Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5296. 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 14-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cis butadiene opt imised am1 ylc.chk Default route: MaxDisk=10GB --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.50119 -0.41828 -1.398 C 0.62147 -0.96721 0. H 0.08851 0.61908 -1.374 H 1.4997 -0.38915 -1.89766 C 1.17906 -2.37506 0.00018 H 1.2883 -0.30227 0.61025 C 1.29928 -2.92436 -1.3977 H 0.51224 -3.03979 0.61062 H 1.71182 -3.96174 -1.37365 H 0.30069 -2.95335 -1.89726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5067 estimate D2E/DX2 ! ! R2 R(1,3) 1.1167 estimate D2E/DX2 ! ! R3 R(1,4) 1.1169 estimate D2E/DX2 ! ! R4 R(2,5) 1.5142 estimate D2E/DX2 ! ! R5 R(2,6) 1.1221 estimate D2E/DX2 ! ! R6 R(5,7) 1.5067 estimate D2E/DX2 ! ! R7 R(5,8) 1.1221 estimate D2E/DX2 ! ! R8 R(7,9) 1.1167 estimate D2E/DX2 ! ! R9 R(7,10) 1.1169 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.3651 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.684 estimate D2E/DX2 ! ! A3 A(3,1,4) 108.4063 estimate D2E/DX2 ! ! A4 A(1,2,5) 111.6065 estimate D2E/DX2 ! ! A5 A(1,2,6) 109.6417 estimate D2E/DX2 ! ! A6 A(5,2,6) 109.3929 estimate D2E/DX2 ! ! A7 A(2,5,7) 111.6054 estimate D2E/DX2 ! ! A8 A(2,5,8) 109.3904 estimate D2E/DX2 ! ! A9 A(7,5,8) 109.643 estimate D2E/DX2 ! ! A10 A(5,7,9) 110.375 estimate D2E/DX2 ! ! A11 A(5,7,10) 110.6752 estimate D2E/DX2 ! ! A12 A(9,7,10) 108.4103 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9928 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -58.6375 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -59.9967 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 61.373 estimate D2E/DX2 ! ! D5 D(1,2,5,7) -7.4 estimate D2E/DX2 ! ! D6 D(1,2,5,8) -128.9131 estimate D2E/DX2 ! ! D7 D(6,2,5,7) -128.9139 estimate D2E/DX2 ! ! D8 D(6,2,5,8) 109.573 estimate D2E/DX2 ! ! D9 D(2,5,7,9) 179.9991 estimate D2E/DX2 ! ! D10 D(2,5,7,10) -59.9846 estimate D2E/DX2 ! ! D11 D(8,5,7,9) -58.6342 estimate D2E/DX2 ! ! D12 D(8,5,7,10) 61.3821 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501190 -0.418281 -1.398000 2 6 0 0.621472 -0.967213 0.000000 3 1 0 0.088514 0.619084 -1.373999 4 1 0 1.499695 -0.389146 -1.897663 5 6 0 1.179063 -2.375064 0.000178 6 1 0 1.288300 -0.302272 0.610247 7 6 0 1.299276 -2.924356 -1.397704 8 1 0 0.512237 -3.039791 0.610618 9 1 0 1.711825 -3.961744 -1.373646 10 1 0 0.300691 -2.953347 -1.897255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506718 0.000000 3 H 1.116693 2.165238 0.000000 4 H 1.116927 2.169462 1.811680 0.000000 5 C 2.498683 1.514250 3.470243 2.765588 0.000000 6 H 2.160106 1.122144 2.495119 2.518303 2.163466 7 C 2.630087 2.498680 3.744660 2.591798 1.506734 8 H 3.302573 2.163416 4.183971 3.780539 1.122122 9 H 3.744644 3.470301 4.859951 3.617050 2.165359 10 H 2.591528 2.765358 3.616778 2.830678 2.169378 6 7 8 9 10 6 H 0.000000 7 C 3.302622 0.000000 8 H 2.845398 2.160119 0.000000 9 H 4.184129 1.116669 2.495258 0.000000 10 H 3.780362 1.116944 2.518264 1.811720 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.311583 -0.661363 -0.095115 2 6 0 0.749584 0.736574 -0.106539 3 1 0 2.416666 -0.637246 -0.253898 4 1 0 1.106586 -1.160998 0.882569 5 6 0 -0.749597 0.736595 0.106551 6 1 0 1.240182 1.346917 0.697205 7 6 0 -1.311615 -0.661351 0.095121 8 1 0 -1.240123 1.346938 -0.697204 9 1 0 -2.416696 -0.637409 0.253772 10 1 0 -1.106347 -1.160930 -0.882556 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9610941 6.7132025 4.9116311 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 69.3414504321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.312512890284 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 1.0241 ********************************************************************** 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 -- -1.26454 -1.04477 -0.86657 -0.68638 -0.55859 Alpha occ. eigenvalues -- -0.51766 -0.51157 -0.46229 -0.44352 -0.33702 Alpha occ. eigenvalues -- -0.29727 Alpha virt. eigenvalues -- -0.05124 -0.00358 0.15290 0.15370 0.15770 Alpha virt. eigenvalues -- 0.16603 0.16827 0.17168 0.17691 0.18957 Alpha virt. eigenvalues -- 0.19318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217754 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.193394 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.911751 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.855270 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.193390 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821851 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.217730 0.000000 0.000000 0.000000 8 H 0.000000 0.821857 0.000000 0.000000 9 H 0.000000 0.000000 0.911722 0.000000 10 H 0.000000 0.000000 0.000000 0.855280 Mulliken charges: 1 1 C -0.217754 2 C -0.193394 3 H 0.088249 4 H 0.144730 5 C -0.193390 6 H 0.178149 7 C -0.217730 8 H 0.178143 9 H 0.088278 10 H 0.144720 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015225 2 C -0.015245 5 C -0.015247 7 C 0.015267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0189 Z= 0.0001 Tot= 0.0189 N-N= 6.934145043208D+01 E-N=-1.111098288267D+02 KE=-1.296768371104D+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 0.049622497 0.017831986 0.131371142 2 6 0.081395777 -0.034654074 -0.118592917 3 1 -0.012075472 -0.014575798 -0.010948170 4 1 -0.023995702 -0.026856349 -0.021494545 5 6 -0.081386101 0.034620409 -0.118608995 6 1 -0.044837909 0.003588836 0.019668973 7 6 -0.049642907 -0.017768130 0.131374013 8 1 0.044832412 -0.003595973 0.019675471 9 1 0.012080885 0.014569705 -0.010943251 10 1 0.024006520 0.026839388 -0.021501721 ------------------------------------------------------------------- Cartesian Forces: Max 0.131374013 RMS 0.055723480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101482068 RMS 0.034896462 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 --- 0.00577 0.00677 0.00677 0.03543 0.03543 Eigenvalues --- 0.05180 0.05181 0.12133 0.12133 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.23431 0.23431 Eigenvalues --- 0.30927 0.31347 0.31350 0.31681 0.31683 Eigenvalues --- 0.31876 0.31878 0.31902 0.31904 RFO step: Lambda=-1.32614579D-01 EMin= 5.77451054D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.08162597 RMS(Int)= 0.00775658 Iteration 2 RMS(Cart)= 0.00691886 RMS(Int)= 0.00355355 Iteration 3 RMS(Cart)= 0.00002626 RMS(Int)= 0.00355350 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00355350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84728 -0.10147 0.00000 -0.13664 -0.13664 2.71065 R2 2.11024 -0.00931 0.00000 -0.01248 -0.01248 2.09776 R3 2.11069 -0.01254 0.00000 -0.01681 -0.01681 2.09388 R4 2.86152 -0.06928 0.00000 -0.09488 -0.09488 2.76664 R5 2.12055 -0.01382 0.00000 -0.01875 -0.01875 2.10179 R6 2.84731 -0.10148 0.00000 -0.13666 -0.13666 2.71066 R7 2.12050 -0.01381 0.00000 -0.01873 -0.01873 2.10177 R8 2.11020 -0.00931 0.00000 -0.01247 -0.01247 2.09773 R9 2.11072 -0.01254 0.00000 -0.01682 -0.01682 2.09390 A1 1.92623 0.02329 0.00000 0.06396 0.05778 1.98401 A2 1.93180 0.04013 0.00000 0.09869 0.09266 2.02446 A3 1.89205 0.00559 0.00000 0.04190 0.03270 1.92475 A4 1.94790 -0.00185 0.00000 0.00657 0.00518 1.95308 A5 1.91361 0.01101 0.00000 0.04003 0.03805 1.95166 A6 1.90927 0.01825 0.00000 0.05712 0.05543 1.96470 A7 1.94788 -0.00185 0.00000 0.00657 0.00518 1.95307 A8 1.90922 0.01826 0.00000 0.05713 0.05544 1.96467 A9 1.91363 0.01101 0.00000 0.04002 0.03805 1.95168 A10 1.92641 0.02327 0.00000 0.06392 0.05774 1.98415 A11 1.93165 0.04013 0.00000 0.09872 0.09268 2.02433 A12 1.89212 0.00559 0.00000 0.04189 0.03270 1.92481 D1 3.14147 -0.02950 0.00000 -0.09079 -0.09420 3.04727 D2 -1.02342 -0.00019 0.00000 0.01287 0.01004 -1.01337 D3 -1.04714 0.01858 0.00000 0.06698 0.06981 -0.97733 D4 1.07116 0.04789 0.00000 0.17065 0.17405 1.24521 D5 -0.12915 0.01554 0.00000 0.05188 0.05299 -0.07616 D6 -2.24996 -0.00954 0.00000 -0.04171 -0.04171 -2.29167 D7 -2.24997 -0.00954 0.00000 -0.04171 -0.04171 -2.29168 D8 1.91241 -0.03462 0.00000 -0.13530 -0.13641 1.77600 D9 3.14158 -0.02950 0.00000 -0.09081 -0.09421 3.04736 D10 -1.04693 0.01857 0.00000 0.06697 0.06980 -0.97713 D11 -1.02336 -0.00019 0.00000 0.01287 0.01004 -1.01332 D12 1.07132 0.04789 0.00000 0.17065 0.17405 1.24537 Item Value Threshold Converged? Maximum Force 0.101482 0.000450 NO RMS Force 0.034896 0.000300 NO Maximum Displacement 0.205632 0.001800 NO RMS Displacement 0.083012 0.001200 NO Predicted change in Energy=-6.923557D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536893 -0.456348 -1.340213 2 6 0 0.662680 -0.978749 -0.010245 3 1 0 0.088923 0.558561 -1.379965 4 1 0 1.449899 -0.497962 -1.966650 5 6 0 1.137855 -2.363533 -0.010076 6 1 0 1.277808 -0.316299 0.637686 7 6 0 1.263559 -2.886261 -1.339929 8 1 0 0.522742 -3.025780 0.638054 9 1 0 1.711417 -3.901200 -1.379604 10 1 0 0.350485 -2.844557 -1.966283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434413 0.000000 3 H 1.110089 2.137441 0.000000 4 H 1.108032 2.162959 1.820081 0.000000 5 C 2.401619 1.464042 3.393447 2.721380 0.000000 6 H 2.116755 1.112221 2.499949 2.616330 2.151824 7 C 2.536242 2.401608 3.639804 2.476182 1.434418 8 H 3.242795 2.151792 4.136194 3.746194 1.112209 9 H 3.639789 3.393482 4.745731 3.463387 2.137522 10 H 2.475935 2.721175 3.463148 2.591375 2.162887 6 7 8 9 10 6 H 0.000000 7 C 3.242818 0.000000 8 H 2.812723 2.116765 0.000000 9 H 4.136301 1.110069 2.500051 0.000000 10 H 3.746021 1.108045 2.616312 1.820116 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.265451 -0.619418 -0.082121 2 6 0 0.727994 0.710488 -0.076548 3 1 0 2.354892 -0.659054 -0.291515 4 1 0 1.020575 -1.245836 0.798430 5 6 0 -0.728020 0.710494 0.076559 6 1 0 1.235848 1.358518 0.671233 7 6 0 -1.265466 -0.619421 0.082124 8 1 0 -1.235830 1.358524 -0.671233 9 1 0 -2.354902 -0.659212 0.291406 10 1 0 -1.020340 -1.245795 -0.798406 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9742929 7.2016673 5.2322075 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 70.3791061681 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cis butadiene optimised am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000960 -0.000003 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.244004788647 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 1.0186 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 0.035494225 0.037731648 0.082752442 2 6 0.059958709 -0.010561760 -0.079857922 3 1 -0.008030671 -0.008665764 -0.007264857 4 1 -0.022636738 -0.024678091 -0.018753354 5 6 -0.059953410 0.010538094 -0.079863044 6 1 -0.041255719 0.005317452 0.023123336 7 6 -0.035509488 -0.037684727 0.082758847 8 1 0.041253394 -0.005318920 0.023126818 9 1 0.008035289 0.008660393 -0.007261997 10 1 0.022644409 0.024661674 -0.018760268 ------------------------------------------------------------------- Cartesian Forces: Max 0.082758847 RMS 0.039618898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051434058 RMS 0.023259089 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= -6.85D-02 DEPred=-6.92D-02 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 5.0454D-01 1.3288D+00 Trust test= 9.89D-01 RLast= 4.