Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3740. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk Default route: MaxDisk=10GB -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(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=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- opt2 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -9.6722 -1.0177 -0.25328 H -9.31553 -0.5133 -1.12693 H -10.7422 -1.01769 -0.25328 C -9.15886 -0.29174 1.00413 H -9.51569 -0.79603 1.87778 C -7.61886 -0.29201 1.00427 H -7.54711 -1.26319 1.4476 C -6.82069 -0.26858 -0.31254 H -7.43124 -0.64528 -1.10641 H -6.52756 0.73635 -0.53411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.54 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4713 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,6,7) 93.8561 estimate D2E/DX2 ! ! A8 A(4,6,8) 121.2121 estimate D2E/DX2 ! ! A9 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A10 A(6,8,9) 109.4697 estimate D2E/DX2 ! ! A11 A(6,8,10) 109.4715 estimate D2E/DX2 ! ! A12 A(9,8,10) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0111 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 59.9889 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9889 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -84.5322 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 31.0289 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 35.4678 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 151.0289 estimate D2E/DX2 ! ! D9 D(4,6,8,9) -22.8009 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 97.1983 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 84.5141 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -155.4867 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 -9.672200 -1.017699 -0.253275 2 1 0 -9.315527 -0.513301 -1.126927 3 1 0 -10.742200 -1.017686 -0.253275 4 6 0 -9.158858 -0.291743 1.004129 5 1 0 -9.515690 -0.796029 1.877781 6 6 0 -7.618858 -0.292006 1.004270 7 1 0 -7.547105 -1.263195 1.447602 8 6 0 -6.820693 -0.268577 -0.312539 9 1 0 -7.431244 -0.645277 -1.106405 10 1 0 -6.527561 0.736352 -0.534106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024611 2.468777 1.070000 0.000000 6 C 2.514809 2.733068 3.444314 1.540000 2.148263 7 H 2.732999 3.212142 3.627932 1.933425 2.068484 8 C 2.948862 2.635776 3.992855 2.683499 3.512650 9 H 2.426605 1.889011 3.439324 2.750271 3.643214 10 H 3.611691 3.112206 4.573696 3.216655 4.134525 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.540000 2.148263 0.000000 9 H 2.148243 2.630247 1.070000 0.000000 10 H 2.148266 2.994131 1.070000 1.747303 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346164 -0.684962 0.177400 2 1 0 -0.817446 -1.480037 -0.305520 3 1 0 -2.387553 -0.754250 -0.058413 4 6 0 -0.797808 0.668125 -0.312561 5 1 0 -1.326657 1.463201 0.170215 6 6 0 0.700950 0.767963 0.027082 7 1 0 0.525891 1.117696 1.023044 8 6 0 1.594102 -0.485747 0.072818 9 1 0 0.986537 -1.350572 0.239682 10 1 0 2.112748 -0.588315 -0.857443 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4025527 6.0770491 4.6315190 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.3793100713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RAM1) = 0.354909922365 A.U. after 25 cycles NFock= 24 Conv=0.67D-08 -V/T= 1.0272 ********************************************************************** 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 -- -1.27592 -1.05534 -0.90831 -0.70855 -0.56862 Alpha occ. eigenvalues -- -0.53185 -0.50778 -0.46421 -0.45588 -0.37022 Alpha occ. eigenvalues -- -0.29448 Alpha virt. eigenvalues -- -0.06761 -0.01542 0.12927 0.14483 0.15177 Alpha virt. eigenvalues -- 0.16314 0.16429 0.17354 0.17617 0.17920 Alpha virt. eigenvalues -- 0.18893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217387 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.914637 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.900530 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.055544 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.882573 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.177687 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.910476 0.000000 0.000000 0.000000 8 C 0.000000 4.207279 0.000000 0.000000 9 H 0.000000 0.000000 0.811892 0.000000 10 H 0.000000 0.000000 0.000000 0.921996 Mulliken charges: 1 1 C -0.217387 2 H 0.085363 3 H 0.099470 4 C -0.055544 5 H 0.117427 6 C -0.177687 7 H 0.089524 8 C -0.207279 9 H 0.188108 10 H 0.078004 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032554 4 C 0.061884 6 C -0.088162 8 C 0.058833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0106 Y= -0.5300 Z= -0.2214 Tot= 1.1624 N-N= 6.937931007126D+01 E-N=-1.107298082775D+02 KE=-1.303667035664D+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 0.030988114 0.132648363 0.121251182 2 1 0.016635748 -0.010241528 -0.027632125 3 1 -0.022478184 -0.025587730 0.002869495 4 6 0.048400047 -0.080517077 -0.112738777 5 1 -0.019110000 0.013621340 0.028647413 6 6 -0.023687427 -0.035329410 -0.130896934 7 1 0.022710389 -0.027239085 0.023300819 8 6 -0.095611298 0.064737275 0.118384349 9 1 0.024482972 -0.052270675 -0.016784950 10 1 0.017669638 0.020178526 -0.006400473 ------------------------------------------------------------------- Cartesian Forces: Max 0.132648363 RMS 0.060812020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132805168 RMS 0.041680213 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.03270 0.03513 Eigenvalues --- 0.05087 0.05087 0.11701 0.12454 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.23482 0.24017 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.65979391D-01 EMin= 2.36824020D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.10870208 RMS(Int)= 0.01226307 Iteration 2 RMS(Cart)= 0.01011563 RMS(Int)= 0.00259881 Iteration 3 RMS(Cart)= 0.00014450 RMS(Int)= 0.00259731 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00259731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.02328 0.00000 0.02392 0.02392 2.04593 R2 2.02201 0.02248 0.00000 0.02310 0.02310 2.04510 R3 2.91018 -0.13281 0.00000 -0.16281 -0.16281 2.74736 R4 2.02201 0.02334 0.00000 0.02399 0.02399 2.04599 R5 2.91018 -0.05443 0.00000 -0.06673 -0.06673 2.84345 R6 2.02201 0.03590 0.00000 0.03689 0.03689 2.05890 R7 2.91018 -0.10861 0.00000 -0.13315 -0.13315 2.77702 R8 2.02201 0.01689 0.00000 0.01735 0.01735 2.03936 R9 2.02201 0.02512 0.00000 0.02581 0.02581 2.04782 A1 1.91063 0.00370 0.00000 0.02396 0.01992 1.93055 A2 1.91063 0.03205 0.00000 0.06323 0.06083 1.97146 A3 1.91063 0.02269 0.00000 0.04735 0.04492 1.95555 A4 1.91063 0.00723 0.00000 0.02996 0.02803 1.93867 A5 1.91063 0.03621 0.00000 0.05691 0.05539 1.96602 A6 1.91063 -0.00005 0.00000 0.01574 0.01343 1.92406 A7 1.63810 0.02326 0.00000 0.06818 0.06490 1.70300 A8 2.11555 0.06062 0.00000 0.09029 0.08811 2.20366 A9 1.91063 -0.01366 0.00000 -0.00704 -0.01272 1.89792 A10 1.91061 0.04870 0.00000 0.09475 0.09064 2.00125 A11 1.91064 0.01856 0.00000 0.04361 0.03936 1.95000 A12 1.91063 0.00896 0.00000 0.03944 0.03278 1.94341 D1 3.14140 0.00381 0.00000 0.00588 0.00669 -3.13509 D2 -1.04739 0.03034 0.00000 0.07835 0.08053 -0.96686 D3 1.04700 -0.03425 0.00000 -0.09119 -0.09336 0.95364 D4 3.14140 -0.00771 0.00000 -0.01871 -0.01953 3.12187 D5 -1.47537 -0.02753 0.00000 -0.08055 -0.08322 -1.55858 D6 0.54156 -0.00579 0.00000 -0.00826 -0.00627 0.53528 D7 0.61903 0.00346 0.00000 0.00063 -0.00136 0.61767 D8 2.63595 0.02520 0.00000 0.07292 0.07559 2.71154 D9 -0.39795 -0.07417 0.00000 -0.20283 -0.20486 -0.60281 D10 1.69643 -0.02201 0.00000 -0.06981 -0.06707 1.62936 D11 1.47505 -0.02029 0.00000 -0.06920 -0.07194 1.40311 D12 -2.71375 0.03186 0.00000 0.06382 0.06585 -2.64791 Item Value Threshold Converged? Maximum Force 0.132805 0.000450 NO RMS Force 0.041680 0.000300 NO Maximum Displacement 0.431223 0.001800 NO RMS Displacement 0.109776 0.001200 NO Predicted change in Energy=-8.067617D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.734363 -0.964004 -0.218940 2 1 0 -9.396344 -0.515934 -1.144751 3 1 0 -10.815567 -0.993583 -0.182470 4 6 0 -9.165810 -0.329233 0.958970 5 1 0 -9.518368 -0.804309 1.865739 6 6 0 -7.661508 -0.305129 0.934922 7 1 0 -7.494661 -1.264103 1.424399 8 6 0 -6.812426 -0.231997 -0.262263 9 1 0 -7.203051 -0.751417 -1.123801 10 1 0 -6.547840 0.790551 -0.504551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082658 0.000000 3 H 1.082223 1.779979 0.000000 4 C 1.453843 2.124534 2.113278 0.000000 5 H 2.101914 3.026731 2.431812 1.082693 0.000000 6 C 2.462163 2.716456 3.416229 1.504687 2.136242 7 H 2.794081 3.282786 3.699138 1.970620 2.121693 8 C 3.012545 2.745185 4.075723 2.653164 3.489708 9 H 2.696574 2.205998 3.740992 2.892853 3.781646 10 H 3.648831 3.198552 4.636848 3.201496 4.121395 6 7 8 9 10 6 C 0.000000 7 H 1.089521 0.000000 8 C 1.469538 2.091774 0.000000 9 H 2.155852 2.615571 1.079182 0.000000 10 H 2.124348 2.973033 1.083658 1.786180 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382256 -0.639891 0.153672 2 1 0 -0.882701 -1.505819 -0.261976 3 1 0 -2.445471 -0.682124 -0.043799 4 6 0 -0.795728 0.616834 -0.282544 5 1 0 -1.313432 1.460895 0.155370 6 6 0 0.677793 0.700959 0.010276 7 1 0 0.601590 1.132631 1.007728 8 6 0 1.620967 -0.425122 0.053898 9 1 0 1.205186 -1.346386 0.432093 10 1 0 2.110172 -0.575874 -0.901229 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2852019 5.8959763 4.6611589 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.6221087527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.007801 -0.002867 -0.001130 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.272792807554 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 1.0208 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 0.020896919 0.115272774 0.079628687 2 1 0.012885262 -0.014616482 -0.018733236 3 1 -0.013016288 -0.024477208 0.001704410 4 6 0.034609827 -0.063742793 -0.073516933 5 1 -0.015062718 0.016902834 0.022840274 6 6 -0.001662174 -0.045284424 -0.097447428 7 1 0.014469439 -0.017210732 0.016302079 8 6 -0.094567504 0.062637126 0.078652148 9 1 0.032808565 -0.042114805 -0.002319633 10 1 0.008638673 0.012633709 -0.007110367 ------------------------------------------------------------------- Cartesian Forces: Max 0.115272774 RMS 0.047532751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092100585 RMS 0.031636209 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= -8.21D-02 DEPred=-8.07D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 5.0454D-01 1.2373D+00 Trust test= 1.02D+00 RLast= 4.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.589 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.17257007 RMS(Int)= 0.05423518 Iteration 2 RMS(Cart)= 0.05763622 RMS(Int)= 0.01523716 Iteration 3 RMS(Cart)= 0.00423145 RMS(Int)= 0.01475966 Iteration 4 RMS(Cart)= 0.00011459 RMS(Int)= 0.01475941 Iteration 5 RMS(Cart)= 0.00000417 RMS(Int)= 0.01475941 Iteration 6 RMS(Cart)= 0.00000015 RMS(Int)= 0.01475941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04593 0.01399 0.04784 0.00000 0.04784 2.09377 R2 2.04510 0.01373 0.04619 0.00000 0.04619 2.09130 R3 2.74736 -0.09210 -0.32563 0.00000 -0.32563 2.42174 R4 2.04599 0.01662 0.04797 0.00000 0.04797 2.09397 R5 2.84345 -0.04058 -0.13346 0.00000 -0.13346 2.70998 R6 2.05890 0.02469 0.07378 0.00000 0.07378 2.13268 R7 2.77702 -0.08544 -0.26631 0.00000 -0.26631 2.51072 R8 2.03936 0.01025 0.03470 0.00000 0.03470 2.07406 R9 2.04782 0.01562 0.05162 0.00000 0.05162 2.09944 A1 1.93055 0.00102 0.03984 0.00000 0.01779 1.94835 A2 1.97146 0.02519 0.12166 0.00000 0.10485 2.07631 A3 1.95555 0.02101 0.08983 0.00000 0.07273 2.02828 A4 1.93867 0.00955 0.05607 0.00000 0.04500 1.98367 A5 1.96602 0.02000 0.11078 0.00000 0.10111 2.06713 A6 1.92406 0.00217 0.02685 0.00000 0.01388 1.93794 A7 1.70300 0.01746 0.12980 0.00000 0.11048 1.81348 A8 2.20366 0.03718 0.17622 0.00000 0.15924 2.36290 A9 1.89792 -0.01145 -0.02543 0.00000 -0.05519 1.84272 A10 2.00125 0.03424 0.18128 0.00000 0.15205 2.15330 A11 1.95000 0.01423 0.07872 0.00000 0.04839 1.99838 A12 1.94341 0.00284 0.06555 0.00000 0.02992 1.97333 D1 -3.13509 0.00564 0.01338 0.00000 0.01633 -3.11877 D2 -0.96686 0.03083 0.16106 0.00000 0.17059 -0.79627 D3 0.95364 -0.03306 -0.18673 0.00000 -0.19626 0.75738 D4 3.12187 -0.00787 -0.03906 0.00000 -0.04200 3.07987 D5 -1.55858 -0.02692 -0.16644 0.00000 -0.17950 -1.73808 D6 0.53528 -0.00502 -0.01255 0.00000 -0.00172 0.53356 D7 0.61767 0.00200 -0.00271 0.00000 -0.01354 0.60413 D8 2.71154 0.02390 0.15117 0.00000 0.16424 2.87578 D9 -0.60281 -0.06554 -0.40971 0.00000 -0.41357 -1.01637 D10 1.62936 -0.01936 -0.13414 0.00000 -0.12097 1.50839 D11 1.40311 -0.02503 -0.14388 0.00000 -0.15705 1.24606 D12 -2.64791 0.02116 0.13169 0.00000 0.13555 -2.51236 Item Value Threshold Converged? Maximum Force 0.092101 0.000450 NO RMS Force 0.031636 0.000300 NO Maximum Displacement 0.800472 0.001800 NO RMS Displacement 0.197375 0.001200 NO Predicted change in Energy=-1.041044D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.819791 -0.864604 -0.152236 2 1 0 -9.542224 -0.531957 -1.171996 3 1 0 -10.917311 -0.941282 -0.032721 4 6 0 -9.172449 -0.397893 0.850481 5 1 0 -9.507004 -0.806204 1.824748 6 6 0 -7.741096 -0.349654 0.776760 7 1 0 -7.408889 -1.259565 1.355861 8 6 0 -6.848692 -0.200433 -0.196153 9 1 0 -6.779459 -0.873423 -1.060385 10 1 0 -6.613022 0.855855 -0.447105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107975 0.000000 3 H 1.106668 1.832037 0.000000 4 C 1.281528 2.060369 2.029745 0.000000 5 H 2.002427 3.009473 2.336110 1.108080 0.000000 6 C 2.334349 2.659878 3.330710 1.434062 2.103603 7 H 2.871028 3.386827 3.786621 2.026828 2.197152 8 C 3.044747 2.883972 4.138748 2.556224 3.393763 9 H 3.173079 2.786024 4.264097 3.099022 3.970896 10 H 3.651068 3.321403 4.682769 3.131498 4.037188 6 7 8 9 10 6 C 0.000000 7 H 1.128564 0.000000 8 C 1.328613 1.960696 0.000000 9 H 2.138734 2.526565 1.097545 0.000000 10 H 2.055152 2.891209 1.110974 1.842340 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415189 -0.547923 0.121809 2 1 0 -0.993240 -1.537452 -0.143522 3 1 0 -2.514231 -0.525516 -0.005934 4 6 0 -0.782958 0.510407 -0.228239 5 1 0 -1.270663 1.449177 0.101450 6 6 0 0.633683 0.562708 -0.011616 7 1 0 0.740864 1.163321 0.937823 8 6 0 1.619712 -0.327349 0.015944 9 1 0 1.638962 -1.186140 0.699107 10 1 0 2.066823 -0.550445 -0.976317 --------------------------------------------------------------------- Rotational constants (GHZ): 22.1633140 5.7850509 4.8604055 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6250816282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 0.019990 -0.007791 -0.001519 Ang= 2.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.190549563548 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0143 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 -0.079820198 0.036255252 -0.089921340 2 1 0.002823080 -0.017611598 -0.004417437 3 1 0.000225133 -0.020903772 -0.003621309 4 6 0.060517100 0.004116997 0.094669116 5 1 -0.007895273 0.020425973 0.015046559 6 6 0.009825329 -0.064475555 0.016155891 7 1 -0.003633291 -0.008767392 0.005418261 8 6 -0.015928148 0.071585885 -0.041080530 9 1 0.035405687 -0.019236620 0.019957959 10 1 -0.001519419 -0.001389170 -0.012207169 ------------------------------------------------------------------- Cartesian Forces: Max 0.094669116 RMS 0.038202057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116250968 RMS 0.027207477 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.01413 0.01783 Eigenvalues --- 0.01885 0.02235 0.13455 0.14271 0.15371 Eigenvalues --- 0.16000 0.16000 0.16020 0.20786 0.23044 Eigenvalues --- 0.28091 0.28519 0.35645 0.37215 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.58035 RFO step: Lambda=-9.64753428D-02 EMin= 2.33481725D-03 Quartic linear search produced a step of 0.03477. Iteration 1 RMS(Cart)= 0.14740946 RMS(Int)= 0.05177750 Iteration 2 RMS(Cart)= 0.05680098 RMS(Int)= 0.01005701 Iteration 3 RMS(Cart)= 0.00399901 RMS(Int)= 0.00898416 Iteration 4 RMS(Cart)= 0.00003242 RMS(Int)= 0.00898414 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00898414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09377 -0.00051 0.00166 0.00049 0.00215 2.09592 R2 2.09130 0.00083 0.00161 0.00276 0.00437 2.09567 R3 2.42174 0.11625 -0.01132 0.20826 0.19693 2.61867 R4 2.09397 0.00809 0.00167 0.01607 0.01774 2.11171 R5 2.70998 0.02396 -0.00464 0.03619 0.03155 2.74154 R6 2.13268 0.00878 0.00257 0.01825 0.02081 2.15349 R7 2.51072 0.04219 -0.00926 0.05745 0.04819 2.55890 R8 2.07406 -0.00169 0.00121 -0.00169 -0.00049 2.07357 R9 2.09944 0.00111 0.00179 0.00357 0.00536 2.10480 A1 1.94835 -0.00651 0.00062 0.02037 0.00101 1.94935 A2 2.07631 0.01584 0.00365 0.09127 0.07644 2.15275 A3 2.02828 0.01818 0.00253 0.09873 0.08270 2.11098 A4 1.98367 0.00639 0.00156 0.06939 0.06134 2.04501 A5 2.06713 0.02000 0.00352 0.07030 0.06450 2.13163 A6 1.93794 -0.00376 0.00048 0.03108 0.02053 1.95847 A7 1.81348 -0.00005 0.00384 0.04361 0.03957 1.85305 A8 2.36290 0.01946 0.00554 0.06784 0.06662 2.42952 A9 1.84272 -0.00160 -0.00192 0.02291 0.01243 1.85516 A10 2.15330 0.01452 0.00529 0.08660 0.07389 2.22719 A11 1.99838 0.01146 0.00168 0.07077 0.05430 2.05269 A12 1.97333 -0.00632 0.00104 0.01360 -0.00412 1.96921 D1 -3.11877 0.00424 0.00057 0.03128 0.03262 -3.08614 D2 -0.79627 0.02775 0.00593 0.23817 0.24970 -0.54657 D3 0.75738 -0.03054 -0.00682 -0.26303 -0.27545 0.48193 D4 3.07987 -0.00703 -0.00146 -0.05614 -0.05837 3.02150 D5 -1.73808 -0.02455 -0.00624 -0.21575 -0.22375 -1.96184 D6 0.53356 -0.00463 -0.00006 -0.02647 -0.02508 0.50848 D7 0.60413 0.00242 -0.00047 0.00210 0.00019 0.60432 D8 2.87578 0.02234 0.00571 0.19138 0.19886 3.07464 D9 -1.01637 -0.04995 -0.01438 -0.48146 -0.49809 -1.51447 D10 1.50839 -0.01784 -0.00421 -0.17825 -0.18050 1.32789 D11 1.24606 -0.02914 -0.00546 -0.28328 -0.29070 0.95537 D12 -2.51236 0.00297 0.00471 0.01993 0.02689 -2.48546 Item Value Threshold Converged? Maximum Force 0.116251 0.000450 NO RMS Force 0.027207 0.000300 NO Maximum Displacement 0.774714 0.001800 NO RMS Displacement 0.193577 0.001200 NO Predicted change in Energy=-8.203231D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.004731 -0.784089 -0.182039 2 1 0 -9.768643 -0.547026 -1.239488 3 1 0 -11.093977 -0.922448 -0.026363 4 6 0 -9.168787 -0.462973 0.875486 5 1 0 -9.482551 -0.798691 1.894103 6 6 0 -7.725730 -0.419392 0.732693 7 1 0 -7.318829 -1.281574 1.356962 8 6 0 -6.797056 -0.169162 -0.220496 9 1 0 -6.369498 -0.877561 -0.941192 10 1 0 -6.620135 0.893756 -0.502413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109114 0.000000 3 H 1.108979 1.835517 0.000000 4 C 1.385741 2.200002 2.175042 0.000000 5 H 2.140853 3.156672 2.510020 1.117467 0.000000 6 C 2.482657 2.842408 3.489172 1.450759 2.139896 7 H 3.135297 3.644545 4.036620 2.079488 2.281094 8 C 3.266312 3.164089 4.366768 2.629184 3.475589 9 H 3.714831 3.428181 4.812446 3.362770 4.211439 10 H 3.791213 3.540090 4.851854 3.199210 4.098913 6 7 8 9 10 6 C 0.000000 7 H 1.139578 0.000000 8 C 1.354113 1.999520 0.000000 9 H 2.202539 2.519121 1.097287 0.000000 10 H 2.114754 2.945761 1.113810 1.841986 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569140 -0.547111 0.098156 2 1 0 -1.223901 -1.596876 0.003627 3 1 0 -2.674807 -0.473730 0.053994 4 6 0 -0.770067 0.546728 -0.193867 5 1 0 -1.204704 1.559706 -0.010293 6 6 0 0.668053 0.524381 -0.004097 7 1 0 0.887512 1.252131 0.844936 8 6 0 1.690007 -0.363917 -0.016733 9 1 0 2.049756 -0.982654 0.815002 10 1 0 2.053026 -0.719068 -1.008024 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6565526 5.1206753 4.3502746 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.0969630099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999667 0.022089 -0.006247 0.011748 Ang= 2.