Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 19956. 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 05-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=3900000,71=1,75=-5/1,2,3; 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=3900000,71=1,75=-5,135=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -7.13476 0.89559 -0.40232 H -6.58595 1.65777 -0.91495 C -6.39024 0.50709 0.88856 H -5.4159 0.14019 0.64168 C -7.18011 -0.58988 1.62637 H -6.66183 -0.86119 2.52229 H -8.15377 -0.22232 1.87495 C -8.53708 1.42365 -0.047 H -8.88278 2.07018 -0.82636 H -9.28095 1.35954 0.71944 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) 1.54 estimate D2E/DX2 ! ! R3 R(1,8) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.54 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4713 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A7 A(3,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(3,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A10 A(1,8,9) 109.4712 estimate D2E/DX2 ! ! A11 A(1,8,10) 141.0576 estimate D2E/DX2 ! ! A12 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(8,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(8,1,3,5) 60.0 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 35.3767 estimate D2E/DX2 ! ! D6 D(2,1,8,10) -144.6233 estimate D2E/DX2 ! ! D7 D(3,1,8,9) 155.3767 estimate D2E/DX2 ! ! D8 D(3,1,8,10) -24.6233 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 179.8889 estimate D2E/DX2 ! ! D10 D(1,3,5,7) -60.1111 estimate D2E/DX2 ! ! D11 D(4,3,5,6) 59.8889 estimate D2E/DX2 ! ! D12 D(4,3,5,7) 179.8889 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 -7.134757 0.895593 -0.402319 2 1 0 -6.585954 1.657774 -0.914954 3 6 0 -6.390243 0.507091 0.888558 4 1 0 -5.415903 0.140191 0.641684 5 6 0 -7.180110 -0.589880 1.626370 6 1 0 -6.661830 -0.861187 2.522293 7 1 0 -8.153766 -0.222321 1.874955 8 6 0 -8.537078 1.423653 -0.047004 9 1 0 -8.882776 2.070178 -0.826362 10 1 0 -9.280952 1.359536 0.719442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.148263 0.000000 4 H 2.148263 2.468846 1.070000 0.000000 5 C 2.514809 3.444314 1.540000 2.148263 0.000000 6 H 3.444313 4.262111 2.148263 2.468153 1.070000 7 H 2.733878 3.711655 2.148263 3.024609 1.070000 8 C 1.540000 2.148263 2.514809 3.444314 2.948874 9 H 2.148263 2.335234 3.405424 4.230747 3.998859 10 H 2.465714 3.165946 3.018520 4.053573 3.006041 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 3.916419 2.559314 0.000000 9 H 4.973831 3.617198 1.070000 0.000000 10 H 3.878361 2.260096 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 -0.684410 0.697035 -0.297603 2 1 0 -1.206642 1.550878 0.080717 3 6 0 0.724674 0.641376 0.321254 4 1 0 1.262071 1.530488 0.065162 5 6 0 1.476296 -0.587521 -0.223243 6 1 0 2.456025 -0.625115 0.205263 7 1 0 0.939906 -1.476758 0.034522 8 6 0 -1.457860 -0.582623 0.070977 9 1 0 -2.509171 -0.386810 0.034904 10 1 0 -1.294383 -1.602279 0.351117 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6918168 5.9615881 4.5634965 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 69.4149684215 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=887893. 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(RPM6) = 0.222808636794 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0174 ********************************************************************** 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 -- -0.98071 -0.88662 -0.79791 -0.67485 -0.58210 Alpha occ. eigenvalues -- -0.52280 -0.48481 -0.44564 -0.42788 -0.40357 Alpha occ. eigenvalues -- -0.32149 Alpha virt. eigenvalues -- -0.03031 0.02271 0.14817 0.15743 0.17597 Alpha virt. eigenvalues -- 0.20784 0.22240 0.22583 0.23034 0.23415 Alpha virt. eigenvalues -- 0.24271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.124333 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.866123 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.129983 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.873945 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259976 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880356 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.868994 0.000000 0.000000 0.000000 8 C 0.000000 4.267747 0.000000 0.000000 9 H 0.000000 0.000000 0.880125 0.000000 10 H 0.000000 0.000000 0.000000 0.848418 Mulliken charges: 1 1 C -0.124333 2 H 0.133877 3 C -0.129983 4 H 0.126055 5 C -0.259976 6 H 0.119644 7 H 0.131006 8 C -0.267747 9 H 0.119875 10 H 0.151582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009544 3 C -0.003928 5 C -0.009326 8 C 0.003710 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5924 Y= -0.3120 Z= 0.9231 Tot= 1.1404 N-N= 6.941496842151D+01 E-N=-1.125259893483D+02 KE=-1.280157044852D+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 -0.105911330 0.097052675 0.143139775 2 1 0.002497140 -0.013751971 -0.028435833 3 6 -0.100870229 -0.162254618 -0.040561845 4 1 0.018784616 0.018197242 0.012826272 5 6 0.075825830 0.155593767 -0.009418002 6 1 0.001938366 -0.024460610 -0.003246360 7 1 -0.015112655 -0.021390822 -0.011805932 8 6 0.114484328 -0.033934324 -0.059105186 9 1 -0.007578450 0.001783504 -0.005914228 10 1 0.015942384 -0.016834843 0.002521339 ------------------------------------------------------------------- Cartesian Forces: Max 0.162254618 RMS 0.066081085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.143082178 RMS 0.038663110 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.03513 Eigenvalues --- 0.03513 0.05087 0.11701 0.11701 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.23482 0.23482 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.39946258D-01 EMin= 2.36824065D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.05086502 RMS(Int)= 0.00373146 Iteration 2 RMS(Cart)= 0.00429619 RMS(Int)= 0.00203137 Iteration 3 RMS(Cart)= 0.00001504 RMS(Int)= 0.00203135 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00203135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00511 0.00000 0.00548 0.00548 2.02749 R2 2.91018 -0.04450 0.00000 -0.05750 -0.05750 2.85268 R3 2.91018 -0.14308 0.00000 -0.18488 -0.18488 2.72530 R4 2.02201 0.00791 0.00000 0.00848 0.00848 2.03049 R5 2.91018 -0.12203 0.00000 -0.15767 -0.15767 2.75250 R6 2.02201 0.00442 0.00000 0.00474 0.00474 2.02675 R7 2.02201 0.00366 0.00000 0.00393 0.00393 2.02593 R8 2.02201 0.00783 0.00000 0.00840 0.00840 2.03041 R9 2.02201 -0.00827 0.00000 -0.00887 -0.00887 2.01314 A1 1.91063 0.00817 0.00000 0.03791 0.03515 1.94578 A2 1.91063 0.00059 0.00000 0.02171 0.01845 1.92909 A3 1.91063 0.03699 0.00000 0.06327 0.06108 1.97171 A4 1.91063 0.00373 0.00000 0.02796 0.02521 1.93585 A5 1.91063 0.03842 0.00000 0.06484 0.06283 1.97346 A6 1.91063 0.00233 0.00000 0.02497 0.02213 1.93276 A7 1.91063 0.02908 0.00000 0.06467 0.06087 1.97150 A8 1.91063 0.03490 0.00000 0.07532 0.07154 1.98218 A9 1.91063 0.00069 0.00000 0.02408 0.01796 1.92859 A10 1.91063 0.01929 0.00000 0.03533 0.03524 1.94587 A11 2.46192 -0.03100 0.00000 -0.05678 -0.05688 2.40504 A12 1.91063 0.01171 0.00000 0.02144 0.02134 1.93198 D1 -1.04720 0.03007 0.00000 0.09393 0.09556 -0.95164 D2 3.14159 0.00140 0.00000 0.00652 0.00676 -3.13484 D3 3.14159 0.00169 0.00000 0.00538 0.00514 -3.13645 D4 1.04720 -0.02698 0.00000 -0.08203 -0.08366 0.96353 D5 0.61744 -0.01223 0.00000 -0.03272 -0.03320 0.58424 D6 -2.52415 -0.01995 0.00000 -0.06252 -0.06300 -2.58716 D7 2.71183 0.02079 0.00000 0.06575 0.06623 2.77806 D8 -0.42976 0.01307 0.00000 0.03594 0.03642 -0.39333 D9 3.13965 -0.00381 0.00000 -0.00742 -0.00901 3.13065 D10 -1.04914 0.03622 0.00000 0.10779 0.11061 -0.93852 D11 1.04526 -0.03333 0.00000 -0.09666 -0.09948 0.94578 D12 3.13965 0.00669 0.00000 0.01855 0.02014 -3.12339 Item Value Threshold Converged? Maximum Force 0.143082 0.000450 NO RMS Force 0.038663 0.000300 NO Maximum Displacement 0.109557 0.001800 NO RMS Displacement 0.051548 0.001200 NO Predicted change in Energy=-6.546136D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.172801 0.936455 -0.353967 2 1 0 -6.609180 1.670642 -0.896565 3 6 0 -6.435132 0.473431 0.879023 4 1 0 -5.452100 0.119834 0.627748 5 6 0 -7.166550 -0.531905 1.637904 6 1 0 -6.636168 -0.867374 2.507635 7 1 0 -8.162507 -0.232180 1.897877 8 6 0 -8.497838 1.427516 -0.065897 9 1 0 -8.860477 2.065405 -0.850768 10 1 0 -9.230618 1.318805 0.699672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072899 0.000000 3 C 1.509574 2.148563 0.000000 4 H 2.142766 2.463203 1.074487 0.000000 5 C 2.474605 3.403735 1.456562 2.093924 0.000000 6 H 3.424988 4.246273 2.119092 2.431167 1.072510 7 H 2.723238 3.720546 2.125976 3.013875 1.072078 8 C 1.442167 2.077534 2.461282 3.386398 2.917978 9 H 2.090356 2.286105 3.377700 4.193839 3.976041 10 H 2.343279 3.089288 2.926015 3.964833 2.926736 6 7 8 9 10 6 H 0.000000 7 H 1.762097 0.000000 8 C 3.918597 2.592961 0.000000 9 H 4.982732 3.649810 1.074446 0.000000 10 H 3.844383 2.232064 1.065308 1.760194 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700759 0.644236 -0.250676 2 1 0 -1.228738 1.512020 0.094725 3 6 0 0.715970 0.615475 0.269770 4 1 0 1.233419 1.524535 0.024050 5 6 0 1.468095 -0.545548 -0.186199 6 1 0 2.477552 -0.558649 0.175883 7 1 0 0.982895 -1.478909 0.020606 8 6 0 -1.439364 -0.554537 0.061174 9 1 0 -2.499634 -0.386625 0.015713 10 1 0 -1.229147 -1.570130 0.304611 --------------------------------------------------------------------- Rotational constants (GHZ): 17.5555319 6.0881490 4.7063731 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 70.2588062362 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000988 -0.001033 -0.005781 Ang= 0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.155051649200 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0120 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 -0.072677608 0.084396524 0.110375852 2 1 0.007511970 -0.014395478 -0.028037052 3 6 -0.072173256 -0.137315133 -0.033873270 4 1 0.019387255 0.018431142 0.010587198 5 6 0.055756677 0.123506888 0.001558943 6 1 0.000962090 -0.021598868 -0.003203045 7 1 -0.012899449 -0.019185958 -0.009934866 8 6 0.073955031 -0.023905838 -0.047274464 9 1 -0.009585840 0.003248538 -0.004092984 10 1 0.009763129 -0.013181817 0.003893688 ------------------------------------------------------------------- Cartesian Forces: Max 0.137315133 RMS 0.051585555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089116468 RMS 0.027711952 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.78D-02 DEPred=-6.55D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 5.0454D-01 1.1092D+00 Trust test= 1.04D+00 RLast= 3.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00240 0.02614 Eigenvalues --- 0.02787 0.03867 0.12312 0.12441 0.14687 Eigenvalues --- 0.16000 0.16000 0.16100 0.20933 0.23231 Eigenvalues --- 0.27050 0.28519 0.32670 0.37192 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38570 RFO step: Lambda=-1.78762415D-02 EMin= 2.36695207D-03 Quartic linear search produced a step of 1.48688. Iteration 1 RMS(Cart)= 0.11690660 RMS(Int)= 0.04351002 Iteration 2 RMS(Cart)= 0.03119062 RMS(Int)= 0.01773568 Iteration 3 RMS(Cart)= 0.00267344 RMS(Int)= 0.01768238 Iteration 4 RMS(Cart)= 0.00003018 RMS(Int)= 0.01768236 Iteration 5 RMS(Cart)= 0.00000081 RMS(Int)= 0.01768236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02749 0.00827 0.00815 0.03089 0.03904 2.06652 R2 2.85268 -0.02177 -0.08549 0.06244 -0.02305 2.82963 R3 2.72530 -0.08912 -0.27489 0.04805 -0.22684 2.49846 R4 2.03049 0.00920 0.01261 0.02542 0.03802 2.06851 R5 2.75250 -0.08513 -0.23444 -0.03190 -0.26635 2.48616 R6 2.02675 0.00463 0.00705 0.01106 0.01811 2.04486 R7 2.02593 0.00421 0.00584 0.01147 0.01731 2.04324 R8 2.03041 0.00815 0.01249 0.01924 0.03173 2.06214 R9 2.01314 -0.00257 -0.01318 0.01711 0.00392 2.01706 A1 1.94578 0.00158 0.05226 -0.00356 0.00704 1.95282 A2 1.92909 0.00287 0.02743 0.12040 0.11239 2.04148 A3 1.97171 0.03341 0.09082 0.11390 0.16989 2.14160 A4 1.93585 0.00017 0.03749 0.00890 0.01725 1.95310 A5 1.97346 0.03267 0.09342 0.08771 0.15730 2.13076 A6 1.93276 0.00259 0.03291 0.06893 0.07603 2.00880 A7 1.97150 0.02222 0.09050 0.05535 0.11516 2.08666 A8 1.98218 0.02656 0.10638 0.05754 0.13344 2.11562 A9 1.92859 -0.00302 0.02671 0.00537 -0.00427 1.92433 A10 1.94587 0.01961 0.05239 0.08050 0.13238 2.07825 A11 2.40504 -0.02602 -0.08457 -0.05138 -0.13647 2.26857 A12 1.93198 0.00628 0.03174 -0.02710 0.00412 1.93609 D1 -0.95164 0.03138 0.14209 0.21771 0.36108 -0.59056 D2 -3.13484 0.00275 0.01004 0.05180 0.06006 -3.07478 D3 -3.13645 0.00021 0.00765 -0.02937 -0.01993 3.12681 D4 0.96353 -0.02841 -0.12440 -0.19527 -0.32095 0.64259 D5 0.58424 -0.01198 -0.04936 -0.19178 -0.25089 0.33335 D6 -2.58716 -0.01808 -0.09368 -0.09013 -0.19357 -2.78073 D7 2.77806 0.01796 0.09847 -0.01407 0.09417 2.87223 D8 -0.39333 0.01186 0.05416 0.08758 0.15149 -0.24184 D9 3.13065 -0.00403 -0.01339 0.00489 -0.01066 3.11999 D10 -0.93852 0.03370 0.16447 0.10937 0.28863 -0.64989 D11 0.94578 -0.03126 -0.14792 -0.12823 -0.29094 0.65484 D12 -3.12339 0.00647 0.02995 -0.02375 0.00835 -3.11504 Item Value Threshold Converged? Maximum Force 0.089116 0.000450 NO RMS Force 0.027712 0.000300 NO Maximum Displacement 0.239277 0.001800 NO RMS Displacement 0.117996 0.001200 NO Predicted change in Energy=-9.402416D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.240053 1.044242 -0.255291 2 1 0 -6.566574 1.641120 -0.876600 3 6 0 -6.515420 0.379066 0.873682 4 1 0 -5.496920 0.092765 0.592870 5 6 0 -7.118897 -0.446372 1.701522 6 1 0 -6.550981 -0.920135 2.491422 7 1 0 -8.135938 -0.272042 2.024497 8 6 0 -8.490418 1.461843 -0.154163 9 1 0 -8.880296 2.154453 -0.901886 10 1 0 -9.227874 1.245687 0.586610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093555 0.000000 3 C 1.497375 2.158445 0.000000 4 H 2.159444 2.387656 1.094607 0.000000 5 C 2.462869 3.362945 1.315619 2.037299 0.000000 6 H 3.446452 4.231294 2.075156 2.396145 1.082092 7 H 2.780763 3.813064 2.091506 3.024410 1.081238 8 C 1.322130 2.062820 2.475780 3.375420 2.994315 9 H 2.083518 2.370118 3.449243 4.234629 4.079773 10 H 2.168134 3.062657 2.861966 3.905033 2.924701 6 7 8 9 10 6 H 0.000000 7 H 1.774861 0.000000 8 C 4.053931 2.806880 0.000000 9 H 5.137445 3.873714 1.091239 0.000000 10 H 3.935079 2.358674 1.067385 1.778282 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726224 0.567771 -0.134681 2 1 0 -1.174767 1.540961 0.083431 3 6 0 0.742696 0.552511 0.155446 4 1 0 1.209194 1.521623 -0.047945 5 6 0 1.495496 -0.494667 -0.104481 6 1 0 2.556686 -0.453959 0.103223 7 1 0 1.124661 -1.500410 0.037072 8 6 0 -1.496194 -0.495703 0.020877 9 1 0 -2.579664 -0.367442 0.041916 10 1 0 -1.230758 -1.520243 0.159343 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2668021 5.8563905 4.6498186 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 70.8919583789 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000388 -0.000842 -0.001157 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.797780992967E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0061 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 0.030180444 0.034465290 0.047433009 2 1 0.002613763 -0.013535277 -0.014691308 3 6 -0.000648668 -0.033665701 -0.075484984 4 1 0.010952251 0.016240911 0.005741084 5 6 -0.010132333 0.022350753 0.058320859 6 1 -0.000698409 -0.013980685 -0.003258984 7 1 -0.007578248 -0.011904506 -0.006814462 8 6 -0.020613459 0.010633538 -0.014754001 9 1 -0.003581445 -0.002832941 -0.000248526 10 1 -0.000493897 -0.007771382 0.003757314 ------------------------------------------------------------------- Cartesian Forces: Max 0.075484984 RMS 0.024020804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041021022 RMS 0.012294681 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 DE= -7.53D-02 DEPred=-9.40D-02 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 8.97D-01 DXNew= 8.4853D-01 2.6915D+00 Trust test= 8.01D-01 RLast= 8.