 NO RMS Displacement 0.001467 0.001200 NO Predicted change in Energy=-1.538970D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119176 -0.439158 0.206054 2 1 0 -0.029018 0.169763 1.116521 3 6 0 1.473989 -0.430259 -0.309485 4 1 0 2.177958 0.201893 0.261930 5 6 0 1.904813 -1.104890 -1.377892 6 1 0 2.948182 -1.052531 -1.715089 7 1 0 1.254023 -1.747821 -1.984380 8 6 0 -0.910777 -1.103666 -0.323004 9 1 0 -0.825856 -1.722931 -1.225230 10 1 0 -1.914475 -1.066146 0.119999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105305 0.000000 3 C 1.449612 2.156977 0.000000 4 H 2.157000 2.366876 1.105307 0.000000 5 C 2.478020 3.403902 1.335003 2.114547 0.000000 6 H 3.474232 4.286694 2.129834 2.464839 1.097753 7 H 2.792575 3.865089 2.142342 3.114634 1.097595 8 C 1.335019 2.114557 2.478057 3.403955 3.006716 9 H 2.142366 3.114649 2.792647 3.865163 2.803897 10 H 2.129849 2.464847 3.474261 4.286732 4.102699 6 7 8 9 10 6 H 0.000000 7 H 1.850978 0.000000 8 C 4.102692 2.803831 0.000000 9 H 3.864294 2.214233 1.097594 0.000000 10 H 5.197419 3.864256 1.097756 1.850972 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 0.724778 0.574751 -0.004257 2 1 0 1.183260 1.580381 -0.018372 3 6 0 -0.724808 0.574745 0.004453 4 1 0 -1.183333 1.580364 0.018225 5 6 0 -1.503343 -0.509713 -0.003686 6 1 0 -2.598693 -0.437554 0.004288 7 1 0 -1.106927 -1.533131 -0.017307 8 6 0 1.503365 -0.509694 0.003258 9 1 0 1.107020 -1.533119 0.018296 10 1 0 2.598720 -0.437472 -0.003741 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7872392 5.8932114 4.5916854 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0056814835 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487971701489E-01 A.U. after 13 cycles Convg = 0.6974D-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 0.000159770 -0.000033700 0.000061323 2 1 0.000008633 0.000003099 -0.000029424 3 6 -0.000109197 0.000046618 0.000113379 4 1 -0.000024631 -0.000014315 -0.000003424 5 6 -0.000002861 0.000085207 -0.000135201 6 1 0.000001928 -0.000045535 0.000030681 7 1 -0.000015927 -0.000053311 0.000029037 8 6 -0.000061694 0.000069581 -0.000070630 9 1 0.000028136 -0.000033636 -0.000003516 10 1 0.000015843 -0.000024008 0.000007775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159770 RMS 0.000060031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000152978 RMS 0.000044488 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -9.88D-07 DEPred=-1.54D-06 R= 6.42D-01 SS= 1.41D+00 RLast= 9.08D-03 DXNew= 2.4000D+00 2.7249D-02 Trust test= 6.42D-01 RLast= 9.08D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 0 Eigenvalues --- 0.00229 0.01539 0.02554 0.02641 0.02682 Eigenvalues --- 0.02878 0.03824 0.15016 0.15716 0.15998 Eigenvalues --- 0.16001 0.16010 0.16149 0.20528 0.22006 Eigenvalues --- 0.31854 0.34620 0.36694 0.36899 0.37230 Eigenvalues --- 0.37235 0.42063 0.54084 0.69236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.45278830D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71134 0.25976 0.02890 Iteration 1 RMS(Cart)= 0.00095888 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08872 -0.00002 -0.00009 0.00002 -0.00007 2.08865 R2 2.73937 -0.00015 -0.00025 0.00007 -0.00018 2.73919 R3 2.52282 0.00003 0.00001 0.00009 0.00010 2.52292 R4 2.08873 -0.00003 -0.00009 0.00002 -0.00008 2.08865 R5 2.52279 0.00006 0.00003 0.00011 0.00014 2.52293 R6 2.07445 -0.00001 0.00006 -0.00009 -0.00003 2.07442 R7 2.07415 0.00002 -0.00001 0.00007 0.00006 2.07422 R8 2.07415 0.00002 -0.00001 0.00007 0.00006 2.07421 R9 2.07446 -0.00001 0.00006 -0.00010 -0.00003 2.07442 A1 1.99860 0.00003 0.00007 0.00006 0.00013 1.99873 A2 2.09118 0.00005 0.00020 -0.00003 0.00016 2.09134 A3 2.19340 -0.00008 -0.00027 -0.00002 -0.00029 2.19312 A4 1.99863 0.00002 0.00013 -0.00004 0.00009 1.99872 A5 2.19337 -0.00007 -0.00027 0.00001 -0.00026 2.19311 A6 2.09118 0.00005 0.00014 0.00003 0.00017 2.09135 A7 2.12757 0.00002 0.00001 0.00009 0.00011 2.12768 A8 2.14943 -0.00003 0.00011 -0.00025 -0.00014 2.14930 A9 2.00618 0.00001 -0.00012 0.00015 0.00003 2.00621 A10 2.14945 -0.00003 0.00011 -0.00026 -0.00015 2.14930 A11 2.12757 0.00002 0.00001 0.00010 0.00011 2.12768 A12 2.00617 0.00001 -0.00012 0.00016 0.00004 2.00621 D1 -0.02225 0.00001 0.00084 -0.00158 -0.00074 -0.02299 D2 3.11848 0.00000 0.00138 -0.00236 -0.00098 3.11750 D3 3.11940 -0.00001 -0.00010 -0.00158 -0.00168 3.11772 D4 -0.02306 -0.00002 0.00044 -0.00236 -0.00191 -0.02498 D5 3.14040 0.00002 -0.00001 0.00014 0.00013 3.14053 D6 0.00048 -0.00003 -0.00103 0.00007 -0.00096 -0.00048 D7 -0.00125 0.00004 0.00097 0.00014 0.00111 -0.00014 D8 -3.14117 -0.00001 -0.00005 0.00007 0.00002 -3.14115 D9 3.14101 0.00005 0.00055 0.00057 0.00113 -3.14104 D10 0.00093 -0.00004 -0.00095 -0.00003 -0.00098 -0.00004 D11 -0.00149 0.00004 0.00112 -0.00024 0.00088 -0.00061 D12 -3.14157 -0.00005 -0.00038 -0.00084 -0.00122 3.14039 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.002211 0.001800 NO RMS Displacement 0.000959 0.001200 YES Predicted change in Energy=-2.230448D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119379 -0.439376 0.206470 2 1 0 -0.028777 0.168950 1.117296 3 6 0 1.473904 -0.429806 -0.309541 4 1 0 2.177786 0.202769 0.261433 5 6 0 1.904468 -1.104722 -1.377964 6 1 0 2.947818 -1.052893 -1.715252 7 1 0 1.253713 -1.748913 -1.983210 8 6 0 -0.910617 -1.103245 -0.323433 9 1 0 -0.825378 -1.721954 -1.226050 10 1 0 -1.914278 -1.066557 0.119677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105267 0.000000 3 C 1.449516 2.156947 0.000000 4 H 2.156945 2.366973 1.105266 0.000000 5 C 2.477833 3.403821 1.335075 2.114677 0.000000 6 H 3.474116 4.286764 2.129949 2.465141 1.097738 7 H 2.792185 3.864727 2.142358 3.114707 1.097628 8 C 1.335070 2.114669 2.477833 3.403818 3.006118 9 H 2.142355 3.114701 2.792192 3.864733 2.802876 10 H 2.129942 2.465124 3.474113 4.286755 4.102098 6 7 8 9 10 6 H 0.000000 7 H 1.851010 0.000000 8 C 4.102099 2.802868 0.000000 9 H 3.863155 2.212835 1.097626 0.000000 10 H 5.196839 3.863148 1.097738 1.851008 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 -0.724742 0.574903 0.004751 2 1 0 -1.183332 1.580436 0.019415 3 6 0 0.724742 0.574907 -0.004795 4 1 0 1.183325 1.580444 -0.019292 5 6 0 1.503055 -0.509797 0.003653 6 1 0 2.598418 -0.438020 -0.003948 7 1 0 1.106249 -1.533072 0.019112 8 6 0 -1.503053 -0.509797 -0.003642 9 1 0 -1.106255 -1.533073 -0.019138 10 1 0 -2.598415 -0.438015 0.004053 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7804987 5.8952178 4.5925991 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0073414166 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487969311325E-01 A.U. after 13 cycles Convg = 0.6096D-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 0.000014413 0.000003488 -0.000010505 2 1 0.000002851 -0.000007491 -0.000002965 3 6 -0.000010827 -0.000019075 0.000010072 4 1 -0.000007066 0.000005819 -0.000010589 5 6 0.000008320 0.000001058 0.000012581 6 1 -0.000008191 0.000004117 0.000000585 7 1 -0.000007725 0.000002461 0.000001783 8 6 -0.000007568 0.000013464 0.000001712 9 1 0.000007933 -0.000000836 -0.000002626 10 1 0.000007859 -0.000003005 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019075 RMS 0.000008055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000028993 RMS 0.000008814 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -2.39D-07 DEPred=-2.23D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.88D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 0 0 0 Eigenvalues --- 0.00178 0.01606 0.02528 0.02635 0.02677 Eigenvalues --- 0.02904 0.04401 0.14353 0.15668 0.15999 Eigenvalues --- 0.16001 0.16014 0.16171 0.19662 0.21999 Eigenvalues --- 0.31854 0.34752 0.36565 0.36816 0.37230 Eigenvalues --- 0.37237 0.41121 0.54114 0.70360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-7.24079130D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91645 0.02278 0.05307 0.00769 Iteration 1 RMS(Cart)= 0.00143780 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08865 -0.00001 -0.00001 -0.00002 -0.00003 2.08862 R2 2.73919 -0.00003 -0.00003 -0.00005 -0.00008 2.73911 R3 2.52292 -0.00001 0.00000 0.00002 0.00001 2.52293 R4 2.08865 -0.00001 -0.00001 -0.00002 -0.00003 2.08862 R5 2.52293 -0.00002 0.00000 0.00001 0.00000 2.52293 R6 2.07442 -0.00001 0.00001 -0.00005 -0.00004 2.07439 R7 2.07422 0.00000 -0.00001 0.00004 0.00003 2.07425 R8 2.07421 0.00000 -0.00001 0.00004 0.00003 2.07425 R9 2.07442 -0.00001 0.00002 -0.00006 -0.00004 2.07438 A1 1.99873 0.00001 0.00001 0.00005 0.00006 1.99878 A2 2.09134 0.00001 0.00003 0.00000 0.00003 2.09137 A3 2.19312 -0.00001 -0.00004 -0.00005 -0.00009 2.19303 A4 1.99872 0.00001 0.00002 0.00001 0.00004 1.99876 A5 2.19311 -0.00001 -0.00004 -0.00003 -0.00008 2.19304 A6 2.09135 0.00001 0.00002 0.00002 0.00004 2.09139 A7 2.12768 0.00000 -0.00001 0.00007 0.00006 2.12774 A8 2.14930 -0.00001 0.00003 -0.00016 -0.00013 2.14917 A9 2.00621 0.00001 -0.00003 0.00009 0.00006 2.00627 A10 2.14930 -0.00001 0.00004 -0.00017 -0.00013 2.14917 A11 2.12768 0.00000 -0.00001 0.00008 0.00007 2.12774 A12 2.00621 0.00001 -0.00003 0.00009 0.00006 2.00627 D1 -0.02299 -0.00001 0.00024 -0.00307 -0.00283 -0.02582 D2 3.11750 0.00000 0.00039 -0.00296 -0.00258 3.11492 D3 3.11772 -0.00001 0.00011 -0.00291 -0.00280 3.11492 D4 -0.02498 0.00000 0.00026 -0.00280 -0.00255 -0.02752 D5 3.14053 0.00000 -0.00002 0.00019 0.00017 3.14069 D6 -0.00048 0.00000 -0.00014 0.00003 -0.00011 -0.00060 D7 -0.00014 0.00000 0.00011 0.00002 0.00014 0.00000 D8 -3.14115 0.00000 -0.00001 -0.00014 -0.00015 -3.14130 D9 -3.14104 -0.00001 0.00001 -0.00021 -0.00020 -3.14124 D10 -0.00004 0.00000 -0.00012 -0.00014 -0.00026 -0.00030 D11 -0.00061 0.00000 0.00017 -0.00010 0.00006 -0.00054 D12 3.14039 0.00001 0.00003 -0.00003 0.00001 3.14040 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003242 0.001800 NO RMS Displacement 0.001438 0.001200 NO Predicted change in Energy=-3.975788D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119509 -0.439670 0.206749 2 1 0 -0.028331 0.167339 1.118484 3 6 0 1.473824 -0.429508 -0.309691 4 1 0 2.177338 0.204369 0.260261 5 6 0 1.904500 -1.105153 -1.377610 6 1 0 2.947606 -1.052760 -1.715498 7 1 0 1.253948 -1.750603 -1.981760 8 6 0 -0.910666 -1.102737 -0.323827 9 1 0 -0.825529 -1.720238 -1.227301 10 1 0 -1.914183 -1.066787 0.119618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105250 0.000000 3 C 1.449476 2.156937 0.000000 4 H 2.156922 2.367044 1.105250 0.000000 5 C 2.477751 3.403757 1.335077 2.114689 0.000000 6 H 3.474053 4.286759 2.129970 2.465220 1.097717 7 H 2.791964 3.864486 2.142301 3.114679 1.097643 8 C 1.335077 2.114679 2.477747 3.403742 3.005932 9 H 2.142300 3.114671 2.791955 3.864475 2.802495 10 H 2.129970 2.465205 3.474049 4.286743 4.101890 6 7 8 9 10 6 H 0.000000 7 H 1.851043 0.000000 8 C 4.101891 2.802503 0.000000 9 H 3.862695 2.212318 1.097643 0.000000 10 H 5.196618 3.862699 1.097717 1.851042 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 -0.724720 0.574940 0.005243 2 1 0 -1.183339 1.580416 0.021564 3 6 0 0.724717 0.574940 -0.005234 4 1 0 1.183314 1.580426 -0.021506 5 6 0 1.502962 -0.509809 0.004041 6 1 0 2.598307 -0.438190 -0.004536 7 1 0 1.105964 -1.532998 0.021241 8 6 0 -1.502958 -0.509813 -0.004088 9 1 0 -1.105950 -1.533002 -0.021070 10 1 0 -2.598303 -0.438203 0.004539 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7791386 5.8958735 4.5929758 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0082102618 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487968721637E-01 A.U. after 9 cycles Convg = 0.3627D-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 -0.000023258 -0.000016151 0.000007806 2 1 0.000000345 0.000002882 0.000001601 3 6 0.000015913 0.000006873 -0.000022862 4 1 0.000002330 0.000003785 -0.000000920 5 6 -0.000006027 -0.000009901 0.000013835 6 1 0.000001676 0.000002002 -0.000000338 7 1 0.000005396 0.000004398 -0.000000731 8 6 0.000012734 -0.000008757 0.000003700 9 1 -0.000006241 0.000009828 -0.000000988 10 1 -0.000002869 0.000005041 -0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023258 RMS 0.000009171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021998 RMS 0.000006574 Search for a local minimum. Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -5.90D-08 DEPred=-3.98D-08 R= 1.48D+00 Trust test= 1.48D+00 RLast= 5.41D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 0 0 0 0 Eigenvalues --- 0.00025 0.01870 0.02510 0.02670 0.02817 Eigenvalues --- 0.03643 0.04414 0.15084 0.15937 0.15999 Eigenvalues --- 0.16003 0.16016 0.16244 0.21954 0.23563 Eigenvalues --- 0.31854 0.34763 0.36719 0.37138 0.37230 Eigenvalues --- 0.37237 0.52413 0.54106 0.75428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.26455203D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.45169 -1.05537 -0.37170 -0.02775 0.00314 Iteration 1 RMS(Cart)= 0.00926114 RMS(Int)= 0.00003775 Iteration 2 RMS(Cart)= 0.00005679 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08862 0.00000 -0.00006 -0.00003 -0.00010 2.08852 R2 2.73911 0.00002 -0.00013 -0.00006 -0.00020 2.73892 R3 2.52293 -0.00001 0.00006 0.00001 0.00008 2.52301 R4 2.08862 0.00000 -0.00006 -0.00002 -0.00009 2.08853 R5 2.52293 -0.00001 0.00007 -0.00001 0.00006 2.52299 R6 2.07439 0.00000 -0.00007 -0.00012 -0.00019 2.07419 R7 2.07425 -0.00001 0.00007 0.00007 0.00014 2.07438 R8 2.07425 -0.00001 0.00007 0.00008 0.00015 2.07439 R9 2.07438 0.00000 -0.00008 -0.00013 -0.00021 2.07418 A1 1.99878 -0.00001 0.00014 0.00008 0.00023 1.99901 A2 2.09137 0.00000 0.00010 0.00000 0.00010 2.09147 A3 2.19303 0.00001 -0.00024 -0.00009 -0.00033 2.19270 A4 1.99876 0.00000 0.00009 0.00003 0.00012 1.99888 A5 2.19304 0.00001 -0.00021 -0.00006 -0.00027 2.19277 A6 2.09139 -0.00001 0.00012 0.00003 0.00015 2.09153 A7 2.12774 0.00000 0.00013 0.00013 0.00027 2.12801 A8 2.14917 0.00001 -0.00024 -0.00035 -0.00059 2.14858 A9 2.00627 0.00000 0.00011 0.00021 0.00033 2.00660 A10 2.14917 0.00001 -0.00026 -0.00037 -0.00063 2.14854 A11 2.12774 0.00000 0.00014 0.00015 0.00029 2.12804 A12 2.00627 0.00000 0.00012 0.00022 0.00034 2.00661 D1 -0.02582 0.00000 -0.00447 -0.01223 -0.01670 -0.04252 D2 3.11492 0.00000 -0.00420 -0.01254 -0.01674 3.09819 D3 3.11492 -0.00001 -0.00474 -0.01267 -0.01742 3.09750 D4 -0.02752 -0.00001 -0.00448 -0.01298 -0.01745 -0.04497 D5 3.14069 -0.00001 0.00027 -0.00048 -0.00020 3.14049 D6 -0.00060 0.00000 -0.00048 -0.00012 -0.00060 -0.00120 D7 0.00000 -0.00001 0.00056 -0.00002 0.00055 0.00054 D8 -3.14130 0.00001 -0.00019 0.00034 0.00014 -3.14115 D9 -3.14124 0.00000 0.00008 -0.00005 0.00003 -3.14121 D10 -0.00030 0.00000 -0.00069 -0.00016 -0.00085 -0.00115 D11 -0.00054 0.00000 0.00036 -0.00037 0.00000 -0.00055 D12 3.14040 0.00000 -0.00041 -0.00048 -0.00089 3.13952 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.021390 0.001800 NO RMS Displacement 0.009260 0.001200 NO Predicted change in Energy=-2.011372D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120280 -0.441917 0.208566 2 1 0 -0.025442 0.156946 1.125950 3 6 0 1.473186 -0.427271 -0.311156 4 1 0 2.174355 0.214542 0.252684 5 6 0 1.905015 -1.107779 -1.375556 6 1 0 2.946775 -1.051923 -1.716691 7 1 0 1.256285 -1.761610 -1.972745 8 6 0 -0.911227 -1.099780 -0.325991 9 1 0 -0.827443 -1.708919 -1.235343 10 1 0 -1.913768 -1.068036 0.119709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105199 0.000000 3 C 1.449372 2.156958 0.000000 4 H 2.156874 2.367491 1.105205 0.000000 5 C 2.477517 3.403487 1.335108 2.114767 0.000000 6 H 3.473873 4.286729 2.130066 2.465563 1.097614 7 H 2.791096 3.863365 2.142051 3.114573 1.097716 8 C 1.335119 2.114736 2.477482 3.403399 3.005474 9 H 2.142043 3.114541 2.790992 3.863252 2.801313 10 H 2.130087 2.465538 3.473857 4.286658 4.101280 6 7 8 9 10 6 H 0.000000 7 H 1.851210 0.000000 8 C 4.101283 2.801415 0.000000 9 H 3.861096 2.210986 1.097721 0.000000 10 H 5.195912 3.861171 1.097608 1.851215 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 -0.724648 0.575024 0.008640 2 1 0 -1.183288 1.580213 0.035286 3 6 0 0.724623 0.575012 -0.008463 4 1 0 1.183148 1.580252 -0.035393 5 6 0 1.502733 -0.509808 0.006538 6 1 0 2.597957 -0.438794 -0.007613 7 1 0 1.105017 -1.532543 0.035087 8 6 0 -1.502711 -0.509837 -0.006797 9 1 0 -1.104883 -1.532565 -0.034201 10 1 0 -2.597934 -0.438914 0.007325 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7752607 5.8975198 4.5941964 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0107019903 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487965457919E-01 A.U. after 10 cycles Convg = 0.4586D-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 -0.000164065 -0.000044520 0.000024639 2 1 0.000001765 0.000020533 0.000023167 3 6 0.000115714 0.000037927 -0.000108921 4 1 0.000023489 0.000011244 0.000015546 5 6 -0.000102567 -0.000062194 0.000073421 6 1 0.000045820 0.000009885 -0.000020762 7 1 0.000060585 0.000027174 -0.000019551 8 6 0.000136619 -0.000059331 -0.000018615 9 1 -0.000064393 0.000040132 0.000020194 10 1 -0.000052967 0.000019149 0.000010880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164065 RMS 0.000062521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000155374 RMS 0.000046875 Search for a local minimum. Step number 13 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -3.26D-07 DEPred=-2.01D-07 R= 1.62D+00 Trust test= 1.62D+00 RLast= 3.42D-02 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 0 0 0 0 Eigenvalues --- 0.00001 0.01905 0.02550 0.02669 0.02952 Eigenvalues --- 0.03547 0.04489 0.15453 0.15991 0.15999 Eigenvalues --- 0.16002 0.16158 0.16848 0.21972 0.27801 Eigenvalues --- 0.31856 0.34782 0.36647 0.37230 0.37233 Eigenvalues --- 0.38091 0.54087 0.72414 1.88214 Eigenvalue 1 is 7.27D-06 Eigenvector: D4 D3 D2 D1 D12 1 0.50972 0.50613 0.49238 0.48879 0.02463 D10 A10 A8 D6 D7 1 0.02086 0.01733 0.01628 0.01594 -0.01227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.45411772D-08. DidBck=F Rises=F RFO-DIIS coefs: -1.95280 8.21699 -3.90051 -1.11477 -0.24891 Iteration 1 RMS(Cart)= 0.01290880 RMS(Int)= 0.00007323 Iteration 2 RMS(Cart)= 0.00011039 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08852 0.00003 0.00012 -0.00012 0.00000 2.08852 R2 2.73892 0.00016 0.00028 -0.00019 0.00009 2.73900 R3 2.52301 -0.00002 -0.00001 -0.00002 -0.00002 2.52299 R4 2.08853 0.00003 0.00009 -0.00010 -0.00001 2.08852 R5 2.52299 -0.00001 0.00007 -0.00011 -0.00004 2.52295 R6 2.07419 0.00005 0.00028 -0.00025 0.00002 2.07422 R7 2.07438 -0.00004 -0.00017 0.00011 -0.00006 2.07433 R8 2.07439 -0.00004 -0.00019 0.00013 -0.00006 2.07433 R9 2.07418 0.00005 0.00029 -0.00026 0.00003 2.07421 A1 1.99901 -0.00005 -0.00019 0.00012 -0.00006 1.99895 A2 2.09147 -0.00003 -0.00006 -0.00007 -0.00013 2.09135 A3 2.19270 0.00008 0.00025 -0.00006 0.00019 2.19289 A4 1.99888 -0.00003 -0.00008 0.00004 -0.00003 1.99885 A5 2.19277 0.00007 0.00018 -0.00001 0.00017 2.19294 A6 2.09153 -0.00004 -0.00010 -0.00004 -0.00013 2.09140 A7 2.12801 -0.00004 -0.00032 0.00023 -0.00009 2.12792 A8 2.14858 0.00007 0.00081 -0.00061 0.00021 2.14878 A9 2.00660 -0.00004 -0.00049 0.00038 -0.00012 2.00648 A10 2.14854 0.00008 0.00087 -0.00065 0.00022 2.14876 A11 2.12804 -0.00004 -0.00037 0.00027 -0.00010 2.12794 A12 2.00661 -0.00004 -0.00050 0.00038 -0.00013 2.00648 D1 -0.04252 0.00000 0.03270 -0.00936 0.02334 -0.01918 D2 3.09819 -0.00002 0.03354 -0.00978 0.02375 3.12194 D3 3.09750 0.00000 0.03438 -0.01036 0.02402 3.12152 D4 -0.04497 -0.00002 0.03521 -0.01078 0.02443 -0.02055 D5 3.14049 -0.00003 0.00157 -0.00114 0.00043 3.14092 D6 -0.00120 0.00002 0.00067 0.00017 0.00084 -0.00036 D7 0.00054 -0.00003 -0.00018 -0.00010 -0.00028 0.00026 D8 -3.14115 0.00002 -0.00109 0.00122 0.00014 -3.14101 D9 -3.14121 0.00000 -0.00022 -0.00006 -0.00028 -3.14149 D10 -0.00115 0.00003 0.00060 -0.00001 0.00059 -0.00055 D11 -0.00055 -0.00002 0.00066 -0.00050 0.00015 -0.00039 D12 3.13952 0.00001 0.00148 -0.00045 0.00103 3.14054 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.029803 0.001800 NO RMS Displacement 0.012910 0.001200 NO Predicted change in Energy=-1.697020D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119357 -0.438767 0.206273 2 1 0 -0.029568 0.171463 1.115613 3 6 0 1.474117 -0.430401 -0.308869 4 1 0 2.178597 0.200329 0.263277 5 6 0 1.904015 -1.104025 -1.378391 6 1 0 2.947358 -1.053205 -1.715496 7 1 0 1.252068 -1.746205 -1.984595 8 6 0 -0.910188 -1.103863 -0.323059 9 1 0 -0.823508 -1.724690 -1.224161 10 1 0 -1.914233 -1.066384 0.118833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105196 0.000000 3 C 1.449419 2.156955 0.000000 4 H 2.156887 2.367130 1.105199 0.000000 5 C 2.477647 3.403773 1.335088 2.114664 0.000000 6 H 3.473949 4.286849 2.130006 2.465336 1.097627 7 H 2.791475 3.864108 2.142126 3.114543 1.097686 8 C 1.335106 2.114646 2.477632 3.403719 3.005573 9 H 2.142134 3.114528 2.791420 3.864040 2.801499 10 H 2.130032 2.465319 3.473948 4.286803 4.101477 6 7 8 9 10 6 H 0.000000 7 H 1.851127 0.000000 8 C 4.101476 2.801546 0.000000 9 H 