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.132683452280 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0100 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 0.021318014 0.051020653 0.033955148 2 1 0.004933079 -0.008133419 0.008684401 3 1 0.010193854 -0.008901596 0.003292564 4 6 -0.014462237 -0.024317470 -0.032749717 5 1 -0.003183279 0.015392554 -0.004093711 6 6 0.013812033 -0.059487354 -0.012529622 7 1 -0.008765654 -0.001683725 -0.002408200 8 6 -0.036734698 0.050198477 -0.009406901 9 1 0.020771929 -0.007688720 0.025507395 10 1 -0.007883041 -0.006399400 -0.010251356 ------------------------------------------------------------------- Cartesian Forces: Max 0.059487354 RMS 0.023084249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064913746 RMS 0.015586830 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.79D-02 DEPred=-8.20D-02 R= 7.05D-01 TightC=F SS= 1.41D+00 RLast= 8.23D-01 DXNew= 8.4853D-01 2.4690D+00 Trust test= 7.05D-01 RLast= 8.23D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00246 0.00592 0.00823 Eigenvalues --- 0.00957 0.02104 0.14602 0.15120 0.15768 Eigenvalues --- 0.15975 0.16002 0.16068 0.20633 0.22612 Eigenvalues --- 0.28300 0.28695 0.35575 0.37082 0.37225 Eigenvalues --- 0.37230 0.37230 0.37231 0.72239 RFO step: Lambda=-7.65382154D-02 EMin= 2.36697334D-03 Quartic linear search produced a step of 0.46201. Iteration 1 RMS(Cart)= 0.10067754 RMS(Int)= 0.09883086 Iteration 2 RMS(Cart)= 0.06884254 RMS(Int)= 0.04205079 Iteration 3 RMS(Cart)= 0.04305655 RMS(Int)= 0.01087751 Iteration 4 RMS(Cart)= 0.00276495 RMS(Int)= 0.01044903 Iteration 5 RMS(Cart)= 0.00001114 RMS(Int)= 0.01044903 Iteration 6 RMS(Cart)= 0.00000015 RMS(Int)= 0.01044903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09592 -0.00897 0.00099 -0.02183 -0.02084 2.07508 R2 2.09567 -0.00844 0.00202 -0.02166 -0.01964 2.07603 R3 2.61867 -0.06491 0.09099 -0.22828 -0.13730 2.48137 R4 2.11171 -0.00746 0.00820 -0.02634 -0.01815 2.09356 R5 2.74154 -0.01856 0.01458 -0.05164 -0.03707 2.70447 R6 2.15349 -0.00318 0.00962 -0.01907 -0.00946 2.14404 R7 2.55890 -0.01380 0.02226 -0.03107 -0.00881 2.55009 R8 2.07357 -0.00370 -0.00023 -0.00885 -0.00907 2.06450 R9 2.10480 -0.00476 0.00248 -0.01426 -0.01178 2.09301 A1 1.94935 0.00606 0.00046 0.06227 0.04032 1.98967 A2 2.15275 -0.00139 0.03532 -0.00425 0.00875 2.16150 A3 2.11098 0.00011 0.03821 0.00170 0.01758 2.12856 A4 2.04501 0.00372 0.02834 0.03177 0.04560 2.09061 A5 2.13163 -0.00308 0.02980 -0.00873 0.00679 2.13842 A6 1.95847 0.00569 0.00949 0.05572 0.05034 2.00880 A7 1.85305 0.00292 0.01828 0.01944 0.02947 1.88252 A8 2.42952 -0.00745 0.03078 -0.03757 -0.01432 2.41521 A9 1.85516 0.00837 0.00574 0.06630 0.06400 1.91915 A10 2.22719 -0.00618 0.03414 -0.03576 -0.02213 2.20506 A11 2.05269 0.00809 0.02509 0.03898 0.04356 2.09625 A12 1.96921 0.00141 -0.00190 0.03496 0.01254 1.98176 D1 -3.08614 -0.00024 0.01507 -0.00358 0.01081 -3.07533 D2 -0.54657 0.01340 0.11536 0.16041 0.27809 -0.26848 D3 0.48193 -0.01552 -0.12726 -0.19144 -0.32102 0.16091 D4 3.02150 -0.00189 -0.02697 -0.02745 -0.05374 2.96776 D5 -1.96184 -0.01385 -0.10338 -0.15820 -0.26239 -2.22422 D6 0.50848 -0.00112 -0.01159 -0.02415 -0.03597 0.47252 D7 0.60432 -0.00124 0.00009 -0.00756 -0.00725 0.59707 D8 3.07464 0.01148 0.09188 0.12648 0.21917 -2.98938 D9 -1.51447 -0.03299 -0.23012 -0.43621 -0.66710 -2.18156 D10 1.32789 -0.01824 -0.08339 -0.26532 -0.34976 0.97813 D11 0.95537 -0.02153 -0.13430 -0.31296 -0.44622 0.50915 D12 -2.48546 -0.00677 0.01243 -0.14206 -0.12888 -2.61434 Item Value Threshold Converged? Maximum Force 0.064914 0.000450 NO RMS Force 0.015587 0.000300 NO Maximum Displacement 0.545146 0.001800 NO RMS Displacement 0.183899 0.001200 NO Predicted change in Energy=-5.892377D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.008929 -0.659290 -0.145371 2 1 0 -9.732857 -0.490547 -1.194706 3 1 0 -11.081733 -0.836431 0.011487 4 6 0 -9.166967 -0.560232 0.857368 5 1 0 -9.502540 -0.806451 1.884075 6 6 0 -7.748127 -0.538209 0.671408 7 1 0 -7.296981 -1.335175 1.341164 8 6 0 -6.860815 -0.179685 -0.279989 9 1 0 -6.081019 -0.812853 -0.709570 10 1 0 -6.869969 0.849716 -0.688612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098087 0.000000 3 H 1.098586 1.842282 0.000000 4 C 1.313087 2.129811 2.111428 0.000000 5 H 2.096840 3.103504 2.449762 1.107864 0.000000 6 C 2.406868 2.724667 3.411357 1.431144 2.149531 7 H 3.165638 3.616286 4.042416 2.081212 2.332122 8 C 3.187282 3.030176 4.281637 2.599371 3.471991 9 H 3.971194 3.697994 5.052486 3.470185 4.293465 10 H 3.524952 3.201338 4.590445 3.107122 4.036340 6 7 8 9 10 6 C 0.000000 7 H 1.134575 0.000000 8 C 1.349451 2.038023 0.000000 9 H 2.182150 2.440675 1.092486 0.000000 10 H 2.132405 3.012653 1.107575 1.840385 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526612 -0.537987 0.093621 2 1 0 -1.127053 -1.554141 0.210151 3 1 0 -2.623429 -0.483037 0.122991 4 6 0 -0.784592 0.514751 -0.162006 5 1 0 -1.250221 1.519135 -0.204029 6 6 0 0.637468 0.511210 -0.001047 7 1 0 0.916073 1.396933 0.650975 8 6 0 1.654049 -0.375701 -0.032174 9 1 0 2.388554 -0.546562 0.758290 10 1 0 1.814203 -1.005965 -0.928745 --------------------------------------------------------------------- Rotational constants (GHZ): 22.8147383 5.3116301 4.4901307 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.6874300707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998798 0.047547 -0.009985 -0.006535 Ang= 5.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.849656619817E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0064 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 -0.028637634 0.010234039 -0.026539919 2 1 0.001355280 -0.001339623 -0.000619088 3 1 -0.000623218 -0.002316888 -0.000040603 4 6 0.016847661 0.006057294 0.023977053 5 1 0.000259144 0.007694248 0.001717429 6 6 0.043479540 -0.042379876 -0.006060187 7 1 -0.005889500 0.000194107 -0.003849721 8 6 -0.028775348 0.030209458 0.005559451 9 1 0.009580388 -0.000291015 0.015947641 10 1 -0.007596313 -0.008061745 -0.010092055 ------------------------------------------------------------------- Cartesian Forces: Max 0.043479540 RMS 0.017040849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038168054 RMS 0.010821674 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.77D-02 DEPred=-5.89D-02 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 1.4270D+00 3.1761D+00 Trust test= 8.10D-01 RLast= 1.06D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00238 0.00258 0.00383 Eigenvalues --- 0.00530 0.02537 0.15286 0.15493 0.15654 Eigenvalues --- 0.15986 0.16027 0.16260 0.20567 0.22667 Eigenvalues --- 0.28291 0.31921 0.35440 0.37114 0.37225 Eigenvalues --- 0.37230 0.37230 0.37306 0.83787 RFO step: Lambda=-3.38877079D-02 EMin= 2.35445647D-03 Quartic linear search produced a step of 0.57097. Iteration 1 RMS(Cart)= 0.13288130 RMS(Int)= 0.11063579 Iteration 2 RMS(Cart)= 0.09034233 RMS(Int)= 0.04017967 Iteration 3 RMS(Cart)= 0.04685438 RMS(Int)= 0.00595745 Iteration 4 RMS(Cart)= 0.00233634 RMS(Int)= 0.00553565 Iteration 5 RMS(Cart)= 0.00000301 RMS(Int)= 0.00553565 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00553565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07508 0.00073 -0.01190 0.00579 -0.00611 2.06897 R2 2.07603 0.00098 -0.01121 0.00599 -0.00522 2.07080 R3 2.48137 0.03817 -0.07839 0.12810 0.04970 2.53108 R4 2.09356 -0.00020 -0.01036 0.00057 -0.00979 2.08377 R5 2.70447 0.01020 -0.02116 0.03626 0.01510 2.71957 R6 2.14404 -0.00475 -0.00540 -0.01540 -0.02080 2.12324 R7 2.55009 -0.01986 -0.00503 -0.09450 -0.09953 2.45056 R8 2.06450 0.00074 -0.00518 0.00403 -0.00115 2.06335 R9 2.09301 -0.00371 -0.00673 -0.00983 -0.01656 2.07645 A1 1.98967 0.00059 0.02302 0.00663 0.02132 2.01099 A2 2.16150 -0.00116 0.00499 -0.01343 -0.01676 2.14474 A3 2.12856 0.00081 0.01004 -0.00377 -0.00205 2.12651 A4 2.09061 -0.00019 0.02603 0.00446 0.01802 2.10863 A5 2.13842 0.00577 0.00388 0.02397 0.01538 2.15380 A6 2.00880 -0.00324 0.02874 -0.00949 0.00670 2.01550 A7 1.88252 0.00903 0.01683 0.05508 0.06432 1.94684 A8 2.41521 -0.02018 -0.00818 -0.09308 -0.10857 2.30663 A9 1.91915 0.01191 0.03654 0.06670 0.09604 2.01519 A10 2.20506 -0.01081 -0.01264 -0.06608 -0.08602 2.11904 A11 2.09625 0.00762 0.02487 0.03967 0.05725 2.15349 A12 1.98176 0.00317 0.00716 0.02887 0.02873 2.01049 D1 -3.07533 -0.00245 0.00617 -0.10139 -0.09563 3.11222 D2 -0.26848 0.00528 0.15878 -0.03543 0.12408 -0.14440 D3 0.16091 -0.00577 -0.18329 0.04280 -0.14123 0.01968 D4 2.96776 0.00196 -0.03068 0.10875 0.07849 3.04625 D5 -2.22422 -0.00849 -0.14981 -0.10144 -0.25039 -2.47461 D6 0.47252 -0.00037 -0.02053 0.02086 -0.00053 0.47199 D7 0.59707 -0.00064 -0.00414 -0.03622 -0.03950 0.55757 D8 -2.98938 0.00747 0.12514 0.08608 0.21036 -2.77902 D9 -2.18156 -0.01819 -0.38089 -0.23203 -0.61423 -2.79579 D10 0.97813 -0.01676 -0.19970 -0.41077 -0.61190 0.36624 D11 0.50915 -0.01064 -0.25477 -0.11096 -0.36431 0.14484 D12 -2.61434 -0.00920 -0.07358 -0.28970 -0.36197 -2.97632 Item Value Threshold Converged? Maximum Force 0.038168 0.000450 NO RMS Force 0.010822 0.000300 NO Maximum Displacement 0.698440 0.001800 NO RMS Displacement 0.241912 0.001200 NO Predicted change in Energy=-3.522934D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.998437 -0.574754 -0.163812 2 1 0 -9.695398 -0.380201 -1.197747 3 1 0 -11.079495 -0.647218 0.000161 4 6 0 -9.123008 -0.664935 0.845868 5 1 0 -9.468145 -0.834717 1.879290 6 6 0 -7.696404 -0.688477 0.657854 7 1 0 -7.197641 -1.397417 1.372731 8 6 0 -6.933137 -0.206981 -0.273395 9 1 0 -5.918704 -0.580341 -0.427441 10 1 0 -7.239567 0.605881 -0.946254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094854 0.000000 3 H 1.095821 1.849866 0.000000 4 C 1.339388 2.141276 2.131519 0.000000 5 H 2.126748 3.118715 2.482485 1.102682 0.000000 6 C 2.446921 2.744861 3.446675 1.439133 2.156932 7 H 3.298818 3.725705 4.185157 2.126301 2.393412 8 C 3.089229 2.917965 4.178628 2.501601 3.384431 9 H 4.088246 3.859643 5.178907 3.449063 4.240783 10 H 3.101206 2.658328 4.148615 2.893790 3.876284 6 7 8 9 10 6 C 0.000000 7 H 1.123570 0.000000 8 C 1.296780 2.048616 0.000000 9 H 2.085611 2.354551 1.091879 0.000000 10 H 2.111214 3.064743 1.098811 1.849586 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527865 -0.506906 0.093465 2 1 0 -1.138399 -1.512712 0.281551 3 1 0 -2.620068 -0.429861 0.048964 4 6 0 -0.735489 0.551053 -0.122928 5 1 0 -1.164775 1.544084 -0.336258 6 6 0 0.694212 0.516179 0.037822 7 1 0 1.082776 1.471673 0.483310 8 6 0 1.557242 -0.447300 -0.054512 9 1 0 2.546507 -0.370789 0.401231 10 1 0 1.365355 -1.380546 -0.601884 --------------------------------------------------------------------- Rotational constants (GHZ): 22.2186555 5.6238826 4.5925626 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0309362457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999359 0.027935 -0.008784 0.020575 Ang= 4.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.569726639789E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0042 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 0.001809576 0.005250324 0.007415229 2 1 0.001142064 -0.001718049 -0.001907921 3 1 -0.001227028 -0.000534888 0.000031307 4 6 -0.010267611 0.005915017 -0.006843083 5 1 -0.000522805 0.000911110 0.000832618 6 6 -0.013947790 -0.043671029 0.043966046 7 1 -0.004682189 0.002213115 -0.000418564 8 6 0.020689622 0.030693231 -0.039735567 9 1 0.008089870 0.003807810 0.001600800 10 1 -0.001083708 -0.002866641 -0.004940865 ------------------------------------------------------------------- Cartesian Forces: Max 0.043966046 RMS 0.015717953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058980871 RMS 0.011228437 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= -2.80D-02 DEPred=-3.52D-02 R= 7.95D-01 TightC=F SS= 1.41D+00 RLast= 1.11D+00 DXNew= 2.4000D+00 3.3218D+00 Trust test= 7.95D-01 RLast= 1.11D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00238 0.00257 0.00306 Eigenvalues --- 0.00509 0.01822 0.15254 0.15542 0.15947 Eigenvalues --- 0.15995 0.16037 0.16209 0.19933 0.21719 Eigenvalues --- 0.28368 0.35313 0.37042 0.37172 0.37225 Eigenvalues --- 0.37229 0.37231 0.50618 0.80709 RFO step: Lambda=-1.97557113D-02 EMin= 2.35408611D-03 Quartic linear search produced a step of 0.25464. Iteration 1 RMS(Cart)= 0.11887384 RMS(Int)= 0.05018048 Iteration 2 RMS(Cart)= 0.05678165 RMS(Int)= 0.00450789 Iteration 3 RMS(Cart)= 0.00354145 RMS(Int)= 0.00332314 Iteration 4 RMS(Cart)= 0.00001004 RMS(Int)= 0.00332313 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00332313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06897 0.00181 -0.00156 0.00059 -0.00096 2.06801 R2 2.07080 0.00125 -0.00133 -0.00091 -0.00224 2.06856 R3 2.53108 -0.00510 0.01266 -0.02673 -0.01407 2.51700 R4 2.08377 0.00080 -0.00249 -0.00425 -0.00674 2.07702 R5 2.71957 0.00909 0.00384 0.03200 0.03585 2.75541 R6 2.12324 -0.00374 -0.00530 -0.02048 -0.02578 2.09746 R7 2.45056 0.05898 -0.02535 0.17464 0.14930 2.59986 R8 2.06335 0.00599 -0.00029 0.01339 0.01309 2.07645 R9 2.07645 0.00121 -0.00422 -0.00377 -0.00799 2.06846 A1 2.01099 0.00030 0.00543 0.01188 0.01722 2.02821 A2 2.14474 -0.00071 -0.00427 -0.01149 -0.01584 2.12890 A3 2.12651 0.00050 -0.00052 -0.00134 -0.00196 2.12455 A4 2.10863 -0.00148 0.00459 -0.00329 -0.00098 2.10765 A5 2.15380 0.00257 0.00392 0.00063 0.00226 2.15606 A6 2.01550 -0.00088 0.00171 0.00363 0.00305 2.01855 A7 1.94684 0.00395 0.01638 0.03410 0.04055 1.98739 A8 2.30663 -0.01389 -0.02765 -0.08609 -0.12379 2.18284 A9 2.01519 0.01049 0.02446 0.08138 0.09556 2.11075 A10 2.11904 0.00209 -0.02190 -0.00727 -0.02929 2.08975 A11 2.15349 0.00042 0.01458 0.01068 0.02514 2.17863 A12 2.01049 -0.00252 0.00732 -0.00291 0.00428 2.01477 D1 3.11222 0.00073 -0.02435 0.02361 -0.00081 3.11142 D2 -0.14440 0.00290 0.03160 0.03441 0.06608 -0.07832 D3 0.01968 -0.00149 -0.03596 0.04778 0.01175 0.03143 D4 3.04625 0.00068 0.01999 0.05858 0.07863 3.12488 D5 -2.47461 -0.00402 -0.06376 -0.12303 -0.18422 -2.65883 D6 0.47199 0.00126 -0.00014 0.08440 0.08174 0.55373 D7 0.55757 -0.00201 -0.01006 -0.11317 -0.12070 0.43687 D8 -2.77902 0.00327 0.05357 0.09427 0.14526 -2.63376 D9 -2.79579 -0.00803 -0.15641 -0.23643 -0.39493 3.09246 D10 0.36624 -0.00717 -0.15581 -0.26723 -0.42514 -0.05891 D11 0.14484 -0.00329 -0.09277 -0.02763 -0.11830 0.02654 D12 -2.97632 -0.00242 -0.09217 -0.05843 -0.14851 -3.12483 Item Value Threshold Converged? Maximum Force 0.058981 0.000450 NO RMS Force 0.011228 0.000300 NO Maximum Displacement 0.497925 0.001800 NO RMS Displacement 0.159120 0.001200 NO Predicted change in Energy=-1.427952D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.978999 -0.536528 -0.157856 2 1 0 -9.639050 -0.378872 -1.186043 3 1 0 -11.058662 -0.470077 0.009895 4 6 0 -9.124815 -0.729830 0.845673 5 1 0 -9.487085 -0.858104 1.875409 6 6 0 -7.682503 -0.844511 0.665000 7 1 0 -7.179579 -1.455698 1.443115 8 6 0 -6.954750 -0.203974 -0.311151 9 1 0 -5.862102 -0.316851 -0.338701 10 1 0 -7.382392 0.425285 -1.098088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094344 0.000000 3 H 1.094636 1.858462 0.000000 4 C 1.331941 2.124965 2.122677 0.000000 5 H 2.116497 3.102458 2.469932 1.099113 0.000000 6 C 2.458829 2.733360 3.459452 1.458101 2.172968 7 H 3.353317 3.757795 4.251218 2.160501 2.422516 8 C 3.046338 2.828691 4.125043 2.514747 3.409055 9 H 4.126718 3.871327 5.210493 3.495511 4.282026 10 H 2.924292 2.397271 3.942621 2.854564 3.862448 6 7 8 9 10 6 C 0.000000 7 H 1.109930 0.000000 8 C 1.375785 2.166751 0.000000 9 H 2.144692 2.491503 1.098808 0.000000 10 H 2.193383 3.168113 1.094584 1.854378 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504269 -0.516378 0.081176 2 1 0 -1.076887 -1.487494 0.349253 3 1 0 -2.587059 -0.491959 -0.077564 4 6 0 -0.743966 0.560546 -0.109192 5 1 0 -1.191774 1.519550 -0.405552 6 6 0 0.697513 0.577781 0.109672 7 1 0 1.098609 1.576359 0.381532 8 6 0 1.537981 -0.495633 -0.075208 9 1 0 2.619922 -0.372274 0.071652 10 1 0 1.213633 -1.502082 -0.358004 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5104985 5.7434237 4.5686999 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.7563575314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.009314 -0.002834 0.000457 Ang= 1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.519809597456E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0039 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 -0.001772000 0.005925207 0.000822550 2 1 -0.000894072 -0.001731159 -0.003388971 3 1 -0.002292564 -0.000666586 -0.001209592 4 6 0.012814438 -0.004457999 -0.006273559 5 1 0.000350235 -0.000575192 0.003038445 6 6 0.020451982 0.028757496 -0.028612884 7 1 0.000109206 0.002778899 -0.005906141 8 6 -0.024589426 -0.029446409 0.039781392 9 1 -0.001386835 0.000171499 -0.000750879 10 1 -0.002790963 -0.000755757 0.002499639 ------------------------------------------------------------------- Cartesian Forces: Max 0.039781392 RMS 0.013506175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058665357 RMS 0.010656207 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= -4.99D-03 DEPred=-1.43D-02 R= 3.50D-01 Trust test= 3.50D-01 RLast= 7.16D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00241 0.00246 0.00294 Eigenvalues --- 0.00589 0.02237 0.15370 0.15733 0.15993 Eigenvalues --- 0.16001 0.16065 0.16456 0.18937 0.21372 Eigenvalues --- 0.28433 0.35370 0.36783 0.37175 0.37193 Eigenvalues --- 0.37230 0.37239 0.72547 0.80715 RFO step: Lambda=-3.40794996D-03 EMin= 2.35704356D-03 Quartic linear search produced a step of -0.34407. Iteration 1 RMS(Cart)= 0.05875415 RMS(Int)= 0.03042485 Iteration 2 RMS(Cart)= 0.03050934 RMS(Int)= 0.00694591 Iteration 3 RMS(Cart)= 0.00155190 RMS(Int)= 0.00675479 Iteration 4 RMS(Cart)= 0.00000940 RMS(Int)= 0.00675478 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00675478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06801 0.00266 0.00033 0.00543 0.00576 2.07377 R2 2.06856 0.00204 0.00077 0.00342 0.00419 2.07275 R3 2.51700 0.00654 0.00484 -0.00174 0.00310 2.52011 R4 2.07702 0.00280 0.00232 0.00153 0.00385 2.08088 R5 2.75541 -0.00910 -0.01233 0.00174 -0.01059 2.74482 R6 2.09746 -0.00562 0.00887 -0.02406 -0.01519 2.08227 R7 2.59986 -0.05867 -0.05137 -0.02500 -0.07637 2.52349 R8 2.07645 -0.00138 -0.00451 0.00748 0.00298 2.07942 R9 2.06846 -0.00114 0.00275 -0.00506 -0.00231 2.06615 A1 2.02821 -0.00213 -0.00593 0.00972 -0.01897 2.00924 A2 2.12890 0.00145 0.00545 0.00242 -0.01373 2.11517 A3 2.12455 0.00083 0.00067 0.00791 -0.01301 2.11154 A4 2.10765 -0.00030 0.00034 -0.00241 -0.00222 2.10543 A5 2.15606 0.00344 -0.00078 0.01500 0.01407 2.17013 A6 2.01855 -0.00311 -0.00105 -0.00974 -0.01093 2.00762 A7 1.98739 0.00474 -0.01395 0.03641 0.02443 2.01182 A8 2.18284 -0.00282 0.04259 -0.08379 -0.03925 2.14359 A9 2.11075 -0.00183 -0.03288 0.04768 0.01672 2.12747 A10 2.08975 0.00337 0.01008 -0.00254 0.00758 2.09733 A11 2.17863 -0.00540 -0.00865 -0.00732 -0.01593 2.16270 A12 2.01477 0.00203 -0.00147 0.00976 0.00832 2.02309 D1 3.11142 0.00165 0.00028 0.29432 0.29146 -2.88031 D2 -0.07832 0.00246 -0.02274 0.36842 0.34266 0.26434 D3 0.03143 -0.00133 -0.00404 -0.11033 -0.11134 -0.07991 D4 3.12488 -0.00052 -0.02706 -0.03623 -0.06014 3.06474 D5 -2.65883 0.00008 0.06338 -0.08014 -0.01751 -2.67634 D6 0.55373 -0.00148 -0.02813 -0.08745 -0.11470 0.43903 D7 0.43687 0.00091 0.04153 -0.00936 0.03129 0.46816 D8 -2.63376 -0.00065 -0.04998 -0.01668 -0.06591 -2.69966 D9 3.09246 0.00136 0.13588 -0.04615 0.09052 -3.10020 D10 -0.05891 0.00148 0.14628 -0.05900 0.08806 0.02916 D11 0.02654 -0.00054 0.04070 -0.05301 -0.01309 0.01345 D12 -3.12483 -0.00043 0.05110 -0.06586 -0.01554 -3.14037 Item Value Threshold Converged? Maximum Force 0.058665 0.000450 NO RMS Force 0.010656 0.000300 NO Maximum Displacement 0.246447 0.001800 NO RMS Displacement 0.074095 0.001200 NO Predicted change in Energy=-3.950463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.943848 -0.437221 -0.163181 2 1 0 -9.624013 -0.509286 -1.210453 3 1 0 -11.029450 -0.440879 -0.006537 4 6 0 -9.105169 -0.715024 0.835761 5 1 0 -9.483616 -0.880380 1.856531 6 6 0 -7.663867 -0.820761 0.690106 7 1 0 -7.163395 -1.471967 1.424696 