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00576 0.00638 0.00677 0.02468 0.03000 Eigenvalues --- 0.03684 0.03785 0.12542 0.12590 0.14714 Eigenvalues --- 0.16000 0.16000 0.16021 0.21555 0.23107 Eigenvalues --- 0.29698 0.31348 0.31353 0.31682 0.31872 Eigenvalues --- 0.31877 0.31900 0.31903 0.56896 RFO step: Lambda=-6.30415126D-02 EMin= 5.76409129D-03 Quartic linear search produced a step of 1.29785. Iteration 1 RMS(Cart)= 0.19040741 RMS(Int)= 0.08545295 Iteration 2 RMS(Cart)= 0.07066410 RMS(Int)= 0.02688167 Iteration 3 RMS(Cart)= 0.00773973 RMS(Int)= 0.02582164 Iteration 4 RMS(Cart)= 0.00020651 RMS(Int)= 0.02582087 Iteration 5 RMS(Cart)= 0.00000906 RMS(Int)= 0.02582087 Iteration 6 RMS(Cart)= 0.00000043 RMS(Int)= 0.02582087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71065 -0.05143 -0.17733 -0.01696 -0.19429 2.51635 R2 2.09776 -0.00442 -0.01620 -0.00018 -0.01637 2.08139 R3 2.09388 -0.00712 -0.02181 -0.00571 -0.02752 2.06635 R4 2.76664 -0.00845 -0.12314 0.11669 -0.00645 2.76019 R5 2.10179 -0.00618 -0.02434 0.00164 -0.02270 2.07910 R6 2.71066 -0.05143 -0.17736 -0.01696 -0.19432 2.51634 R7 2.10177 -0.00617 -0.02431 0.00165 -0.02266 2.07911 R8 2.09773 -0.00442 -0.01619 -0.00016 -0.01635 2.08137 R9 2.09390 -0.00713 -0.02183 -0.00571 -0.02754 2.06636 A1 1.98401 0.01373 0.07498 0.04549 0.07100 2.05501 A2 2.02446 0.03132 0.12026 0.11402 0.18574 2.21019 A3 1.92475 -0.00022 0.04244 0.02315 0.01203 1.93677 A4 1.95308 0.02561 0.00673 0.18217 0.16016 2.11324 A5 1.95166 0.00306 0.04938 0.03564 0.05300 2.00466 A6 1.96470 0.00488 0.07194 0.01278 0.05290 2.01760 A7 1.95307 0.02562 0.00673 0.18220 0.16017 2.11324 A8 1.96467 0.00488 0.07196 0.01279 0.05292 2.01759 A9 1.95168 0.00305 0.04938 0.03564 0.05299 2.00467 A10 1.98415 0.01372 0.07494 0.04546 0.07092 2.05507 A11 2.02433 0.03133 0.12028 0.11406 0.18580 2.21013 A12 1.92481 -0.00022 0.04243 0.02313 0.01200 1.93682 D1 3.04727 -0.02589 -0.12226 -0.08262 -0.21788 2.82939 D2 -1.01337 0.00392 0.01303 0.11116 0.11903 -0.89435 D3 -0.97733 0.01772 0.09060 0.10700 0.20277 -0.77456 D4 1.24521 0.04753 0.22589 0.30078 0.53967 1.78489 D5 -0.07616 0.02005 0.06878 0.14867 0.22589 0.14973 D6 -2.29167 -0.00913 -0.05413 -0.05989 -0.11403 -2.40569 D7 -2.29168 -0.00913 -0.05413 -0.05988 -0.11401 -2.40569 D8 1.77600 -0.03832 -0.17704 -0.26845 -0.45393 1.32207 D9 3.04736 -0.02590 -0.12228 -0.08266 -0.21793 2.82943 D10 -0.97713 0.01771 0.09059 0.10697 0.20273 -0.77440 D11 -1.01332 0.00392 0.01303 0.11115 0.11901 -0.89431 D12 1.24537 0.04753 0.22590 0.30078 0.53967 1.78504 Item Value Threshold Converged? Maximum Force 0.051434 0.000450 NO RMS Force 0.023259 0.000300 NO Maximum Displacement 0.569352 0.001800 NO RMS Displacement 0.242645 0.001200 NO Predicted change in Energy=-1.218607D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576702 -0.288324 -1.250619 2 6 0 0.776917 -0.951322 -0.113298 3 1 0 0.106463 0.705745 -1.188657 4 1 0 1.148611 -0.393636 -2.176631 5 6 0 1.023596 -2.390972 -0.113140 6 1 0 1.297068 -0.379798 0.669816 7 6 0 1.223714 -3.054231 -1.250315 8 1 0 0.503508 -2.962305 0.670162 9 1 0 1.693915 -4.048300 -1.188225 10 1 0 0.651769 -2.948985 -2.176319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331597 0.000000 3 H 1.101425 2.086091 0.000000 4 H 1.093466 2.169450 1.808536 0.000000 5 C 2.432016 1.460630 3.404045 2.874539 0.000000 6 H 2.053136 1.100211 2.459648 2.850349 2.175460 7 C 2.840575 2.432008 3.922942 2.818238 1.331589 8 H 3.293164 2.175456 4.131275 3.888244 1.100215 9 H 3.922942 3.404060 5.012080 3.825032 2.086114 10 H 2.818098 2.874435 3.824903 2.603202 2.169410 6 7 8 9 10 6 H 0.000000 7 C 3.293156 0.000000 8 H 2.701680 2.053139 0.000000 9 H 4.131308 1.101416 2.459686 0.000000 10 H 3.888138 1.093471 2.850370 1.808560 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418897 -0.525328 -0.062807 2 6 0 0.730215 0.611920 0.011586 3 1 0 2.482651 -0.463264 -0.341575 4 1 0 1.209981 -1.451333 0.479906 5 6 0 -0.730232 0.611914 -0.011580 6 1 0 1.195875 1.395121 0.628208 7 6 0 -1.418900 -0.525334 0.062799 8 1 0 -1.195890 1.395129 -0.628192 9 1 0 -2.482661 -0.463346 0.341522 10 1 0 -1.209836 -1.451344 -0.479858 --------------------------------------------------------------------- Rotational constants (GHZ): 19.6090862 6.2419014 4.8792744 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 70.3420221056 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cis butadiene optimised am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000531 0.000001 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.141823497714 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0106 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 0.008774430 0.043268373 -0.006205994 2 6 0.035436144 -0.029798848 -0.005371157 3 1 0.003039690 0.005781020 -0.000100113 4 1 -0.020952603 -0.022989455 -0.012763611 5 6 -0.035437466 0.029796359 -0.005359971 6 1 -0.029493163 0.001600866 0.024441200 7 6 -0.008776956 -0.043260996 -0.006211992 8 1 0.029495059 -0.001593864 0.024436389 9 1 -0.003039146 -0.005782824 -0.000097652 10 1 0.020954011 0.022979368 -0.012767099 ------------------------------------------------------------------- Cartesian Forces: Max 0.043268373 RMS 0.021295566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035204284 RMS 0.014490762 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= -1.02D-01 DEPred=-1.22D-01 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 1.14D+00 DXNew= 8.4853D-01 3.4095D+00 Trust test= 8.39D-01 RLast= 1.14D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00542 0.00616 0.00677 0.01309 0.01386 Eigenvalues --- 0.01441 0.02832 0.14145 0.14640 0.15972 Eigenvalues --- 0.16000 0.16000 0.16205 0.22439 0.23253 Eigenvalues --- 0.31348 0.31351 0.31682 0.31819 0.31877 Eigenvalues --- 0.31893 0.31903 0.33395 0.59244 RFO step: Lambda=-5.90415415D-02 EMin= 5.41702742D-03 Quartic linear search produced a step of 0.46026. Iteration 1 RMS(Cart)= 0.12282879 RMS(Int)= 0.10143006 Iteration 2 RMS(Cart)= 0.08092272 RMS(Int)= 0.02809939 Iteration 3 RMS(Cart)= 0.02368448 RMS(Int)= 0.01785963 Iteration 4 RMS(Cart)= 0.00071467 RMS(Int)= 0.01784194 Iteration 5 RMS(Cart)= 0.00001056 RMS(Int)= 0.01784193 Iteration 6 RMS(Cart)= 0.00000026 RMS(Int)= 0.01784193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51635 0.03064 -0.08943 0.14704 0.05762 2.57397 R2 2.08139 0.00391 -0.00754 0.01600 0.00847 2.08986 R3 2.06635 0.00206 -0.01267 0.01483 0.00217 2.06852 R4 2.76019 -0.00157 -0.00297 -0.03564 -0.03861 2.72159 R5 2.07910 0.00428 -0.01045 0.01842 0.00798 2.08708 R6 2.51634 0.03065 -0.08944 0.14708 0.05765 2.57399 R7 2.07911 0.00428 -0.01043 0.01841 0.00798 2.08708 R8 2.08137 0.00392 -0.00753 0.01600 0.00847 2.08985 R9 2.06636 0.00206 -0.01268 0.01484 0.00216 2.06852 A1 2.05501 0.00264 0.03268 0.02511 0.02402 2.07903 A2 2.21019 0.00455 0.08549 -0.01447 0.03728 2.24747 A3 1.93677 0.00112 0.00553 0.04414 0.01577 1.95254 A4 2.11324 0.00475 0.07371 -0.03821 0.01200 2.12524 A5 2.00466 0.01166 0.02440 0.09586 0.09741 2.10207 A6 2.01760 -0.00669 0.02435 -0.00106 -0.00187 2.01573 A7 2.11324 0.00475 0.07372 -0.03822 0.01200 2.12524 A8 2.01759 -0.00669 0.02436 -0.00107 -0.00187 2.01572 A9 2.00467 0.01166 0.02439 0.09587 0.09741 2.10208 A10 2.05507 0.00264 0.03264 0.02512 0.02399 2.07906 A11 2.21013 0.00455 0.08552 -0.01449 0.03729 2.24741 A12 1.93682 0.00112 0.00553 0.04414 0.01576 1.95258 D1 2.82939 -0.00265 -0.10028 0.07866 -0.02783 2.80156 D2 -0.89435 0.01256 0.05478 0.18180 0.24014 -0.65420 D3 -0.77456 0.01999 0.09333 0.23848 0.32824 -0.44632 D4 1.78489 0.03520 0.24839 0.34162 0.59621 2.38110 D5 0.14973 0.01921 0.10397 0.15003 0.25022 0.39995 D6 -2.40569 -0.00186 -0.05248 0.01616 -0.03632 -2.44201 D7 -2.40569 -0.00186 -0.05247 0.01615 -0.03632 -2.44201 D8 1.32207 -0.02292 -0.20892 -0.11772 -0.32286 0.99921 D9 2.82943 -0.00265 -0.10031 0.07867 -0.02784 2.80159 D10 -0.77440 0.01999 0.09331 0.23848 0.32822 -0.44618 D11 -0.89431 0.01256 0.05478 0.18180 0.24014 -0.65417 D12 1.78504 0.03520 0.24839 0.34160 0.59619 2.38124 Item Value Threshold Converged? Maximum Force 0.035204 0.000450 NO RMS Force 0.014491 0.000300 NO Maximum Displacement 0.719974 0.001800 NO RMS Displacement 0.217047 0.001200 NO Predicted change in Energy=-7.224608D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585891 -0.250122 -1.249659 2 6 0 0.857829 -0.952293 -0.114633 3 1 0 0.212688 0.787396 -1.164224 4 1 0 0.767626 -0.533655 -2.291177 5 6 0 0.942678 -2.389992 -0.114472 6 1 0 1.306634 -0.449537 0.760343 7 6 0 1.214510 -3.092425 -1.249372 8 1 0 0.493953 -2.892544 0.760665 9 1 0 1.587692 -4.129932 -1.163772 10 1 0 1.032763 -2.809025 -2.290925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362087 0.000000 3 H 1.105904 2.131752 0.000000 4 H 1.094613 2.218274 1.822952 0.000000 5 C 2.448467 1.440201 3.425006 2.866125 0.000000 6 H 2.144609 1.104433 2.535879 3.099900 2.159429 7 C 2.910987 2.448473 4.007981 2.798637 1.362094 8 H 3.321483 2.159427 4.162483 3.866910 1.104435 9 H 4.007980 3.425023 5.105953 3.857040 2.131774 10 H 2.798555 2.866061 3.856971 2.290765 2.218254 6 7 8 9 10 6 H 0.000000 7 C 3.321490 0.000000 8 H 2.574632 2.144622 0.000000 9 H 4.162513 1.105899 2.535912 0.000000 10 H 3.866837 1.094615 3.099919 1.822969 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454278 -0.524250 -0.059373 2 6 0 0.715099 0.610709 0.084717 3 1 0 2.541265 -0.438713 -0.244215 4 1 0 1.143300 -1.565792 0.069700 5 6 0 -0.715102 0.610713 -0.084710 6 1 0 1.130958 1.485757 0.614928 7 6 0 -1.454287 -0.524254 0.059357 8 1 0 -1.130953 1.485778 -0.614904 9 1 0 -2.541277 -0.438755 0.244171 10 1 0 -1.143224 -1.565783 -0.069634 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1034411 6.1324836 4.7422489 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 69.9568323637 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cis butadiene optimised am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000001 0.003713 0.000003 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.849921399737E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 1.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005939775 0.009506222 0.029433904 2 6 0.009228347 0.015005381 -0.039809440 3 1 0.009552972 0.000498200 0.000541169 4 1 -0.012908458 -0.013578506 0.002794898 5 6 -0.009229638 -0.015024075 -0.039809285 6 1 -0.020711390 0.001825980 0.007038206 7 6 -0.005935913 -0.009483785 0.029441632 8 1 0.020710920 -0.001823901 0.007033887 9 1 -0.009553246 -0.000498588 0.000542552 10 1 0.012906632 0.013573072 0.002792479 ------------------------------------------------------------------- Cartesian Forces: Max 0.039809440 RMS 0.015957654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029676693 RMS 0.010753847 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.68D-02 DEPred=-7.22D-02 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 1.12D+00 DXNew= 1.4270D+00 3.3472D+00 Trust test= 7.87D-01 RLast= 1.12D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00585 0.00677 0.00702 0.00708 0.00831 Eigenvalues --- 0.00854 0.03892 0.14411 0.15575 0.15996 Eigenvalues --- 0.16000 0.16000 0.16780 0.22110 0.23965 Eigenvalues --- 0.31347 0.31349 0.31682 0.31835 0.31877 Eigenvalues --- 0.31896 0.31903 0.41746 0.60186 RFO step: Lambda=-4.91015734D-02 EMin= 5.85112860D-03 Quartic linear search produced a step of 0.77749. Iteration 1 RMS(Cart)= 0.12572969 RMS(Int)= 0.13191516 Iteration 2 RMS(Cart)= 0.10218823 RMS(Int)= 0.04490074 Iteration 3 RMS(Cart)= 0.04967952 RMS(Int)= 0.01182246 Iteration 4 RMS(Cart)= 0.00263252 RMS(Int)= 0.01147049 Iteration 5 RMS(Cart)= 0.00001107 RMS(Int)= 0.01147049 Iteration 6 RMS(Cart)= 0.00000012 RMS(Int)= 0.01147049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57397 -0.02967 0.04480 -0.18031 -0.13551 2.43846 R2 2.08986 -0.00271 0.00658 -0.01747 -0.01089 2.07897 R3 2.06852 -0.00129 0.00168 -0.01212 -0.01044 2.05808 R4 2.72159 0.01376 -0.03002 0.05095 0.02093 2.74251 R5 2.08708 -0.00201 0.00620 -0.01665 -0.01045 2.07663 R6 2.57399 -0.02968 0.04482 -0.18037 -0.13555 2.43843 R7 2.08708 -0.00201 0.00620 -0.01665 -0.01045 2.07663 R8 2.08985 -0.00271 0.00659 -0.01747 -0.01088 2.07897 R9 2.06852 -0.00129 0.00168 -0.01212 -0.01044 2.05808 A1 2.07903 0.00413 0.01867 0.01988 0.02184 2.10086 A2 2.24747 -0.00979 0.02898 -0.06007 -0.04780 2.19967 A3 1.95254 0.00602 0.01226 0.03252 0.02803 1.98057 A4 2.12524 0.00891 0.00933 0.05751 0.04714 2.17238 A5 2.10207 -0.00256 0.07574 -0.03427 0.02198 2.12406 A6 2.01573 -0.00388 -0.00145 -0.00831 -0.02964 1.98609 A7 2.12524 0.00891 0.00933 0.05751 0.04714 2.17238 A8 2.01572 -0.00388 -0.00145 -0.00830 -0.02963 1.98610 A9 2.10208 -0.00256 0.07573 -0.03428 0.02197 2.12405 A10 2.07906 0.00413 0.01865 0.01986 0.02180 2.10086 A11 2.24741 -0.00978 0.02899 -0.06004 -0.04776 2.19966 A12 1.95258 0.00602 0.01225 0.03251 0.02802 1.98059 D1 2.80156 0.00424 -0.02164 0.21737 0.19163 2.99319 D2 -0.65420 0.01293 0.18671 0.27261 0.46438 -0.18983 D3 -0.44632 0.00936 0.25520 0.12162 0.37177 -0.07455 D4 2.38110 0.01806 0.46355 0.17686 0.64452 3.02562 D5 0.39995 0.00755 0.19454 0.07010 0.25546 0.65541 D6 -2.44201 -0.00082 -0.02824 0.02260 -0.00564 -2.44765 D7 -2.44201 -0.00082 -0.02824 0.02258 -0.00566 -2.44767 D8 0.99921 -0.00919 -0.25102 -0.02492 -0.26676 0.73246 D9 2.80159 0.00424 -0.02164 0.21741 0.19165 2.99325 D10 -0.44618 0.00936 0.25519 0.12157 0.37171 -0.07447 D11 -0.65417 0.01293 0.18670 0.27263 0.46438 -0.18979 D12 2.38124 0.01805 0.46353 0.17680 0.64444 3.02568 Item Value Threshold Converged? Maximum Force 0.029677 0.000450 NO RMS Force 0.010754 0.000300 NO Maximum Displacement 0.916222 0.001800 NO RMS Displacement 0.264279 0.001200 NO Predicted change in Energy=-4.627155D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548367 -0.217586 -1.226963 2 6 0 0.895555 -0.945530 -0.219676 3 1 0 0.431845 0.870422 -1.113064 4 1 0 0.282782 -0.580947 -2.218704 5 6 0 0.904957 -2.396776 -0.219520 6 1 0 1.252772 -0.499741 0.719079 7 6 0 1.252048 -3.124927 -1.226675 8 1 0 0.547805 -2.842369 0.719354 9 1 0 1.368525 -4.212918 -1.112565 10 1 0 1.517607 -2.761757 -2.218491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.290376 0.000000 3 H 1.100143 2.076259 0.000000 4 H 1.089090 2.122387 1.830610 0.000000 5 C 2.427131 1.451276 3.420064 2.771475 0.000000 6 H 2.088750 1.098905 2.430641 3.094841 2.144921 7 C 2.991286 2.427118 4.080252 2.897487 1.290363 8 H 3.267665 2.144926 4.141983 