3.861571 2.210598 1.097691 0.000000 10 H 5.196152 3.861610 1.097624 1.851129 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 -0.724702 0.575050 0.003978 2 1 0 -1.183501 1.580444 0.015987 3 6 0 0.724695 0.575034 -0.003862 4 1 0 1.183411 1.580466 -0.016101 5 6 0 1.502788 -0.509855 0.002972 6 1 0 2.598078 -0.438555 -0.003582 7 1 0 1.105219 -1.532930 0.016045 8 6 0 -1.502778 -0.509873 -0.003061 9 1 0 -1.105153 -1.532938 -0.015576 10 1 0 -2.598070 -0.438621 0.003065 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7763303 5.8972509 4.5935661 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0100152817 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487970861202E-01 A.U. after 10 cycles Convg = 0.5407D-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 -0.000105895 -0.000026526 -0.000004381 2 1 0.000005578 0.000019511 0.000031378 3 6 0.000062930 0.000002919 -0.000046418 4 1 0.000022407 0.000022609 0.000018789 5 6 -0.000086563 -0.000037055 0.000030292 6 1 0.000046788 0.000004195 -0.000015893 7 1 0.000042692 0.000013115 -0.000014967 8 6 0.000099114 -0.000011911 -0.000043572 9 1 -0.000042571 0.000013089 0.000020977 10 1 -0.000044479 0.000000055 0.000023795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105895 RMS 0.000041680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000092545 RMS 0.000032836 Search for a local minimum. Step number 14 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= 5.40D-07 DEPred=-1.70D-06 R=-3.18D-01 Trust test=-3.18D-01 RLast= 4.78D-02 DXMaxT set to 7.14D-01 ITU= -1 0 0 0 1 1 1 1 1 1 0 0 0 0 Eigenvalues --- -0.00877 0.00004 0.01874 0.02601 0.02669 Eigenvalues --- 0.03131 0.03862 0.07200 0.14604 0.15857 Eigenvalues --- 0.16000 0.16002 0.16046 0.16834 0.21982 Eigenvalues --- 0.31840 0.32252 0.35736 0.36524 0.37230 Eigenvalues --- 0.37230 0.38979 0.54174 0.72723 Eigenvalue 2 is 4.29D-05 Eigenvector: D3 D4 D1 D2 D10 1 0.52403 0.50159 0.47974 0.45730 0.09282 D7 D12 A10 A8 A3 1 -0.08209 0.06929 0.04703 0.04451 0.03762 Use linear search instead of GDIIS. RFO step: Lambda=-8.77475600D-03 EMin=-8.77333443D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 6.70D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.28D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.22919224 RMS(Int)= 0.02560514 Iteration 2 RMS(Cart)= 0.03886522 RMS(Int)= 0.00350191 Iteration 3 RMS(Cart)= 0.00114950 RMS(Int)= 0.00338160 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00338160 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00338160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08852 0.00004 0.00000 0.00943 0.00943 2.09795 R2 2.73900 0.00009 0.00000 0.08096 0.08096 2.81996 R3 2.52299 -0.00001 0.00000 -0.02646 -0.02646 2.49652 R4 2.08852 0.00004 0.00000 0.00475 0.00475 2.09327 R5 2.52295 0.00001 0.00000 -0.02510 -0.02510 2.49785 R6 2.07422 0.00005 0.00000 0.03374 0.03374 2.10795 R7 2.07433 -0.00002 0.00000 -0.04004 -0.04004 2.03428 R8 2.07433 -0.00003 0.00000 -0.04148 -0.04148 2.03286 R9 2.07421 0.00005 0.00000 0.03709 0.03709 2.11130 A1 1.99895 -0.00004 0.00000 -0.09530 -0.09578 1.90317 A2 2.09135 -0.00002 0.00000 -0.02939 -0.02991 2.06144 A3 2.19289 0.00005 0.00000 0.12474 0.12424 2.31713 A4 1.99885 -0.00002 0.00000 -0.05810 -0.05983 1.93901 A5 2.19294 0.00005 0.00000 0.10716 0.10544 2.29837 A6 2.09140 -0.00002 0.00000 -0.04911 -0.05084 2.04057 A7 2.12792 -0.00003 0.00000 -0.08001 -0.08749 2.04043 A8 2.14878 0.00005 0.00000 0.15045 0.14304 2.29182 A9 2.00648 -0.00003 0.00000 -0.07031 -0.07793 1.92855 A10 2.14876 0.00006 0.00000 0.15921 0.15129 2.30005 A11 2.12794 -0.00003 0.00000 -0.08578 -0.09377 2.03417 A12 2.00648 -0.00003 0.00000 -0.07350 -0.08167 1.92481 D1 -0.01918 0.00000 0.00000 -0.02929 -0.02890 -0.04808 D2 3.12194 -0.00001 0.00000 -0.14448 -0.14414 2.97780 D3 3.12152 0.00000 0.00000 0.03315 0.03281 -3.12886 D4 -0.02055 -0.00001 0.00000 -0.08204 -0.08244 -0.10298 D5 3.14092 0.00000 0.00000 -0.18370 -0.18262 2.95830 D6 -0.00036 0.00000 0.00000 0.07826 0.07785 0.07749 D7 0.00026 -0.00001 0.00000 -0.24916 -0.24874 -0.24848 D8 -3.14101 -0.00001 0.00000 0.01281 0.01173 -3.12928 D9 -3.14149 0.00000 0.00000 0.00726 0.00784 -3.13365 D10 -0.00055 0.00001 0.00000 0.25963 0.25885 0.25830 D11 -0.00039 0.00000 0.00000 -0.11355 -0.11277 -0.11316 D12 3.14054 0.00000 0.00000 0.13882 0.13825 -3.00440 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.847485 0.001800 NO RMS Displacement 0.256925 0.001200 NO Predicted change in Energy=-1.612514D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064359 -0.502879 0.122390 2 1 0 0.015932 0.111429 1.045862 3 6 0 1.456905 -0.468451 -0.412834 4 1 0 2.102419 0.193191 0.197545 5 6 0 2.045549 -1.155533 -1.376468 6 1 0 3.120969 -0.932260 -1.571189 7 1 0 1.638972 -1.766996 -2.163646 8 6 0 -1.026270 -1.145436 -0.255714 9 1 0 -1.271978 -1.668027 -1.163318 10 1 0 -1.948842 -0.960786 0.346796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110188 0.000000 3 C 1.492259 2.130835 0.000000 4 H 2.154960 2.253831 1.107710 0.000000 5 C 2.568589 3.404735 1.321807 2.073598 0.000000 6 H 3.520716 4.192791 2.079907 2.330773 1.115480 7 H 3.050142 4.057546 2.187398 3.103602 1.076495 8 C 1.321104 2.088060 2.578596 3.433084 3.269903 9 H 2.190072 3.115390 3.073925 4.086886 3.363640 10 H 2.076780 2.344926 3.523996 4.215051 4.354622 6 7 8 9 10 6 H 0.000000 7 H 1.801140 0.000000 8 C 4.356089 3.336174 0.000000 9 H 4.472773 3.079624 1.075741 0.000000 10 H 5.420560 4.452495 1.117253 1.799661 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 0.743182 0.500334 0.003932 2 1 0 1.105980 1.547545 -0.061237 3 6 0 -0.748617 0.503273 0.040863 4 1 0 -1.145322 1.537502 0.045026 5 6 0 -1.632049 -0.476111 -0.045904 6 1 0 -2.709129 -0.190314 0.004223 7 1 0 -1.520782 -1.543303 0.041065 8 6 0 1.637786 -0.471338 -0.025263 9 1 0 1.556245 -1.526717 0.166421 10 1 0 2.711196 -0.161661 -0.037267 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9228065 5.0679979 4.1878741 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.1973966046 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.624123705958E-01 A.U. after 14 cycles Convg = 0.4498D-08 -V/T = 1.0047 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 0.049176907 0.003500277 -0.007043871 2 1 -0.001698115 -0.001042471 0.000525644 3 6 -0.039620727 -0.003983416 0.024786179 4 1 -0.001023138 0.001979934 0.000752778 5 6 0.017926387 0.017288806 -0.014404063 6 1 -0.003449104 -0.005670171 0.002797442 7 1 -0.012888874 -0.012258288 -0.000804618 8 6 -0.022751926 0.018285332 0.005179865 9 1 0.009355441 -0.012199291 -0.010590620 10 1 0.004973148 -0.005900712 -0.001198734 ------------------------------------------------------------------- Cartesian Forces: Max 0.049176907 RMS 0.015465031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.041215245 RMS 0.011253380 Search for a local minimum. Step number 15 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 13 ITU= 0 -1 0 0 0 1 1 1 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99660. Iteration 1 RMS(Cart)= 0.24767715 RMS(Int)= 0.03324492 Iteration 2 RMS(Cart)= 0.03515849 RMS(Int)= 0.00083594 Iteration 3 RMS(Cart)= 0.00109707 RMS(Int)= 0.00001153 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00001146 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09795 -0.00007 -0.00940 0.00000 -0.00940 2.08856 R2 2.81996 -0.04122 -0.08077 0.00000 -0.08077 2.73919 R3 2.49652 0.00876 0.02640 0.00000 0.02640 2.52292 R4 2.09327 0.00100 -0.00472 0.00000 -0.00472 2.08855 R5 2.49785 0.01009 0.02505 0.00000 0.02505 2.52290 R6 2.10795 -0.00495 -0.03365 0.00000 -0.03365 2.07431 R7 2.03428 0.01242 0.03997 0.00000 0.03997 2.07425 R8 2.03286 0.01272 0.04140 0.00000 0.04140 2.07425 R9 2.11130 -0.00573 -0.03700 0.00000 -0.03700 2.07430 A1 1.90317 0.01200 0.09552 0.00000 0.09552 1.99869 A2 2.06144 0.00785 0.02994 0.00000 0.02994 2.09137 A3 2.31713 -0.01986 -0.12401 0.00000 -0.12400 2.19312 A4 1.93901 0.00699 0.05966 0.00000 0.05967 1.99868 A5 2.29837 -0.01736 -0.10524 0.00000 -0.10524 2.19314 A6 2.04057 0.01046 0.05079 0.00000 0.05080 2.09137 A7 2.04043 0.00936 0.08728 0.00000 0.08731 2.12774 A8 2.29182 -0.01340 -0.14276 0.00000 -0.14273 2.14909 A9 1.92855 0.00567 0.07779 0.00000 0.07781 2.00636 A10 2.30005 -0.01395 -0.15100 0.00000 -0.15097 2.14908 A11 2.03417 0.00977 0.09355 0.00000 0.09358 2.12775 A12 1.92481 0.00596 0.08152 0.00000 0.08154 2.00636 D1 -0.04808 -0.00078 0.00554 0.00000 0.00553 -0.04254 D2 2.97780 0.00122 0.11998 0.00000 0.11998 3.09777 D3 -3.12886 -0.00122 -0.05663 0.00000 -0.05663 3.09770 D4 -0.10298 0.00078 0.05781 0.00000 0.05781 -0.04517 D5 2.95830 0.00650 0.18157 0.00000 0.18157 3.13987 D6 0.07749 -0.00438 -0.07842 0.00000 -0.07842 -0.00093 D7 -0.24848 0.00697 0.24817 0.00000 0.24817 -0.00030 D8 -3.12928 -0.00391 -0.01183 0.00000 -0.01182 -3.14111 D9 -3.13365 0.00323 -0.00753 0.00000 -0.00753 -3.14118 D10 0.25830 -0.00706 -0.25856 0.00000 -0.25856 -0.00026 D11 -0.11316 0.00500 0.11223 0.00000 0.11223 -0.00093 D12 -3.00440 -0.00529 -0.13880 0.00000 -0.13880 3.13999 Item Value Threshold Converged? Maximum Force 0.041215 0.000450 NO RMS Force 0.011253 0.000300 NO Maximum Displacement 0.838205 0.001800 NO RMS Displacement 0.255050 0.001200 NO Predicted change in Energy=-1.046711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119998 -0.441747 0.208056 2 1 0 -0.025636 0.158049 1.124863 3 6 0 1.472841 -0.426339 -0.312216 4 1 0 2.173426 0.216828 0.250823 5 6 0 1.905489 -1.107693 -1.375685 6 1 0 2.947277 -1.050738 -1.716750 7 1 0 1.257876 -1.762653 -1.972715 8 6 0 -0.911309 -1.101147 -0.324874 9 1 0 -0.828419 -1.710922 -1.233792 10 1 0 -1.913526 -1.069385 0.121715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105216 0.000000 3 C 1.449518 2.156882 0.000000 4 H 2.156877 2.367123 1.105213 0.000000 5 C 2.477841 3.403540 1.335063 2.114633 0.000000 6 H 3.474083 4.286507 2.129918 2.465139 1.097675 7 H 2.792010 3.864129 2.142243 3.114595 1.097644 8 C 1.335072 2.114647 2.477841 3.403538 3.006426 9 H 2.142247 3.114606 2.791998 3.864113 2.803261 10 H 2.129930 2.465164 3.474087 4.286512 4.102261 6 7 8 9 10 6 H 0.000000 7 H 1.851058 0.000000 8 C 4.102260 2.803272 0.000000 9 H 3.863285 2.213890 1.097646 0.000000 10 H 5.196893 3.863295 1.097675 1.851061 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 0.724708 0.574798 -0.008597 2 1 0 1.183030 1.580146 -0.035382 3 6 0 -0.724709 0.574791 0.008582 4 1 0 -1.183034 1.580133 0.035440 5 6 0 -1.503197 -0.509698 -0.006688 6 1 0 -2.598434 -0.437979 0.007532 7 1 0 -1.106404 -1.532728 -0.034744 8 6 0 1.503199 -0.509700 0.006678 9 1 0 1.106394 -1.532726 0.034774 10 1 0 2.598437 -0.437990 -0.007472 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7839580 5.8942446 4.5926374 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0073763027 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487963767593E-01 A.U. after 12 cycles Convg = 0.6266D-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 0.000013461 -0.000038348 -0.000005041 2 1 -0.000003583 0.000015301 0.000024179 3 6 -0.000032194 0.000017048 -0.000022227 4 1 0.000020195 0.000016146 0.000018223 5 6 -0.000055931 -0.000005299 0.000008042 6 1 0.000028579 -0.000005963 -0.000007190 7 1 0.000007300 -0.000006833 0.000003169 8 6 0.000056738 0.000000570 -0.000027608 9 1 -0.000006585 0.000004657 0.000000838 10 1 -0.000027981 0.000002721 0.000007616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056738 RMS 0.000021956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000038220 RMS 0.000017244 Search for a local minimum. Step number 16 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 6 7 8 9 10 11 12 14 15 13 16 ITU= 0 0 -1 0 0 0 1 1 1 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04826 0.00000 0.02029 0.02485 0.02668 Eigenvalues --- 0.02868 0.03601 0.10141 0.15729 0.15871 Eigenvalues --- 0.15998 0.16001 0.16025 0.20741 0.21994 Eigenvalues --- 0.31846 0.34231 0.36636 0.37217 0.37230 Eigenvalues --- 0.38215 0.41917 0.54163 0.73661 RFO step: Lambda=-4.82649064D-02 EMin=-4.82648856D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.98D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.63D-06. Quartic linear search produced a step of -0.07672. Iteration 1 RMS(Cart)= 0.07611890 RMS(Int)= 0.02511056 Iteration 2 RMS(Cart)= 0.02562753 RMS(Int)= 0.00681736 Iteration 3 RMS(Cart)= 0.00097448 RMS(Int)= 0.00674595 Iteration 4 RMS(Cart)= 0.00000416 RMS(Int)= 0.00674595 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00674595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08856 0.00003 0.00000 -0.00495 -0.00496 2.08360 R2 2.73919 -0.00003 -0.00002 -0.00042 -0.00044 2.73875 R3 2.52292 -0.00001 0.00001 0.01944 0.01944 2.54236 R4 2.08855 0.00003 0.00000 -0.01227 -0.01227 2.07628 R5 2.52290 0.00000 0.00001 0.05209 0.05210 2.57500 R6 2.07431 0.00003 -0.00001 0.04755 0.04755 2.12185 R7 2.07425 0.00000 0.00001 -0.01956 -0.01955 2.05470 R8 2.07425 0.00000 0.00001 -0.02431 -0.02430 2.04995 R9 2.07430 0.00003 -0.00001 0.04779 0.04778 2.12208 A1 1.99869 0.00002 0.00002 -0.02962 -0.03334 1.96534 A2 2.09137 0.00002 0.00001 0.04911 0.04471 2.13609 A3 2.19312 -0.00004 -0.00003 -0.01968 -0.02368 2.16944 A4 1.99868 0.00002 0.00002 -0.00942 -0.01341 1.98527 A5 2.19314 -0.00004 -0.00003 -0.02692 -0.03109 2.16204 A6 2.09137 0.00002 0.00001 0.03615 0.03174 2.12310 A7 2.12774 0.00000 0.00002 -0.03724 -0.05788 2.06986 A8 2.14909 0.00001 -0.00004 0.11144 0.09107 2.24016 A9 2.00636 -0.00001 0.00002 -0.07442 -0.09634 1.91002 A10 2.14908 0.00001 -0.00004 0.11723 0.11706 2.26614 A11 2.12775 0.00000 0.00002 -0.04611 -0.04622 2.08153 A12 2.00636 -0.00001 0.00002 -0.07110 -0.07120 1.93515 D1 -0.04254 0.00000 0.00000 0.14573 0.14239 0.09985 D2 3.09777 -0.00001 0.00003 -0.02462 -0.02532 3.07245 D3 3.09770 -0.00001 -0.00001 -0.02196 -0.02124 3.07645 D4 -0.04517 -0.00002 0.00002 -0.19231 -0.18895 -0.23412 D5 3.13987 -0.00001 0.00005 -0.08363 -0.08517 3.05470 D6 -0.00093 0.00000 -0.00002 -0.11611 -0.11772 -0.11865 D7 -0.00030 0.00000 0.00006 0.09229 0.09394 0.09364 D8 -3.14111 0.00001 0.00000 0.05981 0.06140 -3.07971 D9 -3.14118 0.00001 0.00000 0.32841 0.32609 -2.81509 D10 -0.00026 0.00000 -0.00007 -0.09373 -0.08964 -0.08991 D11 -0.00093 0.00000 0.00003 0.14973 0.14560 0.14467 D12 3.13999 -0.00001 -0.00004 -0.27242 -0.27013 2.86986 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.210616 0.001800 NO RMS Displacement 0.089008 0.001200 NO Predicted change in Energy=-8.524339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135224 -0.475319 0.239865 2 1 0 0.018666 0.129520 1.154357 3 6 0 1.450988 -0.341262 -0.352776 4 1 0 2.149066 0.255750 0.250090 5 6 0 1.868625 -1.045203 -1.442183 6 1 0 2.970913 -1.123619 -1.641110 7 1 0 1.347817 -1.838259 -1.973257 8 6 0 -0.901483 -1.098775 -0.348810 9 1 0 -0.939872 -1.657282 -1.277979 10 1 0 -1.901928 -1.101300 0.161227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102593 0.000000 3 C 1.449286 2.131814 0.000000 4 H 2.142458 2.317808 1.098719 0.000000 5 C 2.481680 3.397697 1.362631 2.152885 0.000000 6 H 3.464029 4.254498 2.140575 2.480873 1.122835 7 H 2.868083 3.926928 2.208530 3.157554 1.087299 8 C 1.345361 2.148230 2.471429 3.391056 2.978562 9 H 2.203796 3.166657 2.881687 3.941602 2.879108 10 H 2.132610 2.487952 3.476191 4.273176 4.097700 6 7 8 9 10 6 H 0.000000 7 H 1.804293 0.000000 8 C 4.082414 2.871413 0.000000 9 H 3.963698 2.397850 1.084785 0.000000 10 H 5.195527 3.957269 1.122958 1.818236 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 -0.724054 0.583736 0.062408 2 1 0 -1.155122 1.598522 0.072438 3 6 0 0.719371 0.592873 -0.067477 4 1 0 1.160204 1.598747 -0.034806 5 6 0 1.492745 -0.528285 -0.026739 6 1 0 2.590124 -0.416821 0.183243 7 1 0 1.187295 -1.551509 0.178039 8 6 0 -1.485806 -0.522034 -0.021271 9 1 0 -1.192825 -1.562487 -0.112813 10 1 0 -2.603206 -0.424188 0.032377 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8147018 5.9401915 4.5862727 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.7775447862 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.597778823498E-01 A.U. after 14 cycles Convg = 0.5180D-08 -V/T = 1.0045 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 -0.010956483 0.007196888 -0.026973802 2 1 -0.004282002 -0.005636277 0.003858127 3 6 0.005335823 -0.035926164 -0.024983916 4 1 0.003348710 0.005232193 -0.005075914 5 6 0.023527413 0.003347229 0.043478446 6 1 -0.012747549 0.012161457 -0.004705701 7 1 -0.013658321 0.005924701 -0.004085772 8 6 -0.011696807 0.007989829 0.029467338 9 1 0.009465341 -0.000888183 -0.006392955 10 1 0.011663877 0.000598326 -0.004585851 ------------------------------------------------------------------- Cartesian Forces: Max 0.043478446 RMS 0.015658646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.039686642 RMS 0.010212547 Search for a local minimum. Step number 17 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 6 7 8 9 10 11 12 14 15 13 17 16 ITU= 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99916. Iteration 1 RMS(Cart)= 0.07393867 RMS(Int)= 0.02310060 Iteration 2 RMS(Cart)= 0.02048930 RMS(Int)= 0.00069261 Iteration 3 RMS(Cart)= 0.00077974 RMS(Int)= 0.00000562 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08360 0.00056 0.00495 0.00000 0.00495 2.08855 R2 2.73875 0.00252 0.00044 0.00000 0.00044 2.73919 R3 2.54236 -0.01893 -0.01943 0.00000 -0.01943 2.52294 R4 2.07628 0.00219 0.01226 0.00000 0.01226 2.08854 R5 2.57500 -0.03969 -0.05205 0.00000 -0.05205 2.52295 R6 2.12185 -0.01253 -0.04751 0.00000 -0.04751 2.07435 R7 2.05470 0.00422 0.01953 0.00000 0.01953 2.07423 R8 2.04995 0.00560 0.02428 0.00000 0.02428 2.07423 R9 2.12208 -0.01248 -0.04774 0.00000 -0.04774 2.07434 A1 1.96534 0.00515 0.03332 0.00000 0.03332 1.99866 A2 2.13609 -0.00691 -0.04468 0.00000 -0.04467 2.09142 A3 2.16944 0.00251 0.02366 0.00000 0.02367 2.19311 A4 1.98527 0.00392 0.01340 0.00000 0.01340 1.99867 A5 2.16204 0.00298 0.03106 0.00000 0.03107 2.19311 A6 2.12310 -0.00590 -0.03171 0.00000 -0.03171 2.09140 A7 2.06986 0.00679 0.05783 0.00000 0.05785 2.12771 A8 2.24016 -0.00958 -0.09100 0.00000 -0.09098 2.14918 A9 1.91002 0.00831 0.09626 0.00000 0.09627 2.00629 A10 2.26614 -0.01272 -0.11696 0.00000 -0.11696 2.14918 A11 2.08153 0.00494 0.04618 0.00000 0.04618 2.12771 A12 1.93515 0.00777 0.07114 0.00000 0.07114 2.00630 D1 0.09985 -0.00540 -0.14227 0.00000 -0.14227 -0.04242 D2 3.07245 0.00062 0.02530 0.00000 0.02530 3.09775 D3 3.07645 -0.00109 0.02123 0.00000 0.02123 3.09768 D4 -0.23412 0.00494 0.18880 0.00000 0.18879 -0.04533 D5 3.05470 0.00281 0.08510 0.00000 0.08510 3.13980 D6 -0.11865 0.00273 0.11762 0.00000 0.11762 -0.00103 D7 0.09364 -0.00311 -0.09386 0.00000 -0.09386 -0.00023 D8 -3.07971 -0.00320 -0.06135 0.00000 -0.06135 -3.14106 D9 -2.81509 -0.01485 -0.32582 0.00000 -0.32582 -3.14091 D10 -0.08991 0.00489 0.08957 0.00000 0.08957 -0.00034 D11 0.14467 -0.00737 -0.14548 0.00000 -0.14548 -0.00081 D12 2.86986 0.01237 0.26990 0.00000 0.26991 3.13976 Item Value Threshold Converged? Maximum Force 0.039687 0.000450 NO RMS Force 0.010213 0.000300 NO Maximum Displacement 0.210571 0.001800 NO RMS Displacement 0.088933 0.001200 NO Predicted change in Energy=-2.284379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120038 -0.441825 0.208137 2 1 0 -0.025556 0.158007 1.124926 3 6 0 1.472774 -0.426080 -0.312401 4 1 0 2.173310 0.217227 0.250528 5 6 0 1.905387 -1.107435 -1.375912 6 1 0 2.947174 -1.050407 -1.717035 7 1 0 1.257926 -1.762703 -1.972755 8 6 0 -0.911219 -1.101439 -0.324646 9 1 0 -0.828443 -1.711216 -1.233559 10 1 0 -1.913376 -1.069877 0.122143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105213 0.000000 3 C 1.449518 2.156863 0.000000 4 H 2.156867 2.367085 1.105208 0.000000 5 C 2.477846 3.403539 1.335086 2.114667 0.000000 6 H 3.474099 4.286506 2.129939 2.465170 1.097696 7 H 2.792096 3.864205 2.142310 3.114648 1.097635 8 C 1.335080 2.114678 2.477838 3.403531 3.006404 9 H 2.142302 3.114655 2.792079 3.864185 2.803327 10 H 2.129933 2.465185 3.474092 4.286505 4.102260 6 7 8 9 10 6 H 0.000000 7 H 1.851031 0.000000 8 C 4.102262 2.803341 0.000000 9 H 3.863380 2.214045 1.097635 0.000000 10 H 5.196913 3.863388 1.097696 1.851034 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 -0.724712 0.574806 0.008641 2 1 0 -1.183013 1.580162 0.035413 3 6 0 0.724704 0.574809 -0.008630 4 1 0 1.183011 1.580154 -0.035437 5 6 0 1.503189 -0.509710 0.006660 6 1 0 2.598449 -0.437967 -0.007381 7 1 0 1.106483 -1.532760 0.034875 8 6 0 -1.503185 -0.509713 -0.006691 9 1 0 -1.106464 -1.532759 -0.034841 10 1 0 -2.598443 -0.437984 0.007490 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7830866 5.8942728 4.5926146 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0071331666 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487963686265E-01 A.U. after 12 cycles Convg = 0.3951D-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 0.000005067 -0.000034205 -0.000028399 