8 6 0 -6.987195 -0.201858 -0.280610 9 1 0 -5.899930 -0.343421 -0.373667 10 1 0 -7.449454 0.451637 -1.025392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097391 0.000000 3 H 1.096851 1.851850 0.000000 4 C 1.333583 2.120971 2.118367 0.000000 5 H 2.118358 3.092542 2.460445 1.101152 0.000000 6 C 2.464450 2.747965 3.457856 1.452497 2.162311 7 H 3.364962 3.731675 4.249465 2.165708 2.433081 8 C 2.968330 2.812815 4.058580 2.448558 3.355575 9 H 4.050479 3.820539 5.143565 3.445920 4.254987 10 H 2.784866 2.384602 3.827665 2.750706 3.770619 6 7 8 9 10 6 C 0.000000 7 H 1.101891 0.000000 8 C 1.335371 2.133610 0.000000 9 H 2.114461 2.470642 1.100384 0.000000 10 H 2.146603 3.128101 1.093362 1.859540 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484600 -0.513424 0.037322 2 1 0 -1.110112 -1.421529 0.526577 3 1 0 -2.576381 -0.443293 -0.041274 4 6 0 -0.716157 0.568918 -0.091030 5 1 0 -1.158045 1.542882 -0.353071 6 6 0 0.725007 0.576710 0.089892 7 1 0 1.154509 1.541861 0.403220 8 6 0 1.481467 -0.510771 -0.078540 9 1 0 2.564975 -0.464989 0.107903 10 1 0 1.090752 -1.483530 -0.389219 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5062109 5.9649913 4.7086373 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1364576907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.000534 -0.001287 0.010057 Ang= -1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.524145143859E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0039 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 -0.004146033 -0.025045295 -0.002679069 2 1 0.000408596 0.011576681 -0.001738131 3 1 -0.001150000 0.007147695 -0.000310501 4 6 0.003967685 0.004459983 0.004721726 5 1 -0.000435304 0.002503243 0.002760697 6 6 -0.006208530 0.000169482 -0.005011797 7 1 0.001156400 0.000788123 0.000529853 8 6 0.008267420 -0.005478287 0.003886030 9 1 -0.000590532 0.002660010 -0.001226095 10 1 -0.001269701 0.001218365 -0.000932713 ------------------------------------------------------------------- Cartesian Forces: Max 0.025045295 RMS 0.006070818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010644254 RMS 0.003763843 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 4.34D-04 DEPred=-3.95D-03 R=-1.10D-01 Trust test=-1.10D-01 RLast= 5.13D-01 DXMaxT set to 1.20D+00 ITU= -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52457. Iteration 1 RMS(Cart)= 0.03814581 RMS(Int)= 0.00293075 Iteration 2 RMS(Cart)= 0.00248595 RMS(Int)= 0.00165621 Iteration 3 RMS(Cart)= 0.00000552 RMS(Int)= 0.00165620 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00165620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07377 0.00102 -0.00302 0.00000 -0.00302 2.07075 R2 2.07275 0.00107 -0.00220 0.00000 -0.00220 2.07055 R3 2.52011 0.00530 -0.00163 0.00000 -0.00163 2.51848 R4 2.08088 0.00233 -0.00202 0.00000 -0.00202 2.07885 R5 2.74482 0.00167 0.00556 0.00000 0.00556 2.75038 R6 2.08227 0.00041 0.00797 0.00000 0.00797 2.09024 R7 2.52349 0.00125 0.04006 0.00000 0.04006 2.56355 R8 2.07942 -0.00082 -0.00156 0.00000 -0.00156 2.07786 R9 2.06615 0.00190 0.00121 0.00000 0.00121 2.06737 A1 2.00924 -0.00235 0.00995 0.00000 0.01545 2.02469 A2 2.11517 0.00487 0.00720 0.00000 0.01266 2.12783 A3 2.11154 0.00235 0.00683 0.00000 0.01228 2.12382 A4 2.10543 -0.00078 0.00116 0.00000 0.00125 2.10668 A5 2.17013 0.00177 -0.00738 0.00000 -0.00729 2.16284 A6 2.00762 -0.00099 0.00574 0.00000 0.00582 2.01344 A7 2.01182 -0.00215 -0.01281 0.00000 -0.01247 1.99935 A8 2.14359 0.00630 0.02059 0.00000 0.02093 2.16452 A9 2.12747 -0.00412 -0.00877 0.00000 -0.00843 2.11904 A10 2.09733 0.00398 -0.00398 0.00000 -0.00398 2.09335 A11 2.16270 -0.00256 0.00836 0.00000 0.00836 2.17106 A12 2.02309 -0.00141 -0.00437 0.00000 -0.00437 2.01873 D1 -2.88031 -0.01064 -0.15289 0.00000 -0.15259 -3.03290 D2 0.26434 -0.00978 -0.17975 0.00000 -0.17947 0.08487 D3 -0.07991 0.00595 0.05841 0.00000 0.05813 -0.02178 D4 3.06474 0.00681 0.03155 0.00000 0.03125 3.09599 D5 -2.67634 -0.00119 0.00918 0.00000 0.00916 -2.66717 D6 0.43903 0.00014 0.06017 0.00000 0.06017 0.49919 D7 0.46816 -0.00037 -0.01641 0.00000 -0.01641 0.45175 D8 -2.69966 0.00096 0.03457 0.00000 0.03459 -2.66507 D9 -3.10020 -0.00186 -0.04748 0.00000 -0.04748 3.13550 D10 0.02916 -0.00054 -0.04620 0.00000 -0.04619 -0.01703 D11 0.01345 -0.00039 0.00687 0.00000 0.00686 0.02031 D12 -3.14037 0.00092 0.00815 0.00000 0.00815 -3.13222 Item Value Threshold Converged? Maximum Force 0.010644 0.000450 NO RMS Force 0.003764 0.000300 NO Maximum Displacement 0.129454 0.001800 NO RMS Displacement 0.038616 0.001200 NO Predicted change in Energy=-1.774091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.963023 -0.489509 -0.158878 2 1 0 -9.628768 -0.440782 -1.201308 3 1 0 -11.046546 -0.455277 0.000311 4 6 0 -9.115377 -0.723206 0.842634 5 1 0 -9.484622 -0.869116 1.868573 6 6 0 -7.673551 -0.833401 0.677429 7 1 0 -7.171017 -1.464069 1.434524 8 6 0 -6.970861 -0.202773 -0.296645 9 1 0 -5.880191 -0.329086 -0.355900 10 1 0 -7.415981 0.438059 -1.063485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095792 0.000000 3 H 1.095689 1.858546 0.000000 4 C 1.332721 2.126272 2.123843 0.000000 5 H 2.117434 3.102969 2.470075 1.100083 0.000000 6 C 2.461575 2.739832 3.461006 1.455437 2.167966 7 H 3.359166 3.746367 4.253746 2.163272 2.427990 8 C 3.009025 2.817718 4.094283 2.483496 3.383958 9 H 4.090730 3.844349 5.180158 3.472498 4.269875 10 H 2.857642 2.384908 3.887250 2.805312 3.819024 6 7 8 9 10 6 C 0.000000 7 H 1.106108 0.000000 8 C 1.356571 2.151249 0.000000 9 H 2.130316 2.481942 1.099557 0.000000 10 H 2.171114 3.149309 1.094003 1.856836 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494988 -0.514611 0.060070 2 1 0 -1.089106 -1.460913 0.434946 3 1 0 -2.583250 -0.472701 -0.060193 4 6 0 -0.730850 0.565424 -0.100444 5 1 0 -1.175819 1.531765 -0.380391 6 6 0 0.710589 0.577702 0.100547 7 1 0 1.125569 1.560462 0.392863 8 6 0 1.510884 -0.503145 -0.077173 9 1 0 2.594476 -0.416818 0.088370 10 1 0 1.154316 -1.494019 -0.373600 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4889600 5.8492270 4.6336144 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9319189197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000420 -0.000660 0.004696 Ang= -0.55 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000082 0.000622 -0.005363 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.502691396779E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0038 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 -0.002272920 -0.008772857 -0.001225092 2 1 -0.000618518 0.004508742 -0.001727568 3 1 -0.001296779 0.002976308 -0.000661932 4 6 0.008204434 -0.000029174 -0.001679094 5 1 -0.000040137 0.000906078 0.002809659 6 6 0.008103098 0.015701029 -0.018518574 7 1 0.000555695 0.001934960 -0.002881353 8 6 -0.009556122 -0.018728484 0.023921955 9 1 -0.001047943 0.001349369 -0.000979124 10 1 -0.002030809 0.000154028 0.000941122 ------------------------------------------------------------------- Cartesian Forces: Max 0.023921955 RMS 0.007932792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031701809 RMS 0.005966449 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 ITU= 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00237 0.00239 0.00277 0.00424 Eigenvalues --- 0.01956 0.02171 0.13812 0.15425 0.15916 Eigenvalues --- 0.16007 0.16012 0.16109 0.18983 0.21202 Eigenvalues --- 0.28394 0.35076 0.36329 0.37042 0.37187 Eigenvalues --- 0.37203 0.37230 0.42003 0.80862 RFO step: Lambda=-1.04701974D-02 EMin= 2.26437654D-03 Quartic linear search produced a step of 0.00182. Iteration 1 RMS(Cart)= 0.08093681 RMS(Int)= 0.01861530 Iteration 2 RMS(Cart)= 0.01488701 RMS(Int)= 0.00793476 Iteration 3 RMS(Cart)= 0.00037989 RMS(Int)= 0.00792155 Iteration 4 RMS(Cart)= 0.00000607 RMS(Int)= 0.00792155 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00792155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07075 0.00166 0.00000 0.01402 0.01403 2.08478 R2 2.07055 0.00128 0.00000 0.01124 0.01124 2.08179 R3 2.51848 0.00515 0.00000 0.01397 0.01397 2.53245 R4 2.07885 0.00251 0.00000 0.02152 0.02152 2.10038 R5 2.75038 -0.00425 -0.00001 -0.04618 -0.04619 2.70419 R6 2.09024 -0.00282 -0.00001 -0.00785 -0.00786 2.08238 R7 2.56355 -0.03170 -0.00007 -0.18310 -0.18317 2.38038 R8 2.07786 -0.00114 0.00000 -0.00139 -0.00139 2.07647 R9 2.06737 0.00026 0.00000 0.00889 0.00889 2.07626 A1 2.02469 -0.00204 -0.00001 -0.02788 -0.05455 1.97014 A2 2.12783 0.00189 0.00000 0.04444 0.01886 2.14669 A3 2.12382 0.00083 0.00000 0.03085 0.00524 2.12906 A4 2.10668 -0.00051 0.00000 -0.00458 -0.00525 2.10143 A5 2.16284 0.00259 0.00001 0.03649 0.03584 2.19867 A6 2.01344 -0.00206 -0.00001 -0.03056 -0.03123 1.98221 A7 1.99935 0.00158 0.00002 0.01079 0.01077 2.01012 A8 2.16452 0.00122 -0.00003 0.04395 0.04388 2.20841 A9 2.11904 -0.00279 0.00002 -0.05440 -0.05443 2.06462 A10 2.09335 0.00368 0.00001 0.08783 0.08612 2.17947 A11 2.17106 -0.00409 -0.00001 -0.07223 -0.07396 2.09710 A12 2.01873 0.00042 0.00001 -0.01460 -0.01631 2.00242 D1 -3.03290 -0.00419 0.00025 -0.28936 -0.28615 2.96413 D2 0.08487 -0.00335 0.00030 -0.21805 -0.21442 -0.12956 D3 -0.02178 0.00209 -0.00010 0.15853 0.15510 0.13332 D4 3.09599 0.00293 -0.00005 0.22984 0.22682 -2.96038 D5 -2.66717 -0.00047 -0.00002 -0.05503 -0.05468 -2.72185 D6 0.49919 -0.00076 -0.00010 -0.06953 -0.06958 0.42962 D7 0.45175 0.00033 0.00003 0.01309 0.01306 0.46481 D8 -2.66507 0.00005 -0.00006 -0.00141 -0.00184 -2.66691 D9 3.13550 -0.00013 0.00008 -0.01913 -0.01914 3.11637 D10 -0.01703 0.00056 0.00008 0.09556 0.09542 0.07838 D11 0.02031 -0.00049 -0.00001 -0.03560 -0.03539 -0.01508 D12 -3.13222 0.00020 -0.00001 0.07910 0.07916 -3.05306 Item Value Threshold Converged? Maximum Force 0.031702 0.000450 NO RMS Force 0.005966 0.000300 NO Maximum Displacement 0.227726 0.001800 NO RMS Displacement 0.088803 0.001200 NO Predicted change in Energy=-6.910270D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.970953 -0.584570 -0.192759 2 1 0 -9.672519 -0.320275 -1.221433 3 1 0 -11.038401 -0.397381 0.005026 4 6 0 -9.088027 -0.773740 0.797477 5 1 0 -9.434585 -0.871897 1.848967 6 6 0 -7.664447 -0.814886 0.657926 7 1 0 -7.131976 -1.369644 1.447232 8 6 0 -6.984920 -0.278743 -0.257220 9 1 0 -5.888639 -0.308773 -0.325587 10 1 0 -7.475471 0.350749 -1.012374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103216 0.000000 3 H 1.101637 1.837330 0.000000 4 C 1.340116 2.150177 2.138593 0.000000 5 H 2.130468 3.128619 2.489479 1.111472 0.000000 6 C 2.469146 2.794456 3.461814 1.430996 2.134296 7 H 3.371305 3.831097 4.276144 2.145558 2.389802 8 C 3.002345 2.855629 4.063687 2.404260 3.284618 9 H 4.093775 3.888498 5.161124 3.422507 4.197563 10 H 2.788193 2.306728 3.780115 2.672148 3.676992 6 7 8 9 10 6 C 0.000000 7 H 1.101946 0.000000 8 C 1.259642 2.029002 0.000000 9 H 2.092114 2.411270 1.098822 0.000000 10 H 2.045561 3.021159 1.098707 1.850590 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525896 -0.461530 0.096090 2 1 0 -1.183735 -1.499407 0.247161 3 1 0 -2.587492 -0.398040 -0.191290 4 6 0 -0.683766 0.568250 -0.066022 5 1 0 -1.065958 1.563161 -0.381379 6 6 0 0.739227 0.521097 0.077567 7 1 0 1.218380 1.484276 0.316279 8 6 0 1.472635 -0.494854 -0.051478 9 1 0 2.567393 -0.495540 0.042937 10 1 0 1.038219 -1.452231 -0.370649 --------------------------------------------------------------------- Rotational constants (GHZ): 22.1244632 5.9168487 4.7334843 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4848943724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 -0.005485 0.000132 0.016170 Ang= -1.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.619797125198E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0046 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 0.004558472 0.022513020 0.006262289 2 1 0.000508012 -0.009582988 0.001096284 3 1 0.000793770 -0.009418848 0.000045175 4 6 -0.030328896 0.001328337 0.004392714 5 1 -0.001518016 -0.002767320 -0.004135920 6 6 -0.041201283 -0.058358110 0.084496716 7 1 -0.000879526 -0.006190783 0.007804478 8 6 0.064043821 0.062384062 -0.089631616 9 1 0.001096112 -0.001230742 -0.001404841 10 1 0.002927533 0.001323372 -0.008925279 ------------------------------------------------------------------- Cartesian Forces: Max 0.089631616 RMS 0.031718681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.135935195 RMS 0.024554060 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 DE= 1.17D-02 DEPred=-6.91D-03 R=-1.69D+00 Trust test=-1.69D+00 RLast= 5.38D-01 DXMaxT set to 6.00D-01 ITU= -1 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75146. Iteration 1 RMS(Cart)= 0.06383093 RMS(Int)= 0.00583269 Iteration 2 RMS(Cart)= 0.00620728 RMS(Int)= 0.00143508 Iteration 3 RMS(Cart)= 0.00003058 RMS(Int)= 0.00143479 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08478 -0.00318 -0.01054 0.00000 -0.01054 2.07423 R2 2.08179 -0.00236 -0.00845 0.00000 -0.00845 2.07335 R3 2.53245 -0.00884 -0.01050 0.00000 -0.01050 2.52195 R4 2.10038 -0.00320 -0.01617 0.00000 -0.01617 2.08420 R5 2.70419 0.02666 0.03471 0.00000 0.03471 2.73890 R6 2.08238 0.00828 0.00591 0.00000 0.00591 2.08829 R7 2.38038 0.13594 0.13765 0.00000 0.13765 2.51802 R8 2.07647 0.00121 0.00104 0.00000 0.00104 2.07752 R9 2.07626 0.00559 -0.00668 0.00000 -0.00668 2.06958 A1 1.97014 0.00245 0.04099 0.00000 0.04574 2.01588 A2 2.14669 0.00045 -0.01417 0.00000 -0.00943 2.13726 A3 2.12906 0.00079 -0.00394 0.00000 0.00080 2.12987 A4 2.10143 -0.00188 0.00395 0.00000 0.00407 2.10550 A5 2.19867 -0.00126 -0.02693 0.00000 -0.02681 2.17187 A6 1.98221 0.00325 0.02347 0.00000 0.02359 2.00580 A7 2.01012 -0.00669 -0.00810 0.00000 -0.00809 2.00203 A8 2.20841 0.00191 -0.03298 0.00000 -0.03297 2.17544 A9 2.06462 0.00479 0.04090 0.00000 0.04091 2.10552 A10 2.17947 -0.00384 -0.06472 0.00000 -0.06440 2.11508 A11 2.09710 0.00914 0.05558 0.00000 0.05589 2.15300 A12 2.00242 -0.00486 0.01226 0.00000 0.01258 2.01499 D1 2.96413 0.00923 0.21503 0.00000 0.21510 -3.10395 D2 -0.12956 0.00606 0.16113 0.00000 0.16114 0.03158 D3 0.13332 -0.00618 -0.11655 0.00000 -0.11655 0.01676 D4 -2.96038 -0.00935 -0.17045 0.00000 -0.17052 -3.13090 D5 -2.72185 0.00141 0.04109 0.00000 0.04102 -2.68083 D6 0.42962 0.00123 0.05229 0.00000 0.05228 0.48189 D7 0.46481 -0.00145 -0.00982 0.00000 -0.00981 0.45500 D8 -2.66691 -0.00164 0.00138 0.00000 0.00145 -2.66546 D9 3.11637 0.00173 0.01438 0.00000 0.01441 3.13077 D10 0.07838 -0.00342 -0.07170 0.00000 -0.07167 0.00671 D11 -0.01508 0.00160 0.02659 0.00000 0.02656 0.01149 D12 -3.05306 -0.00356 -0.05949 0.00000 -0.05951 -3.11257 Item Value Threshold Converged? Maximum Force 0.135935 0.000450 NO RMS Force 0.024554 0.000300 NO Maximum Displacement 0.168659 0.001800 NO RMS Displacement 0.066286 0.001200 NO Predicted change in Energy=-2.117124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.965289 -0.513267 -0.166311 2 1 0 -9.640017 -0.409525 -1.209500 3 1 0 -11.047271 -0.440819 0.000549 4 6 0 -9.108409 -0.735917 0.832304 5 1 0 -9.471538 -0.870498 1.864991 6 6 0 -7.670749 -0.828402 0.673465 7 1 0 -7.159870 -1.440233 1.438875 8 6 0 -6.974252 -0.222149 -0.287187 9 1 0 -5.881281 -0.323613 -0.348382 10 1 0 -7.431261 0.415264 -1.051549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097637 0.000000 3 H 1.097167 1.856223 0.000000 4 C 1.334559 2.134971 2.130278 0.000000 5 H 2.120753 3.113419 2.478650 1.102913 0.000000 6 C 2.463625 2.756634 3.464670 1.449362 2.159710 7 H 3.362479 3.771920 4.263743 2.158888 2.418674 8 C 3.007602 2.827026 4.089022 2.464112 3.359862 9 H 4.092462 3.857072 5.179088 3.460978 4.253005 10 H 2.840267 2.363013 3.862036 2.772534 3.784458 6 7 8 9 10 6 C 0.000000 7 H 1.105073 0.000000 8 C 1.332480 2.120725 0.000000 9 H 2.121598 2.464937 1.099375 0.000000 10 H 2.140031 3.117488 1.095172 1.855484 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503244 -0.500576 0.068521 2 1 0 -1.113036 -1.475619 0.387639 3 1 0 -2.587571 -0.455513 -0.092666 4 6 0 -0.718855 0.567220 -0.091455 5 1 0 -1.147860 1.541704 -0.379126 6 6 0 0.718487 0.563692 0.094783 7 1 0 1.150429 1.541653 0.374436 8 6 0 1.501129 -0.501935 -0.070792 9 1 0 2.588729 -0.437824 0.076315 10 1 0 1.124210 -1.484810 -0.372937 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8685767 5.8658515 4.6559719 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0578740601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001616 0.000018 0.004219 Ang= -0.52 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.003895 -0.000113 -0.011955 Ang= 1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.489623135704E-01 A.U. after 9 cycles NFock= 8 Conv=0.34D-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 -0.000563968 -0.001138125 0.000327703 2 1 -0.000473236 0.001030144 -0.000280762 3 1 -0.000204528 -0.000096539 -0.000384195 4 6 -0.001201947 0.000531098 -0.000683177 5 1 -0.000372817 0.000065502 0.000960175 6 6 -0.000916836 -0.001171486 0.002577177 7 1 0.000118744 -0.000065539 -0.000455199 8 6 0.005023469 -0.000167890 0.000230936 9 1 -0.000639685 0.000660107 -0.001043718 10 1 -0.000769197 0.000352728 -0.001248941 ------------------------------------------------------------------- Cartesian Forces: Max 0.005023469 RMS 0.001226779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003760205 RMS 0.001110884 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 11 ITU= 0 -1 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00239 0.00278 0.00432 Eigenvalues --- 0.02166 0.04778 0.15288 0.15484 0.15998 Eigenvalues --- 0.16023 0.16054 0.16144 0.19125 0.21236 Eigenvalues --- 0.28559 0.35358 0.36748 0.37115 0.37189 Eigenvalues --- 0.37202 0.37231 0.76979 0.82273 RFO step: Lambda=-7.70191397D-04 EMin= 2.34302293D-03 Quartic linear search produced a step of -0.00097. Iteration 1 RMS(Cart)= 0.10624320 RMS(Int)= 0.00966570 Iteration 2 RMS(Cart)= 0.00998703 RMS(Int)= 0.00157684 Iteration 3 RMS(Cart)= 0.00007200 RMS(Int)= 0.00157538 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00157538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07423 0.00022 0.00000 0.00595 0.00595 2.08018 R2 2.07335 0.00014 0.00000 0.00530 0.00529 2.07864 R3 2.52195 0.00102 0.00000 0.00138 0.00138 2.52333 R4 2.08420 0.00101 -0.00001 0.00969 0.00968 2.09389 R5 2.73890 0.00281 0.00001 0.00129 0.00130 2.74019 R6 2.08829 -0.00022 0.00000 0.00567 0.00567 2.09396 R7 2.51802 0.00376 0.00004 -0.00255 -0.00250 2.51552 R8 2.07752 -0.00064 0.00000 0.00022 0.00022 2.07774 R9 2.06958 0.00140 0.00000 0.00952 0.00952 2.07909 A1 2.01588 -0.00073 0.00001 -0.01545 -0.01545 2.00044 A2 2.13726 0.00066 -0.00001 0.01163 0.01162 2.14888 A3 2.12987 0.00008 -0.00001 0.00374 0.00373 2.13360 A4 2.10550 -0.00084 0.00000 -0.00555 -0.00582 2.09969 A5 2.17187 0.00157 -0.00001 0.01434 0.01407 2.18593 A6 2.00580 -0.00073 0.00001 -0.00901 -0.00927 1.99653 A7 2.00203 -0.00031 0.00000 -0.00336 -0.00522 1.99681 A8 2.17544 0.00122 -0.00001 0.03216 0.03033 2.20577 A9 2.10552 -0.00091 0.00001 -0.02673 -0.02849 2.07703 A10 2.11508 0.00179 -0.00002 0.03615 0.03133 2.14640 A11 2.15300 -0.00103 0.00002 -0.02149 -0.02628 2.12671 A12 2.01499 -0.00076 0.00000 -0.01199 -0.01685 1.99814 D1 -3.10395 -0.00075 0.00007 -0.10967 -0.10960 3.06964 D2 0.03158 -0.00089 0.00005 -0.15529 -0.15524 -0.12366 D3 0.01676 -0.00007 -0.00004 -0.11502 -0.11505 -0.09828 D4 -3.13090 -0.00021 -0.00005 -0.16063 -0.16069 2.99160 D5 -2.68083 0.00002 0.00001 0.01748 0.01786 -2.66297 D6 0.48189 -0.00025 0.00002 -0.09525 -0.09562 0.38627 D7 0.45500 -0.00012 0.00000 -0.02579 -0.02540 0.42960 D8 -2.66546 -0.00039 0.00000 -0.13852 -0.13889 -2.80435 D9 3.13077 0.00029 0.00000 0.10090 0.10014 -3.05227 D10 0.00671 -0.00033 -0.00002 -0.09187 -0.09199 -0.08528 D11 0.01149 -0.00001 0.00001 -0.01845 -0.01834 -0.00685 D12 -3.11257 -0.00063 -0.00002 -0.21121 -0.21047 2.96014 Item Value Threshold Converged? Maximum Force 0.003760 0.000450 NO RMS Force 0.001111 0.000300 NO Maximum Displacement 0.394629 0.001800 NO RMS Displacement 0.107855 0.001200 NO Predicted