3.717049 1.098907 9 H 4.080248 3.420055 5.168919 3.948873 2.076246 10 H 2.897474 2.771442 3.948870 2.506138 2.122365 6 7 8 9 10 6 H 0.000000 7 C 3.267653 0.000000 8 H 2.446402 2.088738 0.000000 9 H 4.141981 1.100143 2.430620 0.000000 10 H 3.717011 1.089088 3.094826 1.830619 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493599 -0.474103 -0.078242 2 6 0 0.714083 0.533118 0.128955 3 1 0 2.584453 -0.360088 0.007499 4 1 0 1.185437 -1.465895 -0.406117 5 6 0 -0.714094 0.533113 -0.128947 6 1 0 1.086403 1.471936 0.562071 7 6 0 -1.493591 -0.474109 0.078236 8 1 0 -1.086424 1.471924 -0.562075 9 1 0 -2.584443 -0.360115 -0.007559 10 1 0 -1.185411 -1.465874 0.406168 --------------------------------------------------------------------- Rotational constants (GHZ): 22.2824185 5.8786761 4.7848750 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 70.5145518658 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cis butadiene optimised am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000001 0.002155 -0.000001 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.574120069168E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0043 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 -0.021720596 0.047521315 -0.042853862 2 6 0.017619435 -0.034425407 0.044773740 3 1 0.004119290 0.003574846 -0.003500936 4 1 -0.002866637 -0.004931110 -0.005057054 5 6 -0.017622334 0.034447711 0.044783613 6 1 -0.002454791 0.002469801 0.006638811 7 6 0.021723657 -0.047543002 -0.042860683 8 1 0.002454622 -0.002466870 0.006638893 9 1 -0.004118313 -0.003575726 -0.003501279 10 1 0.002865668 0.004928443 -0.005061243 ------------------------------------------------------------------- Cartesian Forces: Max 0.047543002 RMS 0.023417536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071708449 RMS 0.018209500 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= -2.76D-02 DEPred=-4.63D-02 R= 5.96D-01 TightC=F SS= 1.41D+00 RLast= 1.34D+00 DXNew= 2.4000D+00 4.0254D+00 Trust test= 5.96D-01 RLast= 1.34D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00580 0.00634 0.00673 0.00677 0.00693 Eigenvalues --- 0.01875 0.02420 0.14940 0.15993 0.16000 Eigenvalues --- 0.16000 0.16111 0.16744 0.22002 0.24052 Eigenvalues --- 0.31348 0.31357 0.31682 0.31846 0.31877 Eigenvalues --- 0.31903 0.31926 0.44649 0.82487 RFO step: Lambda=-1.58779453D-02 EMin= 5.80369402D-03 Quartic linear search produced a step of -0.10390. Iteration 1 RMS(Cart)= 0.06421850 RMS(Int)= 0.00199345 Iteration 2 RMS(Cart)= 0.00240162 RMS(Int)= 0.00036201 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00036201 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43846 0.07168 0.01408 0.08091 0.09499 2.53344 R2 2.07897 0.00274 0.00113 -0.00273 -0.00160 2.07737 R3 2.05808 0.00695 0.00108 0.01137 0.01245 2.07053 R4 2.74251 0.01424 -0.00217 0.01085 0.00868 2.75119 R5 2.07663 0.00588 0.00109 0.00411 0.00520 2.08183 R6 2.43843 0.07171 0.01408 0.08094 0.09502 2.53346 R7 2.07663 0.00587 0.00109 0.00411 0.00520 2.08183 R8 2.07897 0.00274 0.00113 -0.00273 -0.00160 2.07737 R9 2.05808 0.00695 0.00109 0.01137 0.01245 2.07053 A1 2.10086 0.00551 -0.00227 0.04268 0.04043 2.14129 A2 2.19967 -0.00540 0.00497 -0.05986 -0.05487 2.14480 A3 1.98057 0.00007 -0.00291 0.01930 0.01641 1.99698 A4 2.17238 0.00443 -0.00490 -0.00350 -0.00804 2.16434 A5 2.12406 -0.00217 -0.00228 -0.01009 -0.01199 2.11206 A6 1.98609 -0.00222 0.00308 0.01685 0.02028 2.00637 A7 2.17238 0.00443 -0.00490 -0.00350 -0.00804 2.16434 A8 1.98610 -0.00223 0.00308 0.01685 0.02027 2.00637 A9 2.12405 -0.00217 -0.00228 -0.01008 -0.01199 2.11207 A10 2.10086 0.00551 -0.00227 0.04268 0.04043 2.14129 A11 2.19966 -0.00540 0.00496 -0.05984 -0.05486 2.14480 A12 1.98059 0.00007 -0.00291 0.01929 0.01640 1.99699 D1 2.99319 0.00421 -0.01991 0.07349 0.05404 3.04722 D2 -0.18983 0.00522 -0.04825 0.17657 0.12787 -0.06196 D3 -0.07455 0.00087 -0.03863 0.03478 -0.00339 -0.07794 D4 3.02562 0.00189 -0.06696 0.13786 0.07044 3.09606 D5 0.65541 0.00076 -0.02654 0.01909 -0.00648 0.64892 D6 -2.44765 -0.00017 0.00059 -0.07626 -0.07568 -2.52333 D7 -2.44767 -0.00017 0.00059 -0.07622 -0.07563 -2.52331 D8 0.73246 -0.00110 0.02771 -0.17157 -0.14483 0.58763 D9 2.99325 0.00421 -0.01991 0.07344 0.05398 3.04723 D10 -0.07447 0.00087 -0.03862 0.03466 -0.00350 -0.07797 D11 -0.18979 0.00522 -0.04825 0.17656 0.12786 -0.06194 D12 3.02568 0.00189 -0.06695 0.13778 0.07037 3.09605 Item Value Threshold Converged? Maximum Force 0.071708 0.000450 NO RMS Force 0.018210 0.000300 NO Maximum Displacement 0.144461 0.001800 NO RMS Displacement 0.064188 0.001200 NO Predicted change in Energy=-9.559618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542811 -0.194250 -1.239016 2 6 0 0.898712 -0.943214 -0.185592 3 1 0 0.465216 0.901188 -1.189509 4 1 0 0.290797 -0.622519 -2.215533 5 6 0 0.901776 -2.399079 -0.185439 6 1 0 1.187026 -0.477684 0.770339 7 6 0 1.257621 -3.148269 -1.238731 8 1 0 0.613536 -2.864407 0.770614 9 1 0 1.335216 -4.243695 -1.188998 10 1 0 1.509551 -2.720201 -2.215359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340640 0.000000 3 H 1.099298 2.144199 0.000000 4 H 1.095678 2.143144 1.845218 0.000000 5 C 2.469849 1.455869 3.477141 2.765998 0.000000 6 H 2.129050 1.101656 2.502658 3.120838 2.164864 7 C 3.039273 2.469855 4.126552 2.875465 1.340648 8 H 3.342657 2.164864 4.247798 3.747971 1.101657 9 H 4.126550 3.477145 5.217924 3.906085 2.144204 10 H 2.875458 2.766001 3.906080 2.426032 2.143148 6 7 8 9 10 6 H 0.000000 7 C 3.342659 0.000000 8 H 2.454657 2.129058 0.000000 9 H 4.247800 1.099297 2.502666 0.000000 10 H 3.747972 1.095679 3.120844 1.845222 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517357 -0.493504 -0.083168 2 6 0 0.716103 0.559854 0.130716 3 1 0 2.608661 -0.443885 0.039504 4 1 0 1.142082 -1.470073 -0.408733 5 6 0 -0.716099 0.559856 -0.130720 6 1 0 1.121427 1.515842 0.498745 7 6 0 -1.517361 -0.493503 0.083173 8 1 0 -1.121421 1.515851 -0.498737 9 1 0 -2.608664 -0.443881 -0.039502 10 1 0 -1.142082 -1.470078 0.408717 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9211292 5.7519385 4.6285383 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 69.9096509219 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cis butadiene optimised am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 -0.001011 0.000002 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.497495137925E-01 A.U. after 11 cycles NFock= 10 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 0.002454652 -0.002311964 0.007785167 2 6 -0.007194338 0.001039041 -0.009175116 3 1 0.002657704 -0.001288727 0.000710751 4 1 -0.001510119 -0.001563181 -0.000536991 5 6 0.007197874 -0.001047158 -0.009181259 6 1 -0.000972677 0.000497212 0.001216203 7 6 -0.002459703 0.002320166 0.007791852 8 1 0.000972714 -0.000496960 0.001215020 9 1 -0.002656915 0.001288896 0.000710870 10 1 0.001510807 0.001562675 -0.000536496 ------------------------------------------------------------------- Cartesian Forces: Max 0.009181259 RMS 0.003882309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010105927 RMS 0.002855440 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.66D-03 DEPred=-9.56D-03 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 4.0363D+00 9.9723D-01 Trust test= 8.02D-01 RLast= 3.32D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00585 0.00632 0.00677 0.00678 0.00719 Eigenvalues --- 0.01845 0.02535 0.14910 0.15996 0.16000 Eigenvalues --- 0.16000 0.16401 0.16642 0.22001 0.24135 Eigenvalues --- 0.31348 0.31386 0.31682 0.31724 0.31877 Eigenvalues --- 0.31903 0.31927 0.44846 0.89639 RFO step: Lambda=-1.76316163D-03 EMin= 5.84795277D-03 Quartic linear search produced a step of -0.07156. Iteration 1 RMS(Cart)= 0.05180288 RMS(Int)= 0.00167217 Iteration 2 RMS(Cart)= 0.00369030 RMS(Int)= 0.00036107 Iteration 3 RMS(Cart)= 0.00000779 RMS(Int)= 0.00036102 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53344 -0.01009 -0.00680 -0.00363 -0.01043 2.52301 R2 2.07737 -0.00144 0.00011 -0.00413 -0.00402 2.07335 R3 2.07053 0.00144 -0.00089 0.00581 0.00491 2.07545 R4 2.75119 -0.00362 -0.00062 -0.01189 -0.01252 2.73868 R5 2.08183 0.00101 -0.00037 0.00393 0.00356 2.08538 R6 2.53346 -0.01011 -0.00680 -0.00365 -0.01045 2.52301 R7 2.08183 0.00101 -0.00037 0.00393 0.00356 2.08539 R8 2.07737 -0.00144 0.00011 -0.00413 -0.00402 2.07335 R9 2.07053 0.00144 -0.00089 0.00580 0.00491 2.07544 A1 2.14129 -0.00130 -0.00289 -0.00348 -0.00638 2.13491 A2 2.14480 -0.00037 0.00393 0.00341 0.00733 2.15213 A3 1.99698 0.00168 -0.00117 0.00035 -0.00084 1.99615 A4 2.16434 0.00161 0.00058 0.01077 0.01052 2.17486 A5 2.11206 -0.00092 0.00086 -0.00879 -0.00875 2.10331 A6 2.00637 -0.00067 -0.00145 -0.00003 -0.00231 2.00405 A7 2.16434 0.00161 0.00058 0.01077 0.01052 2.17486 A8 2.00637 -0.00067 -0.00145 -0.00003 -0.00231 2.00406 A9 2.11207 -0.00092 0.00086 -0.00879 -0.00875 2.10331 A10 2.14129 -0.00130 -0.00289 -0.00349 -0.00639 2.13491 A11 2.14480 -0.00037 0.00393 0.00341 0.00733 2.15213 A12 1.99699 0.00168 -0.00117 0.00034 -0.00084 1.99615 D1 3.04722 0.00238 -0.00387 0.14568 0.14170 -3.09426 D2 -0.06196 0.00155 -0.00915 0.06873 0.05969 -0.00227 D3 -0.07794 0.00165 0.00024 0.12413 0.12427 0.04633 D4 3.09606 0.00081 -0.00504 0.04719 0.04225 3.13832 D5 0.64892 -0.00112 0.00046 -0.15499 -0.15472 0.49420 D6 -2.52333 -0.00034 0.00542 -0.08238 -0.07697 -2.60029 D7 -2.52331 -0.00034 0.00541 -0.08242 -0.07700 -2.60031 D8 0.58763 0.00044 0.01036 -0.00981 0.00075 0.58838 D9 3.04723 0.00238 -0.00386 0.14562 0.14165 -3.09431 D10 -0.07797 0.00165 0.00025 0.12427 0.12441 0.04644 D11 -0.06194 0.00155 -0.00915 0.06864 0.05960 -0.00233 D12 3.09605 0.00082 -0.00504 0.04728 0.04236 3.13841 Item Value Threshold Converged? Maximum Force 0.010106 0.000450 NO RMS Force 0.002855 0.000300 NO Maximum Displacement 0.132652 0.001800 NO RMS Displacement 0.051033 0.001200 NO Predicted change in Energy=-1.085976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540414 -0.207716 -1.240826 2 6 0 0.855528 -0.947905 -0.175288 3 1 0 0.525819 0.888917 -1.209758 4 1 0 0.276341 -0.637000 -2.216631 5 6 0 0.944966 -2.394388 -0.175140 6 1 0 1.116846 -0.467467 0.783194 7 6 0 1.259969 -3.134799 -1.240552 8 1 0 0.683732 -2.874628 0.783465 9 1 0 1.274608 -4.231425 -1.209239 10 1 0 1.524038 -2.705719 -2.216449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335121 0.000000 3 H 1.097170 2.133718 0.000000 4 H 1.098278 2.144575 1.845117 0.000000 5 C 2.465945 1.449245 3.467883 2.775456 0.000000 6 H 2.120472 1.103538 2.482126 3.119959 2.158929 7 C 3.014228 2.465941 4.090259 2.856441 1.335117 8 H 3.351225 2.158931 4.261707 3.764774 1.103539 9 H 4.090265 3.467879 5.174803 3.864100 2.133712 10 H 2.856462 2.775455 3.864101 2.415853 2.144572 6 7 8 9 10 6 H 0.000000 7 C 3.351223 0.000000 8 H 2.445815 2.120468 0.000000 9 H 4.261697 1.097170 2.482117 0.000000 10 H 3.764762 1.098278 3.119956 1.845119 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505051 -0.498144 -0.078894 2 6 0 0.718792 0.567328 0.091731 3 1 0 2.584956 -0.466961 0.112456 4 1 0 1.133010 -1.474005 -0.418740 5 6 0 -0.718795 0.567327 -0.091726 6 1 0 1.141598 1.525872 0.438467 7 6 0 -1.505046 -0.498150 0.078875 8 1 0 -1.141605 1.525871 -0.438457 9 1 0 -2.584958 -0.466952 -0.112435 10 1 0 -1.133017 -1.473991 0.418795 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8037861 5.8381585 4.6522412 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 70.0125048660 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cis butadiene optimised am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000721 -0.000001 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.492714115211E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 -0.000148843 0.000315718 0.000012126 2 6 0.006022278 0.002574521 -0.002864343 3 1 -0.000914149 0.000405882 0.001130179 4 1 0.000359695 -0.001007187 0.000612847 5 6 -0.006026753 -0.002571789 -0.002860121 6 1 -0.001539722 0.000315276 0.001109226 7 6 0.000161425 -0.000318876 0.000011667 8 1 0.001539196 -0.000314633 0.001108778 9 1 0.000910976 -0.000405937 0.001128598 10 1 -0.000364104 0.001007024 0.000611043 ------------------------------------------------------------------- Cartesian Forces: Max 0.006026753 RMS 0.001978636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002366014 RMS 0.001070918 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 5 6 7 DE= -4.78D-04 DEPred=-1.09D-03 R= 4.40D-01 Trust test= 4.40D-01 RLast= 3.44D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00584 0.00634 0.00677 0.00677 0.00855 Eigenvalues --- 0.01993 0.03715 0.14766 0.15990 0.16000 Eigenvalues --- 0.16000 0.16287 0.16439 0.22003 0.23816 Eigenvalues --- 0.30964 0.31348 0.31682 0.31743 0.31877 Eigenvalues --- 0.31903 0.31961 0.45133 0.89535 RFO step: Lambda=-4.63012803D-04 EMin= 