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00242 0.01097 Eigenvalues --- 0.01335 0.01749 0.13563 0.14507 0.15244 Eigenvalues --- 0.16000 0.16003 0.16099 0.21597 0.22535 Eigenvalues --- 0.28514 0.30166 0.36037 0.37187 0.37230 Eigenvalues --- 0.37230 0.37230 0.37265 0.47631 RFO step: Lambda=-4.29659102D-02 EMin= 2.36811537D-03 Quartic linear search produced a step of 0.19329. Iteration 1 RMS(Cart)= 0.07520541 RMS(Int)= 0.05357809 Iteration 2 RMS(Cart)= 0.02188907 RMS(Int)= 0.01420374 Iteration 3 RMS(Cart)= 0.00172214 RMS(Int)= 0.01414563 Iteration 4 RMS(Cart)= 0.00001173 RMS(Int)= 0.01414562 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.01414562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06652 0.00257 0.00755 -0.00305 0.00450 2.07102 R2 2.82963 -0.01082 -0.00446 -0.03246 -0.03691 2.79272 R3 2.49846 0.02250 -0.04385 0.11350 0.06966 2.56812 R4 2.06851 0.00447 0.00735 0.00215 0.00950 2.07801 R5 2.48616 0.04102 -0.05148 0.18352 0.13204 2.61819 R6 2.04486 0.00338 0.00350 0.00417 0.00767 2.05252 R7 2.04324 0.00317 0.00335 0.00380 0.00715 2.05039 R8 2.06214 -0.00035 0.00613 -0.00820 -0.00207 2.06007 R9 2.01706 0.00452 0.00076 0.00952 0.01028 2.02735 A1 1.95282 -0.00089 0.00136 0.05593 0.03341 1.98623 A2 2.04148 0.00388 0.02172 0.05528 0.05418 2.09565 A3 2.14160 0.00697 0.03284 0.02318 0.03303 2.17463 A4 1.95310 -0.00333 0.00333 0.04424 0.02430 1.97739 A5 2.13076 0.00902 0.03041 0.03560 0.04425 2.17501 A6 2.00880 0.00636 0.01470 0.08285 0.07608 2.08488 A7 2.08666 0.00951 0.02226 0.07767 0.06668 2.15333 A8 2.11562 0.00887 0.02579 0.07023 0.06279 2.17841 A9 1.92433 -0.00370 -0.00083 0.04751 0.01293 1.93726 A10 2.07825 0.00824 0.02559 0.01216 0.03514 2.11338 A11 2.26857 -0.01012 -0.02638 -0.02050 -0.04949 2.21908 A12 1.93609 0.00200 0.00080 0.01141 0.00958 1.94567 D1 -0.59056 0.01989 0.06979 0.27516 0.34303 -0.24753 D2 -3.07478 -0.00020 0.01161 -0.00182 0.01010 -3.06468 D3 3.12681 0.00133 -0.00385 0.01866 0.01449 3.14130 D4 0.64259 -0.01876 -0.06204 -0.25832 -0.31843 0.32415 D5 0.33335 -0.00598 -0.04849 -0.04751 -0.09926 0.23408 D6 -2.78073 -0.01231 -0.03742 -0.20364 -0.24409 -3.02482 D7 2.87223 0.01209 0.01820 0.22049 0.24173 3.11396 D8 -0.24184 0.00576 0.02928 0.06436 0.09690 -0.14494 D9 3.11999 -0.00329 -0.00206 -0.03448 -0.03490 3.08509 D10 -0.64989 0.02197 0.05579 0.33451 0.39679 -0.25310 D11 0.65484 -0.02072 -0.05624 -0.30568 -0.36840 0.28644 D12 -3.11504 0.00454 0.00161 0.06332 0.06329 -3.05175 Item Value Threshold Converged? Maximum Force 0.041021 0.000450 NO RMS Force 0.012295 0.000300 NO Maximum Displacement 0.178006 0.001800 NO RMS Displacement 0.086300 0.001200 NO Predicted change in Energy=-4.102959D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.196917 1.138438 -0.219980 2 1 0 -6.527020 1.602198 -0.952946 3 6 0 -6.495102 0.350216 0.814515 4 1 0 -5.445636 0.139146 0.562986 5 6 0 -7.124717 -0.399313 1.795010 6 1 0 -6.589527 -1.011995 2.514671 7 1 0 -8.174791 -0.320241 2.056471 8 6 0 -8.497108 1.526594 -0.144501 9 1 0 -8.950975 2.129989 -0.930840 10 1 0 -9.221577 1.225596 0.587277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095936 0.000000 3 C 1.477842 2.166194 0.000000 4 H 2.163009 2.368114 1.099634 0.000000 5 C 2.535760 3.451746 1.385489 2.151077 0.000000 6 H 3.531516 4.343073 2.180611 2.538244 1.086149 7 H 2.875102 3.932876 2.193929 3.144808 1.085021 8 C 1.358991 2.130856 2.512290 3.425935 3.058476 9 H 2.136636 2.480849 3.499310 4.299113 4.142807 10 H 2.181400 3.126460 2.872558 3.929210 2.914751 6 7 8 9 10 6 H 0.000000 7 H 1.789283 0.000000 8 C 4.141798 2.891187 0.000000 9 H 5.226859 3.940827 1.090143 0.000000 10 H 3.955926 2.375690 1.072825 1.787689 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745029 0.585288 -0.061778 2 1 0 -1.204649 1.578594 -0.005492 3 6 0 0.725906 0.599813 0.080202 4 1 0 1.163244 1.603063 -0.026660 5 6 0 1.539615 -0.514769 -0.042943 6 1 0 2.623400 -0.472723 0.015033 7 1 0 1.189293 -1.541631 -0.032999 8 6 0 -1.517997 -0.528825 0.028404 9 1 0 -2.602912 -0.469930 -0.060482 10 1 0 -1.183345 -1.546417 0.087288 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8395708 5.6991727 4.4404049 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 70.1101517958 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.001286 0.000241 -0.007150 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.567221955614E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 1.0044 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 -0.019280181 0.022472894 0.028360933 2 1 -0.003470076 -0.006568552 -0.003752351 3 6 -0.034677483 -0.051062176 0.014686741 4 1 -0.001903605 0.006547732 0.008149619 5 6 0.026078427 0.040825168 -0.025069108 6 1 0.000412674 0.001021722 -0.007182134 7 1 0.003446500 0.000124649 -0.006569812 8 6 0.023518912 -0.011024438 -0.016164675 9 1 0.002694064 -0.000203591 0.003922825 10 1 0.003180769 -0.002133410 0.003617963 ------------------------------------------------------------------- Cartesian Forces: Max 0.051062176 RMS 0.018219373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063783912 RMS 0.013224181 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= -2.31D-02 DEPred=-4.10D-02 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 8.40D-01 DXNew= 1.4270D+00 2.5186D+00 Trust test= 5.62D-01 RLast= 8.40D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.00281 0.00369 Eigenvalues --- 0.00425 0.02747 0.12592 0.15614 0.15806 Eigenvalues --- 0.16002 0.16042 0.16285 0.21376 0.22121 Eigenvalues --- 0.28078 0.30488 0.36396 0.37198 0.37228 Eigenvalues --- 0.37230 0.37230 0.37407 0.66397 RFO step: Lambda=-1.80100798D-02 EMin= 2.36803796D-03 Quartic linear search produced a step of 0.04258. Iteration 1 RMS(Cart)= 0.06137954 RMS(Int)= 0.00670814 Iteration 2 RMS(Cart)= 0.00515933 RMS(Int)= 0.00392923 Iteration 3 RMS(Cart)= 0.00002221 RMS(Int)= 0.00392915 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00392915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07102 -0.00239 0.00019 -0.00222 -0.00202 2.06899 R2 2.79272 -0.01299 -0.00157 -0.02440 -0.02597 2.76675 R3 2.56812 -0.03242 0.00297 -0.02786 -0.02490 2.54322 R4 2.07801 -0.00494 0.00040 -0.00863 -0.00823 2.06978 R5 2.61819 -0.06378 0.00562 -0.12830 -0.12268 2.49552 R6 2.05252 -0.00513 0.00033 -0.01041 -0.01008 2.04244 R7 2.05039 -0.00491 0.00030 -0.00975 -0.00945 2.04095 R8 2.06007 -0.00406 -0.00009 -0.00964 -0.00973 2.05034 R9 2.02735 0.00092 0.00044 0.00837 0.00881 2.03616 A1 1.98623 0.00176 0.00142 0.00671 0.00304 1.98927 A2 2.09565 -0.00005 0.00231 0.02507 0.02236 2.11802 A3 2.17463 -0.00036 0.00141 0.00245 -0.00119 2.17344 A4 1.97739 0.00401 0.00103 0.03467 0.02423 2.00162 A5 2.17501 -0.00149 0.00188 0.00636 -0.00321 2.17180 A6 2.08488 -0.00034 0.00324 0.03181 0.02359 2.10848 A7 2.15333 -0.00181 0.00284 -0.00495 -0.00529 2.14804 A8 2.17841 -0.00313 0.00267 -0.01721 -0.01772 2.16069 A9 1.93726 0.00564 0.00055 0.03833 0.03569 1.97295 A10 2.11338 0.00295 0.00150 0.02017 0.02026 2.13364 A11 2.21908 -0.00647 -0.00211 -0.02315 -0.02667 2.19241 A12 1.94567 0.00374 0.00041 0.01240 0.01140 1.95707 D1 -0.24753 0.00704 0.01460 0.20436 0.21849 -0.02905 D2 -3.06468 -0.00047 0.00043 -0.05171 -0.05170 -3.11638 D3 3.14130 0.00086 0.00062 0.04492 0.04595 -3.09594 D4 0.32415 -0.00665 -0.01356 -0.21115 -0.22423 0.09992 D5 0.23408 -0.00539 -0.00423 -0.16713 -0.17193 0.06215 D6 -3.02482 -0.00250 -0.01039 -0.05699 -0.06795 -3.09276 D7 3.11396 0.00138 0.01029 -0.00102 0.00984 3.12380 D8 -0.14494 0.00426 0.00413 0.10912 0.11383 -0.03111 D9 3.08509 0.00158 -0.00149 0.06723 0.06595 -3.13214 D10 -0.25310 0.00696 0.01689 0.18232 0.19957 -0.05353 D11 0.28644 -0.00708 -0.01568 -0.20354 -0.21958 0.06686 D12 -3.05175 -0.00170 0.00269 -0.08845 -0.08596 -3.13771 Item Value Threshold Converged? Maximum Force 0.063784 0.000450 NO RMS Force 0.013224 0.000300 NO Maximum Displacement 0.139418 0.001800 NO RMS Displacement 0.064783 0.001200 NO Predicted change in Energy=-1.123464D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.190476 1.149048 -0.190397 2 1 0 -6.523577 1.567727 -0.951109 3 6 0 -6.516605 0.286425 0.781903 4 1 0 -5.444208 0.149676 0.606114 5 6 0 -7.126304 -0.345693 1.768106 6 1 0 -6.605281 -0.971018 2.479205 7 1 0 -8.180397 -0.249308 1.982694 8 6 0 -8.490896 1.491082 -0.134353 9 1 0 -8.949106 2.147037 -0.867145 10 1 0 -9.196519 1.155650 0.607644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094865 0.000000 3 C 1.464100 2.155252 0.000000 4 H 2.163938 2.366611 1.095279 0.000000 5 C 2.464570 3.379140 1.320570 2.103584 0.000000 6 H 3.458888 4.268367 2.114204 2.472350 1.080813 7 H 2.767250 3.828038 2.120640 3.088833 1.080023 8 C 1.345816 2.131504 2.487679 3.410274 2.975770 9 H 2.132310 2.495163 3.478260 4.294676 4.059662 10 H 2.158963 3.121560 2.822739 3.884819 2.808290 6 7 8 9 10 6 H 0.000000 7 H 1.802325 0.000000 8 C 4.055634 2.758126 0.000000 9 H 5.139439 3.801968 1.084996 0.000000 10 H 3.839266 2.212956 1.077487 1.794175 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720386 0.591421 -0.022543 2 1 0 -1.155275 1.596126 -0.009552 3 6 0 0.743045 0.575988 0.018924 4 1 0 1.210843 1.566297 0.028445 5 6 0 1.479544 -0.519598 -0.015222 6 1 0 2.559512 -0.505803 0.025225 7 1 0 1.069786 -1.518770 -0.029482 8 6 0 -1.496094 -0.507861 0.010257 9 1 0 -2.579555 -0.452594 -0.006261 10 1 0 -1.141969 -1.524961 0.043126 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4673873 5.9738384 4.6257587 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 70.8187211252 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.000343 -0.000303 0.007973 Ang= -0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.478888504641E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-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 -0.012474973 0.010138838 0.003542748 2 1 -0.002872863 -0.001290118 -0.001693267 3 6 0.008679541 0.002605252 -0.016620233 4 1 0.000522236 0.001405783 0.000550755 5 6 -0.006613960 -0.006713020 0.019298510 6 1 -0.000429850 -0.001703341 -0.000073471 7 1 -0.001454583 -0.001426223 0.000013615 8 6 0.011585002 -0.000434836 -0.007344113 9 1 0.001265139 -0.000903751 0.001226894 10 1 0.001794311 -0.001678583 0.001098562 ------------------------------------------------------------------- Cartesian Forces: Max 0.019298510 RMS 0.006614757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023002476 RMS 0.005150694 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= -8.83D-03 DEPred=-1.12D-02 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 5.21D-01 DXNew= 2.4000D+00 1.5621D+00 Trust test= 7.86D-01 RLast= 5.21D-01 DXMaxT set to 1.56D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00243 0.00255 Eigenvalues --- 0.00283 0.02907 0.12212 0.15902 0.15999 Eigenvalues --- 0.16014 0.16028 0.16358 0.21322 0.22019 Eigenvalues --- 0.28448 0.32733 0.36625 0.37145 0.37228 Eigenvalues --- 0.37230 0.37230 0.37791 0.69651 RFO step: Lambda=-3.09219021D-03 EMin= 2.36822279D-03 Quartic linear search produced a step of -0.04176. Iteration 1 RMS(Cart)= 0.03849264 RMS(Int)= 0.00513761 Iteration 2 RMS(Cart)= 0.00421649 RMS(Int)= 0.00186572 Iteration 3 RMS(Cart)= 0.00003705 RMS(Int)= 0.00186540 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00186540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06899 -0.00107 0.00008 -0.00373 -0.00364 2.06535 R2 2.76675 0.00586 0.00108 0.01270 0.01378 2.78053 R3 2.54322 -0.01513 0.00104 -0.05501 -0.05397 2.48925 R4 2.06978 0.00025 0.00034 -0.00187 -0.00153 2.06825 R5 2.49552 0.02300 0.00512 0.04621 0.05134 2.54685 R6 2.04244 0.00073 0.00042 -0.00083 -0.00041 2.04204 R7 2.04095 0.00130 0.00039 0.00074 0.00114 2.04208 R8 2.05034 -0.00191 0.00041 -0.00747 -0.00706 2.04328 R9 2.03616 0.00010 -0.00037 0.00211 0.00174 2.03790 A1 1.98927 0.00116 -0.00013 0.01212 0.01002 1.99929 A2 2.11802 -0.00343 -0.00093 -0.01225 -0.01511 2.10291 A3 2.17344 0.00240 0.00005 0.00854 0.00664 2.18008 A4 2.00162 -0.00223 -0.00101 -0.00553 -0.00657 1.99505 A5 2.17180 0.00370 0.00013 0.01138 0.01148 2.18328 A6 2.10848 -0.00141 -0.00099 -0.00261 -0.00363 2.10485 A7 2.14804 0.00042 0.00022 -0.00106 -0.00076 2.14728 A8 2.16069 0.00064 0.00074 -0.00292 -0.00211 2.15858 A9 1.97295 -0.00094 -0.00149 0.00473 0.00331 1.97627 A10 2.13364 0.00120 -0.00085 0.00998 0.00336 2.13700 A11 2.19241 -0.00332 0.00111 -0.02324 -0.02789 2.16451 A12 1.95707 0.00212 -0.00048 0.01544 0.00910 1.96617 D1 -0.02905 0.00168 -0.00912 0.10307 0.09438 0.06533 D2 -3.11638 0.00042 0.00216 0.03488 0.03749 -3.07889 D3 -3.09594 -0.00021 -0.00192 -0.02382 -0.02619 -3.12212 D4 0.09992 -0.00147 0.00936 -0.09201 -0.08308 0.01684 D5 0.06215 -0.00134 0.00718 -0.24034 -0.23226 -0.17011 D6 -3.09276 -0.00135 0.00284 -0.01954 -0.01670 -3.10946 D7 3.12380 0.00089 -0.00041 -0.10349 -0.10391 3.01990 D8 -0.03111 0.00088 -0.00475 0.11731 0.11166 0.08055 D9 -3.13214 -0.00060 -0.00275 0.00035 -0.00240 -3.13454 D10 -0.05353 0.00184 -0.00833 0.01614 0.00781 -0.04572 D11 0.06686 -0.00193 0.00917 -0.07175 -0.06259 0.00427 D12 -3.13771 0.00052 0.00359 -0.05596 -0.05238 3.09309 Item Value Threshold Converged? Maximum Force 0.023002 0.000450 NO RMS Force 0.005151 0.000300 NO Maximum Displacement 0.092983 0.001800 NO RMS Displacement 0.040675 0.001200 NO Predicted change in Energy=-1.697844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.200317 1.169369 -0.191502 2 1 0 -6.553074 1.554628 -0.983440 3 6 0 -6.525975 0.287875 0.774534 4 1 0 -5.448605 0.182916 0.612913 5 6 0 -7.133228 -0.356398 1.790677 6 1 0 -6.603312 -0.991985 2.485595 7 1 0 -8.183863 -0.254633 2.022104 8 6 0 -8.485302 1.458854 -0.178551 9 1 0 -8.920428 2.196241 -0.838890 10 1 0 -9.169266 1.133760 0.589222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092938 0.000000 3 C 1.471392 2.166995 0.000000 4 H 2.165333 2.376928 1.094470 0.000000 5 C 2.502299 3.418234 1.347736 2.125075 0.000000 6 H 3.492094 4.303715 2.138166 2.494128 1.080599 7 H 2.809839 3.868616 2.144607 3.107878 1.080624 8 C 1.317253 2.095358 2.473565 3.387619 3.000184 9 H 2.105317 2.457016 3.460982 4.267876 4.077336 10 H 2.118385 3.081372 2.781518 3.840310 2.794551 6 7 8 9 10 6 H 0.000000 7 H 1.804621 0.000000 8 C 4.079973 2.805314 0.000000 9 H 5.156163 3.838567 1.081259 0.000000 10 H 3.833946 2.225265 1.078410 1.797301 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747678 0.571671 -0.003151 2 1 0 -1.212621 1.559924 -0.044346 3 6 0 0.723557 0.588287 0.010464 4 1 0 1.162519 1.590355 0.042666 5 6 0 1.511001 -0.505279 -0.010461 6 1 0 2.590260 -0.454383 0.006908 7 1 0 1.131745 -1.517096 0.001359 8 6 0 -1.489147 -0.516958 -0.019461 9 1 0 -2.565254 -0.487371 0.081732 10 1 0 -1.093045 -1.517762 0.047337 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6761970 5.8935613 4.5878661 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 70.7532537827 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.000197 0.000000 -0.009245 Ang= 1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.486884356254E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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 0.023061400 -0.012477602 -0.000812840 2 1 0.002197418 0.001226385 0.000170235 3 6 -0.006525271 -0.007714472 0.010272066 4 1 -0.000972946 -0.000917880 0.000301425 5 6 0.008216484 0.010537666 -0.009549283 6 1 -0.000143675 -0.000090051 -0.001322763 7 1 0.000165845 -0.001391327 -0.001562507 8 6 -0.020313170 0.018386110 0.007668833 9 1 -0.002930930 -0.003850321 -0.004264870 10 1 -0.002755156 -0.003708508 -0.000900295 ------------------------------------------------------------------- Cartesian Forces: Max 0.023061400 RMS 0.008272842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027766427 RMS 0.006009828 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 4 6 5 DE= 8.00D-04 DEPred=-1.70D-03 R=-4.71D-01 Trust test=-4.71D-01 RLast= 3.31D-01 DXMaxT set to 7.81D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59977. Iteration 1 RMS(Cart)= 0.02438315 RMS(Int)= 0.00094205 Iteration 2 RMS(Cart)= 0.00113203 RMS(Int)= 0.00045813 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00045813 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06535 0.00161 0.00218 0.00000 0.00218 2.06754 R2 2.78053 -0.00114 -0.00826 0.00000 -0.00826 2.77226 R3 2.48925 0.02777 0.03237 0.00000 0.03237 2.52162 R4 2.06825 -0.00091 0.00092 0.00000 0.00092 2.06917 R5 2.54685 -0.01742 -0.03079 0.00000 -0.03079 2.51606 R6 2.04204 -0.00087 0.00024 0.00000 0.00024 2.04228 R7 2.04208 -0.00063 -0.00068 0.00000 -0.00068 2.04140 R8 2.04328 0.00116 0.00424 0.00000 0.00424 2.04752 R9 2.03790 0.00222 -0.00105 0.00000 -0.00105 2.03685 A1 1.99929 -0.00209 -0.00601 0.00000 -0.00550 1.99378 A2 2.10291 0.00042 0.00906 0.00000 0.00957 2.11248 A3 2.18008 0.00170 -0.00398 0.00000 -0.00347 2.17661 A4 1.99505 0.00071 0.00394 0.00000 0.00406 1.99911 A5 2.18328 0.00012 -0.00689 0.00000 -0.00677 2.17651 A6 2.10485 -0.00083 0.00217 0.00000 0.00229 2.10714 A7 2.14728 -0.00045 0.00046 0.00000 0.00046 2.14774 A8 2.15858 -0.00002 0.00126 0.00000 0.00127 2.15985 A9 1.97627 0.00057 -0.00199 0.00000 -0.00198 1.97428 A10 2.13700 0.00214 -0.00202 0.00000 -0.00060 2.13640 A11 2.16451 0.00040 0.01673 0.00000 0.01815 2.18266 A12 1.96617 -0.00114 -0.00546 0.00000 -0.00404 1.96213 D1 0.06533 -0.00032 -0.05661 0.00000 -0.05671 0.00862 D2 -3.07889 -0.00012 -0.02248 0.00000 -0.02259 -3.10148 D3 -3.12212 0.00020 0.01571 0.00000 0.01582 -3.10631 D4 0.01684 0.00040 0.04983 0.00000 0.04994 0.06677 D5 -0.17011 0.00563 0.13930 0.00000 0.13917 -0.03094 D6 -3.10946 -0.00329 0.01001 0.00000 0.00996 -3.09950 D7 3.01990 0.00513 0.06232 0.00000 0.06238 3.08227 D8 0.08055 -0.00378 -0.06697 0.00000 -0.06683 0.01371 D9 -3.13454 -0.00085 0.00144 0.00000 0.00143 -3.13311 D10 -0.04572 0.00157 -0.00469 0.00000 -0.00469 -0.05041 D11 0.00427 -0.00064 0.03754 0.00000 0.03754 0.04181 D12 3.09309 0.00178 0.03142 0.00000 0.03142 3.12451 Item Value Threshold Converged? Maximum Force 0.027766 0.000450 NO RMS Force 0.006010 0.000300 NO Maximum Displacement 0.053812 0.001800 NO RMS Displacement 0.024381 0.001200 NO Predicted change in Energy=-6.443624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.194378 1.157077 -0.190542 2 1 0 -6.535489 1.562632 -0.964125 3 6 0 -6.520199 0.286816 0.779134 4 1 0 -5.445718 0.162748 0.608765 5 6 0 -7.128792 -0.350201 1.777414 6 1 0 -6.603992 -0.979662 2.481924 7 1 0 -8.181488 -0.251671 1.998982 8 6 0 -8.488996 1.478091 -0.151892 9 1 0 -8.937547 2.167765 -0.856962 10 1 0 -9.186771 1.147032 0.599963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094094 0.000000 3 C 1.467018 2.160299 0.000000 4 H 2.164576 2.370919 1.094955 0.000000 5 C 2.479726 3.395140 1.331442 2.112249 0.000000 6 H 3.472216 4.282897 2.123789 2.481013 1.080727 7 H 2.784417 3.844609 2.130230 3.096592 1.080264 8 C 1.334384 2.117325 2.482359 3.401509 2.985804 9 H 2.122321 2.479427 3.472514 4.285011 4.068376 10 H 2.143509 3.106186 2.807611 3.868380 2.804171 6 7 8 9 10 6 H 0.000000 7 H 1.803246 0.000000 8 C 4.065806 2.777210 0.000000 9 H 5.147809 3.818601 1.083500 0.000000 10 H 3.838665 2.219058 1.077856 1.796284 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731259 0.583571 -0.014750 2 1 0 -1.178554 1.582016 -0.023559 3 6 0 0.735445 0.581028 0.015491 4 1 0 1.191662 1.576244 0.033899 5 6 0 1.492355 -0.513960 -0.013257 6 1 0 2.572246 -0.485104 0.017949 7 1 0 1.094834 -1.518417 -0.016915 8 6 0 -1.493425 -0.511651 -0.001668 9 1 0 -2.575514 -0.465735 0.029126 10 1 0 -1.123367 -1.522932 0.044607 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5502714 5.9404886 4.6094062 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 70.7879963376 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000100 0.000005 -0.003691 Ang= 0.42 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000094 0.000006 0.005554 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.472669313039E-01 A.U. after 9 cycles NFock= 8 Conv=0.73D-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 0.000764556 0.001045316 0.001660695 2 1 -0.000900717 -0.000337926 -0.000865672 3 6 0.002153449 -0.001783309 -0.005481254 4 1 -0.000113967 0.000480560 0.000453204 5 6 -0.000293683 0.000516108 0.007280561 6 1 -0.000315544 -0.001047441 -0.000586374 7 1 -0.000783057 -0.001406976 -0.000624939 8 6 -0.000279881 0.007238515 -0.001248562 9 1 -0.000336871 -0.002246461 -0.000830167 10 1 0.000105715 -0.002458385 0.000242509 ------------------------------------------------------------------- Cartesian Forces: Max 0.007280561 RMS 0.002368546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006114330 RMS 0.001670314 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 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00243 0.00258 Eigenvalues --- 0.00630 0.02543 0.11943 0.15657 0.15999 Eigenvalues --- 0.16012 0.16050 0.16336 0.20919 0.22016 Eigenvalues --- 0.28239 0.36231 0.36954 0.37155 0.37228 Eigenvalues --- 0.37230 0.37234 0.51070 0.70327 RFO step: Lambda=-2.55363492D-03 EMin= 2.35506186D-03 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.05897782 RMS(Int)= 0.01818597 Iteration 2 RMS(Cart)= 0.01619835 RMS(Int)= 0.00839887 Iteration 3 RMS(Cart)= 0.00041542 RMS(Int)= 0.00838425 Iteration 4 RMS(Cart)= 0.00000720 RMS(Int)= 0.00838425 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00838425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06754 -0.00006 0.00000 -0.00311 -0.00311 2.06443 