Entering Link 1 = C:\G09W\l1.exe PID= 5056. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Cope\rr1210Buta dieneopt1.chk ---------------------------------- # opt am1 geom=connectivity nosymm ---------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Butadiene optimisation ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.49562 -0.51539 0.09684 H 1.09346 -1.53646 0.07016 H 2.5892 -0.44911 0.1643 C 0.72344 0.57238 0.04685 H 1.18257 1.57734 0.06878 C -0.72344 0.57237 -0.04684 H -1.18257 1.57734 -0.06879 C -1.49562 -0.51539 -0.09684 H -1.09346 -1.53646 -0.07015 H -2.5892 -0.44911 -0.16433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 estimate D2E/DX2 ! ! R2 R(1,3) 1.0977 estimate D2E/DX2 ! ! R3 R(1,4) 1.3349 estimate D2E/DX2 ! ! R4 R(4,5) 1.1051 estimate D2E/DX2 ! ! R5 R(4,6) 1.4499 estimate D2E/DX2 ! ! R6 R(6,7) 1.1051 estimate D2E/DX2 ! ! R7 R(6,8) 1.3349 estimate D2E/DX2 ! ! R8 R(8,9) 1.0977 estimate D2E/DX2 ! ! R9 R(8,10) 1.0977 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.0025 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.0325 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.9646 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.9968 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.4268 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.5749 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.5747 estimate D2E/DX2 ! ! A8 A(4,6,8) 125.4269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.9969 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.0322 estimate D2E/DX2 ! ! A11 A(6,8,10) 121.9646 estimate D2E/DX2 ! ! A12 A(9,8,10) 115.0028 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.4947 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0397 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.2595 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.794 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 179.5572 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -0.8862 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 179.5567 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0409 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 179.796 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -179.4942 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.261 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 1.495624 -0.515393 0.096844 2 1 0 1.093461 -1.536462 0.070162 3 1 0 2.589201 -0.449107 0.164299 4 6 0 0.723436 0.572376 0.046845 5 1 0 1.182566 1.577338 0.068783 6 6 0 -0.723439 0.572374 -0.046842 7 1 0 -1.182566 1.577335 -0.068786 8 6 0 -1.495624 -0.515392 -0.096843 9 1 0 -1.093456 -1.536459 -0.070146 10 1 0 -2.589198 -0.449108 -0.164331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097738 0.000000 3 H 1.097659 1.851605 0.000000 4 C 1.334921 2.141182 2.130329 0.000000 5 H 2.116203 3.115075 2.468648 1.105093 0.000000 6 C 2.475504 2.786037 3.472980 1.449905 2.157817 7 H 3.402888 3.859448 4.288010 2.157813 2.369130 8 C 2.997512 2.788159 4.093701 2.475503 3.402889 9 H 2.788153 2.191413 3.846981 2.786031 3.859444 10 H 4.093700 3.846986 5.188817 3.472977 4.288010 6 7 8 9 10 6 C 0.000000 7 H 1.105091 0.000000 8 C 1.334918 2.116199 0.000000 9 H 2.141176 3.115070 1.097739 0.000000 10 H 2.130326 2.468646 1.097658 1.851607 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 20.7018191 5.9219925 4.6047616 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0317259592 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Simple Huckel Guess. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.488099094998E-01 A.U. after 12 cycles Convg = 0.2351D-08 -V/T = 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.32788 -1.12481 -0.88829 -0.70098 -0.61986 Alpha occ. eigenvalues -- -0.55148 -0.51369 -0.44842 -0.44168 -0.43766 Alpha occ. eigenvalues -- -0.34385 Alpha virt. eigenvalues -- 0.01717 0.08495 0.14493 0.14522 0.15737 Alpha virt. eigenvalues -- 0.16926 0.18713 0.18942 0.20800 0.21071 Alpha virt. eigenvalues -- 0.21983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208199 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888018 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887231 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136534 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880018 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136533 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.880019 0.000000 0.000000 0.000000 8 C 0.000000 4.208199 0.000000 0.000000 9 H 0.000000 0.000000 0.888018 0.000000 10 H 0.000000 0.000000 0.000000 0.887231 Mulliken atomic charges: 1 1 C -0.208199 2 H 0.111982 3 H 0.112769 4 C -0.136534 5 H 0.119982 6 C -0.136533 7 H 0.119981 8 C -0.208199 9 H 0.111982 10 H 0.112769 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016552 4 C -0.016552 6 C -0.016552 8 C 0.016552 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0419 Z= 0.0000 Tot= 0.0419 N-N= 7.003172595920D+01 E-N=-1.117690640804D+02 KE=-1.339958099258D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000396892 -0.000063453 -0.000201024 2 1 0.000217378 -0.000049619 0.000227126 3 1 -0.000009490 -0.000007760 0.000105979 4 6 -0.000348045 0.000196344 -0.000806698 5 1 0.000054530 -0.000075703 0.000339561 6 6 0.000351470 0.000199859 0.000807148 7 1 -0.000055250 -0.000074471 -0.000339773 8 6 -0.000398206 -0.000067335 0.000199922 9 1 -0.000217903 -0.000049858 -0.000227199 10 1 0.000008624 -0.000008003 -0.000105044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807148 RMS 0.000288902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000963018 RMS 0.000350788 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01429 0.02226 0.02226 0.02950 0.02950 Eigenvalues --- 0.02950 0.02950 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33125 0.33125 0.33933 0.33933 0.33942 Eigenvalues --- 0.33942 0.38257 0.58358 0.58359 RFO step: Lambda=-3.30835912D-05 EMin= 1.42860874D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00798367 RMS(Int)= 0.00003462 Iteration 2 RMS(Cart)= 0.00003875 RMS(Int)= 0.00000914 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07442 -0.00004 0.00000 -0.00011 -0.00011 2.07431 R2 2.07427 0.00000 0.00000 -0.00001 -0.00001 2.07426 R3 2.52264 0.00045 0.00000 0.00078 0.00078 2.52341 R4 2.08832 -0.00004 0.00000 -0.00012 -0.00012 2.08820 R5 2.73992 0.00029 0.00000 0.00076 0.00076 2.74068 R6 2.08832 -0.00004 0.00000 -0.00011 -0.00011 2.08820 R7 2.52263 0.00046 0.00000 0.00079 0.00079 2.52341 R8 2.07443 -0.00004 0.00000 -0.00011 -0.00011 2.07431 R9 2.07427 0.00000 0.00000 -0.00001 -0.00001 2.07426 A1 2.00717 -0.00017 0.00000 -0.00103 -0.00104 2.00613 A2 2.14732 0.00032 0.00000 0.00200 0.00199 2.14931 A3 2.12868 -0.00015 0.00000 -0.00093 -0.00094 2.12774 A4 2.09434 -0.00059 0.00000 -0.00281 -0.00283 2.09151 A5 2.18911 0.00096 0.00000 0.00439 0.00437 2.19348 A6 1.99971 -0.00038 0.00000 -0.00151 -0.00152 1.99819 A7 1.99971 -0.00038 0.00000 -0.00150 -0.00152 1.99819 A8 2.18911 0.00096 0.00000 0.00439 0.00437 2.19349 A9 2.09434 -0.00059 0.00000 -0.00281 -0.00283 2.09151 A10 2.14732 0.00032 0.00000 0.00200 0.00199 2.14931 A11 2.12868 -0.00015 0.00000 -0.00093 -0.00094 2.12774 A12 2.00718 -0.00017 0.00000 -0.00104 -0.00105 2.00613 D1 -3.13277 -0.00032 0.00000 -0.01208 -0.01208 3.13833 D2 0.00069 -0.00005 0.00000 -0.00045 -0.00046 0.00024 D3 0.00453 -0.00004 0.00000 -0.00263 -0.00263 0.00190 D4 3.13800 0.00022 0.00000 0.00899 0.00899 -3.13620 D5 3.13386 0.00001 0.00000 0.00083 0.00083 3.13470 D6 0.00000 -0.00023 0.00000 -0.01022 -0.01022 -0.01022 D7 -0.01547 0.00026 0.00000 0.01190 0.01190 -0.00356 D8 3.13385 0.00001 0.00000 0.00085 0.00085 3.13470 D9 0.00071 -0.00006 0.00000 -0.00046 -0.00046 0.00025 D10 3.13803 0.00022 0.00000 0.00895 0.00895 -3.13620 D11 -3.13276 -0.00032 0.00000 -0.01207 -0.01207 3.13835 D12 0.00456 -0.00004 0.00000 -0.00266 -0.00265 0.00190 Item Value Threshold Converged? Maximum Force 0.000963 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.021503 0.001800 NO RMS Displacement 0.007979 0.001200 NO Predicted change in Energy=-1.657066D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500958 -0.514970 0.094946 2 1 0 1.104837 -1.538513 0.076378 3 1 0 2.594015 -0.442840 0.164711 4 6 0 0.723870 0.569723 0.043109 5 1 0 1.181198 1.575354 0.068553 6 6 0 -0.723869 0.569723 -0.043116 7 1 0 -1.181196 1.575355 -0.068557 8 6 0 -1.500957 -0.514972 -0.094952 9 1 0 -1.104835 -1.538515 -0.076372 10 1 0 -2.594014 -0.442843 -0.164717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097678 0.000000 3 H 1.097654 1.850933 0.000000 4 C 1.335332 2.142639 2.130143 0.000000 5 H 2.114805 3.114813 2.465442 1.105030 0.000000 6 C 2.479006 2.793403 3.475173 1.450305 2.157092 7 H 3.404430 3.865634 4.287160 2.157091 2.366370 8 C 3.007915 2.804844 4.103830 2.479008 3.404432 9 H 2.804843 2.214945 3.865244 2.793404 3.865635 10 H 4.103830 3.865244 5.198477 3.475174 4.287163 6 7 8 9 10 6 C 0.000000 7 H 1.105030 0.000000 8 C 1.335334 2.114807 0.000000 9 H 2.142640 3.114815 1.097678 0.000000 10 H 2.130145 2.465446 1.097654 1.850934 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 20.7810870 5.8890058 4.5886842 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9974910703 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.488005124119E-01 A.U. after 10 cycles Convg = 0.4576D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000414863 0.000299712 0.000302877 2 1 -0.000011923 0.000049556 -0.000118120 3 1 0.000045367 0.000023906 -0.000188273 4 6 -0.000572610 -0.000472436 0.000308451 5 1 0.000069595 0.000099040 -0.000094610 6 6 0.000571326 -0.000473265 -0.000308335 7 1 -0.000069668 0.000098574 0.000094238 8 6 0.000416122 0.000301095 -0.000301904 9 1 0.000011831 0.000049831 0.000117570 10 1 -0.000045176 0.000023987 0.000188106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572610 RMS 0.000268107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000870365 RMS 0.000224471 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.40D-06 DEPred=-1.66D-05 R= 5.67D-01 SS= 1.41D+00 RLast= 2.81D-02 DXNew= 5.0454D-01 8.4164D-02 Trust test= 5.67D-01 RLast= 2.81D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01429 0.02226 0.02318 0.02890 0.02950 Eigenvalues --- 0.02950 0.03792 0.15683 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16033 0.21352 0.22000 Eigenvalues --- 0.33125 0.33197 0.33929 0.33933 0.33942 Eigenvalues --- 0.33948 0.41107 0.58359 0.61944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.86782971D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70116 0.29884 Iteration 1 RMS(Cart)= 0.00144372 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07431 -0.00004 0.00003 -0.00013 -0.00009 2.07422 R2 2.07426 0.00003 0.00000 0.00007 0.00007 2.07434 R3 2.52341 -0.00053 -0.00023 -0.00034 -0.00057 2.52284 R4 2.08820 0.00012 0.00004 0.00020 0.00024 2.08844 R5 2.74068 -0.00087 -0.00023 -0.00131 -0.00154 2.73914 R6 2.08820 0.00012 0.00003 0.00020 0.00024 2.08844 R7 2.52341 -0.00053 -0.00023 -0.00034 -0.00057 2.52284 R8 2.07431 -0.00004 0.00003 -0.00013 -0.00009 2.07422 R9 2.07426 0.00003 0.00000 0.00007 0.00007 2.07434 A1 2.00613 0.00004 0.00031 -0.00021 0.00010 2.00623 A2 2.14931 -0.00003 -0.00059 0.00060 0.00001 2.14931 A3 2.12774 -0.00001 0.00028 -0.00038 -0.00009 2.12765 A4 2.09151 0.00007 0.00085 -0.00085 0.00000 2.09150 A5 2.19348 -0.00018 -0.00131 0.00106 -0.00025 2.19324 A6 1.99819 0.00011 0.00046 -0.00021 0.00025 1.99844 A7 1.99819 0.00011 0.00045 -0.00020 0.00026 1.99844 A8 2.19349 -0.00018 -0.00131 0.00106 -0.00025 2.19324 A9 2.09151 0.00007 0.00085 -0.00085 0.00000 2.09151 A10 2.14931 -0.00003 -0.00059 0.00060 0.00001 2.14931 A11 2.12774 -0.00001 0.00028 -0.00038 -0.00010 2.12765 A12 2.00613 0.00004 0.00031 -0.00022 0.00010 2.00623 D1 3.13833 0.00016 0.00361 -0.00024 0.00336 -3.14149 D2 0.00024 0.00004 0.00014 0.00035 0.00048 0.00072 D3 0.00190 -0.00011 0.00079 -0.00309 -0.00230 -0.00040 D4 -3.13620 -0.00023 -0.00269 -0.00250 -0.00518 -3.14138 D5 3.13470 -0.00001 -0.00025 -0.00005 -0.00030 3.13439 D6 -0.01022 0.00011 0.00305 -0.00062 0.00244 -0.00778 D7 -0.00356 -0.00012 -0.00356 0.00051 -0.00305 -0.00661 D8 3.13470 -0.00001 -0.00025 -0.00005 -0.00031 3.13439 D9 0.00025 0.00004 0.00014 0.00033 0.00047 0.00072 D10 -3.13620 -0.00023 -0.00268 -0.00251 -0.00518 -3.14138 D11 3.13835 0.00016 0.00361 -0.00026 0.00335 -3.14148 D12 0.00190 -0.00011 0.00079 -0.00309 -0.00230 -0.00040 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.002742 0.001800 NO RMS Displacement 0.001445 0.001200 NO Predicted change in Energy=-3.390903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500010 -0.514941 0.096397 2 1 0 1.103802 -1.538351 0.075380 3 1 0 2.593284 -0.442990 0.163489 4 6 0 0.723382 0.569705 0.044447 5 1 0 1.181063 1.575330 0.069237 6 6 0 -0.723381 0.569704 -0.044451 7 1 0 -1.181062 1.575330 -0.069243 8 6 0 -1.500008 -0.514942 -0.096399 9 1 0 -1.103800 -1.538352 -0.075378 10 1 0 -2.593282 -0.442992 -0.163495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097629 0.000000 3 H 1.097691 1.850982 0.000000 4 C 1.335030 2.142329 2.129848 0.000000 5 H 2.114639 3.114645 2.465130 1.105155 0.000000 6 C 2.477854 2.792285 3.474054 1.449492 2.156644 7 H 3.403647 3.864780 4.286427 2.156644 2.366180 8 C 3.006207 2.802981 4.102165 2.477854 3.403647 9 H 2.802981 2.212744 3.863328 2.792285 3.864780 10 H 4.102165 3.863328 5.196863 3.474054 4.286428 6 7 8 9 10 6 C 0.000000 7 H 1.105156 0.000000 8 C 1.335030 2.114640 0.000000 9 H 2.142329 3.114646 1.097629 0.000000 10 H 2.129848 2.465131 1.097691 1.850982 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 20.7830090 5.8951609 4.5925057 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0081853248 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487972220540E-01 A.U. after 9 cycles Convg = 0.3151D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013184 -0.000034817 -0.000052594 2 1 -0.000009515 -0.000000102 0.000022539 3 1 0.000026706 -0.000001965 0.000010773 4 6 -0.000062271 -0.000019609 0.000043926 5 1 0.000055912 0.000056463 0.000000312 6 6 0.000061956 -0.000019733 -0.000043906 7 1 -0.000055886 0.000056264 -0.000000358 8 6 -0.000012871 -0.000034471 0.000052595 9 1 0.000009475 -0.000000071 -0.000022593 10 1 -0.000026691 -0.000001959 -0.000010694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062271 RMS 0.000034682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000074540 RMS 0.000028280 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.29D-06 DEPred=-3.39D-06 R= 9.70D-01 SS= 