2 1 -0.000007318 0.000010355 0.000027018 3 6 -0.000027219 -0.000014696 -0.000046313 4 1 0.000022712 0.000020270 0.000013155 5 6 -0.000035432 -0.000002656 0.000044312 6 1 0.000014695 0.000003467 -0.000008188 7 1 -0.000003633 0.000001126 0.000001822 8 6 0.000045844 0.000008909 -0.000003818 9 1 0.000002330 0.000004442 -0.000003406 10 1 -0.000017045 0.000002988 0.000003818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046313 RMS 0.000020960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039112 RMS 0.000017798 Search for a local minimum. Step number 18 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 6 7 8 9 10 11 12 14 15 13 17 18 ITU= 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01922 0.02463 0.02666 0.02887 Eigenvalues --- 0.03407 0.04440 0.12079 0.15722 0.15938 Eigenvalues --- 0.15992 0.16003 0.16312 0.21038 0.21996 Eigenvalues --- 0.31852 0.34596 0.36637 0.37209 0.37230 Eigenvalues --- 0.37647 0.42855 0.54308 0.80244 RFO step: Lambda=-1.76374273D-05 EMin= 7.44795724D-07 Quartic linear search produced a step of -0.00301. Iteration 1 RMS(Cart)= 0.11005490 RMS(Int)= 0.10116613 Iteration 2 RMS(Cart)= 0.10815255 RMS(Int)= 0.03176246 Iteration 3 RMS(Cart)= 0.04988368 RMS(Int)= 0.00101823 Iteration 4 RMS(Cart)= 0.00144851 RMS(Int)= 0.00001478 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08855 0.00003 0.00000 0.00032 0.00032 2.08887 R2 2.73919 -0.00003 0.00000 0.00080 0.00080 2.74000 R3 2.52294 -0.00003 0.00000 0.00024 0.00024 2.52318 R4 2.08854 0.00003 0.00000 0.00005 0.00005 2.08859 R5 2.52295 -0.00004 0.00000 0.00209 0.00209 2.52504 R6 2.07435 0.00002 0.00000 0.00282 0.00282 2.07716 R7 2.07423 0.00000 0.00000 -0.00126 -0.00126 2.07297 R8 2.07423 0.00000 0.00000 -0.00154 -0.00154 2.07269 R9 2.07434 0.00002 0.00000 0.00280 0.00280 2.07714 A1 1.99866 0.00002 0.00000 -0.00191 -0.00191 1.99675 A2 2.09142 0.00001 0.00000 0.00353 0.00352 2.09494 A3 2.19311 -0.00004 0.00000 -0.00162 -0.00162 2.19149 A4 1.99867 0.00002 0.00000 -0.00066 -0.00067 1.99801 A5 2.19311 -0.00004 0.00000 -0.00206 -0.00208 2.19104 A6 2.09140 0.00002 0.00000 0.00271 0.00270 2.09409 A7 2.12771 0.00000 0.00000 -0.00177 -0.00177 2.12593 A8 2.14918 -0.00001 0.00000 0.00421 0.00421 2.15340 A9 2.00629 0.00000 0.00000 -0.00244 -0.00244 2.00385 A10 2.14918 -0.00001 0.00000 0.00433 0.00428 2.15346 A11 2.12771 0.00000 0.00000 -0.00220 -0.00224 2.12547 A12 2.00630 0.00000 0.00000 -0.00215 -0.00219 2.00411 D1 -0.04242 0.00000 0.00000 -0.48220 -0.48221 -0.52463 D2 3.09775 -0.00001 0.00000 -0.49168 -0.49167 2.60608 D3 3.09768 -0.00001 0.00000 -0.48612 -0.48612 2.61155 D4 -0.04533 -0.00001 0.00000 -0.49559 -0.49559 -0.54092 D5 3.13980 -0.00001 0.00000 -0.01830 -0.01830 3.12150 D6 -0.00103 0.00000 0.00000 0.00056 0.00055 -0.00048 D7 -0.00023 0.00000 0.00000 -0.01419 -0.01418 -0.01441 D8 -3.14106 0.00001 0.00000 0.00467 0.00467 -3.13639 D9 -3.14091 0.00000 0.00000 -0.00436 -0.00436 3.13791 D10 -0.00034 0.00000 0.00000 0.00045 0.00046 0.00011 D11 -0.00081 -0.00001 0.00000 -0.01430 -0.01430 -0.01511 D12 3.13976 0.00000 0.00000 -0.00949 -0.00949 3.13027 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.655839 0.001800 NO RMS Displacement 0.264325 0.001200 NO Predicted change in Energy=-1.723593D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134957 -0.517197 0.234385 2 1 0 0.076375 -0.163432 1.279989 3 6 0 1.444483 -0.378635 -0.372476 4 1 0 2.040042 0.469256 0.012137 5 6 0 1.953822 -1.180596 -1.312076 6 1 0 2.955739 -1.016148 -1.733181 7 1 0 1.416585 -2.043035 -1.725500 8 6 0 -0.949718 -1.014855 -0.364448 9 1 0 -0.958394 -1.364161 -1.404125 10 1 0 -1.915874 -1.086943 0.154720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105382 0.000000 3 C 1.449944 2.156078 0.000000 4 H 2.156810 2.421514 1.105232 0.000000 5 C 2.477884 3.358308 1.336195 2.117306 0.000000 6 H 3.475210 4.254064 2.131159 2.468008 1.099187 7 H 2.794978 3.789728 2.145152 3.117641 1.096970 8 C 1.335209 2.117064 2.477304 3.359027 3.058760 9 H 2.144174 3.117205 2.794526 3.789173 2.919447 10 H 2.129992 2.467420 3.474425 4.253393 4.139421 6 7 8 9 10 6 H 0.000000 7 H 1.850284 0.000000 8 C 4.138361 2.917020 0.000000 9 H 3.943327 2.490919 1.096822 0.000000 10 H 5.225112 3.943935 1.099177 1.850301 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 0.718011 0.554537 -0.101635 2 1 0 1.133528 1.526341 -0.425380 3 6 0 -0.717460 0.554937 0.102720 4 1 0 -1.133923 1.526798 0.424560 5 6 0 -1.527838 -0.492115 -0.077243 6 1 0 -2.610547 -0.423863 0.099656 7 1 0 -1.176232 -1.478095 -0.405205 8 6 0 1.527161 -0.492876 0.074397 9 1 0 1.176980 -1.476099 0.411538 10 1 0 2.610953 -0.421981 -0.094596 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2727376 5.7047398 4.5886495 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.8928019021 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.490243690863E-01 A.U. after 14 cycles Convg = 0.2985D-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 -0.001332592 -0.001844890 0.000010611 2 1 0.000028572 0.000290670 -0.000096966 3 6 0.001399562 -0.001330777 -0.002842731 4 1 -0.000037899 -0.000056623 0.000275476 5 6 -0.000751278 0.002495667 0.000994534 6 1 -0.000592306 -0.000337465 0.000766417 7 1 -0.000897749 -0.000034387 0.000487643 8 6 0.000382907 0.001323429 0.001016764 9 1 0.001042010 -0.000472261 -0.000289101 10 1 0.000758773 -0.000033364 -0.000322647 ------------------------------------------------------------------- Cartesian Forces: Max 0.002842731 RMS 0.001033599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003710234 RMS 0.001150543 Search for a local minimum. Step number 19 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 6 7 8 9 10 11 12 14 15 13 17 19 18 DE= 2.28D-04 DEPred=-1.72D-05 R=-1.32D+01 Trust test=-1.32D+01 RLast= 9.78D-01 DXMaxT set to 3.57D-01 ITU= -1 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.86508. Iteration 1 RMS(Cart)= 0.11096497 RMS(Int)= 0.07816993 Iteration 2 RMS(Cart)= 0.10787152 RMS(Int)= 0.00974838 Iteration 3 RMS(Cart)= 0.01473055 RMS(Int)= 0.00009495 Iteration 4 RMS(Cart)= 0.00014291 RMS(Int)= 0.00000172 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08887 0.00000 -0.00028 0.00000 -0.00028 2.08859 R2 2.74000 -0.00059 -0.00070 0.00000 -0.00070 2.73930 R3 2.52318 -0.00226 -0.00021 0.00000 -0.00021 2.52297 R4 2.08859 0.00003 -0.00004 0.00000 -0.00004 2.08855 R5 2.52504 -0.00371 -0.00181 0.00000 -0.00181 2.52323 R6 2.07716 -0.00088 -0.00244 0.00000 -0.00244 2.07473 R7 2.07297 0.00028 0.00109 0.00000 0.00109 2.07406 R8 2.07269 0.00042 0.00133 0.00000 0.00133 2.07402 R9 2.07714 -0.00082 -0.00242 0.00000 -0.00242 2.07472 A1 1.99675 0.00106 0.00166 0.00000 0.00166 1.99840 A2 2.09494 0.00127 -0.00305 0.00000 -0.00305 2.09189 A3 2.19149 -0.00233 0.00140 0.00000 0.00140 2.19289 A4 1.99801 0.00097 0.00058 0.00000 0.00058 1.99859 A5 2.19104 -0.00232 0.00180 0.00000 0.00180 2.19283 A6 2.09409 0.00136 -0.00233 0.00000 -0.00233 2.09176 A7 2.12593 0.00052 0.00153 0.00000 0.00153 2.12747 A8 2.15340 -0.00128 -0.00364 0.00000 -0.00364 2.14975 A9 2.00385 0.00076 0.00211 0.00000 0.00211 2.00596 A10 2.15346 -0.00125 -0.00371 0.00000 -0.00370 2.14976 A11 2.12547 0.00059 0.00194 0.00000 0.00194 2.12741 A12 2.00411 0.00066 0.00190 0.00000 0.00190 2.00601 D1 -0.52463 0.00046 0.41715 0.00000 0.41715 -0.10748 D2 2.60608 0.00041 0.42534 0.00000 0.42534 3.03142 D3 2.61155 0.00035 0.42054 0.00000 0.42054 3.03209 D4 -0.54092 0.00029 0.42872 0.00000 0.42872 -0.11220 D5 3.12150 0.00046 0.01583 0.00000 0.01583 3.13733 D6 -0.00048 -0.00016 -0.00048 0.00000 -0.00048 -0.00096 D7 -0.01441 0.00058 0.01227 0.00000 0.01227 -0.00214 D8 -3.13639 -0.00003 -0.00404 0.00000 -0.00404 -3.14043 D9 3.13791 0.00048 0.00377 0.00000 0.00377 -3.14150 D10 0.00011 0.00002 -0.00039 0.00000 -0.00039 -0.00028 D11 -0.01511 0.00042 0.01237 0.00000 0.01237 -0.00274 D12 3.13027 -0.00004 0.00821 0.00000 0.00821 3.13848 Item Value Threshold Converged? Maximum Force 0.003710 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.572253 0.001800 NO RMS Displacement 0.229103 0.001200 NO Predicted change in Energy=-1.480311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122325 -0.450800 0.213774 2 1 0 -0.013482 0.117283 1.152063 3 6 0 1.469994 -0.417983 -0.319124 4 1 0 2.160193 0.255667 0.220610 5 6 0 1.909293 -1.118285 -1.367669 6 1 0 2.946622 -1.046103 -1.719973 7 1 0 1.272697 -1.804498 -1.940786 8 6 0 -0.914678 -1.090665 -0.331828 9 1 0 -0.842267 -1.666985 -1.263051 10 1 0 -1.912681 -1.073379 0.125409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105236 0.000000 3 C 1.449576 2.156757 0.000000 4 H 2.156860 2.368885 1.105211 0.000000 5 C 2.477853 3.401873 1.335236 2.115024 0.000000 6 H 3.474250 4.285356 2.130104 2.465551 1.097898 7 H 2.792487 3.861763 2.142695 3.115055 1.097545 8 C 1.335098 2.115000 2.477766 3.401857 3.008079 9 H 2.142559 3.115007 2.792411 3.861684 2.807686 10 H 2.129945 2.465492 3.474140 4.285292 4.103509 6 7 8 9 10 6 H 0.000000 7 H 1.850931 0.000000 8 C 4.103482 2.807652 0.000000 9 H 3.866517 2.225154 1.097526 0.000000 10 H 5.197980 3.866566 1.097896 1.850939 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 0.724519 0.574132 -0.021220 2 1 0 1.181123 1.578370 -0.088782 3 6 0 -0.724431 0.574213 0.021362 4 1 0 -1.181102 1.578407 0.088722 5 6 0 -1.503983 -0.509158 -0.016855 6 1 0 -2.598943 -0.437491 0.019277 7 1 0 -1.109225 -1.530892 -0.086360 8 6 0 1.503912 -0.509201 0.016476 9 1 0 1.109150 -1.530829 0.087200 10 1 0 2.598900 -0.437478 -0.018633 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7942831 5.8876684 4.5925900 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0017682479 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487932893721E-01 A.U. after 12 cycles Convg = 0.7211D-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 0.000037537 -0.000248276 0.000024730 2 1 -0.000040572 0.000025990 -0.000012442 3 6 -0.000009450 -0.000086212 -0.000332082 4 1 0.000032201 -0.000016945 0.000012480 5 6 0.000026402 0.000270185 0.000147843 6 1 -0.000082720 -0.000043970 0.000077836 7 1 -0.000086366 -0.000045753 0.000068151 8 6 -0.000066499 0.000192794 0.000089319 9 1 0.000097388 -0.000032149 -0.000044758 10 1 0.000092079 -0.000015664 -0.000031076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332082 RMS 0.000112810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000372333 RMS 0.000105489 Search for a local minimum. Step number 20 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 6 7 8 9 10 11 12 14 15 13 17 16 18 20 ITU= 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.08935 0.00000 0.01928 0.02106 0.02665 Eigenvalues --- 0.02934 0.03731 0.06733 0.13569 0.15712 Eigenvalues --- 0.15828 0.16000 0.16133 0.16611 0.21929 Eigenvalues --- 0.24643 0.31843 0.32605 0.35404 0.37062 Eigenvalues --- 0.37230 0.37322 0.45743 0.54555 RFO step: Lambda=-8.93518248D-02 EMin=-8.93497878D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 2.56D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.84D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.29988631 RMS(Int)= 0.02858038 Iteration 2 RMS(Cart)= 0.03638184 RMS(Int)= 0.00411644 Iteration 3 RMS(Cart)= 0.00081662 RMS(Int)= 0.00407284 Iteration 4 RMS(Cart)= 0.00000233 RMS(Int)= 0.00407284 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00407284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08859 0.00001 0.00000 -0.05391 -0.05391 2.03468 R2 2.73930 -0.00010 0.00000 -0.21198 -0.21198 2.52733 R3 2.52297 -0.00017 0.00000 -0.03351 -0.03351 2.48946 R4 2.08855 0.00002 0.00000 -0.04825 -0.04825 2.04029 R5 2.52323 -0.00037 0.00000 -0.10152 -0.10152 2.42171 R6 2.07473 -0.00011 0.00000 -0.05532 -0.05532 2.01940 R7 2.07406 0.00004 0.00000 0.04587 0.04587 2.11993 R8 2.07402 0.00006 0.00000 0.05626 0.05626 2.13029 R9 2.07472 -0.00010 0.00000 -0.05095 -0.05095 2.02377 A1 1.99840 0.00012 0.00000 0.08797 0.08481 2.08321 A2 2.09189 0.00005 0.00000 0.05276 0.04976 2.14166 A3 2.19289 -0.00017 0.00000 -0.14097 -0.14404 2.04885 A4 1.99859 0.00011 0.00000 0.07765 0.07759 2.07618 A5 2.19283 -0.00017 0.00000 -0.13423 -0.13429 2.05854 A6 2.09176 0.00007 0.00000 0.05662 0.05656 2.14832 A7 2.12747 0.00005 0.00000 0.07361 0.06215 2.18961 A8 2.14975 -0.00013 0.00000 -0.13807 -0.14964 2.00012 A9 2.00596 0.00007 0.00000 0.06438 0.05239 2.05835 A10 2.14976 -0.00012 0.00000 -0.13938 -0.14510 2.00466 A11 2.12741 0.00006 0.00000 0.08646 0.08076 2.20817 A12 2.00601 0.00006 0.00000 0.05345 0.04763 2.05363 D1 -0.10748 0.00003 0.00000 0.04689 0.04723 -0.06024 D2 3.03142 -0.00001 0.00000 0.06689 0.06728 3.09870 D3 3.03209 -0.00002 0.00000 -0.09374 -0.09413 2.93797 D4 -0.11220 -0.00006 0.00000 -0.07374 -0.07408 -0.18628 D5 3.13733 0.00000 0.00000 0.04502 0.04509 -3.10076 D6 -0.00096 -0.00004 0.00000 -0.16069 -0.15967 -0.16062 D7 -0.00214 0.00005 0.00000 0.19256 0.19153 0.18939 D8 -3.14043 0.00001 0.00000 -0.01316 -0.01323 3.12953 D9 -3.14150 0.00007 0.00000 0.13275 0.13134 -3.01016 D10 -0.00028 -0.00002 0.00000 -0.15876 -0.15731 -0.15759 D11 -0.00274 0.00003 0.00000 0.15374 0.15229 0.14955 D12 3.13848 -0.00007 0.00000 -0.13777 -0.13636 3.00213 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.939528 0.001800 NO RMS Displacement 0.314229 0.001200 NO Predicted change in Energy=-1.623904D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216018 -0.447668 0.273904 2 1 0 0.004222 0.085111 1.185270 3 6 0 1.438173 -0.367964 -0.263341 4 1 0 2.171510 0.275500 0.199123 5 6 0 1.674712 -1.050910 -1.321597 6 1 0 2.631316 -1.166944 -1.783545 7 1 0 0.865173 -1.775828 -1.600190 8 6 0 -0.719442 -1.046680 -0.434301 9 1 0 -0.345090 -1.599814 -1.342435 10 1 0 -1.738575 -1.200551 -0.143461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076708 0.000000 3 C 1.337403 2.088052 0.000000 4 H 2.086268 2.388696 1.079677 0.000000 5 C 2.244396 3.219544 1.281512 2.078163 0.000000 6 H 3.253324 4.157298 2.091167 2.494602 1.068621 7 H 2.386973 3.458774 2.024247 3.025226 1.121817 8 C 1.317366 2.104198 2.268299 3.241448 2.553289 9 H 2.062725 3.057824 2.421142 3.496639 2.093163 10 H 2.135757 2.540826 3.286229 4.193430 3.613990 6 7 8 9 10 6 H 0.000000 7 H 1.877130 0.000000 8 C 3.614208 2.098084 0.000000 9 H 3.039893 1.249862 1.127299 0.000000 10 H 4.667649 3.038504 1.070933 1.881157 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 -0.652546 0.629738 0.061950 2 1 0 -1.161757 1.577959 0.091614 3 6 0 0.681663 0.604450 -0.026896 4 1 0 1.216856 1.537123 -0.123804 5 6 0 1.263023 -0.537508 -0.011841 6 1 0 2.318758 -0.695004 0.038860 7 1 0 0.590440 -1.400682 0.235211 8 6 0 -1.289768 -0.517014 -0.057888 9 1 0 -0.629895 -1.430667 -0.033189 10 1 0 -2.348639 -0.666723 -0.000643 --------------------------------------------------------------------- Rotational constants (GHZ): 19.5578604 7.8298020 5.6128641 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 72.6489838410 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.116780229990 A.U. after 14 cycles Convg = 0.4365D-08 -V/T = 1.0086 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 -0.113809220 0.022848184 0.069702736 2 1 -0.005818733 0.007474933 0.020505779 3 6 0.113452258 0.057706911 0.020091891 4 1 0.015491188 0.013468051 0.008045988 5 6 0.044372064 -0.069496651 -0.072698885 6 1 0.014956462 0.002292861 -0.015951556 7 1 0.034396819 -0.005541365 -0.026772649 8 6 -0.041916191 -0.033890029 -0.009243443 9 1 -0.044859163 0.003922561 0.003768052 10 1 -0.016265483 0.001214543 0.002552087 ------------------------------------------------------------------- Cartesian Forces: Max 0.113809220 RMS 0.043103675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.238450254 RMS 0.072400561 Search for a local minimum. Step number 21 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 6 7 8 9 10 11 12 14 15 13 17 16 18 21 20 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 0 0 ITU= 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99688. Iteration 1 RMS(Cart)= 0.28368683 RMS(Int)= 0.02627602 Iteration 2 RMS(Cart)= 0.04416695 RMS(Int)= 0.00065558 Iteration 3 RMS(Cart)= 0.00102433 RMS(Int)= 0.00001256 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03468 0.02220 0.05374 0.00000 0.05374 2.08843 R2 2.52733 0.23845 0.21131 0.00000 0.21131 2.73864 R3 2.48946 0.08781 0.03340 0.00000 0.03340 2.52286 R4 2.04029 0.02199 0.04810 0.00000 0.04810 2.08840 R5 2.42171 0.15138 0.10121 0.00000 0.10121 2.52291 R6 2.01940 0.02004 0.05515 0.00000 0.05515 2.07455 R7 2.11993 -0.01459 -0.04572 0.00000 -0.04572 2.07420 R8 2.13029 -0.01986 -0.05609 0.00000 -0.05609 2.07420 R9 2.02377 0.01600 0.05079 0.00000 0.05079 2.07456 A1 2.08321 -0.07414 -0.08455 0.00000 -0.08454 1.99868 A2 2.14166 -0.08042 -0.04961 0.00000 -0.04960 2.09206 A3 2.04885 0.15546 0.14359 0.00000 0.14360 2.19245 A4 2.07618 -0.07715 -0.07735 0.00000 -0.07735 1.99883 A5 2.05854 0.15658 0.13387 0.00000 0.13387 2.19242 A6 2.14832 -0.07938 -0.05639 0.00000 -0.05639 2.09194 A7 2.18961 -0.02232 -0.06195 0.00000 -0.06192 2.12770 A8 2.00012 0.05714 0.14917 0.00000 0.14921 2.14932 A9 2.05835 -0.03136 -0.05222 0.00000 -0.05219 2.00616 A10 2.00466 0.05788 0.14465 0.00000 0.14467 2.14933 A11 2.20817 -0.02717 -0.08051 0.00000 -0.08049 2.12768 A12 2.05363 -0.02803 -0.04748 0.00000 -0.04746 2.00617 D1 -0.06024 -0.00743 -0.04709 0.00000 -0.04709 -0.10733 D2 3.09870 -0.00991 -0.06707 0.00000 -0.06707 3.03163 D3 2.93797 -0.00712 0.09383 0.00000 0.09384 3.03180 D4 -0.18628 -0.00960 0.07385 0.00000 0.07385 -0.11243 D5 -3.10076 -0.00744 -0.04495 0.00000 -0.04496 3.13747 D6 -0.16062 0.00653 0.15917 0.00000 0.15917 -0.00146 D7 0.18939 -0.00924 -0.19093 0.00000 -0.19093 -0.00154 D8 3.12953 0.00472 0.01319 0.00000 0.01319 -3.14047 D9 -3.01016 -0.00913 -0.13093 0.00000 -0.13093 -3.14109 D10 -0.15759 0.00102 0.15682 0.00000 0.15682 -0.00077 D11 0.14955 -0.01189 -0.15181 0.00000 -0.15181 -0.00226 D12 3.00213 -0.00173 0.13593 0.00000 0.13593 3.13806 Item Value Threshold Converged? Maximum Force 0.238450 0.000450 NO RMS Force 0.072401 0.000300 NO Maximum Displacement 0.936605 0.001800 NO RMS Displacement 0.313262 0.001200 NO Predicted change in Energy=-1.603442D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122617 -0.450647 0.213945 2 1 0 -0.013464 0.117445 1.152084 3 6 0 1.469926 -0.417805 -0.318911 4 1 0 2.160284 0.255761 0.220560 5 6 0 1.908600 -1.118201 -1.367442 6 1 0 2.945775 -1.046756 -1.720066 7 1 0 1.271327 -1.804578 -1.939754 8 6 0 -0.914086 -1.090455 -0.332161 9 1 0 -0.840720 -1.666825 -1.263387 10 1 0 -1.912242 -1.073687 0.124558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105147 0.000000 3 C 1.449226 2.156563 0.000000 4 H 2.156651 2.368977 1.105131 0.000000 5 C 2.477125 3.401347 1.335068 2.114915 0.000000 6 H 3.473610 4.285055 2.130010 2.465679 1.097806 7 H 2.791251 3.860611 2.142362 3.114835 1.097621 8 C 1.335042 2.114976 2.477124 3.401404 3.006681 9 H 2.142339 3.114879 2.791267 3.860630 2.805455 10 H 2.129981 2.465758 3.473602 4.285105 4.102059 6 7 8 9 10 6 H 0.000000 7 H 1.851036 0.000000 8 C 4.102038 2.805415 0.000000 9 H 3.864012 2.221979 1.097619 0.000000 10 H 5.196508 3.864027 1.097812 1.851044 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 0.724303 0.574334 -0.021340 2 1 0 1.181100 1.578396 -0.088763 3 6 0 -0.724293 0.574351 0.021376 4 1 0 -1.181212 1.578340 0.088810 5 6 0 -1.503248 -0.509246 -0.016760 6 1 0 -2.598175 -0.438321 0.019056 7 1 0 -1.107569 -1.530673 -0.086736 8 6 0 1.503248 -0.509245 0.016590 9 1 0 1.107602 -1.530647 0.087082 10 1 0 2.598196 -0.438256 -0.018638 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7887848 5.8925518 4.5953026 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0088933377 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487928861904E-01 A.U. after 14 cycles Convg = 0.3383D-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 -0.000207492 -0.000179239 0.000140289 2 1 -0.000052651 0.000048336 0.000046500 3 6 0.000195555 0.000041308 -0.000264433 4 1 0.000074120 0.000021934 0.000039826 5 6 0.000094593 0.000052702 -0.000033876 6 1 -0.000038287 -0.000027070 0.000038450 7 1 -0.000034689 -0.000019474 0.000041342 8 6 -0.000127089 0.000066738 0.000021953 9 1 0.000047238 -0.000001430 -0.000010414 10 1 0.000048701 -0.000003806 -0.000019638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264433 RMS 0.000094094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000338082 RMS 0.000070497 Search for a local minimum. Step number 22 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 6 7 8 9 10 11 12 14 15 13 17 16 18 21 20 22 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 0 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01201 0.00000 0.01478 0.01931 0.02582 Eigenvalues --- 0.02698 0.04048 0.04955 0.12426 0.15381 Eigenvalues --- 0.15672 0.15999 0.16022 0.16207 0.21967 Eigenvalues --- 0.29149 0.31843 0.32925 0.35552 0.37215 Eigenvalues --- 0.37230 0.41137 0.54139 0.63549 RFO step: Lambda=-1.20094429D-02 EMin=-1.20066982D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.09D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -8.51D-06. Quartic linear search produced a step of 0.01214. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.23013227 RMS(Int)= 0.02751072 Iteration 2 RMS(Cart)= 0.03351484 RMS(Int)= 0.00180917 Iteration 3 RMS(Cart)= 0.00073917 RMS(Int)= 0.00172030 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00172030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08843 0.00007 0.00000 0.04325 0.04325 2.13168 R2 2.73864 0.00034 -0.00001 0.10521 0.10520 2.84384 R3 2.52286 0.00000 0.00000 0.07195 0.07195 2.59481 R4 2.08840 0.00008 0.00000 0.04727 0.04727 2.13566 R5 2.52291 -0.00003 0.00000 0.10910 0.10910 2.63201 R6 2.07455 -0.00005 0.00000 -0.04003 -0.04003 2.03452 R7 2.07420 0.00001 0.00000 0.03645 0.03645 2.11065 R8 2.07420 0.00001 0.00000 0.03242 0.03243 2.10662 R9 2.07456 -0.00005 0.00000 -0.04907 -0.04908 2.02549 A1 1.99868 0.00006 0.00000 0.12240 0.12023 2.11890 A2 2.09206 -0.00002 0.00000 0.00570 0.00400 2.09606 A3 2.19245 -0.00004 -0.00001 -0.12787 -0.12981 2.06264 A4 1.99883 0.00004 0.00000 0.05650 0.05377 2.05260 A5 2.19242 -0.00003 -0.00001 -0.10436 -0.10709 2.08533 A6 2.09194 -0.00001 0.00000 0.04756 0.04482 2.13676 A7 2.12770 0.00003 0.00000 0.08097 0.07887 2.20657 A8 2.14932 -0.00006 -0.00001 -0.17867 -0.18078 1.96854 A9 2.00616 0.00003 0.00000 0.09758 0.09546 2.10162 A10 2.14933 -0.00006 -0.00001 -0.19028 -0.19318 1.95615 A11 2.12768 0.00003 0.00000 0.08027 0.07739 2.20507 A12 2.00617 0.00003 0.00000 0.11030 0.10738 2.11356 D1 -0.10733 0.00002 0.00000 -0.02306 -0.02489 -0.13222 D2 3.03163 -0.00002 0.00000 -0.15695 -0.15853 2.87309 D3 3.03180 -0.00002 0.00000 0.08928 0.09086 3.12267 D4 -0.11243 -0.00006 0.00000 -0.04461 -0.04278 -0.15521 D5 3.13747 -0.00002 0.00000 0.22009 0.21809 -2.92763 D6 -0.00146 -0.00002 -0.00001 0.07828 0.07662 0.07516 D7 -0.00154 0.00003 0.00001 0.10209 0.10375 0.10221 D8 -3.14047 0.00002 0.00000 -0.03973 -0.03772 3.10499 D9 -3.14109 0.00005 0.00000 0.03783 0.03767 -3.10342 D10 -0.00077 -0.00001 -0.00001 -0.08358 -0.08352 -0.08429 D11 -0.00226 0.00001 0.00001 -0.10263 -0.10268 -0.10495 D12 3.13806 -0.00005 -0.00001 -0.22403 -0.22387 2.91418 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.772015 0.001800 NO RMS Displacement 0.246296 0.001200 NO Predicted change in Energy=-2.255125D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113095 -0.359053 0.275801 2 1 0 -0.111657 0.069837 1.294625 3 6 0 1.499060 -0.307680 -0.308298 4 1 0 2.280194 0.289833 0.248508 5 6 0 1.813164 -1.113728 -1.399863 6 1 0 2.772323 -1.190638 -1.882785 7 1 0 0.981052 -1.803194 -1.682199 8 6 0 -0.850949 -1.062918 -0.402901 9 1 0 -0.432188 -1.607158 -1.281065 10 1 0 -1.866079 -1.211050 -0.092397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.128034 0.000000 3 C 1.504895 2.303539 0.000000 4 H 2.262326 2.619869 1.130144 0.000000 5 C 2.503522 3.516537 1.392799 2.214775 0.000000 6 H 3.524560 4.472367 2.209032 2.641286 1.076622 7 H 2.583148 3.682898 2.095828 3.129881 1.116909 8 C 1.373114 2.170548 2.470198 3.472510 2.844998 9 H 2.068557 3.090182 2.522823 3.646256 2.301997 10 H 2.186000 2.577304 3.490967 4.422719 3.905863 6 7 8 9 10 6 H 0.000000 7 H 1.903710 0.000000 8 C 3.915925 2.353899 0.000000 9 H 3.287012 1.482088 1.114778 0.000000 10 H 4.971990 3.314251 1.071842 1.904173 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 -0.766769 0.640040 0.015538 2 1 0 -1.353603 1.581238 0.221050 3 6 0 0.736505 0.652509 -0.053183 4 1 0 1.253828 1.656829 -0.022466 5 6 0 1.435741 -0.550156 0.014296 6 1 0 2.505808 -0.668670 0.009068 7 1 0 0.770628 -1.427262 0.203495 8 6 0 -1.408578 -0.572401 -0.043712 9 1 0 -0.692343 -1.426589 -0.033781 10 1 0 -2.465707 -0.735502 0.024997 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9796542 6.3785919 4.7216413 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9991396542 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.786042038848E-01 A.U. after 14 cycles Convg = 0.3795D-08 -V/T = 1.0059 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 -0.000661260 -0.020438020 -0.020207101 2 1 0.009927834 -0.000639436 -0.021889589 3 6 -0.003792911 -0.032425883 -0.017654573 4 1 -0.018120705 -0.007078718 -0.014536298 5 6 -0.031431227 0.034321034 0.068986231 6 1 0.006400527 0.002436095 -0.003085213 7 1 0.025549217 0.001401863 -0.015784806 8 6 0.056228935 0.019310806 0.020628194 9 1 -0.032873675 0.002576310 0.000959115 10 1 -0.011226736 0.000535949 0.002584040 ------------------------------------------------------------------- Cartesian Forces: Max 0.068986231 RMS 0.023408337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070661988 RMS 0.027991951 Search for a local minimum. Step number 23 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 6 7 8 9 10 11 12 14 15 13 17 16 18 21 20 23 22 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 ITU= 0 0 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99761. Iteration 1 RMS(Cart)= 0.23513789 RMS(Int)= 0.02753729 Iteration 2 RMS(Cart)= 0.03011942 RMS(Int)= 0.00037821 Iteration 3 RMS(Cart)= 0.00057203 RMS(Int)= 0.00000410 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13168 -0.02199 -0.04315 0.00000 -0.04315 2.08853 R2 2.84384 -0.02671 -0.10495 0.00000 -0.10495 2.73889 R3 2.59481 -0.03196 -0.07177 0.00000 -0.07177 2.52304 R4 2.13566 -0.02343 -0.04715 0.00000 -0.04715 2.08851 R5 2.63201 -0.06124 -0.10884 0.00000 -0.10884 2.52317 R6 2.03452 0.00691 0.03994 0.00000 0.03994 2.07446 R7 2.11065 -0.01591 -0.03636 0.00000 -0.03636 2.07429 R8 2.10662 -0.01436 -0.03235 0.00000 -0.03235 2.07428 R9 2.02549 0.01131 0.04896 0.00000 0.04896 2.07445 A1 2.11890 -0.04327 -0.11994 0.00000 -0.11993 1.99897 A2 2.09606 -0.02638 -0.00399 0.00000 -0.00399 2.09207 A3 2.06264 0.07066 0.12950 0.00000 0.12950 2.19214 A4 2.05260 -0.03249 -0.05364 0.00000 -0.05364 1.99896 A5 2.08533 0.06436 0.10683 0.00000 0.10684 2.19217 A6 2.13676 -0.03099 -0.04471 0.00000 -0.04471 2.09205 A7 2.20657 -0.02046 -0.07868 0.00000 -0.07868 2.12789 A8 1.96854 0.03745 0.18035 0.00000 0.18035 2.14890 A9 2.10162 -0.01642 -0.09523 0.00000 -0.09523 2.00640 A10 1.95615 0.04128 0.19272 0.00000 0.19272 2.14887 A11 2.20507 -0.02026 -0.07721 0.00000 -0.07720 2.12787 A12 2.11356 -0.01955 -0.10713 0.00000 -0.10712 2.00644 D1 -0.13222 -0.00117 0.02483 0.00000 0.02484 -0.10739 D2 2.87309 0.00322 0.15816 0.00000 0.15816 3.03125 D3 3.12267 -0.00992 -0.09065 0.00000 -0.09065 3.03201 D4 -0.15521 -0.00552 0.04268 0.00000 0.04267 -0.11253 D5 -2.92763 -0.01196 -0.21757 0.00000 -0.21757 3.13799 D6 0.07516 -0.00070 -0.07643 0.00000 -0.07643 -0.00127 D7 0.10221 -0.00458 -0.10350 0.00000 -0.10351 -0.00130 D8 3.10499 0.00668 0.03763 0.00000 0.03763 -3.14056 D9 -3.10342 -0.00509 -0.03758 0.00000 -0.03758 -3.14100 D10 -0.08429 -0.00029 0.08332 0.00000 0.08332 -0.00097 D11 -0.10495 -0.00008 0.10244 0.00000 0.10244 -0.00251 D12 2.91418 0.00472 0.22334 0.00000 0.22334 3.13752 Item Value Threshold Converged? Maximum Force 0.070662 0.000450 NO RMS Force 0.027992 0.000300 NO Maximum Displacement 0.770083 0.001800 NO RMS Displacement 0.245723 0.001200 NO Predicted change in Energy=-3.922152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122543 -0.450255 0.213993 2 1 0 -0.013828 0.117733 1.152216 3 6 0 1.469984 -0.417468 -0.318896 4 1 0 2.160514 0.256060 0.220525 5 6 0 1.908471 -1.118341 -1.367362 6 1 0 2.945523 -1.047310 -1.720271 7 1 0 1.270706 -1.804932 -1.938957 8 6 0 -0.913961 -1.090372 -0.332351 9 1 0 -0.839698 -1.666928 -1.263438 10 1 0 -1.912239 -1.073935 0.123965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105202 0.000000 3 C 1.449359 2.156921 0.000000 4 H 2.156907 2.369587 1.105191 0.000000 5 C 2.477208 3.401674 1.335206 2.115157 0.000000 6 H 3.473768 4.285588 2.130204 2.466110 1.097756 7 H 2.790810 3.860314 2.142281 3.114933 1.097667 8 C 1.335133 2.115112 2.477130 3.401609 3.006352 9 H 2.142196 3.114878 2.790688 3.860221 2.804315 10 H 2.130123 2.466038 3.473688 4.285503 4.101690 6 7 8 9 10 6 H 0.000000 7 H 1.851169 0.000000 8 C 4.101682 2.804381 0.000000 9 H 3.862710 2.220175 1.097659 0.000000 10 H 5.196131 3.862790 1.097750 1.851182 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 -0.724398 0.574509 0.021323 2 1 0 -1.181513 1.578465 0.089075 3 6 0 0.724329 0.574544 -0.021450 4 1 0 1.181400 1.578544 -0.088653 5 6 0 1.503111 -0.509345 0.016753 6 1 0 2.598020 -0.438889 -0.018997 7 1 0 1.106747 -1.530537 0.087003 8 6 0 -1.503055 -0.509388 -0.016647 9 1 0 -1.106601 -1.530532 -0.086980 10 1 0 -2.597974 -0.438966 0.018680 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7808102 5.8935224 4.5955118 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0083751558 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487927649842E-01 A.U. after 12 cycles Convg = 0.8655D-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 -0.000202182 -0.000223984 0.000092706 2 1 -0.000028522 0.000037359 -0.000010438 3 6 0.000189183 -0.000034076 -0.000317427 4 1 0.000029659 -0.000001822 0.000002050 5 6 -0.000026260 0.000125553 0.000135997 6 1 -0.000025821 -0.000019256 0.000035799 7 1 0.000004086 0.000001677 0.000027788 8 6 0.000028201 0.000097930 0.000043129 9 1 0.000004472 0.000015080 0.000002106 10 1 0.000027183 0.000001539 -0.000011712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317427 RMS 0.000098656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000229162 RMS 0.000061281 Search for a local minimum. Step number 24 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 6 7 8 9 10 11 12 14 15 13 17 16 18 21 20 23 22 24 ITU= 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 ITU= 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00023 0.00063 0.01756 0.02117 0.02674 Eigenvalues --- 0.02754 0.04535 0.10573 0.15265 0.15685 Eigenvalues --- 0.16000 0.16021 0.16313 0.19101 0.21997 Eigenvalues --- 0.31758 0.32295 0.33283 0.35822 0.37230 Eigenvalues --- 0.37265 0.52841 0.60834 0.79276 RFO step: Lambda=-2.41320629D-04 EMin=-2.34296221D-04 Mixed 1 eigenvectors in step. Raw Step.Grad= 2.47D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.53D-05. Quartic linear search produced a step of -0.06253. Iteration 1 RMS(Cart)= 0.10863825 RMS(Int)= 0.02941738 Iteration 2 RMS(Cart)= 0.04531364 RMS(Int)= 0.00150738 Iteration 3 RMS(Cart)= 0.00127791 RMS(Int)= 0.00121905 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00121905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08853 0.00001 -0.00001 0.00483 0.00482 2.09335 R2 2.73889 0.00020 -0.00002 -0.02539 -0.02540 2.71349 R3 2.52304 -0.00012 -0.00001 -0.01389 -0.01390 2.50914 R4 2.08851 0.00002 -0.00001 0.00820 0.00820 2.09670 R5 2.52317 -0.00023 -0.00002 -0.01761 -0.01762 2.50555 R6 2.07446 -0.00004 0.00001 -0.00199 -0.00198 2.07248 R7 2.07429 -0.00002 -0.00001 0.00281 0.00280 2.07709 R8 2.07428 -0.00001 0.00000 0.00307 0.00306 2.07734 R9 2.07445 -0.00003 0.00001 -0.00247 -0.00246 2.07199 A1 1.99897 0.00001 -0.00002 0.00300 0.00297 2.00194 A2 2.09207 -0.00003 0.00000 -0.00481 -0.00482 2.08725 A3 2.19214 0.00002 0.00002 0.00180 0.00181 2.19396 A4 1.99896 0.00001 -0.00001 0.00309 0.00307 2.00203 A5 2.19217 0.00001 0.00002 0.00146 0.00146 2.19363 A6 2.09205 -0.00003 -0.00001 -0.00456 -0.00457 2.08748 A7 2.12789 0.00000 -0.00001 0.00981 0.00833 2.13622 A8 2.14890 -0.00001 0.00003 -0.02292 -0.02436 2.12454 A9 2.00640 0.00002 -0.00001 0.01298 0.01149 2.01789 A10 2.14887 -0.00001 0.00003 -0.02484 -0.02855 2.12032 A11 2.12787 0.00000 -0.00001 0.01074 0.00699 2.13486 A12 2.00644 0.00001 -0.00002 0.01441 0.01061 2.01705 D1 -0.10739 0.00002 0.00000 -0.27444 -0.27443 -0.38181 D2 3.03125 -0.00001 0.00002 -0.28132 -0.28130 2.74995 D3 3.03201 -0.00003 -0.00001 -0.28152 -0.28153 2.75048 D4 -0.11253 -0.00006 0.00001 -0.28840 -0.28841 -0.40094 D5 3.13799 -0.00004 -0.00003 0.07096 0.07069 -3.07451 D6 -0.00127 -0.00003 -0.00001 -0.09749 -0.09724 -0.09851 D7 -0.00130 0.00002 -0.00002 0.07837 0.07810 0.07680 D8 -3.14056 0.00003 0.00001 -0.09008 -0.08983 3.05280 D9 -3.14100 0.00004 -0.00001 0.05127 0.05119 -3.08981 D10 -0.00097 0.00000 0.00001 -0.05409 -0.05402 -0.05499 D11 -0.00251 0.00001 0.00002 0.04406 0.04402 0.04152 D12 3.13752 -0.00003 0.00003 -0.06130 -0.06119 3.07633 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.363985 0.001800 NO RMS Displacement 0.150563 0.001200 NO Predicted change in Energy=-7.996722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133375 -0.483103 0.217232 2 1 0 0.046645 -0.071380 1.241967 3 6 0 1.444734 -0.385768 -0.359585 4 1 0 2.092978 0.393747 0.091179 5 6 0 1.914631 -1.139621 -1.343891 6 1 0 2.943742 -1.050506 -1.712343 7 1 0 1.325122 -1.961236 -1.774657 8 6 0 -0.936666 -1.001362 -0.373880 9 1 0 -0.872965 -1.474316 -1.364169 10 1 0 -1.893581 -1.122203 0.147571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107754 0.000000 3 C 1.435916 2.149061 0.000000 4 H 2.150535 2.393352 1.109528 0.000000 5 C 2.457844 3.364101 1.325879 2.107713 0.000000 6 H 3.455919 4.252036 2.125760 2.462186 1.096708 7 H 2.751865 3.782338 2.121046 3.101111 1.099150 8 C 1.327777 2.107778 2.459721 3.367692 3.014951 9 H 2.120389 3.099331 2.750609 3.795328 2.807690 10 H 2.126465 2.463008 3.455994 4.265435 4.089895 6 7 8 9 10 6 H 0.000000 7 H 1.858290 0.000000 8 C 4.105054 2.828289 0.000000 9 H 3.855916 2.288488 1.099279 0.000000 10 H 5.183061 3.841742 1.096449 1.857686 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 -0.713478 0.560484 0.073206 2 1 0 -1.152039 1.546074 0.324990 3 6 0 0.714933 0.559081 -0.073412 4 1 0 1.159233 1.551010 -0.296407 5 6 0 1.503614 -0.500054 0.045630 6 1 0 2.595493 -0.431131 -0.030642 7 1 0 1.108114 -1.486711 0.325307 8 6 0 -1.508851 -0.492109 -0.076534 9 1 0 -1.102998 -1.496253 -0.264663 10 1 0 -2.585111 -0.447399 0.128077 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2936842 5.8775285 4.6579553 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1699744328 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.503043533080E-01 A.U. after 12 cycles Convg = 0.3543D-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 -0.005335917 0.006488027 0.012739873 2 1 0.000421638 0.000625803 -0.000742703 3 6 0.010061406 0.013203643 0.004548716 4 1 -0.001411861 -0.000693062 -0.000560870 5 6 0.004874228 -0.013612072 -0.004519739 6 1 -0.000460586 0.001345189 -0.002271811 7 1 0.000518555 0.001282539 -0.003390790 8 6 -0.003237485 -0.016153780 -0.002013106 9 1 -0.003279837 0.003422334 -0.001945971 10 1 -0.002150141 0.004091379 -0.001843599 ------------------------------------------------------------------- Cartesian Forces: Max 0.016153780 RMS 0.006081678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015552506 RMS 0.004809214 Search for a local minimum. Step number 25 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 6 7 8 9 10 11 12 14 15 13 17 16 18 21 20 23 22 25 24 ITU= 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 1 ITU= 1 0 0 0 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99151. Iteration 1 RMS(Cart)= 0.10795715 RMS(Int)= 0.02887908 Iteration 2 RMS(Cart)= 0.04398040 RMS(Int)= 0.00086139 Iteration 3 RMS(Cart)= 0.00131134 RMS(Int)= 0.00001024 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00001024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09335 -0.00049 -0.00478 0.00000 -0.00478 2.08857 R2 2.71349 0.01500 0.02519 0.00000 0.02519 2.73868 R3 2.50914 0.01294 0.01378 0.00000 0.01378 2.52292 R4 2.09670 -0.00154 -0.00813 0.00000 -0.00813 2.08858 R5 2.50555 0.01555 0.01748 0.00000 0.01748 2.52302 R6 2.07248 0.00044 0.00196 0.00000 0.00196 2.07444 R7 2.07709 0.00009 -0.00278 0.00000 -0.00278 2.07431 R8 2.07734 0.00009 -0.00304 0.00000 -0.00304 2.07430 R9 2.07199 0.00055 0.00244 0.00000 0.00244 2.07443 A1 2.00194 -0.00060 -0.00294 0.00000 -0.00294 1.99899 A2 2.08725 0.00060 0.00478 0.00000 0.00478 2.09203 A3 2.19396 -0.00001 -0.00180 0.00000 -0.00180 2.19216 A4 2.00203 -0.00059 -0.00305 0.00000 -0.00304 1.99899 A5 2.19363 0.00010 -0.00145 0.00000 -0.00145 2.19218 A6 2.08748 0.00049 0.00453 0.00000 0.00453 2.09201 A7 2.13622 -0.00056 -0.00826 0.00000 -0.00824 2.12797 A8 2.12454 0.00285 0.02415 0.00000 0.02417 2.14870 A9 2.01789 -0.00186 -0.01140 0.00000 -0.01138 2.00651 A10 2.12032 0.00330 0.02831 0.00000 0.02834 2.14866 A11 2.13486 -0.00025 -0.00693 0.00000 -0.00690 2.12796 A12 2.01705 -0.00190 -0.01052 0.00000 -0.01049 2.00656 D1 -0.38181 0.00031 0.27210 0.00000 0.27210 -0.10972 D2 2.74995 0.00062 0.27891 0.00000 0.27891 3.02886 D3 2.75048 -0.00042 0.27914 0.00000 0.27914 3.02962 D4 -0.40094 -0.00011 0.28596 0.00000 0.28596 -0.11498 D5 -3.07451 -0.00448 -0.07009 0.00000 -0.07009 3.13859 D6 -0.09851 0.00401 0.09642 0.00000 0.09642 -0.00209 D7 0.07680 -0.00370 -0.07744 0.00000 -0.07744 -0.00064 D8 3.05280 0.00479 0.08906 0.00000 0.08906 -3.14132 D9 -3.08981 -0.00248 -0.05076 0.00000 -0.05076 -3.14057 D10 -0.05499 0.00246 0.05356 0.00000 0.05356 -0.00143 D11 0.04152 -0.00217 -0.04365 0.00000 -0.04365 -0.00213 D12 3.07633 0.00278 0.06068 0.00000 0.06067 3.13700 Item Value Threshold Converged? Maximum Force 0.015553 0.000450 NO RMS Force 0.004809 0.000300 NO Maximum Displacement 0.360288 0.001800 NO RMS Displacement 0.149283 0.001200 NO Predicted change in Energy=-4.306541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122581 -0.450320 0.213921 2 1 0 -0.013479 0.116492 1.152926 3 6 0 1.469867 -0.417384 -0.319038 4 1 0 2.160173 0.256927 0.219766 5 6 0 1.908608 -1.118950 -1.366833 6 1 0 2.945686 -1.048106 -1.719677 7 1 0 1.271080 -1.806637 -1.937398 8 6 0 -0.914226 -1.089204 -0.333138 9 1 0 -0.839972 -1.664972 -1.264730 10 1 0 -1.912302 -1.073594 0.123625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105224 0.000000 3 C 1.449245 2.156854 0.000000 4 H 2.156853 2.369657 1.105228 0.000000 5 C 2.477044 3.401460 1.335127 2.115094 0.000000 6 H 3.473625 4.285417 2.130174 2.466086 1.097747 7 H 2.790488 3.859874 2.142109 3.114826 1.097680 8 C 1.335071 2.115049 2.476982 3.401427 3.006295 9 H 2.142030 3.114766 2.790370 3.859831 2.804150 10 H 2.130110 2.466027 3.473561 4.285391 4.101570 6 7 8 9 10 6 H 0.000000 7 H 1.851237 0.000000 8 C 4.101598 2.804269 0.000000 9 H 3.862475 2.220156 1.097673 0.000000 10 H 5.196004 3.862523 1.097739 1.851256 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 -0.724321 0.574438 0.021768 2 1 0 -1.181381 1.578335 0.091095 3 6 0 0.724266 0.574462 -0.021899 4 1 0 1.181312 1.578424 -0.090436 5 6 0 1.503067 -0.509290 0.017013 6 1 0 2.597959 -0.438901 -0.019084 7 1 0 1.106594 -1.530328 0.089059 8 6 0 -1.503034 -0.509307 -0.017173 9 1 0 -1.106449 -1.530344 -0.088519 10 1 0 -2.597900 -0.439004 0.019631 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7838712 5.8938385 4.5960325 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0099369809 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487926613617E-01 A.U. after 12 cycles Convg = 0.3863D-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 -0.000245445 -0.000153471 0.000186160 2 1 -0.000025866 0.000040447 -0.000017664 3 6 0.000273667 0.000065127 -0.000264293 4 1 0.000017108 -0.000007179 -0.000004418 5 6 0.000009012 0.000010096 0.000084949 6 1 -0.000029285 -0.000005137 0.000018063 7 1 0.000013015 0.000015270 0.000001490 8 6 -0.000001503 -0.000042305 0.000046799 9 1 -0.000024143 0.000043491 -0.000016346 10 1 0.000013440 0.000033660 -0.000034739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273667 RMS 0.000098095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000325736 RMS 0.000064618 Search for a local minimum. Step number 26 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 6 7 8 9 10 11 12 14 15 13 17 16 18 21 20 23 22 25 24 26 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 ITU= 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00016 0.00720 0.02023 0.02583 0.02674 Eigenvalues --- 0.03356 0.04664 0.09334 0.15210 0.15509 Eigenvalues --- 0.16000 0.16039 0.16064 0.20735 0.22180 Eigenvalues --- 0.30070 0.31839 0.33167 0.35025 0.37230 Eigenvalues --- 0.37237 0.45407 0.54788 0.79934 RFO step: Lambda=-1.66084029D-04 EMin=-1.57813884D-04 Mixed 1 eigenvectors in step. Raw Step.Grad= 2.22D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.42D-05. Quartic linear search produced a step of -0.01089. Iteration 1 RMS(Cart)= 0.10987954 RMS(Int)= 0.03577155 Iteration 2 RMS(Cart)= 0.05616072 RMS(Int)= 0.00131166 Iteration 3 RMS(Cart)= 0.00199308 RMS(Int)= 0.00000842 Iteration 4 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000838 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08857 0.00001 0.00000 0.00001 0.00001 2.08858 R2 2.73868 0.00033 0.00000 0.00158 0.00158 2.74026 R3 2.52292 -0.00001 0.00000 0.00109 0.00110 2.52401 R4 2.08858 0.00000 0.00000 -0.00001 -0.00001 2.08857 R5 2.52302 -0.00010 0.00000 0.00038 0.00038 2.52341 R6 2.07444 -0.00003 0.00000 -0.00126 -0.00126 2.07318 R7 2.07431 -0.00002 0.00000 0.00112 0.00112 