R2 2.77226 0.00291 0.00000 0.02520 0.02520 2.79746 R3 2.52162 0.00105 0.00000 -0.06532 -0.06532 2.45630 R4 2.06917 -0.00024 0.00000 -0.00392 -0.00392 2.06525 R5 2.51606 0.00611 0.00000 0.01868 0.01869 2.53475 R6 2.04228 0.00007 0.00000 -0.00288 -0.00288 2.03940 R7 2.04140 0.00051 0.00000 0.00002 0.00002 2.04143 R8 2.04752 -0.00075 0.00000 -0.00952 -0.00952 2.03800 R9 2.03685 0.00086 0.00000 0.00509 0.00509 2.04194 A1 1.99378 -0.00011 0.00000 0.00673 0.00615 1.99994 A2 2.11248 -0.00193 0.00000 -0.02187 -0.02243 2.09006 A3 2.17661 0.00207 0.00000 0.01660 0.01603 2.19264 A4 1.99911 -0.00104 0.00000 -0.00806 -0.00806 1.99104 A5 2.17651 0.00222 0.00000 0.01906 0.01905 2.19556 A6 2.10714 -0.00116 0.00000 -0.01114 -0.01114 2.09600 A7 2.14774 0.00007 0.00000 -0.00242 -0.00598 2.14176 A8 2.15985 0.00036 0.00000 -0.00355 -0.00711 2.15274 A9 1.97428 -0.00033 0.00000 0.01345 0.00988 1.98416 A10 2.13640 0.00130 0.00000 0.02764 0.00110 2.13750 A11 2.18266 -0.00203 0.00000 -0.02922 -0.05579 2.12687 A12 1.96213 0.00091 0.00000 0.02709 -0.00121 1.96092 D1 0.00862 0.00090 0.00000 0.03795 0.03821 0.04683 D2 -3.10148 0.00025 0.00000 0.04328 0.04355 -3.05793 D3 -3.10631 -0.00009 0.00000 -0.02427 -0.02453 -3.13084 D4 0.06677 -0.00075 0.00000 -0.01893 -0.01919 0.04758 D5 -0.03094 0.00141 -0.00001 0.21320 0.20931 0.17837 D6 -3.09950 -0.00204 0.00000 -0.25469 -0.25030 2.93338 D7 3.08227 0.00250 0.00000 0.27987 0.27548 -2.92544 D8 0.01371 -0.00095 0.00000 -0.18801 -0.18413 -0.17042 D9 -3.13311 -0.00070 0.00000 -0.07779 -0.07764 3.07244 D10 -0.05041 0.00173 0.00000 0.09006 0.08992 0.03951 D11 0.04181 -0.00140 0.00000 -0.07224 -0.07210 -0.03029 D12 3.12451 0.00103 0.00000 0.09561 0.09545 -3.06322 Item Value Threshold Converged? Maximum Force 0.006114 0.000450 NO RMS Force 0.001670 0.000300 NO Maximum Displacement 0.193127 0.001800 NO RMS Displacement 0.070310 0.001200 NO Predicted change in Energy=-1.604288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.203164 1.217093 -0.157144 2 1 0 -6.567564 1.567992 -0.973430 3 6 0 -6.533721 0.302844 0.795454 4 1 0 -5.475041 0.134469 0.582770 5 6 0 -7.122414 -0.329483 1.821501 6 1 0 -6.599728 -1.034827 2.449173 7 1 0 -8.178604 -0.256952 2.036439 8 6 0 -8.450272 1.580289 -0.108836 9 1 0 -8.937798 2.087083 -0.926494 10 1 0 -9.155064 1.112118 0.563230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092447 0.000000 3 C 1.480354 2.175017 0.000000 4 H 2.169322 2.381251 1.092881 0.000000 5 C 2.512659 3.423436 1.341331 2.112710 0.000000 6 H 3.496879 4.299990 2.128028 2.472981 1.079204 7 H 2.817108 3.871070 2.135194 3.094449 1.080276 8 C 1.299817 2.071778 2.474424 3.379455 3.022687 9 H 2.087519 2.426863 3.453722 4.252207 4.084959 10 H 2.083236 3.043731 2.753232 3.807722 2.791617 6 7 8 9 10 6 H 0.000000 7 H 1.807841 0.000000 8 C 4.099604 2.837510 0.000000 9 H 5.158296 3.853550 1.078464 0.000000 10 H 3.833523 2.235659 1.080549 1.793610 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757124 0.557280 0.005136 2 1 0 -1.226773 1.540493 -0.073367 3 6 0 0.723044 0.580281 0.009721 4 1 0 1.153467 1.584403 -0.019679 5 6 0 1.524424 -0.495332 0.005652 6 1 0 2.599477 -0.421476 -0.053415 7 1 0 1.156165 -1.509996 -0.037210 8 6 0 -1.497949 -0.509947 0.046738 9 1 0 -2.557426 -0.487464 -0.153480 10 1 0 -1.079281 -1.499654 -0.066327 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2456976 5.8217810 4.5746897 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 70.8195531424 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000135 0.000061 -0.007677 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.530674031839E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052829815 -0.015804926 0.004136887 2 1 0.005358565 0.001647136 0.000553970 3 6 -0.003880477 0.000144331 0.002680615 4 1 0.000747564 0.001418978 0.000700925 5 6 0.001232569 -0.000025811 -0.012803391 6 1 0.000452184 0.001857858 0.002034400 7 1 0.000648976 0.002208913 0.002475197 8 6 -0.052289514 -0.010641117 -0.010948594 9 1 -0.001597829 0.010857744 0.003292756 10 1 -0.003501852 0.008336895 0.007877235 ------------------------------------------------------------------- Cartesian Forces: Max 0.052829815 RMS 0.014767117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057460275 RMS 0.010983283 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 6 5 8 7 DE= 5.80D-03 DEPred=-1.60D-03 R=-3.62D+00 Trust test=-3.62D+00 RLast= 5.09D-01 DXMaxT set to 3.91D-01 ITU= -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84089. Iteration 1 RMS(Cart)= 0.05603496 RMS(Int)= 0.00847930 Iteration 2 RMS(Cart)= 0.00856298 RMS(Int)= 0.00110730 Iteration 3 RMS(Cart)= 0.00008853 RMS(Int)= 0.00110409 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00110409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06443 0.00323 0.00262 0.00000 0.00262 2.06704 R2 2.79746 -0.00698 -0.02119 0.00000 -0.02119 2.77627 R3 2.45630 0.05746 0.05493 0.00000 0.05493 2.51123 R4 2.06525 0.00037 0.00330 0.00000 0.00330 2.06854 R5 2.53475 -0.00927 -0.01571 0.00000 -0.01571 2.51903 R6 2.03940 0.00019 0.00242 0.00000 0.00242 2.04182 R7 2.04143 0.00001 -0.00002 0.00000 -0.00002 2.04141 R8 2.03800 0.00333 0.00800 0.00000 0.00800 2.04600 R9 2.04194 0.00357 -0.00428 0.00000 -0.00428 2.03766 A1 1.99994 -0.00347 -0.00517 0.00000 -0.00510 1.99484 A2 2.09006 0.00370 0.01886 0.00000 0.01894 2.10899 A3 2.19264 -0.00015 -0.01348 0.00000 -0.01340 2.17923 A4 1.99104 0.00086 0.00678 0.00000 0.00678 1.99782 A5 2.19556 -0.00228 -0.01602 0.00000 -0.01602 2.17954 A6 2.09600 0.00147 0.00937 0.00000 0.00937 2.10537 A7 2.14176 0.00030 0.00503 0.00000 0.00551 2.14727 A8 2.15274 0.00076 0.00598 0.00000 0.00646 2.15919 A9 1.98416 -0.00062 -0.00830 0.00000 -0.00783 1.97633 A10 2.13750 0.00352 -0.00092 0.00000 0.00271 2.14021 A11 2.12687 0.00636 0.04692 0.00000 0.05055 2.17741 A12 1.96092 -0.00372 0.00102 0.00000 0.00464 1.96557 D1 0.04683 -0.00075 -0.03213 0.00000 -0.03217 0.01467 D2 -3.05793 -0.00206 -0.03662 0.00000 -0.03666 -3.09459 D3 -3.13084 0.00197 0.02063 0.00000 0.02066 -3.11017 D4 0.04758 0.00067 0.01614 0.00000 0.01617 0.06376 D5 0.17837 -0.00814 -0.17601 0.00000 -0.17604 0.00233 D6 2.93338 0.01090 0.21048 0.00000 0.21044 -3.13936 D7 -2.92544 -0.01085 -0.23165 0.00000 -0.23161 3.12614 D8 -0.17042 0.00819 0.15484 0.00000 0.15487 -0.01555 D9 3.07244 0.00306 0.06528 0.00000 0.06529 3.13773 D10 0.03951 -0.00217 -0.07561 0.00000 -0.07562 -0.03611 D11 -0.03029 0.00170 0.06063 0.00000 0.06063 0.03034 D12 -3.06322 -0.00353 -0.08027 0.00000 -0.08027 3.13969 Item Value Threshold Converged? Maximum Force 0.057460 0.000450 NO RMS Force 0.010983 0.000300 NO Maximum Displacement 0.162670 0.001800 NO RMS Displacement 0.059358 0.001200 NO Predicted change in Energy=-4.561732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.195467 1.166445 -0.185088 2 1 0 -6.539768 1.563457 -0.965413 3 6 0 -6.521899 0.289163 0.781894 4 1 0 -5.449639 0.158184 0.604954 5 6 0 -7.127493 -0.347239 1.784481 6 1 0 -6.602503 -0.989069 2.477221 7 1 0 -8.180797 -0.253215 2.005121 8 6 0 -8.482676 1.494208 -0.145119 9 1 0 -8.939231 2.156239 -0.870039 10 1 0 -9.183896 1.142454 0.594650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093832 0.000000 3 C 1.469140 2.162690 0.000000 4 H 2.165334 2.372599 1.094625 0.000000 5 C 2.484967 3.399720 1.333016 2.112328 0.000000 6 H 3.476454 4.286147 2.124737 2.480054 1.080485 7 H 2.789861 3.849331 2.131291 3.096602 1.080265 8 C 1.328884 2.110112 2.481156 3.398070 2.991790 9 H 2.118859 2.473441 3.472514 4.283116 4.073853 10 H 2.135981 3.098783 2.801677 3.861809 2.804225 6 7 8 9 10 6 H 0.000000 7 H 1.804265 0.000000 8 C 4.071656 2.787140 0.000000 9 H 5.153388 3.827171 1.082699 0.000000 10 H 3.840710 2.223405 1.078285 1.798036 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735164 0.579618 -0.011581 2 1 0 -1.185847 1.576093 -0.031361 3 6 0 0.733743 0.580957 0.014567 4 1 0 1.186071 1.577694 0.025481 5 6 0 1.497571 -0.511232 -0.010339 6 1 0 2.577325 -0.475286 0.006613 7 1 0 1.104765 -1.517501 -0.020306 8 6 0 -1.494174 -0.511036 0.006036 9 1 0 -2.576055 -0.469456 -0.000336 10 1 0 -1.118115 -1.521384 0.027809 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6585349 5.9201602 4.6022301 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 70.7869769828 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000025 0.000003 -0.001142 Ang= 0.13 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000099 -0.000066 0.006534 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.470653129468E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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 0.008136973 -0.001245044 0.002136050 2 1 0.000014238 -0.000022750 -0.000588870 3 6 0.001026205 -0.001489182 -0.004153675 4 1 0.000009162 0.000635174 0.000495713 5 6 0.000048926 0.000422700 0.004074686 6 1 -0.000230702 -0.000536898 -0.000215391 7 1 -0.000520021 -0.000813038 -0.000165596 8 6 -0.008178472 0.004151348 -0.002964612 9 1 -0.000227141 -0.000394528 0.000147133 10 1 -0.000079168 -0.000707784 0.001234563 ------------------------------------------------------------------- Cartesian Forces: Max 0.008178472 RMS 0.002627704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008923110 RMS 0.001820084 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 6 5 8 7 9 ITU= 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.00248 0.00259 Eigenvalues --- 0.02392 0.04446 0.11844 0.15484 0.15998 Eigenvalues --- 0.16017 0.16044 0.16321 0.20771 0.22014 Eigenvalues --- 0.28551 0.36276 0.37032 0.37164 0.37227 Eigenvalues --- 0.37230 0.37234 0.61855 0.73761 RFO step: Lambda=-4.82506730D-04 EMin= 2.36697745D-03 Quartic linear search produced a step of 0.00129. Iteration 1 RMS(Cart)= 0.04094529 RMS(Int)= 0.00156324 Iteration 2 RMS(Cart)= 0.00140871 RMS(Int)= 0.00048088 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00048088 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06704 0.00042 0.00000 -0.00040 -0.00040 2.06664 R2 2.77627 0.00124 0.00001 0.00816 0.00817 2.78444 R3 2.51123 0.00892 -0.00001 0.01164 0.01162 2.52285 R4 2.06854 -0.00015 0.00000 -0.00217 -0.00217 2.06637 R5 2.51903 0.00354 0.00000 0.00854 0.00855 2.52758 R6 2.04182 0.00007 0.00000 -0.00100 -0.00100 2.04082 R7 2.04141 0.00040 0.00000 0.00050 0.00050 2.04191 R8 2.04600 -0.00024 0.00000 -0.00304 -0.00304 2.04296 R9 2.03766 0.00113 0.00000 0.00331 0.00331 2.04098 A1 1.99484 -0.00060 0.00000 0.00138 0.00112 1.99595 A2 2.10899 -0.00104 0.00000 -0.01119 -0.01145 2.09755 A3 2.17923 0.00164 0.00000 0.00918 0.00893 2.18816 A4 1.99782 -0.00072 0.00000 -0.00172 -0.00247 1.99535 A5 2.17954 0.00147 0.00000 0.00963 0.00889 2.18843 A6 2.10537 -0.00073 0.00000 -0.00589 -0.00664 2.09873 A7 2.14727 0.00005 0.00000 -0.00114 -0.00252 2.14475 A8 2.15919 0.00033 0.00000 0.00066 -0.00072 2.15848 A9 1.97633 -0.00035 0.00000 0.00304 0.00166 1.97799 A10 2.14021 0.00100 0.00000 0.00786 0.00781 2.14802 A11 2.17741 -0.00137 -0.00001 -0.01480 -0.01486 2.16256 A12 1.96557 0.00037 0.00000 0.00694 0.00690 1.97246 D1 0.01467 0.00066 0.00001 0.03079 0.03076 0.04543 D2 -3.09459 -0.00010 0.00001 -0.04102 -0.04113 -3.13572 D3 -3.11017 0.00022 0.00000 0.07351 0.07363 -3.03655 D4 0.06376 -0.00054 0.00000 0.00171 0.00173 0.06549 D5 0.00233 0.00000 0.00004 0.07435 0.07432 0.07665 D6 -3.13936 -0.00012 -0.00005 0.09418 0.09405 -3.04531 D7 3.12614 0.00047 0.00006 0.02913 0.02927 -3.12778 D8 -0.01555 0.00036 -0.00004 0.04896 0.04900 0.03345 D9 3.13773 -0.00010 -0.00002 0.01302 0.01298 -3.13247 D10 -0.03611 0.00111 0.00002 0.11723 0.11716 0.08105 D11 0.03034 -0.00091 -0.00001 -0.06303 -0.06295 -0.03260 D12 3.13969 0.00030 0.00002 0.04118 0.04122 -3.10227 Item Value Threshold Converged? Maximum Force 0.008923 0.000450 NO RMS Force 0.001820 0.000300 NO Maximum Displacement 0.133345 0.001800 NO RMS Displacement 0.041053 0.001200 NO Predicted change in Energy=-2.535545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.202317 1.150676 -0.197982 2 1 0 -6.543302 1.560081 -0.968754 3 6 0 -6.528190 0.272243 0.774127 4 1 0 -5.448893 0.179838 0.624890 5 6 0 -7.122205 -0.348358 1.799315 6 1 0 -6.586072 -0.978166 2.493729 7 1 0 -8.187484 -0.323778 1.978556 8 6 0 -8.487488 1.509446 -0.153967 9 1 0 -8.947609 2.147477 -0.895557 10 1 0 -9.169810 1.211167 0.628304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093620 0.000000 3 C 1.473461 2.167115 0.000000 4 H 2.166597 2.375396 1.093477 0.000000 5 C 2.498542 3.411667 1.337539 2.111454 0.000000 6 H 3.486694 4.293404 2.126947 2.475219 1.079957 7 H 2.807470 3.865087 2.135217 3.096114 1.080533 8 C 1.335034 2.108626 2.496173 3.406983 3.021711 9 H 2.127502 2.476103 3.486823 4.292362 4.101661 10 H 2.134816 3.093685 2.807312 3.861202 2.827732 6 7 8 9 10 6 H 0.000000 7 H 1.805034 0.000000 8 C 4.100474 2.828138 0.000000 9 H 5.180131 3.865930 1.081088 0.000000 10 H 3.866354 2.268083 1.080038 1.802277 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737257 0.577844 -0.023040 2 1 0 -1.189368 1.573620 -0.017665 3 6 0 0.735945 0.579104 0.004572 4 1 0 1.184332 1.574135 0.072066 5 6 0 1.511721 -0.510453 -0.002448 6 1 0 2.590215 -0.462570 0.026971 7 1 0 1.130606 -1.516598 -0.102315 8 6 0 -1.509955 -0.510278 0.012238 9 1 0 -2.589676 -0.468486 -0.022483 10 1 0 -1.128834 -1.517402 0.095496 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7345895 5.8242080 4.5498235 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 70.6426712199 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000056 -0.000367 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.473338924191E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-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 0.002093976 0.000174130 0.004344165 2 1 -0.000051691 -0.002565159 -0.001941613 3 6 -0.002574211 0.003879835 0.002316780 4 1 0.000207977 -0.000217074 -0.000581452 5 6 0.000161483 -0.002715261 -0.006379457 6 1 0.000078228 0.000779648 0.000791545 7 1 0.000296333 0.001649341 0.001361511 8 6 -0.000002543 0.000546001 0.000398331 9 1 0.000404006 0.000285585 0.000458977 10 1 -0.000613559 -0.001817046 -0.000768786 ------------------------------------------------------------------- Cartesian Forces: Max 0.006379457 RMS 0.002002456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004493769 RMS 0.001316168 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 6 5 8 7 10 9 DE= 2.69D-04 DEPred=-2.54D-04 R=-1.06D+00 Trust test=-1.06D+00 RLast= 2.15D-01 DXMaxT set to 1.95D-01 ITU= -1 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67991. Iteration 1 RMS(Cart)= 0.02796245 RMS(Int)= 0.00069816 Iteration 2 RMS(Cart)= 0.00065008 RMS(Int)= 0.00010457 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00010457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06664 0.00038 0.00027 0.00000 0.00027 2.06691 R2 2.78444 -0.00449 -0.00555 0.00000 -0.00555 2.77889 R3 2.52285 -0.00006 -0.00790 0.00000 -0.00790 2.51495 R4 2.06637 0.00030 0.00148 0.00000 0.00148 2.06785 R5 2.52758 -0.00334 -0.00581 0.00000 -0.00581 2.52177 R6 2.04082 0.00009 0.00068 0.00000 0.00068 2.04150 R7 2.04191 -0.00003 -0.00034 0.00000 -0.00034 2.04157 R8 2.04296 -0.00032 0.00207 0.00000 0.00207 2.04503 R9 2.04098 0.00033 -0.00225 0.00000 -0.00225 2.03872 A1 1.99595 -0.00013 -0.00076 0.00000 -0.00070 1.99525 A2 2.09755 0.00099 0.00778 0.00000 0.00784 2.10538 A3 2.18816 -0.00078 -0.00607 0.00000 -0.00601 2.18215 A4 1.99535 0.00010 0.00168 0.00000 0.00184 1.99720 A5 2.18843 -0.00081 -0.00604 0.00000 -0.00588 2.18255 A6 2.09873 0.00074 0.00451 0.00000 0.00467 2.10340 A7 2.14475 0.00018 0.00171 0.00000 0.00201 2.14676 A8 2.15848 0.00019 0.00049 0.00000 0.00079 2.15926 A9 1.97799 -0.00021 -0.00113 0.00000 -0.00083 1.97716 A10 2.14802 -0.00011 -0.00531 0.00000 -0.00530 2.14272 A11 2.16256 -0.00007 0.01010 0.00000 0.01011 2.17267 A12 1.97246 0.00020 -0.00469 0.00000 -0.00468 1.96779 D1 0.04543 0.00043 -0.02092 0.00000 -0.02091 0.02452 D2 -3.13572 0.00140 0.02797 0.00000 0.02799 -3.10773 D3 -3.03655 -0.00119 -0.05006 0.00000 -0.05009 -3.08663 D4 0.06549 -0.00022 -0.00118 0.00000 -0.00118 0.06431 D5 0.07665 -0.00133 -0.05053 0.00000 -0.05051 0.02613 D6 -3.04531 -0.00256 -0.06395 0.00000 -0.06393 -3.10924 D7 -3.12778 0.00034 -0.01990 0.00000 -0.01992 3.13549 D8 0.03345 -0.00089 -0.03332 0.00000 -0.03333 0.00012 D9 -3.13247 0.00044 -0.00883 0.00000 -0.00882 -3.14129 D10 0.08105 -0.00234 -0.07965 0.00000 -0.07964 0.00141 D11 -0.03260 0.00145 0.04280 0.00000 0.04279 0.01018 D12 -3.10227 -0.00133 -0.02803 0.00000 -0.02804 -3.13031 Item Value Threshold Converged? Maximum Force 0.004494 0.000450 NO RMS Force 0.001316 0.000300 NO Maximum Displacement 0.091023 0.001800 NO RMS Displacement 0.027942 0.001200 NO Predicted change in Energy=-7.529269D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.197617 1.161427 -0.189244 2 1 0 -6.540907 1.562433 -0.966575 3 6 0 -6.523835 0.283764 0.779345 4 1 0 -5.449100 0.165045 0.611262 5 6 0 -7.125564 -0.347693 1.789284 6 1 0 -6.597127 -0.985678 2.482690 7 1 0 -8.183410 -0.275611 1.996467 8 6 0 -8.484246 1.499138 -0.147935 9 1 0 -8.941789 2.153556 -0.878354 10 1 0 -9.179774 1.164246 0.605721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093764 0.000000 3 C 1.470523 2.164145 0.000000 4 H 2.165848 2.373669 1.094258 0.000000 5 C 2.489419 3.403699 1.334464 2.112148 0.000000 6 H 3.479925 4.288760 2.125615 2.478784 1.080316 7 H 2.795388 3.854328 2.132716 3.096679 1.080351 8 C 1.330853 2.109679 2.486000 3.401220 3.001602 9 H 2.121633 2.474155 3.477153 4.286258 4.083039 10 H 2.135632 3.097465 2.803464 3.862171 2.811860 6 7 8 9 10 6 H 0.000000 7 H 1.804689 0.000000 8 C 4.081141 2.799767 0.000000 9 H 5.162252 3.839347 1.082183 0.000000 10 H 3.849058 2.236091 1.078846 1.799402 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735845 0.579063 -0.015234 2 1 0 -1.187024 1.575366 -0.026979 3 6 0 0.734437 0.580356 0.011356 4 1 0 1.185690 1.576815 0.040361 5 6 0 1.502254 -0.510919 -0.007824 6 1 0 2.581641 -0.471343 0.013143 7 1 0 1.112524 -1.517778 -0.046616 8 6 0 -1.499306 -0.510779 0.008053 9 1 0 -2.580569 -0.468918 -0.007401 10 1 0 -1.121503 -1.520465 0.049386 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6838982 5.8888189 4.5848764 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 70.7399943070 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000013 -0.000110 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000044 0.000257 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.469882013216E-01 A.U. after 9 cycles NFock= 8 Conv=0.40D-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 0.006139641 -0.000816423 0.002847030 2 1 -0.000006273 -0.000845831 -0.001008550 3 6 -0.000134127 0.000179360 -0.002040151 4 1 0.000046734 0.000363990 0.000150817 5 6 0.000037853 -0.000501073 0.000679425 6 1 -0.000123921 -0.000106063 0.000091622 7 1 -0.000198106 -0.000039738 0.000320399 8 6 -0.005506217 0.002984152 -0.001877018 9 1 -0.000027956 -0.000177900 0.000260628 10 1 -0.000227630 -0.001040474 0.000575797 ------------------------------------------------------------------- Cartesian Forces: Max 0.006139641 RMS 0.001805320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005986116 RMS 0.001158700 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 6 5 8 7 10 9 11 ITU= 0 -1 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00237 0.00237 0.00250 0.00947 Eigenvalues --- 0.02841 0.04322 0.10831 0.15364 0.15996 Eigenvalues --- 0.16014 0.16091 0.16292 0.20552 0.22013 Eigenvalues --- 0.29976 0.36043 0.36954 0.37146 0.37223 Eigenvalues --- 0.37231 0.37245 0.53427 0.73685 RFO step: Lambda=-6.02928403D-04 EMin= 2.24384833D-03 Quartic linear search produced a step of -0.00005. Iteration 1 RMS(Cart)= 0.02852401 RMS(Int)= 0.00138481 Iteration 2 RMS(Cart)= 0.00182711 RMS(Int)= 0.00084859 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00084859 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06691 0.00040 0.00000 -0.00037 -0.00037 2.06654 R2 2.77889 -0.00063 0.00000 0.00313 0.00313 2.78202 R3 2.51495 0.00599 0.00000 0.03501 0.03501 2.54996 R4 2.06785 -0.00002 0.00000 -0.00361 -0.00361 2.06424 R5 2.52177 0.00126 0.00000 0.01346 0.01346 2.53523 R6 2.04150 0.00006 0.00000 -0.00147 -0.00147 2.04003 R7 2.04157 0.00025 0.00000 0.00090 0.00090 2.04247 R8 2.04503 -0.00027 0.00000 -0.00527 -0.00527 2.03976 R9 2.03872 0.00087 0.00000 0.00617 0.00617 2.04490 A1 1.99525 -0.00045 0.00000 0.00414 0.00156 1.99681 A2 2.10538 -0.00039 0.00000 -0.01522 -0.01772 2.08766 A3 2.18215 0.00086 0.00000 0.01459 0.01205 2.19419 A4 1.99720 -0.00045 0.00000 -0.00346 -0.00393 1.99327 A5 2.18255 0.00070 0.00000 0.01290 0.01244 2.19498 A6 2.10340 -0.00024 0.00000 -0.00898 -0.00945 2.09395 A7 2.14676 0.00006 0.00000 -0.00248 -0.00337 2.14339 A8 2.15926 0.00023 0.00000 0.00081 -0.00008 2.15918 A9 1.97716 -0.00029 0.00000 0.00174 0.00084 1.97800 A10 2.14272 0.00065 0.00000 0.01245 0.01224 2.15495 A11 2.17267 -0.00097 0.00000 -0.02476 -0.02497 2.14770 A12 1.96779 0.00032 0.00000 0.01250 0.01228 1.98007 D1 0.02452 0.00058 0.00000 0.13464 0.13502 0.15953 D2 -3.10773 0.00038 0.00000 0.07745 0.07773 -3.03000 D3 -3.08663 -0.00023 0.00000 0.00182 0.00154 -3.08510 D4 0.06431 -0.00043 0.00000 -0.05537 -0.05575 0.00856 D5 0.02613 -0.00043 0.00000 -0.06691 -0.06649 -0.04036 D6 -3.10924 -0.00090 0.00000 -0.10788 -0.10746 3.06648 D7 3.13549 0.00043 0.00000 0.07411 0.07369 -3.07401 D8 0.00012 -0.00003 0.00000 0.03313 0.03272 0.03283 D9 -3.14129 0.00006 0.00000 0.07022 0.07013 -3.07115 D10 0.00141 0.00000 0.00000 -0.01382 -0.01385 -0.01245 D11 0.01018 -0.00015 0.00000 0.00975 0.00978 0.01996 D12 -3.13031 -0.00021 0.00000 -0.07430 -0.07421 3.07867 Item Value Threshold Converged? Maximum Force 0.005986 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.058431 0.001800 NO RMS Displacement 0.027673 0.001200 NO Predicted change in Energy=-3.206789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.186092 1.192347 -0.166264 2 1 0 -6.547337 1.535959 -0.984684 3 6 0 -6.526486 0.272808 0.775374 4 1 0 -5.448546 0.176868 0.626825 5 6 0 -7.124558 -0.377954 1.784668 6 1 0 -6.582368 -0.993198 2.486741 7 1 0 -8.174832 -0.282425 2.021284 8 6 0 -8.492600 1.529538 -0.153404 9 1 0 -8.951706 2.161291 -0.898525 10 1 0 -9.188843 1.165392 0.590646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093567 0.000000 3 C 1.472180 2.166515 0.000000 4 H 2.163158 2.377274 1.092348 0.000000 5 C 2.505148 3.415488 1.341587 2.111266 0.000000 6 H 3.489918 4.295190 2.129477 2.472629 1.079538 7 H 2.817432 3.871834 2.139538 3.096466 1.080828 8 C 1.349380 2.115447 2.511495 3.421219 3.044042 9 H 2.143000 2.485850 3.500000 4.305433 4.121378 10 H 2.141180 3.097828 2.814068 3.868890 2.840577 6 7 8 9 10 6 H 0.000000 7 H 1.804935 0.000000 8 C 4.121111 2.848413 0.000000 9 H 5.198518 3.885944 1.079395 0.000000 10 H 3.879227 2.274009 1.082112 1.807118 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733451 0.582785 0.010417 2 1 0 -1.182844 1.575215 -0.084541 3 6 0 0.738687 0.578069 0.000361 4 1 0 1.190152 1.571089 0.057953 5 6 0 1.519156 -0.512960 -0.019120 6 1 0 2.596013 -0.462886 0.038088 7 1 0 1.137015 -1.523978 -0.018474 8 6 0 -1.524736 -0.510236 0.010956 9 1 0 -2.601882 -0.465373 -0.042312 10 1 0 -1.136395 -1.520011 0.033600 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6547743 5.7642785 4.5082928 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 70.5130074000 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000061 0.000735 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.479525312861E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-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 -0.018058553 -0.004994164 -0.003872004 2 1 0.001266254 0.002586624 0.002114680 3 6 -0.005294680 0.003386369 0.007081467 4 1 0.000620095 -0.001317009 -0.001511466 5 6 0.003351490 0.009103273 -0.003717151 6 1 -0.000431884 -0.002220393 -0.001476454 7 1 -0.000060609 -0.001735597 -0.001531870 8 6 0.016424457 -0.007275303 0.001959404 9 1 0.001372569 0.000807470 0.000966504 10 1 0.000810860 0.001658732 -0.000013111 ------------------------------------------------------------------- Cartesian Forces: Max 0.018058553 RMS 0.005558336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019190651 RMS 0.004104193 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 6 5 8 7 10 9 12 11 DE= 9.64D-04 DEPred=-3.21D-04 R=-3.01D+00 Trust test=-3.01D+00 RLast= 2.52D-01 DXMaxT set to 9.76D-02 ITU= -1 0 -1 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81100. Iteration 1 RMS(Cart)= 0.02180247 RMS(Int)= 0.00071883 Iteration 2 RMS(Cart)= 0.00120691 RMS(Int)= 0.00012975 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00012975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06654 -0.00003 0.00030 0.00000 0.00030 2.06684 R2 2.78202 -0.00606 -0.00254 0.00000 -0.00254 2.77948 R3 2.54996 -0.01919 -0.02839 0.00000 -0.02839 2.52156 R4 2.06424 0.00093 0.00293 0.00000 0.00293 2.06717 R5 2.53523 -0.00883 -0.01092 0.00000 -0.01092 2.52432 R6 2.04003 0.00009 0.00119 0.00000 0.00119 2.04122 R7 2.04247 -0.00043 -0.00073 0.00000 -0.00073 2.04174 R8 2.03976 -0.00078 0.00427 0.00000 0.00427 2.04403 R9 2.04490 -0.00109 -0.00501 0.00000 -0.00501 2.03989 A1 1.99681 0.00077 -0.00126 0.00000 -0.00087 1.99594 A2 2.08766 0.00179 0.01437 0.00000 0.01476 2.10243 A3 2.19419 -0.00230 -0.00977 0.00000 -0.00938 2.18481 A4 1.99327 0.00080 0.00319 0.00000 0.00326 1.99652 A5 2.19498 -0.00217 -0.01009 0.00000 -0.01001 2.18497 A6 2.09395 0.00144 0.00766 0.00000 0.00774 2.10169 A7 2.14339 0.00031 0.00273 0.00000 0.00287 2.14626 A8 2.15918 -0.00007 0.00007 0.00000 0.00021 2.15939 A9 1.97800 0.00004 -0.00068 0.00000 -0.00054 1.97746 A10 2.15495 -0.00128 -0.00993 0.00000 -0.00989 2.14506 A11 2.14770 0.00095 0.02025 0.00000 0.02028 2.16798 A12 1.98007 0.00040 -0.00996 0.00000 -0.00993 1.97014 D1 0.15953 -0.00250 -0.10950 0.00000 -0.10956 0.04997 D2 -3.03000 -0.00073 -0.06304 0.00000 -0.06309 -3.09309 D3 -3.08510 0.00060 -0.00125 0.00000 -0.00120 -3.08629 D4 0.00856 0.00238 0.04521 0.00000 0.04528 0.05384 D5 -0.04036 0.00034 0.05393 0.00000 0.05387 0.01351 D6 3.06648 0.00284 0.08715 0.00000 0.08710 -3.12960 D7 -3.07401 -0.00284 -0.05976 0.00000 -0.05971 -3.13371 D8 0.03283 -0.00034 -0.02653 0.00000 -0.02648 0.00635 D9 -3.07115 -0.00323 -0.05688 0.00000 -0.05687 -3.12802 D10 -0.01245 0.00101 0.01124 0.00000 0.01124 -0.00121 D11 0.01996 -0.00139 -0.00793 0.00000 -0.00794 0.01203 D12 3.07867 0.00285 0.06019 0.00000 0.06018 3.13884 Item Value Threshold Converged? Maximum Force 0.019191 0.000450 NO RMS Force 0.004104 0.000300 NO Maximum Displacement 0.047342 0.001800 NO RMS Displacement 0.022323 0.001200 NO Predicted change in Energy=-3.962413D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.195542 1.167295 -0.184848 2 1 0 -6.541854 1.557551 -0.970105 3 6 0 -6.524334 0.281597 0.778676 4 1 0 -5.448947 0.167292 0.614093 5 6 0 -7.125255 -0.353554 1.788561 6 1 0 -6.594145 -0.987286 2.483593 7 1 0 -8.181753 -0.277082 2.001439 8 6 0 -8.485960 1.504999 -0.149069 9 1 0 -8.943743 2.155097 -0.882410 10 1 0 -9.181836 1.164719 0.602732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093727 0.000000 3 C 1.470836 2.164856 0.000000 4 H 2.165389 2.374226 1.093897 0.000000 5 C 2.492441 3.406305 1.335810 2.112028 0.000000 6 H 3.482021 4.290333 2.126424 2.477812 1.080169 7 H 2.799765 3.858137 2.134082 3.096841 1.080441 8 C 1.334354 2.111021 2.491064 3.405191 3.010008 9 H 2.125688 2.476655 3.481774 4.290045 4.090759 10 H 2.136739 3.098006 2.805918 3.863865 2.817954 6 7 8 9 10 6 H 0.000000 7 H 1.804817 0.000000 8 C 4.089176 2.809455 0.000000 9 H 5.169638 3.848728 1.081656 0.000000 10 H 3.855504 2.243955 1.079463 1.800884 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735371 0.579688 -0.010369 2 1 0 -1.186288 1.575761 -0.037788 3 6 0 0.735334 0.579891 0.009265 4 1 0 1.186541 1.575802 0.043671 5 6 0 1.505614 -0.511296 -0.009957 6 1 0 2.584625 -0.469742 0.017869 7 1 0 1.117414 -1.519101 -0.041302 8 6 0 -1.504336 -0.510648 0.008603 9 1 0 -2.584914 -0.468037 -0.014127 10 1 0 -1.124825 -1.520491 0.046427 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6804436 5.8638065 4.5694507 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 70.6949362611 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000013 0.000153 Ang= -0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000048 -0.000581 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.469314130530E-01 A.U. after 9 cycles NFock= 8 Conv=0.27D-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 0.001403988 -0.001545243 0.001639778 2 1 0.000190359 -0.000217447 -0.000367935 3 6 -0.001169229 0.000822119 -0.000315445 4 1 0.000139738 0.000038430 -0.000158633 5 6 0.000672128 0.001322563 -0.000197193 6 1 -0.000185477 -0.000499196 -0.000218175 7 1 -0.000153009 -0.000356367 -0.000035998 8 6 -0.001138688 0.000970492 -0.001202164 9 1 0.000251066 0.000000116 0.000400902 10 1 -0.000010876 -0.000535468 0.000454862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001639778 RMS 0.000743399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001723206 RMS 0.000446387 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 6 5 8 7 10 9 12 11 13 ITU= 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00237 0.00244 0.00302 0.02557 Eigenvalues --- 0.03183 0.04677 0.10597 0.15832 0.15996 Eigenvalues --- 0.16026 0.16100 0.16297 0.20850 0.22012 Eigenvalues --- 0.29917 0.36513 0.36895 0.37139 0.37224 Eigenvalues --- 0.37231 0.37267 0.72432 0.74022 RFO step: Lambda=-3.17573070D-04 EMin= 2.24407227D-03 Quartic linear search produced a step of -0.00045. Iteration 1 RMS(Cart)= 0.04466965 RMS(Int)= 0.00288089 Iteration 2 RMS(Cart)= 0.00310819 RMS(Int)= 0.00118934 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00118933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06684 0.00030 0.00000 0.00079 0.00079 2.06763 R2 2.77948 -0.00172 0.00000 -0.00642 -0.00642 2.77306 R3 2.52156 0.00097 0.00000 0.02123 0.02122 2.54279 R4 2.06717 0.00016 0.00000 -0.00162 -0.00162 2.06555 R5 2.52432 -0.00071 0.00000 -0.00228 -0.00228 2.52204 R6 2.04122 0.00006 0.00000 -0.00093 -0.00093 2.04029 R7 2.04174 0.00012 0.00000 0.00049 0.00049 2.04223 R8 2.04403 -0.00038 0.00000 -0.00404 -0.00404 2.03999 R9 2.03989 0.00049 0.00000 0.00508 0.00508 2.04497 A1 1.99594 -0.00020 0.00000 -0.00029 -0.00074 1.99519 A2 2.10243 0.00003 0.00000 -0.00736 -0.00781 2.09462 A3 2.18481 0.00018 0.00000 0.00791 0.00746 2.19227 A4 1.99652 -0.00020 0.00000 -0.00314 -0.00404 1.99249 A5 2.18497 0.00011 0.00000 0.00701 0.00612 2.19109 A6 2.10169 0.00009 0.00000 -0.00377 -0.00465 2.09704 A7 2.14626 0.00008 0.00000 -0.00037 -0.00416 2.14210 A8 2.15939 0.00014 0.00000 0.00132 -0.00246 2.15692 A9 1.97746 -0.00022 0.00000 0.00099 -0.00284 1.97462 A10 2.14506 0.00028 0.00000 0.00989 0.00973 2.15479 A11 2.16798 -0.00062 0.00000 -0.01902 -0.01918 2.14881 A12 1.97014 0.00034 0.00000 0.00918 0.00902 1.97916 D1 0.04997 -0.00001 -0.00001 0.02369 0.02373 0.07370 D2 -3.09309 0.00017 -0.00001 0.10255 0.10260 -2.99048 D3 -3.08629 -0.00008 0.00000 -0.03229 -0.03235 -3.11864 D4 0.05384 0.00010 0.00000 0.04657 0.04652 0.10036 D5 0.01351 -0.00028 0.00001 -0.13231 -0.13224 -0.11873 D6 -3.12960 -0.00018 0.00001 -0.09706 -0.09699 3.05659 D7 -3.13371 -0.00021 -0.00001 -0.07312 -0.07319 3.07628 D8 0.00635 -0.00011 0.00000 -0.03788 -0.03795 -0.03159 D9 -3.12802 -0.00057 -0.00001 -0.16955 -0.16930 2.98587 D10 -0.00121 0.00019 0.00000 0.00393 0.00373 0.00253 D11 0.01203 -0.00038 0.00000 -0.08627 -0.08607 -0.07404 D12 3.13884 0.00037 0.00001 0.08722 0.08696 -3.05738 Item Value Threshold Converged? Maximum Force 0.001723 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.122534 0.001800 NO RMS Displacement 0.044439 0.001200 NO Predicted change in Energy=-1.702278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.191865 1.171353 -0.176124 2 1 0 -6.553001 1.492709 -1.004216 3 6 0 -6.516537 0.326077 0.815247 4 1 0 -5.447420 0.189910 0.633086 5 6 0 -7.113286 -0.320609 1.818668 6 1 0 -6.598606 -1.040268 2.437456 7 1 0 -8.177632 -0.286380 2.002819 8 6 0 -8.494135 1.509641 -0.160241 9 1 0 -8.943240 2.181857 -0.875636 10 1 0 -9.187650 1.156338 0.591603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094144 0.000000 3 C 1.467439 2.161667 0.000000 4 H 2.158968 2.366506 1.093040 0.000000 5 C 2.492253 3.401575 1.334604 2.107450 0.000000 6 H 3.474770 4.273541 2.122545 2.468668 1.079677 7 H 2.800807 3.853160 2.131823 3.091453 1.080701 8 C 1.345585 2.116739 2.502658 3.413727 3.028637 9 H 2.139568 2.490924 3.491689 4.297075 4.107353 10 H 2.138408 3.098574 2.806100 3.863292 2.826667 6 7 8 9 10 6 H 0.000000 7 H 1.802936 0.000000 8 C 4.104034 2.829257 0.000000 9 H 5.182276 3.868315 1.079518 0.000000 10 H 3.864635 2.256791 1.082153 1.806715 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728616 0.581888 -0.014501 2 1 0 -1.170544 1.576773 -0.124294 3 6 0 0.737850 0.574599 0.038442 4 1 0 1.190627 1.569441 0.034344 5 6 0 1.509948 -0.513463 0.004498 6 1 0 2.583927 -0.464362 -0.094810 7 1 0 1.122225 -1.519518 -0.069251 8 6 0 -1.518682 -0.507163 0.004514 9 1 0 -2.597016 -0.459962 0.022637 10 1 0 -1.132217 -1.517535 0.033653 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7279163 5.8163801 4.5461140 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 70.6328106493 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000065 0.000047 0.001490 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.482862467859E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-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 -0.012995670 0.002912008 -0.001368440 2 1 0.000642848 0.002553624 0.001589466 3 6 -0.001255570 -0.002845612 -0.003931282 4 1 0.001589604 0.001908404 0.001122662 5 6 -0.003009241 -0.007617236 -0.006094090 6 1 0.001092001 0.003506026 0.004028931 7 1 0.000349238 0.002621716 0.002524351 8 6 0.012656702 -0.002312816 0.003534222 9 1 0.000296200 -0.002259496 -0.001404004 10 1 0.000633888 0.001533383 -0.000001815 ------------------------------------------------------------------- Cartesian Forces: Max 0.012995670 RMS 0.004307004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013888309 RMS 0.003025259 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 6 5 8 7 10 9 12 11 14 13 DE= 1.35D-03 DEPred=-1.70D-04 R=-7.96D+00 Trust test=-7.96D+00 RLast= 3.05D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90543. Iteration 1 RMS(Cart)= 0.04013902 RMS(Int)= 0.00216106 Iteration 2 RMS(Cart)= 0.00255234 RMS(Int)= 0.00010161 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00010159 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06763 -0.00008 -0.00072 0.00000 -0.00072 2.06692 R2 2.77306 -0.00076 0.00581 0.00000 0.00581 2.77887 R3 2.54279 -0.01389 -0.01922 0.00000 -0.01922 2.52357 R4 2.06555 0.00113 0.00147 0.00000 0.00147 2.06701 R5 2.52204 0.00177 0.00206 0.00000 0.00206 2.52410 R6 2.04029 0.00049 0.00084 0.00000 0.00084 2.04114 R7 2.04223 0.00017 -0.00045 0.00000 -0.00045 2.04178 R8 2.03999 -0.00060 0.00366 0.00000 0.00366 2.04365 R9 2.04497 -0.00091 -0.00460 0.00000 -0.00460 2.04037 A1 1.99519 0.00081 0.00067 0.00000 0.00071 1.99590 A2 2.09462 0.00076 0.00707 0.00000 0.00711 2.10173 A3 2.19227 -0.00151 -0.00675 0.00000 -0.00672 2.18556 A4 1.99249 0.00034 0.00365 0.00000 0.00373 1.99622 A5 2.19109 -0.00078 -0.00554 0.00000 -0.00546 2.18562 A6 2.09704 0.00063 0.00421 0.00000 0.00429 2.10133 A7 2.14210 0.00094 0.00376 0.00000 0.00409 2.14619 A8 2.15692 0.00047 0.00223 0.00000 0.00256 2.15948 A9 1.97462 -0.00046 0.00257 0.00000 0.00290 1.97751 A10 2.15479 -0.00109 -0.00881 0.00000 -0.00879 2.14600 A11 2.14881 0.00089 0.01736 0.00000 0.01738 2.16618 A12 1.97916 0.00023 -0.00817 0.00000 -0.00815 1.97101 D1 0.07370 0.00095 -0.02149 0.00000 -0.02149 0.05221 D2 -2.99048 -0.00191 -0.09290 0.00000 -0.09291 -3.08339 D3 -3.11864 0.00214 0.02929 0.00000 0.02930 -3.08935 D4 0.10036 -0.00071 -0.04212 0.00000 -0.04212 0.05824 D5 -0.11873 0.00277 0.11973 0.00000 0.11973 0.00100 D6 3.05659 0.00179 0.08782 0.00000 0.08782 -3.13878 D7 3.07628 0.00152 0.06627 0.00000 0.06627 -3.14063 D8 -0.03159 0.00053 0.03436 0.00000 0.03436 0.00277 D9 2.98587 0.00615 0.15329 0.00000 0.15328 3.13915 D10 0.00253 -0.00161 -0.00338 0.00000 -0.00338 -0.00085 D11 -0.07404 0.00315 0.07793 0.00000 0.07793 0.00389 D12 -3.05738 -0.00461 -0.07874 0.00000 -0.07874 -3.13612 Item Value Threshold Converged? Maximum Force 0.013888 0.000450 NO RMS Force 0.003025 0.000300 NO Maximum Displacement 0.111302 0.001800 NO RMS Displacement 0.040224 0.001200 NO Predicted change in Energy=-1.221660D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.195232 1.167702 -0.184083 2 1 0 -6.542906 1.551607 -0.973647 3 6 0 -6.523598 0.285815 0.782146 4 1 0 -5.448770 0.169487 0.615879 5 6 0 -7.124124 -0.350451 1.791412 6 1 0 -6.594394 -0.992647 2.479623 7 1 0 -8.181433 -0.278186 2.001844 8 6 0 -8.486772 1.505510 -0.150204 9 1 0 -8.943671 2.157740 -0.881903 10 1 0 -9.182470 1.164050 0.601593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093766 0.000000 3 C 1.470515 2.164581 0.000000 4 H 2.164833 2.373600 1.093816 0.000000 5 C 2.492474 3.406052 1.335696 2.111641 0.000000 6 H 3.481874 4.289633 2.126242 2.477207 1.080122 7 H 2.800261 3.858297 2.134052 