1.41D+00 RLast= 1.03D-02 DXNew= 5.0454D-01 3.0913D-02 Trust test= 9.70D-01 RLast= 1.03D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01429 0.02225 0.02335 0.02800 0.02950 Eigenvalues --- 0.02950 0.04058 0.15557 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16053 0.21682 0.22000 Eigenvalues --- 0.32724 0.33125 0.33894 0.33933 0.33942 Eigenvalues --- 0.33952 0.41047 0.58359 0.63462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.46980384D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90162 0.06413 0.03425 Iteration 1 RMS(Cart)= 0.00034814 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07422 0.00000 0.00001 -0.00001 0.00001 2.07422 R2 2.07434 0.00003 -0.00001 0.00008 0.00007 2.07441 R3 2.52284 0.00005 0.00003 0.00003 0.00006 2.52290 R4 2.08844 0.00007 -0.00002 0.00023 0.00021 2.08865 R5 2.73914 0.00003 0.00013 -0.00010 0.00002 2.73916 R6 2.08844 0.00007 -0.00002 0.00023 0.00021 2.08865 R7 2.52284 0.00005 0.00003 0.00003 0.00006 2.52290 R8 2.07422 0.00000 0.00001 -0.00001 0.00001 2.07422 R9 2.07434 0.00003 -0.00001 0.00008 0.00007 2.07441 A1 2.00623 0.00000 0.00003 -0.00001 0.00002 2.00624 A2 2.14931 -0.00001 -0.00007 -0.00001 -0.00008 2.14924 A3 2.12765 0.00001 0.00004 0.00002 0.00006 2.12770 A4 2.09150 -0.00001 0.00010 -0.00019 -0.00009 2.09141 A5 2.19324 -0.00003 -0.00013 -0.00001 -0.00014 2.19310 A6 1.99844 0.00004 0.00003 0.00021 0.00023 1.99868 A7 1.99844 0.00004 0.00003 0.00021 0.00023 1.99868 A8 2.19324 -0.00003 -0.00013 -0.00001 -0.00014 2.19310 A9 2.09151 -0.00001 0.00010 -0.00019 -0.00010 2.09141 A10 2.14931 -0.00001 -0.00007 -0.00001 -0.00008 2.14924 A11 2.12765 0.00001 0.00004 0.00002 0.00006 2.12770 A12 2.00623 0.00000 0.00003 -0.00001 0.00002 2.00624 D1 -3.14149 -0.00002 0.00008 -0.00044 -0.00036 3.14134 D2 0.00072 -0.00002 -0.00003 -0.00073 -0.00076 -0.00004 D3 -0.00040 0.00001 0.00032 0.00003 0.00035 -0.00005 D4 -3.14138 0.00000 0.00020 -0.00025 -0.00005 -3.14144 D5 3.13439 0.00000 0.00000 -0.00010 -0.00009 3.13430 D6 -0.00778 0.00001 0.00011 0.00018 0.00029 -0.00749 D7 -0.00661 -0.00001 -0.00011 -0.00037 -0.00048 -0.00709 D8 3.13439 0.00000 0.00000 -0.00010 -0.00009 3.13430 D9 0.00072 -0.00002 -0.00003 -0.00073 -0.00076 -0.00004 D10 -3.14138 0.00000 0.00020 -0.00026 -0.00005 -3.14144 D11 -3.14148 -0.00002 0.00008 -0.00044 -0.00036 3.14134 D12 -0.00040 0.00001 0.00032 0.00003 0.00035 -0.00005 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000808 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-7.221414D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1052 -DE/DX = 0.0001 ! ! R5 R(4,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1052 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.335 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9483 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1466 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9051 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8344 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6634 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5022 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5022 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.6634 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8344 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.1466 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.9051 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9483 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0061 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0412 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0231 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.988 