Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6060. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 21-Oct-2013 ****************************************** %chk=H:\3rdyearlab\physical\optimisation 1 5 hexadiene gauche alix.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- Optimisation 1 5 hexadiene -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.7256 1.94848 -0.22858 H 1.39948 1.19369 0.11938 H 1.04553 2.65094 -0.96958 C -0.53312 2.01475 0.26923 H -1.207 2.76953 -0.07872 C -0.99359 1.00372 1.33572 H -0.77987 1.39089 2.31005 H -2.04658 0.83938 1.24031 C -0.24613 -0.32801 1.13722 H 0.80686 -0.16367 1.23263 H -0.56607 -1.03048 1.87822 C -0.55373 -0.88524 -0.2651 H -1.38869 -1.53852 -0.40989 C 0.23311 -0.5482 -1.31575 H 0.01939 -0.93537 -2.29008 H 1.06807 0.10507 -1.17096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9998 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0002 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -30.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 150.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -150.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.9999 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725595 1.948477 -0.228576 2 1 0 1.399479 1.193686 0.119377 3 1 0 1.045531 2.650943 -0.969576 4 6 0 -0.533119 2.014745 0.269232 5 1 0 -1.207004 2.769535 -0.078724 6 6 0 -0.993587 1.003719 1.335719 7 1 0 -0.779869 1.390887 2.310052 8 1 0 -2.046578 0.839378 1.240308 9 6 0 -0.246131 -0.328011 1.137215 10 1 0 0.806859 -0.163670 1.232626 11 1 0 -0.566067 -1.030478 1.878216 12 6 0 -0.553726 -0.885243 -0.265097 13 1 0 -1.388689 -1.538521 -0.409888 14 6 0 0.233106 -0.548204 -1.315747 15 1 0 0.019389 -0.935373 -2.290080 16 1 0 1.068069 0.105075 -1.170956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.003658 3.096369 3.959267 2.148263 2.790944 8 H 3.327561 3.641061 4.210284 2.148263 2.483995 9 C 2.827019 2.461623 3.870547 2.514809 3.463607 10 H 2.569607 1.852818 3.581719 2.732978 3.791962 11 H 3.870547 3.450186 4.925447 3.444314 4.322095 12 C 3.109335 2.878329 3.944431 2.948875 3.717379 13 H 4.081939 3.939411 4.877530 3.717379 4.324584 14 C 2.767291 2.540509 3.318796 3.109335 3.822503 15 H 3.614569 3.499003 3.957065 3.944431 4.485585 16 H 2.098451 1.720426 2.553920 2.878330 3.669914 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 3.109057 4.043534 2.968226 2.272510 3.067328 14 C 3.308098 4.234691 3.695370 2.509019 2.640315 15 H 4.234692 5.216465 4.458878 3.490808 3.691218 16 H 3.367700 4.145552 4.006796 2.691159 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 4.210284 2.105120 2.425200 1.070000 0.000000 16 H 3.641061 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.114453 1.281048 0.395839 2 1 0 -0.528448 1.075818 1.267263 3 1 0 -1.460613 2.275535 0.205919 4 6 0 -1.418226 0.281421 -0.467315 5 1 0 -2.004228 0.486651 -1.338740 6 6 0 -0.920016 -1.149897 -0.193972 7 1 0 -1.646708 -1.675070 0.389990 8 1 0 -0.772898 -1.659866 -1.123051 9 6 0 0.412348 -1.091383 0.576082 10 1 0 0.265230 -0.581413 1.505161 11 1 0 0.758506 -2.085870 0.766002 12 6 0 1.458241 -0.335526 -0.264386 13 1 0 2.083187 -0.870798 -0.948365 14 6 0 1.587108 1.007573 -0.137710 15 1 0 2.313801 1.532746 -0.721671 16 1 0 0.962162 1.542845 0.546268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7539343 3.4227429 2.3508627 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5941165835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724211. 