3.096572 1.080466 8 C 1.335417 2.111587 2.492185 3.406068 3.011856 9 H 2.127009 2.477800 3.482803 4.290785 4.092479 10 H 2.136917 3.098206 2.805975 3.863920 2.818895 6 7 8 9 10 6 H 0.000000 7 H 1.804833 0.000000 8 C 4.091195 2.811782 0.000000 9 H 5.171450 3.851070 1.081454 0.000000 10 H 3.857003 2.245623 1.079718 1.801445 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734800 0.579858 -0.010778 2 1 0 -1.185096 1.576009 -0.046004 3 6 0 0.735538 0.579412 0.012032 4 1 0 1.186841 1.575308 0.042812 5 6 0 1.506073 -0.511429 -0.008594 6 1 0 2.585251 -0.469132 0.007206 7 1 0 1.118290 -1.519289 -0.043952 8 6 0 -1.505736 -0.510387 0.008223 9 1 0 -2.586168 -0.467331 -0.010624 10 1 0 -1.125560 -1.520280 0.045267 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6864202 5.8588593 4.5668083 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 70.6880289433 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000004 0.000115 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000062 -0.000043 -0.001375 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.469164144626E-01 A.U. after 8 cycles NFock= 7 Conv=0.55D-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 -0.000000068 -0.001100365 0.001367990 2 1 0.000225589 0.000033016 -0.000161557 3 6 -0.001207807 0.000459208 -0.000645541 4 1 0.000265729 0.000215705 -0.000032668 5 6 0.000347569 0.000446882 -0.000724204 6 1 -0.000084714 -0.000075848 0.000140183 7 1 -0.000078855 -0.000062226 0.000181279 8 6 0.000222021 0.000645083 -0.000769097 9 1 0.000255616 -0.000222395 0.000234858 10 1 0.000054922 -0.000339060 0.000408756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367990 RMS 0.000509815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001646449 RMS 0.000357636 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 6 5 8 7 10 9 12 11 14 13 15 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00237 0.00245 0.02297 0.02585 Eigenvalues --- 0.04647 0.04708 0.10112 0.15868 0.15995 Eigenvalues --- 0.16040 0.16107 0.16300 0.20887 0.22010 Eigenvalues --- 0.29180 0.36551 0.36804 0.37137 0.37224 Eigenvalues --- 0.37231 0.37267 0.73936 0.78704 RFO step: Lambda=-3.37301168D-05 EMin= 2.23775502D-03 Quartic linear search produced a step of 0.00014. Iteration 1 RMS(Cart)= 0.01344630 RMS(Int)= 0.00015202 Iteration 2 RMS(Cart)= 0.00018376 RMS(Int)= 0.00002807 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06692 0.00026 0.00000 0.00125 0.00125 2.06817 R2 2.77887 -0.00165 0.00000 -0.00666 -0.00666 2.77221 R3 2.52357 -0.00050 0.00000 0.00047 0.00047 2.52404 R4 2.06701 0.00024 0.00000 0.00109 0.00109 2.06810 R5 2.52410 -0.00053 0.00000 0.00067 0.00067 2.52477 R6 2.04114 0.00009 0.00000 0.00055 0.00055 2.04169 R7 2.04178 0.00011 0.00000 0.00074 0.00074 2.04253 R8 2.04365 -0.00040 0.00000 -0.00128 -0.00128 2.04237 R9 2.04037 0.00036 0.00000 0.00178 0.00178 2.04215 A1 1.99590 -0.00011 0.00000 -0.00182 -0.00187 1.99403 A2 2.10173 0.00009 0.00000 -0.00008 -0.00013 2.10159 A3 2.18556 0.00002 0.00000 0.00189 0.00184 2.18739 A4 1.99622 -0.00015 0.00000 -0.00269 -0.00276 1.99346 A5 2.18562 0.00000 0.00000 0.00190 0.00183 2.18746 A6 2.10133 0.00015 0.00000 0.00090 0.00083 2.10215 A7 2.14619 0.00009 0.00000 0.00122 0.00122 2.14741 A8 2.15948 0.00013 0.00000 0.00170 0.00170 2.16118 A9 1.97751 -0.00022 0.00000 -0.00292 -0.00292 1.97459 A10 2.14600 0.00014 0.00000 0.00374 0.00373 2.14972 A11 2.16618 -0.00048 0.00000 -0.00686 -0.00688 2.15931 A12 1.97101 0.00033 0.00000 0.00314 0.00313 1.97413 D1 0.05221 0.00008 0.00000 0.02740 0.02740 0.07961 D2 -3.08339 -0.00003 0.00000 0.00524 0.00526 -3.07813 D3 -3.08935 0.00014 0.00000 0.04732 0.04730 -3.04205 D4 0.05824 0.00003 0.00000 0.02515 0.02516 0.08340 D5 0.00100 0.00002 0.00000 -0.00194 -0.00194 -0.00094 D6 -3.13878 0.00001 0.00000 -0.01173 -0.01173 3.13267 D7 -3.14063 -0.00004 0.00000 -0.02298 -0.02298 3.11957 D8 0.00277 -0.00005 0.00000 -0.03277 -0.03278 -0.03000 D9 3.13915 0.00007 0.00000 -0.00018 -0.00018 3.13897 D10 -0.00085 0.00002 0.00000 0.00060 0.00061 -0.00025 D11 0.00389 -0.00005 0.00000 -0.02357 -0.02358 -0.01970 D12 -3.13612 -0.00010 0.00000 -0.02279 -0.02280 3.12427 Item Value Threshold Converged? Maximum Force 0.001646 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.040810 0.001800 NO RMS Displacement 0.013444 0.001200 NO Predicted change in Energy=-1.687999D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.198229 1.155827 -0.191082 2 1 0 -6.544584 1.534780 -0.982859 3 6 0 -6.526746 0.283496 0.778560 4 1 0 -5.446878 0.191083 0.626776 5 6 0 -7.125174 -0.352719 1.789572 6 1 0 -6.593648 -0.989514 2.481864 7 1 0 -8.183516 -0.287691 1.999185 8 6 0 -8.485267 1.510483 -0.149257 9 1 0 -8.940036 2.172392 -0.872540 10 1 0 -9.179293 1.162492 0.602444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094426 0.000000 3 C 1.466989 2.160701 0.000000 4 H 2.160290 2.366729 1.094392 0.000000 5 C 2.490791 3.403838 1.336051 2.112934 0.000000 6 H 3.480323 4.287047 2.127504 2.479968 1.080414 7 H 2.802107 3.860063 2.135665 3.098696 1.080858 8 C 1.335663 2.112282 2.490410 3.402183 3.013376 9 H 2.128774 2.481312 3.481096 4.286687 4.093501 10 H 2.134090 3.097334 2.799938 3.856831 2.815056 6 7 8 9 10 6 H 0.000000 7 H 1.803667 0.000000 8 C 4.092799 2.817851 0.000000 9 H 5.172544 3.856311 1.080776 0.000000 10 H 3.853428 2.246216 1.080659 1.803530 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733497 0.578500 -0.020383 2 1 0 -1.182573 1.575862 -0.057371 3 6 0 0.733121 0.578941 0.012584 4 1 0 1.180441 1.575776 0.075186 5 6 0 1.506803 -0.510070 -0.009825 6 1 0 2.586081 -0.466436 0.013644 7 1 0 1.123475 -1.519655 -0.055107 8 6 0 -1.506484 -0.510239 0.013329 9 1 0 -2.586458 -0.469099 0.007057 10 1 0 -1.120626 -1.519245 0.042363 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7156397 5.8599316 4.5698103 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 70.6987908533 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000018 -0.000367 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.469410917386E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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 -0.000624958 0.001719446 0.000065393 2 1 -0.000078992 -0.000036265 -0.000310407 3 6 -0.000111827 -0.000318062 0.001784459 4 1 0.000043878 -0.000756712 -0.000280062 5 6 0.000354328 0.000128700 -0.000866954 6 1 0.000031078 0.000228136 0.000078841 7 1 0.000054807 -0.000248527 -0.000283937 8 6 0.000068518 -0.000815803 -0.000538275 9 1 0.000229651 -0.000335942 0.000005830 10 1 0.000033517 0.000435028 0.000345112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001784459 RMS 0.000575604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059989 RMS 0.000377155 Search for a local minimum. Step number 16 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 5 8 7 10 9 12 11 14 13 15 16 DE= 2.47D-05 DEPred=-1.69D-05 R=-1.46D+00 Trust test=-1.46D+00 RLast= 8.14D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00153 0.00237 0.01332 0.02276 0.02596 Eigenvalues --- 0.04627 0.04707 0.09219 0.15850 0.15983 Eigenvalues --- 0.16022 0.16086 0.16326 0.20838 0.22011 Eigenvalues --- 0.29575 0.36566 0.36580 0.37134 0.37225 Eigenvalues --- 0.37231 0.37353 0.73542 0.76438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.62893027D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.28810 0.71190 Iteration 1 RMS(Cart)= 0.03063172 RMS(Int)= 0.00058428 Iteration 2 RMS(Cart)= 0.00061734 RMS(Int)= 0.00002458 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00002458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06817 0.00016 -0.00089 0.00211 0.00122 2.06938 R2 2.77221 0.00103 0.00474 -0.01115 -0.00641 2.76580 R3 2.52404 -0.00052 -0.00033 -0.00098 -0.00132 2.52272 R4 2.06810 0.00015 -0.00077 0.00172 0.00095 2.06905 R5 2.52477 -0.00106 -0.00048 0.00007 -0.00040 2.52437 R6 2.04169 -0.00007 -0.00039 0.00065 0.00026 2.04194 R7 2.04253 -0.00012 -0.00053 0.00102 0.00049 2.04302 R8 2.04237 -0.00031 0.00091 -0.00319 -0.00228 2.04009 R9 2.04215 0.00008 -0.00127 0.00354 0.00227 2.04442 A1 1.99403 0.00024 0.00133 -0.00224 -0.00099 1.99305 A2 2.10159 -0.00011 0.00009 -0.00052 -0.00050 2.10109 A3 2.18739 -0.00013 -0.00131 0.00301 0.00162 2.18901 A4 1.99346 0.00031 0.00196 -0.00405 -0.00210 1.99137 A5 2.18746 -0.00013 -0.00130 0.00285 0.00153 2.18899 A6 2.10215 -0.00018 -0.00059 0.00127 0.00067 2.10282 A7 2.14741 0.00000 -0.00087 0.00178 0.00091 2.14832 A8 2.16118 -0.00006 -0.00121 0.00221 0.00100 2.16218 A9 1.97459 0.00006 0.00208 -0.00400 -0.00193 1.97267 A10 2.14972 -0.00027 -0.00265 0.00612 0.00346 2.15318 A11 2.15931 0.00020 0.00490 -0.01243 -0.00754 2.15177 A12 1.97413 0.00008 -0.00223 0.00633 0.00410 1.97824 D1 0.07961 0.00005 -0.01950 0.06255 0.04306 0.12266 D2 -3.07813 0.00053 -0.00374 0.06765 0.06389 -3.01424 D3 -3.04205 -0.00041 -0.03367 0.04817 0.01451 -3.02753 D4 0.08340 0.00008 -0.01791 0.05327 0.03535 0.11875 D5 -0.00094 -0.00007 0.00138 0.00064 0.00202 0.00108 D6 3.13267 0.00022 0.00835 0.00392 0.01227 -3.13825 D7 3.11957 0.00042 0.01636 0.01583 0.03220 -3.13142 D8 -0.03000 0.00071 0.02333 0.01911 0.04245 0.01244 D9 3.13897 -0.00006 0.00013 0.00409 0.00420 -3.14001 D10 -0.00025 0.00004 -0.00043 0.01003 0.00958 0.00934 D11 -0.01970 0.00046 0.01679 0.00944 0.02624 0.00655 D12 3.12427 0.00056 0.01623 0.01539 0.03163 -3.12729 Item Value Threshold Converged? Maximum Force 0.001060 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.083166 0.001800 NO RMS Displacement 0.030667 0.001200 NO Predicted change in Energy=-5.046730D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.197327 1.160099 -0.185993 2 1 0 -6.550649 1.507137 -0.998738 3 6 0 -6.526625 0.296917 0.787248 4 1 0 -5.444917 0.213315 0.639902 5 6 0 -7.127613 -0.359793 1.783244 6 1 0 -6.594086 -0.987338 2.482618 7 1 0 -8.191766 -0.326963 1.971163 8 6 0 -8.482449 1.519198 -0.145429 9 1 0 -8.945988 2.151553 -0.887541 10 1 0 -9.161948 1.206501 0.636189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095071 0.000000 3 C 1.463599 2.157534 0.000000 4 H 2.156257 2.362575 1.094895 0.000000 5 C 2.488539 3.399667 1.335838 2.113563 0.000000 6 H 3.478056 4.283005 2.127943 2.481484 1.080549 7 H 2.802425 3.857136 2.136253 3.099893 1.081117 8 C 1.334967 2.111903 2.487791 3.398335 3.014294 9 H 2.129076 2.482999 3.478205 4.283381 4.092242 10 H 2.130229 3.095521 2.791969 3.847435 2.812034 6 7 8 9 10 6 H 0.000000 7 H 1.802849 0.000000 8 C 4.093320 2.823609 0.000000 9 H 5.171272 3.857989 1.079570 0.000000 10 H 3.849175 2.252759 1.081861 1.805966 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732215 0.576971 -0.021327 2 1 0 -1.179181 1.573428 -0.101795 3 6 0 0.730684 0.577657 0.023947 4 1 0 1.175298 1.575785 0.093612 5 6 0 1.507065 -0.508590 -0.018015 6 1 0 2.586056 -0.464319 0.019468 7 1 0 1.127818 -1.517728 -0.099426 8 6 0 -1.507014 -0.509437 0.017920 9 1 0 -2.585002 -0.471892 -0.026851 10 1 0 -1.116108 -1.514875 0.099839 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7642120 5.8618885 4.5763516 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 70.7201170758 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000024 -0.000289 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.469230208784E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-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 -0.001040493 0.001111329 -0.003468065 2 1 -0.000100120 0.000333609 -0.000095175 3 6 0.001355954 -0.001717532 0.002831240 4 1 0.000192031 -0.000125971 0.000591515 5 6 0.000093893 -0.000260807 -0.000467560 6 1 0.000052540 0.000070520 -0.000168741 7 1 0.000255688 0.000340766 -0.000017067 8 6 -0.000629696 -0.000337779 0.001295366 9 1 0.000125368 0.000229935 -0.000024086 10 1 -0.000305165 0.000355931 -0.000477428 ------------------------------------------------------------------- Cartesian Forces: Max 0.003468065 RMS 0.001014915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003733679 RMS 0.000746730 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 5 8 7 10 9 12 11 14 13 15 16 17 DE= -1.81D-05 DEPred=-5.05D-05 R= 3.58D-01 Trust test= 3.58D-01 RLast= 1.11D-01 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00239 0.01892 0.02575 0.02635 Eigenvalues --- 0.04599 0.04744 0.12138 0.15802 0.15943 Eigenvalues --- 0.16010 0.16164 0.16510 0.20925 0.22014 Eigenvalues --- 0.35236 0.36546 0.37075 0.37128 0.37228 Eigenvalues --- 0.37230 0.50019 0.70273 0.76952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-2.81982892D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42540 0.20946 0.36515 Iteration 1 RMS(Cart)= 0.01028946 RMS(Int)= 0.00005789 Iteration 2 RMS(Cart)= 0.00010603 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06938 0.00012 -0.00116 0.00116 0.00000 2.06939 R2 2.76580 0.00373 0.00611 -0.00068 0.00544 2.77124 R3 2.52272 0.00087 0.00059 -0.00034 0.00025 2.52297 R4 2.06905 0.00012 -0.00094 0.00104 0.00010 2.06915 R5 2.52437 -0.00074 -0.00001 -0.00104 -0.00105 2.52332 R6 2.04194 -0.00012 -0.00035 0.00019 -0.00016 2.04178 R7 2.04302 -0.00024 -0.00055 0.00019 -0.00036 2.04266 R8 2.04009 0.00010 0.00178 -0.00173 0.00005 2.04014 R9 2.04442 -0.00026 -0.00196 0.00138 -0.00058 2.04385 A1 1.99305 0.00041 0.00125 0.00029 0.00156 1.99461 A2 2.10109 -0.00017 0.00033 -0.00071 -0.00035 2.10074 A3 2.18901 -0.00023 -0.00160 0.00041 -0.00117 2.18784 A4 1.99137 0.00071 0.00221 0.00017 0.00239 1.99376 A5 2.18899 -0.00027 -0.00155 0.00032 -0.00122 2.18777 A6 2.10282 -0.00044 -0.00069 -0.00049 -0.00116 2.10166 A7 2.14832 -0.00006 -0.00097 0.00069 -0.00027 2.14805 A8 2.16218 -0.00017 -0.00119 0.00063 -0.00056 2.16162 A9 1.97267 0.00023 0.00217 -0.00134 0.00084 1.97351 A10 2.15318 -0.00060 -0.00335 0.00029 -0.00306 2.15012 A11 2.15177 0.00093 0.00684 -0.00277 0.00407 2.15584 A12 1.97824 -0.00033 -0.00350 0.00248 -0.00101 1.97722 D1 0.12266 -0.00008 -0.03474 0.05369 0.01895 0.14161 D2 -3.01424 -0.00009 -0.03863 0.05444 0.01581 -2.99843 D3 -3.02753 0.00030 -0.02561 0.05345 0.02784 -2.99970 D4 0.11875 0.00029 -0.02950 0.05420 0.02470 0.14345 D5 0.00108 0.00003 -0.00045 0.00267 0.00222 0.00330 D6 -3.13825 0.00016 -0.00276 0.00418 0.00141 -3.13683 D7 -3.13142 -0.00037 -0.01011 0.00293 -0.00718 -3.13860 D8 0.01244 -0.00024 -0.01242 0.00443 -0.00799 0.00445 D9 -3.14001 -0.00003 -0.00235 -0.00510 -0.00745 3.13572 D10 0.00934 -0.00024 -0.00573 -0.00339 -0.00912 0.00022 D11 0.00655 -0.00004 -0.00647 -0.00431 -0.01078 -0.00423 D12 -3.12729 -0.00025 -0.00985 -0.00259 -0.01244 -3.13973 Item Value Threshold Converged? Maximum Force 0.003734 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.026064 0.001800 NO RMS Displacement 0.010298 0.001200 NO Predicted change in Energy=-2.658399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.199533 1.155024 -0.190733 2 1 0 -6.556159 1.496379 -1.008491 3 6 0 -6.525142 0.297935 0.789650 4 1 0 -5.441023 0.226466 0.653695 5 6 0 -7.127178 -0.363483 1.781143 6 1 0 -6.593668 -0.990383 2.480976 7 1 0 -8.191921 -0.334062 1.965158 8 6 0 -8.482467 1.521522 -0.143368 9 1 0 -8.944585 2.153041 -0.887115 10 1 0 -9.161694 1.218189 0.641746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095071 0.000000 3 C 1.466477 2.161144 0.000000 4 H 2.160471 2.370458 1.094946 0.000000 5 C 2.489858 3.401060 1.335282 2.112415 0.000000 6 H 3.479636 4.285064 2.127214 2.479570 1.080464 7 H 2.801798 3.856010 2.135272 3.098639 1.080927 8 C 1.335098 2.111808 2.489741 3.400421 3.015592 9 H 2.127485 2.480023 3.479464 4.284943 4.093344 10 H 2.132391 3.096689 2.796453 3.850591 2.817653 6 7 8 9 10 6 H 0.000000 7 H 1.803118 0.000000 8 C 4.094436 2.823737 0.000000 9 H 5.172230 3.858451 1.079597 0.000000 10 H 3.854259 2.258619 1.081557 1.805132 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733055 0.577101 -0.027439 2 1 0 -1.180596 1.572662 -0.115449 3 6 0 0.732372 0.577421 0.028053 4 1 0 1.178610 1.573502 0.115242 5 6 0 1.507570 -0.508693 -0.020952 6 1 0 2.586471 -0.465292 0.017683 7 1 0 1.127002 -1.516635 -0.108268 8 6 0 -1.507729 -0.509184 0.021059 9 1 0 -2.585578 -0.469009 -0.025364 10 1 0 -1.120867 -1.515098 0.111830 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7614129 5.8527522 4.5723630 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 70.7035373030 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000007 0.000217 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.468842617921E-01 A.U. after 11 cycles NFock= 10 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 -0.000270471 0.000569983 -0.001518673 2 1 -0.000077759 -0.000021334 0.000029878 3 6 0.000799726 -0.000326948 0.001155594 4 1 -0.000039098 -0.000142650 0.000104563 5 6 -0.000174391 -0.000335537 -0.000139370 6 1 0.000051965 0.000159158 0.000017154 7 1 0.000093877 0.000038581 -0.000116186 8 6 -0.000242582 -0.000428292 0.000891134 9 1 -0.000053541 0.000218188 -0.000102167 10 1 -0.000087725 0.000268853 -0.000321928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518673 RMS 0.000459055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001374731 RMS 0.000298955 Search for a local minimum. Step number 18 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 5 8 7 10 9 12 11 14 13 15 16 17 18 DE= -3.88D-05 DEPred=-2.66D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-02 DXNew= 8.4090D-02 1.5289D-01 Trust test= 1.46D+00 RLast= 5.10D-02 DXMaxT set to 8.41D-02 ITU= 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00389 0.02112 0.02576 0.02669 Eigenvalues --- 0.04679 0.04718 0.11117 0.15920 0.16002 Eigenvalues --- 0.16070 0.16186 0.16584 0.20899 0.22011 Eigenvalues --- 0.34800 0.36553 0.37106 0.37131 0.37228 Eigenvalues --- 0.37230 0.44904 0.72336 0.78156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-1.21591643D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.168D+01 DidBck=F Rises=F En-DIIS coefs: 0.91746 0.00000 0.08254 0.00000 Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.10654867 RMS(Int)= 0.07041838 Iteration 2 RMS(Cart)= 0.10688085 RMS(Int)= 0.00507548 Iteration 3 RMS(Cart)= 0.00775231 RMS(Int)= 0.00003353 Iteration 4 RMS(Cart)= 0.00002674 RMS(Int)= 0.00003067 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06939 -0.00007 -0.00004 0.00597 0.00593 2.07531 R2 2.77124 0.00137 0.00003 0.00658 0.00661 2.77785 R3 2.52297 0.00040 0.00004 0.00056 0.00060 2.52357 R4 2.06915 -0.00004 -0.00004 0.00543 0.00539 2.07454 R5 2.52332 -0.00010 0.00005 -0.00668 -0.00663 2.51669 R6 2.04178 -0.00006 0.00000 0.00057 0.00056 2.04235 R7 2.04266 -0.00011 0.00000 0.00032 0.00031 2.04297 R8 2.04014 0.00022 0.00008 -0.00927 -0.00919 2.03095 R9 2.04385 -0.00025 -0.00006 0.00635 0.00629 2.05014 A1 1.99461 0.00015 -0.00002 0.00474 0.00463 1.99924 A2 