change in Energy=-4.341655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.973066 -0.483946 -0.155115 2 1 0 -9.656263 -0.200696 -1.170561 3 1 0 -11.060408 -0.590133 -0.027278 4 6 0 -9.113057 -0.711253 0.840733 5 1 0 -9.484664 -0.927201 1.862017 6 6 0 -7.670370 -0.764216 0.704751 7 1 0 -7.162695 -1.401101 1.456064 8 6 0 -6.948430 -0.215071 -0.269527 9 1 0 -5.862335 -0.358274 -0.363174 10 1 0 -7.418651 0.282731 -1.130655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100785 0.000000 3 H 1.099969 1.852129 0.000000 4 C 1.335289 2.145005 2.135484 0.000000 5 H 2.122223 3.123105 2.483147 1.108037 0.000000 6 C 2.473929 2.788928 3.472539 1.450049 2.158122 7 H 3.366787 3.815496 4.248546 2.158341 2.404354 8 C 3.038717 2.853844 4.136148 2.482837 3.388670 9 H 4.117911 3.882086 5.214073 3.484420 4.289105 10 H 2.839808 2.289586 3.904066 2.783054 3.832549 6 7 8 9 10 6 C 0.000000 7 H 1.108074 0.000000 8 C 1.331155 2.104813 0.000000 9 H 2.138748 2.467398 1.099491 0.000000 10 H 2.127951 3.097082 1.100207 1.849874 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513123 -0.504650 0.053742 2 1 0 -1.123894 -1.526029 0.184181 3 1 0 -2.610150 -0.426496 0.072587 4 6 0 -0.725045 0.564003 -0.087357 5 1 0 -1.165594 1.561525 -0.283856 6 6 0 0.718064 0.564056 0.054347 7 1 0 1.146690 1.534399 0.374571 8 6 0 1.523225 -0.489218 -0.065242 9 1 0 2.603540 -0.442381 0.133773 10 1 0 1.130680 -1.506163 -0.214200 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1184988 5.7887306 4.5874952 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9521869728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001353 0.000156 -0.001187 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.508911064280E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0038 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 -0.000206513 -0.000237534 -0.001176987 2 1 0.000033733 -0.002352763 0.001515421 3 1 0.001516657 0.003283022 0.001229611 4 6 -0.000955274 -0.000917347 0.000637763 5 1 0.000316012 -0.000881821 -0.002286376 6 6 0.001310639 -0.005557297 0.002991607 7 1 -0.001129118 0.004498282 0.003080454 8 6 -0.001411358 -0.006577975 -0.012496910 9 1 -0.001030015 0.002909783 0.003259173 10 1 0.001555236 0.005833649 0.003246243 ------------------------------------------------------------------- Cartesian Forces: Max 0.012496910 RMS 0.003527493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007635454 RMS 0.002571949 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 12 11 DE= 1.93D-03 DEPred=-4.34D-04 R=-4.44D+00 Trust test=-4.44D+00 RLast= 4.15D-01 DXMaxT set to 3.00D-01 ITU= -1 0 -1 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85800. Iteration 1 RMS(Cart)= 0.09219698 RMS(Int)= 0.00697016 Iteration 2 RMS(Cart)= 0.00722386 RMS(Int)= 0.00019368 Iteration 3 RMS(Cart)= 0.00003496 RMS(Int)= 0.00019096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08018 -0.00199 -0.00510 0.00000 -0.00510 2.07508 R2 2.07864 -0.00167 -0.00454 0.00000 -0.00454 2.07410 R3 2.52333 -0.00192 -0.00118 0.00000 -0.00118 2.52215 R4 2.09389 -0.00204 -0.00831 0.00000 -0.00831 2.08558 R5 2.74019 -0.00075 -0.00111 0.00000 -0.00111 2.73908 R6 2.09396 -0.00101 -0.00487 0.00000 -0.00487 2.08909 R7 2.51552 0.00480 0.00215 0.00000 0.00215 2.51767 R8 2.07774 -0.00167 -0.00019 0.00000 -0.00019 2.07755 R9 2.07909 -0.00057 -0.00816 0.00000 -0.00816 2.07093 A1 2.00044 0.00075 0.01325 0.00000 0.01325 2.01369 A2 2.14888 -0.00040 -0.00997 0.00000 -0.00997 2.13891 A3 2.13360 -0.00033 -0.00320 0.00000 -0.00320 2.13040 A4 2.09969 -0.00031 0.00499 0.00000 0.00502 2.10471 A5 2.18593 -0.00016 -0.01207 0.00000 -0.01204 2.17390 A6 1.99653 0.00052 0.00796 0.00000 0.00799 2.00452 A7 1.99681 -0.00015 0.00448 0.00000 0.00470 2.00151 A8 2.20577 -0.00268 -0.02603 0.00000 -0.02581 2.17996 A9 2.07703 0.00309 0.02445 0.00000 0.02467 2.10170 A10 2.14640 -0.00190 -0.02688 0.00000 -0.02629 2.12011 A11 2.12671 0.00303 0.02255 0.00000 0.02314 2.14985 A12 1.99814 0.00016 0.01446 0.00000 0.01505 2.01318 D1 3.06964 0.00099 0.09403 0.00000 0.09403 -3.11951 D2 -0.12366 0.00231 0.13320 0.00000 0.13320 0.00953 D3 -0.09828 0.00231 0.09871 0.00000 0.09871 0.00043 D4 2.99160 0.00364 0.13787 0.00000 0.13787 3.12947 D5 -2.66297 -0.00253 -0.01532 0.00000 -0.01537 -2.67834 D6 0.38627 0.00097 0.08205 0.00000 0.08210 0.46837 D7 0.42960 -0.00130 0.02180 0.00000 0.02174 0.45134 D8 -2.80435 0.00220 0.11917 0.00000 0.11921 -2.68513 D9 -3.05227 -0.00525 -0.08592 0.00000 -0.08587 -3.13814 D10 -0.08528 0.00416 0.07893 0.00000 0.07897 -0.00631 D11 -0.00685 -0.00178 0.01574 0.00000 0.01569 0.00884 D12 2.96014 0.00764 0.18058 0.00000 0.18053 3.14068 Item Value Threshold Converged? Maximum Force 0.007635 0.000450 NO RMS Force 0.002572 0.000300 NO Maximum Displacement 0.338170 0.001800 NO RMS Displacement 0.092572 0.001200 NO Predicted change in Energy=-4.768624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.966327 -0.509135 -0.164706 2 1 0 -9.640488 -0.379648 -1.205307 3 1 0 -11.050762 -0.462199 -0.002081 4 6 0 -9.109193 -0.732529 0.833663 5 1 0 -9.473968 -0.878604 1.864985 6 6 0 -7.670710 -0.819466 0.678286 7 1 0 -7.160335 -1.434807 1.441833 8 6 0 -6.970433 -0.221474 -0.284532 9 1 0 -5.878300 -0.328643 -0.351024 10 1 0 -7.429423 0.397347 -1.063863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098084 0.000000 3 H 1.097565 1.855651 0.000000 4 C 1.334663 2.136399 2.131018 0.000000 5 H 2.120983 3.115025 2.479034 1.103641 0.000000 6 C 2.465116 2.760687 3.466308 1.449460 2.159511 7 H 3.363246 3.777813 4.262191 2.158960 2.416881 8 C 3.012057 2.828788 4.097171 2.466948 3.364511 9 H 4.096249 3.858298 5.185939 3.464864 4.259341 10 H 2.840083 2.347879 3.870439 2.774681 3.792937 6 7 8 9 10 6 C 0.000000 7 H 1.105500 0.000000 8 C 1.332292 2.118626 0.000000 9 H 2.124411 2.466080 1.099391 0.000000 10 H 2.138677 3.115719 1.095887 1.855043 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504497 -0.501552 0.066415 2 1 0 -1.112395 -1.484648 0.358933 3 1 0 -2.592409 -0.450542 -0.069585 4 6 0 -0.719973 0.566696 -0.090725 5 1 0 -1.151247 1.544736 -0.365432 6 6 0 0.718292 0.564045 0.089055 7 1 0 1.149570 1.541098 0.374529 8 6 0 1.504468 -0.499732 -0.070032 9 1 0 2.591228 -0.438557 0.084467 10 1 0 1.125515 -1.488829 -0.351191 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9061970 5.8551021 4.6451544 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0421503462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000266 0.000002 -0.000279 Ang= -0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001095 -0.000148 0.000906 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.489076946122E-01 A.U. after 8 cycles NFock= 7 Conv=0.99D-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 -0.000490203 -0.001034334 0.000152613 2 1 -0.000459993 0.000564855 0.000026073 3 1 0.000110512 0.000370514 -0.000215786 4 6 -0.001179230 0.000375456 -0.000486450 5 1 -0.000286024 -0.000093807 0.000494106 6 6 -0.000504481 -0.001786521 0.002521731 7 1 -0.000083637 0.000589774 0.000017063 8 6 0.004048040 -0.000931427 -0.001620348 9 1 -0.000755384 0.000939913 -0.000387977 10 1 -0.000399599 0.001005577 -0.000501026 ------------------------------------------------------------------- Cartesian Forces: Max 0.004048040 RMS 0.001114007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003789253 RMS 0.000948406 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 Update second derivatives using D2CorX and points 8 7 10 9 12 11 13 ITU= 0 -1 0 -1 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00237 0.00258 0.00315 0.01995 Eigenvalues --- 0.03972 0.04845 0.14984 0.15368 0.15970 Eigenvalues --- 0.16012 0.16067 0.16096 0.19153 0.20977 Eigenvalues --- 0.28229 0.35539 0.36643 0.36937 0.37190 Eigenvalues --- 0.37217 0.37235 0.77563 0.82010 RFO step: Lambda=-2.00421911D-04 EMin= 2.13555474D-03 Quartic linear search produced a step of -0.00008. Iteration 1 RMS(Cart)= 0.04775072 RMS(Int)= 0.00147293 Iteration 2 RMS(Cart)= 0.00148360 RMS(Int)= 0.00035829 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00035829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07508 -0.00009 0.00000 0.00037 0.00037 2.07545 R2 2.07410 -0.00013 0.00000 0.00012 0.00012 2.07422 R3 2.52215 0.00055 0.00000 0.00248 0.00248 2.52463 R4 2.08558 0.00057 0.00000 0.00224 0.00224 2.08782 R5 2.73908 0.00230 0.00000 0.00888 0.00888 2.74796 R6 2.08909 -0.00036 0.00000 -0.00220 -0.00220 2.08689 R7 2.51767 0.00379 0.00000 0.00450 0.00450 2.52217 R8 2.07755 -0.00082 0.00000 -0.00227 -0.00227 2.07528 R9 2.07093 0.00109 0.00000 0.00328 0.00328 2.07420 A1 2.01369 -0.00052 0.00000 -0.00256 -0.00260 2.01109 A2 2.13891 0.00052 0.00000 0.00295 0.00292 2.14183 A3 2.13040 0.00002 0.00000 -0.00011 -0.00015 2.13025 A4 2.10471 -0.00076 0.00000 -0.00454 -0.00473 2.09998 A5 2.17390 0.00131 0.00000 0.00803 0.00784 2.18174 A6 2.00452 -0.00055 0.00000 -0.00386 -0.00404 2.00047 A7 2.00151 -0.00030 0.00000 0.00189 0.00158 2.00309 A8 2.17996 0.00066 0.00000 -0.00120 -0.00151 2.17846 A9 2.10170 -0.00036 0.00000 -0.00048 -0.00079 2.10091 A10 2.12011 0.00119 0.00000 0.00801 0.00688 2.12699 A11 2.14985 -0.00058 0.00000 -0.00477 -0.00590 2.14395 A12 2.01318 -0.00060 0.00000 -0.00253 -0.00366 2.00952 D1 -3.11951 -0.00049 0.00000 -0.01123 -0.01124 -3.13075 D2 0.00953 -0.00043 0.00000 -0.04939 -0.04937 -0.03984 D3 0.00043 0.00027 0.00000 0.00477 0.00476 0.00519 D4 3.12947 0.00033 0.00000 -0.03339 -0.03337 3.09609 D5 -2.67834 -0.00033 0.00000 -0.04178 -0.04176 -2.72011 D6 0.46837 -0.00008 0.00000 -0.08814 -0.08815 0.38022 D7 0.45134 -0.00027 0.00000 -0.07799 -0.07798 0.37336 D8 -2.68513 -0.00002 0.00000 -0.12435 -0.12436 -2.80950 D9 -3.13814 -0.00053 0.00000 -0.03424 -0.03422 3.11082 D10 -0.00631 0.00029 0.00000 0.05855 0.05850 0.05219 D11 0.00884 -0.00026 0.00000 -0.08310 -0.08304 -0.07420 D12 3.14068 0.00055 0.00000 0.00969 0.00968 -3.13283 Item Value Threshold Converged? Maximum Force 0.003789 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.158605 0.001800 NO RMS Displacement 0.047733 0.001200 NO Predicted change in Energy=-1.061336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.967167 -0.493757 -0.161841 2 1 0 -9.639578 -0.295718 -1.191252 3 1 0 -11.053949 -0.490518 -0.007950 4 6 0 -9.110464 -0.728953 0.835946 5 1 0 -9.484136 -0.933801 1.855285 6 6 0 -7.665026 -0.801789 0.694608 7 1 0 -7.153068 -1.392550 1.474646 8 6 0 -6.968765 -0.257453 -0.305529 9 1 0 -5.873126 -0.318002 -0.349477 10 1 0 -7.434659 0.343382 -1.097181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098281 0.000000 3 H 1.097628 1.854345 0.000000 4 C 1.335978 2.139436 2.132169 0.000000 5 H 2.120319 3.116520 2.476380 1.104828 0.000000 6 C 2.475528 2.776946 3.474950 1.454157 2.161887 7 H 3.377139 3.806939 4.269499 2.163261 2.406079 8 C 3.011129 2.814109 4.102633 2.472276 3.384324 9 H 4.102105 3.859435 5.194932 3.471954 4.275461 10 H 2.826528 2.297600 3.870539 2.774023 3.814263 6 7 8 9 10 6 C 0.000000 7 H 1.104336 0.000000 8 C 1.334674 2.119300 0.000000 9 H 2.129570 2.473929 1.098190 0.000000 10 H 2.138924 3.115613 1.097621 1.853341 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505345 -0.504824 0.058102 2 1 0 -1.107223 -1.505911 0.271518 3 1 0 -2.598085 -0.444008 -0.025616 4 6 0 -0.722482 0.568314 -0.084509 5 1 0 -1.166263 1.559264 -0.288762 6 6 0 0.723834 0.571715 0.066254 7 1 0 1.159415 1.552184 0.327992 8 6 0 1.504045 -0.505513 -0.044224 9 1 0 2.596281 -0.442572 0.051063 10 1 0 1.115568 -1.497106 -0.309934 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7983490 5.8581117 4.6181539 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9936681178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000112 -0.000335 0.000197 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.490898871498E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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 0.001653952 0.000378172 0.001527262 2 1 -0.000366292 -0.000333583 0.000157566 3 1 0.000211225 0.000658908 0.000070662 4 6 0.001533074 -0.002704274 -0.001421630 5 1 0.000079378 0.000729760 -0.000066754 6 6 -0.003992104 -0.002294756 -0.002787732 7 1 -0.000020388 0.001354576 0.001045654 8 6 0.001443506 0.005118464 0.003902216 9 1 -0.000490789 -0.001749316 -0.001423608 10 1 -0.000051562 -0.001157951 -0.001003637 ------------------------------------------------------------------- Cartesian Forces: Max 0.005118464 RMS 0.001837425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003130383 RMS 0.001025595 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 DE= 1.82D-04 DEPred=-1.06D-04 R=-1.72D+00 Trust test=-1.72D+00 RLast= 2.16D-01 DXMaxT set to 1.50D-01 ITU= -1 0 -1 0 -1 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73990. Iteration 1 RMS(Cart)= 0.03530102 RMS(Int)= 0.00078816 Iteration 2 RMS(Cart)= 0.00081587 RMS(Int)= 0.00006886 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00006886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07545 -0.00032 -0.00027 0.00000 -0.00027 2.07518 R2 2.07422 -0.00020 -0.00009 0.00000 -0.00009 2.07413 R3 2.52463 -0.00215 -0.00184 0.00000 -0.00184 2.52279 R4 2.08782 -0.00022 -0.00166 0.00000 -0.00166 2.08616 R5 2.74796 -0.00313 -0.00657 0.00000 -0.00657 2.74139 R6 2.08689 0.00000 0.00163 0.00000 0.00163 2.08852 R7 2.52217 0.00027 -0.00333 0.00000 -0.00333 2.51884 R8 2.07528 -0.00034 0.00168 0.00000 0.00168 2.07696 R9 2.07420 0.00011 -0.00242 0.00000 -0.00242 2.07178 A1 2.01109 -0.00022 0.00192 0.00000 0.00193 2.01302 A2 2.14183 0.00035 -0.00216 0.00000 -0.00215 2.13968 A3 2.13025 -0.00014 0.00011 0.00000 0.00011 2.13037 A4 2.09998 -0.00013 0.00350 0.00000 0.00354 2.10351 A5 2.18174 0.00021 -0.00580 0.00000 -0.00576 2.17597 A6 2.00047 -0.00004 0.00299 0.00000 0.00303 2.00350 A7 2.00309 -0.00075 -0.00117 0.00000 -0.00111 2.00198 A8 2.17846 0.00102 0.00111 0.00000 0.00117 2.17963 A9 2.10091 -0.00023 0.00059 0.00000 0.00065 2.10155 A10 2.12699 0.00036 -0.00509 0.00000 -0.00488 2.12212 A11 2.14395 0.00017 0.00436 0.00000 0.00458 2.14854 A12 2.00952 -0.00031 0.00271 0.00000 0.00293 2.01245 D1 -3.13075 -0.00032 0.00832 0.00000 0.00832 -3.12243 D2 -0.03984 0.00086 0.03653 0.00000 0.03653 -0.00331 D3 0.00519 -0.00001 -0.00352 0.00000 -0.00352 0.00167 D4 3.09609 0.00118 0.02469 0.00000 0.02469 3.12079 D5 -2.72011 -0.00119 0.03090 0.00000 0.03090 -2.68921 D6 0.38022 -0.00006 0.06522 0.00000 0.06522 0.44544 D7 0.37336 -0.00007 0.05770 0.00000 0.05770 0.43106 D8 -2.80950 0.00106 0.09202 0.00000 0.09202 -2.71748 D9 3.11082 0.00141 0.02532 0.00000 0.02532 3.13614 D10 0.05219 -0.00192 -0.04328 0.00000 -0.04328 0.00891 D11 -0.07420 0.00260 0.06144 0.00000 0.06144 -0.01276 D12 -3.13283 -0.00073 -0.00716 0.00000 -0.00716 -3.13999 Item Value Threshold Converged? Maximum Force 0.003130 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.117279 0.001800 NO RMS Displacement 0.035318 0.001200 NO Predicted change in Energy=-2.424760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.966538 -0.505131 -0.163948 2 1 0 -9.639953 -0.357779 -1.201990 3 1 0 -11.051731 -0.469513 -0.003410 4 6 0 -9.109555 -0.731652 0.834303 5 1 0 -9.476821 -0.892996 1.862791 6 6 0 -7.669235 -0.814997 0.682612 7 1 0 -7.158368 -1.423969 1.450484 8 6 0 -6.970090 -0.230701 -0.290244 9 1 0 -5.876797 -0.325860 -0.350483 10 1 0 -7.430851 0.383438 -1.072861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098135 0.000000 3 H 1.097582 1.855316 0.000000 4 C 1.335005 2.137193 2.131321 0.000000 5 H 2.120834 3.115438 2.478384 1.103950 0.000000 6 C 2.467849 2.764869 3.468611 1.450681 2.160155 7 H 3.366968 3.785584 4.264162 2.160119 2.413950 8 C 3.011638 2.824110 4.098670 2.468373 3.370147 9 H 4.097916 3.858423 5.188549 3.466859 4.263848 10 H 2.836438 2.333711 3.870661 2.774661 3.799122 6 7 8 9 10 6 C 0.000000 7 H 1.105197 0.000000 8 C 1.332912 2.118837 0.000000 9 H 2.125883 2.468147 1.099079 0.000000 10 H 2.138868 3.115804 1.096338 1.854729 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504630 -0.502522 0.064282 2 1 0 -1.110452 -1.490702 0.336358 3 1 0 -2.594031 -0.448832 -0.058224 4 6 0 -0.720695 0.567134 -0.089072 5 1 0 -1.155598 1.548845 -0.345604 6 6 0 0.719724 0.566201 0.083170 7 1 0 1.152164 1.544183 0.362466 8 6 0 1.504299 -0.501326 -0.063401 9 1 0 2.592782 -0.439272 0.075629 10 1 0 1.122946 -1.491145 -0.340501 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8767499 5.8564957 4.6378789 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0294788464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000103 0.000023 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000074 0.000233 -0.000174 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.488816696102E-01 A.U. after 8 cycles NFock= 7 Conv=0.43D-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 0.000083384 -0.000669683 0.000499635 2 1 -0.000440874 0.000327856 0.000068557 3 1 0.000140608 0.000448856 -0.000143465 4 6 -0.000460872 -0.000433034 -0.000708885 5 1 -0.000188286 0.000113638 0.000334873 6 6 -0.001420790 -0.001847348 0.001096029 7 1 -0.000071426 0.000787862 0.000286398 8 6 0.003390615 0.000586700 -0.000123653 9 1 -0.000723799 0.000245485 -0.000680840 10 1 -0.000308559 0.000439669 -0.000628650 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390615 RMS 0.000880228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002840506 RMS 0.000689683 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 15 ITU= 0 -1 0 -1 0 -1 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00254 0.00301 0.01891 0.02279 Eigenvalues --- 0.04645 0.04917 0.12464 0.15366 0.15941 Eigenvalues --- 0.16011 0.16076 0.16119 0.19137 0.20570 Eigenvalues --- 0.29413 0.35493 0.35928 0.36880 0.37191 Eigenvalues --- 0.37213 0.37237 0.77276 0.82715 RFO step: Lambda=-2.49072763D-04 EMin= 1.17384571D-03 Quartic linear search produced a step of 0.00018. Iteration 1 RMS(Cart)= 0.08572633 RMS(Int)= 0.00330373 Iteration 2 RMS(Cart)= 0.00568492 RMS(Int)= 0.00008338 Iteration 3 RMS(Cart)= 0.00001382 RMS(Int)= 0.00008309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07518 -0.00015 0.00000 -0.00018 -0.00018 2.07500 R2 2.07413 -0.00015 0.00000 -0.00056 -0.00056 2.07357 R3 2.52279 -0.00016 0.00000 -0.00308 -0.00308 2.51971 R4 2.08616 0.00036 0.00000 0.00391 0.00391 2.09008 R5 2.74139 0.00085 0.00000 0.01174 0.01174 2.75313 R6 2.08852 -0.00027 0.00000 -0.00371 -0.00371 2.08481 R7 2.51884 0.00284 0.00000 0.00466 0.00466 2.52350 R8 2.07696 -0.00070 0.00000 -0.00560 -0.00560 2.07135 R9 2.07178 0.00082 0.00000 0.00660 0.00660 2.07838 A1 2.01302 -0.00044 0.00000 -0.00575 -0.00578 2.00724 A2 2.13968 0.00047 0.00000 0.00652 0.00649 2.14617 A3 2.13037 -0.00002 0.00000 -0.00057 -0.00060 2.12977 A4 2.10351 -0.00059 0.00000 -0.00825 -0.00852 2.09499 A5 2.17597 0.00101 0.00000 0.01558 0.01531 2.19129 A6 2.00350 -0.00041 0.00000 -0.00653 -0.00680 1.99670 A7 2.00198 -0.00042 0.00000 0.00082 0.00080 2.00278 A8 2.17963 0.00075 0.00000 0.00353 0.00351 2.18314 A9 2.10155 -0.00033 0.00000 -0.00428 -0.00430 2.09726 A10 2.12212 0.00093 0.00000 0.01724 0.01719 2.13931 A11 2.14854 -0.00042 0.00000 -0.01069 -0.01073 2.13780 A12 2.01245 -0.00051 0.00000 -0.00634 -0.00639 2.00606 D1 -3.12243 -0.00045 0.00000 -0.02184 -0.02182 3.13893 D2 -0.00331 -0.00009 0.00000 0.02354 0.02352 0.02020 D3 0.00167 0.00020 0.00000 -0.00734 -0.00732 -0.00566 D4 3.12079 0.00055 0.00000 0.03804 0.03802 -3.12438 D5 -2.68921 -0.00055 0.00000 -0.18746 -0.18749 -2.87670 D6 0.44544 -0.00007 0.00000 -0.17655 -0.17657 0.26887 D7 0.43106 -0.00022 0.00000 -0.14444 -0.14443 0.28663 D8 -2.71748 0.00027 -0.00001 -0.13353 -0.13350 -2.85098 D9 3.13614 -0.00002 0.00000 0.02318 0.02318 -3.12386 D10 0.00891 -0.00029 0.00000 0.00491 0.00492 0.01384 D11 -0.01276 0.00049 0.00000 0.03469 0.03468 0.02191 D12 -3.13999 0.00022 0.00000 0.01643 0.01642 -3.12357 Item Value Threshold Converged? Maximum Force 0.002841 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.229928 0.001800 NO RMS Displacement 0.085619 0.001200 NO