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(RHF) = -231.655863107 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17220 -11.16769 -11.16510 -11.16404 -11.15625 Alpha occ. eigenvalues -- -11.15144 -1.10106 -1.02334 -0.97251 -0.86608 Alpha occ. eigenvalues -- -0.77871 -0.72475 -0.66834 -0.63303 -0.60366 Alpha occ. eigenvalues -- -0.57741 -0.55618 -0.52627 -0.49078 -0.48289 Alpha occ. eigenvalues -- -0.45932 -0.36332 -0.32467 Alpha virt. eigenvalues -- 0.16928 0.19682 0.28137 0.28907 0.31036 Alpha virt. eigenvalues -- 0.33651 0.36307 0.36565 0.37063 0.38134 Alpha virt. eigenvalues -- 0.38577 0.41831 0.45325 0.49386 0.53699 Alpha virt. eigenvalues -- 0.57676 0.59582 0.87204 0.93336 0.94569 Alpha virt. eigenvalues -- 0.95884 0.98646 1.01874 1.02278 1.05190 Alpha virt. eigenvalues -- 1.07024 1.08588 1.09683 1.15517 1.17113 Alpha virt. eigenvalues -- 1.20082 1.25150 1.29484 1.32493 1.35435 Alpha virt. eigenvalues -- 1.36883 1.39536 1.40503 1.43510 1.43824 Alpha virt. eigenvalues -- 1.46733 1.48256 1.61924 1.63029 1.70547 Alpha virt. eigenvalues -- 1.76988 1.86583 1.94874 2.17597 2.36559 Alpha virt. eigenvalues -- 2.53681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.294060 0.408380 0.394528 0.537664 -0.040360 -0.088886 2 H 0.408380 0.478478 -0.019288 -0.055788 0.001881 -0.001654 3 H 0.394528 -0.019288 0.455226 -0.046585 -0.001479 0.002434 4 C 0.537664 -0.055788 -0.046585 5.276351 0.404078 0.281079 5 H -0.040360 0.001881 -0.001479 0.404078 0.442729 -0.030140 6 C -0.088886 -0.001654 0.002434 0.281079 -0.030140 5.446844 7 H 0.000224 0.000060 -0.000058 -0.045019 0.000696 0.385701 8 H 0.002761 0.000058 -0.000041 -0.045372 -0.001751 0.383945 9 C -0.015794 -0.002102 0.000163 -0.077730 0.001953 0.244767 10 H -0.004055 0.001002 0.000029 -0.002603 -0.000018 -0.046169 11 H 0.000166 0.000063 -0.000001 0.003826 -0.000026 -0.041816 12 C 0.000530 0.000539 0.000015 -0.014039 -0.000029 -0.100546 13 H -0.000023 -0.000015 0.000000 -0.000028 -0.000002 0.001035 14 C -0.035006 -0.010304 0.000499 -0.005827 -0.000219 0.001814 15 H 0.000737 0.000144 -0.000017 0.000228 0.000003 -0.000088 16 H -0.017640 -0.004697 -0.000258 -0.002505 0.000008 0.000601 7 8 9 10 11 12 1 C 0.000224 0.002761 -0.015794 -0.004055 0.000166 0.000530 2 H 0.000060 0.000058 -0.002102 0.001002 0.000063 0.000539 3 H -0.000058 -0.000041 0.000163 0.000029 -0.000001 0.000015 4 C -0.045019 -0.045372 -0.077730 -0.002603 0.003826 -0.014039 5 H 0.000696 -0.001751 0.001953 -0.000018 -0.000026 -0.000029 6 C 0.385701 0.383945 0.244767 -0.046169 -0.041816 -0.100546 7 H 0.490549 -0.023711 -0.041578 -0.001661 -0.000958 0.004070 8 H -0.023711 0.504194 -0.041875 0.003259 -0.001763 0.000660 9 C -0.041578 -0.041875 5.457154 0.395859 0.392492 0.282224 10 H -0.001661 0.003259 0.395859 0.495642 -0.022789 -0.047109 11 H -0.000958 -0.001763 0.392492 -0.022789 0.485563 -0.040129 12 C 0.004070 0.000660 0.282224 -0.047109 -0.040129 5.311612 13 H -0.000031 0.000554 -0.031269 0.001595 -0.001477 0.402280 14 C -0.000097 0.000394 -0.086823 0.000161 0.002426 0.531487 15 H 0.000001 -0.000003 0.002590 0.000042 -0.000049 -0.049976 16 H -0.000013 0.000005 -0.002302 0.000581 -0.000002 -0.055784 13 14 15 16 1 C -0.000023 -0.035006 0.000737 -0.017640 2 H -0.000015 -0.010304 0.000144 -0.004697 3 H 0.000000 0.000499 -0.000017 -0.000258 4 C -0.000028 -0.005827 0.000228 -0.002505 5 H -0.000002 -0.000219 0.000003 0.000008 6 C 0.001035 0.001814 -0.000088 0.000601 7 H -0.000031 -0.000097 0.000001 -0.000013 8 H 0.000554 0.000394 -0.000003 0.000005 9 C -0.031269 -0.086823 0.002590 -0.002302 10 H 0.001595 0.000161 0.000042 0.000581 11 H -0.001477 0.002426 -0.000049 -0.000002 12 C 0.402280 0.531487 -0.049976 -0.055784 13 H 0.447434 -0.039953 -0.001531 0.001973 14 C -0.039953 5.231928 0.394719 0.408904 15 H -0.001531 0.394719 0.467496 -0.019478 16 H 0.001973 0.408904 -0.019478 0.475640 Mulliken charges: 1 1 C -0.437290 2 H 0.203245 3 H 