2.10074 0.00007 0.00003 -0.00454 -0.00460 2.09614 A3 2.18784 -0.00022 -0.00002 -0.00020 -0.00030 2.18754 A4 1.99376 0.00029 -0.00001 0.00565 0.00564 1.99940 A5 2.18777 -0.00023 -0.00001 -0.00091 -0.00092 2.18685 A6 2.10166 -0.00006 0.00002 -0.00473 -0.00472 2.09694 A7 2.14805 -0.00003 -0.00002 0.00311 0.00307 2.15112 A8 2.16162 -0.00009 -0.00001 0.00217 0.00213 2.16375 A9 1.97351 0.00012 0.00004 -0.00535 -0.00534 1.96817 A10 2.15012 -0.00026 -0.00001 -0.00413 -0.00415 2.14597 A11 2.15584 0.00048 0.00012 -0.00767 -0.00756 2.14828 A12 1.97722 -0.00022 -0.00011 0.01180 0.01169 1.98891 D1 0.14161 0.00001 -0.00211 0.39118 0.38905 0.53065 D2 -2.99843 0.00010 -0.00271 0.38960 0.38685 -2.61158 D3 -2.99970 0.00014 -0.00144 0.41514 0.41373 -2.58596 D4 0.14345 0.00023 -0.00204 0.41355 0.41154 0.55499 D5 0.00330 -0.00002 -0.00014 -0.00910 -0.00928 -0.00598 D6 -3.13683 0.00009 -0.00047 -0.00264 -0.00313 -3.13997 D7 -3.13860 -0.00016 -0.00085 -0.03441 -0.03523 3.10935 D8 0.00445 -0.00005 -0.00117 -0.02794 -0.02909 -0.02463 D9 3.13572 0.00007 0.00011 0.00411 0.00422 3.13994 D10 0.00022 -0.00002 -0.00002 0.01817 0.01815 0.01838 D11 -0.00423 0.00017 -0.00053 0.00242 0.00190 -0.00233 D12 -3.13973 0.00007 -0.00065 0.01649 0.01584 -3.12389 Item Value Threshold Converged? Maximum Force 0.001375 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.531481 0.001800 NO RMS Displacement 0.213361 0.001200 NO Predicted change in Energy=-1.683681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.235803 1.091149 -0.220940 2 1 0 -6.653551 1.235458 -1.140841 3 6 0 -6.535518 0.344930 0.834326 4 1 0 -5.445006 0.471197 0.835483 5 6 0 -7.119497 -0.434736 1.742461 6 1 0 -6.571061 -0.970379 2.504270 7 1 0 -8.184403 -0.615309 1.788590 8 6 0 -8.465594 1.601737 -0.119701 9 1 0 -8.930692 2.166665 -0.906844 10 1 0 -9.082245 1.489916 0.765858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098207 0.000000 3 C 1.469975 2.169851 0.000000 4 H 2.169637 2.439371 1.097798 0.000000 5 C 2.489337 3.364533 1.331774 2.108849 0.000000 6 H 3.481171 4.261379 2.126033 2.476084 1.080763 7 H 2.801795 3.788193 2.133425 3.097290 1.081092 8 C 1.335415 2.111962 2.492975 3.363695 3.070317 9 H 2.121284 2.471290 3.476672 4.249744 4.131166 10 H 2.131228 3.098194 2.793116 3.777849 2.917262 6 7 8 9 10 6 H 0.000000 7 H 1.800318 0.000000 8 C 4.134037 2.938697 0.000000 9 H 5.200443 3.944831 1.074734 0.000000 10 H 3.921884 2.506806 1.084886 1.810770 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727403 0.554785 -0.110382 2 1 0 -1.142974 1.520361 -0.428222 3 6 0 0.726805 0.556742 0.104335 4 1 0 1.137447 1.518643 0.437922 5 6 0 1.532286 -0.488871 -0.073188 6 1 0 2.599412 -0.449856 0.093448 7 1 0 1.197296 -1.458456 -0.414429 8 6 0 -1.534369 -0.492663 0.076680 9 1 0 -2.598621 -0.443367 -0.064712 10 1 0 -1.176469 -1.467285 0.391322 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3421223 5.6580439 4.5634712 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 70.5880401451 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000250 0.001354 -0.000299 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.466803248860E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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 0.000746304 0.000846956 -0.001706893 2 1 -0.000081908 -0.000904010 0.001761714 3 6 0.002248641 0.002725734 -0.001512622 4 1 -0.001385624 0.000572296 -0.001045334 5 6 -0.002545219 -0.002812942 0.001342115 6 1 0.000195702 0.000235797 -0.000057000 7 1 -0.000117648 0.000624632 -0.000211398 8 6 0.002141485 -0.003195440 0.004661723 9 1 -0.001853290 0.001037859 -0.001541103 10 1 0.000651558 0.000869119 -0.001691202 ------------------------------------------------------------------- Cartesian Forces: Max 0.004661723 RMS 0.001736115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002957080 RMS 0.001254242 Search for a local minimum. Step number 19 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -2.04D-04 DEPred=-1.68D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.03D-01 DXNew= 1.4142D-01 2.4093D+00 Trust test= 1.21D+00 RLast= 8.03D-01 DXMaxT set to 1.41D-01 ITU= 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00741 0.02114 0.02572 0.02727 Eigenvalues --- 0.04693 0.04755 0.11131 0.15927 0.16011 Eigenvalues --- 0.16094 0.16204 0.17283 0.21988 0.23300 Eigenvalues --- 0.34739 0.36553 0.37108 0.37170 0.37229 Eigenvalues --- 0.37232 0.59977 0.73359 0.88554 RFO step: Lambda=-2.05553525D-04 EMin= 7.98856927D-05 Quartic linear search produced a step of 0.02505. Iteration 1 RMS(Cart)= 0.10685063 RMS(Int)= 0.02701733 Iteration 2 RMS(Cart)= 0.04342446 RMS(Int)= 0.00071632 Iteration 3 RMS(Cart)= 0.00099069 RMS(Int)= 0.00000700 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07531 -0.00164 0.00015 0.00071 0.00086 2.07617 R2 2.77785 -0.00251 0.00017 0.00052 0.00068 2.77854 R3 2.52357 -0.00125 0.00002 -0.00047 -0.00045 2.52312 R4 2.07454 -0.00131 0.00014 0.00081 0.00095 2.07549 R5 2.51669 0.00296 -0.00017 -0.00098 -0.00115 2.51554 R6 2.04235 -0.00006 0.00001 -0.00001 0.00001 2.04235 R7 2.04297 0.00000 0.00001 -0.00016 -0.00016 2.04281 R8 2.03095 0.00248 -0.00023 -0.00114 -0.00137 2.02959 R9 2.05014 -0.00184 0.00016 0.00032 0.00048 2.05062 A1 1.99924 -0.00005 0.00012 0.00196 0.00208 2.00131 A2 2.09614 0.00223 -0.00012 0.00471 0.00459 2.10073 A3 2.18754 -0.00217 -0.00001 -0.00675 -0.00677 2.18078 A4 1.99940 -0.00041 0.00014 0.00244 0.00256 2.00196 A5 2.18685 -0.00181 -0.00002 -0.00653 -0.00657 2.18027 A6 2.09694 0.00222 -0.00012 0.00409 0.00395 2.10089 A7 2.15112 0.00000 0.00008 0.00140 0.00147 2.15259 A8 2.16375 -0.00056 0.00005 -0.00134 -0.00129 2.16246 A9 1.96817 0.00057 -0.00013 -0.00007 -0.00021 1.96796 A10 2.14597 0.00054 -0.00010 -0.00208 -0.00219 2.14378 A11 2.14828 0.00048 -0.00019 -0.00031 -0.00051 2.14777 A12 1.98891 -0.00101 0.00029 0.00236 0.00265 1.99157 D1 0.53065 0.00016 0.00975 0.25705 0.26681 0.79746 D2 -2.61158 0.00044 0.00969 0.26933 0.27902 -2.33256 D3 -2.58596 -0.00019 0.01037 0.26056 0.27093 -2.31503 D4 0.55499 0.00010 0.01031 0.27284 0.28314 0.83813 D5 -0.00598 0.00019 -0.00023 0.02068 0.02045 0.01447 D6 -3.13997 0.00014 -0.00008 0.02596 0.02588 -3.11408 D7 3.10935 0.00052 -0.00088 0.01694 0.01606 3.12541 D8 -0.02463 0.00047 -0.00073 0.02222 0.02149 -0.00314 D9 3.13994 -0.00004 0.00011 -0.03742 -0.03731 3.10262 D10 0.01838 -0.00046 0.00045 -0.03620 -0.03575 -0.01738 D11 -0.00233 0.00026 0.00005 -0.02450 -0.02445 -0.02679 D12 -3.12389 -0.00017 0.00040 -0.02329 -0.02289 3.13640 Item Value Threshold Converged? Maximum Force 0.002957 0.000450 NO RMS Force 0.001254 0.000300 NO Maximum Displacement 0.411401 0.001800 NO RMS Displacement 0.147849 0.001200 NO Predicted change in Energy=-1.417258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.265455 1.052731 -0.225917 2 1 0 -6.730781 1.052000 -1.185698 3 6 0 -6.554699 0.382522 0.872964 4 1 0 -5.491583 0.644440 0.959260 5 6 0 -7.103540 -0.489701 1.715580 6 1 0 -6.548134 -0.994040 2.493539 7 1 0 -8.143074 -0.784744 1.685568 8 6 0 -8.449888 1.658706 -0.113642 9 1 0 -8.932412 2.151092 -0.937186 10 1 0 -9.003803 1.707620 0.818192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098661 0.000000 3 C 1.470338 2.171934 0.000000 4 H 2.172088 2.510491 1.098301 0.000000 5 C 2.484899 3.306540 1.331165 2.111091 0.000000 6 H 3.478399 4.213837 2.126318 2.480913 1.080765 7 H 2.792903 3.689495 2.132082 3.098468 1.081010 8 C 1.335176 2.114882 2.488731 3.306271 3.126397 9 H 2.119209 2.473245 3.472463 4.207828 4.166020 10 H 2.130938 3.100330 2.785138 3.672322 3.040481 6 7 8 9 10 6 H 0.000000 7 H 1.800127 0.000000 8 C 4.177454 3.049876 0.000000 9 H 5.229389 4.015100 1.074010 0.000000 10 H 4.016972 2.775802 1.085140 1.811937 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717048 0.529917 -0.162335 2 1 0 -1.080815 1.453181 -0.633837 3 6 0 0.717301 0.529961 0.160984 4 1 0 1.078191 1.446236 0.647260 5 6 0 1.558253 -0.467257 -0.104265 6 1 0 2.616040 -0.425950 0.113528 7 1 0 1.264347 -1.394491 -0.575900 8 6 0 -1.561176 -0.469595 0.104344 9 1 0 -2.607469 -0.427463 -0.134390 10 1 0 -1.254278 -1.389670 0.590969 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0352891 5.4661043 4.5721914 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 70.5040558675 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000230 0.003224 0.000322 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.466451051744E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-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 -0.000372213 0.002133274 -0.001616905 2 1 -0.000141631 -0.001332558 0.002190551 3 6 0.002818526 0.002131699 -0.000746266 4 1 -0.001581842 0.000251089 -0.001695535 5 6 -0.002224666 -0.002663628 0.000909658 6 1 0.000046833 0.000815382 0.000341569 7 1 -0.000195234 0.000331388 -0.000588389 8 6 0.003369812 -0.003033365 0.004923179 9 1 -0.002098557 0.001522099 -0.001590384 10 1 0.000378972 -0.000155380 -0.002127478 ------------------------------------------------------------------- Cartesian Forces: Max 0.004923179 RMS 0.001873244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002860135 RMS 0.001377200 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 -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -3.52D-05 DEPred=-1.42D-04 R= 2.49D-01 Trust test= 2.49D-01 RLast= 5.55D-01 DXMaxT set to 1.41D-01 ITU= 0 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00053 0.00915 0.02064 0.02476 0.02672 Eigenvalues --- 0.04645 0.04798 0.07704 0.15644 0.15930 Eigenvalues --- 0.16020 0.16159 0.16492 0.18813 0.22039 Eigenvalues --- 0.33633 0.36527 0.37111 0.37129 0.37228 Eigenvalues --- 0.37233 0.46648 0.71643 0.78912 RFO step: Lambda=-4.14485575D-04 EMin= 5.27383136D-04 Quartic linear search produced a step of -0.39868. Iteration 1 RMS(Cart)= 0.08995255 RMS(Int)= 0.00304725 Iteration 2 RMS(Cart)= 0.00375194 RMS(Int)= 0.00006240 Iteration 3 RMS(Cart)= 0.00000632 RMS(Int)= 0.00006225 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07617 -0.00198 -0.00034 -0.01118 -0.01152 2.06465 R2 2.77854 -0.00227 -0.00027 0.00215 0.00188 2.78041 R3 2.52312 -0.00212 0.00018 -0.00369 -0.00351 2.51960 R4 2.07549 -0.00160 -0.00038 -0.00945 -0.00983 2.06566 R5 2.51554 0.00239 0.00046 0.00869 0.00915 2.52469 R6 2.04235 -0.00011 0.00000 -0.00179 -0.00179 2.04056 R7 2.04281 0.00011 0.00006 -0.00184 -0.00177 2.04104 R8 2.02959 0.00286 0.00055 0.01688 0.01742 2.04701 R9 2.05062 -0.00203 -0.00019 -0.01410 -0.01429 2.03632 A1 2.00131 -0.00051 -0.00083 -0.00149 -0.00238 1.99894 A2 2.10073 0.00260 -0.00183 0.02517 0.02328 2.12401 A3 2.18078 -0.00207 0.00270 -0.02321 -0.02057 2.16020 A4 2.00196 -0.00065 -0.00102 -0.00004 -0.00110 2.00086 A5 2.18027 -0.00206 0.00262 -0.02222 -0.01964 2.16063 A6 2.10089 0.00271 -0.00157 0.02202 0.02040 2.12129 A7 2.15259 0.00002 -0.00059 -0.00282 -0.00352 2.14907 A8 2.16246 -0.00071 0.00051 -0.01101 -0.01060 2.15186 A9 1.96796 0.00070 0.00008 0.01430 0.01427 1.98223 A10 2.14378 0.00098 0.00087 -0.00271 -0.00183 2.14195 A11 2.14777 0.00015 0.00020 0.02308 0.02328 2.17105 A12 1.99157 -0.00112 -0.00106 -0.02035 -0.02141 1.97016 D1 0.79746 0.00019 -0.10637 -0.04150 -0.14789 0.64957 D2 -2.33256 0.00014 -0.11124 -0.01805 -0.12944 -2.46200 D3 -2.31503 -0.00034 -0.10801 -0.06068 -0.16855 -2.48358 D4 0.83813 -0.00039 -0.11288 -0.03722 -0.15009 0.68804 D5 0.01447 -0.00021 -0.00815 0.01748 0.00926 0.02373 D6 -3.11408 -0.00064 -0.01032 0.01500 0.00461 -3.10947 D7 3.12541 0.00030 -0.00640 0.03720 0.03088 -3.12690 D8 -0.00314 -0.00014 -0.00857 0.03472 0.02623 0.02309 D9 3.10262 0.00070 0.01488 -0.01509 -0.00027 3.10235 D10 -0.01738 0.00008 0.01425 -0.04386 -0.02967 -0.04704 D11 -0.02679 0.00068 0.00975 0.00976 0.01957 -0.00722 D12 3.13640 0.00006 0.00913 -0.01901 -0.00983 3.12657 Item Value Threshold Converged? Maximum Force 0.002860 0.000450 NO RMS Force 0.001377 0.000300 NO Maximum Displacement 0.262482 0.001800 NO RMS Displacement 0.089949 0.001200 NO Predicted change in Energy=-2.419627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.233345 1.079445 -0.226369 2 1 0 -6.675137 1.147593 -1.163096 3 6 0 -6.527042 0.376057 0.855850 4 1 0 -5.450129 0.559919 0.892121 5 6 0 -7.123692 -0.453915 1.716123 6 1 0 -6.588891 -0.991867 2.484627 7 1 0 -8.186573 -0.645845 1.714503 8 6 0 -8.450623 1.607678 -0.096221 9 1 0 -8.960614 2.110736 -0.908765 10 1 0 -9.027326 1.590825 0.813889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092564 0.000000 3 C 1.471332 2.166412 0.000000 4 H 2.168129 2.463721 1.093098 0.000000 5 C 2.477195 3.325046 1.336007 2.123124 0.000000 6 H 3.472053 4.229729 2.127899 2.498179 1.079816 7 H 2.766271 3.712335 2.129698 3.101340 1.080072 8 C 1.333317 2.121851 2.474570 3.328301 3.048852 9 H 2.124308 2.493137 3.470627 4.239307 4.103870 10 H 2.135887 3.104467 2.780080 3.723604 2.935781 6 7 8 9 10 6 H 0.000000 7 H 1.807044 0.000000 8 C 4.109070 2.902897 0.000000 9 H 5.173618 3.883222 1.083229 0.000000 10 H 3.925256 2.553559 1.077576 1.800636 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722467 0.557015 -0.132730 2 1 0 -1.107001 1.497887 -0.533467 3 6 0 0.723491 0.554498 0.139331 4 1 0 1.115366 1.497186 0.530019 5 6 0 1.522230 -0.490136 -0.096614 6 1 0 2.588223 -0.468484 0.074242 7 1 0 1.163684 -1.438321 -0.469368 8 6 0 -1.520766 -0.486939 0.092247 9 1 0 -2.581484 -0.470945 -0.126856 10 1 0 -1.193715 -1.423952 0.512024 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0965111 5.7042240 4.6328081 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 70.6660113384 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000677 -0.003134 0.000936 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.465823903510E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-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 0.000219705 -0.000323599 0.002834720 2 1 -0.000199143 -0.000272017 -0.000404368 3 6 -0.000999889 -0.002268395 0.000229917 4 1 -0.000036527 -0.000186902 0.000049300 5 6 0.001960540 0.002881559 -0.000890008 6 1 -0.000186415 0.000135267 0.000268012 7 1 -0.000241144 -0.001095775 -0.000356487 8 6 -0.000828217 0.001987146 -0.004055119 9 1 0.000490134 0.000025329 0.000952596 10 1 -0.000179042 -0.000882612 0.001371437 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055119 RMS 0.001342531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002508095 RMS 0.000813454 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 21 DE= -6.27D-05 DEPred=-2.42D-04 R= 2.59D-01 Trust test= 2.59D-01 RLast= 3.11D-01 DXMaxT set to 1.41D-01 ITU= 0 0 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00044 0.01364 0.02078 0.02629 0.02652 Eigenvalues --- 0.04710 0.04822 0.10217 0.14820 0.15937 Eigenvalues --- 0.16022 0.16151 0.16331 0.19196 0.22073 Eigenvalues --- 0.33422 0.36553 0.37123 0.37225 0.37228 Eigenvalues --- 0.37305 0.45278 0.72635 0.79219 RFO step: Lambda=-1.14717278D-04 EMin= 4.42427968D-04 Quartic linear search produced a step of -0.41882. Iteration 1 RMS(Cart)= 0.07997979 RMS(Int)= 0.00287880 Iteration 2 RMS(Cart)= 0.00374494 RMS(Int)= 0.00002052 Iteration 3 RMS(Cart)= 0.00000537 RMS(Int)= 0.00002028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06465 0.00023 0.00483 -0.00243 0.00240 2.06705 R2 2.78041 -0.00002 -0.00079 0.00183 0.00104 2.78146 R3 2.51960 0.00075 0.00147 -0.00157 -0.00010 2.51950 R4 2.06566 -0.00007 0.00412 -0.00228 0.00184 2.06750 R5 2.52469 -0.00251 -0.00383 0.00008 -0.00376 2.52093 R6 2.04056 0.00003 0.00075 -0.00038 0.00038 2.04093 R7 2.04104 0.00043 0.00074 0.00025 0.00100 2.04203 R8 2.04701 -0.00093 -0.00730 0.00286 -0.00443 2.04257 R9 2.03632 0.00127 0.00599 -0.00174 0.00424 2.04057 A1 1.99894 -0.00065 0.00099 -0.00121 -0.00020 1.99873 A2 2.12401 -0.00102 -0.00975 0.00678 -0.00296 2.12105 A3 2.16020 0.00167 0.00862 -0.00558 0.00304 2.16324 A4 2.00086 -0.00040 0.00046 -0.00094 -0.00048 2.00038 A5 2.16063 0.00114 0.00823 -0.00604 0.00219 2.16282 A6 2.12129 -0.00073 -0.00854 0.00711 -0.00144 2.11985 A7 2.14907 -0.00001 0.00147 0.00010 0.00160 2.15067 A8 2.15186 0.00040 0.00444 -0.00275 0.00171 2.15357 A9 1.98223 -0.00039 -0.00598 0.00265 -0.00330 1.97894 A10 2.14195 0.00089 0.00077 0.00322 0.00399 2.14594 A11 2.17105 -0.00139 -0.00975 -0.00064 -0.01039 2.16067 A12 1.97016 0.00050 0.00897 -0.00258 0.00639 1.97655 D1 0.64957 0.00023 0.06194 0.07795 0.13989 0.78946 D2 -2.46200 -0.00012 0.05421 0.07300 0.12727 -2.33473 D3 -2.48358 0.00037 0.07059 0.07950 0.15004 -2.33354 D4 0.68804 0.00001 0.06286 0.07455 0.13741 0.82545 D5 0.02373 -0.00035 -0.00388 -0.02064 -0.02449 -0.00077 D6 -3.10947 -0.00032 -0.00193 -0.02200 -0.02390 -3.13338 D7 -3.12690 -0.00050 -0.01293 -0.02235 -0.03531 3.12098 D8 0.02309 -0.00046 -0.01099 -0.02370 -0.03472 -0.01163 D9 3.10235 0.00045 0.00011 0.03584 0.03597 3.13832 D10 -0.04704 0.00107 0.01243 0.03595 0.04840 0.00135 D11 -0.00722 0.00006 -0.00820 0.03071 0.02250 0.01528 D12 3.12657 0.00068 0.00412 0.03083 0.03492 -3.12170 Item Value Threshold Converged? Maximum Force 0.002508 0.000450 NO RMS Force 0.000813 0.000300 NO Maximum Displacement 0.232426 0.001800 NO RMS Displacement 0.080311 0.001200 NO Predicted change in Energy=-1.457395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.255473 1.053686 -0.231231 2 1 0 -6.723857 1.047871 -1.187173 3 6 0 -6.541708 0.385020 0.868709 4 1 0 -5.480376 0.639622 0.944530 5 6 0 -7.111471 -0.481476 1.707853 6 1 0 -6.576034 -0.968040 2.509723 7 1 0 -8.151570 -0.768840 1.650334 8 6 0 -8.442767 1.645296 -0.097367 9 1 0 -8.944376 2.148017 -0.912209 10 1 0 -8.995738 1.679470 0.829493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093834 0.000000 3 C 1.471884 2.167764 0.000000 4 H 2.169062 2.501413 1.094073 0.000000 5 C 2.477399 3.297017 1.334019 2.121318 0.000000 6 H 3.473016 4.213405 2.127175 2.496972 1.080015 7 H 2.768551 3.659268 2.129316 3.101161 1.080598 8 C 1.333263 2.121142 2.477019 3.297375 3.091007 9 H 2.124544 2.493317 3.471692 4.209754 4.139867 10 H 2.131962 3.102789 2.774779 3.667735 2.998611 6 7 8 9 10 6 H 0.000000 7 H 1.805697 0.000000 8 C 4.136560 2.994545 0.000000 9 H 5.198891 3.962729 1.080883 0.000000 10 H 3.960738 2.716730 1.079821 1.804356 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718000 0.538659 -0.162174 2 1 0 -1.077305 1.457023 -0.635441 3 6 0 0.717851 0.539702 0.161514 4 1 0 1.077604 1.458181 0.634769 5 6 0 1.542291 -0.474046 -0.107227 6 1 0 2.595214 -0.460076 0.132751 7 1 0 1.224390 -1.387328 -0.589457 8 6 0 -1.541243 -0.474796 0.107581 9 1 0 -2.597491 -0.451025 -0.120640 10 1 0 -1.227813 -1.393892 0.579850 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5949532 5.5648152 4.6217676 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 