Predicted change in Energy=-1.384776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.966989 -0.478108 -0.159669 2 1 0 -9.643607 -0.236106 -1.180724 3 1 0 -11.052571 -0.461369 -0.000701 4 6 0 -9.113277 -0.774880 0.820630 5 1 0 -9.492422 -1.008932 1.832929 6 6 0 -7.661526 -0.800008 0.700922 7 1 0 -7.138885 -1.313728 1.525580 8 6 0 -6.964463 -0.257876 -0.300793 9 1 0 -5.871340 -0.315230 -0.357856 10 1 0 -7.444857 0.277076 -1.133062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098040 0.000000 3 H 1.097287 1.851587 0.000000 4 C 1.333373 2.139379 2.129257 0.000000 5 H 2.115995 3.114838 2.469026 1.106020 0.000000 6 C 2.481813 2.790559 3.479388 1.456895 2.162700 7 H 3.396542 3.841741 4.286372 2.164609 2.393011 8 C 3.013897 2.820029 4.104155 2.478363 3.392260 9 H 4.103675 3.861783 5.195582 3.479980 4.288706 10 H 2.806945 2.258346 3.852680 2.776175 3.826675 6 7 8 9 10 6 C 0.000000 7 H 1.103233 0.000000 8 C 1.335379 2.116810 0.000000 9 H 2.135600 2.480122 1.096113 0.000000 10 H 2.137885 3.113303 1.099829 1.851412 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506732 -0.505487 0.041647 2 1 0 -1.114370 -1.515055 0.221966 3 1 0 -2.597654 -0.442836 -0.058370 4 6 0 -0.725471 0.571339 -0.047590 5 1 0 -1.172569 1.565826 -0.233008 6 6 0 0.727970 0.574042 0.052625 7 1 0 1.177801 1.567947 0.216722 8 6 0 1.505970 -0.507054 -0.043202 9 1 0 2.596667 -0.459764 0.054824 10 1 0 1.099703 -1.513155 -0.223013 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7955783 5.8563924 4.5953472 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9744215663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000120 -0.000426 0.000978 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.488949292649E-01 A.U. after 12 cycles NFock= 11 Conv=0.17D-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 0.000095879 0.000037108 -0.001518056 2 1 -0.000116670 -0.000061176 0.000028389 3 1 -0.000273790 -0.000345390 -0.000028015 4 6 0.006455519 0.002144220 0.002870478 5 1 0.000391834 -0.000752982 -0.000819883 6 6 -0.005087723 -0.000222287 -0.001780488 7 1 -0.000000110 -0.000543140 0.000649753 8 6 -0.002943516 0.000058778 -0.000801091 9 1 0.000693812 0.000239638 0.000866437 10 1 0.000784765 -0.000554770 0.000532475 ------------------------------------------------------------------- Cartesian Forces: Max 0.006455519 RMS 0.001826288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006468225 RMS 0.001283113 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 16 15 DE= 1.33D-05 DEPred=-1.38D-04 R=-9.58D-02 Trust test=-9.58D-02 RLast= 3.33D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53319. Iteration 1 RMS(Cart)= 0.04553689 RMS(Int)= 0.00095239 Iteration 2 RMS(Cart)= 0.00163533 RMS(Int)= 0.00002059 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00002058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07500 -0.00007 0.00010 0.00000 0.00010 2.07509 R2 2.07357 0.00026 0.00030 0.00000 0.00030 2.07387 R3 2.51971 0.00122 0.00164 0.00000 0.00164 2.52135 R4 2.09008 -0.00073 -0.00209 0.00000 -0.00209 2.08799 R5 2.75313 -0.00647 -0.00626 0.00000 -0.00626 2.74687 R6 2.08481 0.00074 0.00198 0.00000 0.00198 2.08679 R7 2.52350 -0.00132 -0.00249 0.00000 -0.00249 2.52101 R8 2.07135 0.00063 0.00299 0.00000 0.00299 2.07434 R9 2.07838 -0.00102 -0.00352 0.00000 -0.00352 2.07486 A1 2.00724 -0.00005 0.00308 0.00000 0.00309 2.01033 A2 2.14617 0.00015 -0.00346 0.00000 -0.00345 2.14271 A3 2.12977 -0.00010 0.00032 0.00000 0.00032 2.13010 A4 2.09499 0.00063 0.00454 0.00000 0.00461 2.09960 A5 2.19129 -0.00083 -0.00817 0.00000 -0.00810 2.18319 A6 1.99670 0.00022 0.00363 0.00000 0.00369 2.00039 A7 2.00278 -0.00048 -0.00043 0.00000 -0.00042 2.00236 A8 2.18314 0.00016 -0.00187 0.00000 -0.00187 2.18127 A9 2.09726 0.00033 0.00229 0.00000 0.00230 2.09955 A10 2.13931 -0.00114 -0.00917 0.00000 -0.00916 2.13016 A11 2.13780 0.00098 0.00572 0.00000 0.00573 2.14354 A12 2.00606 0.00016 0.00340 0.00000 0.00342 2.00948 D1 3.13893 0.00053 0.01164 0.00000 0.01163 -3.13262 D2 0.02020 -0.00043 -0.01254 0.00000 -0.01253 0.00767 D3 -0.00566 0.00017 0.00390 0.00000 0.00390 -0.00176 D4 -3.12438 -0.00080 -0.02027 0.00000 -0.02027 3.13854 D5 -2.87670 0.00033 0.09997 0.00000 0.09997 -2.77673 D6 0.26887 0.00054 0.09414 0.00000 0.09415 0.36302 D7 0.28663 -0.00060 0.07701 0.00000 0.07700 0.36363 D8 -2.85098 -0.00038 0.07118 0.00000 0.07118 -2.77981 D9 -3.12386 -0.00072 -0.01236 0.00000 -0.01236 -3.13622 D10 0.01384 -0.00024 -0.00262 0.00000 -0.00263 0.01121 D11 0.02191 -0.00050 -0.01849 0.00000 -0.01849 0.00343 D12 -3.12357 -0.00002 -0.00875 0.00000 -0.00875 -3.13233 Item Value Threshold Converged? Maximum Force 0.006468 0.000450 NO RMS Force 0.001283 0.000300 NO Maximum Displacement 0.122202 0.001800 NO RMS Displacement 0.045597 0.001200 NO Predicted change in Energy=-5.331643D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.966195 -0.492249 -0.162284 2 1 0 -9.640377 -0.300773 -1.193295 3 1 0 -11.051652 -0.464854 -0.002857 4 6 0 -9.111442 -0.752131 0.828707 5 1 0 -9.484868 -0.947293 1.850130 6 6 0 -7.665428 -0.808434 0.691691 7 1 0 -7.147760 -1.373457 1.486803 8 6 0 -6.968200 -0.243487 -0.295442 9 1 0 -5.874815 -0.320639 -0.354522 10 1 0 -7.439202 0.334158 -1.101679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098091 0.000000 3 H 1.097444 1.853581 0.000000 4 C 1.334243 2.138221 2.130362 0.000000 5 H 2.118620 3.115222 2.474089 1.104916 0.000000 6 C 2.474424 2.776925 3.473753 1.453582 2.161394 7 H 3.382246 3.814015 4.276098 2.162217 2.403267 8 C 3.011244 2.819566 4.099901 2.473038 3.381189 9 H 4.099487 3.857899 5.190771 3.473034 4.276174 10 H 2.819771 2.292750 3.859485 2.775392 3.813141 6 7 8 9 10 6 C 0.000000 7 H 1.104280 0.000000 8 C 1.334063 2.117894 0.000000 9 H 2.130446 2.473721 1.097694 0.000000 10 H 2.138427 3.114663 1.097968 1.853188 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504991 -0.504269 0.053899 2 1 0 -1.110803 -1.503111 0.283536 3 1 0 -2.595178 -0.446918 -0.058292 4 6 0 -0.723117 0.569791 -0.069682 5 1 0 -1.164400 1.557765 -0.293325 6 6 0 0.723844 0.570368 0.068900 7 1 0 1.165865 1.556852 0.294514 8 6 0 1.504315 -0.504556 -0.054092 9 1 0 2.594118 -0.449857 0.065365 10 1 0 1.110094 -1.502736 -0.285953 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8229772 5.8615194 4.6181895 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0061600542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000081 -0.000272 0.000496 Ang= 0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 0.000164 -0.000482 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.488242877537E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-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 0.000071964 -0.000385679 -0.000458145 2 1 -0.000296973 0.000133117 0.000053502 3 1 -0.000052951 0.000080349 -0.000073466 4 6 0.002865819 0.000806757 0.000896376 5 1 0.000071210 -0.000309915 -0.000202105 6 6 -0.003200969 -0.001067737 -0.000140434 7 1 -0.000043668 0.000162503 0.000419290 8 6 0.000451099 0.000425587 -0.000438947 9 1 -0.000067757 0.000202766 0.000045647 10 1 0.000202227 -0.000047750 -0.000101718 ------------------------------------------------------------------- Cartesian Forces: Max 0.003200969 RMS 0.000867663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002612276 RMS 0.000531471 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 16 15 17 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00285 0.00477 0.02031 0.02580 Eigenvalues --- 0.04793 0.04931 0.12914 0.15477 0.15933 Eigenvalues --- 0.16022 0.16099 0.16199 0.19029 0.20652 Eigenvalues --- 0.35041 0.35471 0.36885 0.37175 0.37193 Eigenvalues --- 0.37218 0.40021 0.79022 0.83853 RFO step: Lambda=-1.71104769D-04 EMin= 9.03912846D-04 Quartic linear search produced a step of -0.00013. Iteration 1 RMS(Cart)= 0.06684062 RMS(Int)= 0.00395294 Iteration 2 RMS(Cart)= 0.00399262 RMS(Int)= 0.00049174 Iteration 3 RMS(Cart)= 0.00001576 RMS(Int)= 0.00049150 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07509 -0.00012 0.00000 -0.00086 -0.00086 2.07423 R2 2.07387 0.00004 0.00000 -0.00065 -0.00065 2.07322 R3 2.52135 0.00050 0.00000 0.00356 0.00356 2.52491 R4 2.08799 -0.00016 0.00000 0.00265 0.00265 2.09064 R5 2.74687 -0.00261 0.00000 -0.00193 -0.00194 2.74494 R6 2.08679 0.00020 0.00000 -0.00139 -0.00139 2.08540 R7 2.52101 0.00092 0.00000 -0.00330 -0.00330 2.51772 R8 2.07434 -0.00008 0.00000 -0.00540 -0.00540 2.06894 R9 2.07486 -0.00004 0.00000 0.00457 0.00457 2.07943 A1 2.01033 -0.00026 0.00000 -0.00723 -0.00723 2.00310 A2 2.14271 0.00033 0.00000 0.00741 0.00741 2.15012 A3 2.13010 -0.00006 0.00000 -0.00021 -0.00021 2.12988 A4 2.09960 -0.00004 0.00000 -0.00573 -0.00683 2.09277 A5 2.18319 0.00016 0.00000 0.01166 0.01056 2.19375 A6 2.00039 -0.00012 0.00000 -0.00602 -0.00713 1.99327 A7 2.00236 -0.00044 0.00000 -0.00330 -0.00451 1.99785 A8 2.18127 0.00049 0.00000 0.01087 0.00968 2.19095 A9 2.09955 -0.00005 0.00000 -0.00742 -0.00861 2.09094 A10 2.13016 -0.00005 0.00000 0.01392 0.01384 2.14399 A11 2.14354 0.00025 0.00000 -0.00756 -0.00765 2.13589 A12 2.00948 -0.00020 0.00000 -0.00624 -0.00633 2.00315 D1 -3.13262 0.00003 0.00000 0.05065 0.05061 -3.08201 D2 0.00767 -0.00025 0.00000 -0.04190 -0.04187 -0.03419 D3 -0.00176 0.00019 0.00000 0.04665 0.04662 0.04486 D4 3.13854 -0.00008 0.00000 -0.04589 -0.04586 3.09268 D5 -2.77673 -0.00013 0.00001 -0.13345 -0.13349 -2.91022 D6 0.36302 0.00024 0.00001 -0.04196 -0.04191 0.32111 D7 0.36363 -0.00039 0.00001 -0.22134 -0.22137 0.14226 D8 -2.77981 -0.00002 0.00001 -0.12985 -0.12979 -2.90960 D9 -3.13622 -0.00036 0.00000 -0.03379 -0.03370 3.11326 D10 0.01121 -0.00026 0.00000 -0.05928 -0.05919 -0.04798 D11 0.00343 0.00003 0.00000 0.06247 0.06238 0.06581 D12 -3.13233 0.00013 0.00000 0.03698 0.03689 -3.09543 Item Value Threshold Converged? Maximum Force 0.002612 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.198201 0.001800 NO RMS Displacement 0.069317 0.001200 NO Predicted change in Energy=-9.393838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.973382 -0.462807 -0.154781 2 1 0 -9.661578 -0.209063 -1.176151 3 1 0 -11.058829 -0.478480 0.003925 4 6 0 -9.109846 -0.748449 0.823966 5 1 0 -9.485078 -1.052176 1.819400 6 6 0 -7.664826 -0.807834 0.688638 7 1 0 -7.144944 -1.278905 1.540475 8 6 0 -6.957002 -0.266473 -0.301810 9 1 0 -5.864212 -0.316125 -0.346684 10 1 0 -7.430240 0.251153 -1.149724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097635 0.000000 3 H 1.097100 1.848641 0.000000 4 C 1.336126 2.143785 2.131639 0.000000 5 H 2.117354 3.116940 2.470175 1.106317 0.000000 6 C 2.481901 2.796960 3.478011 1.452558 2.156767 7 H 3.397054 3.854617 4.280206 2.157687 2.367580 8 C 3.026336 2.842974 4.118665 2.476774 3.392349 9 H 4.116263 3.888376 5.208966 3.477279 4.283032 10 H 2.822626 2.278457 3.876844 2.777721 3.838844 6 7 8 9 10 6 C 0.000000 7 H 1.103545 0.000000 8 C 1.332318 2.110534 0.000000 9 H 2.134451 2.475599 1.094837 0.000000 10 H 2.134493 3.107997 1.100386 1.849086 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513533 -0.503198 0.036807 2 1 0 -1.132422 -1.519124 0.202494 3 1 0 -2.606113 -0.426857 -0.026987 4 6 0 -0.721144 0.567806 -0.064691 5 1 0 -1.166073 1.574660 -0.175247 6 6 0 0.725623 0.566953 0.064879 7 1 0 1.174986 1.568487 0.178080 8 6 0 1.511817 -0.503504 -0.040442 9 1 0 2.602377 -0.449432 0.039703 10 1 0 1.110672 -1.516079 -0.197363 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9822204 5.8273346 4.5840510 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9703897752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000192 0.000123 0.000874 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.492648659379E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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 0.002074441 0.000001787 0.001214618 2 1 0.000514784 0.000618597 0.000251692 3 1 -0.000313451 0.000635324 0.000567082 4 6 0.000205608 -0.008103679 -0.003436910 5 1 0.000077953 0.002818350 0.000068001 6 6 -0.002911127 0.007182961 0.006180140 7 1 0.000150691 -0.002973561 -0.000120526 8 6 -0.002200853 0.000355029 -0.006266707 9 1 0.001564996 -0.000291749 0.000827212 10 1 0.000836959 -0.000243059 0.000715399 ------------------------------------------------------------------- Cartesian Forces: Max 0.008103679 RMS 0.002879037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003545691 RMS 0.001436737 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 16 15 18 17 DE= 4.41D-04 DEPred=-9.39D-05 R=-4.69D+00 Trust test=-4.69D+00 RLast= 3.24D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.86080. Iteration 1 RMS(Cart)= 0.05945966 RMS(Int)= 0.00211697 Iteration 2 RMS(Cart)= 0.00224815 RMS(Int)= 0.00005883 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00005881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07423 0.00006 0.00074 0.00000 0.00074 2.07497 R2 2.07322 0.00038 0.00056 0.00000 0.00056 2.07378 R3 2.52491 -0.00269 -0.00306 0.00000 -0.00306 2.52185 R4 2.09064 -0.00074 -0.00228 0.00000 -0.00228 2.08836 R5 2.74494 -0.00284 0.00167 0.00000 0.00167 2.74660 R6 2.08540 0.00125 0.00120 0.00000 0.00120 2.08659 R7 2.51772 0.00355 0.00284 0.00000 0.00284 2.52056 R8 2.06894 0.00154 0.00465 0.00000 0.00465 2.07359 R9 2.07943 -0.00103 -0.00393 0.00000 -0.00393 2.07549 A1 2.00310 0.00058 0.00622 0.00000 0.00622 2.00932 A2 2.15012 -0.00045 -0.00637 0.00000 -0.00637 2.14374 A3 2.12988 -0.00011 0.00018 0.00000 0.00018 2.13007 A4 2.09277 0.00048 0.00588 0.00000 0.00601 2.09878 A5 2.19375 -0.00134 -0.00909 0.00000 -0.00896 2.18479 A6 1.99327 0.00104 0.00613 0.00000 0.00627 1.99953 A7 1.99785 0.00014 0.00388 0.00000 0.00402 2.00187 A8 2.19095 -0.00089 -0.00833 0.00000 -0.00819 2.18276 A9 2.09094 0.00093 0.00741 0.00000 0.00755 2.09850 A10 2.14399 -0.00151 -0.01191 0.00000 -0.01190 2.13209 A11 2.13589 0.00120 0.00658 0.00000 0.00659 2.14248 A12 2.00315 0.00031 0.00545 0.00000 0.00546 2.00861 D1 -3.08201 -0.00186 -0.04357 0.00000 -0.04357 -3.12558 D2 -0.03419 0.00069 0.03604 0.00000 0.03604 0.00184 D3 0.04486 -0.00062 -0.04013 0.00000 -0.04013 0.00474 D4 3.09268 0.00194 0.03948 0.00000 0.03947 3.13215 D5 -2.91022 0.00001 0.11491 0.00000 0.11492 -2.79530 D6 0.32111 -0.00234 0.03608 0.00000 0.03607 0.35718 D7 0.14226 0.00242 0.19056 0.00000 0.19057 0.33283 D8 -2.90960 0.00007 0.11172 0.00000 0.11172 -2.79788 D9 3.11326 0.00098 0.02901 0.00000 0.02900 -3.14092 D10 -0.04798 0.00137 0.05095 0.00000 0.05094 0.00296 D11 0.06581 -0.00144 -0.05370 0.00000 -0.05369 0.01212 D12 -3.09543 -0.00105 -0.03176 0.00000 -0.03175 -3.12718 Item Value Threshold Converged? Maximum Force 0.003546 0.000450 NO RMS Force 0.001437 0.000300 NO Maximum Displacement 0.170431 0.001800 NO RMS Displacement 0.059655 0.001200 NO Predicted change in Energy=-1.024195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.967344 -0.488148 -0.161365 2 1 0 -9.643547 -0.287928 -1.191283 3 1 0 -11.052857 -0.466834 -0.001723 4 6 0 -9.111237 -0.751591 0.827867 5 1 0 -9.484979 -0.961988 1.846357 6 6 0 -7.665355 -0.808267 0.691120 7 1 0 -7.147212 -1.360554 1.494685 8 6 0 -6.966482 -0.246651 -0.296422 9 1 0 -5.873117 -0.320018 -0.353260 10 1 0 -7.437807 0.322819 -1.108721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098027 0.000000 3 H 1.097396 1.852895 0.000000 4 C 1.334505 2.138997 2.130540 0.000000 5 H 2.118525 3.115567 2.473625 1.105111 0.000000 6 C 2.475553 2.779827 3.474447 1.453439 2.160841 7 H 3.384781 3.820555 4.276919 2.161683 2.397433 8 C 3.013592 2.822969 4.102901 2.473654 3.383199 9 H 4.102169 3.862571 5.193731 3.473721 4.277381 10 H 2.820232 2.290221 3.862329 2.775806 3.817607 6 7 8 9 10 6 C 0.000000 7 H 1.104178 0.000000 8 C 1.333820 2.116957 0.000000 9 H 2.131017 2.474052 1.097297 0.000000 10 H 2.137887 3.113826 1.098304 1.852624 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506309 -0.504143 0.051519 2 1 0 -1.113939 -1.505635 0.272256 3 1 0 -2.596954 -0.443821 -0.053993 4 6 0 -0.722846 0.569439 -0.068955 5 1 0 -1.164846 1.560712 -0.277003 6 6 0 0.724095 0.569812 0.068325 7 1 0 1.167360 1.559046 0.278420 8 6 0 1.505499 -0.504415 -0.052179 9 1 0 2.595484 -0.449548 0.061759 10 1 0 1.110256 -1.504908 -0.273698 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8473800 5.8562248 4.6127128 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0002682199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000019 0.000123 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000161 -0.000104 -0.000751 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.488123912576E-01 A.U. after 7 cycles NFock= 6 Conv=0.99D-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 0.000363904 -0.000326081 -0.000216783 2 1 -0.000182684 0.000196057 0.000080026 3 1 -0.000085621 0.000162885 0.000012148 4 6 0.002504236 -0.000430137 0.000338284 5 1 0.000085186 0.000129411 -0.000209226 6 6 -0.003153100 0.000038772 0.000762685 7 1 -0.000036638 -0.000260914 0.000303788 8 6 0.000056751 0.000449545 -0.001233444 9 1 0.000155088 0.000124281 0.000150644 10 1 0.000292878 -0.000083819 0.000011878 ------------------------------------------------------------------- Cartesian Forces: Max 0.003153100 RMS 0.000808397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002681087 RMS 0.000543597 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 16 15 18 17 19 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00118 0.00297 0.02024 0.02543 0.02868 Eigenvalues --- 0.04898 0.05010 0.13431 0.15474 0.15930 Eigenvalues --- 0.16028 0.16112 0.16218 0.19094 0.20622 Eigenvalues --- 0.33314 0.35520 0.36889 0.37186 0.37197 Eigenvalues --- 0.37217 0.38624 0.80786 0.84138 RFO step: Lambda=-5.19136350D-05 EMin= 1.18382026D-03 Quartic linear search produced a step of -0.00030. Iteration 1 RMS(Cart)= 0.03375344 RMS(Int)= 0.00052112 Iteration 2 RMS(Cart)= 0.00081108 RMS(Int)= 0.00000629 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07497 -0.00009 0.00000 -0.00003 -0.00003 2.07494 R2 2.07378 0.00009 0.00000 0.00047 0.00047 2.07425 R3 2.52185 0.00004 0.00000 0.00190 0.00190 2.52375 R4 2.08836 -0.00025 0.00000 0.00054 0.00054 2.08890 R5 2.74660 -0.00268 0.00000 -0.00940 -0.00940 2.73721 R6 2.08659 0.00033 0.00000 0.00065 0.00065 2.08725 R7 2.52056 0.00126 0.00000 0.00378 0.00378 2.52434 R8 2.07359 0.00014 0.00000 -0.00077 -0.00076 2.07283 R9 2.07549 -0.00018 0.00000 0.00114 0.00114 2.07664 A1 2.00932 -0.00015 0.00000 -0.00322 -0.00324 2.00608 A2 2.14374 0.00022 0.00000 0.00357 0.00355 2.14730 A3 2.13007 -0.00007 0.00000 -0.00024 -0.00026 2.12981 A4 2.09878 0.00003 0.00000 -0.00161 -0.00161 2.09718 A5 2.18479 -0.00007 0.00000 0.00376 0.00376 2.18855 A6 1.99953 0.00004 0.00000 -0.00217 -0.00217 1.99737 A7 2.00187 -0.00036 0.00000 -0.00206 -0.00207 1.99980 A8 2.18276 0.00028 0.00000 0.00328 0.00327 2.18603 A9 2.09850 0.00008 0.00000 -0.00114 -0.00115 2.09735 A10 2.13209 -0.00025 0.00000 0.00292 0.00292 2.13501 A11 2.14248 0.00038 0.00000 0.00002 0.00002 2.14250 A12 2.00861 -0.00013 0.00000 -0.00294 -0.00294 2.00567 D1 -3.12558 -0.00023 0.00000 0.00633 0.00633 -3.11925 D2 0.00184 -0.00011 0.00000 0.00547 0.00548 0.00732 D3 0.00474 0.00008 0.00000 0.01822 0.01821 0.02295 D4 3.13215 0.00020 0.00000 0.01736 0.01736 -3.13367 D5 -2.79530 -0.00011 0.00001 -0.05675 -0.05675 -2.85205 D6 0.35718 -0.00012 0.00000 -0.06483 -0.06483 0.29235 D7 0.33283 0.00000 0.00001 -0.05756 -0.05755 0.27527 D8 -2.79788 0.00000 0.00001 -0.06564 -0.06563 -2.86351 D9 -3.14092 -0.00017 0.00000 -0.00360 -0.00360 3.13867 D10 0.00296 -0.00003 0.00000 -0.00447 -0.00447 -0.00150 D11 0.01212 -0.00018 0.00000 -0.01209 -0.01209 0.00002 D12 -3.12718 -0.00004 0.00000 -0.01296 -0.01296 -3.14015 Item Value Threshold Converged? Maximum Force 0.002681 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.094861 0.001800 NO RMS Displacement 0.033773 0.001200 NO Predicted change in Energy=-2.637850D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.965472 -0.477976 -0.159054 2 1 0 -9.644286 -0.244426 -1.182736 3 1 0 -11.051267 -0.460053 0.000813 4 6 0 -9.109219 -0.763117 0.825384 5 1 0 -9.485937 -1.012187 1.834320 6 6 0 -7.666728 -0.798204 0.698719 7 1 0 -7.146073 -1.322864 1.519463 8 6 0 -6.967273 -0.256523 -0.302162 9 1 0 -5.872649 -0.309465 -0.348709 10 1 0 -7.441034 0.275656 -1.138784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098012 0.000000 3 H 1.097647 1.851183 0.000000 4 C 1.335511 2.141934 2.131505 0.000000 5 H 2.118696 3.117236 2.473228 1.105398 0.000000 6 C 2.474377 2.785189 3.472250 1.448467 2.155203 7 H 3.388253 3.834837 4.277999 2.156155 2.381305 8 C 3.009770 2.818147 4.100271 2.473041 3.388104 9 H 4.100678 3.863299 5.192584 3.472705 4.279636 10 H 2.810804 2.264230 3.856648 2.778462 3.831386 6 7 8 9 10 6 C 0.000000 7 H 1.104523 0.000000 8 C 1.335821 2.118341 0.000000 9 H 2.134172 2.477631 1.096892 0.000000 10 H 2.140217 3.115854 1.098909 1.851059 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504319 -0.506032 0.043423 2 1 0 -1.113094 -1.514849 0.230139 3 1 0 -2.595574 -0.444113 -0.057357 4 6 0 -0.721552 0.571442 -0.056162 5 1 0 -1.168016 1.568636 -0.224021 6 6 0 0.722642 0.572417 0.055012 7 1 0 1.169104 1.566959 0.232578 8 6 0 1.504199 -0.506426 -0.043384 9 1 0 2.595975 -0.449949 0.046099 10 1 0 1.105782 -1.515087 -0.220778 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7937075 5.8786416 4.6106876 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0108263664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 -0.000046 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.488075622448E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 0.000461009 0.000324177 0.000635928 2 1 0.000083850 0.000113528 0.000248736 3 1 0.000032450 -0.000449532 0.000023569 4 6 -0.001876978 -0.000271538 -0.000297214 5 1 -0.000277276 0.000483600 -0.000175620 6 6 0.002048297 0.000036724 -0.001690070 7 1 0.000373831 0.000180691 0.000296306 8 6 -0.001469367 -0.000132793 0.000043906 9 1 0.000278086 -0.000182705 0.000392561 10 1 0.000346096 -0.000102152 0.000521900 ------------------------------------------------------------------- Cartesian Forces: Max 0.002048297 RMS 0.000711656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001613363 RMS 0.000486719 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 Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 16 15 18 17 19 20 DE= -4.83D-06 DEPred=-2.64D-05 R= 1.83D-01 Trust test= 1.83D-01 RLast= 1.28D-01 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00083 0.00564 0.01955 0.02586 0.02853 Eigenvalues --- 0.04821 0.05026 0.14007 0.15459 0.15957 Eigenvalues --- 0.16021 0.16133 0.16266 0.18521 0.20670 Eigenvalues --- 0.35522 0.36474 0.36859 0.37141 0.37199 Eigenvalues --- 0.37223 0.45308 0.81385 0.84697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-1.48117417D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55419 0.44581 Iteration 1 RMS(Cart)= 0.03572018 RMS(Int)= 0.00084935 Iteration 2 RMS(Cart)= 0.00093711 RMS(Int)= 0.00002620 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00002620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07494 -0.00018 0.00001 -0.00077 -0.00076 2.07419 R2 2.07425 -0.00004 -0.00021 0.00015 -0.00006 2.07419 R3 2.52375 -0.00104 -0.00085 0.00078 -0.00007 2.52368 R4 2.08890 -0.00017 -0.00024 -0.00073 -0.00097 2.08793 R5 2.73721 0.00161 0.00419 -0.01002 -0.00583 2.73138 R6 2.08725 0.00031 -0.00029 -0.00021 -0.00050 2.08675 R7 2.52434 -0.00133 -0.00169 0.00153 -0.00016 2.52418 R8 2.07283 0.00027 0.00034 -0.00029 0.00005 2.07288 R9 2.07664 -0.00060 -0.00051 -0.00081 -0.00132 2.07532 A1 2.00608 0.00019 0.00144 -0.00169 -0.00025 2.00584 A2 2.14730 -0.00009 -0.00158 0.00291 0.00133 2.14862 A3 2.12981 -0.00009 0.00012 -0.00122 -0.00111 2.12870 A4 2.09718 -0.00037 0.00072 -0.00280 -0.00216 2.09502 A5 2.18855 -0.00004 -0.00168 0.00358 0.00183 2.19038 A6 1.99737 0.00041 0.00097 -0.00051 0.00039 1.99776 A7 1.99980 0.00012 0.00092 -0.00073 0.00015 1.99995 A8 2.18603 0.00025 -0.00146 -0.00136 -0.00286 2.18317 A9 2.09735 -0.00037 0.00051 0.00205 0.00251 2.09986 A10 2.13501 -0.00066 -0.00130 -0.00296 -0.00428 2.13073 A11 2.14250 0.00042 -0.00001 0.00381 0.00379 2.14629 A12 2.00567 0.00024 0.00131 -0.00086 0.00044 2.00611 D1 -3.11925 -0.00022 -0.00282 -0.05076 -0.05357 3.11036 D2 0.00732 -0.00008 -0.00244 -0.02794 -0.03039 -0.02307 D3 0.02295 -0.00045 -0.00812 -0.05478 -0.06289 -0.03994 D4 -3.13367 -0.00031 -0.00774 -0.03196 -0.03971 3.10981 D5 -2.85205 -0.00019 0.02530 -0.09732 -0.07202 -2.92407 D6 0.29235 0.00002 0.02890 -0.08195 -0.05306 0.23929 D7 0.27527 -0.00007 0.02566 -0.07567 -0.04999 0.22528 D8 -2.86351 0.00015 0.02926 -0.06029 -0.03103 -2.89454 D9 3.13867 -0.00017 0.00160 -0.00211 -0.00051 3.13816 D10 -0.00150 0.00006 0.00199 0.00737 0.00935 0.00785 D11 0.00002 0.00006 0.00539 0.01407 0.01947 0.01949 D12 -3.14015 0.00029 0.00578 0.02354 0.02933 -3.11082 Item Value Threshold Converged? Maximum Force 0.001613 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.134652 0.001800 NO RMS Displacement 0.035727 0.001200 NO Predicted change in Energy=-3.597129D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.961992 -0.465551 -0.156402 2 1 0 -9.639725 -0.173171 -1.164078 3 1 0 -11.049228 -0.494274 -0.008575 4 6 0 -9.107057 -0.774806 0.821831 5 1 0 -9.486584 -1.033917 1.826614 6 6 0 -7.666894 -0.798715 0.701475 7 1 0 -7.143275 -1.282091 1.545014 8 6 0 -6.972184 -0.272700 -0.310887 9 1 0 -5.876856 -0.316378 -0.350650 10 1 0 -7.446142 0.242444 -1.157087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097612 0.000000 3 H 1.097616 1.850674 0.000000 4 C 1.335474 2.142320 2.130798 0.000000 5 H 2.116933 3.115859 2.470018 1.104884 0.000000 6 C 2.472737 2.786334 3.469444 1.445382 2.152331 7 H 3.392156 3.847226 4.276771 2.153317 2.373181 8 C 3.000002 2.802431 4.094238 2.468369 3.386823 9 H 4.092471 3.852448 5.186723 3.466852 4.276152 10 H 2.798594 2.232620 3.852800 2.776608 3.833402 6 7 8 9 10 6 C 0.000000 7 H 1.104259 0.000000 8 C 1.335736 2.119555 0.000000 9 H 2.131631 2.475875 1.096919 0.000000 10 H 2.141728 3.117256 1.098210 1.850752 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500637 -0.507176 0.034260 2 1 0 -1.106634 -1.523855 0.160273 3 1 0 -2.594964 -0.437954 -0.014908 4 6 0 -0.719609 0.573208 -0.044852 5 1 0 -1.169104 1.570314 -0.201385 6 6 0 0.722774 0.574802 0.048182 7 1 0 1.173856 1.574575 0.176116 8 6 0 1.498608 -0.509482 -0.033063 9 1 0 2.591440 -0.450814 0.041154 10 1 0 1.098587 -1.520379 -0.188413 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7426650 5.9148727 4.6205054 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0494407945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 -0.000102 0.000313 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.488878679555E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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 -0.000137289 -0.000605918 0.000310798 2 1 0.000091016 -0.000757941 -0.000241919 3 1 -0.000015408 0.000826468 0.000339639 4 6 -0.004334376 0.001084163 0.000496827 5 1 -0.000591888 -0.001251552 -0.000147892 6 6 0.003703154 0.002152427 -0.001179603 7 1 0.000666701 -0.000791305 -0.000240147 8 6 0.000085094 0.000034334 0.000590212 9 1 0.000436667 -0.000119895 0.000089277 10 1 0.000096328 -0.000570782 -0.000017192 ------------------------------------------------------------------- Cartesian Forces: Max 0.004334376 RMS 0.001236142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005021351 RMS 0.001019765 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 8 7 10 9 12 11 14 13 16 15 18 17 19 21 20 DE= 8.03D-05 DEPred=-3.60D-05 R=-2.23D+00 Trust test=-2.23D+00 RLast= 1.49D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76473. Iteration 1 RMS(Cart)= 0.02732351 RMS(Int)= 0.00049749 Iteration 2 RMS(Cart)= 0.00054850 RMS(Int)= 0.00000488 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07419 0.00005 0.00058 0.00000 0.00058 2.07476 R2 2.07419 0.00004 0.00004 0.00000 0.00004 2.07424 R3 2.52368 -0.00038 0.00005 0.00000 0.00005 2.52373 R4 2.08793 0.00036 0.00074 0.00000 0.00074 2.08867 R5 2.73138 0.00502 0.00446 0.00000 0.00446 2.73583 R6 2.08675 0.00048 0.00038 0.00000 0.00038 2.08713 R7 2.52418 -0.00044 0.00012 0.00000 0.00012 2.52430 R8 2.07288 0.00044 -0.00004 0.00000 -0.00004 2.07284 R9 2.07532 -0.00030 0.00101 0.00000 0.00101 2.07633 A1 2.00584 0.00012 0.00019 0.00000 0.00019 2.00603 A2 2.14862 -0.00008 -0.00101 0.00000 -0.00101 2.14761 A3 2.12870 -0.00004 0.00085 0.00000 0.00085 2.12955 A4 2.09502 -0.00061 0.00165 0.00000 0.00166 2.09668 A5 2.19038 0.00031 -0.00140 0.00000 -0.00139 2.18900 A6 1.99776 0.00030 -0.00030 0.00000 -0.00028 1.99747 A7 1.99995 -0.00019 -0.00011 0.00000 -0.00011 1.99984 A8 2.18317 0.00151 0.00219 0.00000 0.00220 2.18537 A9 2.09986 -0.00131 -0.00192 0.00000 -0.00191 2.09795 A10 2.13073 -0.00019 0.00327 0.00000 0.00328 2.13401 A11 2.14629 0.00010 -0.00290 0.00000 -0.00290 2.14340 A12 2.00611 0.00010 -0.00034 0.00000 -0.00033 2.00578 D1 3.11036 0.00092 0.04097 0.00000 0.04097 -3.13185 D2 -0.02307 0.00046 0.02324 0.00000 0.02324 0.00017 D3 -0.03994 0.00101 0.04809 0.00000 0.04809 0.00815 D4 3.10981 0.00055 0.03036 0.00000 0.03037 3.14018 D5 -2.92407 0.00047 0.05508 0.00000 0.05508 -2.86899 D6 0.23929 -0.00001 0.04058 0.00000 0.04058 0.27987 D7 0.22528 0.00005 0.03823 0.00000 0.03823 0.26351 D8 -2.89454 -0.00044 0.02373 0.00000 0.02373 -2.87081 D9 3.13816 0.00029 0.00039 0.00000 0.00039 3.13855 D10 0.00785 -0.00017 -0.00715 0.00000 -0.00715 0.00070 D11 0.01949 -0.00023 -0.01489 0.00000 -0.01489 0.00460 D12 -3.11082 -0.00069 -0.02243 0.00000 -0.02243 -3.13325 Item Value Threshold Converged? Maximum Force 0.005021 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.102839 0.001800 NO RMS Displacement 0.027325 0.001200 NO Predicted change in Energy=-8.074972D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.964634 -0.475041 -0.158486 2 1 0 -9.643076 -0.227591 -1.178679 3 1 0 -11.050919 -0.468137 -0.001158 4 6 0 -9.108718 -0.765874 0.824566 5 1 0 -9.486124 -1.017294 1.832529 6 6 0 -7.666764 -0.798334 0.699387 7 1 0 -7.145324 -1.313355 1.525636 8 6 0 -6.968450 -0.260312 -0.304233 9 1 0 -5.873650 -0.311093 -0.349177 10 1 0 -7.442278 0.267870 -1.143131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097918 0.000000 3 H 1.097640 1.851064 0.000000 4 C 1.335503 2.142026 2.131340 0.000000 5 H 2.118289 3.116991 2.472359 1.105277 0.000000 6 C 2.473999 2.785443 3.471642 1.447741 2.154536 7 H 3.389329 3.838095 4.277752 2.155494 2.379324 8 C 3.007402 2.814134 4.098975 2.471948 3.387839 9 H 4.098706 3.860521 5.191328 3.471334 4.278846 10 H 2.807797 2.256160 3.855917 2.778035 3.831906 6 7 8 9 10 6 C 0.000000 7 H 1.104461 0.000000 8 C 1.335801 2.118633 0.000000 9 H 2.133576 2.477217 1.096898 0.000000 10 H 2.140575 3.116212 1.098745 1.850988 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503421 -0.506345 0.041284 2 1 0 -1.111366 -1.517269 0.213765 3 1 0 -2.595603 -0.442439 -0.047423 4 6 0 -0.721109 0.571881 -0.053494 5 1 0 -1.168321 1.569051 -0.218695 6 6 0 0.722679 0.573007 0.053407 7 1 0 1.170338 1.568953 0.219318 8 6 0 1.502856 -0.507169 -0.040980 9 1 0 2.594898 -0.450161 0.044922 10 1 0 1.104027 -1.516385 -0.213194 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7814140 5.8874038 4.6129196 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0200067853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000029 0.000072 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 0.000073 -0.000241 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.487991129315E-01 A.U. after 7 cycles NFock= 6 Conv=0.58D-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 0.000320559 0.000103023 0.000572789 2 1 0.000079632 -0.000098194 0.000140677 3 1 0.000030423 -0.000145985 0.000086233 4 6 -0.002454777 0.000054170 -0.000119837 5 1 -0.000349791 0.000076240 -0.000166357 6 6 0.002437528 0.000529093 -0.001565291 7 1 0.000437674 -0.000044535 0.000162486 8 6 -0.001103467 -0.000097461 0.000173583 9 1 0.000314880 -0.000167065 0.000321265 10 1 0.000287338 -0.000209286 0.000394453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002454777 RMS 0.000760855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002408622 RMS 0.000547957 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 8 7 10 9 12 11 14 13 16 15 18 17 19 21 20 22 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00097 0.01835 0.02132 0.02775 0.02871 Eigenvalues --- 0.04841 0.05167 0.13917 0.14725 0.15582 Eigenvalues --- 0.16008 0.16155 0.16210 0.18477 0.20783 Eigenvalues --- 0.35536 0.35904 0.36903 0.37144 0.37201 Eigenvalues --- 0.37219 0.55535 0.81473 0.84403 RFO step: Lambda=-2.17304833D-05 EMin= 9.72160858D-04 Quartic linear search produced a step of 0.00008. Iteration 1 RMS(Cart)= 0.00330913 RMS(Int)= 0.00000477 Iteration 2 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07476 -0.00013 0.00000 -0.00024 -0.00024 2.07452 R2 2.07424 -0.00002 0.00000 0.00009 0.00009 2.07433 R3 2.52373 -0.00090 0.00000 -0.00134 -0.00134 2.52239 R4 2.08867 -0.00005 0.00000 -0.00037 -0.00037 2.08830 R5 2.73583 0.00241 0.00000 0.00397 0.00397 2.73981 R6 2.08713 0.00035 0.00000 0.00100 0.00100 2.08813 R7 2.52430 -0.00112 0.00000 -0.00151 -0.00151 2.52279 R8 2.07284 0.00031 0.00000 0.00093 0.00093 2.07377 R9 2.07633 -0.00053 0.00000 -0.00136 -0.00136 2.07497 A1 2.00603 0.00017 0.00000 0.00079 0.00079 2.00682 A2 2.14761 -0.00009 0.00000 -0.00033 -0.00033 2.14728 A3 2.12955 -0.00008 0.00000 -0.00047 -0.00047 2.12908 A4 2.09668 -0.00043 0.00000 -0.00163 -0.00163 2.09505 A5 2.18900 0.00005 0.00000 -0.00040 -0.00040 2.18860 A6 1.99747 0.00039 0.00000 0.00204 0.00204 1.99951 A7 1.99984 0.00004 0.00000 -0.00002 -0.00002 1.99982 A8 2.18537 0.00055 0.00000 0.00202 0.00202 2.18739 A9 2.09795 -0.00059 0.00000 -0.00201 -0.00201 2.09594 A10 2.13401 -0.00055 0.00000 -0.00349 -0.00349 2.13052 A11 2.14340 0.00034 0.00000 0.00242 0.00242 2.14581 A12 2.00578 0.00021 0.00000 0.00107 0.00107 2.00684 D1 -3.13185 0.00005 0.00000 -0.00084 -0.00084 -3.13270 D2 0.00017 0.00005 0.00000 -0.00045 -0.00046 -0.00029 D3 0.00815 -0.00010 0.00000 -0.00321 -0.00322 0.00494 D4 3.14018 -0.00010 0.00000 -0.00283 -0.00283 3.13735 D5 -2.86899 -0.00003 0.00000 -0.00335 -0.00335 -2.87234 D6 0.27987 0.00002 0.00000 -0.00136 -0.00136 0.27851 D7 0.26351 -0.00004 0.00000 -0.00300 -0.00300 0.26051 D8 -2.87081 0.00001 0.00000 -0.00101 -0.00101 -2.87182 D9 3.13855 -0.00006 0.00000 -0.00114 -0.00114 3.13741 D10 0.00070 0.00001 0.00000 -0.00027 -0.00026 0.00043 D11 0.00460 -0.00001 0.00000 0.00095 0.00095 0.00555 D12 -3.13325 0.00006 0.00000 0.00182 0.00182 -3.13143 Item Value Threshold Converged? Maximum Force 0.002409 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.008385 0.001800 NO RMS Displacement 0.003308 0.001200 NO Predicted change in Energy=-1.086524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.966413 -0.474474 -0.157343 2 1 0 -9.645301 -0.225369 -1.177136 3 1 0 -11.052679 -0.470836 0.000555 4 6 0 -9.110187 -0.765987 0.824273 5 1 0 -9.488443 -1.018114 1.831527 6 6 0 -7.666257 -0.797664 0.697354 7 1 0 -7.143266 -1.310765 1.524525 8 6 0 -6.967474 -0.260557 -0.305367 9 1 0 -5.872075 -0.312868 -0.345767 10 1 0 -7.437841 0.267474 -1.145365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097790 0.000000 3 H 1.097688 1.851465 0.000000 4 C 1.334793 2.141086 2.130470 0.000000 5 H 2.116507 3.115301 2.469576 1.105082 0.000000 6 C 2.475010 2.785291 3.472780 1.449843 2.157616 7 H 3.390902 3.838910 4.279191 2.157757 2.383222 8 C 3.010200 2.816376 4.102036 2.474422 3.390500 9 H 4.101856 3.864721 5.194570 3.472705 4.279731 10 H 2.814312 2.262031 3.863326 2.782851 3.836612 6 7 8 9 10 6 C 0.000000 7 H 1.104990 0.000000 8 C 1.335002 2.117154 0.000000 9 H 2.131248 2.471784 1.097392 0.000000 10 H 2.140632 3.115433 1.098025 1.851426 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504598 -0.506284 0.040689 2 1 0 -1.112167 -1.517204 0.211520 3 1 0 -2.597013 -0.441396 -0.044983 4 6 0 -0.722723 0.571455 -0.053219 5 1 0 -1.171528 1.567839 -0.217536 6 6 0 0.723200 0.571875 0.053336 7 1 0 1.171760 1.568388 0.216919 8 6 0 1.504504 -0.506537 -0.040588 9 1 0 2.596781 -0.443918 0.044720 10 1 0 1.109872 -1.516764 -0.211948 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8204168 5.8752744 4.6069904 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0085992755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000005 -0.000230 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.487868065004E-01 A.U. after 9 cycles NFock= 8 Conv=0.80D-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 -0.000102901 0.000106445 -0.000105096 2 1 0.000039234 -0.000036551 0.000019277 3 1 0.000022635 -0.000016735 0.000026770 4 6 -0.000131698 -0.000085242 0.000144049 5 1 -0.000031039 -0.000018873 -0.000006218 6 6 0.000259084 0.000156664 -0.000172285 7 1 0.000060432 -0.000007705 -0.000023085 8 6 -0.000302739 0.000025567 -0.000064041 9 1 0.000119297 -0.000058540 0.000096046 10 1 0.000067695 -0.000065030 0.000084583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302739 RMS 0.000107903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208721 RMS 0.000077730 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 16 15 18 17 19 21 20 22 23 DE= -1.23D-05 DEPred=-1.09D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 8.4090D-02 3.1015D-02 Trust test= 1.13D+00 RLast= 1.03D-02 DXMaxT set to 5.00D-02 ITU= 1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00081 0.01843 0.02161 0.02846 0.02896 Eigenvalues --- 0.04903 0.05246 0.12499 0.14586 0.15597 Eigenvalues --- 0.16059 0.16148 0.16196 0.18474 0.20692 Eigenvalues --- 0.35445 0.35631 0.36895 0.37151 0.37216 Eigenvalues --- 0.37298 0.53610 0.81420 0.85022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-4.28242814D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15395 -0.15395 Iteration 1 RMS(Cart)= 0.00958191 RMS(Int)= 0.00004061 Iteration 2 RMS(Cart)= 0.00006222 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07452 -0.00001 -0.00004 -0.00009 -0.00013 2.07440 R2 2.07433 -0.00002 0.00001 -0.00002 -0.00001 2.07432 R3 2.52239 0.00008 -0.00021 0.00039 0.00018 2.52258 R4 2.08830 0.00001 -0.00006 0.00006 0.00000 2.08831 R5 2.73981 0.00021 0.00061 -0.00043 0.00019 2.73999 R6 2.08813 0.00001 0.00015 0.00007 0.00022 2.08835 R7 2.52279 -0.00019 -0.00023 0.00005 -0.00018 2.52261 R8 2.07377 0.00012 0.00014 0.00028 0.00043 2.07420 R9 2.07497 -0.00012 -0.00021 -0.00029 -0.00050 2.07447 A1 2.00682 0.00006 0.00012 0.00003 0.00015 2.00697 A2 2.14728 -0.00004 -0.00005 0.00016 0.00011 2.14739 A3 2.12908 -0.00001 -0.00007 -0.00020 -0.00027 2.12881 A4 2.09505 0.00000 -0.00025 -0.00034 -0.00059 2.09446 A5 2.18860 -0.00006 -0.00006 0.00018 0.00012 2.18871 A6 1.99951 0.00006 0.00031 0.00017 0.00048 1.99999 A7 1.99982 0.00001 0.00000 -0.00009 -0.00009 1.99973 A8 2.18739 0.00011 0.00031 0.00087 0.00118 2.18857 A9 2.09594 -0.00012 -0.00031 -0.00078 -0.00109 2.09485 A10 2.13052 -0.00017 -0.00054 -0.00099 -0.00152 2.12900 A11 2.14581 0.00010 0.00037 0.00085 0.00122 2.14703 A12 2.00684 0.00007 0.00016 0.00014 0.00031 2.00715 D1 -3.13270 0.00002 -0.00013 0.00009 -0.00004 -3.13274 D2 -0.00029 0.00003 -0.00007 0.00088 0.00081 0.00052 D3 0.00494 -0.00001 -0.00050 -0.00025 -0.00075 0.00419 D4 3.13735 -0.00001 -0.00044 0.00054 0.00011 3.13746 D5 -2.87234 -0.00001 -0.00052 -0.01746 -0.01797 -2.89032 D6 0.27851 -0.00003 -0.00021 -0.01830 -0.01851 0.26000 D7 0.26051 0.00000 -0.00046 -0.01670 -0.01716 0.24334 D8 -2.87182 -0.00002 -0.00016 -0.01754 -0.01770 -2.88952 D9 3.13741 0.00001 -0.00017 0.00021 0.00004 3.13745 D10 0.00043 0.00000 -0.00004 0.00015 0.00011 0.00055 D11 0.00555 -0.00002 0.00015 -0.00067 -0.00052 0.00503 D12 -3.13143 -0.00002 0.00028 -0.00073 -0.00045 -3.13188 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.026217 0.001800 NO RMS Displacement 0.009584 0.001200 NO Predicted change in Energy=-9.818031D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.966577 -0.470821 -0.156149 2 1 0 -9.645226 -0.211496 -1.173242 3 1 0 -11.052990 -0.472269 0.000736 4 6 0 -9.110518 -0.769053 0.823724 5 1 0 -9.489745 -1.031322 1.828021 6 6 0 -7.666228 -0.794793 0.698447 7 1 0 -7.141629 -1.298634 1.530435 8 6 0 -6.967783 -0.263574 -0.307515 9 1 0 -5.871854 -0.312412 -0.343866 10 1 0 -7.437388 0.255213 -1.153335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097723 0.000000 3 H 1.097683 1.851493 0.000000 4 C 1.334889 2.141181 2.130396 0.000000 5 H 2.116237 3.115103 2.468854 1.105084 0.000000 6 C 2.475257 2.785657 3.472892 1.449942 2.158031 7 H 3.392665 3.841840 4.280374 2.157874 2.381946 8 C 3.009756 2.814409 4.102132 2.475182 3.392675 9 H 4.102083 3.864762 5.195043 3.472857 4.280544 10 H 2.813948 2.256715 3.864413 2.785183 3.841331 6 7 8 9 10 6 C 0.000000 7 H 1.105108 0.000000 8 C 1.334907 2.116514 0.000000 9 H 2.130466 2.469406 1.097618 0.000000 10 H 2.141022 3.115210 1.097762 1.851576 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504395 -0.506864 0.037947 2 1 0 -1.111059 -1.519110 0.198070 3 1 0 -2.597201 -0.441230 -0.041895 4 6 0 -0.723213 0.572029 -0.049658 5 1 0 -1.173626 1.569405 -0.203214 6 6 0 0.723314 0.572057 0.049799 7 1 0 1.173482 1.569674 0.202680 8 6 0 1.504403 -0.506913 -0.037961 9 1 0 2.597167 -0.441598 0.041836 10 1 0 1.110585 -1.518990 -0.198237 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8170797 5.8771198 4.6048073 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0074684306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000022 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.487855724105E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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 -0.000051077 -0.000003923 -0.000019112 2 1 0.000033568 -0.000002267 -0.000008238 3 1 0.000014536 0.000008363 0.000015954 4 6 -0.000026996 0.000001332 -0.000000841 5 1 0.000024657 -0.000020178 -0.000001156 6 6 0.000019809 0.000040069 0.000042528 7 1 -0.000002574 -0.000000305 -0.000034741 8 6 -0.000024531 0.000004522 -0.000003015 9 1 0.000018311 -0.000015602 0.000011472 10 1 -0.000005703 -0.000012010 -0.000002851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051077 RMS 0.000020832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032295 RMS 0.000015872 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 Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 16 15 18 17 19 21 20 22 23 24 DE= -1.23D-06 DEPred=-9.82D-07 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 8.4090D-02 1.0745D-01 Trust test= 1.26D+00 RLast= 3.58D-02 DXMaxT set to 8.41D-02 ITU= 1 1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00057 0.01836 0.02131 0.02779 0.02903 Eigenvalues --- 0.04880 0.05254 0.12376 0.15020 0.15699 Eigenvalues --- 0.16133 0.16205 0.16299 0.18606 0.20767 Eigenvalues --- 0.35483 0.35954 0.36895 0.37173 0.37241 Eigenvalues --- 0.37293 0.54198 0.81389 0.85072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-2.40346060D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.49601 -0.56368 0.06767 Iteration 1 RMS(Cart)= 0.00613097 RMS(Int)= 0.00001651 Iteration 2 RMS(Cart)= 0.00002581 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07440 0.00002 -0.00005 0.00007 0.00002 2.07441 R2 2.07432 -0.00001 -0.00001 -0.00001 -0.00002 2.07430 R3 2.52258 0.00001 0.00018 -0.00011 0.00007 2.52264 R4 2.08831 0.00000 0.00003 -0.00002 0.00000 2.08831 R5 2.73999 0.00000 -0.00018 0.00012 -0.00006 2.73994 R6 2.08835 -0.00003 0.00004 -0.00005 0.00000 2.08835 R7 2.52261 -0.00002 0.00001 0.00000 0.00002 2.52263 R8 2.07420 0.00002 0.00015 -0.00005 0.00010 2.07429 R9 2.07447 0.00000 -0.00015 0.00009 -0.00006 2.07441 A1 2.00697 0.00003 0.00002 0.00009 0.00011 2.00708 A2 2.14739 -0.00003 0.00008 -0.00010 -0.00002 2.14737 A3 2.12881 0.00000 -0.00010 0.00002 -0.00008 2.12873 A4 2.09446 0.00003 -0.00018 0.00007 -0.00011 2.09434 A5 2.18871 -0.00001 0.00008 0.00019 0.00027 2.18899 A6 1.99999 -0.00002 0.00010 -0.00026 -0.00016 1.99983 A7 1.99973 0.00001 -0.00004 0.00004 -0.00001 1.99972 A8 2.18857 0.00001 0.00045 0.00005 0.00050 2.18907 A9 2.09485 -0.00002 -0.00040 -0.00009 -0.00049 2.09436 A10 2.12900 -0.00002 -0.00052 0.00018 -0.00034 2.12866 A11 2.14703 0.00000 0.00044 -0.00014 0.00030 2.14733 A12 2.00715 0.00002 0.00008 -0.00004 0.00004 2.00719 D1 -3.13274 0.00000 0.00004 0.00001 0.00005 -3.13269 D2 0.00052 0.00000 0.00043 -0.00018 0.00025 0.00077 D3 0.00419 0.00001 -0.00015 0.00044 0.00029 0.00448 D4 3.13746 0.00001 0.00024 0.00024 0.00049 3.13794 D5 -2.89032 0.00001 -0.00869 -0.00241 -0.01109 -2.90141 D6 0.26000 -0.00001 -0.00909 -0.00276 -0.01185 0.24816 D7 0.24334 0.00000 -0.00831 -0.00259 -0.01090 0.23244 D8 -2.88952 -0.00002 -0.00871 -0.00295 -0.01166 -2.90118 D9 3.13745 0.00002 0.00010 0.00024 0.00033 3.13778 D10 0.00055 0.00000 0.00007 -0.00001 0.00006 0.00061 D11 0.00503 0.00000 -0.00032 -0.00014 -0.00046 0.00457 D12 -3.13188 -0.00002 -0.00035 -0.00038 -0.00073 -3.13261 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.016732 0.001800 NO RMS Displacement 0.006131 0.001200 NO Predicted change in Energy=-1.734102D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.966590 -0.468592 -0.155485 2 1 0 -9.644954 -0.202642 -1.170787 3 1 0 -11.053084 -0.472913 0.000701 4 6 0 -9.110662 -0.770925 0.823293 5 1 0 -9.490249 -1.039890 1.825684 6 6 0 -7.666217 -0.792909 0.699432 7 1 0 -7.140855 -1.290988 1.534399 8 6 0 -6.967945 -0.265520 -0.308674 9 1 0 -5.871798 -0.311897 -0.343134 10 1 0 -7.437584 0.247118 -1.158174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097733 0.000000 3 H 1.097671 1.851556 0.000000 4 C 1.334925 2.141208 2.130369 0.000000 5 H 2.116202 3.115085 2.468699 1.105086 0.000000 6 C 2.475435 2.785953 3.472965 1.449912 2.157900 7 H 3.393645 3.843572 4.281006 2.157841 2.380662 8 C 3.009414 2.813107 4.102082 2.475484 3.393693 9 H 4.102083 3.864409 5.195177 3.472967 4.280997 10 H 2.813094 2.252760 3.864360 2.786004 3.843596 6 7 8 9 10 6 C 0.000000 7 H 1.105106 0.000000 8 C 1.334916 2.116224 0.000000 9 H 2.130319 2.468655 1.097669 0.000000 10 H 2.141175 3.115088 1.097728 1.851613 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504259 -0.507166 0.036274 2 1 0 -1.110338 -1.520276 0.189411 3 1 0 -2.597269 -0.441124 -0.040210 4 6 0 -0.723411 0.572324 -0.047411 5 1 0 -1.174478 1.570477 -0.193851 6 6 0 0.723394 0.572285 0.047458 7 1 0 1.174421 1.570501 0.193739 8 6 0 1.504280 -0.507162 -0.036291 9 1 0 2.597288 -0.440989 0.040073 10 1 0 1.110353 -1.520277 -0.189348 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8135989 5.8787755 4.6037462 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0075076227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000013 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.487853549916E-01 A.U. after 10 cycles NFock= 9 Conv=0.23D-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 -0.000011349 -0.000008090 0.000002827 2 1 0.000013439 0.000002151 -0.000000522 3 1 0.000007839 0.000000816 0.000006522 4 6 -0.000012610 0.000010527 -0.000023523 5 1 0.000011402 -0.000005026 0.000001838 6 6 0.000006265 0.000001453 0.000021616 7 1 -0.000008503 0.000001535 -0.000007418 8 6 0.000007271 -0.000000523 0.000006220 9 1 -0.000005895 -0.000002944 -0.000003255 10 1 -0.000007859 0.000000101 -0.000004306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023523 RMS 0.000008829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015185 RMS 0.000007454 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 16 15 18 17 19 21 20 22 23 24 25 DE= -2.17D-07 DEPred=-1.73D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.28D-02 DXMaxT set to 8.41D-02 ITU= 0 1 1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00045 0.01849 0.02096 0.02741 0.02891 Eigenvalues --- 0.04837 0.05158 0.12268 0.15175 0.15721 Eigenvalues --- 0.15881 0.16186 0.16222 0.18639 0.20937 Eigenvalues --- 0.35499 0.36036 0.36836 0.37177 0.37212 Eigenvalues --- 0.37328 0.53787 0.81345 0.86059 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-3.78313957D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.43582 -0.54044 0.10791 -0.00329 Iteration 1 RMS(Cart)= 0.00190318 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000245 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 (Linear) (Quad) (Total) R1 2.07441 0.00000 0.00002 -0.00001 0.00001 2.07443 R2 2.07430 -0.00001 -0.00001 -0.00001 -0.00002 2.07428 R3 2.52264 -0.00001 0.00001 -0.00001 0.00000 2.52264 R4 2.08831 0.00000 0.00000 0.00001 0.00001 2.08832 R5 2.73994 -0.00001 -0.00003 0.00002 -0.00002 2.73992 R6 2.08835 -0.00001 -0.00002 0.00000 -0.00002 2.08832 R7 2.52263 0.00000 0.00002 -0.00001 0.00001 2.52264 R8 2.07429 -0.00001 0.00000 -0.00002 -0.00002 2.07428 R9 2.07441 0.00001 0.00002 -0.00001 0.00001 2.07442 A1 2.00708 0.00001 0.00003 0.00004 0.00008 2.00715 A2 2.14737 -0.00001 -0.00002 -0.00002 -0.00005 2.14732 A3 2.12873 0.00000 -0.00001 -0.00002 -0.00003 2.12870 A4 2.09434 0.00001 0.00001 0.00001 0.00002 2.09436 A5 2.18899 0.00000 0.00011 0.00000 0.00011 2.18909 A6 1.99983 -0.00001 -0.00011 -0.00001 -0.00012 1.99971 A7 1.99972 0.00000 0.00001 -0.00001 -0.00001 1.99971 A8 2.18907 -0.00002 0.00010 -0.00006 0.00004 2.18912 A9 2.09436 0.00001 -0.00011 0.00007 -0.00003 2.09433 A10 2.12866 0.00001 0.00000 0.00002 0.00002 2.12867 A11 2.14733 -0.00001 0.00001 -0.00002 -0.00001 2.14732 A12 2.00719 0.00000 -0.00001 0.00001 -0.00001 2.00718 D1 -3.13269 0.00000 0.00002 -0.00009 -0.00007 -3.13276 D2 0.00077 0.00000 0.00002 -0.00006 -0.00004 0.00073 D3 0.00448 0.00000 0.00019 -0.00014 0.00006 0.00453 D4 3.13794 0.00000 0.00019 -0.00011 0.00009 3.13803 D5 -2.90141 0.00000 -0.00297 -0.00046 -0.00342 -2.90483 D6 0.24816 0.00000 -0.00323 -0.00041 -0.00364 0.24451 D7 0.23244 0.00000 -0.00297 -0.00043 -0.00339 0.22905 D8 -2.90118 -0.00001 -0.00323 -0.00038 -0.00362 -2.90479 D9 3.13778 0.00001 0.00014 0.00005 0.00019 3.13797 D10 0.00061 0.00000 0.00001 0.00004 0.00006 0.00066 D11 0.00457 0.00000 -0.00014 0.00010 -0.00005 0.00452 D12 -3.13261 0.00000 -0.00027 0.00009 -0.00018 -3.13279 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005288 0.001800 NO RMS Displacement 0.001903 0.001200 NO Predicted change in Energy=-1.393722D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.966537 -0.467903 -0.155309 2 1 0 -9.644737 -0.199843 -1.170011 3 1 0 -11.053053 -0.473141 0.000613 4 6 0 -9.110688 -0.771486 0.823149 5 1 0 -9.490366 -1.042516 1.824953 6 6 0 -7.666192 -0.792353 0.699799 7 1 0 -7.140668 -1.288640 1.535715 8 6 0 -6.968027 -0.266140 -0.309004 9 1 0 -5.871843 -0.311730 -0.343083 10 1 0 -7.437828 0.244594 -1.159569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097739 0.000000 3 H 1.097659 1.851595 0.000000 4 C 1.334924 2.141185 2.130342 0.000000 5 H 2.116214 3.115083 2.468684 1.105090 0.000000 6 C 2.475494 2.786019 3.472980 1.449904 2.157815 7 H 3.393923 3.844060 4.281161 2.157818 2.380192 8 C 3.009219 2.812563 4.101969 2.475509 3.393925 9 H 4.101972 3.864073 5.195105 3.472980 4.281137 10 H 2.812572 2.251240 3.864067 2.786046 3.844078 6 7 8 9 10 6 C 0.000000 7 H 1.105093 0.000000 8 C 1.334922 2.116199 0.000000 9 H 2.130326 2.468633 1.097661 0.000000 10 H 2.141182 3.115071 1.097736 1.851609 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504183 -0.507255 0.035768 2 1 0 -1.110031 -1.520617 0.186668 3 1 0 -2.597248 -0.441091 -0.039630 4 6 0 -0.723448 0.572408 -0.046726 5 1 0 -1.174670 1.570815 -0.190965 6 6 0 0.723440 0.572396 0.046735 7 1 0 1.174682 1.570801 0.190956 8 6 0 1.504185 -0.507255 -0.035774 9 1 0 2.597253 -0.441045 0.039581 10 1 0 1.110044 -1.520625 -0.186631 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8116825 5.8796072 4.6035912 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0079190668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000005 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.487853383613E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-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 -0.000000746 -0.000002117 0.000000601 2 1 0.000001714 0.000000583 0.000000621 3 1 0.000000679 -0.000000395 0.000002087 4 6 -0.000001322 0.000002221 -0.000004752 5 1 0.000000664 -0.000000191 -0.000000415 6 6 0.000002657 -0.000000118 0.000002075 7 1 -0.000002605 0.000000438 -0.000000362 8 6 0.000001052 -0.000000749 0.000001844 9 1 -0.000001054 -0.000000584 -0.000000839 10 1 -0.000001040 0.000000912 -0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004752 RMS 0.000001553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003920 RMS 0.000001391 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 Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 16 15 18 17 19 21 20 22 23 24 25 26 DE= -1.66D-08 DEPred=-1.39D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 7.05D-03 DXMaxT set to 8.41D-02 ITU= 0 0 1 1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00042 0.01849 0.02069 0.02723 0.02880 Eigenvalues --- 0.04795 0.05080 0.11762 0.13860 0.15476 Eigenvalues --- 0.15819 0.16178 0.16234 0.18432 0.20708 Eigenvalues --- 0.35488 0.35794 0.36814 0.37131 0.37208 Eigenvalues --- 0.37373 0.53573 0.81132 0.85959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.27485647D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.10791 -0.11399 -0.00362 0.01125 -0.00156 Iteration 1 RMS(Cart)= 0.00008859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 R2 2.07428 0.00000 0.00000 0.00000 0.00000 2.07427 R3 2.52264 0.00000 0.00000 0.00000 0.00000 2.52264 R4 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 R5 2.73992 0.00000 0.00000 0.00000 0.00000 2.73992 R6 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 R7 2.52264 0.00000 0.00000 0.00000 0.00000 2.52264 R8 2.07428 0.00000 0.00000 0.00000 0.00000 2.07427 R9 2.07442 0.00000 0.00000 0.00000 0.00001 2.07443 A1 2.00715 0.00000 0.00001 0.00001 0.00002 2.00717 A2 2.14732 0.00000 -0.00001 0.00000 0.00000 2.14732 A3 2.12870 0.00000 0.00000 -0.00001 -0.00001 2.12869 A4 2.09436 0.00000 0.00001 -0.00001 -0.00001 2.09435 A5 2.18909 0.00000 0.00001 0.00001 0.00002 2.18911 A6 1.99971 0.00000 -0.00001 0.00000 -0.00002 1.99969 A7 1.99971 0.00000 0.00000 -0.00001 -0.00001 1.99970 A8 2.18912 0.00000 -0.00001 0.00001 0.00000 2.18912 A9 2.09433 0.00000 0.00001 0.00000 0.00001 2.09434 A10 2.12867 0.00000 0.00001 0.00000 0.00001 2.12868 A11 2.14732 0.00000 -0.00001 0.00000 -0.00001 2.14732 A12 2.00718 0.00000 0.00000 0.00000 0.00000 2.00718 D1 -3.13276 0.00000 -0.00001 -0.00001 -0.00002 -3.13278 D2 0.00073 0.00000 -0.00001 -0.00002 -0.00003 0.00070 D3 0.00453 0.00000 0.00001 -0.00001 0.00000 0.00454 D4 3.13803 0.00000 0.00000 -0.00001 -0.00001 3.13801 D5 -2.90483 0.00000 -0.00013 -0.00001 -0.00014 -2.90497 D6 0.24451 0.00000 -0.00014 -0.00002 -0.00017 0.24435 D7 0.22905 0.00000 -0.00014 -0.00002 -0.00016 0.22889 D8 -2.90479 0.00000 -0.00015 -0.00003 -0.00018 -2.90497 D9 3.13797 0.00000 0.00002 0.00003 0.00005 3.13802 D10 0.00066 0.00000 0.00000 0.00003 0.00004 0.00070 D11 0.00452 0.00000 0.00000 0.00002 0.00002 0.00454 D12 -3.13279 0.00000 -0.00001 0.00002 0.00001 -3.13278 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000268 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.982453D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3349 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1051 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4499 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1051 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3349 -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) 115.0015 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0325 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9656 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9978 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.4257 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.575 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.575 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.4272 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.9963 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.964 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0326 -DE/DX = 0.0 ! ! A12 A(9,8,10) 115.003 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.494 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0419 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2598 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.7957 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -166.4346 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 14.0096 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 13.1234 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -166.4324 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 179.7925 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.038 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.2589 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -179.4956 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.966537 -0.467903 -0.155309 2 1 0 -9.644737 -0.199843 -1.170011 3 1 0 -11.053053 -0.473141 0.000613 4 6 0 -9.110688 -0.771486 0.823149 5 1 0 -9.490366 -1.042516 1.824953 6 6 0 -7.666192 -0.792353 0.699799 7 1 0 -7.140668 -1.288640 1.535715 8 6 0 -6.968027 -0.266140 -0.309004 9 1 0 -5.871843 -0.311730 -0.343083 10 1 0 -7.437828 0.244594 -1.159569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097739 0.000000 3 H 1.097659 1.851595 0.000000 4 C 1.334924 2.141185 2.130342 0.000000 5 H 2.116214 3.115083 2.468684 1.105090 0.000000 6 C 2.475494 2.786019 3.472980 1.449904 2.157815 7 H 3.393923 3.844060 4.281161 2.157818 2.380192 8 C 3.009219 2.812563 4.101969 2.475509 3.393925 9 H 4.101972 3.864073 5.195105 3.472980 4.281137 10 H 2.812572 2.251240 3.864067 2.786046 3.844078 6 7 8 9 10 6 C 0.000000 7 H 1.105093 0.000000 8 C 1.334922 2.116199 0.000000 9 H 2.130326 2.468633 1.097661 0.000000 10 H 2.141182 3.115071 1.097736 1.851609 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504183 -0.507255 0.035768 2 1 0 -1.110031 -1.520617 0.186668 3 1 0 -2.597248 -0.441091 -0.039630 4 6 0 -0.723448 0.572408 -0.046726 5 1 0 -1.174670 1.570815 -0.190965 6 6 0 0.723440 0.572396 0.046735 7 1 0 1.174682 1.570801 0.190956 8 6 0 1.504185 -0.507255 -0.035774 9 1 0 2.597253 -0.441045 0.039581 10 1 0 1.110044 -1.520625 -0.186631 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8116825 5.8796072 4.6035912 ********************************************************************** 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 -0.45259 -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 4.208333 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887837 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887339 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136758 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.879730 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136762 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.879734 0.000000 0.000000 0.000000 8 C 0.000000 4.208333 0.000000 0.000000 9 H 0.000000 0.000000 0.887339 0.000000 10 H 0.000000 0.000000 0.000000 0.887836 Mulliken charges: 1 1 C -0.208333 2 H 0.112163 3 H 0.112661 4 C -0.136758 5 H 0.120270 6 C -0.136762 7 H 0.120266 8 C -0.208333 9 H 0.112661 10 H 0.112164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016491 4 C -0.016488 6 C -0.016495 8 C 0.016493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0354 Z= 0.0000 Tot= 0.0354 N-N= 7.000791906682D+01 E-N=-1.117237486767D+02 KE=-1.339883381671D+01 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RAM1|ZDO|C4H6|WD812|09-Nov-2014|0| |# opt freq am1 geom=connectivity||opt2||0,1|C,-9.96653723,-0.46790265 04,-0.1553092714|H,-9.6447373027,-0.1998431154,-1.1700110139|H,-11.053 0530044,-0.4731412374,0.0006128674|C,-9.1106879985,-0.7714859,0.823149 3637|H,-9.4903656081,-1.0425164322,1.8249533975|C,-7.6661915142,-0.792 3532779,0.6997991754|H,-7.1406675903,-1.2886397029,1.5357154247|C,-6.9 68026551,-0.2661403238,-0.3090037544|H,-5.8718426998,-0.3117304828,-0. 