2.07544 R8 2.07430 -0.00001 0.00000 0.00126 0.00126 2.07557 R9 2.07443 -0.00003 0.00000 -0.00123 -0.00123 2.07319 A1 1.99899 0.00000 0.00000 0.00523 0.00522 2.00422 A2 2.09203 -0.00003 0.00000 0.00394 0.00393 2.09596 A3 2.19216 0.00003 0.00000 -0.00919 -0.00919 2.18297 A4 1.99899 0.00001 0.00000 0.00437 0.00435 2.00334 A5 2.19218 0.00002 0.00000 -0.00891 -0.00894 2.18324 A6 2.09201 -0.00003 0.00000 0.00451 0.00448 2.09650 A7 2.12797 -0.00001 0.00000 0.00234 0.00234 2.13031 A8 2.14870 0.00001 0.00000 -0.00415 -0.00416 2.14455 A9 2.00651 0.00000 0.00000 0.00180 0.00180 2.00830 A10 2.14866 0.00002 0.00000 -0.00418 -0.00419 2.14447 A11 2.12796 -0.00001 0.00000 0.00229 0.00228 2.13024 A12 2.00656 -0.00001 0.00000 0.00188 0.00187 2.00843 D1 -0.10972 0.00003 0.00003 -0.28920 -0.28918 -0.39889 D2 3.02886 0.00000 0.00003 -0.30215 -0.30212 2.72674 D3 3.02962 -0.00003 0.00003 -0.29698 -0.29696 2.73267 D4 -0.11498 -0.00006 0.00003 -0.30993 -0.30990 -0.42488 D5 3.13859 -0.00007 -0.00001 -0.01172 -0.01173 3.12686 D6 -0.00209 0.00001 0.00001 -0.00311 -0.00310 -0.00519 D7 -0.00064 -0.00001 -0.00001 -0.00356 -0.00357 -0.00420 D8 -3.14132 0.00007 0.00001 0.00505 0.00506 -3.13626 D9 -3.14057 0.00002 0.00000 0.00406 0.00406 -3.13651 D10 -0.00143 0.00002 0.00000 -0.00100 -0.00099 -0.00242 D11 -0.00213 -0.00001 0.00000 -0.00953 -0.00954 -0.01167 D12 3.13700 -0.00001 0.00001 -0.01458 -0.01458 3.12242 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.407713 0.001800 NO RMS Displacement 0.162830 0.001200 NO Predicted change in Energy=-5.060747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134173 -0.494697 0.236345 2 1 0 0.045237 -0.079957 1.256942 3 6 0 1.453719 -0.381483 -0.354180 4 1 0 2.086109 0.417212 0.074403 5 6 0 1.928970 -1.162998 -1.327049 6 1 0 2.939447 -1.035766 -1.734885 7 1 0 1.346765 -1.980590 -1.772903 8 6 0 -0.930352 -1.036311 -0.361486 9 1 0 -0.896920 -1.449219 -1.378710 10 1 0 -1.909133 -1.091940 0.130947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105231 0.000000 3 C 1.450082 2.161123 0.000000 4 H 2.160522 2.410547 1.105222 0.000000 5 C 2.472271 3.376157 1.335329 2.117977 0.000000 6 H 3.471032 4.270954 2.131155 2.472419 1.097079 7 H 2.777649 3.806093 2.140410 3.115867 1.098273 8 C 1.335650 2.117946 2.472376 3.376650 3.020609 9 H 2.140717 3.115959 2.777629 3.807042 2.840817 10 H 2.131410 2.472152 3.471149 4.271147 4.106317 6 7 8 9 10 6 H 0.000000 7 H 1.852235 0.000000 8 C 4.106284 2.840602 0.000000 9 H 3.874986 2.339202 1.098342 0.000000 10 H 5.195500 3.874948 1.097087 1.852374 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 -0.720361 0.566849 0.081029 2 1 0 -1.158731 1.549672 0.332873 3 6 0 0.720520 0.566464 -0.082062 4 1 0 1.159015 1.550330 -0.329539 5 6 0 1.509004 -0.501639 0.061301 6 1 0 2.596740 -0.444210 -0.069524 7 1 0 1.123763 -1.496059 0.323831 8 6 0 -1.509133 -0.501638 -0.060879 9 1 0 -1.124065 -1.496156 -0.323575 10 1 0 -2.596897 -0.443791 0.069593 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9043855 5.8325132 4.6176293 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9884062442 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.488338844047E-01 A.U. after 12 cycles Convg = 0.5143D-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 -0.001569148 -0.000599433 -0.000269759 2 1 0.000320058 0.000076384 -0.000304447 3 6 0.000972709 -0.000584637 -0.000462969 4 1 -0.000378666 -0.000025521 -0.000021584 5 6 -0.000883784 0.000240412 0.000583495 6 1 0.000293290 0.000030571 -0.000046354 7 1 0.000016621 0.000356656 0.000019235 8 6 0.001337397 0.000538613 -0.000041820 9 1 0.000108618 -0.000009275 0.000379884 10 1 -0.000217096 -0.000023771 0.000164319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569148 RMS 0.000530715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001409335 RMS 0.000355415 Search for a local minimum. Step number 27 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 19 25 26 27 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 1 1 1 ITU= 1 1 1 0 0 0 0 Eigenvalues --- -0.15799 0.00055 0.00815 0.02033 0.02593 Eigenvalues --- 0.02713 0.03639 0.05099 0.10641 0.15432 Eigenvalues --- 0.15497 0.16001 0.16064 0.16074 0.21398 Eigenvalues --- 0.22419 0.31492 0.31880 0.34820 0.37230 Eigenvalues --- 0.37239 0.45109 0.54843 0.75754 Use linear search instead of GDIIS. RFO step: Lambda=-1.57991103D-01 EMin=-1.57991089D-01 Mixed 1 eigenvectors in step. Raw Step.Grad= 3.01D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.95D-05. Quartic linear search produced a step of -0.62962. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.34192330 RMS(Int)= 0.04448490 Iteration 2 RMS(Cart)= 0.13170009 RMS(Int)= 0.00423027 Iteration 3 RMS(Cart)= 0.00551546 RMS(Int)= 0.00045850 Iteration 4 RMS(Cart)= 0.00001851 RMS(Int)= 0.00045837 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08858 -0.00028 -0.00001 0.01959 0.01958 2.10816 R2 2.74026 -0.00001 -0.00100 0.11080 0.10980 2.85006 R3 2.52401 -0.00141 -0.00069 0.00954 0.00885 2.53286 R4 2.08857 -0.00024 0.00001 0.02142 0.02143 2.11000 R5 2.52341 -0.00098 -0.00024 -0.07110 -0.07134 2.45206 R6 2.07318 0.00029 0.00079 -0.10506 -0.10426 1.96892 R7 2.07544 -0.00028 -0.00071 0.04387 0.04317 2.11860 R8 2.07557 -0.00035 -0.00080 0.05652 0.05572 2.13129 R9 2.07319 0.00027 0.00078 -0.10108 -0.10030 1.97289 A1 2.00422 -0.00029 -0.00329 0.18709 0.18372 2.18794 A2 2.09596 0.00041 -0.00247 0.08289 0.08036 2.17632 A3 2.18297 -0.00012 0.00579 -0.27021 -0.26449 1.91847 A4 2.00334 -0.00020 -0.00274 0.15695 0.15349 2.15682 A5 2.18324 -0.00015 0.00563 -0.26024 -0.25529 1.92795 A6 2.09650 0.00035 -0.00282 0.10230 0.09884 2.19534 A7 2.13031 0.00000 -0.00147 0.07138 0.06886 2.19917 A8 2.14455 -0.00008 0.00262 -0.15927 -0.15771 1.98684 A9 2.00830 0.00008 -0.00113 0.08736 0.08517 2.09348 A10 2.14447 -0.00008 0.00264 -0.15743 -0.15496 1.98951 A11 2.13024 0.00000 -0.00144 0.07812 0.07651 2.20675 A12 2.00843 0.00008 -0.00118 0.07953 0.07818 2.08661 D1 -0.39889 0.00008 0.18207 0.05829 0.24108 -0.15782 D2 2.72674 0.00024 0.19022 -0.01305 0.17713 2.90387 D3 2.73267 0.00007 0.18697 0.03280 0.21982 2.95249 D4 -0.42488 0.00022 0.19512 -0.03854 0.15587 -0.26901 D5 3.12686 0.00014 0.00739 0.01010 0.01782 -3.13850 D6 -0.00519 -0.00004 0.00195 -0.02099 -0.01870 -0.02390 D7 -0.00420 0.00016 0.00225 0.03643 0.03834 0.03413 D8 -3.13626 -0.00002 -0.00319 0.00533 0.00181 -3.13445 D9 -3.13651 -0.00003 -0.00255 0.09636 0.09337 -3.04314 D10 -0.00242 0.00010 0.00062 0.00754 0.00781 0.00539 D11 -0.01167 0.00012 0.00600 0.02170 0.02805 0.01639 D12 3.12242 0.00026 0.00918 -0.06712 -0.05751 3.06492 Item Value Threshold Converged? Maximum Force 0.001409 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 1.348264 0.001800 NO RMS Displacement 0.455772 0.001200 NO Predicted change in Energy=-2.857965D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162640 -0.421480 0.356246 2 1 0 -0.123139 0.001146 1.348345 3 6 0 1.511909 -0.271033 -0.300618 4 1 0 2.313524 0.404978 0.082963 5 6 0 1.627879 -1.098368 -1.293478 6 1 0 2.486913 -1.257088 -1.861314 7 1 0 0.721281 -1.736615 -1.459683 8 6 0 -0.662129 -1.108198 -0.446665 9 1 0 -0.183449 -1.455153 -1.407126 10 1 0 -1.657414 -1.353938 -0.249245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115591 0.000000 3 C 1.508188 2.338064 0.000000 4 H 2.320348 2.775175 1.116562 0.000000 5 C 2.307962 3.354732 1.297576 2.150523 0.000000 6 H 3.319346 4.324053 2.087752 2.563735 1.041907 7 H 2.310683 3.408501 2.028905 3.082436 1.121116 8 C 1.340333 2.177893 2.334228 3.380047 2.441583 9 H 2.073099 3.117221 2.345366 3.451859 1.849627 10 H 2.132767 2.596641 3.349617 4.355743 3.456716 6 7 8 9 10 6 H 0.000000 7 H 1.873155 0.000000 8 C 3.455412 1.826181 0.000000 9 H 2.715944 0.948957 1.127829 0.000000 10 H 4.447875 2.696255 1.044009 1.877101 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 -0.732795 0.682453 0.064965 2 1 0 -1.344042 1.603318 0.216392 3 6 0 0.768534 0.644423 -0.073585 4 1 0 1.401988 1.557476 -0.182122 5 6 0 1.204733 -0.571505 0.048707 6 1 0 2.204454 -0.863669 0.076426 7 1 0 0.395605 -1.327803 0.222565 8 6 0 -1.234382 -0.554224 -0.059665 9 1 0 -0.452211 -1.354026 -0.202923 10 1 0 -2.242332 -0.822184 -0.012874 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6654522 7.9302903 5.5167798 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 72.1355204519 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.145181053442 A.U. after 13 cycles Convg = 0.6754D-08 -V/T = 1.0108 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 0.011462371 0.018602746 0.001006425 2 1 0.011040831 -0.004319976 -0.014547006 3 6 -0.013030282 0.041403839 0.074652433 4 1 -0.016113422 -0.005602278 -0.002253440 5 6 0.039669184 -0.026803616 -0.029696426 6 1 0.030982716 -0.004898932 -0.026379082 7 1 0.064893314 -0.032195714 -0.031566952 8 6 -0.014285190 0.018222437 0.024604724 9 1 -0.079975244 0.004537902 -0.002903435 10 1 -0.034644277 -0.008946407 0.007082760 ------------------------------------------------------------------- Cartesian Forces: Max 0.079975244 RMS 0.030864609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.294093531 RMS 0.099387598 Search for a local minimum. Step number 28 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 6 7 8 9 10 11 12 14 15 13 17 16 18 21 20 23 22 25 24 27 28 26 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 1 1 ITU= 1 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99948. Iteration 1 RMS(Cart)= 0.31022614 RMS(Int)= 0.04403839 Iteration 2 RMS(Cart)= 0.16414974 RMS(Int)= 0.00751204 Iteration 3 RMS(Cart)= 0.01033210 RMS(Int)= 0.00002181 Iteration 4 RMS(Cart)= 0.00003453 RMS(Int)= 0.00000028 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10816 -0.01740 -0.01958 0.00000 -0.01958 2.08858 R2 2.85006 0.09903 -0.11133 0.00000 -0.11133 2.73873 R3 2.53286 0.05500 -0.00994 0.00000 -0.00994 2.52292 R4 2.11000 -0.01573 -0.02141 0.00000 -0.02141 2.08859 R5 2.45206 0.11992 0.07092 0.00000 0.07092 2.52299 R6 1.96892 0.04067 0.10547 0.00000 0.10547 2.07439 R7 2.11860 -0.02947 -0.04427 0.00000 -0.04427 2.07434 R8 2.13129 -0.03287 -0.05696 0.00000 -0.05696 2.07433 R9 1.97289 0.03647 0.10148 0.00000 0.10148 2.07437 A1 2.18794 -0.15364 -0.18884 0.00000 -0.18884 1.99909 A2 2.17632 -0.14095 -0.08424 0.00000 -0.08424 2.09207 A3 1.91847 0.29409 0.27354 0.00000 0.27354 2.19202 A4 2.15682 -0.15007 -0.15775 0.00000 -0.15775 1.99907 A5 1.92795 0.29146 0.26409 0.00000 0.26409 2.19204 A6 2.19534 -0.14190 -0.10327 0.00000 -0.10327 2.09207 A7 2.19917 -0.04499 -0.07116 0.00000 -0.07116 2.12801 A8 1.98684 0.09418 0.16178 0.00000 0.16178 2.14862 A9 2.09348 -0.05052 -0.08692 0.00000 -0.08692 2.00655 A10 1.98951 0.09663 0.15907 0.00000 0.15907 2.14858 A11 2.20675 -0.04799 -0.07875 0.00000 -0.07875 2.12800 A12 2.08661 -0.04800 -0.08001 0.00000 -0.08001 2.00660 D1 -0.15782 -0.01954 0.04807 0.00000 0.04807 -0.10974 D2 2.90387 -0.03060 0.12493 0.00000 0.12493 3.02880 D3 2.95249 -0.03796 0.07710 0.00000 0.07710 3.02958 D4 -0.26901 -0.04903 0.15395 0.00000 0.15395 -0.11506 D5 -3.13850 -0.03636 -0.00609 0.00000 -0.00609 3.13860 D6 -0.02390 -0.00911 0.02179 0.00000 0.02179 -0.00211 D7 0.03413 -0.01773 -0.03475 0.00000 -0.03475 -0.00062 D8 -3.13445 0.00953 -0.00687 0.00000 -0.00687 -3.14132 D9 -3.04314 0.00012 -0.09738 0.00000 -0.09738 -3.14051 D10 0.00539 -0.01848 -0.00682 0.00000 -0.00682 -0.00143 D11 0.01639 -0.01102 -0.01851 0.00000 -0.01851 -0.00212 D12 3.06492 -0.02963 0.07205 0.00000 0.07205 3.13697 Item Value Threshold Converged? Maximum Force 0.294094 0.000450 NO RMS Force 0.099388 0.000300 NO Maximum Displacement 1.234269 0.001800 NO RMS Displacement 0.455032 0.001200 NO Predicted change in Energy=-4.104303D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127355 -0.463574 0.223852 2 1 0 -0.004211 0.094328 1.168821 3 6 0 1.466009 -0.404940 -0.328385 4 1 0 2.153179 0.276750 0.205130 5 6 0 1.900517 -1.092024 -1.387456 6 1 0 2.930978 -1.001969 -1.754911 7 1 0 1.265752 -1.786009 -1.953482 8 6 0 -0.906760 -1.115479 -0.312850 9 1 0 -0.836596 -1.683371 -1.249598 10 1 0 -1.898207 -1.119459 0.158304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105229 0.000000 3 C 1.449275 2.156952 0.000000 4 H 2.156941 2.369876 1.105234 0.000000 5 C 2.476967 3.401466 1.335107 2.115114 0.000000 6 H 3.473568 4.285489 2.130154 2.466142 1.097718 7 H 2.790262 3.859695 2.142053 3.114820 1.097692 8 C 1.335074 2.115083 2.476922 3.401445 3.006016 9 H 2.141999 3.114776 2.790163 3.859671 2.803656 10 H 2.130113 2.466099 3.473522 4.285478 4.101272 6 7 8 9 10 6 H 0.000000 7 H 1.851250 0.000000 8 C 4.101300 2.803764 0.000000 9 H 3.861900 2.219427 1.097689 0.000000 10 H 5.195693 3.861938 1.097711 1.851270 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 -0.724328 0.574508 0.021786 2 1 0 -1.181477 1.578368 0.091151 3 6 0 0.724288 0.574519 -0.021923 4 1 0 1.181428 1.578443 -0.090474 5 6 0 1.502921 -0.509329 0.017022 6 1 0 2.597798 -0.439141 -0.019050 7 1 0 1.106211 -1.530285 0.089119 8 6 0 -1.502900 -0.509340 -0.017187 9 1 0 -1.106091 -1.530304 -0.088570 10 1 0 -2.597751 -0.439229 0.019635 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7813038 5.8946810 4.5964248 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0107008127 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487926535096E-01 A.U. after 12 cycles Convg = 0.9974D-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 -0.000225023 -0.000151919 0.000184224 2 1 -0.000020996 0.000036220 -0.000025509 3 6 0.000244164 0.000087277 -0.000229143 4 1 0.000008146 -0.000010458 -0.000007078 5 6 0.000006308 -0.000009812 0.000067725 6 1 -0.000012700 -0.000004044 0.000010045 7 1 0.000022927 0.000017526 -0.000002258 8 6 0.000013623 -0.000045021 0.000038141 9 1 -0.000033978 0.000046360 -0.000008093 10 1 -0.000002471 0.000033870 -0.000028054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244164 RMS 0.000090340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000312817 RMS 0.000063146 Search for a local minimum. Step number 29 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 6 7 8 9 10 11 12 14 15 13 17 16 18 21 20 23 22 25 24 27 29 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 1 ITU= 1 1 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00055 0.01357 0.02090 0.02680 0.02698 Eigenvalues --- 0.03547 0.04605 0.10071 0.14712 0.15777 Eigenvalues --- 0.15971 0.16003 0.16239 0.21791 0.22142 Eigenvalues --- 0.29571 0.30747 0.31848 0.35585 0.37199 Eigenvalues --- 0.37230 0.40722 0.54139 0.72545 RFO step: Lambda=-3.20871807D-06 EMin= 5.50112044D-04 Quartic linear search produced a step of -0.13456. Iteration 1 RMS(Cart)= 0.01739926 RMS(Int)= 0.00013425 Iteration 2 RMS(Cart)= 0.00021478 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08858 0.00000 0.00000 -0.00020 -0.00020 2.08838 R2 2.73873 0.00031 -0.00001 0.00144 0.00144 2.74017 R3 2.52292 0.00000 0.00000 -0.00032 -0.00032 2.52261 R4 2.08859 0.00000 0.00000 -0.00025 -0.00025 2.08834 R5 2.52299 -0.00006 0.00000 -0.00077 -0.00077 2.52222 R6 2.07439 -0.00002 0.00001 -0.00040 -0.00040 2.07399 R7 2.07434 -0.00002 0.00000 0.00001 0.00001 2.07434 R8 2.07433 -0.00002 0.00000 0.00008 0.00007 2.07440 R9 2.07437 -0.00001 0.00001 -0.00035 -0.00034 2.07403 A1 1.99909 -0.00002 -0.00001 0.00012 0.00011 1.99920 A2 2.09207 -0.00004 -0.00001 0.00095 0.00094 2.09301 A3 2.19202 0.00006 0.00002 -0.00107 -0.00106 2.19096 A4 1.99907 -0.00001 -0.00001 0.00032 0.00031 1.99938 A5 2.19204 0.00006 0.00002 -0.00116 -0.00114 2.19090 A6 2.09207 -0.00004 -0.00001 0.00083 0.00082 2.09289 A7 2.12801 -0.00001 -0.00001 -0.00005 -0.00005 2.12796 A8 2.14862 0.00002 0.00001 0.00019 0.00020 2.14882 A9 2.00655 -0.00001 -0.00001 -0.00014 -0.00015 2.00640 A10 2.14858 0.00003 0.00001 0.00027 0.00028 2.14886 A11 2.12800 -0.00001 -0.00001 -0.00007 -0.00007 2.12793 A12 2.00660 -0.00002 -0.00001 -0.00020 -0.00021 2.00640 D1 -0.10974 0.00002 0.00000 -0.02958 -0.02958 -0.13932 D2 3.02880 0.00000 0.00001 -0.03163 -0.03162 2.99718 D3 3.02958 -0.00003 0.00001 -0.03231 -0.03230 2.99728 D4 -0.11506 -0.00006 0.00001 -0.03436 -0.03434 -0.14940 D5 3.13860 -0.00007 0.00000 -0.00374 -0.00374 3.13486 D6 -0.00211 0.00001 0.00000 -0.00158 -0.00158 -0.00369 D7 -0.00062 -0.00001 0.00000 -0.00088 -0.00088 -0.00150 D8 -3.14132 0.00007 0.00000 0.00128 0.00128 -3.14005 D9 -3.14051 0.00002 -0.00001 0.00241 0.00240 -3.13811 D10 -0.00143 0.00002 0.00000 0.00196 0.00196 0.00053 D11 -0.00212 -0.00001 0.00000 0.00026 0.00026 -0.00187 D12 3.13697 -0.00001 0.00001 -0.00019 -0.00019 3.13678 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.042750 0.001800 NO RMS Displacement 0.017399 0.001200 NO Predicted change in Energy=-1.598587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128621 -0.468487 0.227185 2 1 0 0.002026 0.074605 1.181290 3 6 0 1.464776 -0.400441 -0.331976 4 1 0 2.146211 0.295522 0.190073 5 6 0 1.902035 -1.096923 -1.383234 6 1 0 2.929923 -1.001335 -1.755834 7 1 0 1.272472 -1.805114 -1.937355 8 6 0 -0.907968 -1.110583 -0.316109 9 1 0 -0.842898 -1.660749 -1.263785 10 1 0 -1.897181 -1.122244 0.159171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105121 0.000000 3 C 1.450035 2.157610 0.000000 4 H 2.157720 2.372519 1.105103 0.000000 5 C 2.476566 3.399896 1.334700 2.115140 0.000000 6 H 3.473268 4.284499 2.129578 2.466292 1.097508 7 H 2.789301 3.856595 2.141805 3.114809 1.097695 8 C 1.334906 2.115411 2.476786 3.400200 3.005837 9 H 2.142038 3.115083 2.789624 3.856872 2.804785 10 H 2.129764 2.466610 3.473468 4.284861 4.100450 6 7 8 9 10 6 H 0.000000 7 H 1.850987 0.000000 8 C 4.100507 2.804484 0.000000 9 H 3.861492 2.224709 1.097727 0.000000 10 H 5.194497 3.861144 1.097528 1.851027 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 0.724361 0.574299 -0.028472 2 1 0 1.180254 1.577157 -0.116386 3 6 0 -0.724550 0.574173 0.028626 4 1 0 -1.180788 1.576841 0.116699 5 6 0 -1.502671 -0.509058 -0.021979 6 1 0 -2.597082 -0.440073 0.023077 7 1 0 -1.106211 -1.528547 -0.113607 8 6 0 1.502846 -0.508937 0.021849 9 1 0 1.106714 -1.528444 0.115067 10 1 0 2.597193 -0.439794 -0.024993 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7817207 5.8933987 4.5985192 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0118100432 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487904252449E-01 A.U. after 14 cycles Convg = 0.2671D-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 0.000395193 0.000079582 -0.000120164 2 1 -0.000000279 -0.000023796 0.000030455 3 6 -0.000474905 0.000162503 0.000404207 4 1 0.000008986 0.000021001 0.000034366 5 6 0.000111654 -0.000229554 -0.000291269 6 1 0.000134686 0.000027213 -0.000086340 7 1 -0.000001252 -0.000017478 0.000026374 8 6 -0.000075579 -0.000028388 -0.000083243 9 1 0.000026948 0.000009042 0.000037941 10 1 -0.000125453 -0.000000126 0.000047674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474905 RMS 0.000163963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000471646 RMS 0.000110189 Search for a local minimum. Step number 30 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 7 8 9 10 11 12 14 13 16 18 21 20 23 22 25 24 27 26 29 30 DE= -2.23D-06 DEPred=-1.60D-06 R= 1.39D+00 SS= 1.41D+00 RLast= 6.43D-02 DXNew= 6.0000D-01 1.9289D-01 Trust test= 1.39D+00 RLast= 6.43D-02 DXMaxT set to 3.57D-01 ITU= 1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 ITU= 1 1 1 1 1 1 0 0 0 0 Eigenvalues --- -2.03574 0.00017 0.01638 0.02058 0.02313 Eigenvalues --- 0.02573 0.02701 0.06206 0.12198 0.15251 Eigenvalues --- 0.15859 0.16000 0.16049 0.16233 0.21973 Eigenvalues --- 0.29010 0.31829 0.32276 0.35898 0.37227 Eigenvalues --- 0.37253 0.50065 0.59118 0.77833 Use linear search instead of GDIIS. RFO step: Lambda=-2.03573571D+00 EMin=-2.03573569D+00 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.26D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.32D-05. Quartic linear search produced a step of 0.54076. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.34954772 RMS(Int)= 0.03812304 Iteration 2 RMS(Cart)= 0.12794264 RMS(Int)= 0.00439971 Iteration 3 RMS(Cart)= 0.00725300 RMS(Int)= 0.00036132 Iteration 4 RMS(Cart)= 0.00001134 RMS(Int)= 0.00036128 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08838 0.00001 -0.00011 0.07627 0.07616 2.16454 R2 2.74017 -0.00024 0.00078 0.23247 0.23325 2.97342 R3 2.52261 0.00014 -0.00017 0.04880 0.04863 2.57124 R4 2.08834 0.00004 -0.00013 0.08852 0.08839 2.17673 R5 2.52222 0.00047 -0.00042 0.12528 0.12487 2.64708 R6 2.07399 0.00016 -0.00021 0.04254 0.04232 2.11631 R7 2.07434 0.00000 0.00000 -0.02574 -0.02574 2.04861 R8 2.07440 -0.00004 0.00004 -0.03437 -0.03433 2.04007 R9 2.07403 0.00013 -0.00019 0.03525 0.03506 2.10909 A1 1.99920 -0.00005 0.00006 -0.10497 -0.10504 1.89416 A2 2.09301 -0.00006 0.00051 -0.17244 -0.17204 1.92097 A3 2.19096 0.00011 -0.00057 0.27755 0.27686 2.46782 A4 1.99938 -0.00009 0.00017 -0.10741 -0.10725 1.89214 A5 2.19090 0.00013 -0.00062 0.27585 0.27523 2.46613 A6 2.09289 -0.00004 0.00045 -0.16842 -0.16797 1.92492 A7 2.12796 0.00003 -0.00003 -0.03892 -0.03898 2.08898 A8 2.14882 -0.00003 0.00011 0.08704 0.08712 2.23594 A9 2.00640 0.00000 -0.00008 -0.04816 -0.04827 1.95813 A10 2.14886 -0.00004 0.00015 0.08525 0.08435 2.23321 A11 2.12793 0.00003 -0.00004 -0.04985 -0.05094 2.07699 A12 2.00640 0.00001 -0.00011 -0.03519 -0.03636 1.97004 D1 -0.13932 -0.00002 -0.01600 -0.02879 -0.04518 -0.18450 D2 2.99718 -0.00002 -0.01710 -0.02258 -0.03995 2.95723 D3 2.99728 -0.00002 -0.01747 0.00412 -0.01308 2.98420 D4 -0.14940 -0.00002 -0.01857 0.01032 -0.00785 -0.15726 D5 3.13486 0.00002 -0.00202 0.05416 0.05177 -3.09655 D6 -0.00369 0.00001 -0.00085 -0.03896 -0.04011 -0.04380 D7 -0.00150 0.00002 -0.00048 0.01935 0.01917 0.01767 D8 -3.14005 0.00001 0.00069 -0.07376 -0.07271 3.07043 D9 -3.13811 -0.00003 0.00130 -0.01237 -0.01101 3.13407 D10 0.00053 -0.00002 0.00106 -0.02794 -0.02682 -0.02628 D11 -0.00187 -0.00003 0.00014 -0.00560 -0.00552 -0.00739 D12 3.13678 -0.00002 -0.00010 -0.02117 -0.02133 3.11544 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 1.329918 0.001800 NO RMS Displacement 0.461214 0.001200 NO Predicted change in Energy=-3.663481D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005358 -0.572267 0.080763 2 1 0 -0.017938 -0.006925 1.076869 3 6 0 1.457741 -0.534830 -0.496937 4 1 0 2.075683 0.211791 0.125575 5 6 0 2.250110 -1.100129 -1.504291 6 1 0 3.321862 -0.791530 -1.605771 7 1 0 1.968451 -1.848614 -2.236177 8 6 0 -1.243805 -1.065616 -0.191631 9 1 0 -1.546660 -1.672967 -1.031185 10 1 0 -2.062070 -0.914661 0.552209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.145425 0.000000 3 C 1.573467 2.221076 0.000000 4 H 2.224296 2.309989 1.151875 0.000000 5 C 2.806808 3.605762 1.400776 2.099528 0.000000 6 H 3.736692 4.355046 2.184115 2.357365 1.119904 7 H 3.300484 4.279466 2.238707 3.136023 1.084076 8 C 1.360640 2.057344 2.770071 3.570909 3.732520 9 H 2.196265 3.091372 3.256870 4.244029 3.868777 10 H 2.137652 2.297330 3.692431 4.309514 4.781055 6 7 8 9 10 6 H 0.000000 7 H 1.829361 0.000000 8 C 4.787508 3.887395 0.000000 9 H 4.980923 3.720062 1.079559 0.000000 10 H 5.801617 4.989234 1.116083 1.829702 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 -0.798847 0.423252 0.015394 2 1 0 -1.169674 1.499693 0.140927 3 6 0 0.774084 0.437582 -0.023087 4 1 0 1.125788 1.530517 -0.115891 5 6 0 1.876500 -0.425681 0.017303 6 1 0 2.912630 -0.005591 -0.047064 7 1 0 1.877912 -1.504593 0.122978 8 6 0 -1.855752 -0.432613 -0.026863 9 1 0 -1.835521 -1.509572 -0.098961 10 1 0 -2.887049 -0.025691 0.101528 --------------------------------------------------------------------- Rotational constants (GHZ): 27.8202434 4.0405221 3.5326390 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 67.3210120924 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.945049375155E-01 A.U. after 14 cycles Convg = 0.6921D-08 -V/T = 1.0072 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 0.035221521 -0.003017870 -0.009929429 2 1 0.009396502 -0.007541938 -0.019317351 3 6 -0.006372461 -0.011992918 -0.018588306 4 1 -0.019703798 -0.015441767 -0.010429523 5 6 -0.050325073 0.033213556 0.061998093 6 1 -0.014714354 -0.001272090 0.005283786 7 1 -0.009113924 -0.002964689 -0.000769112 8 6 0.045366232 0.010376569 0.010062624 9 1 0.002241523 -0.003348283 -0.010971480 10 1 0.008003832 0.001989431 -0.007339303 ------------------------------------------------------------------- Cartesian Forces: Max 0.061998093 RMS 0.021193982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.106928819 RMS 0.030552509 Search for a local minimum. Step number 31 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 7 8 9 10 11 12 14 13 16 18 21 20 23 22 25 24 27 26 29 31 30 ITU= 0 1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 1 1 1 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99896. Iteration 1 RMS(Cart)= 0.33948255 RMS(Int)= 0.03773813 Iteration 2 RMS(Cart)= 0.13153922 RMS(Int)= 0.00320699 Iteration 3 RMS(Cart)= 0.00427105 RMS(Int)= 0.00000442 Iteration 4 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000037 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16454 -0.02062 -0.07609 0.00000 -0.07609 2.08845 R2 2.97342 -0.10693 -0.23301 0.00000 -0.23301 2.74041 R3 2.57124 -0.05224 -0.04858 0.00000 -0.04858 2.52266 R4 2.17673 -0.02622 -0.08829 0.00000 -0.08829 2.08843 R5 2.64708 -0.10147 -0.12474 0.00000 -0.12474 2.52235 R6 2.11631 -0.01491 -0.04228 0.00000 -0.04228 2.07403 R7 2.04861 0.00493 0.02571 0.00000 0.02571 2.07432 R8 2.04007 0.00979 0.03430 0.00000 0.03430 2.07437 R9 2.10909 -0.01049 -0.03503 0.00000 -0.03503 2.07406 A1 1.89416 0.00836 0.10493 0.00000 0.10493 1.99909 A2 1.92097 0.02913 0.17187 0.00000 0.17187 2.09284 A3 2.46782 -0.03749 -0.27658 0.00000 -0.27658 2.19125 A4 1.89214 0.01115 0.10713 0.00000 0.10713 1.99927 A5 2.46613 -0.03740 -0.27495 0.00000 -0.27495 2.19118 A6 1.92492 0.02625 0.16780 0.00000 0.16780 2.09272 A7 2.08898 -0.00126 0.03894 0.00000 0.03894 2.12792 A8 2.23594 -0.00777 -0.08703 0.00000 -0.08703 2.14891 A9 1.95813 0.00903 0.04822 0.00000 0.04822 2.00635 A10 2.23321 -0.00677 -0.08426 0.00000 -0.08426 2.14895 A11 2.07699 0.00176 0.05089 0.00000 0.05089 2.12788 A12 1.97004 0.00528 0.03632 0.00000 0.03632 2.00636 D1 -0.18450 0.00071 0.04513 0.00000 0.04513 -0.13937 D2 2.95723 0.00068 0.03991 0.00000 0.03991 2.99713 D3 2.98420 -0.00037 0.01307 0.00000 0.01307 2.99727 D4 -0.15726 -0.00040 0.00784 0.00000 0.00784 -0.14941 D5 -3.09655 -0.00224 -0.05172 0.00000 -0.05172 3.13491 D6 -0.04380 0.00217 0.04007 0.00000 0.04007 -0.00373 D7 0.01767 -0.00137 -0.01915 0.00000 -0.01915 -0.00148 D8 3.07043 0.00304 0.07263 0.00000 0.07263 -3.14012 D9 3.13407 0.00031 0.01100 0.00000 0.01100 -3.13812 D10 -0.02628 0.00070 0.02679 0.00000 0.02679 0.00050 D11 -0.00739 0.00028 0.00552 0.00000 0.00552 -0.00187 D12 3.11544 0.00068 0.02131 0.00000 0.02131 3.13676 Item Value Threshold Converged? Maximum Force 0.106929 0.000450 NO RMS Force 0.030553 0.000300 NO Maximum Displacement 1.327363 0.001800 NO RMS Displacement 0.460722 0.001200 NO Predicted change in Energy=-5.711387D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128785 -0.468420 0.227182 2 1 0 0.002725 0.074572 1.181462 3 6 0 1.465074 -0.401142 -0.332085 4 1 0 2.146940 0.294317 0.190174 5 6 0 1.902176 -1.097564 -1.383535 6 1 0 2.930198 -1.002334 -1.755928 7 1 0 1.272442 -1.805309 -1.938003 8 6 0 -0.908506 -1.109603 -0.315917 9 1 0 -0.844250 -1.659710 -1.263660 10 1 0 -1.897569 -1.120556 0.159736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105162 0.000000 3 C 1.450163 2.157683 0.000000 4 H 2.157797 2.372466 1.105151 0.000000 5 C 2.476922 3.400151 1.334769 2.115136 0.000000 6 H 3.473572 4.284634 2.129636 2.466194 1.097531 7 H 2.789847 3.857097 2.141906 3.114854 1.097680 8 C 1.334932 2.115362 2.477107 3.400422 3.006640 9 H 2.142097 3.115081 2.790126 3.857340 2.805929 10 H 2.129774 2.466449 3.473731 4.284955 4.101252 6 7 8 9 10 6 H 0.000000 7 H 1.850966 0.000000 8 C 4.101315 2.805656 0.000000 9 H 3.862762 2.226280 1.097708 0.000000 10 H 5.195293 3.862430 1.097548 1.851006 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 0.724441 0.574168 -0.028460 2 1 0 1.180258 1.577103 -0.116411 3 6 0 -0.724598 0.574067 0.028620 4 1 0 -1.180729 1.576837 0.116694 5 6 0 -1.503086 -0.508987 -0.021972 6 1 0 -2.597495 -0.439627 0.023105 7 1 0 -1.107032 -1.528617 -0.113614 8 6 0 1.503235 -0.508880 0.021853 9 1 0 1.107474 -1.528513 0.115050 10 1 0 2.597575 -0.439389 -0.025070 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7862912 5.8907359 4.5971210 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0084134966 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487903736201E-01 A.U. after 14 cycles Convg = 0.3219D-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 0.000470882 0.000066731 -0.000167004 2 1 0.000011585 -0.000032345 0.000008101 3 6 -0.000536734 0.000122726 0.000376186 4 1 -0.000015781 0.000003071 0.000023881 5 6 0.000056525 -0.000176220 -0.000199536 6 1 0.000120003 0.000028905 -0.000076606 7 1 -0.000016394 -0.000016040 0.000032128 8 6 -0.000014934 -0.000009240 -0.000067214 9 1 0.000039632 0.000008373 0.000027681 10 1 -0.000114783 0.000004040 0.000042382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536734 RMS 0.000165303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000423496 RMS 0.000102831 Search for a local minimum. Step number 32 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 7 8 9 10 11 12 14 13 16 18 21 20 23 22 25 24 27 26 29 32 ITU= 0 0 1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 1 1 1 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.52466 0.00017 0.00702 0.02061 0.02108 Eigenvalues --- 0.02283 0.02716 0.07518 0.10978 0.15426 Eigenvalues --- 0.15918 0.16001 0.16093 0.16932 0.21977 Eigenvalues --- 0.30182 0.31835 0.34746 0.36280 0.37227 Eigenvalues --- 0.37256 0.52727 0.58181 0.73835 RFO step: Lambda=-5.24664057D-01 EMin=-5.24664038D-01 Mixed 1 eigenvectors in step. Raw Step.Grad= 6.06D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.09D-07. Quartic linear search produced a step of -0.15127. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.33535669 RMS(Int)= 0.03280711 Iteration 2 RMS(Cart)= 0.08583409 RMS(Int)= 0.00268777 Iteration 3 RMS(Cart)= 0.00403801 RMS(Int)= 0.00121728 Iteration 4 RMS(Cart)= 0.00000476 RMS(Int)= 0.00121727 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08845 -0.00001 -0.00001 0.12714 0.12713 2.21558 R2 2.74041 -0.00042 -0.00004 0.11129 0.11125 2.85166 R3 2.52266 0.00007 -0.00001 0.02242 0.02241 2.54506 R4 2.08843 0.00000 -0.00001 0.14044 0.14043 2.22886 R5 2.52235 0.00033 -0.00002 0.14195 0.14193 2.66428 R6 2.07403 0.00014 -0.00001 0.10819 0.10819 2.18222 R7 2.07432 0.00000 0.00000 -0.05568 -0.05568 2.01863 R8 2.07437 -0.00003 0.00001 -0.07377 -0.07377 2.00060 R9 2.07406 0.00012 -0.00001 0.09760 0.09759 2.17166 A1 1.99909 -0.00002 0.00002 -0.07400 -0.07479 1.92430 A2 2.09284 -0.00001 0.00003 -0.16593 -0.16660 1.92624 A3 2.19125 0.00003 -0.00004 0.24026 0.23946 2.43071 A4 1.99927 -0.00005 0.00002 -0.07281 -0.07284 1.92644 A5 2.19118 0.00005 -0.00004 0.23340 0.23332 2.42450 A6 2.09272 0.00000 0.00003 -0.16051 -0.16052 1.93219 A7 2.12792 0.00004 0.00001 -0.05228 -0.05227 2.07565 A8 2.14891 -0.00005 -0.00001 0.11135 0.11134 2.26025 A9 2.00635 0.00001 0.00001 -0.05907 -0.05907 1.94729 A10 2.14895 -0.00006 -0.00001 0.10613 0.10255 2.25149 A11 2.12788 0.00004 0.00001 -0.07215 -0.07573 2.05215 A12 2.00636 0.00002 0.00001 -0.03358 -0.03719 1.96916 D1 -0.13937 -0.00002 0.00001 -0.06014 -0.06134 -0.20071 D2 2.99713 -0.00002 0.00001 -0.04286 -0.04362 2.95351 D3 2.99727 -0.00002 0.00000 0.01997 0.02074 3.01801 D4 -0.14941 -0.00002 0.00000 0.03725 0.03846 -0.11095 D5 3.13491 0.00001 -0.00001 0.11163 0.11040 -3.03787 D6 -0.00373 0.00001 0.00001 -0.05842 -0.05920 -0.06293 D7 -0.00148 0.00001 0.00000 0.02724 0.02802 0.02654 D8 -3.14012 0.00001 0.00001 -0.14282 -0.14158 3.00148 D9 -3.13812 -0.00003 0.00000 -0.04237 -0.04214 3.10292 D10 0.00050 -0.00002 0.00000 -0.04092 -0.04070 -0.04019 D11 -0.00187 -0.00003 0.00000 -0.02392 -0.02414 -0.02601 D12 3.13676 -0.00002 0.00000 -0.02248 -0.02270 3.11406 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 1.156198 0.001800 NO RMS Displacement 0.403755 0.001200 NO Predicted change in Energy=-9.422320D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018460 -0.540914 0.072431 2 1 0 -0.029913 0.011942 1.105203 3 6 0 1.428470 -0.521686 -0.464869 4 1 0 2.096025 0.223150 0.160208 5 6 0 2.180665 -1.119201 -1.496823 6 1 0 3.287086 -0.816063 -1.628958 7 1 0 1.884276 -1.848338 -2.219040 8 6 0 -1.185779 -1.056764 -0.239901 9 1 0 -1.453176 -1.679640 -1.053112 10 1 0 -2.028098 -0.948234 0.534285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.172437 0.000000 3 C 1.509036 2.208340 0.000000 4 H 2.215350 2.336073 1.179463 0.000000 5 C 2.733515 3.596760 1.409876 2.134203 0.000000 6 H 3.695180 4.377638 2.212740 2.387406 1.154781 7 H 3.231326 4.263256 2.246081 3.161759 1.068216 8 C 1.346790 2.070619 2.677913 3.545209 3.593981 9 H 2.174685 3.089571 3.160818 4.205898 3.703481 10 H 2.137198 2.289241 3.623273 4.303540 4.676357 6 7 8 9 10 6 H 0.000000 7 H 1.838930 0.000000 8 C 4.689770 3.737488 0.000000 9 H 4.852571 3.539270 1.058673 0.000000 10 H 5.740058 4.868024 1.149192 1.839924 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 -0.774327 0.438609 0.000945 2 1 0 -1.196741 1.521944 0.151146 3 6 0 0.734381 0.464078 -0.017536 4 1 0 1.125427 1.573916 -0.097998 5 6 0 1.813050 -0.442973 0.020981 6 1 0 2.890187 -0.033356 -0.053242 7 1 0 1.803063 -1.507104 0.113764 8 6 0 -1.780469 -0.455941 -0.035127 9 1 0 -1.731314 -1.512822 -0.072196 10 1 0 -2.846429 -0.065220 0.142951 --------------------------------------------------------------------- Rotational constants (GHZ): 26.2267049 4.3249343 3.7178975 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 67.7225982433 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.883914812048E-01 A.U. after 14 cycles Convg = 0.5982D-08 -V/T = 1.0067 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 0.028846620 0.003533445 0.012797584 2 1 0.009204461 -0.011720012 -0.030777646 3 6 0.025712087 -0.009112767 -0.032072291 4 1 -0.026405398 -0.023923827 -0.018414034 5 6 -0.026186153 0.054045327 0.073907861 6 1 -0.032602304 -0.006613847 0.008470968 7 1 -0.013141278 -0.009722175 -0.006751657 8 6 0.018095999 0.012363292 0.037456527 9 1 -0.002239849 -0.010507849 -0.023567428 10 1 0.018715814 0.001658413 -0.021049885 ------------------------------------------------------------------- Cartesian Forces: Max 0.073907861 RMS 0.025475268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.109712357 RMS 0.029069492 Search for a local minimum. Step number 33 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 7 8 9 10 11 12 14 13 16 18 21 20 23 22 25 24 27 26 29 33 32 ITU= 0 0 0 1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 1 1 1 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99955. Iteration 1 RMS(Cart)= 0.33306333 RMS(Int)= 0.03507412 Iteration 2 RMS(Cart)= 0.08474243 RMS(Int)= 0.00144922 Iteration 3 RMS(Cart)= 0.00224913 RMS(Int)= 0.00000240 Iteration 4 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000055 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21558 -0.03302 -0.12707 0.00000 -0.12707 2.08851 R2 2.85166 -0.07675 -0.11120 0.00000 -0.11120 2.74046 R3 2.54506 -0.03060 -0.02240 0.00000 -0.02240 2.52267 R4 2.22886 -0.03981 -0.14036 0.00000 -0.14036 2.08850 R5 2.66428 -0.10971 -0.14187 0.00000 -0.14187 2.52241 R6 2.18222 -0.03394 -0.10814 0.00000 -0.10814 2.07408 R7 2.01863 0.01485 0.05566 0.00000 0.05566 2.07429 R8 2.00060 0.02485 0.07373 0.00000 0.07373 2.07433 R9 2.17166 -0.02774 -0.09755 0.00000 -0.09755 2.07411 A1 1.92430 0.00631 0.07476 0.00000 0.07476 1.99906 A2 1.92624 0.02525 0.16652 0.00000 0.16652 2.09276 A3 2.43071 -0.03151 -0.23935 0.00000 -0.23935 2.19136 A4 1.92644 0.01040 0.07280 0.00000 0.07280 1.99924 A5 2.42450 -0.03163 -0.23321 0.00000 -0.23321 2.19129 A6 1.93219 0.02123 0.16045 0.00000 0.16045 2.09265 A7 2.07565 -0.00082 0.05225 0.00000 0.05225 2.12789 A8 2.26025 -0.00926 -0.11129 0.00000 -0.11129 2.14896 A9 1.94729 0.01008 0.05904 0.00000 0.05904 2.00633 A10 2.25149 -0.00710 -0.10250 0.00000 -0.10250 2.14899 A11 2.05215 0.00446 0.07569 0.00000 0.07569 2.12785 A12 1.96916 0.00363 0.03718 0.00000 0.03718 2.00634 D1 -0.20071 0.00173 0.06132 0.00000 0.06132 -0.13940 D2 2.95351 0.00138 0.04360 0.00000 0.04360 2.99711 D3 3.01801 -0.00093 -0.02073 0.00000 -0.02073 2.99728 D4 -0.11095 -0.00129 -0.03844 0.00000 -0.03844 -0.14940 D5 -3.03787 -0.00471 -0.11035 0.00000 -0.11035 3.13497 D6 -0.06293 0.00365 0.05917 0.00000 0.05917 -0.00375 D7 0.02654 -0.00259 -0.02800 0.00000 -0.02800 -0.00147 D8 3.00148 0.00578 0.14152 0.00000 0.14152 -3.14019 D9 3.10292 0.00127 0.04213 0.00000 0.04213 -3.13814 D10 -0.04019 0.00072 0.04068 0.00000 0.04068 0.00048 D11 -0.02601 0.00096 0.02413 0.00000 0.02413 -0.00188 D12 3.11406 0.00042 0.02269 0.00000 0.02269 3.13675 Item Value Threshold Converged? Maximum Force 0.109712 0.000450 NO RMS Force 0.029069 0.000300 NO Maximum Displacement 1.156972 0.001800 NO RMS Displacement 0.403568 0.001200 NO Predicted change in Energy=-3.544594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129038 -0.468428 0.227310 2 1 0 0.003422 0.074390 1.181783 3 6 0 1.465276 -0.401576 -0.332199 4 1 0 2.147525 0.293501 0.190140 5 6 0 1.902025 -1.097880 -1.383916 6 1 0 2.930065 -1.002882 -1.756395 7 1 0 1.272032 -1.805259 -1.938530 8 6 0 -0.908708 -1.109014 -0.315636 9 1 0 -0.845021 -1.658971 -1.263485 10 1 0 -1.897638 -1.119629 0.160353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105193 0.000000 3 C 1.450190 2.157708 0.000000 4 H 2.157825 2.372455 1.105185 0.000000 5 C 2.477043 3.400254 1.334802 2.115151 0.000000 6 H 3.473684 4.284700 2.129674 2.466167 1.097557 7 H 2.790057 3.857306 2.141954 3.114886 1.097667 8 C 1.334938 2.115347 2.477205 3.400503 3.006920 9 H 2.142114 3.115082 2.790306 3.857526 2.806348 10 H 2.129780 2.466381 3.473816 4.284993 4.101547 6 7 8 9 10 6 H 0.000000 7 H 1.850960 0.000000 8 C 4.101613 2.806095 0.000000 9 H 3.863248 2.226882 1.097691 0.000000 10 H 5.195602 3.862928 1.097571 1.851002 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 0.724465 0.574115 -0.028448 2 1 0 1.180273 1.577086 -0.116424 3 6 0 -0.724602 0.574030 0.028613 4 1 0 -1.180702 1.576852 0.116681 5 6 0 -1.503235 -0.508961 -0.021969 6 1 0 -2.597660 -0.439446 0.023120 7 1 0 -1.107355 -1.528644 -0.113610 8 6 0 1.503366 -0.508863 0.021858 9 1 0 1.107758 -1.528539 0.115029 10 1 0 2.597718 -0.439235 -0.025121 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7879191 5.8898098 4.5966352 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0071785231 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487903653034E-01 A.U. after 14 cycles Convg = 0.3432D-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 0.000489054 0.000067164 -0.000167122 2 1 0.000016901 -0.000039044 -0.000008270 3 6 -0.000534858 0.000109677 0.000354220 4 1 -0.000030791 -0.000010024 0.000014982 5 6 0.000047584 -0.000146109 -0.000159244 6 1 0.000104043 0.000028543 -0.000068448 7 1 -0.000025375 -0.000017978 0.000032840 8 6 -0.000008924 -0.000004559 -0.000051542 9 1 0.000044668 0.000005849 0.000017614 10 1 -0.000102304 0.000006480 0.000034970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534858 RMS 0.000161504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000473790 RMS 0.000102114 Search for a local minimum. Step number 34 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 7 8 9 10 11 12 14 13 16 18 21 20 23 22 25 24 27 26 29 33 34 ITU= 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= -1 0 0 0 1 1 1 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00266 0.01905 0.02116 0.02374 Eigenvalues --- 0.02774 0.07379 0.10806 0.14264 0.15498 Eigenvalues --- 0.15934 0.16006 0.16130 0.17818 0.22006 Eigenvalues --- 0.31812 0.33756 0.35215 0.37090 0.37234 Eigenvalues --- 0.37575 0.54277 0.70134 0.83837 RFO step: Lambda=-6.11640460D-06 EMin= 1.70404296D-04 Quartic linear search produced a step of -0.12035. Iteration 1 RMS(Cart)= 0.04687887 RMS(Int)= 0.00097249 Iteration 2 RMS(Cart)= 0.00155332 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08851 -0.00003 -0.00001 -0.00024 -0.00024 2.08827 R2 2.74046 -0.00047 -0.00001 0.00152 0.00151 2.74198 R3 2.52267 0.00005 0.00000 0.00032 0.00032 2.52299 R4 2.08850 -0.00002 -0.00001 -0.00034 -0.00035 2.08815 R5 2.52241 0.00027 -0.00001 0.00080 0.00080 2.52321 R6 2.07408 0.00012 -0.00001 0.00037 0.00037 2.07445 R7 2.07429 0.00001 0.00000 -0.00005 -0.00004 2.07425 R8 2.07433 -0.00002 0.00000 -0.00011 -0.00011 2.07422 R9 2.07411 0.00011 -0.00001 0.00036 0.00036 2.07446 A1 1.99906 -0.00001 0.00000 0.00036 0.00036 1.99941 A2 2.09276 0.00000 0.00001 0.00204 0.00204 2.09480 A3 2.19136 0.00000 -0.00001 -0.00242 -0.00244 2.18892 A4 1.99924 -0.00004 0.00000 0.00037 0.00037 1.99961 A5 2.19129 0.00002 -0.00001 -0.00246 -0.00247 2.18882 A6 2.09265 0.00002 0.00001 0.00206 0.00206 2.09471 A7 2.12789 0.00004 0.00000 0.00022 0.00022 2.12811 A8 2.14896 -0.00006 -0.00001 0.00039 0.00037 2.14934 A9 2.00633 0.00002 0.00000 -0.00062 -0.00062 2.00570 A10 2.14899 -0.00006 -0.00001 0.00044 0.00043 2.14942 A11 2.12785 0.00004 0.00000 0.00007 0.00008 2.12792 A12 2.00634 0.00003 0.00000 -0.00052 -0.00052 2.00583 D1 -0.13940 -0.00002 0.00000 -0.07926 -0.07926 -0.21865 D2 2.99711 -0.00002 0.00000 -0.08555 -0.08555 2.91157 D3 2.99728 -0.00002 0.00000 -0.08582 -0.08582 2.91146 D4 -0.14940 -0.00002 0.00000 -0.09211 -0.09211 -0.24150 D5 3.13497 0.00001 -0.00001 -0.00534 -0.00535 3.12961 D6 -0.00375 0.00001 0.00000 -0.00240 -0.00240 -0.00615 D7 -0.00147 0.00001 0.00000 0.00155 0.00155 0.00008 D8 -3.14019 0.00001 0.00001 0.00449 0.00450 -3.13569 