70.5941030977 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000636 0.002210 -0.000708 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.464706561160E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0035 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 0.000687274 0.000027861 0.000948648 2 1 0.000026793 -0.000115173 0.000224269 3 6 -0.000555572 -0.000983297 -0.000125511 4 1 -0.000446189 0.000363339 -0.000109288 5 6 0.000634600 0.000896050 -0.000423668 6 1 0.000008877 -0.000257948 -0.000144596 7 1 -0.000271962 0.000026955 0.000187107 8 6 0.000091826 0.000320435 -0.001310734 9 1 -0.000204656 -0.000139080 0.000215775 10 1 0.000029008 -0.000139143 0.000537998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310734 RMS 0.000479603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000830416 RMS 0.000321869 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 Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= -1.12D-04 DEPred=-1.46D-04 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 2.3784D-01 8.8189D-01 Trust test= 7.67D-01 RLast= 2.94D-01 DXMaxT set to 2.38D-01 ITU= 1 0 0 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00085 0.01806 0.02123 0.02574 0.02636 Eigenvalues --- 0.04694 0.04823 0.10615 0.13353 0.15940 Eigenvalues --- 0.16010 0.16162 0.16286 0.19434 0.22093 Eigenvalues --- 0.33364 0.36569 0.37051 0.37163 0.37228 Eigenvalues --- 0.37230 0.44053 0.72566 0.79397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-8.93083503D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85319 0.14681 Iteration 1 RMS(Cart)= 0.02166969 RMS(Int)= 0.00021768 Iteration 2 RMS(Cart)= 0.00031123 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06705 -0.00018 -0.00035 0.00044 0.00009 2.06714 R2 2.78146 -0.00079 -0.00015 -0.00258 -0.00274 2.77872 R3 2.51950 0.00004 0.00002 0.00027 0.00029 2.51979 R4 2.06750 -0.00036 -0.00027 -0.00005 -0.00032 2.06718 R5 2.52093 -0.00083 0.00055 -0.00173 -0.00118 2.51975 R6 2.04093 0.00001 -0.00006 0.00029 0.00023 2.04116 R7 2.04203 0.00024 -0.00015 0.00098 0.00083 2.04287 R8 2.04257 -0.00013 0.00065 -0.00148 -0.00083 2.04174 R9 2.04057 0.00044 -0.00062 0.00240 0.00178 2.04234 A1 1.99873 -0.00030 0.00003 -0.00225 -0.00222 1.99651 A2 2.12105 0.00006 0.00043 -0.00191 -0.00148 2.11957 A3 2.16324 0.00024 -0.00045 0.00424 0.00379 2.16703 A4 2.00038 -0.00055 0.00007 -0.00371 -0.00364 1.99674 A5 2.16282 0.00038 -0.00032 0.00435 0.00403 2.16685 A6 2.11985 0.00017 0.00021 -0.00054 -0.00033 2.11952 A7 2.15067 0.00004 -0.00023 0.00063 0.00039 2.15106 A8 2.15357 0.00008 -0.00025 0.00167 0.00142 2.15499 A9 1.97894 -0.00012 0.00048 -0.00231 -0.00183 1.97711 A10 2.14594 0.00058 -0.00059 0.00550 0.00491 2.15085 A11 2.16067 -0.00063 0.00152 -0.00761 -0.00609 2.15458 A12 1.97655 0.00006 -0.00094 0.00212 0.00118 1.97773 D1 0.78946 0.00009 -0.02054 -0.01239 -0.03293 0.75653 D2 -2.33473 -0.00002 -0.01868 -0.01807 -0.03675 -2.37148 D3 -2.33354 -0.00006 -0.02203 -0.01680 -0.03883 -2.37237 D4 0.82545 -0.00017 -0.02017 -0.02248 -0.04265 0.78280 D5 -0.00077 0.00006 0.00360 -0.00050 0.00309 0.00233 D6 -3.13338 -0.00006 0.00351 -0.00129 0.00222 -3.13116 D7 3.12098 0.00021 0.00518 0.00421 0.00939 3.13037 D8 -0.01163 0.00010 0.00510 0.00342 0.00852 -0.00311 D9 3.13832 -0.00019 -0.00528 -0.00414 -0.00942 3.12891 D10 0.00135 -0.00012 -0.00710 0.00055 -0.00656 -0.00520 D11 0.01528 -0.00030 -0.00330 -0.01017 -0.01347 0.00180 D12 -3.12170 -0.00023 -0.00513 -0.00548 -0.01061 -3.13231 Item Value Threshold Converged? Maximum Force 0.000830 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.055304 0.001800 NO RMS Displacement 0.021659 0.001200 NO Predicted change in Energy=-1.801385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.249723 1.061402 -0.228964 2 1 0 -6.708913 1.074153 -1.179722 3 6 0 -6.540131 0.380471 0.864195 4 1 0 -5.474567 0.619175 0.929170 5 6 0 -7.114432 -0.473819 1.711725 6 1 0 -6.576343 -0.974778 2.503053 7 1 0 -8.161554 -0.739574 1.672322 8 6 0 -8.445307 1.637773 -0.101030 9 1 0 -8.948934 2.143122 -0.912411 10 1 0 -9.003466 1.652702 0.824325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093882 0.000000 3 C 1.470437 2.165012 0.000000 4 H 2.165183 2.485567 1.093905 0.000000 5 C 2.478201 3.304714 1.333395 2.120421 0.000000 6 H 3.473238 4.216459 2.126938 2.496338 1.080138 7 H 2.773056 3.678849 2.129927 3.101351 1.081038 8 C 1.333414 2.120450 2.478339 3.305170 3.084823 9 H 2.127096 2.496366 3.473557 4.217234 4.135199 10 H 2.129476 3.100951 2.772757 3.678627 2.979600 6 7 8 9 10 6 H 0.000000 7 H 1.805084 0.000000 8 C 4.135178 2.979442 0.000000 9 H 5.197680 3.951044 1.080443 0.000000 10 H 3.951291 2.674116 1.080762 1.805475 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719066 0.542620 -0.152963 2 1 0 -1.084233 1.468322 -0.607173 3 6 0 0.719150 0.542600 0.153172 4 1 0 1.084707 1.468459 0.606804 5 6 0 1.538936 -0.477379 -0.102828 6 1 0 2.596069 -0.457301 0.117995 7 1 0 1.214912 -1.403155 -0.557353 8 6 0 -1.539032 -0.477318 0.102720 9 1 0 -2.596181 -0.457309 -0.119523 10 1 0 -1.215201 -1.402151 0.558643 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5351187 5.5904662 4.6175896 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 70.6101931572 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000259 -0.000488 -0.000016 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.464526935111E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0035 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 -0.000077896 0.000058755 -0.000274304 2 1 0.000024485 -0.000024259 0.000044649 3 6 0.000204881 -0.000053992 0.000174940 4 1 -0.000046144 0.000021273 -0.000053074 5 6 0.000001703 -0.000010014 0.000060080 6 1 -0.000008475 -0.000012745 -0.000002474 7 1 -0.000044753 -0.000012025 -0.000011151 8 6 0.000033766 0.000081198 -0.000208998 9 1 0.000057553 -0.000044675 0.000145969 10 1 -0.000145119 -0.000003516 0.000124362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274304 RMS 0.000098256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208130 RMS 0.000065365 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 19 20 21 22 23 DE= -1.80D-05 DEPred=-1.80D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 8.06D-02 DXNew= 4.0000D-01 2.4179D-01 Trust test= 9.97D-01 RLast= 8.06D-02 DXMaxT set to 2.42D-01 ITU= 1 1 0 0 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00085 0.01852 0.02091 0.02602 0.02644 Eigenvalues --- 0.04677 0.04834 0.10937 0.12759 0.15962 Eigenvalues --- 0.16017 0.16121 0.16286 0.19448 0.22087 Eigenvalues --- 0.33494 0.36116 0.36757 0.37138 0.37227 Eigenvalues --- 0.37234 0.45269 0.73511 0.79341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-2.57631688D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99284 0.00422 0.00295 Iteration 1 RMS(Cart)= 0.00364173 RMS(Int)= 0.00000571 Iteration 2 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06714 -0.00003 -0.00001 -0.00012 -0.00013 2.06701 R2 2.77872 0.00021 0.00002 0.00041 0.00043 2.77915 R3 2.51979 0.00007 0.00000 0.00006 0.00006 2.51985 R4 2.06718 -0.00004 0.00000 -0.00017 -0.00017 2.06701 R5 2.51975 0.00007 0.00002 0.00009 0.00011 2.51986 R6 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R7 2.04287 0.00005 -0.00001 0.00013 0.00012 2.04299 R8 2.04174 -0.00016 0.00002 -0.00039 -0.00037 2.04137 R9 2.04234 0.00018 -0.00003 0.00047 0.00044 2.04279 A1 1.99651 -0.00003 0.00002 -0.00025 -0.00024 1.99627 A2 2.11957 0.00007 0.00002 0.00026 0.00028 2.11985 A3 2.16703 -0.00003 -0.00004 -0.00001 -0.00005 2.16698 A4 1.99674 -0.00005 0.00003 -0.00043 -0.00040 1.99634 A5 2.16685 -0.00002 -0.00004 0.00011 0.00008 2.16692 A6 2.11952 0.00007 0.00001 0.00032 0.00033 2.11985 A7 2.15106 0.00002 -0.00001 0.00009 0.00009 2.15115 A8 2.15499 -0.00002 -0.00002 -0.00005 -0.00006 2.15493 A9 1.97711 0.00000 0.00002 -0.00005 -0.00003 1.97708 A10 2.15085 0.00001 -0.00005 0.00016 0.00011 2.15097 A11 2.15458 0.00004 0.00007 0.00021 0.00029 2.15487 A12 1.97773 -0.00006 -0.00003 -0.00037 -0.00040 1.97733 D1 0.75653 -0.00002 -0.00018 -0.00648 -0.00666 0.74987 D2 -2.37148 -0.00002 -0.00011 -0.00674 -0.00686 -2.37834 D3 -2.37237 0.00000 -0.00016 -0.00584 -0.00600 -2.37837 D4 0.78280 0.00000 -0.00010 -0.00610 -0.00620 0.77660 D5 0.00233 -0.00001 0.00005 -0.00071 -0.00066 0.00166 D6 -3.13116 -0.00002 0.00005 -0.00110 -0.00104 -3.13220 D7 3.13037 -0.00003 0.00004 -0.00141 -0.00137 3.12900 D8 -0.00311 -0.00004 0.00004 -0.00179 -0.00175 -0.00486 D9 3.12891 -0.00001 -0.00004 0.00021 0.00017 3.12908 D10 -0.00520 0.00000 -0.00010 0.00068 0.00059 -0.00462 D11 0.00180 -0.00001 0.00003 -0.00006 -0.00003 0.00177 D12 -3.13231 0.00001 -0.00003 0.00041 0.00038 -3.13192 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.010628 0.001800 NO RMS Displacement 0.003642 0.001200 NO Predicted change in Energy=-3.589266D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.249029 1.062103 -0.229193 2 1 0 -6.706751 1.078317 -1.178985 3 6 0 -6.539499 0.379602 0.863330 4 1 0 -5.473256 0.615446 0.926026 5 6 0 -7.114871 -0.472394 1.712535 6 1 0 -6.576974 -0.974374 2.503341 7 1 0 -8.162827 -0.735361 1.674849 8 6 0 -8.445654 1.636366 -0.101172 9 1 0 -8.948652 2.143844 -0.911350 10 1 0 -9.005856 1.647078 0.823281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093816 0.000000 3 C 1.470663 2.165000 0.000000 4 H 2.165042 2.483310 1.093813 0.000000 5 C 2.478505 3.306380 1.333454 2.120588 0.000000 6 H 3.473564 4.217808 2.127039 2.496727 1.080135 7 H 2.773316 3.681569 2.130000 3.101485 1.081103 8 C 1.333446 2.120586 2.478538 3.306443 3.083405 9 H 2.127021 2.496617 3.473623 4.217858 4.134275 10 H 2.129868 3.101361 2.773268 3.681587 2.976366 6 7 8 9 10 6 H 0.000000 7 H 1.805119 0.000000 8 C 4.134177 2.976463 0.000000 9 H 5.196947 3.949148 1.080245 0.000000 10 H 3.948934 2.666811 1.080997 1.805269 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719459 0.543303 -0.151950 2 1 0 -1.085819 1.470353 -0.602273 3 6 0 0.719463 0.543350 0.151948 4 1 0 1.085847 1.470434 0.602175 5 6 0 1.538317 -0.477946 -0.102081 6 1 0 2.595783 -0.457902 0.117137 7 1 0 1.213088 -1.404819 -0.553651 8 6 0 -1.538319 -0.477968 0.102124 9 1 0 -2.595881 -0.457721 -0.117151 10 1 0 -1.213031 -1.404783 0.553518 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5132738 5.5952712 4.6170153 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 70.6108486484 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 -0.000095 -0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.464522867888E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0035 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 -0.000023685 0.000021623 -0.000078056 2 1 0.000007140 -0.000002364 0.000018614 3 6 0.000037044 -0.000033113 0.000075520 4 1 -0.000015408 0.000007380 -0.000014574 5 6 0.000021090 0.000002713 -0.000006960 6 1 -0.000006220 -0.000000697 -0.000003584 7 1 -0.000013322 0.000002532 -0.000001489 8 6 0.000019761 0.000011740 -0.000093418 9 1 0.000012141 -0.000021173 0.000055556 10 1 -0.000038543 0.000011357 0.000048391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093418 RMS 0.000033582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061469 RMS 0.000020476 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 19 20 21 22 23 24 DE= -4.07D-07 DEPred=-3.59D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.32D-02 DXMaxT set to 2.42D-01 ITU= 0 1 1 0 0 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00095 0.01917 0.02132 0.02597 0.02647 Eigenvalues --- 0.04712 0.04826 0.10881 0.11072 0.15926 Eigenvalues --- 0.16005 0.16093 0.16299 0.19470 0.22058 Eigenvalues --- 0.30781 0.34644 0.36763 0.37136 0.37226 Eigenvalues --- 0.37236 0.43766 0.73645 0.79089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-2.82378581D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15470 -0.15369 -0.00089 -0.00013 Iteration 1 RMS(Cart)= 0.00051867 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06701 -0.00001 -0.00002 -0.00006 -0.00008 2.06693 R2 2.77915 0.00006 0.00006 0.00014 0.00021 2.77936 R3 2.51985 0.00001 0.00001 -0.00004 -0.00003 2.51982 R4 2.06701 -0.00001 -0.00003 -0.00006 -0.00009 2.06692 R5 2.51986 -0.00001 0.00002 -0.00006 -0.00004 2.51982 R6 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04114 R7 2.04299 0.00001 0.00002 0.00004 0.00006 2.04305 R8 2.04137 -0.00006 -0.00006 -0.00012 -0.00018 2.04118 R9 2.04279 0.00006 0.00007 0.00015 0.00022 2.04300 A1 1.99627 -0.00001 -0.00004 -0.00008 -0.00012 1.99616 A2 2.11985 0.00002 0.00004 0.00022 0.00026 2.12011 A3 2.16698 -0.00002 0.00000 -0.00015 -0.00015 2.16683 A4 1.99634 -0.00001 -0.00007 -0.00013 -0.00019 1.99615 A5 2.16692 -0.00001 0.00002 -0.00011 -0.00009 2.16683 A6 2.11985 0.00002 0.00005 0.00023 0.00028 2.12013 A7 2.15115 0.00001 0.00001 0.00007 0.00009 2.15124 A8 2.15493 -0.00001 -0.00001 -0.00008 -0.00008 2.15485 A9 1.97708 0.00000 -0.00001 0.00000 -0.00001 1.97708 A10 2.15097 0.00002 0.00002 0.00019 0.00021 2.15118 A11 2.15487 0.00000 0.00004 -0.00005 -0.00001 2.15486 A12 1.97733 -0.00002 -0.00006 -0.00014 -0.00020 1.97713 D1 0.74987 0.00000 -0.00105 0.00190 0.00085 0.75073 D2 -2.37834 0.00000 -0.00108 0.00201 0.00093 -2.37741 D3 -2.37837 0.00000 -0.00095 0.00192 0.00097 -2.37740 D4 0.77660 0.00000 -0.00098 0.00203 0.00105 0.77765 D5 0.00166 0.00000 -0.00010 0.00013 0.00003 0.00169 D6 -3.13220 0.00001 -0.00016 0.00026 0.00010 -3.13210 D7 3.12900 0.00000 -0.00021 0.00010 -0.00010 3.12890 D8 -0.00486 0.00000 -0.00027 0.00023 -0.00003 -0.00489 D9 3.12908 0.00000 0.00002 -0.00019 -0.00017 3.12891 D10 -0.00462 0.00000 0.00009 -0.00027 -0.00018 -0.00480 D11 0.00177 0.00000 -0.00002 -0.00007 -0.00009 0.00169 D12 -3.13192 0.00000 0.00005 -0.00015 -0.00009 -3.13202 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001419 0.001800 YES RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-3.614559D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4707 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3335 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0811 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0802 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.081 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 114.378 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4585 -DE/DX = 0.0 ! ! A3 A(3,1,8) 124.1589 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3817 -DE/DX = 0.0 ! ! A5 A(1,3,5) 124.1555 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.4583 -DE/DX = 0.0 ! ! A7 A(3,5,6) 123.2518 -DE/DX = 0.0 ! ! A8 A(3,5,7) 123.4684 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2785 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.2413 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.4648 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2926 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 42.9645 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -136.2688 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -136.2706 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 44.496 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 0.0954 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -179.4619 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 179.2787 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -0.2786 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 179.283 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -0.2645 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 0.1016 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) -179.4459 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.249029 1.062103 -0.229193 2 1 0 -6.706751 1.078317 -1.178985 3 6 0 -6.539499 0.379602 0.863330 4 1 0 -5.473256 0.615446 0.926026 5 6 0 -7.114871 -0.472394 1.712535 6 1 0 -6.576974 -0.974374 2.503341 7 1 0 -8.162827 -0.735361 1.674849 8 6 0 -8.445654 1.636366 -0.101172 9 1 0 -8.948652 2.143844 -0.911350 10 1 0 -9.005856 1.647078 0.823281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093816 0.000000 3 C 1.470663 2.165000 0.000000 4 H 2.165042 2.483310 1.093813 0.000000 5 C 2.478505 3.306380 1.333454 2.120588 0.000000 6 H 3.473564 4.217808 2.127039 2.496727 1.080135 7 H 2.773316 3.681569 2.130000 3.101485 1.081103 8 C 1.333446 2.120586 2.478538 3.306443 3.083405 9 H 2.127021 2.496617 3.473623 4.217858 4.134275 10 H 2.129868 3.101361 2.773268 3.681587 2.976366 6 7 8 9 10 6 H 0.000000 7 H 1.805119 0.000000 8 C 4.134177 2.976463 0.000000 9 H 5.196947 3.949148 1.080245 0.000000 10 H 3.948934 2.666811 1.080997 1.805269 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719459 0.543303 -0.151950 2 1 0 -1.085819 1.470353 -0.602273 3 6 0 0.719463 0.543350 0.151948 4 1 0 1.085847 1.470434 0.602175 5 6 0 1.538317 -0.477946 -0.102081 6 1 0 2.595783 -0.457902 0.117137 7 1 0 1.213088 -1.404819 -0.553651 8 6 0 -1.538319 -0.477968 0.102124 9 1 0 -2.595881 -0.457721 -0.117151 10 1 0 -1.213031 -1.404783 0.553518 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5132738 5.5952712 4.6170153 ********************************************************************** 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 -- -1.03431 -0.94201 -0.80284 -0.68309 -0.61425 Alpha occ. eigenvalues -- -0.54483 -0.53666 -0.47182 -0.43501 -0.41338 Alpha occ. eigenvalues -- -0.35897 Alpha virt. eigenvalues -- 0.01940 0.06363 0.16001 0.19572 0.21085 Alpha virt. eigenvalues -- 0.21447 0.21752 0.23286 0.23333 0.23590 Alpha virt. eigenvalues -- 0.24264 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112748 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858780 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112724 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858776 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331100 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851170 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846230 0.000000 0.000000 0.000000 8 C 0.000000 4.331080 0.000000 0.000000 9 H 0.000000 0.000000 0.851156 0.000000 10 H 0.000000 0.000000 0.000000 0.846236 Mulliken charges: 1 1 C -0.112748 2 H 0.141220 3 C -0.112724 4 H 0.141224 5 C -0.331100 6 H 0.148830 7 H 0.153770 8 C -0.331080 9 H 0.148844 10 H 0.153764 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028472 3 C 0.028500 5 C -0.028500 8 C -0.028472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1429 Z= -0.0003 Tot= 0.1429 N-N= 7.061084864842D+01 E-N=-1.143421105709D+02 KE=-1.311232532167D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C4H6|JDN15|05-Mar-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-7.2490293727,1.062103229,-0.2291934757|H,-6.706750761 