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 179.5876 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.4459 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.3789 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 179.5876 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0414 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -179.9878 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0062 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500010 -0.514941 0.096397 2 1 0 1.103802 -1.538351 0.075380 3 1 0 2.593284 -0.442990 0.163489 4 6 0 0.723382 0.569705 0.044447 5 1 0 1.181063 1.575330 0.069237 6 6 0 -0.723381 0.569704 -0.044451 7 1 0 -1.181062 1.575330 -0.069243 8 6 0 -1.500008 -0.514942 -0.096399 9 1 0 -1.103800 -1.538352 -0.075378 10 1 0 -2.593282 -0.442992 -0.163495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097629 0.000000 3 H 1.097691 1.850982 0.000000 4 C 1.335030 2.142329 2.129848 0.000000 5 H 2.114639 3.114645 2.465130 1.105155 0.000000 6 C 2.477854 2.792285 3.474054 1.449492 2.156644 7 H 3.403647 3.864780 4.286427 2.156644 2.366180 8 C 3.006207 2.802981 4.102165 2.477854 3.403647 9 H 2.802981 2.212744 3.863328 2.792285 3.864780 10 H 4.102165 3.863328 5.196863 3.474054 4.286428 6 7 8 9 10 6 C 0.000000 7 H 1.105156 0.000000 8 C 1.335030 2.114640 0.000000 9 H 2.142329 3.114646 1.097629 0.000000 10 H 2.129848 2.465131 1.097691 1.850982 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 20.7830090 5.8951609 4.5925057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.32736 -1.12533 -0.88836 -0.70106 -0.61967 Alpha occ. eigenvalues -- -0.55140 -0.51394 -0.44835 -0.44170 -0.43755 Alpha occ. eigenvalues -- -0.34383 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14488 0.14522 0.15735 Alpha virt. eigenvalues -- 0.16932 0.18712 0.18932 0.20813 0.21074 Alpha virt. eigenvalues -- 0.21981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207963 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888012 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887342 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136331 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880351 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136331 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.880351 0.000000 0.000000 0.000000 8 C 0.000000 4.207963 0.000000 0.000000 9 H 0.000000 0.000000 0.888012 0.000000 10 H 0.000000 0.000000 0.000000 0.887342 Mulliken atomic charges: 1 1 C -0.207963 2 H 0.111988 3 H 0.112658 4 C -0.136331 5 H 0.119649 6 C -0.136331 7 H 0.119649 8 C -0.207963 9 H 0.111988 10 H 0.112658 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016682 4 C -0.016682 6 C -0.016682 8 C 0.016682 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0416 Z= 0.0000 Tot= 0.0416 N-N= 7.000818532478D+01 E-N=-1.117224937428D+02 KE=-1.339919486984D+01 1|1|UNPC-CHWS-LAP79|FOpt|RAM1|ZDO|C4H6|RR1210|30-Oct-2012|0||# opt am1 geom=connectivity nosymm||Butadiene optimisation||0,1|C,1.5000098162, -0.5149408317,0.0963973328|H,1.1038024265,-1.5383507755,0.0753803344|H ,2.5932836684,-0.4429896223,0.1634893029|C,0.7233819913,0.5697046781,0 .0444469258|H,1.1810625689,1.5753301132,0.0692366286|C,-0.7233808754,0 .5697042121,-0.0444510915|H,-1.1810616598,1.5753297831,-0.0692432143|C ,-1.5000082997,-0.5149420548,-0.0963994192|H,-1.1037999729,-1.53835160 16,-0.0753778163|H,-2.5932819937,-0.4429917206,-0.1634945731||Version= EM64W-G09RevC.01|HF=0.0487972|RMSD=3.151e-009|RMSF=3.468e-005|Dipole=0 .,-0.0163537,-0.0000002|PG=C01 [X(C4H6)]||@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 14:17:00 2012.