5.83626687D-03 Quartic linear search produced a step of -0.33345. Iteration 1 RMS(Cart)= 0.02204831 RMS(Int)= 0.00074953 Iteration 2 RMS(Cart)= 0.00099874 RMS(Int)= 0.00037118 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00037118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52301 -0.00139 0.00348 -0.00608 -0.00260 2.52041 R2 2.07335 0.00045 0.00134 -0.00092 0.00042 2.07377 R3 2.07545 -0.00024 -0.00164 0.00329 0.00165 2.07709 R4 2.73868 0.00237 0.00417 -0.00382 0.00035 2.73903 R5 2.08538 0.00074 -0.00119 0.00440 0.00321 2.08860 R6 2.52301 -0.00139 0.00348 -0.00608 -0.00260 2.52041 R7 2.08539 0.00074 -0.00119 0.00439 0.00321 2.08859 R8 2.07335 0.00045 0.00134 -0.00092 0.00042 2.07378 R9 2.07544 -0.00024 -0.00164 0.00329 0.00165 2.07709 A1 2.13491 -0.00032 0.00213 -0.00244 -0.00043 2.13448 A2 2.15213 -0.00108 -0.00244 -0.01062 -0.01319 2.13894 A3 1.99615 0.00140 0.00028 0.01303 0.01318 2.00932 A4 2.17486 0.00059 -0.00351 0.00303 -0.00134 2.17352 A5 2.10331 -0.00035 0.00292 0.00172 0.00378 2.10709 A6 2.00405 -0.00016 0.00077 -0.00216 -0.00225 2.00181 A7 2.17486 0.00060 -0.00351 0.00303 -0.00134 2.17352 A8 2.00406 -0.00016 0.00077 -0.00216 -0.00225 2.00181 A9 2.10331 -0.00035 0.00292 0.00172 0.00378 2.10709 A10 2.13491 -0.00032 0.00213 -0.00243 -0.00044 2.13447 A11 2.15213 -0.00108 -0.00244 -0.01062 -0.01319 2.13893 A12 1.99615 0.00140 0.00028 0.01302 0.01317 2.00932 D1 -3.09426 -0.00201 -0.04725 0.01047 -0.03682 -3.13108 D2 -0.00227 -0.00005 -0.01990 0.07702 0.05716 0.05488 D3 0.04633 -0.00112 -0.04144 -0.02808 -0.06955 -0.02322 D4 3.13832 0.00084 -0.01409 0.03847 0.02442 -3.12045 D5 0.49420 0.00150 0.05159 0.00761 0.05909 0.55329 D6 -2.60029 -0.00035 0.02566 -0.05562 -0.02995 -2.63025 D7 -2.60031 -0.00035 0.02568 -0.05565 -0.02997 -2.63028 D8 0.58838 -0.00220 -0.00025 -0.11888 -0.11902 0.46937 D9 -3.09431 -0.00200 -0.04723 0.01071 -0.03656 -3.13087 D10 0.04644 -0.00112 -0.04148 -0.02838 -0.06990 -0.02346 D11 -0.00233 -0.00005 -0.01987 0.07723 0.05739 0.05506 D12 3.13841 0.00083 -0.01412 0.03814 0.02406 -3.12072 Item Value Threshold Converged? Maximum Force 0.002366 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.055515 0.001800 NO RMS Displacement 0.022224 0.001200 NO Predicted change in Energy=-4.032664D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542843 -0.203244 -1.241746 2 6 0 0.872104 -0.946976 -0.184714 3 1 0 0.521279 0.893267 -1.203350 4 1 0 0.303872 -0.640723 -2.221357 5 6 0 0.928440 -2.395312 -0.184559 6 1 0 1.087469 -0.476390 0.791869 7 6 0 1.257693 -3.139271 -1.241435 8 1 0 0.713052 -2.865691 0.792117 9 1 0 1.279066 -4.235778 -1.202852 10 1 0 1.496443 -2.702011 -2.221197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333742 0.000000 3 H 1.097394 2.132415 0.000000 4 H 1.099151 2.136491 1.853842 0.000000 5 C 2.464040 1.449431 3.466765 2.759929 0.000000 6 H 2.122927 1.105237 2.485444 3.117782 2.158927 7 C 3.021799 2.464040 4.099404 2.848291 1.333742 8 H 3.354728 2.158927 4.260098 3.768148 1.105236 9 H 4.099375 3.466763 5.184722 3.861706 2.132411 10 H 2.848248 2.759930 3.861733 2.381414 2.136489 6 7 8 9 10 6 H 0.000000 7 C 3.354733 0.000000 8 H 2.418460 2.122926 0.000000 9 H 4.260121 1.097395 2.485440 0.000000 10 H 3.768186 1.099151 3.117781 1.853840 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508737 -0.495615 -0.080697 2 6 0 0.716953 0.561346 0.105793 3 1 0 2.590432 -0.457103 0.100213 4 1 0 1.122897 -1.475279 -0.396163 5 6 0 -0.716952 0.561347 -0.105789 6 1 0 1.139683 1.537985 0.404161 7 6 0 -1.508746 -0.495599 0.080747 8 1 0 -1.139671 1.537968 -0.404231 9 1 0 -2.590410 -0.457133 -0.100353 10 1 0 -1.122885 -1.475309 0.396045 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9617282 5.8261206 4.6502116 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 70.0265337806 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cis butadiene optimised am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000039 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.490560670843E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 0.003083280 0.000796038 -0.002281440 2 6 -0.003178797 0.001352409 0.001885773 3 1 -0.001205810 -0.000065274 0.000450789 4 1 -0.000462673 0.000448447 0.000647009 5 6 0.003183137 -0.001351190 0.001885949 6 1 0.000682734 0.000186634 -0.000701718 7 6 -0.003115545 -0.000798592 -0.002289846 8 1 -0.000679196 -0.000186474 -0.000700200 9 1 0.001217102 0.000065383 0.000453580 10 1 0.000475768 -0.000447381 0.000650105 ------------------------------------------------------------------- Cartesian Forces: Max 0.003183137 RMS 0.001516061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002758226 RMS 0.000866385 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -2.15D-04 DEPred=-4.03D-04 R= 5.34D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 4.0363D+00 6.0285D-01 Trust test= 5.34D-01 RLast= 2.01D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00499 0.00634 0.00677 0.00681 0.01590 Eigenvalues --- 0.02751 0.03323 0.14508 0.15992 0.16000 Eigenvalues --- 0.16000 0.16199 0.16650 0.22002 0.23484 Eigenvalues --- 0.31170 0.31348 0.31682 0.31792 0.31877 Eigenvalues --- 0.31903 0.32074 0.43700 0.89687 RFO step: Lambda=-2.77992971D-04 EMin= 4.98818678D-03 Quartic linear search produced a step of -0.31060. Iteration 1 RMS(Cart)= 0.01376756 RMS(Int)= 0.00042660 Iteration 2 RMS(Cart)= 0.00034876 RMS(Int)= 0.00031541 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00031541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52041 0.00125 0.00081 -0.00110 -0.00029 2.52012 R2 2.07377 -0.00003 -0.00013 0.00002 -0.00011 2.07366 R3 2.07709 -0.00065 -0.00051 0.00080 0.00029 2.07738 R4 2.73903 0.00276 -0.00011 0.00988 0.00977 2.74880 R5 2.08860 -0.00041 -0.00100 0.00247 0.00148 2.09007 R6 2.52041 0.00125 0.00081 -0.00109 -0.00029 2.52012 R7 2.08859 -0.00041 -0.00100 0.00247 0.00147 2.09007 R8 2.07378 -0.00003 -0.00013 0.00002 -0.00011 2.07366 R9 2.07709 -0.00065 -0.00051 0.00080 0.00029 2.07738 A1 2.13448 -0.00029 0.00014 -0.00055 -0.00110 2.13338 A2 2.13894 0.00042 0.00410 -0.01090 -0.00748 2.13145 A3 2.00932 -0.00009 -0.00409 0.01315 0.00838 2.01770 A4 2.17352 0.00107 0.00042 0.00536 0.00603 2.17955 A5 2.10709 -0.00087 -0.00117 -0.00121 -0.00213 2.10496 A6 2.00181 -0.00017 0.00070 -0.00418 -0.00323 1.99857 A7 2.17352 0.00107 0.00042 0.00536 0.00603 2.17955 A8 2.00181 -0.00018 0.00070 -0.00419 -0.00324 1.99857 A9 2.10709 -0.00087 -0.00117 -0.00121 -0.00213 2.10496 A10 2.13447 -0.00029 0.00014 -0.00053 -0.00110 2.13337 A11 2.13893 0.00042 0.00410 -0.01088 -0.00749 2.13145 A12 2.00932 -0.00009 -0.00409 0.01317 0.00837 2.01769 D1 -3.13108 -0.00076 0.01144 -0.03228 -0.02081 3.13130 D2 0.05488 -0.00150 -0.01775 -0.03124 -0.04900 0.00588 D3 -0.02322 0.00088 0.02160 0.03189 0.05351 0.03028 D4 -3.12045 0.00015 -0.00759 0.03293 0.02531 -3.09513 D5 0.55329 -0.00092 -0.01835 -0.04113 -0.05943 0.49386 D6 -2.63025 -0.00024 0.00930 -0.04225 -0.03295 -2.66319 D7 -2.63028 -0.00024 0.00931 -0.04206 -0.03275 -2.66303 D8 0.46937 0.00043 0.03697 -0.04318 -0.00627 0.46310 D9 -3.13087 -0.00077 0.01136 -0.03295 -0.02156 3.13075 D10 -0.02346 0.00090 0.02171 0.03239 0.05411 0.03065 D11 0.05506 -0.00150 -0.01783 -0.03172 -0.04955 0.00551 D12 -3.12072 0.00016 -0.00747 0.03363 0.02612 -3.09459 Item Value Threshold Converged? Maximum Force 0.002758 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.037519 0.001800 NO RMS Displacement 0.013748 0.001200 NO Predicted change in Energy=-1.984390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562353 -0.195704 -1.247559 2 6 0 0.865696 -0.944674 -0.186669 3 1 0 0.513497 0.899340 -1.196241 4 1 0 0.308315 -0.637477 -2.221608 5 6 0 0.934654 -2.397641 -0.186534 6 1 0 1.074779 -0.475313 0.792750 7 6 0 1.237839 -3.146817 -1.247326 8 1 0 0.725873 -2.866804 0.793042 9 1 0 1.287191 -4.241824 -1.195674 10 1 0 1.492064 -2.705217 -2.221405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333590 0.000000 3 H 1.097334 2.131588 0.000000 4 H 1.099304 2.132140 1.858840 0.000000 5 C 2.472430 1.454603 3.473754 2.762608 0.000000 6 H 2.122174 1.106018 2.482094 3.114501 2.161939 7 C 3.027433 2.472432 4.110799 2.847811 1.333591 8 H 3.365348 2.161936 4.264527 3.772581 1.106016 9 H 4.110860 3.473751 5.199055 3.873249 2.131585 10 H 2.847875 2.762608 3.873163 2.382606 2.132137 6 7 8 9 10 6 H 0.000000 7 C 3.365328 0.000000 8 H 2.416809 2.122173 0.000000 9 H 4.264452 1.097335 2.482085 0.000000 10 H 3.772496 1.099304 3.114490 1.858832 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512192 -0.498835 -0.068180 2 6 0 0.720918 0.561993 0.096117 3 1 0 2.598287 -0.447407 0.079784 4 1 0 1.123123 -1.472940 -0.397140 5 6 0 -0.720922 0.561982 -0.096149 6 1 0 1.145177 1.541468 0.385787 7 6 0 -1.512173 -0.498873 0.068086 8 1 0 -1.145220 1.541501 -0.385607 9 1 0 -2.598330 -0.447330 -0.079390 10 1 0 -1.123128 -1.472895 0.397319 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9963517 5.8014786 4.6255569 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 69.9823787474 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cis butadiene optimised am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000138 -0.000002 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.490052053523E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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 -0.002605554 -0.001089984 -0.000558852 2 6 0.000940397 -0.002935314 0.002132115 3 1 0.000450468 -0.000159798 -0.000421233 4 1 0.001377103 0.001310433 -0.000155187 5 6 -0.000945081 0.002935919 0.002134463 6 1 0.000237378 -0.000267904 -0.000999302 7 6 0.002669567 0.001094323 -0.000541404 8 1 -0.000246739 0.000265838 -0.001000503 9 1 -0.000475284 0.000157991 -0.000427582 10 1 -0.001402255 -0.001311504 -0.000162514 ------------------------------------------------------------------- Cartesian Forces: Max 0.002935919 RMS 0.001359791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003157986 RMS 0.000931156 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.09D-05 DEPred=-1.98D-04 R= 2.56D-01 Trust test= 2.56D-01 RLast= 1.38D-01 DXMaxT set to 2.40D+00 ITU= 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00355 0.00630 0.00677 0.00682 0.02643 Eigenvalues --- 0.02824 0.05198 0.14524 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.17271 0.22000 0.23075 Eigenvalues --- 0.31348 0.31518 0.31682 0.31786 0.31877 Eigenvalues --- 0.31903 0.32537 0.47247 0.88164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-6.85098172D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57434 0.42566 Iteration 1 RMS(Cart)= 0.01618658 RMS(Int)= 0.00026636 Iteration 2 RMS(Cart)= 0.00024007 RMS(Int)= 0.00007256 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52012 0.00111 0.00012 0.00068 0.00080 2.52092 R2 2.07366 -0.00020 0.00005 0.00005 0.00010 2.07376 R3 2.07738 -0.00071 -0.00012 -0.00167 -0.00179 2.07559 R4 2.74880 -0.00316 -0.00416 -0.00055 -0.00471 2.74409 R5 2.09007 -0.00095 -0.00063 -0.00125 -0.00188 2.08819 R6 2.52012 0.00111 0.00012 0.00068 0.00080 2.52092 R7 2.09007 -0.00095 -0.00063 -0.00125 -0.00188 2.08819 R8 2.07366 -0.00020 0.00005 0.00005 0.00010 2.07377 R9 2.07738 -0.00071 -0.00012 -0.00167 -0.00179 2.07559 A1 2.13338 -0.00033 0.00047 -0.00265 -0.00202 2.13136 A2 2.13145 0.00132 0.00319 0.00412 0.00747 2.13892 A3 2.01770 -0.00094 -0.00357 -0.00143 -0.00482 2.01288 A4 2.17955 -0.00012 -0.00257 0.00139 -0.00114 2.17841 A5 2.10496 -0.00006 0.00091 -0.00094 0.00001 2.10497 A6 1.99857 0.00019 0.00138 -0.00027 0.00115 1.99972 A7 2.17955 -0.00012 -0.00257 0.00138 -0.00114 2.17841 A8 1.99857 0.00019 0.00138 -0.00027 0.00115 1.99972 A9 2.10496 -0.00006 0.00091 -0.00094 0.00001 2.10497 A10 2.13337 -0.00033 0.00047 -0.00264 -0.00201 2.13136 A11 2.13145 0.00133 0.00319 0.00414 0.00749 2.13893 A12 2.01769 -0.00094 -0.00356 -0.00141 -0.00481 2.01288 D1 3.13130 0.00060 0.00886 -0.00219 0.00667 3.13796 D2 0.00588 0.00036 0.02086 -0.01587 0.00499 0.01088 D3 0.03028 -0.00113 -0.02278 -0.00332 -0.02609 0.00419 D4 -3.09513 -0.00136 -0.01077 -0.01699 -0.02776 -3.12290 D5 0.49386 -0.00044 0.02530 -0.03823 -0.01294 0.48092 D6 -2.66319 -0.00021 0.01402 -0.02496 -0.01094 -2.67413 D7 -2.66303 -0.00022 0.01394 -0.02530 -0.01136 -2.67440 D8 0.46310 0.00001 0.00267 -0.01204 -0.00937 0.45373 D9 3.13075 0.00062 0.00918 -0.00122 0.00795 3.13871 D10 0.03065 -0.00115 -0.02303 -0.00389 -0.02693 0.00373 D11 0.00551 0.00038 0.02109 -0.01526 0.00583 0.01134 D12 -3.09459 -0.00139 -0.01112 -0.01793 -0.02904 -3.12364 Item Value Threshold Converged? Maximum Force 0.003158 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.056099 0.001800 NO RMS Displacement 0.016187 0.001200 NO Predicted change in Energy=-1.076103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560108 -0.199731 -1.246651 2 6 0 0.861410 -0.946121 -0.182831 3 1 0 0.510311 0.895350 -1.195850 4 1 0 0.337948 -0.635094 -2.230262 5 6 0 0.939301 -2.396140 -0.182660 6 1 0 1.062330 -0.474977 0.796317 7 6 0 1.240619 -3.142781 -1.246300 8 1 0 0.738111 -2.867070 0.796536 9 1 0 1.289746 -4.237888 -1.195408 10 1 0 1.462378 -2.707676 -2.230116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334015 0.000000 3 H 1.097389 2.130843 0.000000 4 H 1.098356 2.136053 1.855257 0.000000 5 C 2.469834 1.452109 3.470517 2.766872 0.000000 6 H 2.121723 1.105024 2.480171 3.116175 2.159722 7 C 3.020702 2.469834 4.103949 2.841037 1.334015 8 H 3.364669 2.159723 4.263484 3.781977 1.105023 9 H 4.103866 3.470521 5.192076 3.867424 2.130847 10 H 2.840965 2.766878 3.867549 2.357952 2.136057 6 7 8 9 10 6 H 0.000000 7 C 3.364707 0.000000 8 H 2.413964 2.121724 0.000000 9 H 4.263589 1.097389 2.480179 0.000000 10 H 3.782100 1.098356 3.116182 1.855255 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508751 -0.499521 -0.069154 2 6 0 0.720144 0.564227 0.092509 3 1 0 2.594844 -0.448602 0.079413 4 1 0 1.120706 -1.483184 -0.366161 5 6 0 -0.720137 0.564244 -0.092457 6 1 0 1.147214 1.543432 0.375079 7 6 0 -1.508778 -0.499469 0.069276 8 1 0 -1.147145 1.543384 -0.375347 9 1 0 -2.594786 -0.448693 -0.079959 10 1 0 -1.120716 -1.483231 0.365934 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9322689 5.8275750 4.6324027 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 70.0063302020 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cis butadiene optimised am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000089 0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.488766209879E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-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 -0.000052648 -0.000004287 -0.000395069 2 6 0.000117494 -0.001103512 0.000904184 3 1 -0.000133010 -0.000011397 -0.000140503 4 1 0.000197142 0.000506718 -0.000021801 5 6 -0.000112907 0.001102553 0.000895714 6 1 -0.000069120 0.000104404 -0.000343081 7 6 -0.000031581 -0.000001313 -0.000414850 8 1 0.000082538 -0.000102585 -0.000339771 9 1 0.000165657 0.000013559 -0.000132084 10 1 -0.000163566 -0.000504140 -0.000012738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103512 RMS 0.000421810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000716625 RMS 0.000321462 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.29D-04 DEPred=-1.08D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.24D-02 DXNew= 4.0363D+00 1.8733D-01 Trust test= 1.19D+00 RLast= 6.24D-02 DXMaxT set to 2.40D+00 ITU= 1 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00309 0.00630 0.00677 0.00679 0.02296 Eigenvalues --- 0.02872 0.05202 0.14657 0.15864 0.15999 Eigenvalues --- 0.16000 0.16000 0.16453 0.22000 0.22511 Eigenvalues --- 0.31294 0.31348 0.31682 0.31764 0.31877 Eigenvalues --- 0.31903 0.32119 0.46655 0.90190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.63692839D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66400 -0.41255 -0.25145 Iteration 1 RMS(Cart)= 0.03839206 RMS(Int)= 0.00067949 Iteration 2 RMS(Cart)= 0.00097646 RMS(Int)= 0.00005781 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00005781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52092 0.00072 0.00046 0.00035 0.00081 2.52173 R2 2.07376 -0.00001 0.00004 0.00004 0.00008 2.07384 R3 2.07559 -0.00022 -0.00112 -0.00007 -0.00119 2.07440 R4 2.74409 -0.00051 -0.00067 -0.00153 -0.00220 2.74188 R5 2.08819 -0.00027 -0.00088 0.00022 -0.00066 2.08754 R6 2.52092 0.00071 0.00046 0.00034 0.00080 2.52173 R7 2.08819 -0.00027 -0.00088 0.00022 -0.00066 2.08753 R8 2.07377 -0.00001 0.00004 0.00004 0.00008 2.07384 R9 2.07559 -0.00022 -0.00112 -0.00008 -0.00119 2.07440 A1 2.13136 -0.00008 -0.00162 -0.00115 -0.00291 2.12845 A2 2.13892 0.00050 0.00308 0.00029 0.00323 2.14216 A3 2.01288 -0.00042 -0.00110 0.00093 -0.00031 2.01257 A4 2.17841 0.00038 0.00076 0.00335 0.00408 2.18249 A5 2.10497 -0.00044 -0.00053 -0.00293 -0.00350 2.10147 A6 1.99972 0.00006 -0.00005 -0.00044 -0.00053 1.99920 A7 2.17841 0.00038 0.00076 0.00336 0.00409 2.18250 A8 1.99972 0.00006 -0.00005 -0.00048 -0.00056 1.99917 A9 2.10497 -0.00044 -0.00053 -0.00294 -0.00350 2.10147 A10 2.13136 -0.00008 -0.00161 -0.00119 -0.00292 2.12844 A11 2.13893 0.00050 0.00309 0.00024 0.00320 2.14213 A12 2.01288 -0.00042 -0.00109 0.00090 -0.00031 2.01256 D1 3.13796 -0.00005 -0.00081 0.00505 0.00424 -3.14098 D2 0.01088 -0.00011 -0.00901 0.00695 -0.00205 0.00882 D3 0.00419 -0.00016 -0.00387 -0.00504 -0.00891 -0.00472 D4 -3.12290 -0.00023 -0.01207 -0.00314 -0.01520 -3.13810 D5 0.48092 -0.00024 -0.02353 -0.04688 -0.07042 0.41050 D6 -2.67413 -0.00020 -0.01555 -0.05268 -0.06823 -2.74237 D7 -2.67440 -0.00018 -0.01578 -0.04870 -0.06448 -2.73888 D8 0.45373 -0.00014 -0.00780 -0.05450 -0.06229 0.39144 D9 3.13871 -0.00009 -0.00014 -0.00625 -0.00639 3.13231 D10 0.00373 -0.00014 -0.00427 0.00224 -0.00203 0.00169 D11 0.01134 -0.00014 -0.00859 -0.00014 -0.00873 0.00261 D12 -3.12364 -0.00019 -0.01272 0.00835 -0.00437 -3.12801 Item Value Threshold Converged? Maximum Force 0.000717 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.112223 0.001800 NO RMS Displacement 0.038422 0.001200 NO Predicted change in Energy=-3.221266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571117 -0.198910 -1.249179 2 6 0 0.847782 -0.947685 -0.179818 3 1 0 0.506696 0.895093 -1.191203 4 1 0 0.397334 -0.627173 -2.244867 5 6 0 0.949818 -2.395035 -0.179908 6 1 0 1.012769 -0.476076 0.805410 7 6 0 1.225151 -3.143776 -1.249631 8 1 0 0.789482 -2.866409 0.806198 9 1 0 1.298637 -4.237113 -1.189913 10 1 0 1.403477 -2.715045 -2.244313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334444 0.000000 3 H 1.097431 2.129571 0.000000 4 H 1.097726 2.137769 1.854578 0.000000 5 C 2.471785 1.450943 3.470450 2.773920 0.000000 6 H 2.119720 1.104676 2.474404 3.115409 2.158059 7 C 3.016619 2.471785 4.102688 2.830029 1.334440 8 H 3.374583 2.158038 4.268311 3.804859 1.104674 9 H 4.103642 3.470432 5.192948 3.867421 2.129562 10 H 2.830909 2.773896 3.866051 2.317656 2.137751 6 7 8 9 10 6 H 0.000000 7 C 3.374155 0.000000 8 H 2.400740 2.119711 0.000000 9 H 4.267135 1.097430 2.474374 0.000000 10 H 3.803478 1.097726 3.115368 1.854574 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507274 -0.502119 -0.060661 2 6 0 0.721170 0.567226 0.078202 3 1 0 2.595281 -0.444070 0.070579 4 1 0 1.116811 -1.497864 -0.307711 5 6 0 -0.721243 0.567042 -0.078898 6 1 0 1.155853 1.552514 0.324310 7 6 0 -1.506972 -0.502698 0.058996 8 1 0 -1.156617 1.553088 -0.320697 9 1 0 -2.595943 -0.443052 -0.063224 10 1 0 -1.116760 -1.497322 0.310911 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8943220 5.8471698 4.6224503 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 70.0114480624 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cis butadiene optimised am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000217 -0.000034 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.488285042407E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 0.000916633 0.000091152 0.000046853 2 6 0.000153803 -0.000522773 0.000207857 3 1 -0.000371806 0.000051073 -0.000212647 4 1 -0.000372394 0.000246102 -0.000132863 5 6 -0.000215251 0.000527496 0.000290781 6 1 -0.000281679 0.000209168 0.000048133 7 6 0.000228916 0.000003362 0.000275202 8 1 0.000100707 -0.000236859 0.000011677 9 1 -0.000071156 -0.000083590 -0.000304459 10 1 -0.000087773 -0.000285131 -0.000230534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916633 RMS 0.000292678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429169 RMS 0.000228934 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -4.81D-05 DEPred=-3.22D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 4.0363D+00 4.0508D-01 Trust test= 1.49D+00 RLast= 1.35D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00080 0.00633 0.00677 0.01233 0.02596 Eigenvalues --- 0.02871 0.05128 0.14560 0.15011 0.16000 Eigenvalues --- 0.16000 0.16000 0.17322 0.22000 0.22370 Eigenvalues --- 0.31348 0.31472 0.31682 0.31836 0.31877 Eigenvalues --- 0.31903 0.32545 0.47156 0.91304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-9.20962872D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78565 1.28967 -0.60414 -0.47117 Iteration 1 RMS(Cart)= 0.06894919 RMS(Int)= 0.00227189 Iteration 2 RMS(Cart)= 0.00315260 RMS(Int)= 0.00016348 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00016346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52173 0.00042 0.00055 0.00030 0.00086 2.52259 R2 2.07384 0.00006 0.00004 0.00009 0.00013 2.07397 R3 2.07440 0.00008 -0.00153 0.00007 -0.00146 2.07294 R4 2.74188 0.00007 0.00001 -0.00255 -0.00254 2.73934 R5 2.08754 0.00009 -0.00118 0.00094 -0.00025 2.08729 R6 2.52173 0.00043 0.00056 0.00030 0.00086 2.52258 R7 2.08753 0.00010 -0.00118 0.00095 -0.00023 2.08730 R8 2.07384 0.00006 0.00004 0.00008 0.00013 2.07397 R9 2.07440 0.00008 -0.00153 0.00007 -0.00147 2.07294 A1 2.12845 0.00017 -0.00207 -0.00217 -0.00459 2.12386 A2 2.14216 0.00026 0.00382 0.00045 0.00391 2.14606 A3 2.01257 -0.00043 -0.00117 0.00186 0.00034 2.01291 A4 2.18249 0.00018 0.00074 0.00689 0.00755 2.19004 A5 2.10147 -0.00031 -0.00024 -0.00608 -0.00640 2.09507 A6 1.99920 0.00013 -0.00018 -0.00092 -0.00118 1.99802 A7 2.18250 0.00017 0.00074 0.00687 0.00752 2.19002 A8 1.99917 0.00015 -0.00016 -0.00082 -0.00107 1.99809 A9 2.10147 -0.00032 -0.00024 -0.00607 -0.00640 2.09507 A10 2.12844 0.00017 -0.00205 -0.00213 -0.00457 2.12387 A11 2.14213 0.00027 0.00383 0.00052 0.00396 2.14609 A12 2.01256 -0.00043 -0.00117 0.00192 0.00036 2.01292 D1 -3.14098 -0.00035 -0.00355 -0.02157 -0.02512 3.11709 D2 0.00882 -0.00021 -0.01728 -0.00422 -0.02149 -0.01267 D3 -0.00472 0.00021 -0.00094 0.01115 0.01021 0.00549 D4 -3.13810 0.00035 -0.01467 0.02850 0.01383 -3.12427 D5 0.41050 -0.00006 -0.02682 -0.10088 -0.12772 0.28278 D6 -2.74237 -0.00004 -0.01266 -0.10282 -0.11547 -2.85783 D7 -2.73888 -0.00020 -0.01383 -0.11735 -0.13119 -2.87007 D8 0.39144 -0.00017 0.00033 -0.11929 -0.11894 0.27250 D9 3.13231 0.00014 -0.00024 0.01967 0.01941 -3.13146 D10 0.00169 -0.00012 -0.00302 -0.01603 -0.01907 -0.01737 D11 0.00261 0.00011 -0.01520 0.02168 0.00649 0.00910 D12 -3.12801 -0.00015 -0.01799 -0.01402 -0.03199 3.12319 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000229 0.000300 YES Maximum Displacement 0.198235 0.001800 NO RMS Displacement 0.069105 0.001200 NO Predicted change in Energy=-6.784256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605819 -0.193774 -1.254786 2 6 0 0.833225 -0.949158 -0.177924 3 1 0 0.484237 0.894431 -1.180426 4 1 0 0.499982 -0.609959 -2.264187 5 6 0 0.977596 -2.391548 -0.177215 6 1 0 0.915424 -0.480490 0.818879 7 6 0 1.209366 -3.147525 -1.252725 8 1 0 0.879244 -2.860931 0.817792 9 1 0 1.298795 -4.239068 -1.181769 10 1 0 1.298575 -2.734106 -2.264864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334897 0.000000 3 H 1.097498 2.127351 0.000000 4 H 1.096951 2.139766 1.854178 0.000000 5 C 2.475801 1.449598 3.470951 2.785252 0.000000 6 H 2.116163 1.104546 2.464458 3.113623 2.155971 7 C 3.014783 2.475782 4.107122 2.822326 1.334893 8 H 3.388816 2.156026 4.272196 3.835272 1.104551 9 H 4.104870 3.471019 5.197723 3.870422 2.127353 10 H 2.820187 2.785302 3.873685 2.269306 2.139778 6 7 8 9 10 6 H 0.000000 7 C 3.389840 0.000000 8 H 2.380716 2.116166 0.000000 9 H 4.275099 1.097497 2.464454 0.000000 10 H 3.838627 1.096950 3.113630 1.854186 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506465 -0.506772 -0.038464 2 6 0 0.722885 0.569891 0.055071 3 1 0 2.599267 -0.432207 0.030287 4 1 0 1.115112 -1.516191 -0.215148 5 6 0 -0.722712 0.570334 -0.052551 6 1 0 1.170023 1.566729 0.217559 7 6 0 -1.507179 -0.505376 0.044396 8 1 0 -1.168178 1.565312 -0.230349 9 1 0 -2.597730 -0.434614 -0.056548 10 1 0 -1.115244 -1.517491 0.203489 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8836423 5.8623776 4.6027411 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 70.0079405015 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cis butadiene optimised am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000183 0.000106 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.488451784155E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-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 -0.001647297 -0.000331198 0.001098124 2 6 0.000325954 -0.000018843 -0.000128388 3 1 0.000741046 0.000277474 -0.000618125 4 1 0.000480951 0.000145360 -0.000581812 5 6 -0.000104348 0.000035765 -0.000318687 6 1 0.000050298 0.000297316 0.000335818 7 6 -0.002420502 -0.000135965 0.000539241 8 1 0.000586499 -0.000195997 0.000428567 9 1 0.000828263 -0.000112707 -0.000400496 10 1 0.001159136 0.000038794 -0.000354243 ------------------------------------------------------------------- Cartesian Forces: Max 0.002420502 RMS 0.000710228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001161475 RMS 0.000473847 Search for a local minimum. Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= 1.67D-05 DEPred=-6.78D-05 R=-2.46D-01 Trust test=-2.46D-01 RLast= 2.54D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00634 0.00677 0.02028 0.02766 Eigenvalues --- 0.03994 0.05204 0.14582 0.14962 0.16000 Eigenvalues --- 0.16000 0.16002 0.17457 0.22002 0.22711 Eigenvalues --- 0.31349 0.31509 0.31682 0.31801 0.31877 Eigenvalues --- 0.31903 0.32774 0.46809 0.91219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.78852298D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44174 1.37614 -1.25450 0.30223 0.13438 Iteration 1 RMS(Cart)= 0.01048747 RMS(Int)= 0.00013475 Iteration 2 RMS(Cart)= 0.00010912 RMS(Int)= 0.00006105 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52259 0.00021 -0.00013 0.00009 -0.00003 2.52255 R2 2.07397 0.00015 -0.00004 0.00025 0.00021 2.07419 R3 2.07294 0.00043 0.00059 0.00055 0.00114 2.07408 R4 2.73934 0.00037 0.00036 0.00088 0.00124 2.74059 R5 2.08729 0.00043 0.00022 0.00081 0.00103 2.08832 R6 2.52258 0.00022 -0.00013 0.00014 0.00000 2.52259 R7 2.08730 0.00042 0.00021 0.00082 0.00103 2.08833 R8 2.07397 0.00015 -0.00004 0.00026 0.00022 2.07419 R9 2.07294 0.00044 0.00059 0.00056 0.00114 2.07408 A1 2.12386 0.00055 0.00121 0.00196 0.00330 2.12717 A2 2.14606 0.00003 -0.00180 0.00127 -0.00040 2.14566 A3 2.01291 -0.00055 0.00054 -0.00323 -0.00256 2.01035 A4 2.19004 -0.00039 -0.00119 -0.00062 -0.00179 2.18825 A5 2.09507 0.00007 0.00100 -0.00059 0.00042 2.09549 A6 1.99802 0.00032 0.00016 0.00122 0.00140 1.99942 A7 2.19002 -0.00034 -0.00117 -0.00066 -0.00180 2.18822 A8 1.99809 0.00026 0.00007 0.00126 0.00137 1.99946 A9 2.09507 0.00008 0.00099 -0.00061 0.00041 2.09548 A10 2.12387 0.00055 0.00119 0.00193 0.00327 2.12714 A11 2.14609 0.00002 -0.00185 0.00132 -0.00038 2.14571 A12 2.01292 -0.00054 0.00052 -0.00326 -0.00259 2.01033 D1 3.11709 0.00085 0.01738 0.00220 0.01957 3.13666 D2 -0.01267 0.00065 0.01473 0.00143 0.01615 0.00348 D3 0.00549 -0.00040 -0.00878 0.00216 -0.00663 -0.00114 D4 -3.12427 -0.00060 -0.01144 0.00139 -0.01004 -3.13431 D5 0.28278 0.00007 0.02734 -0.01401 0.01334 0.29612 D6 -2.85783 -0.00031 0.01786 -0.01295 0.00490 -2.85293 D7 -2.87007 0.00025 0.02986 -0.01328 0.01659 -2.85348 D8 0.27250 -0.00013 0.02038 -0.01223 0.00815 0.28065 D9 -3.13146 -0.00086 -0.01664 0.00278 -0.01385 3.13787 D10 -0.01737 0.00076 0.01346 0.00235 0.01582 -0.00156 D11 0.00910 -0.00046 -0.00665 0.00167 -0.00498 0.00412 D12 3.12319 0.00116 0.02345 0.00124 0.02468 -3.13531 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.028557 0.001800 NO RMS Displacement 0.010496 0.001200 NO Predicted change in Energy=-5.415633D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596432 -0.195689 -1.253131 2 6 0 0.830659 -0.949349 -0.176546 3 1 0 0.496304 0.895303 -1.186328 4 1 0 0.486712 -0.613870 -2.261949 5 6 0 0.970235 -2.392873 -0.176360 6 1 0 0.926140 -0.478551 0.818671 7 6 0 1.204402 -3.146790 -1.252797 8 1 0 0.874272 -2.863507 0.818894 9 1 0 1.303419 -4.237879 -1.185886 10 1 0 1.313686 -2.728924 -2.261793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334878 0.000000 3 H 1.097612 2.129364 0.000000 4 H 1.097555 2.140036 1.853282 0.000000 5 C 2.475233 1.450256 3.472282 2.783581 0.000000 6 H 2.116857 1.105090 2.468249 3.114744 2.157929 7 C 3.013076 2.475227 4.104185 2.819424 1.334895 8 H 3.389356 2.157963 4.276964 3.834405 1.105095 9 H 4.104101 3.472276 5.196247 3.867604 2.129367 10 H 2.819420 2.783605 3.867784 2.270977 2.140075 6 7 8 9 10 6 H 0.000000 7 C 3.389382 0.000000 8 H 2.385520 2.116870 0.000000 9 H 4.277047 1.097613 2.468240 0.000000 10 H 3.834531 1.097556 3.114776 1.853274 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505902 -0.505938 -0.043315 2 6 0 0.722930 0.570576 0.056545 3 1 0 2.597715 -0.439022 0.047340 4 1 0 1.113197 -1.514806 -0.223857 5 6 0 -0.722919 0.570612 -0.056424 6 1 0 1.169926 1.565848 0.232193 7 6 0 -1.505923 -0.505897 0.043466 8 1 0 -1.169868 1.565810 -0.232641 9 1 0 -2.597652 -0.439099 -0.048309 10 1 0 -1.113252 -1.514843 0.223649 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8517322 5.8653290 4.6056490 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 70.0039569444 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cis butadiene optimised am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000032 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.487898530288E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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 0.000163540 -0.000141027 0.000327663 2 6 0.000121352 -0.000203397 0.000068185 3 1 -0.000034390 0.000021472 -0.000224003 4 1 -0.000100537 0.000107455 -0.000149999 5 6 -0.000120204 0.000189745 0.000033570 6 1 -0.000097285 -0.000006232 -0.000013613 7 6 -0.000279002 0.000134202 0.000329599 8 1 0.000119276 0.000014218 -0.000014493 9 1 0.000082622 -0.000016423 -0.000217089 10 1 0.000144628 -0.000100013 -0.000139821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329599 RMS 0.000152294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273515 RMS 0.000112978 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -5.53D-05 DEPred=-5.42D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 2.0182D+00 1.4881D-01 Trust test= 1.02D+00 RLast= 4.96D-02 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00633 0.00677 0.02303 0.02824 Eigenvalues --- 0.04824 0.05131 0.14202 0.14679 0.16000 Eigenvalues --- 0.16000 0.16002 0.16335 0.22002 0.22035 Eigenvalues --- 0.31348 0.31371 0.31683 0.31815 0.31877 Eigenvalues --- 0.31903 0.32149 0.47427 0.91355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.09015145D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57193 -0.20880 -0.49825 0.15938 -0.02426 Iteration 1 RMS(Cart)= 0.01654352 RMS(Int)= 0.00011980 Iteration 2 RMS(Cart)= 0.00017777 RMS(Int)= 0.00001354 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52255 0.00003 0.00020 -0.00004 0.00016 2.52271 R2 2.07419 0.00001 0.00016 -0.00008 0.00008 2.07427 R3 2.07408 0.00011 0.00024 0.00006 0.00030 2.07438 R4 2.74059 -0.00023 -0.00003 -0.00080 -0.00083 2.73976 R5 2.08832 -0.00002 0.00054 -0.00056 -0.00002 2.08830 R6 2.52259 0.00000 0.00022 -0.00017 0.00005 2.52264 R7 2.08833 -0.00003 0.00055 -0.00060 -0.00005 2.08828 R8 2.07419 0.00001 0.00016 -0.00008 0.00008 2.07427 R9 2.07408 0.00010 0.00024 0.00005 0.00029 2.07437 A1 2.12717 0.00020 0.00057 0.00074 0.00128 2.12845 A2 2.14566 0.00008 0.00094 0.00021 0.00111 2.14678 A3 2.01035 -0.00027 -0.00141 -0.00095 -0.00240 2.00795 A4 2.18825 -0.00015 0.00114 -0.00036 0.00078 2.18903 A5 2.09549 0.00006 -0.00161 0.00072 -0.00090 2.09459 A6 1.99942 0.00009 0.00047 -0.00035 0.00012 1.99954 A7 2.18822 -0.00015 0.00112 -0.00031 0.00081 2.18903 A8 1.99946 0.00008 0.00050 -0.00041 0.00008 1.99954 A9 2.09548 0.00006 -0.00161 0.00072 -0.00090 2.09459 A10 2.12714 0.00020 0.00056 0.00078 0.00130 2.12845 A11 2.14571 0.00007 0.00097 0.00013 0.00107 2.14678 A12 2.01033 -0.00027 -0.00142 -0.00092 -0.00238 2.00795 D1 3.13666 -0.00001 0.00166 -0.00017 0.00149 3.13815 D2 0.00348 0.00002 0.00183 -0.00069 0.00114 0.00463 D3 -0.00114 0.00004 0.00049 0.00153 0.00202 0.00088 D4 -3.13431 0.00007 0.00066 0.00101 0.00167 -3.13265 D5 0.29612 0.00001 -0.02955 -0.00204 -0.03159 0.26453 D6 -2.85293 -0.00004 -0.03017 -0.00284 -0.03301 -2.88594 D7 -2.85348 -0.00002 -0.02972 -0.00154 -0.03126 -2.88474 D8 0.28065 -0.00007 -0.03034 -0.00234 -0.03268 0.24797 D9 3.13787 -0.00007 0.00018 -0.00109 -0.00091 3.13697 D10 -0.00156 0.00007 0.00174 -0.00017 0.00157 0.00002 D11 0.00412 -0.00002 0.00083 -0.00025 0.00058 0.00470 D12 -3.13531 0.00012 0.00239 0.00067 0.00306 -3.13225 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.046248 0.001800 NO RMS Displacement 0.016541 0.001200 NO Predicted change in Energy=-2.722167D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603043 -0.195377 -1.253597 2 6 0 0.825258 -0.950150 -0.175144 3 1 0 0.495694 0.895009 -1.187387 4 1 0 0.510136 -0.610919 -2.265361 5 6 0 0.974645 -2.392250 -0.175034 6 1 0 0.901949 -0.480258 0.822112 7 6 0 1.197284 -3.147122 -1.253282 8 1 0 0.898745 -2.861905 0.822385 9 1 0 1.305696 -4.237385 -1.186763 10 1 0 1.289812 -2.731772 -2.265154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334962 0.000000 3 H 1.097656 2.130225 0.000000 4 H 1.097713 2.140885 1.852041 0.000000 5 C 2.475407 1.449817 3.472798 2.785387 0.000000 6 H 2.116381 1.105079 2.468701 3.114976 2.157615 7 C 3.010966 2.475372 4.103095 2.815813 1.334922 8 H 3.392272 2.157607 4.279723 3.840850 1.105070 9 H 4.103171 3.472767 5.195918 3.866205 2.130191 10 H 2.815705 2.785342 3.865973 2.259627 2.140842 6 7 8 9 10 6 H 0.000000 7 C 3.392145 0.000000 8 H 2.381649 2.116333 0.000000 9 H 4.279556 1.097657 2.468650 0.000000 10 H 3.840698 1.097707 3.114925 1.852039 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505012 -0.506663 -0.038596 2 6 0 0.723123 0.571692 0.050409 3 1 0 2.597592 -0.440323 0.043361 4 1 0 1.111790 -1.518469 -0.201684 5 6 0 -0.723165 0.571630 -0.050682 6 1 0 1.172678 1.568997 0.206878 7 6 0 -1.504963 -0.506715 0.038650 8 1 0 -1.172864 1.569000 -0.206263 9 1 0 -2.597621 -0.440327 -0.042236 10 1 0 -1.111619 -1.518545 0.201262 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8298986 5.8735637 4.6040042 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 70.0059440568 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cis butadiene optimised am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000048 -0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.487858510928E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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 0.000042009 -0.000099088 0.000111800 2 6 0.000002768 0.000156842 -0.000056235 3 1 -0.000014287 -0.000010305 -0.000044154 4 1 -0.000011241 0.000024314 -0.000027829 5 6 0.000042017 -0.000115670 0.000003082 6 1 -0.000025129 0.000012132 0.000011135 7 6 -0.000028987 0.000068180 0.000069935 8 1 -0.000006022 -0.000018156 0.000015442 9 1 -0.000007118 0.000006725 -0.000048517 10 1 0.000005991 -0.000024973 -0.000034659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156842 RMS 0.000053838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102356 RMS 0.000042583 Search for a local minimum. Step number 14 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -4.00D-06 DEPred=-2.72D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 2.0182D+00 1.9387D-01 Trust test= 1.47D+00 RLast= 6.46D-02 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00649 0.00681 0.02370 0.02846 Eigenvalues --- 0.05047 0.05372 0.12509 0.14746 0.16000 Eigenvalues --- 0.16000 0.16002 0.16130 0.21999 0.22140 Eigenvalues --- 0.31350 0.31443 0.31672 0.31818 0.31878 Eigenvalues --- 0.31903 0.32261 0.47380 0.91743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.58897954D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98237 0.19536 -0.05052 -0.16028 0.03306 Iteration 1 RMS(Cart)= 0.00642802 RMS(Int)= 0.00001873 Iteration 2 RMS(Cart)= 0.00002730 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52271 -0.00008 0.00007 -0.00019 -0.00011 2.52260 R2 2.07427 -0.00001 0.00005 -0.00004 0.00001 2.07428 R3 2.07438 0.00002 0.00005 0.00002 0.00007 2.07444 R4 2.73976 0.00008 -0.00001 0.00021 0.00019 2.73995 R5 2.08830 0.00001 0.00017 -0.00009 0.00008 2.08838 R6 2.52264 -0.00002 0.00008 -0.00002 0.00006 2.52269 R7 2.08828 0.00002 0.00018 -0.00007 0.00010 2.08838 R8 2.07427 -0.00001 0.00005 -0.00004 0.00002 2.07429 R9 2.07437 0.00002 0.00005 0.00003 0.00008 2.07445 A1 2.12845 0.00004 0.00008 0.00023 0.00030 2.12875 A2 2.14678 0.00002 0.00030 0.00013 0.00043 2.14721 A3 2.00795 -0.00005 -0.00036 -0.00036 -0.00073 2.00722 A4 2.18903 -0.00010 0.00049 -0.00051 -0.00001 2.18901 A5 2.09459 0.00004 -0.00061 0.00036 -0.00025 2.09434 A6 1.99954 0.00006 0.00011 0.00013 0.00025 1.99979 A7 2.18903 -0.00010 0.00049 -0.00049 0.00000 2.18902 A8 1.99954 0.00006 0.00012 0.00013 0.00025 1.99979 A9 2.09459 0.00004 -0.00061 0.00038 -0.00023 2.09436 A10 2.12845 0.00004 0.00007 0.00024 0.00031 2.12875 A11 2.14678 0.00002 0.00031 0.00013 0.00043 2.14721 A12 2.00795 -0.00006 -0.00036 -0.00037 -0.00074 2.00721 D1 3.13815 -0.00002 0.00012 -0.00101 -0.00089 3.13726 D2 0.00463 0.00000 0.00018 0.00085 0.00103 0.00566 D3 0.00088 0.00000 0.00038 -0.00199 -0.00161 -0.00073 D4 -3.13265 0.00001 0.00045 -0.00013 0.00032 -3.13233 D5 0.26453 -0.00001 -0.01099 -0.00120 -0.01220 0.25234 D6 -2.88594 0.00001 -0.01098 0.00107 -0.00991 -2.89585 D7 -2.88474 -0.00003 -0.01106 -0.00297 -0.01403 -2.89877 D8 0.24797 -0.00001 -0.01105 -0.00070 -0.01175 0.23623 D9 3.13697 0.00002 0.00023 0.00139 0.00162 