D9 -3.13814 -0.00003 0.00000 0.00587 0.00587 -3.13227 D10 0.00048 -0.00002 0.00000 -0.00043 -0.00043 0.00006 D11 -0.00188 -0.00003 0.00000 -0.00074 -0.00074 -0.00262 D12 3.13675 -0.00002 0.00000 -0.00704 -0.00704 3.12971 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.114297 0.001800 NO RMS Displacement 0.046897 0.001200 NO Predicted change in Energy=-3.139632D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132718 -0.481907 0.235194 2 1 0 0.021651 0.019368 1.213740 3 6 0 1.460645 -0.389774 -0.342299 4 1 0 2.126228 0.341777 0.150508 5 6 0 1.907255 -1.110003 -1.374110 6 1 0 2.928824 -0.999480 -1.760426 7 1 0 1.294574 -1.857734 -1.894055 8 6 0 -0.913378 -1.094643 -0.324048 9 1 0 -0.863722 -1.598487 -1.297943 10 1 0 -1.896779 -1.124865 0.162865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105063 0.000000 3 C 1.450991 2.158555 0.000000 4 H 2.158636 2.379844 1.105001 0.000000 5 C 2.476559 3.395283 1.335224 2.116618 0.000000 6 H 3.473987 4.281982 2.130347 2.468765 1.097752 7 H 2.788640 3.847368 2.142530 3.116045 1.097644 8 C 1.335108 2.116623 2.476521 3.395248 3.009790 9 H 2.142465 3.116071 2.788714 3.847394 2.814735 10 H 2.130138 2.468599 3.473880 4.282030 4.102826 6 7 8 9 10 6 H 0.000000 7 H 1.850737 0.000000 8 C 4.103018 2.814655 0.000000 9 H 3.867313 2.254064 1.097632 0.000000 10 H 5.196269 3.866879 1.097759 1.850806 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 0.724018 0.572632 -0.046517 2 1 0 1.175356 1.571705 -0.185485 3 6 0 -0.723981 0.572703 0.046618 4 1 0 -1.175397 1.571686 0.185483 5 6 0 -1.504504 -0.507593 -0.034430 6 1 0 -2.597977 -0.440404 0.035294 7 1 0 -1.112013 -1.521865 -0.182842 8 6 0 1.504491 -0.507541 0.034731 9 1 0 1.112110 -1.521816 0.183330 10 1 0 2.597772 -0.440512 -0.038195 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7967595 5.8761056 4.5999174 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9962587608 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487894799747E-01 A.U. after 11 cycles Convg = 0.4441D-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 0.000575427 0.000234695 -0.000907758 2 1 0.000027055 -0.000154422 0.000022730 3 6 -0.000751273 -0.000718592 0.000158918 4 1 -0.000043767 0.000069217 -0.000087084 5 6 0.000138539 0.000090215 0.000544601 6 1 -0.000065013 0.000172847 -0.000086119 7 1 -0.000201173 0.000120416 0.000040674 8 6 0.000075741 0.000244626 0.000265028 9 1 0.000210207 -0.000018851 0.000000961 10 1 0.000034256 -0.000040152 0.000048051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907758 RMS 0.000314281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001088566 RMS 0.000257396 Search for a local minimum. Step number 35 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 7 8 9 10 11 12 14 13 16 18 20 22 25 24 27 26 29 30 32 34 35 DE= -8.85D-07 DEPred=-3.14D-06 R= 2.82D-01 Trust test= 2.82D-01 RLast= 1.72D-01 DXMaxT set to 3.57D-01 ITU= 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00015 0.00647 0.01915 0.02098 0.02778 Eigenvalues --- 0.03258 0.05331 0.09393 0.11481 0.15346 Eigenvalues --- 0.15953 0.16000 0.16128 0.16621 0.22003 Eigenvalues --- 0.30561 0.31871 0.33373 0.36144 0.37230 Eigenvalues --- 0.37254 0.41994 0.59996 0.82814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 RFO step: Lambda=-3.27144817D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.48910 0.51090 Iteration 1 RMS(Cart)= 0.00195124 RMS(Int)= 0.00000473 Iteration 2 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08827 -0.00005 0.00013 0.00020 0.00032 2.08859 R2 2.74198 -0.00109 -0.00077 -0.00017 -0.00095 2.74103 R3 2.52299 -0.00047 -0.00017 -0.00055 -0.00071 2.52227 R4 2.08815 -0.00002 0.00018 0.00032 0.00050 2.08865 R5 2.52321 -0.00064 -0.00041 -0.00069 -0.00110 2.52211 R6 2.07445 -0.00001 -0.00019 -0.00010 -0.00029 2.07416 R7 2.07425 0.00001 0.00002 0.00008 0.00010 2.07434 R8 2.07422 0.00002 0.00006 0.00007 0.00013 2.07436 R9 2.07446 -0.00001 -0.00018 -0.00012 -0.00030 2.07417 A1 1.99941 0.00005 -0.00018 0.00008 -0.00010 1.99932 A2 2.09480 0.00001 -0.00104 -0.00037 -0.00142 2.09338 A3 2.18892 -0.00006 0.00125 0.00030 0.00155 2.19046 A4 1.99961 0.00004 -0.00019 -0.00015 -0.00033 1.99928 A5 2.18882 -0.00006 0.00126 0.00032 0.00158 2.19040 A6 2.09471 0.00002 -0.00105 -0.00018 -0.00124 2.09347 A7 2.12811 0.00007 -0.00011 0.00040 0.00028 2.12839 A8 2.14934 -0.00025 -0.00019 -0.00120 -0.00140 2.14794 A9 2.00570 0.00017 0.00032 0.00084 0.00115 2.00685 A10 2.14942 -0.00025 -0.00022 -0.00124 -0.00146 2.14796 A11 2.12792 0.00010 -0.00004 0.00047 0.00043 2.12835 A12 2.00583 0.00016 0.00026 0.00076 0.00102 2.00685 D1 -0.21865 -0.00014 0.04049 -0.04654 -0.00604 -0.22470 D2 2.91157 0.00000 0.04371 -0.04792 -0.00421 2.90735 D3 2.91146 -0.00001 0.04385 -0.04554 -0.00170 2.90976 D4 -0.24150 0.00013 0.04706 -0.04693 0.00013 -0.24137 D5 3.12961 0.00013 0.00273 -0.00114 0.00159 3.13120 D6 -0.00615 0.00001 0.00122 0.00197 0.00319 -0.00296 D7 0.00008 -0.00001 -0.00079 -0.00219 -0.00298 -0.00290 D8 -3.13569 -0.00012 -0.00230 0.00092 -0.00138 -3.13706 D9 -3.13227 -0.00024 -0.00300 -0.00294 -0.00594 -3.13821 D10 0.00006 0.00004 0.00022 0.00259 0.00280 0.00286 D11 -0.00262 -0.00010 0.00038 -0.00439 -0.00401 -0.00664 D12 3.12971 0.00018 0.00360 0.00114 0.00473 3.13444 Item Value Threshold Converged? Maximum Force 0.001089 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.004090 0.001800 NO RMS Displacement 0.001950 0.001200 NO Predicted change in Energy=-3.513666D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132442 -0.481807 0.233774 2 1 0 0.022035 0.017403 1.213642 3 6 0 1.460399 -0.391132 -0.342620 4 1 0 2.125246 0.342364 0.148881 5 6 0 1.909145 -1.111722 -1.372497 6 1 0 2.929430 -0.997316 -1.760640 7 1 0 1.295815 -1.858152 -1.893654 8 6 0 -0.914344 -1.094268 -0.323575 9 1 0 -0.864930 -1.597327 -1.297966 10 1 0 -1.897222 -1.123792 0.164081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105234 0.000000 3 C 1.450490 2.158181 0.000000 4 H 2.158178 2.379666 1.105265 0.000000 5 C 2.476605 3.394735 1.334642 2.115574 0.000000 6 H 3.473698 4.281233 2.129858 2.467331 1.097600 7 H 2.788138 3.846494 2.141248 3.114831 1.097696 8 C 1.334730 2.115574 2.476725 3.395030 3.012081 9 H 2.141346 3.114841 2.788323 3.846676 2.817243 10 H 2.129914 2.467276 3.473781 4.281365 4.104833 6 7 8 9 10 6 H 0.000000 7 H 1.851332 0.000000 8 C 4.104772 2.816642 0.000000 9 H 3.869270 2.256478 1.097701 0.000000 10 H 5.197800 3.868985 1.097602 1.851336 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 0.723721 0.571822 -0.045816 2 1 0 1.174780 1.570762 -0.187969 3 6 0 -0.723837 0.571723 0.046379 4 1 0 -1.175067 1.570755 0.187569 5 6 0 -1.505601 -0.506878 -0.035680 6 1 0 -2.598552 -0.439060 0.039053 7 1 0 -1.112959 -1.521443 -0.182060 8 6 0 1.505658 -0.506880 0.034689 9 1 0 1.113487 -1.521077 0.184868 10 1 0 2.598663 -0.438661 -0.038899 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8408059 5.8701563 4.5986055 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9989076956 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487871899250E-01 A.U. after 9 cycles Convg = 0.5065D-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 0.000635767 0.000117214 -0.000031558 2 1 0.000075048 -0.000017518 -0.000056532 3 6 -0.000479244 0.000082711 0.000618474 4 1 -0.000108114 -0.000017672 -0.000015410 5 6 -0.000142894 0.000016494 -0.000402528 6 1 0.000088898 -0.000052263 0.000017666 7 1 -0.000027771 -0.000085854 0.000082979 8 6 -0.000082285 0.000111126 -0.000291700 9 1 0.000082704 -0.000081414 0.000018363 10 1 -0.000042111 -0.000072823 0.000060245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635767 RMS 0.000215774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000735818 RMS 0.000175418 Search for a local minimum. Step number 36 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 7 8 9 10 11 12 14 13 16 19 18 20 22 25 24 27 26 29 30 32 34 35 36 DE= -2.29D-06 DEPred=-3.51D-06 R= 6.52D-01 SS= 1.41D+00 RLast= 1.34D-02 DXNew= 6.0000D-01 4.0339D-02 Trust test= 6.52D-01 RLast= 1.34D-02 DXMaxT set to 3.57D-01 ITU= 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00020 0.00888 0.01816 0.02049 0.02635 Eigenvalues --- 0.04080 0.05338 0.07957 0.14432 0.15788 Eigenvalues --- 0.15945 0.16002 0.16170 0.16883 0.21986 Eigenvalues --- 0.26182 0.31821 0.32503 0.36175 0.37231 Eigenvalues --- 0.37277 0.49785 0.61193 0.75370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 RFO step: Lambda=-1.64690091D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59381 0.18692 0.21927 Iteration 1 RMS(Cart)= 0.00239235 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08859 -0.00007 -0.00008 -0.00006 -0.00014 2.08845 R2 2.74103 -0.00074 0.00005 -0.00092 -0.00087 2.74016 R3 2.52227 0.00014 0.00022 0.00022 0.00044 2.52272 R4 2.08865 -0.00008 -0.00013 -0.00006 -0.00019 2.08846 R5 2.52211 0.00027 0.00027 0.00022 0.00049 2.52260 R6 2.07416 0.00007 0.00004 -0.00002 0.00001 2.07418 R7 2.07434 0.00003 -0.00003 0.00017 0.00014 2.07449 R8 2.07436 0.00002 -0.00003 0.00017 0.00014 2.07450 R9 2.07417 0.00007 0.00004 -0.00003 0.00001 2.07418 A1 1.99932 0.00008 -0.00004 0.00088 0.00084 2.00015 A2 2.09338 0.00022 0.00013 0.00042 0.00055 2.09393 A3 2.19046 -0.00030 -0.00009 -0.00130 -0.00139 2.18907 A4 1.99928 0.00008 0.00005 0.00071 0.00076 2.00004 A5 2.19040 -0.00029 -0.00010 -0.00122 -0.00132 2.18908 A6 2.09347 0.00021 0.00005 0.00051 0.00056 2.09403 A7 2.12839 0.00005 -0.00016 0.00046 0.00030 2.12869 A8 2.14794 -0.00008 0.00049 -0.00089 -0.00040 2.14754 A9 2.00685 0.00003 -0.00033 0.00043 0.00010 2.00695 A10 2.14796 -0.00009 0.00050 -0.00093 -0.00043 2.14753 A11 2.12835 0.00005 -0.00019 0.00050 0.00030 2.12865 A12 2.00685 0.00004 -0.00030 0.00044 0.00014 2.00699 D1 -0.22470 -0.00002 0.01983 -0.01879 0.00105 -0.22365 D2 2.90735 0.00003 0.02047 -0.01835 0.00212 2.90947 D3 2.90976 -0.00002 0.01951 -0.01874 0.00076 2.91053 D4 -0.24137 0.00003 0.02014 -0.01831 0.00183 -0.23954 D5 3.13120 0.00009 0.00053 0.00092 0.00145 3.13265 D6 -0.00296 -0.00007 -0.00077 -0.00028 -0.00105 -0.00401 D7 -0.00290 0.00008 0.00087 0.00087 0.00174 -0.00116 D8 -3.13706 -0.00007 -0.00043 -0.00033 -0.00075 -3.13782 D9 -3.13821 0.00004 0.00113 -0.00099 0.00014 -3.13808 D10 0.00286 -0.00011 -0.00105 -0.00197 -0.00302 -0.00015 D11 -0.00664 0.00009 0.00179 -0.00053 0.00126 -0.00538 D12 3.13444 -0.00007 -0.00038 -0.00152 -0.00190 3.13254 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.007147 0.001800 NO RMS Displacement 0.002393 0.001200 NO Predicted change in Energy=-1.603352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132941 -0.481052 0.234514 2 1 0 0.021505 0.018300 1.214109 3 6 0 1.460569 -0.390683 -0.341525 4 1 0 2.126247 0.342003 0.149836 5 6 0 1.907253 -1.111062 -1.372780 6 1 0 2.927367 -0.998284 -1.761867 7 1 0 1.292703 -1.857812 -1.892197 8 6 0 -0.912981 -1.094046 -0.324429 9 1 0 -0.861148 -1.598192 -1.298220 10 1 0 -1.896440 -1.124921 0.161985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105159 0.000000 3 C 1.450029 2.158280 0.000000 4 H 2.158207 2.380631 1.105165 0.000000 5 C 2.475578 3.394628 1.334901 2.116061 0.000000 6 H 3.473022 4.281812 2.130269 2.468354 1.097607 7 H 2.786290 3.845111 2.141315 3.115105 1.097771 8 C 1.334965 2.116053 2.475632 3.394712 3.008828 9 H 2.141375 3.115111 2.786344 3.845224 2.811921 10 H 2.130309 2.468285 3.473059 4.281825 4.101680 6 7 8 9 10 6 H 0.000000 7 H 1.851459 0.000000 8 C 4.101667 2.811810 0.000000 9 H 3.863639 2.249285 1.097778 0.000000 10 H 5.194840 3.863602 1.097608 1.851489 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 -0.723541 0.572631 0.045701 2 1 0 -1.175545 1.571180 0.187014 3 6 0 0.723591 0.572581 -0.045906 4 1 0 1.175595 1.571232 -0.186540 5 6 0 1.503991 -0.507405 0.035125 6 1 0 2.597110 -0.441284 -0.038757 7 1 0 1.109619 -1.521211 0.182676 8 6 0 -1.504022 -0.507406 -0.034930 9 1 0 -1.109739 -1.521175 -0.183019 10 1 0 -2.597152 -0.441148 0.038691 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8064491 5.8807487 4.6032423 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0073790052 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487854834098E-01 A.U. after 14 cycles Convg = 0.2557D-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 0.000050499 -0.000009541 -0.000042652 2 1 0.000055579 -0.000009563 -0.000052659 3 6 -0.000074026 -0.000023087 0.000146467 4 1 -0.000075096 -0.000005625 -0.000018004 5 6 -0.000039382 -0.000009380 -0.000071051 6 1 0.000044504 0.000000246 -0.000000414 7 1 0.000002695 0.000012981 0.000024515 8 6 0.000042827 0.000056450 -0.000051429 9 1 0.000018216 0.000002680 0.000033916 10 1 -0.000025816 -0.000015161 0.000031311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146467 RMS 0.000046315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000163308 RMS 0.000041855 Search for a local minimum. Step number 37 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 7 8 9 10 11 12 14 13 16 18 20 22 25 24 27 26 29 30 32 34 35 36 37 DE= -1.71D-06 DEPred=-1.60D-06 R= 1.06D+00 SS= 1.41D+00 RLast= 6.17D-03 DXNew= 6.0000D-01 1.8508D-02 Trust test= 1.06D+00 RLast= 6.17D-03 DXMaxT set to 3.57D-01 ITU= 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00019 0.01107 0.01914 0.02239 0.02648 Eigenvalues --- 0.04012 0.05014 0.09562 0.14567 0.15766 Eigenvalues --- 0.15945 0.16000 0.16076 0.16300 0.21973 Eigenvalues --- 0.26993 0.31754 0.32475 0.36321 0.37230 Eigenvalues --- 0.37279 0.46782 0.55910 0.71233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 RFO step: Lambda=-1.26375155D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18714 -0.04580 -0.03250 -0.10883 Iteration 1 RMS(Cart)= 0.00609649 RMS(Int)= 0.00001637 Iteration 2 RMS(Cart)= 0.00002216 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08845 -0.00006 -0.00001 0.00000 -0.00001 2.08844 R2 2.74016 -0.00016 -0.00013 -0.00033 -0.00047 2.73969 R3 2.52272 -0.00005 0.00002 -0.00017 -0.00015 2.52257 R4 2.08846 -0.00006 0.00000 -0.00001 -0.00001 2.08845 R5 2.52260 0.00004 0.00002 0.00011 0.00013 2.52273 R6 2.07418 0.00004 0.00000 0.00038 0.00038 2.07456 R7 2.07449 -0.00002 0.00004 -0.00020 -0.00017 2.07432 R8 2.07450 -0.00003 0.00003 -0.00025 -0.00021 2.07429 R9 2.07418 0.00004 0.00000 0.00037 0.00037 2.07455 A1 2.00015 -0.00007 0.00018 -0.00070 -0.00051 1.99964 A2 2.09393 0.00004 0.00012 0.00017 0.00029 2.09422 A3 2.18907 0.00003 -0.00031 0.00053 0.00022 2.18930 A4 2.00004 -0.00006 0.00014 -0.00049 -0.00035 1.99969 A5 2.18908 0.00003 -0.00029 0.00049 0.00020 2.18928 A6 2.09403 0.00003 0.00015 0.00001 0.00016 2.09420 A7 2.12869 0.00000 0.00012 -0.00019 -0.00007 2.12861 A8 2.14754 -0.00002 -0.00023 0.00034 0.00010 2.14764 A9 2.00695 0.00002 0.00011 -0.00015 -0.00003 2.00692 A10 2.14753 -0.00002 -0.00024 0.00033 0.00009 2.14762 A11 2.12865 0.00000 0.00013 -0.00019 -0.00007 2.12859 A12 2.00699 0.00002 0.00011 -0.00014 -0.00002 2.00697 D1 -0.22365 -0.00001 -0.00928 -0.00274 -0.01202 -0.23568 D2 2.90947 0.00001 -0.00951 -0.00073 -0.01024 2.89923 D3 2.91053 -0.00002 -0.00944 -0.00298 -0.01242 2.89811 D4 -0.23954 0.00001 -0.00966 -0.00097 -0.01063 -0.25017 D5 3.13265 0.00001 -0.00009 0.00061 0.00052 3.13317 D6 -0.00401 -0.00002 -0.00001 -0.00074 -0.00075 -0.00476 D7 -0.00116 0.00002 0.00007 0.00086 0.00094 -0.00022 D8 -3.13782 -0.00002 0.00015 -0.00049 -0.00033 -3.13815 D9 -3.13808 0.00000 -0.00018 -0.00048 -0.00066 -3.13873 D10 -0.00015 -0.00002 -0.00021 -0.00159 -0.00181 -0.00196 D11 -0.00538 0.00002 -0.00041 0.00163 0.00122 -0.00416 D12 3.13254 0.00001 -0.00045 0.00052 0.00007 3.13261 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.014093 0.001800 NO RMS Displacement 0.006098 0.001200 NO Predicted change in Energy=-2.482386D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133385 -0.482990 0.235093 2 1 0 0.024400 0.010981 1.217681 3 6 0 1.459894 -0.390126 -0.342505 4 1 0 2.122634 0.348025 0.144618 5 6 0 1.908319 -1.112636 -1.371603 6 1 0 2.927695 -0.997073 -1.762380 7 1 0 1.296706 -1.864591 -1.886771 8 6 0 -0.914029 -1.091698 -0.325545 9 1 0 -0.864309 -1.590734 -1.301947 10 1 0 -1.896679 -1.124906 0.162785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105154 0.000000 3 C 1.449782 2.157709 0.000000 4 H 2.157749 2.380682 1.105161 0.000000 5 C 2.475544 3.393532 1.334971 2.116220 0.000000 6 H 3.473088 4.280894 2.130462 2.468613 1.097810 7 H 2.786474 3.843716 2.141362 3.115183 1.097682 8 C 1.334885 2.116152 2.475479 3.393402 3.010037 9 H 2.141257 3.115095 2.786379 3.843588 2.814410 10 H 2.130363 2.468520 3.473010 4.280739 4.102744 6 7 8 9 10 6 H 0.000000 7 H 1.851536 0.000000 8 C 4.102717 2.814629 0.000000 9 H 3.865712 2.255439 1.097665 0.000000 10 H 5.195881 3.865943 1.097802 1.851545 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 -0.723354 0.572069 0.047886 2 1 0 -1.174200 1.570188 0.195739 3 6 0 0.723279 0.572160 -0.047617 4 1 0 1.174011 1.570242 -0.196121 5 6 0 1.504601 -0.507007 0.036544 6 1 0 2.597633 -0.440572 -0.041272 7 1 0 1.111505 -1.520069 0.191738 8 6 0 -1.504543 -0.507048 -0.036774 9 1 0 -1.111247 -1.520184 -0.190857 10 1 0 -2.597604 -0.440640 0.040541 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8198950 5.8767204 4.6031822 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0057235535 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487855581849E-01 A.U. after 10 cycles Convg = 0.2564D-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 -0.000056852 -0.000010366 0.000107898 2 1 0.000003692 -0.000000731 -0.000029738 3 6 0.000114121 0.000059437 -0.000173529 4 1 -0.000016994 -0.000044948 0.000005738 5 6 0.000093412 0.000027437 0.000062440 6 1 -0.000084382 -0.000003835 0.000045477 7 1 -0.000054459 0.000002212 -0.000000562 8 6 -0.000103230 -0.000056097 0.000075606 9 1 0.000030507 0.000005131 -0.000051437 10 1 0.000074184 0.000021761 -0.000041893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173529 RMS 0.000063586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000111988 RMS 0.000045001 Search for a local minimum. Step number 38 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 7 8 9 10 11 12 14 13 16 19 18 20 22 25 24 27 26 29 30 32 34 35 36 37 38 DE= 7.48D-08 DEPred=-2.48D-07 R=-3.01D-01 Trust test=-3.01D-01 RLast= 2.29D-02 DXMaxT set to 1.78D-01 ITU= -1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00014 0.01727 0.01974 0.02356 0.02629 Eigenvalues --- 0.04277 0.04651 0.08673 0.13046 0.15566 Eigenvalues --- 0.15946 0.16003 0.16043 0.16887 0.21974 Eigenvalues --- 0.28175 0.31803 0.33062 0.36281 0.37230 Eigenvalues --- 0.37294 0.43808 0.56175 0.69690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.65889998D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.39076 0.73458 -0.06903 -0.02422 -0.03209 Iteration 1 RMS(Cart)= 0.00136690 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08844 -0.00003 0.00000 -0.00024 -0.00024 2.08820 R2 2.73969 0.00007 0.00017 0.00004 0.00022 2.73991 R3 2.52257 0.00002 0.00012 -0.00011 0.00001 2.52258 R4 2.08845 -0.00004 0.00000 -0.00026 -0.00026 2.08819 R5 2.52273 -0.00011 -0.00006 -0.00012 -0.00018 2.52255 R6 2.07456 -0.00009 -0.00024 -0.00012 -0.00036 2.07420 R7 2.07432 0.00003 0.00012 -0.00001 0.00012 2.07444 R8 2.07429 0.00004 0.00015 -0.00001 0.00015 2.07443 R9 2.07455 -0.00009 -0.00023 -0.00012 -0.00035 2.07420 A1 1.99964 0.00003 0.00042 -0.00033 0.00010 1.99974 A2 2.09422 0.00004 -0.00012 0.00039 0.00027 2.09449 A3 2.18930 -0.00007 -0.00030 -0.00006 -0.00036 2.18893 A4 1.99969 0.00003 0.00030 -0.00027 0.00003 1.99972 A5 2.18928 -0.00007 -0.00027 -0.00006 -0.00034 2.18894 A6 2.09420 0.00004 -0.00003 0.00034 0.00030 2.09450 A7 2.12861 0.00001 0.00010 0.00006 0.00016 2.12877 A8 2.14764 -0.00005 -0.00018 -0.00031 -0.00049 2.14715 A9 2.00692 0.00004 0.00008 0.00026 0.00033 2.00725 A10 2.14762 -0.00004 -0.00018 -0.00031 -0.00048 2.14714 A11 2.12859 0.00002 0.00010 0.00008 0.00018 2.12877 A12 2.00697 0.00003 0.00007 0.00023 0.00030 2.00727 D1 -0.23568 0.00002 0.00457 -0.00175 0.00282 -0.23285 D2 2.89923 -0.00001 0.00352 -0.00209 0.00143 2.90066 D3 2.89811 0.00002 0.00481 -0.00205 0.00276 2.90087 D4 -0.25017 -0.00001 0.00376 -0.00239 0.00136 -0.24880 D5 3.13317 -0.00002 -0.00022 -0.00028 -0.00050 3.13268 D6 -0.00476 0.00001 0.00043 -0.00038 0.00004 -0.00471 D7 -0.00022 -0.00001 -0.00047 0.00004 -0.00043 -0.00065 D8 -3.13815 0.00002 0.00018 -0.00006 0.00011 -3.13804 D9 -3.13873 0.00002 0.00027 0.00064 0.00091 -3.13782 D10 -0.00196 0.00003 0.00087 0.00046 0.00133 -0.00064 D11 -0.00416 -0.00001 -0.00083 0.00027 -0.00056 -0.00472 D12 3.13261 0.00000 -0.00024 0.00010 -0.00014 3.13247 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003349 0.001800 NO RMS Displacement 0.001367 0.001200 NO Predicted change in Energy=-2.517605D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133352 -0.482523 0.235124 2 1 0 0.024001 0.012375 1.217061 3 6 0 1.459990 -0.389806 -0.342485 4 1 0 2.123281 0.346994 0.145619 5 6 0 1.907836 -1.112332 -1.371700 6 1 0 2.927235 -0.997901 -1.762211 7 1 0 1.294934 -1.863035 -1.887293 8 6 0 -0.913540 -1.092264 -0.325385 9 1 0 -0.862762 -1.591741 -1.301593 10 1 0 -1.896309 -1.125514 0.162287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105026 0.000000 3 C 1.449896 2.157776 0.000000 4 H 2.157760 2.380532 1.105022 0.000000 5 C 2.475345 3.393446 1.334875 2.116201 0.000000 6 H 3.472858 4.280827 2.130307 2.468785 1.097619 7 H 2.785630 3.843103 2.141046 3.114983 1.097744 8 C 1.334892 2.116211 2.475356 3.393463 3.009210 9 H 2.141053 3.114989 2.785627 3.843120 2.812644 10 H 2.130320 2.468791 3.472867 4.280848 4.101806 6 7 8 9 10 6 H 0.000000 7 H 1.851623 0.000000 8 C 4.101820 2.812650 0.000000 9 H 3.863792 2.252176 1.097743 0.000000 10 H 5.194858 3.863773 1.097617 1.851630 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 -0.723381 0.572320 0.047537 2 1 0 -1.174308 1.570428 0.194259 3 6 0 0.723391 0.572306 -0.047581 4 1 0 1.174328 1.570432 -0.194125 5 6 0 1.504159 -0.507159 0.036380 6 1 0 2.597118 -0.441252 -0.040195 7 1 0 1.109965 -1.520125 0.189846 8 6 0 -1.504171 -0.507152 -0.036390 9 1 0 -1.109976 -1.520120 -0.189838 10 1 0 -2.597115 -0.441255 0.040379 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8134197 5.8795260 4.6042939 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0091700583 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487853693162E-01 A.U. after 9 cycles Convg = 0.3562D-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 0.000001235 0.000010350 -0.000004829 2 1 -0.000005110 0.000017882 0.000035895 3 6 -0.000007223 -0.000000398 0.000034632 4 1 0.000025748 0.000033935 0.000013064 5 6 -0.000002407 -0.000036867 -0.000038299 6 1 0.000022123 0.000003540 -0.000010862 7 1 0.000004115 -0.000002123 -0.000010700 8 6 -0.000004254 -0.000026139 -0.000023086 9 1 -0.000010856 -0.000002443 -0.000004238 10 1 -0.000023371 0.000002263 0.000008423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038299 RMS 0.000018788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000073337 RMS 0.000021942 Search for a local minimum. Step number 39 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 7 8 9 10 11 12 14 13 16 19 18 20 22 25 24 27 26 29 30 32 34 35 36 37 38 39 DE= -1.89D-07 DEPred=-2.52D-07 R= 7.50D-01 Trust test= 7.50D-01 RLast= 4.95D-03 DXMaxT set to 1.78D-01 ITU= 0 -1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 -1 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00025 0.01692 0.02025 0.02339 0.02605 Eigenvalues --- 0.04244 0.04814 0.10847 0.12397 0.15675 Eigenvalues --- 0.15944 0.16004 0.16119 0.18119 0.21986 Eigenvalues --- 0.30429 0.31808 0.32804 0.36187 0.37230 Eigenvalues --- 0.37287 0.44333 0.56700 0.78762 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-2.07179874D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.53065 0.18561 0.30054 -0.01541 -0.00138 Iteration 1 RMS(Cart)= 0.00318281 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08820 0.00004 0.00011 -0.00002 0.00010 2.08829 R2 2.73991 0.00004 0.00002 -0.00003 -0.00002 2.73989 R3 2.52258 0.00005 0.00004 0.00001 0.00005 2.52263 R4 2.08819 0.00004 0.00012 -0.00002 0.00010 2.08829 R5 2.52255 0.00007 0.00005 0.00003 0.00008 2.52263 R6 2.07420 0.00002 0.00006 0.00002 0.00008 2.07428 R7 2.07444 0.00000 0.00000 -0.00002 -0.00002 2.07441 R8 2.07443 0.00000 -0.00001 -0.00002 -0.00002 2.07441 R9 2.07420 0.00002 0.00006 0.00003 0.00009 2.07428 A1 1.99974 -0.00001 0.00011 -0.00020 -0.00009 1.99965 A2 2.09449 -0.00001 -0.00020 0.00005 -0.00015 2.09434 A3 2.18893 0.00001 0.00009 0.00015 0.00024 2.18917 A4 1.99972 0.00000 0.00010 -0.00016 -0.00006 1.99966 A5 2.18894 0.00001 0.00008 0.00015 0.00023 2.18917 A6 2.09450 -0.00001 -0.00018 0.00002 -0.00016 2.09434 A7 2.12877 -0.00001 -0.00005 -0.00005 -0.00010 2.12867 A8 2.14715 0.00001 0.00019 0.00001 0.00021 2.14735 A9 2.00725 -0.00001 -0.00014 0.00004 -0.00010 2.00715 A10 2.14714 0.00001 0.00019 0.00002 0.00021 2.14735 A11 2.12877 -0.00001 -0.00006 -0.00004 -0.00011 2.12867 A12 2.00727 -0.00001 -0.00013 0.00002 -0.00011 2.00716 D1 -0.23285 0.00000 0.00210 0.00342 0.00551 -0.22734 D2 2.90066 0.00000 0.00226 0.00370 0.00597 2.90663 D3 2.90087 0.00000 0.00224 0.00349 0.00572 2.90660 D4 -0.24880 0.00000 0.00241 0.00377 0.00618 -0.24263 D5 3.13268 0.00000 0.00011 0.00010 0.00021 3.13289 D6 -0.00471 0.00000 0.00018 -0.00001 0.00017 -0.00454 D7 -0.00065 0.00000 -0.00004 0.00003 -0.00001 -0.00066 D8 -3.13804 0.00000 0.00003 -0.00008 -0.00005 -3.13809 D9 -3.13782 -0.00001 -0.00025 -0.00002 -0.00027 -3.13809 D10 -0.00064 0.00000 -0.00016 0.00005 -0.00010 -0.00074 D11 -0.00472 0.00000 -0.00007 0.00027 0.00021 -0.00451 D12 3.13247 0.00001 0.00002 0.00035 0.00037 3.13284 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008025 0.001800 NO RMS Displacement 0.003183 0.001200 NO Predicted change in Energy=-3.598569D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133087 -0.481680 0.234660 2 1 0 0.022730 0.016201 1.215034 3 6 0 1.460338 -0.390606 -0.341782 4 1 0 2.124817 0.343831 0.148383 5 6 0 1.907529 -1.111509 -1.372475 6 1 0 2.927493 -0.998036 -1.761912 7 1 0 1.293662 -1.859677 -1.890573 8 6 0 -0.913298 -1.093297 -0.324810 9 1 0 -0.861854 -1.595988 -1.299319 10 1 0 -1.896487 -1.124988 0.162219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105078 0.000000 3 C 1.449888 2.157750 0.000000 4 H 2.157753 2.379886 1.105075 0.000000 5 C 2.475522 3.394024 1.334919 2.116184 0.000000 6 H 3.472985 4.281184 2.130325 2.468627 1.097663 7 H 2.786114 3.844345 2.141193 3.115061 1.097731 8 C 1.334918 2.116189 2.475522 3.394023 3.009153 9 H 2.141187 3.115062 2.786108 3.844339 2.812393 10 H 2.130321 2.468628 3.472983 4.281181 4.101952 6 7 8 9 10 6 H 0.000000 7 H 1.851589 0.000000 8 C 4.101952 2.812406 0.000000 9 H 3.864025 2.250637 1.097730 0.000000 10 H 5.195112 3.864037 1.097662 1.851594 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 -0.723461 0.572436 0.046366 2 1 0 -1.174756 1.570955 0.189507 3 6 0 0.723459 0.572439 -0.046358 4 1 0 1.174755 1.570953 -0.189511 5 6 0 1.504157 -0.507291 0.035503 6 1 0 2.597258 -0.441026 -0.039353 7 1 0 1.109974 -1.520804 0.185253 8 6 0 -1.504157 -0.507293 -0.035515 9 1 0 -1.109963 -1.520807 -0.185212 10 1 0 -2.597257 -0.441025 0.039340 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8113491 5.8799309 4.6034815 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0081556341 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487853417701E-01 A.U. after 9 cycles Convg = 0.6559D-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 0.000000366 -0.000004079 0.000000840 2 1 -0.000005468 0.000004433 0.000009397 3 6 -0.000002106 0.000001122 -0.000008013 4 1 0.000010360 0.000006658 0.000003752 5 6 0.000009066 -0.000001269 -0.000005169 6 1 -0.000000855 -0.000000274 0.000001897 7 1 -0.000003296 -0.000002786 -0.000000975 8 6 -0.000008638 -0.000006162 0.000005715 9 1 0.000000064 0.000000111 -0.000005921 10 1 0.000000507 0.000002246 -0.000001524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010360 RMS 0.000004877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015655 RMS 0.000004935 Search for a local minimum. Step number 40 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 7 8 9 10 11 12 14 13 16 19 18 20 22 25 24 27 26 29 30 32 34 35 36 37 38 39 40 DE= -2.75D-08 DEPred=-3.60D-08 R= 7.65D-01 Trust test= 7.65D-01 RLast= 1.17D-02 DXMaxT set to 1.78D-01 ITU= 0 0 -1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 1 1 1 1 Eigenvalues --- 0.00039 0.01585 0.02000 0.02247 0.02593 Eigenvalues --- 0.04289 0.04734 0.10382 0.12649 0.15659 Eigenvalues --- 0.15944 0.16004 0.16094 0.17875 0.21986 Eigenvalues --- 0.30823 0.31805 0.32802 0.36311 0.37230 Eigenvalues --- 0.37277 0.44571 0.55755 0.74981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.37734664D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.64660 0.19893 0.06197 0.09216 0.00034 Iteration 1 RMS(Cart)= 0.00092724 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08829 0.00001 0.00000 0.00003 0.00003 2.08832 R2 2.73989 0.00002 0.00002 0.00002 0.00004 2.73993 R3 2.52263 0.00001 -0.00001 0.00002 0.00001 2.52264 R4 2.08829 0.00001 0.00001 0.00003 0.00003 2.08832 R5 2.52263 0.00001 -0.00001 0.00002 0.00000 2.52263 R6 2.07428 0.00000 -0.00001 0.00000 -0.00001 2.07427 R7 2.07441 0.00000 0.00001 0.00001 0.00002 2.07443 R8 2.07441 0.00001 0.00001 0.00001 0.00002 2.07443 R9 2.07428 0.00000 -0.00001 0.00000 -0.00001 2.07427 A1 1.99965 0.00000 0.00006 -0.00002 0.00005 1.99970 A2 2.09434 0.00000 -0.00002 0.00003 0.00001 2.09436 A3 2.18917 0.00000 -0.00005 -0.00002 -0.00006 2.18911 A4 1.99966 0.00000 0.00005 -0.00001 0.00004 1.99970 A5 2.18917 0.00000 -0.00005 -0.00001 -0.00006 2.18911 A6 2.09434 0.00000 0.00000 0.00002 0.00002 2.09436 A7 2.12867 0.00000 0.00002 0.00000 0.00002 2.12869 A8 2.14735 0.00000 -0.00001 -0.00004 -0.00005 2.14731 A9 2.00715 0.00000 -0.00001 0.00004 0.00003 2.00718 A10 2.14735 0.00000 -0.00001 -0.00004 -0.00005 2.14730 A11 2.12867 0.00000 0.00001 0.00001 0.00002 2.12869 A12 2.00716 0.00000 -0.00001 0.00003 0.00002 2.00718 D1 -0.22734 0.00000 -0.00127 -0.00035 -0.00162 -0.22896 D2 2.90663 0.00000 -0.00138 -0.00030 -0.00168 2.90494 D3 2.90660 0.00000 -0.00130 -0.00042 -0.00172 2.90487 D4 -0.24263 0.00000 -0.00141 -0.00037 -0.00178 -0.24441 D5 3.13289 0.00000 -0.00005 -0.00007 -0.00012 3.13277 D6 -0.00454 0.00000 0.00000 -0.00001 0.00000 -0.00454 D7 -0.00066 0.00000 -0.00002 0.00001 -0.00001 -0.00067 D8 -3.13809 0.00000 0.00003 0.00007 0.00010 -3.13799 D9 -3.13809 0.00000 0.00002 0.00004 0.00005 -3.13804 D10 -0.00074 0.00000 0.00000 0.00001 0.00001 -0.00073 D11 -0.00451 0.00000 -0.00010 0.00009 -0.00001 -0.00452 D12 3.13284 0.00000 -0.00012 0.00006 -0.00006 3.13278 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002303 0.001800 NO RMS Displacement 0.000927 0.001200 YES Predicted change in Energy=-3.948960D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133164 -0.481952 0.234815 2 1 0 0.023062 0.015096 1.215658 3 6 0 1.460253 -0.390394 -0.341974 4 1 0 2.124407 0.344784 0.147561 5 6 0 1.907641 -1.111755 -1.372262 6 1 0 2.927443 -0.997972 -1.762017 7 1 0 1.294067 -1.860671 -1.889647 8 6 0 -0.913385 -1.093023 -0.324961 9 1 0 -0.862161 -1.594769 -1.299980 10 1 0 -1.896475 -1.125093 0.162233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105093 0.000000 3 C 1.449909 2.157813 0.000000 4 H 2.157813 2.380163 1.105094 0.000000 5 C 2.475504 3.393931 1.334920 2.116213 0.000000 6 H 3.472984 4.281155 2.130333 2.468674 1.097658 7 H 2.786019 3.844070 2.141173 3.115078 1.097740 8 C 1.334924 2.116215 2.475507 3.393928 3.009215 9 H 2.141175 3.115079 2.786019 3.844065 2.812531 10 H 2.130336 2.468675 3.472986 4.281150 4.101969 6 7 8 9 10 6 H 0.000000 7 H 1.851609 0.000000 8 C 4.101966 2.812537 0.000000 9 H 3.864033 2.251162 1.097741 0.000000 10 H 5.195102 3.864045 1.097658 1.851612 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 0.723448 0.572404 -0.046718 2 1 0 1.174676 1.570825 -0.190865 3 6 0 -0.723449 0.572404 0.046702 4 1 0 -1.174671 1.570821 0.190901 5 6 0 -1.504182 -0.507257 -0.035755 6 1 0 -2.597247 -0.441079 0.039624 7 1 0 -1.110013 -1.520623 -0.186593 8 6 0 1.504183 -0.507258 0.035761 9 1 0 1.110007 -1.520628 0.186565 10 1 0 2.597251 -0.441075 -0.039570 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8116138 5.8796276 4.6035850 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0079283047 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487853382922E-01 A.U. after 14 cycles Convg = 0.2560D-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 0.000001231 0.000001222 -0.000001272 2 1 0.000000361 -0.000001727 -0.000001705 3 6 -0.000004246 0.000003830 0.000002376 4 1 -0.000001124 -0.000002389 -0.000000430 5 6 -0.000000235 -0.000002726 -0.000000513 6 1 0.000000431 0.000000372 0.000000339 7 1 0.000000726 0.000000478 -0.000000263 8 6 0.000003407 0.000000832 -0.000000128 9 1 -0.000000784 0.000000243 0.000001009 10 1 0.000000233 -0.000000134 0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004246 RMS 0.000001629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004699 RMS 0.000001411 Search for a local minimum. Step number 41 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 8 9 10 11 12 14 13 16 19 18 20 22 25 24 27 26 29 30 32 34 35 36 37 38 39 40 41 DE= -3.48D-09 DEPred=-3.95D-09 R= 8.81D-01 Trust test= 8.81D-01 RLast= 3.41D-03 DXMaxT set to 1.78D-01 ITU= 0 0 0 -1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 1 1 1 Eigenvalues --- 0.00038 0.01545 0.02000 0.02281 0.02566 Eigenvalues --- 0.04247 0.04810 0.10220 0.12734 0.15539 Eigenvalues --- 0.15944 0.16004 0.16049 0.18015 0.21989 Eigenvalues --- 0.30187 0.31846 0.33925 0.36298 0.37230 Eigenvalues --- 0.37278 0.46126 0.58226 0.76595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-1.30000400D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.74330 0.14903 0.05950 0.01992 0.02824 Iteration 1 RMS(Cart)= 0.00002934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08832 0.00000 -0.00001 0.00000 -0.00001 2.08832 R2 2.73993 0.00000 -0.00001 -0.00001 -0.00001 2.73992 R3 2.52264 0.00000 0.00000 0.00000 0.00000 2.52264 R4 2.08832 0.00000 -0.00001 0.00000 -0.00001 2.08832 R5 2.52263 0.00000 0.00000 0.00001 0.00000 2.52264 R6 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 R7 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 R8 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 R9 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 A1 1.99970 0.00000 0.00001 -0.00001 0.00000 1.99970 A2 2.09436 0.00000 -0.00001 0.00000 -0.00001 2.09435 A3 2.18911 0.00000 0.00000 0.00000 0.00001 2.18911 A4 1.99970 0.00000 0.00001 -0.00001 0.00000 1.99970 A5 2.18911 0.00000 0.00000 0.00000 0.00001 2.18911 A6 2.09436 0.00000 -0.00001 0.00000 -0.00001 2.09435 A7 2.12869 0.00000 0.00000 -0.00001 -0.00001 2.12868 A8 2.14731 0.00000 0.00001 0.00000 0.00002 2.14732 A9 2.00718 0.00000 -0.00001 0.00001 -0.00001 2.00717 A10 2.14730 0.00000 0.00001 0.00001 0.00002 2.14732 A11 2.12869 0.00000 0.00000 -0.00001 -0.00001 2.12868 A12 2.00718 0.00000 -0.00001 0.00000 -0.00001 2.00718 D1 -0.22896 0.00000 0.00003 -0.00004 -0.00002 -0.22898 D2 2.90494 0.00000 0.00001 -0.00008 -0.00007 2.90487 D3 2.90487 0.00000 0.00004 -0.00002 0.00002 2.90490 D4 -0.24441 0.00000 0.00003 -0.00006 -0.00003 -0.24444 D5 3.13277 0.00000 0.00002 -0.00001 0.00001 3.13278 D6 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D7 -0.00067 0.00000 0.00000 -0.00003 -0.00004 -0.00071 D8 -3.13799 0.00000 -0.00002 -0.00002 -0.00004 -3.13802 D9 -3.13804 0.00000 -0.00001 0.00004 0.00003 -3.13801 D10 -0.00073 0.00000 0.00000 0.00005 0.00005 -0.00068 D11 -0.00452 0.00000 -0.00003 0.00000 -0.00003 -0.00455 D12 3.13278 0.00000 -0.00002 0.00001 -0.00001 3.13277 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-2.542456D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1051 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4499 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3349 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1051 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3349 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0977 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0977 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.5743 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.9978 -DE/DX = 0.0 ! ! A3 A(3,1,8) 125.4265 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.5742 -DE/DX = 0.0 ! ! A5 A(1,3,5) 125.4265 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.9978 -DE/DX = 0.0 ! ! A7 A(3,5,6) 121.9652 -DE/DX = 0.0 ! ! A8 A(3,5,7) 123.0315 -DE/DX = 0.0 ! ! A9 A(6,5,7) 115.0028 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.0314 -DE/DX = 0.0 ! ! A11 A(1,8,10) 121.9651 -DE/DX = 0.0 ! ! A12 A(9,8,10) 115.0031 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -13.1183 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 166.4411 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 166.437 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) -14.0037 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 179.4945 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -0.2604 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) -0.0385 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -179.7934 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -179.7964 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -0.0419 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -0.2592 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 179.4954 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133164 -0.481952 0.234815 2 1 0 0.023062 0.015096 1.215658 3 6 0 1.460253 -0.390394 -0.341974 4 1 0 2.124407 0.344784 0.147561 5 6 0 1.907641 -1.111755 -1.372262 6 1 0 2.927443 -0.997972 -1.762017 7 1 0 1.294067 -1.860671 -1.889647 8 6 0 -0.913385 -1.093023 -0.324961 9 1 0 -0.862161 -1.594769 -1.299980 10 1 0 -1.896475 -1.125093 0.162233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105093 0.000000 3 C 1.449909 2.157813 0.000000 4 H 2.157813 2.380163 1.105094 0.000000 5 C 2.475504 3.393931 1.334920 2.116213 0.000000 6 H 3.472984 4.281155 2.130333 2.468674 1.097658 7 H 2.786019 3.844070 2.141173 3.115078 1.097740 8 C 1.334924 2.116215 2.475507 3.393928 3.009215 9 H 2.141175 3.115079 2.786019 3.844065 2.812531 10 H 2.130336 2.468675 3.472986 4.281150 4.101969 6 7 8 9 10 6 H 0.000000 7 H 1.851609 0.000000 8 C 4.101966 2.812537 0.000000 9 H 3.864033 2.251162 1.097741 0.000000 10 H 5.195102 3.864045 1.097658 1.851612 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 0.723448 0.572404 -0.046718 2 1 0 1.174676 1.570825 -0.190865 3 6 0 -0.723449 0.572404 0.046702 4 1 0 -1.174671 1.570821 0.190901 5 6 0 -1.504182 -0.507257 -0.035755 6 1 0 -2.597247 -0.441079 0.039624 7 1 0 -1.110013 -1.520623 -0.186593 8 6 0 1.504183 -0.507258 0.035761 9 1 0 1.110007 -1.520628 0.186565 10 1 0 2.597251 -0.441075 -0.039570 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8116138 5.8796276 4.6035850 ********************************************************************** 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 -- -1.32748 -1.12529 -0.88742 -0.70175 -0.61902 Alpha occ. eigenvalues -- -0.55059 -0.51614 -0.45258 -0.43705 -0.43597 Alpha occ. eigenvalues -- -0.34455 Alpha virt. eigenvalues -- 0.01796 0.08357 0.14490 0.14595 0.15714 Alpha virt. eigenvalues -- 0.16974 0.18687 0.18992 0.20824 0.21069 Alpha virt. eigenvalues -- 0.21956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136761 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.879732 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136761 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.879732 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.208333 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887337 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.887837 0.000000 0.000000 0.000000 8 C 0.000000 4.208333 0.000000 0.000000 9 H 0.000000 0.000000 0.887837 0.000000 10 H 0.000000 0.000000 0.000000 0.887337 Mulliken atomic charges: 1 1 C -0.136761 2 H 0.120268 3 C -0.136761 4 H 0.120268 5 C -0.208333 6 H 0.112663 7 H 0.112163 8 C -0.208333 9 H 0.112163 10 H 0.112663 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016494 3 C -0.016493 5 C 0.016493 8 C 0.016494 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0354 Z= 0.0000 Tot= 0.0354 N-N= 7.000792830466D+01 E-N=-1.117237728722D+02 KE=-1.339883149301D+01 B after Tr= 1.156447 -1.214095 -1.046106 Rot= 0.165132 0.064888 0.918655 0.352980 Ang= 160.99 deg. Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 C,3,B4,1,A3,2,D2,0 H,5,B5,3,A4,1,D3,0 H,5,B6,3,A5,1,D4,0 C,1,B7,3,A6,5,D5,0 H,8,B8,1,A7,3,D6,0 H,8,B9,1,A8,3,D7,0 Variables: B1=1.10509322 B2=1.44990891 B3=1.10509367 B4=1.33492018 B5=1.09765772 B6=1.09774013 B7=1.33492359 B8=1.09774051 B9=1.09765777 A1=114.57427565 A2=114.57418048 A3=125.42654667 A4=121.96518957 A5=123.03154907 A6=125.42649176 A7=123.0314168 A8=121.96510152 D1=-13.11830493 D2=166.44105807 D3=-179.79644321 D4=-0.04194088 D5=-14.00367222 D6=-0.03854041 D7=-179.79337249 1|1|UNPC-CHWS-264|FOpt|RAM1|ZDO|C4H6|KC2109|14-Feb-2012|0||# opt am1 g eom=connectivity||Butadiene Opt||0,1|C,0.1331635271,-0.4819516071,0.23 481522|H,0.0230616742,0.0150964031,1.2156576555|C,1.4602532031,-0.3903 940681,-0.341974229|H,2.124406872,0.3447843853,0.1475608174|C,1.907640 9123,-1.1117554829,-1.3722624601|H,2.927443492,-0.997972371,-1.7620169 636|H,1.2940671095,-1.8606707273,-1.8896467912|C,-0.9133846156,-1.0930 230406,-0.3249612467|H,-0.8621614829,-1.5947689813,-1.2999799259|H,-1. 8964746075,-1.1250926598,0.1622329598||Version=IA32W-G09RevB.01|State= 1-A|HF=0.0487853|RMSD=2.560e-009|RMSF=1.629e-006|Dipole=-0.0038702,-0. 0085822,-0.0102665|PG=C01 [X(C4H6)]||@ MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 18:18:12 2012.