3430826921|H,-7.4378280511,0.244593553,-1.159569057||Version=EM64W-G09 RevD.01|State=1-A|HF=0.0487853|RMSD=3.936e-009|RMSF=1.553e-006|Dipole= -0.0010183,0.0053578,-0.0128167|PG=C01 [X(C4H6)]||@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 09 18:49:47 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" ---- opt2 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-9.96653723,-0.4679026504,-0.1553092714 H,0,-9.6447373027,-0.1998431154,-1.1700110139 H,0,-11.0530530044,-0.4731412374,0.0006128674 C,0,-9.1106879985,-0.7714859,0.8231493637 H,0,-9.4903656081,-1.0425164322,1.8249533975 C,0,-7.6661915142,-0.7923532779,0.6997991754 H,0,-7.1406675903,-1.2886397029,1.5357154247 C,0,-6.968026551,-0.2661403238,-0.3090037544 H,0,-5.8718426998,-0.3117304828,-0.3430826921 H,0,-7.4378280511,0.244593553,-1.159569057 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0977 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3349 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.1051 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4499 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1051 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3349 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0977 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.0015 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.0325 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.9656 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.9978 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.4257 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.575 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.575 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.4272 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.9963 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 121.964 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.0326 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 115.003 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.494 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0419 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.2598 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.7957 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -166.4346 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 14.0096 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 13.1234 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -166.4324 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 179.7925 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 0.038 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 0.2589 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -179.4956 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.966537 -0.467903 -0.155309 2 1 0 -9.644737 -0.199843 -1.170011 3 1 0 -11.053053 -0.473141 0.000613 4 6 0 -9.110688 -0.771486 0.823149 5 1 0 -9.490366 -1.042516 1.824953 6 6 0 -7.666192 -0.792353 0.699799 7 1 0 -7.140668 -1.288640 1.535715 8 6 0 -6.968027 -0.266140 -0.309004 9 1 0 -5.871843 -0.311730 -0.343083 10 1 0 -7.437828 0.244594 -1.159569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097739 0.000000 3 H 1.097659 1.851595 0.000000 4 C 1.334924 2.141185 2.130342 0.000000 5 H 2.116214 3.115083 2.468684 1.105090 0.000000 6 C 2.475494 2.786019 3.472980 1.449904 2.157815 7 H 3.393923 3.844060 4.281161 2.157818 2.380192 8 C 3.009219 2.812563 4.101969 2.475509 3.393925 9 H 4.101972 3.864073 5.195105 3.472980 4.281137 10 H 2.812572 2.251240 3.864067 2.786046 3.844078 6 7 8 9 10 6 C 0.000000 7 H 1.105093 0.000000 8 C 1.334922 2.116199 0.000000 9 H 2.130326 2.468633 1.097661 0.000000 10 H 2.141182 3.115071 1.097736 1.851609 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504183 -0.507255 0.035768 2 1 0 -1.110031 -1.520617 0.186668 3 1 0 -2.597248 -0.441091 -0.039630 4 6 0 -0.723448 0.572408 -0.046726 5 1 0 -1.174670 1.570815 -0.190965 6 6 0 0.723440 0.572396 0.046735 7 1 0 1.174682 1.570801 0.190956 8 6 0 1.504185 -0.507255 -0.035774 9 1 0 2.597253 -0.441045 0.039581 10 1 0 1.110044 -1.520625 -0.186631 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8116825 5.8796072 4.6035912 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0079190668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.487853383611E-01 A.U. after 2 cycles NFock= 1 Conv=0.43D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.98D-01 Max=3.61D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.36D-02 Max=2.39D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=5.11D-03 Max=2.18D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=4.14D-04 Max=2.27D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=4.25D-05 Max=1.71D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=4.49D-06 Max=2.10D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=6.61D-07 Max=2.76D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 5 RMS=8.50D-08 Max=2.98D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=9.19D-09 Max=3.74D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -0.45259 -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 4.208333 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887837 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887339 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136758 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.879730 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136762 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.879734 0.000000 0.000000 0.000000 8 C 0.000000 4.208333 0.000000 0.000000 9 H 0.000000 0.000000 0.887339 0.000000 10 H 0.000000 0.000000 0.000000 0.887836 Mulliken charges: 1 1 C -0.208333 2 H 0.112163 3 H 0.112661 4 C -0.136758 5 H 0.120270 6 C -0.136762 7 H 0.120266 8 C -0.208333 9 H 0.112661 10 H 0.112164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016491 4 C -0.016488 6 C -0.016495 8 C 0.016493 APT charges: 1 1 C -0.194398 2 H 0.082547 3 H 0.104439 4 C -0.086207 5 H 0.093620 6 C -0.086206 7 H 0.093615 8 C -0.194399 9 H 0.104438 10 H 0.082548 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007412 4 C 0.007413 6 C 0.007409 8 C -0.007412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0354 Z= 0.0000 Tot= 0.0354 N-N= 7.000791906682D+01 E-N=-1.117237486762D+02 KE=-1.339883381671D+01 Exact polarizability: 54.992 0.000 43.445 -0.445 0.000 7.383 Approx polarizability: 34.612 0.000 33.527 -0.419 0.000 5.308 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.2556 -0.1576 -0.0133 0.6225 1.2509 3.4417 Low frequencies --- 53.6444 304.4324 480.2935 Diagonal vibrational polarizability: 0.2598543 0.5036597 4.3082709 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 53.6444 304.4324 480.2935 Red. masses -- 1.4973 2.5656 1.1703 Frc consts -- 0.0025 0.1401 0.1591 IR Inten -- 0.0252 0.0412 7.6858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.08 0.23 -0.07 0.00 0.01 0.01 0.04 2 1 -0.03 0.06 0.46 0.48 0.03 0.05 0.11 -0.02 -0.37 3 1 0.00 -0.01 -0.11 0.22 -0.36 -0.03 -0.02 0.00 0.54 4 6 0.01 -0.01 -0.12 0.00 0.10 -0.01 -0.02 0.03 -0.07 5 1 0.05 -0.05 -0.49 -0.11 0.03 -0.04 -0.04 0.06 0.21 6 6 -0.01 -0.01 0.12 0.00 0.10 0.01 -0.02 -0.03 -0.07 7 1 -0.05 -0.05 0.49 0.11 0.03 0.04 -0.04 -0.06 0.21 8 6 0.01 0.01 -0.08 -0.23 -0.07 0.00 0.01 -0.01 0.04 9 1 0.00 -0.01 0.11 -0.22 -0.36 0.03 -0.02 0.00 0.54 10 1 0.03 0.06 -0.46 -0.48 0.03 -0.05 0.11 0.02 -0.37 4 5 6 A A A Frequencies -- 593.5876 696.4514 942.5407 Red. masses -- 2.0387 1.3090 1.1504 Frc consts -- 0.4232 0.3741 0.6021 IR Inten -- 0.6044 0.2134 39.3238 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.02 2 1 0.45 0.21 0.13 -0.05 0.04 0.39 0.05 -0.02 -0.27 3 1 0.06 -0.36 -0.14 0.03 -0.05 -0.56 -0.02 -0.01 0.19 4 6 -0.11 0.17 0.01 -0.01 0.01 0.12 0.00 0.01 0.08 5 1 -0.01 0.19 -0.04 -0.03 0.00 0.14 0.06 -0.06 -0.61 6 6 -0.11 -0.17 0.01 0.01 0.01 -0.12 0.00 -0.01 0.08 7 1 -0.01 -0.19 -0.04 0.03 0.00 -0.14 0.06 0.06 -0.61 8 6 0.07 -0.05 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.02 9 1 0.06 0.36 -0.14 -0.03 -0.05 0.56 -0.02 0.01 0.19 10 1 0.45 -0.21 0.13 0.05 0.04 -0.39 0.05 0.02 -0.27 7 8 9 A A A Frequencies -- 957.6495 996.7028 1052.0784 Red. masses -- 1.3899 1.4289 1.3792 Frc consts -- 0.7510 0.8363 0.8995 IR Inten -- 0.0124 0.5996 1.1981 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.12 2 1 -0.36 -0.18 -0.02 0.03 -0.02 -0.23 0.03 -0.06 -0.50 3 1 0.13 0.54 -0.05 -0.02 -0.04 0.03 0.03 -0.06 -0.48 4 6 0.06 0.00 0.01 -0.02 0.02 0.14 0.00 0.00 -0.05 5 1 -0.07 -0.07 -0.06 0.03 -0.08 -0.65 0.00 0.00 0.02 6 6 -0.06 0.00 -0.01 0.02 0.02 -0.14 0.00 0.00 0.05 7 1 0.07 -0.07 0.06 -0.03 -0.08 0.65 0.00 0.00 -0.02 8 6 -0.12 -0.02 -0.01 0.01 0.00 0.01 0.01 0.01 -0.12 9 1 -0.13 0.54 0.05 0.02 -0.04 -0.03 -0.03 -0.06 0.48 10 1 0.36 -0.18 0.02 -0.03 -0.02 0.23 -0.03 -0.06 0.50 10 11 12 A A A Frequencies -- 1054.5855 1085.0701 1186.2765 Red. masses -- 1.3377 1.6535 1.4405 Frc consts -- 0.8765 1.1470 1.1944 IR Inten -- 91.6933 2.8023 0.0442 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.12 -0.12 0.03 -0.01 0.04 0.05 0.00 2 1 -0.02 0.07 0.50 0.35 0.18 0.00 0.21 0.10 0.00 3 1 -0.03 0.05 0.48 -0.13 -0.48 0.04 0.05 0.05 -0.02 4 6 0.00 0.00 0.03 0.08 -0.09 0.00 0.10 -0.07 0.03 5 1 0.01 0.00 0.02 0.25 0.01 0.06 0.63 0.17 0.01 6 6 0.00 0.00 0.03 0.08 0.09 0.00 -0.10 -0.07 -0.03 7 1 0.01 0.00 0.02 0.25 -0.01 0.06 -0.63 0.17 -0.01 8 6 0.01 0.01 -0.12 -0.12 -0.03 -0.01 -0.04 0.05 0.00 9 1 -0.03 -0.05 0.48 -0.13 0.48 0.04 -0.05 0.05 0.02 10 1 -0.02 -0.07 0.50 0.35 -0.18 0.00 -0.21 0.10 0.00 13 14 15 A A A Frequencies -- 1288.1713 1354.9885 1401.6658 Red. masses -- 1.1440 1.4207 1.0908 Frc consts -- 1.1185 1.5368 1.2626 IR Inten -- 0.0458 0.0001 0.8616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.01 0.01 -0.07 0.01 -0.02 -0.03 0.00 2 1 -0.17 -0.13 0.01 -0.37 -0.21 0.01 0.45 0.16 0.01 3 1 0.00 -0.03 0.01 -0.02 -0.15 0.02 0.03 0.50 -0.06 4 6 -0.04 0.02 -0.01 -0.09 0.07 -0.01 -0.03 -0.04 0.00 5 1 0.60 0.30 0.01 0.43 0.30 0.00 0.12 0.03 0.01 6 6 -0.04 -0.02 -0.01 0.09 0.07 0.01 -0.03 0.04 0.00 7 1 0.60 -0.30 0.01 -0.43 0.30 0.00 0.12 -0.03 0.01 8 6 0.00 0.06 0.01 -0.01 -0.07 -0.01 -0.02 0.03 0.00 9 1 0.00 0.03 0.01 0.02 -0.15 -0.02 0.03 -0.50 -0.06 10 1 -0.17 0.13 0.01 0.37 -0.21 -0.01 0.45 -0.16 0.01 16 17 18 A A A Frequencies -- 1449.4905 1836.1645 1867.6743 Red. masses -- 1.4061 7.6935 9.5348 Frc consts -- 1.7406 15.2826 19.5959 IR Inten -- 4.0996 0.7186 0.3931 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 -0.01 -0.22 -0.30 0.02 0.22 0.29 -0.02 2 1 -0.42 -0.11 -0.01 0.16 -0.16 0.03 -0.16 0.16 -0.02 3 1 -0.01 -0.52 0.06 -0.20 0.10 -0.03 0.20 -0.01 0.01 4 6 0.10 -0.02 0.01 0.25 0.33 -0.02 -0.42 -0.29 0.01 5 1 -0.09 -0.10 0.00 -0.29 0.06 -0.03 0.01 -0.15 0.03 6 6 -0.10 -0.02 -0.01 0.25 -0.33 -0.02 0.42 -0.29 -0.01 7 1 0.09 -0.10 0.00 -0.29 -0.06 -0.03 -0.01 -0.15 -0.03 8 6 -0.04 0.08 0.01 -0.22 0.30 0.02 -0.22 0.29 0.02 9 1 0.01 -0.52 -0.06 -0.20 -0.10 -0.03 -0.20 -0.01 -0.01 10 1 0.42 -0.11 0.01 0.16 0.16 0.03 0.16 0.16 0.02 19 20 21 A A A Frequencies -- 3142.4238 3150.0126 3178.5246 Red. masses -- 1.0756 1.0807 1.1033 Frc consts -- 6.2581 6.3179 6.5675 IR Inten -- 0.3584 15.3750 9.1816 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.02 0.02 0.00 0.05 -0.04 0.01 2 1 -0.07 0.18 -0.03 0.08 -0.23 0.03 -0.15 0.44 -0.06 3 1 -0.14 0.00 -0.01 0.20 0.00 0.01 -0.47 0.01 -0.03 4 6 -0.02 0.05 -0.01 0.02 -0.05 0.01 0.01 -0.02 0.00 5 1 0.27 -0.60 0.09 -0.26 0.57 -0.08 -0.09 0.22 -0.03 6 6 -0.02 -0.05 -0.01 -0.02 -0.05 -0.01 0.01 0.02 0.00 7 1 0.27 0.60 0.09 0.26 0.57 0.08 -0.09 -0.21 -0.03 8 6 0.02 0.01 0.00 0.02 0.02 0.00 0.05 0.04 0.01 9 1 -0.14 0.00 -0.01 -0.20 0.00 -0.01 -0.47 -0.01 -0.03 10 1 -0.07 -0.18 -0.03 -0.08 -0.23 -0.03 -0.15 -0.44 -0.06 22 23 24 A A A Frequencies -- 3180.4309 3214.1341 3215.5294 Red. masses -- 1.1038 1.0541 1.0533 Frc consts -- 6.5786 6.4157 6.4166 IR Inten -- 20.1072 41.3101 17.8667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.01 -0.03 -0.04 0.00 0.03 0.03 0.00 2 1 0.15 -0.43 0.06 -0.18 0.45 -0.07 0.18 -0.44 0.07 3 1 0.43 -0.01 0.03 0.51 -0.04 0.04 -0.52 0.04 -0.04 4 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.13 -0.29 0.04 -0.01 0.03 0.00 0.01 -0.02 0.00 6 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.13 -0.29 -0.04 -0.01 -0.03 0.00 -0.01 -0.02 0.00 8 6 0.05 0.04 0.01 -0.03 0.04 0.00 -0.03 0.03 0.00 9 1 -0.43 -0.01 -0.03 0.51 0.04 0.04 0.52 0.04 0.04 10 1 -0.15 -0.43 -0.06 -0.18 -0.45 -0.07 -0.18 -0.44 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 86.71770 306.94928 392.02899 X 1.00000 0.00000 0.00279 Y 0.00000 1.00000 0.00000 Z -0.00279 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99880 0.28218 0.22094 Rotational constants (GHZ): 20.81168 5.87961 4.60359 Zero-point vibrational energy 225391.5 (Joules/Mol) 53.86987 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.18 438.01 691.03 854.04 1002.04 (Kelvin) 1356.10 1377.84 1434.03 1513.70 1517.31 1561.17 1706.79 1853.39 1949.52 2016.68 2085.49 2641.83 2687.16 4521.24 4532.16 4573.18 4575.92 4624.42 4626.42 Zero-point correction= 0.085847 (Hartree/Particle) Thermal correction to Energy= 0.090705 Thermal correction to Enthalpy= 0.091649 Thermal correction to Gibbs Free Energy= 0.058406 Sum of electronic and zero-point Energies= 0.134632 Sum of electronic and thermal Energies= 0.139491 Sum of electronic and thermal Enthalpies= 0.140435 Sum of electronic and thermal Free Energies= 0.107191 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.918 15.695 69.968 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.860 Vibrational 55.141 9.734 8.224 Vibration 1 0.596 1.976 4.678 Vibration 2 0.695 1.665 1.392 Vibration 3 0.837 1.294 0.709 Vibration 4 0.951 1.045 0.461 Q Log10(Q) Ln(Q) Total Bot 0.136570D-26 -26.864645 -61.858132 Total V=0 0.418983D+13 12.622197 29.063682 Vib (Bot) 0.239139D-38 -38.621350 -88.928945 Vib (Bot) 1 0.385217D+01 0.585705 1.348636 Vib (Bot) 2 0.623126D+00 -0.205424 -0.473007 Vib (Bot) 3 0.348130D+00 -0.458259 -1.055180 Vib (Bot) 4 0.253212D+00 -0.596515 -1.373527 Vib (V=0) 0.733655D+01 0.865492 1.992869 Vib (V=0) 1 0.438448D+01 0.641918 1.478072 Vib (V=0) 2 0.129893D+01 0.113585 0.261539 Vib (V=0) 3 0.110926D+01 0.045032 0.103691 Vib (V=0) 4 0.106046D+01 0.025495 0.058704 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.365673D+05 4.563093 10.506909 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000746 -0.000002117 0.000000601 2 1 0.000001714 0.000000584 0.000000621 3 1 0.000000679 -0.000000395 0.000002087 4 6 -0.000001322 0.000002222 -0.000004751 5 1 0.000000664 -0.000000191 -0.000000415 6 6 0.000002657 -0.000000118 0.000002075 7 1 -0.000002605 0.000000438 -0.000000362 8 6 0.000001052 -0.000000749 0.000001844 9 1 -0.000001054 -0.000000585 -0.000000839 10 1 -0.000001039 0.000000912 -0.000000860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004751 RMS 0.000001553 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003920 RMS 0.000001391 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00040 0.01998 0.02176 0.02722 0.02805 Eigenvalues --- 0.04942 0.04995 0.09815 0.09993 0.11314 Eigenvalues --- 0.11627 0.12273 0.12501 0.15963 0.19639 Eigenvalues --- 0.35400 0.35417 0.35922 0.35956 0.37608 Eigenvalues --- 0.37615 0.52594 0.81959 0.84158 Angle between quadratic step and forces= 70.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004829 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 (Linear) (Quad) (Total) R1 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 R2 2.07428 0.00000 0.00000 0.00000 0.00000 2.07427 R3 2.52264 0.00000 0.00000 0.00000 0.00000 2.52264 R4 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 R5 2.73992 0.00000 0.00000 0.00000 0.00000 2.73992 R6 2.08832 0.00000 0.00000 -0.00001 -0.00001 2.08832 R7 2.52264 0.00000 0.00000 0.00000 0.00000 2.52264 R8 2.07428 0.00000 0.00000 0.00000 0.00000 2.07427 R9 2.07442 0.00000 0.00000 0.00001 0.00001 2.07443 A1 2.00715 0.00000 0.00000 0.00003 0.00003 2.00718 A2 2.14732 0.00000 0.00000 -0.00001 -0.00001 2.14731 A3 2.12870 0.00000 0.00000 -0.00002 -0.00002 2.12868 A4 2.09436 0.00000 0.00000 -0.00001 -0.00001 2.09435 A5 2.18909 0.00000 0.00000 0.00002 0.00002 2.18911 A6 1.99971 0.00000 0.00000 -0.00001 -0.00001 1.99970 A7 1.99971 0.00000 0.00000 -0.00002 -0.00002 1.99970 A8 2.18912 0.00000 0.00000 0.00000 0.00000 2.18911 A9 2.09433 0.00000 0.00000 0.00002 0.00002 2.09435 A10 2.12867 0.00000 0.00000 0.00001 0.00001 2.12868 A11 2.14732 0.00000 0.00000 -0.00001 -0.00001 2.14731 A12 2.00718 0.00000 0.00000 0.00000 0.00000 2.00718 D1 -3.13276 0.00000 0.00000 -0.00002 -0.00002 -3.13278 D2 0.00073 0.00000 0.00000 -0.00004 -0.00004 0.00070 D3 0.00453 0.00000 0.00000 0.00001 0.00001 0.00454 D4 3.13803 0.00000 0.00000 -0.00001 -0.00001 3.13801 D5 -2.90483 0.00000 0.00000 -0.00006 -0.00006 -2.90489 D6 0.24451 0.00000 0.00000 -0.00008 -0.00008 0.24443 D7 0.22905 0.00000 0.00000 -0.00008 -0.00008 0.22897 D8 -2.90479 0.00000 0.00000 -0.00010 -0.00010 -2.90489 D9 3.13797 0.00000 0.00000 0.00004 0.00004 3.13801 D10 0.00066 0.00000 0.00000 0.00003 0.00003 0.00069 D11 0.00452 0.00000 0.00000 0.00002 0.00002 0.00454 D12 -3.13279 0.00000 0.00000 0.00001 0.00001 -3.13278 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-2.444420D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3349 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1051 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4499 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1051 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3349 -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) 115.0015 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0325 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9656 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9978 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.4257 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.575 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.575 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.4272 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.9963 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.964 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0326 -DE/DX = 0.0 ! ! A12 A(9,8,10) 115.003 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.494 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0419 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2598 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.7957 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -166.4346 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 14.0096 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 13.1234 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -166.4324 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 179.7925 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.038 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.2589 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -179.4956 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RAM1|ZDO|C4H6|WD812|09-Nov-2014|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||opt2|| 0,1|C,-9.96653723,-0.4679026504,-0.1553092714|H,-9.6447373027,-0.19984 31154,-1.1700110139|H,-11.0530530044,-0.4731412374,0.0006128674|C,-9.1 106879985,-0.7714859,0.8231493637|H,-9.4903656081,-1.0425164322,1.8249 533975|C,-7.6661915142,-0.7923532779,0.6997991754|H,-7.1406675903,-1.2 886397029,1.5357154247|C,-6.968026551,-0.2661403238,-0.3090037544|H,-5 .8718426998,-0.3117304828,-0.3430826921|H,-7.4378280511,0.244593553,-1 .159569057||Version=EM64W-G09RevD.01|State=1-A|HF=0.0487853|RMSD=4.334 e-010|RMSF=1.553e-006|ZeroPoint=0.0858471|Thermal=0.0907053|Dipole=-0. 0010183,0.0053578,-0.0128167|DipoleDeriv=-0.1749534,-0.0061762,-0.0076 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BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 09 18:49:52 2014.