3.13859 D10 0.00002 0.00001 0.00043 0.00171 0.00214 0.00215 D11 0.00470 0.00000 0.00022 -0.00100 -0.00078 0.00392 D12 -3.13225 -0.00001 0.00041 -0.00067 -0.00027 -3.13252 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.019032 0.001800 NO RMS Displacement 0.006427 0.001200 NO Predicted change in Energy=-5.199735D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605422 -0.195520 -1.253734 2 6 0 0.824190 -0.950145 -0.174547 3 1 0 0.493886 0.894469 -1.187810 4 1 0 0.520207 -0.610274 -2.266536 5 6 0 0.977532 -2.391933 -0.174336 6 1 0 0.892647 -0.480445 0.823446 7 6 0 1.194659 -3.147086 -1.253548 8 1 0 0.907699 -2.861489 0.823632 9 1 0 1.305073 -4.237182 -1.187448 10 1 0 1.280947 -2.732524 -2.266341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334902 0.000000 3 H 1.097662 2.130353 0.000000 4 H 1.097748 2.141107 1.851647 0.000000 5 C 2.475439 1.449919 3.472965 2.785813 0.000000 6 H 2.116213 1.105122 2.468714 3.115053 2.157906 7 C 3.009808 2.475488 4.102386 2.813618 1.334952 8 H 3.393260 2.157908 4.280696 3.842819 1.105125 9 H 4.102309 3.473014 5.195370 3.864571 2.130404 10 H 2.813911 2.785876 3.864942 2.254478 2.141156 6 7 8 9 10 6 H 0.000000 7 C 3.393536 0.000000 8 H 2.381091 2.116268 0.000000 9 H 4.280988 1.097665 2.468782 0.000000 10 H 3.843100 1.097751 3.115105 1.851645 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504417 -0.507074 -0.037078 2 6 0 0.723387 0.572104 0.048547 3 1 0 2.597369 -0.441073 0.040145 4 1 0 1.110497 -1.519944 -0.191907 5 6 0 -0.723320 0.572216 -0.047907 6 1 0 1.174314 1.570166 0.196305 7 6 0 -1.504486 -0.507005 0.036701 8 1 0 -1.173963 1.570116 -0.197634 9 1 0 -2.597357 -0.440982 -0.041688 10 1 0 -1.110845 -1.519730 0.193201 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8170189 5.8773893 4.6037289 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 70.0066726010 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cis butadiene optimised am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000025 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.487855454097E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-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 0.000083966 0.000000607 -0.000033892 2 6 -0.000096408 -0.000002034 0.000055940 3 1 -0.000010310 -0.000006565 0.000002358 4 1 -0.000015726 -0.000003191 0.000003752 5 6 -0.000069439 -0.000060980 -0.000043401 6 1 0.000040532 -0.000016201 -0.000017984 7 6 0.000067845 0.000053799 0.000041244 8 1 0.000033389 0.000025963 -0.000014370 9 1 -0.000008754 0.000009070 0.000002367 10 1 -0.000025095 -0.000000468 0.000003985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096408 RMS 0.000039034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068247 RMS 0.000023661 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 Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -3.06D-07 DEPred=-5.20D-07 R= 5.88D-01 Trust test= 5.88D-01 RLast= 2.44D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 -1 1 1 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00675 0.01566 0.02229 0.02772 Eigenvalues --- 0.05001 0.05263 0.12097 0.14620 0.15999 Eigenvalues --- 0.16000 0.16002 0.16118 0.21465 0.22004 Eigenvalues --- 0.31350 0.31426 0.31700 0.31875 0.31902 Eigenvalues --- 0.32196 0.32623 0.48005 0.90904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.31185084D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.44151 0.70629 -0.10370 -0.00207 -0.04202 Iteration 1 RMS(Cart)= 0.00198846 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52260 0.00001 0.00012 -0.00012 0.00000 2.52260 R2 2.07428 -0.00001 0.00002 -0.00002 0.00000 2.07428 R3 2.07444 0.00000 0.00000 0.00002 0.00002 2.07446 R4 2.73995 -0.00003 -0.00028 0.00034 0.00006 2.74001 R5 2.08838 -0.00002 -0.00001 0.00002 0.00001 2.08838 R6 2.52269 -0.00007 0.00001 -0.00006 -0.00004 2.52265 R7 2.08838 -0.00003 -0.00003 0.00003 0.00001 2.08839 R8 2.07429 -0.00001 0.00002 -0.00002 0.00000 2.07428 R9 2.07445 -0.00001 -0.00001 0.00003 0.00002 2.07447 A1 2.12875 0.00000 -0.00003 0.00009 0.00007 2.12882 A2 2.14721 0.00000 0.00007 0.00002 0.00010 2.14730 A3 2.00722 0.00000 -0.00005 -0.00012 -0.00017 2.00706 A4 2.18901 -0.00003 0.00036 -0.00040 -0.00004 2.18897 A5 2.09434 0.00003 -0.00024 0.00025 0.00000 2.09435 A6 1.99979 0.00000 -0.00011 0.00016 0.00005 1.99984 A7 2.18902 -0.00003 0.00036 -0.00040 -0.00004 2.18898 A8 1.99979 0.00000 -0.00011 0.00015 0.00004 1.99983 A9 2.09436 0.00003 -0.00026 0.00025 -0.00001 2.09435 A10 2.12875 0.00000 -0.00003 0.00009 0.00007 2.12882 A11 2.14721 0.00000 0.00007 0.00003 0.00010 2.14730 A12 2.00721 0.00001 -0.00004 -0.00012 -0.00016 2.00705 D1 3.13726 0.00001 0.00053 0.00024 0.00077 3.13803 D2 0.00566 -0.00003 -0.00060 -0.00074 -0.00134 0.00432 D3 -0.00073 0.00004 0.00133 0.00034 0.00168 0.00094 D4 -3.13233 -0.00001 0.00021 -0.00064 -0.00043 -3.13276 D5 0.25234 -0.00001 -0.00264 -0.00098 -0.00362 0.24872 D6 -2.89585 -0.00004 -0.00398 -0.00150 -0.00548 -2.90133 D7 -2.89877 0.00003 -0.00156 -0.00004 -0.00161 -2.90038 D8 0.23623 0.00000 -0.00291 -0.00056 -0.00347 0.23276 D9 3.13859 -0.00001 -0.00084 0.00028 -0.00056 3.13803 D10 0.00215 -0.00004 -0.00106 -0.00055 -0.00162 0.00054 D11 0.00392 0.00002 0.00057 0.00082 0.00140 0.00532 D12 -3.13252 0.00000 0.00034 -0.00001 0.00034 -3.13218 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.006127 0.001800 NO RMS Displacement 0.001988 0.001200 NO Predicted change in Energy=-2.935074D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606361 -0.195542 -1.253859 2 6 0 0.822816 -0.950318 -0.174308 3 1 0 0.494453 0.894418 -1.188068 4 1 0 0.522697 -0.610127 -2.266870 5 6 0 0.977332 -2.392012 -0.174174 6 1 0 0.890173 -0.480637 0.823772 7 6 0 1.194110 -3.146973 -1.253561 8 1 0 0.910619 -2.861426 0.824078 9 1 0 1.305998 -4.236923 -1.187571 10 1 0 1.277704 -2.732588 -2.266663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334904 0.000000 3 H 1.097663 2.130394 0.000000 4 H 1.097758 2.141172 1.851558 0.000000 5 C 2.475443 1.449951 3.473007 2.785890 0.000000 6 H 2.116218 1.105125 2.468780 3.115105 2.157973 7 C 3.009384 2.475468 4.102029 2.813037 1.334929 8 H 3.393719 2.157967 4.281155 3.843539 1.105127 9 H 4.102029 3.473031 5.195119 3.864207 2.130421 10 H 2.813019 2.785923 3.864197 2.252749 2.141198 6 7 8 9 10 6 H 0.000000 7 C 3.393676 0.000000 8 H 2.380877 2.116244 0.000000 9 H 4.281133 1.097664 2.468815 0.000000 10 H 3.843470 1.097760 3.115130 1.851557 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504247 -0.507153 -0.036337 2 6 0 0.723424 0.572320 0.047451 3 1 0 2.597241 -0.441258 0.040383 4 1 0 1.110257 -1.520202 -0.189891 5 6 0 -0.723407 0.572314 -0.047627 6 1 0 1.174491 1.570442 0.194390 7 6 0 -1.504257 -0.507151 0.036421 8 1 0 -1.174517 1.570523 -0.193860 9 1 0 -2.597252 -0.441267 -0.040316 10 1 0 -1.110256 -1.520216 0.189845 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8127121 5.8787913 4.6038021 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 70.0072796799 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cis butadiene optimised am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000008 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.487853820943E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022870 0.000006122 -0.000033193 2 6 0.000025591 -0.000019382 0.000024291 3 1 0.000005607 -0.000004036 0.000011012 4 1 0.000005251 -0.000004961 0.000010319 5 6 0.000047350 0.000004618 0.000013708 6 1 -0.000011318 -0.000027069 -0.000017191 7 6 -0.000027702 0.000010156 -0.000011716 8 1 -0.000023719 0.000021864 -0.000024950 9 1 0.000008111 0.000007437 0.000014462 10 1 -0.000006300 0.000005251 0.000013259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047350 RMS 0.000018675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049285 RMS 0.000015620 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 8 9 10 11 12 13 14 15 16 DE= -1.63D-07 DEPred=-2.94D-07 R= 5.56D-01 Trust test= 5.56D-01 RLast= 8.26D-03 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 -1 1 1 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00707 0.02054 0.02662 0.02742 Eigenvalues --- 0.04897 0.05210 0.12867 0.14359 0.15999 Eigenvalues --- 0.16000 0.16003 0.16451 0.21524 0.22009 Eigenvalues --- 0.31350 0.31484 0.31710 0.31875 0.31903 Eigenvalues --- 0.32195 0.33106 0.48792 0.89521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.66807312D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.67803 0.25661 0.15667 -0.10216 0.01086 Iteration 1 RMS(Cart)= 0.00161922 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52260 0.00001 0.00002 0.00005 0.00007 2.52267 R2 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 R3 2.07446 -0.00001 0.00000 -0.00003 -0.00002 2.07444 R4 2.74001 -0.00005 -0.00012 0.00003 -0.00009 2.73992 R5 2.08838 -0.00003 -0.00002 -0.00003 -0.00005 2.08833 R6 2.52265 -0.00003 0.00002 -0.00006 -0.00004 2.52261 R7 2.08839 -0.00003 -0.00002 -0.00004 -0.00006 2.08833 R8 2.07428 -0.00001 0.00001 -0.00001 0.00000 2.07428 R9 2.07447 -0.00001 0.00000 -0.00003 -0.00003 2.07444 A1 2.12882 -0.00001 0.00004 -0.00010 -0.00006 2.12876 A2 2.14730 0.00000 0.00005 0.00002 0.00007 2.14737 A3 2.00706 0.00001 -0.00009 0.00008 -0.00001 2.00705 A4 2.18897 0.00000 0.00010 0.00001 0.00012 2.18909 A5 2.09435 0.00002 -0.00007 0.00004 -0.00003 2.09432 A6 1.99984 -0.00002 -0.00004 -0.00005 -0.00009 1.99975 A7 2.18898 0.00000 0.00011 0.00000 0.00011 2.18909 A8 1.99983 -0.00001 -0.00004 -0.00003 -0.00007 1.99976 A9 2.09435 0.00002 -0.00007 0.00003 -0.00003 2.09431 A10 2.12882 -0.00001 0.00004 -0.00011 -0.00007 2.12875 A11 2.14730 -0.00001 0.00004 0.00002 0.00006 2.14737 A12 2.00705 0.00002 -0.00009 0.00009 0.00000 2.00706 D1 3.13803 0.00000 -0.00027 0.00045 0.00019 3.13822 D2 0.00432 0.00001 0.00029 0.00022 0.00052 0.00483 D3 0.00094 -0.00001 -0.00018 0.00022 0.00004 0.00099 D4 -3.13276 0.00000 0.00038 -0.00001 0.00037 -3.13240 D5 0.24872 -0.00001 -0.00107 -0.00206 -0.00313 0.24559 D6 -2.90133 0.00001 -0.00065 -0.00178 -0.00243 -2.90376 D7 -2.90038 -0.00001 -0.00160 -0.00184 -0.00344 -2.90382 D8 0.23276 0.00000 -0.00119 -0.00156 -0.00274 0.23001 D9 3.13803 0.00000 0.00014 -0.00045 -0.00031 3.13772 D10 0.00054 0.00001 0.00035 -0.00035 0.00000 0.00054 D11 0.00532 -0.00002 -0.00029 -0.00075 -0.00104 0.00427 D12 -3.13218 -0.00001 -0.00008 -0.00065 -0.00073 -3.13291 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005003 0.001800 NO RMS Displacement 0.001619 0.001200 NO Predicted change in Energy=-4.736192D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606980 -0.195463 -1.253940 2 6 0 0.822469 -0.950390 -0.174257 3 1 0 0.494404 0.894419 -1.187978 4 1 0 0.524958 -0.609773 -2.267186 5 6 0 0.978001 -2.391925 -0.174117 6 1 0 0.887802 -0.480941 0.824037 7 6 0 1.193464 -3.147042 -1.253632 8 1 0 0.912630 -2.861189 0.824259 9 1 0 1.306497 -4.236858 -1.187403 10 1 0 1.275057 -2.732968 -2.267007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334941 0.000000 3 H 1.097664 2.130394 0.000000 4 H 1.097747 2.141234 1.851544 0.000000 5 C 2.475504 1.449901 3.473015 2.786081 0.000000 6 H 2.116210 1.105097 2.468720 3.115110 2.157848 7 C 3.009282 2.475473 4.101999 2.812814 1.334907 8 H 3.393881 2.157850 4.281192 3.843981 1.105096 9 H 4.102027 3.472984 5.195142 3.864256 2.130360 10 H 2.812750 2.786041 3.864151 2.251800 2.141201 6 7 8 9 10 6 H 0.000000 7 C 3.393852 0.000000 8 H 2.380378 2.116178 0.000000 9 H 4.281134 1.097662 2.468679 0.000000 10 H 3.843975 1.097745 3.115079 1.851545 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504225 -0.507211 -0.035907 2 6 0 0.723414 0.572391 0.046931 3 1 0 2.597265 -0.441125 0.040012 4 1 0 1.110220 -1.520507 -0.187689 5 6 0 -0.723444 0.572366 -0.046952 6 1 0 1.174605 1.570740 0.191724 7 6 0 -1.504200 -0.507231 0.035927 8 1 0 -1.174666 1.570685 -0.191845 9 1 0 -2.597267 -0.441126 -0.039536 10 1 0 -1.110131 -1.520556 0.187341 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8121140 5.8793224 4.6036085 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 70.0076462434 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cis butadiene optimised am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000002 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.487853496621E-01 A.U. after 9 cycles NFock= 8 Conv=0.29D-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 -0.000002402 -0.000011420 0.000008890 2 6 -0.000015811 0.000026673 -0.000022746 3 1 -0.000002428 -0.000004944 0.000010983 4 1 0.000011068 -0.000007871 0.000007398 5 6 -0.000007524 0.000000405 0.000013371 6 1 0.000008848 -0.000006423 -0.000004109 7 6 0.000013293 -0.000013459 -0.000027503 8 1 0.000004299 0.000008383 0.000000553 9 1 -0.000009338 0.000000384 0.000007702 10 1 -0.000000004 0.000008273 0.000005461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027503 