8,1.0783168581,-1.1789847591|C,-6.5394987474,0.3796022966,0.8633302577 |H,-5.4732559663,0.6154463696,0.9260257461|C,-7.1148710871,-0.47239396 26,1.712534763|H,-6.5769742713,-0.9743741174,2.5033414226|H,-8.1628269 42,-0.7353610271,1.6748491677|C,-8.4456543945,1.6363660701,-0.10117234 66|H,-8.9486523636,2.1438436786,-0.9113503857|H,-9.0058558232,1.647077 6251,0.82328123||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMSD= 4.211e-009|RMSF=3.358e-005|Dipole=0.0487428,0.0075811,-0.0269813|PG=C0 1 [X(C4H6)]||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 1 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 11:36:24 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/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=3900000,70=2,71=2,75=-5,116=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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-7.2490293727,1.062103229,-0.2291934757 H,0,-6.7067507618,1.0783168581,-1.1789847591 C,0,-6.5394987474,0.3796022966,0.8633302577 H,0,-5.4732559663,0.6154463696,0.9260257461 C,0,-7.1148710871,-0.4723939626,1.712534763 H,0,-6.5769742713,-0.9743741174,2.5033414226 H,0,-8.162826942,-0.7353610271,1.6748491677 C,0,-8.4456543945,1.6363660701,-0.1011723466 H,0,-8.9486523636,2.1438436786,-0.9113503857 H,0,-9.0058558232,1.6470776251,0.82328123 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4707 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3335 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0811 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0802 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.081 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.378 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4585 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 124.1589 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.3817 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 124.1555 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 121.4583 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 123.2518 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 123.4684 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.2785 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 123.2413 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 123.4648 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2926 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 42.9645 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -136.2688 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) -136.2706 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) 44.496 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 0.0954 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -179.4619 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) 179.2787 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) -0.2786 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 179.283 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) -0.2645 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 0.1016 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) -179.4459 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 -7.249029 1.062103 -0.229193 2 1 0 -6.706751 1.078317 -1.178985 3 6 0 -6.539499 0.379602 0.863330 4 1 0 -5.473256 0.615446 0.926026 5 6 0 -7.114871 -0.472394 1.712535 6 1 0 -6.576974 -0.974374 2.503341 7 1 0 -8.162827 -0.735361 1.674849 8 6 0 -8.445654 1.636366 -0.101172 9 1 0 -8.948652 2.143844 -0.911350 10 1 0 -9.005856 1.647078 0.823281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093816 0.000000 3 C 1.470663 2.165000 0.000000 4 H 2.165042 2.483310 1.093813 0.000000 5 C 2.478505 3.306380 1.333454 2.120588 0.000000 6 H 3.473564 4.217808 2.127039 2.496727 1.080135 7 H 2.773316 3.681569 2.130000 3.101485 1.081103 8 C 1.333446 2.120586 2.478538 3.306443 3.083405 9 H 2.127021 2.496617 3.473623 4.217858 4.134275 10 H 2.129868 3.101361 2.773268 3.681587 2.976366 6 7 8 9 10 6 H 0.000000 7 H 1.805119 0.000000 8 C 4.134177 2.976463 0.000000 9 H 5.196947 3.949148 1.080245 0.000000 10 H 3.948934 2.666811 1.080997 1.805269 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719459 0.543303 -0.151950 2 1 0 -1.085819 1.470353 -0.602273 3 6 0 0.719463 0.543350 0.151948 4 1 0 1.085847 1.470434 0.602175 5 6 0 1.538317 -0.477946 -0.102081 6 1 0 2.595783 -0.457902 0.117137 7 1 0 1.213088 -1.404819 -0.553651 8 6 0 -1.538319 -0.477968 0.102124 9 1 0 -2.595881 -0.457721 -0.117151 10 1 0 -1.213031 -1.404783 0.553518 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5132738 5.5952712 4.6170153 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 70.6108486484 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene.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=887893. 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(RPM6) = 0.464522867890E-01 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -V/T= 1.0035 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=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.16D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.51D-04 Max=3.59D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.88D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 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 -- -1.03431 -0.94201 -0.80284 -0.68309 -0.61425 Alpha occ. eigenvalues -- -0.54483 -0.53666 -0.47182 -0.43501 -0.41338 Alpha occ. eigenvalues -- -0.35897 Alpha virt. eigenvalues -- 0.01940 0.06363 0.16001 0.19572 0.21085 Alpha virt. eigenvalues -- 0.21447 0.21752 0.23286 0.23333 0.23590 Alpha virt. eigenvalues -- 0.24264 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112748 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858780 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112724 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858776 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331100 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851170 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846230 0.000000 0.000000 0.000000 8 C 0.000000 4.331080 0.000000 0.000000 9 H 0.000000 0.000000 0.851156 0.000000 10 H 0.000000 0.000000 0.000000 0.846236 Mulliken charges: 1 1 C -0.112748 2 H 0.141220 3 C -0.112724 4 H 0.141224 5 C -0.331100 6 H 0.148830 7 H 0.153770 8 C -0.331080 9 H 0.148844 10 H 0.153764 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028472 3 C 0.028500 5 C -0.028500 8 C -0.028472 APT charges: 1 1 C -0.085428 2 H 0.149124 3 C -0.085409 4 H 0.149132 5 C -0.427393 6 H 0.195535 7 H 0.168127 8 C -0.427362 9 H 0.195535 10 H 0.168122 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063696 3 C 0.063724 5 C -0.063731 8 C -0.063706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1429 Z= -0.0003 Tot= 0.1429 N-N= 7.061084864842D+01 E-N=-1.143421105706D+02 KE=-1.311232532179D+01 Exact polarizability: 50.224 -0.001 36.613 -3.198 0.000 11.212 Approx polarizability: 30.378 0.000 29.177 -1.591 0.000 7.178 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 --- -5.7489 -2.9426 -0.5004 0.0993 0.2639 1.2406 Low frequencies --- 77.6832 281.9222 431.5136 Diagonal vibrational polarizability: 1.8271884 3.0030730 5.6196004 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 -- 77.6810 281.9222 431.5136 Red. masses -- 1.6793 2.2367 1.3832 Frc consts -- 0.0060 0.1047 0.1517 IR Inten -- 0.2004 0.7296 7.4070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.11 -0.02 -0.08 0.08 0.05 -0.07 0.07 2 1 -0.15 0.17 0.44 0.03 0.04 0.24 0.12 -0.16 -0.20 3 6 0.02 0.06 -0.11 0.02 -0.08 -0.08 0.05 0.07 0.07 4 1 0.15 0.17 -0.44 -0.03 0.04 -0.24 0.12 0.16 -0.20 5 6 -0.07 -0.06 0.08 0.20 0.05 0.02 -0.04 0.02 -0.04 6 1 -0.04 -0.05 -0.07 0.22 0.35 -0.07 0.04 0.02 -0.49 7 1 -0.17 -0.17 0.39 0.38 -0.11 0.22 -0.27 -0.06 0.29 8 6 0.07 -0.06 -0.08 -0.20 0.05 -0.02 -0.04 -0.02 -0.04 9 1 0.04 -0.05 0.07 -0.22 0.35 0.07 0.04 -0.02 -0.49 10 1 0.17 -0.17 -0.39 -0.38 -0.11 -0.22 -0.27 0.06 0.29 4 5 6 A A A Frequencies -- 601.6318 675.2874 915.4908 Red. masses -- 1.7113 1.3262 1.5074 Frc consts -- 0.3650 0.3563 0.7444 IR Inten -- 1.8324 0.5658 4.9949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.02 0.03 -0.02 -0.11 0.08 -0.01 0.02 2 1 0.02 0.12 -0.07 0.08 0.01 -0.08 -0.02 -0.06 -0.03 3 6 -0.09 -0.14 0.02 -0.03 -0.02 0.11 -0.08 -0.01 -0.02 4 1 0.02 -0.12 -0.07 -0.08 0.01 0.08 0.02 -0.06 0.03 5 6 0.05 -0.03 -0.02 -0.02 0.02 0.00 -0.12 -0.01 -0.03 6 1 0.11 0.38 -0.29 0.08 0.17 -0.52 -0.14 0.52 0.16 7 1 0.27 -0.24 0.28 -0.15 -0.12 0.36 0.36 -0.16 0.02 8 6 0.05 0.03 -0.02 0.02 0.02 0.01 0.12 -0.01 0.03 9 1 0.11 -0.38 -0.29 -0.08 0.17 0.52 0.14 0.52 -0.16 10 1 0.27 0.24 0.28 0.15 -0.12 -0.36 -0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.3999 973.0557 1038.7369 Red. masses -- 1.1658 1.3852 1.5460 Frc consts -- 0.6010 0.7728 0.9828 IR Inten -- 29.1168 4.7900 38.8444 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.07 0.05 -0.05 -0.11 0.07 -0.08 0.00 2 1 -0.20 0.19 0.54 -0.05 0.26 0.60 0.19 0.08 0.20 3 6 0.01 0.02 -0.07 -0.05 -0.05 0.11 0.07 0.08 0.00 4 1 -0.20 -0.19 0.54 0.05 0.26 -0.60 0.19 -0.08 0.20 5 6 0.01 0.00 0.03 -0.01 0.02 -0.02 -0.10 -0.03 -0.04 6 1 0.06 -0.03 -0.23 -0.03 -0.02 0.08 -0.12 0.42 0.20 7 1 -0.15 -0.05 0.22 0.00 0.10 -0.20 0.34 -0.20 0.09 8 6 0.01 0.00 0.03 0.01 0.02 0.02 -0.10 0.03 -0.04 9 1 0.06 0.03 -0.23 0.03 -0.02 -0.08 -0.12 -0.42 0.20 10 1 -0.15 0.05 0.22 0.00 0.10 0.20 0.34 0.20 0.09 10 11 12 A A A Frequencies -- 1045.1293 1046.8359 1136.9442 Red. masses -- 1.3425 1.3383 1.6112 Frc consts -- 0.8640 0.8641 1.2271 IR Inten -- 18.0265 134.6956 0.0663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 0.02 0.03 0.11 -0.06 0.09 2 1 -0.02 0.00 0.02 -0.02 0.02 0.04 0.61 0.11 0.00 3 6 0.00 0.01 -0.03 -0.01 -0.02 0.03 -0.11 -0.06 -0.09 4 1 0.02 0.00 -0.02 -0.02 -0.02 0.04 -0.61 0.11 0.00 5 6 -0.02 -0.04 0.11 0.03 0.05 -0.10 -0.02 0.05 0.02 6 1 0.09 0.18 -0.43 -0.08 -0.21 0.42 -0.04 -0.04 0.01 7 1 0.09 0.19 -0.46 -0.13 -0.18 0.46 -0.27 0.12 0.00 8 6 0.02 -0.04 -0.11 0.03 -0.05 -0.10 0.02 0.05 -0.02 9 1 -0.09 0.18 0.44 -0.07 0.21 0.41 0.04 -0.03 -0.01 10 1 -0.09 0.20 0.46 -0.13 0.17 0.46 0.27 0.12 0.00 13 14 15 A A A Frequencies -- 1259.4526 1286.0906 1328.6603 Red. masses -- 1.1424 1.3848 1.0875 Frc consts -- 1.0677 1.3496 1.1311 IR Inten -- 0.3140 0.2035 10.9051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 -0.03 -0.03 0.00 2 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 3 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 4 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 5 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 6 1 0.00 0.05 0.02 0.01 -0.08 -0.04 0.03 -0.46 -0.18 7 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 8 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 9 1 0.00 -0.05 0.02 -0.01 -0.08 0.04 0.03 0.46 -0.18 10 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.14 0.04 16 17 18 A A A Frequencies -- 1350.6124 1778.3561 1789.4574 Red. masses -- 1.2737 8.4045 9.0964 Frc consts -- 1.3689 15.6602 17.1618 IR Inten -- 24.5017 2.3234 0.9327 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.02 0.27 0.33 -0.07 0.38 0.29 -0.05 2 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 3 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 4 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 5 6 -0.03 0.06 0.02 -0.24 0.30 0.07 0.24 -0.29 -0.07 6 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 7 1 0.42 -0.12 0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 8 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 9 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 10 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 0.11 -0.18 0.08 19 20 21 A A A Frequencies -- 2721.5694 2723.6101 2746.4771 Red. masses -- 1.0802 1.0832 1.0829 Frc consts -- 4.7142 4.7343 4.8128 IR Inten -- 34.4648 0.0375 74.1399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.02 -0.01 -0.02 0.04 -0.02 2 1 0.13 -0.33 0.16 0.12 -0.30 0.14 0.19 -0.50 0.24 3 6 -0.01 -0.02 -0.01 0.00 0.02 0.01 -0.02 -0.04 -0.02 4 1 0.13 0.33 0.16 -0.12 -0.29 -0.14 0.19 0.50 0.24 5 6 0.04 0.03 0.02 -0.04 -0.03 -0.02 -0.03 -0.02 -0.01 6 1 -0.39 0.02 -0.07 0.42 -0.02 0.08 0.30 -0.01 0.05 7 1 -0.11 -0.39 -0.18 0.11 0.38 0.18 0.05 0.21 0.10 8 6 0.04 -0.03 0.02 0.04 -0.03 0.02 -0.03 0.02 -0.01 9 1 -0.38 -0.02 -0.07 -0.43 -0.02 -0.08 0.30 0.01 0.05 10 1 -0.10 0.38 -0.18 -0.11 0.39 -0.18 0.05 -0.21 0.10 22 23 24 A A A Frequencies -- 2752.5498 2784.5551 2790.5986 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 127.8427 140.2398 75.3099 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.20 0.52 -0.25 -0.01 0.04 -0.02 0.00 0.02 -0.01 3 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.20 0.53 0.25 -0.01 -0.04 -0.02 0.00 0.02 0.01 5 6 -0.03 -0.02 -0.01 -0.03 0.04 0.01 0.03 -0.04 -0.01 6 1 0.24 -0.01 0.05 0.49 0.01 0.10 -0.49 -0.01 -0.10 7 1 0.05 0.20 0.09 -0.15 -0.42 -0.21 0.15 0.43 0.21 8 6 0.03 -0.02 0.01 -0.03 -0.04 0.01 -0.03 -0.04 0.01 9 1 -0.25 -0.01 -0.05 0.49 -0.01 0.10 0.48 -0.01 0.10 10 1 -0.05 0.20 -0.09 -0.15 0.43 -0.21 -0.15 0.43 -0.21 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 -- 83.88966 322.54759 390.88915 X 0.99998 -0.00001 0.00661 Y 0.00001 1.00000 0.00001 Z -0.00661 -0.00001 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03247 0.26853 0.22158 Rotational constants (GHZ): 21.51327 5.59527 4.61702 Zero-point vibrational energy 206186.1 (Joules/Mol) 49.27965 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.77 405.62 620.85 865.61 971.59 (Kelvin) 1317.19 1345.83 1400.01 1494.51 1503.71 1506.16 1635.81 1812.07 1850.40 1911.64 1943.23 2558.65 2574.63 3915.73 3918.66 3951.56 3960.30 4006.35 4015.04 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083449 Thermal correction to Enthalpy= 0.084393 Thermal correction to Gibbs Free Energy= 0.051312 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129902 Sum of electronic and thermal Enthalpies= 0.130846 Sum of electronic and thermal Free Energies= 0.097764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.167 69.626 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.588 10.206 7.869 Vibration 1 0.599 1.964 3.949 Vibration 2 0.681 1.707 1.522 Vibration 3 0.793 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.250172D-23 -23.601762 -54.345066 Total V=0 0.331460D+13 12.520431 28.829357 Vib (Bot) 0.435112D-35 -35.361398 -81.422629 Vib (Bot) 1 0.265208D+01 0.423587 0.975346 Vib (Bot) 2 0.681274D+00 -0.166678 -0.383790 Vib (Bot) 3 0.403308D+00 -0.394363 -0.908055 Vib (Bot) 4 0.247775D+00 -0.605943 -1.395236 Vib (V=0) 0.576493D+01 0.760794 1.751794 Vib (V=0) 1 0.319881D+01 0.504988 1.162778 Vib (V=0) 2 0.134506D+01 0.128743 0.296442 Vib (V=0) 3 0.114238D+01 0.057812 0.133117 Vib (V=0) 4 0.105803D+01 0.024496 0.056404 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368150D+05 4.566024 10.513660 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023684 0.000021624 -0.000078056 2 1 0.000007140 -0.000002364 0.000018614 3 6 0.000037044 -0.000033113 0.000075520 4 1 -0.000015408 0.000007381 -0.000014574 5 6 0.000021090 0.000002714 -0.000006959 6 1 -0.000006220 -0.000000697 -0.000003584 7 1 -0.000013322 0.000002532 -0.000001489 8 6 0.000019761 0.000011740 -0.000093418 9 1 0.000012141 -0.000021173 0.000055556 10 1 -0.000038543 0.000011357 0.000048391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093418 RMS 0.000033582 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061469 RMS 0.000020476 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 --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04744 0.08558 0.08610 0.10481 Eigenvalues --- 0.10542 0.10954 0.11247 0.13355 0.14020 Eigenvalues --- 0.26894 0.26927 0.27509 0.27646 0.28095 Eigenvalues --- 0.28164 0.42706 0.77712 0.78876 Angle between quadratic step and forces= 74.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068776 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06701 -0.00001 0.00000 -0.00009 -0.00009 2.06692 R2 2.77915 0.00006 0.00000 0.00023 0.00023 2.77938 R3 2.51985 0.00001 0.00000 -0.00003 -0.00003 2.51982 R4 2.06701 -0.00001 0.00000 -0.00008 -0.00008 2.06692 R5 2.51986 -0.00001 0.00000 -0.00005 -0.00005 2.51982 R6 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R7 2.04299 0.00001 0.00000 0.00006 0.00006 2.04305 R8 2.04137 -0.00006 0.00000 -0.00024 -0.00024 2.04113 R9 2.04279 0.00006 0.00000 0.00026 0.00026 2.04305 A1 1.99627 -0.00001 0.00000 -0.00010 -0.00010 1.99617 A2 2.11985 0.00002 0.00000 0.00028 0.00028 2.12013 A3 2.16698 -0.00002 0.00000 -0.00019 -0.00019 2.16680 A4 1.99634 -0.00001 0.00000 -0.00016 -0.00016 1.99617 A5 2.16692 -0.00001 0.00000 -0.00013 -0.00013 2.16680 A6 2.11985 0.00002 0.00000 0.00029 0.00029 2.12013 A7 2.15115 0.00001 0.00000 0.00011 0.00011 2.15126 A8 2.15493 -0.00001 0.00000 -0.00010 -0.00010 2.15483 A9 1.97708 0.00000 0.00000 -0.00001 -0.00001 1.97708 A10 2.15097 0.00002 0.00000 0.00029 0.00029 2.15126 A11 2.15487 0.00000 0.00000 -0.00004 -0.00004 2.15483 A12 1.97733 -0.00002 0.00000 -0.00025 -0.00025 1.97708 D1 0.74987 0.00000 0.00000 0.00114 0.00114 0.75101 D2 -2.37834 0.00000 0.00000 0.00124 0.00124 -2.37710 D3 -2.37837 0.00000 0.00000 0.00127 0.00127 -2.37710 D4 0.77660 0.00000 0.00000 0.00137 0.00137 0.77798 D5 0.00166 0.00000 0.00000 0.00007 0.00007 0.00174 D6 -3.13220 0.00001 0.00000 0.00017 0.00017 -3.13203 D7 3.12900 0.00000 0.00000 -0.00007 -0.00007 3.12893 D8 -0.00486 0.00000 0.00000 0.00002 0.00002 -0.00484 D9 3.12908 0.00000 0.00000 -0.00015 -0.00015 3.12893 D10 -0.00462 0.00000 0.00000 -0.00022 -0.00022 -0.00484 D11 0.00177 0.00000 0.00000 -0.00004 -0.00004 0.00174 D12 -3.13192 0.00000 0.00000 -0.00011 -0.00011 -3.13203 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001811 0.001800 NO RMS Displacement 0.000688 0.001200 YES Predicted change in Energy=-4.261450D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C4H6|JDN15|05-Mar-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-7.2490293727,1.062103229,-0.2291934757|H,-6.7067 507618,1.0783168581,-1.1789847591|C,-6.5394987474,0.3796022966,0.86333 02577|H,-5.4732559663,0.6154463696,0.9260257461|C,-7.1148710871,-0.472 3939626,1.712534763|H,-6.5769742713,-0.9743741174,2.5033414226|H,-8.16 2826942,-0.7353610271,1.6748491677|C,-8.4456543945,1.6363660701,-0.101 1723466|H,-8.9486523636,2.1438436786,-0.9113503857|H,-9.0058558232,1.6 470776251,0.82328123||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523| RMSD=6.317e-010|RMSF=3.358e-005|ZeroPoint=0.0785321|Thermal=0.0834493| 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136,-0.00004839|||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 11:36:33 2018.