RMS 0.000011408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036769 RMS 0.000009177 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 8 9 10 11 12 13 14 15 16 17 DE= -3.24D-08 DEPred=-4.74D-08 R= 6.85D-01 Trust test= 6.85D-01 RLast= 6.11D-03 DXMaxT set to 1.20D+00 ITU= 0 0 0 1 1 -1 1 1 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.01163 0.02085 0.02686 0.02751 Eigenvalues --- 0.05039 0.05209 0.13107 0.13680 0.16000 Eigenvalues --- 0.16002 0.16024 0.16239 0.21543 0.22013 Eigenvalues --- 0.31329 0.31363 0.31683 0.31876 0.31903 Eigenvalues --- 0.32073 0.37119 0.49602 0.88052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.77378653D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.74852 0.24412 0.07070 -0.05911 -0.00423 Iteration 1 RMS(Cart)= 0.00090830 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52267 -0.00004 -0.00002 -0.00001 -0.00003 2.52264 R2 2.07428 0.00000 0.00000 -0.00001 -0.00001 2.07428 R3 2.07444 0.00000 0.00001 -0.00003 -0.00001 2.07443 R4 2.73992 0.00000 0.00003 -0.00007 -0.00004 2.73988 R5 2.08833 -0.00001 0.00002 -0.00005 -0.00003 2.08830 R6 2.52261 0.00001 0.00001 0.00002 0.00004 2.52265 R7 2.08833 0.00000 0.00002 -0.00005 -0.00003 2.08830 R8 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 R9 2.07444 0.00000 0.00001 -0.00003 -0.00001 2.07443 A1 2.12876 -0.00001 0.00004 -0.00009 -0.00005 2.12871 A2 2.14737 -0.00001 0.00001 -0.00002 0.00000 2.14737 A3 2.00705 0.00002 -0.00005 0.00011 0.00005 2.00710 A4 2.18909 0.00000 -0.00003 0.00007 0.00004 2.18913 A5 2.09432 0.00001 -0.00001 0.00002 0.00001 2.09433 A6 1.99975 0.00000 0.00004 -0.00009 -0.00005 1.99970 A7 2.18909 0.00000 -0.00002 0.00007 0.00004 2.18913 A8 1.99976 -0.00001 0.00003 -0.00009 -0.00006 1.99970 A9 2.09431 0.00001 -0.00001 0.00002 0.00001 2.09433 A10 2.12875 -0.00001 0.00004 -0.00009 -0.00005 2.12871 A11 2.14737 -0.00001 0.00002 -0.00001 0.00000 2.14737 A12 2.00706 0.00001 -0.00006 0.00010 0.00005 2.00710 D1 3.13822 0.00000 -0.00010 -0.00028 -0.00039 3.13783 D2 0.00483 -0.00001 -0.00005 -0.00042 -0.00047 0.00437 D3 0.00099 -0.00001 -0.00012 -0.00026 -0.00038 0.00061 D4 -3.13240 -0.00001 -0.00006 -0.00040 -0.00046 -3.13286 D5 0.24559 0.00000 -0.00009 -0.00159 -0.00169 0.24391 D6 -2.90376 0.00000 -0.00012 -0.00149 -0.00160 -2.90536 D7 -2.90382 0.00000 -0.00014 -0.00146 -0.00161 -2.90543 D8 0.23001 0.00000 -0.00017 -0.00136 -0.00153 0.22849 D9 3.13772 0.00001 0.00018 0.00021 0.00039 3.13811 D10 0.00054 0.00000 0.00015 0.00019 0.00034 0.00088 D11 0.00427 0.00001 0.00020 0.00010 0.00030 0.00458 D12 -3.13291 0.00000 0.00018 0.00008 0.00026 -3.13265 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003022 0.001800 NO RMS Displacement 0.000908 0.001200 YES Predicted change in Energy=-1.409720D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607293 -0.195451 -1.253979 2 6 0 0.822235 -0.950412 -0.174233 3 1 0 0.493904 0.894336 -1.187879 4 1 0 0.526557 -0.609636 -2.267370 5 6 0 0.978323 -2.391867 -0.174081 6 1 0 0.886697 -0.481064 0.824148 7 6 0 1.193110 -3.147074 -1.253690 8 1 0 0.913942 -2.860996 0.824408 9 1 0 1.306252 -4.236874 -1.187392 10 1 0 1.273950 -2.733091 -2.267156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334923 0.000000 3 H 1.097661 2.130346 0.000000 4 H 1.097739 2.141210 1.851566 0.000000 5 C 2.475497 1.449881 3.472978 2.786090 0.000000 6 H 2.116188 1.105082 2.468656 3.115079 2.157782 7 C 3.009196 2.475500 4.101977 2.812549 1.334927 8 H 3.393944 2.157782 4.281150 3.844188 1.105082 9 H 4.101961 3.472981 5.195115 3.864083 2.130350 10 H 2.812575 2.786094 3.864135 2.251146 2.141214 6 7 8 9 10 6 H 0.000000 7 C 3.393952 0.000000 8 H 2.380088 2.116192 0.000000 9 H 4.281172 1.097662 2.468661 0.000000 10 H 3.844184 1.097739 3.115082 1.851566 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504173 -0.507267 -0.035683 2 6 0 0.723443 0.572411 0.046632 3 1 0 2.597263 -0.441057 0.039351 4 1 0 1.110046 -1.520706 -0.186131 5 6 0 -0.723437 0.572418 -0.046603 6 1 0 1.174706 1.570844 0.190501 7 6 0 -1.504178 -0.507260 0.035666 8 1 0 -1.174690 1.570854 -0.190492 9 1 0 -2.597252 -0.441071 -0.039623 10 1 0 -1.110075 -1.520678 0.186322 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8115684 5.8797178 4.6035604 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 70.0079882549 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cis butadiene optimised am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.487853414222E-01 A.U. after 8 cycles NFock= 7 Conv=0.96D-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 -0.000008268 0.000005489 -0.000004677 2 6 -0.000000194 0.000016318 -0.000007198 3 1 0.000006397 -0.000000255 0.000004065 4 1 0.000000755 -0.000005655 0.000002194 5 6 0.000002956 -0.000019527 -0.000013651 6 1 -0.000001261 0.000002976 0.000006630 7 6 0.000008680 -0.000002619 -0.000000056 8 1 -0.000002380 -0.000003120 0.000005786 9 1 -0.000000681 0.000001269 0.000004934 10 1 -0.000006005 0.000005123 0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019527 RMS 0.000006802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019040 RMS 0.000004914 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 8 9 10 11 12 13 14 15 16 17 18 DE= -8.24D-09 DEPred=-1.41D-08 R= 5.85D-01 Trust test= 5.85D-01 RLast= 3.39D-03 DXMaxT set to 1.20D+00 ITU= 0 0 0 0 1 1 -1 1 1 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.01653 0.02022 0.02682 0.02731 Eigenvalues --- 0.05052 0.05261 0.10928 0.13447 0.16000 Eigenvalues --- 0.16003 0.16027 0.16328 0.21650 0.22013 Eigenvalues --- 0.31351 0.31494 0.31876 0.31902 0.32006 Eigenvalues --- 0.32542 0.37963 0.53991 0.87301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.63195009D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.76521 0.23827 -0.00087 -0.01470 0.01209 Iteration 1 RMS(Cart)= 0.00023241 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52264 0.00000 0.00001 -0.00003 -0.00002 2.52262 R2 2.07428 0.00000 0.00000 -0.00001 0.00000 2.07427 R3 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 R4 2.73988 0.00002 0.00001 0.00003 0.00004 2.73992 R5 2.08830 0.00001 0.00001 0.00001 0.00001 2.08831 R6 2.52265 -0.00001 -0.00001 0.00001 0.00000 2.52264 R7 2.08830 0.00001 0.00000 0.00001 0.00001 2.08832 R8 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 R9 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A1 2.12871 0.00000 0.00001 -0.00002 -0.00002 2.12869 A2 2.14737 -0.00001 0.00000 -0.00005 -0.00005 2.14732 A3 2.00710 0.00001 0.00000 0.00007 0.00007 2.00717 A4 2.18913 0.00000 -0.00001 -0.00002 -0.00003 2.18910 A5 2.09433 0.00000 0.00000 0.00003 0.00003 2.09436 A6 1.99970 0.00000 0.00001 -0.00001 0.00000 1.99970 A7 2.18913 0.00000 -0.00001 -0.00002 -0.00003 2.18910 A8 1.99970 0.00000 0.00001 -0.00001 0.00000 1.99970 A9 2.09433 0.00000 0.00000 0.00004 0.00004 2.09436 A10 2.12871 0.00000 0.00001 -0.00002 -0.00002 2.12869 A11 2.14737 -0.00001 -0.00001 -0.00005 -0.00005 2.14732 A12 2.00710 0.00001 0.00000 0.00007 0.00007 2.00717 D1 3.13783 0.00001 0.00010 0.00008 0.00019 3.13802 D2 0.00437 0.00000 0.00010 0.00011 0.00021 0.00457 D3 0.00061 0.00000 0.00011 0.00000 0.00011 0.00072 D4 -3.13286 0.00000 0.00010 0.00003 0.00013 -3.13273 D5 0.24391 0.00000 0.00052 -0.00008 0.00044 0.24435 D6 -2.90536 0.00000 0.00047 -0.00009 0.00039 -2.90498 D7 -2.90543 0.00000 0.00053 -0.00011 0.00042 -2.90501 D8 0.22849 0.00000 0.00048 -0.00011 0.00037 0.22885 D9 3.13811 0.00000 -0.00011 0.00002 -0.00010 3.13801 D10 0.00088 0.00000 -0.00011 -0.00008 -0.00019 0.00069 D11 0.00458 0.00000 -0.00006 0.00002 -0.00004 0.00454 D12 -3.13265 0.00000 -0.00006 -0.00008 -0.00014 -3.13279 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000756 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-3.151395D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3349 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0977 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4499 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1051 -DE/DX = 0.0 ! ! R6 R(5,7) 1.3349 -DE/DX = 0.0 ! ! R7 R(5,8) 1.1051 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.9659 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0351 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.9985 -DE/DX = 0.0 ! ! A4 A(1,2,5) 125.428 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.9961 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.5744 -DE/DX = 0.0 ! ! A7 A(2,5,7) 125.4279 -DE/DX = 0.0 ! ! A8 A(2,5,8) 114.5745 -DE/DX = 0.0 ! ! A9 A(7,5,8) 119.9962 -DE/DX = 0.0 ! ! A10 A(5,7,9) 121.9659 -DE/DX = 0.0 ! ! A11 A(5,7,10) 123.0351 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9985 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.7844 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.2502 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0347 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.4995 -DE/DX = 0.0 ! ! D5 D(1,2,5,7) 13.9748 -DE/DX = 0.0 ! ! D6 D(1,2,5,8) -166.4651 -DE/DX = 0.0 ! ! D7 D(6,2,5,7) -166.4688 -DE/DX = 0.0 ! ! D8 D(6,2,5,8) 13.0913 -DE/DX = 0.0 ! ! D9 D(2,5,7,9) 179.8004 -DE/DX = 0.0 ! ! D10 D(2,5,7,10) 0.0505 -DE/DX = 0.0 ! ! D11 D(8,5,7,9) 0.2624 -DE/DX = 0.0 ! ! D12 D(8,5,7,10) -179.4875 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607293 -0.195451 -1.253979 2 6 0 0.822235 -0.950412 -0.174233 3 1 0 0.493904 0.894336 -1.187879 4 1 0 0.526557 -0.609636 -2.267370 5 6 0 0.978323 -2.391867 -0.174081 6 1 0 0.886697 -0.481064 0.824148 7 6 0 1.193110 -3.147074 -1.253690 8 1 0 0.913942 -2.860996 0.824408 9 1 0 1.306252 -4.236874 -1.187392 10 1 0 1.273950 -2.733091 -2.267156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334923 0.000000 3 H 1.097661 2.130346 0.000000 4 H 1.097739 2.141210 1.851566 0.000000 5 C 2.475497 1.449881 3.472978 2.786090 0.000000 6 H 2.116188 1.105082 2.468656 3.115079 2.157782 7 C 3.009196 2.475500 4.101977 2.812549 1.334927 8 H 3.393944 2.157782 4.281150 3.844188 1.105082 9 H 4.101961 3.472981 5.195115 3.864083 2.130350 10 H 2.812575 2.786094 3.864135 2.251146 2.141214 6 7 8 9 10 6 H 0.000000 7 C 3.393952 0.000000 8 H 2.380088 2.116192 0.000000 9 H 4.281172 1.097662 2.468661 0.000000 10 H 3.844184 1.097739 3.115082 1.851566 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504173 -0.507267 -0.035683 2 6 0 0.723443 0.572411 0.046632 3 1 0 2.597263 -0.441057 0.039351 4 1 0 1.110046 -1.520706 -0.186131 5 6 0 -0.723437 0.572418 -0.046603 6 1 0 1.174706 1.570844 0.190501 7 6 0 -1.504178 -0.507260 0.035666 8 1 0 -1.174690 1.570854 -0.190492 9 1 0 -2.597252 -0.441071 -0.039623 10 1 0 -1.110075 -1.520678 0.186322 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8115684 5.8797178 4.6035604 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32748 -1.12529 -0.88743 -0.70175 -0.61902 Alpha occ. eigenvalues -- -0.55060 -0.51613 -0.45257 -0.43705 -0.43599 Alpha occ. eigenvalues -- -0.34455 Alpha virt. eigenvalues -- 0.01796 0.08357 0.14490 0.14594 0.15715 Alpha virt. eigenvalues -- 0.16974 0.18688 0.18992 0.20824 0.21069 Alpha virt. eigenvalues -- 0.21956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208329 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136753 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887342 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887839 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136754 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.879736 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.208331 0.000000 0.000000 0.000000 8 H 0.000000 0.879735 0.000000 0.000000 9 H 0.000000 0.000000 0.887342 0.000000 10 H 0.000000 0.000000 0.000000 0.887839 Mulliken charges: 1 1 C -0.208329 2 C -0.136753 3 H 0.112658 4 H 0.112161 5 C -0.136754 6 H 0.120264 7 C -0.208331 8 H 0.120265 9 H 0.112658 10 H 0.112161 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016490 2 C -0.016490 5 C -0.016488 7 C 0.016488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0355 Z= 0.0000 Tot= 0.0355 N-N= 7.000798825486D+01 E-N=-1.117238368695D+02 KE=-1.339885098974D+01 1|1| IMPERIAL COLLEGE-CHWS-139|FOpt|RAM1|ZDO|C4H6|YLC11|14-Mar-2014|0| |# opt am1 geom=connectivity||Title Card Required||0,1|C,0.607293378,- 0.1954507508,-1.2539787986|C,0.8222353857,-0.9504119175,-0.1742326398| H,0.4939040883,0.8943355705,-1.1878789403|H,0.5265574529,-0.6096358715 ,-2.267370372|C,0.9783227888,-2.3918665824,-0.1740806076|H,0.886696663 4,-0.4810638445,0.8241476292|C,1.1931095533,-3.1470741645,-1.253690361 6|H,0.9139417162,-2.8609959038,0.8244079279|H,1.3062517078,-4.23687437 92,-1.1873920768|H,1.2739497057,-2.7330911963,-2.2671564604||Version=E M64W-G09RevD.01|State=1-A|HF=0.0487853|RMSD=9.591e-009|RMSF=6.802e-006 |Dipole=-0.0000146,-0.0000025,-0.0139501|PG=C01 [X(C4H6)]||@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 12:47:42 2014.