0.214831 4 C -0.207730 5 H 0.222676 6 C -0.438922 7 H 0.231824 8 H 0.218684 9 C -0.477728 10 H 0.226233 11 H 0.224474 12 C -0.225804 13 H 0.219458 14 C -0.394102 15 H 0.205182 16 H 0.214968 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019213 4 C 0.014946 6 C 0.011586 9 C -0.027021 12 C -0.006346 14 C 0.026048 Electronic spatial extent (au): = 598.6392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1603 Y= -0.3342 Z= -0.1328 Tot= 0.3937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0848 YY= -36.6560 ZZ= -38.6755 XY= -0.1477 XZ= -0.0762 YZ= 0.6401 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2793 YY= 2.1494 ZZ= 0.1299 XY= -0.1477 XZ= -0.0762 YZ= 0.6401 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0655 YYY= 1.6430 ZZZ= 0.0040 XYY= 0.0384 XXY= -0.6511 XXZ= -8.6366 XZZ= -1.0022 YZZ= -0.6990 YYZ= 0.3516 XYZ= 1.1894 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -433.8333 YYYY= -291.5478 ZZZZ= -103.7636 XXXY= 3.3124 XXXZ= -5.4612 YYYX= -5.5209 YYYZ= 0.0222 ZZZX= 2.5760 ZZZY= 2.2614 XXYY= -112.6418 XXZZ= -84.0221 YYZZ= -67.8356 XXYZ= -5.3546 YYXZ= -1.8442 ZZXY= 0.1201 N-N= 2.285941165835D+02 E-N=-9.954744953046D+02 KE= 2.312325860369D+02 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 -0.050755102 0.026224030 0.026988357 2 1 0.004940335 0.014627528 -0.000769838 3 1 0.005262335 -0.000597138 -0.001357082 4 6 0.052049504 -0.008962728 -0.001432620 5 1 -0.003427781 0.000184831 0.000294466 6 6 0.009000661 0.009959053 -0.021981867 7 1 -0.001232741 0.004829243 0.010895237 8 1 -0.010347224 -0.000867954 0.001241722 9 6 -0.017847628 -0.008232750 -0.020531386 10 1 0.005494886 -0.004283785 0.005583057 11 1 -0.000336370 -0.006299555 0.008688094 12 6 0.044472942 0.015852805 -0.024553967 13 1 -0.003892552 0.000014896 0.003098826 14 6 -0.031628864 -0.028440311 0.032086882 15 1 0.002120142 0.001393080 -0.004234462 16 1 -0.003872542 -0.015401244 -0.014015419 ------------------------------------------------------------------- Cartesian Forces: Max 0.052049504 RMS 0.017767109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108224257 RMS 0.026429920 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.47176877D-01 EMin= 2.36824108D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.32230955 RMS(Int)= 0.01526864 Iteration 2 RMS(Cart)= 0.02903463 RMS(Int)= 0.00106459 Iteration 3 RMS(Cart)= 0.00041677 RMS(Int)= 0.00104544 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00746 0.00000 -0.00791 -0.00791 2.01410 R2 2.02201 0.00212 0.00000 0.00225 0.00225 2.02426 R3 2.56096 -0.04877 0.00000 -0.03915 -0.03915 2.52181 R4 2.02201 0.00219 0.00000 0.00233 0.00233 2.02433 R5 2.91018 0.00665 0.00000 0.00847 0.00847 2.91865 R6 2.02201 0.01142 0.00000 0.01212 0.01212 2.03412 R7 2.02201 0.01021 0.00000 0.01083 0.01083 2.03283 R8 2.91018 0.03838 0.00000 0.04892 0.04892 2.95910 R9 2.02201 0.00525 0.00000 0.00557 0.00557 2.02757 R10 2.02201 0.01025 0.00000 0.01088 0.01088 2.03288 R11 2.91018 0.01512 0.00000 0.01927 0.01927 2.92945 R12 2.02201 0.00261 0.00000 0.00277 0.00277 2.02477 R13 2.56096 -0.04067 0.00000 -0.03264 -0.03264 2.52831 R14 2.02201 0.00293 0.00000 0.00311 0.00311 2.02511 R15 2.02201 -0.01432 0.00000 -0.01519 -0.01519 2.00681 A1 2.09440 -0.00953 0.00000 -0.01709 -0.01720 2.07719 A2 2.09440 0.00888 0.00000 0.01594 0.01582 2.11022 A3 2.09440 0.00064 0.00000 0.00115 0.00103 2.09543 A4 2.09440 -0.02219 0.00000 -0.03255 -0.03284 2.06156 A5 2.09440 0.04953 0.00000 0.07434 0.07406 2.16845 A6 2.09440 -0.02734 0.00000 -0.04179 -0.04206 2.05233 A7 1.91063 -0.04697 0.00000 -0.07673 -0.07829 1.83235 A8 1.91063 -0.01732 0.00000 -0.01426 -0.01347 1.89717 A9 1.91063 0.10822 0.00000 0.16764 0.16786 2.07849 A10 1.91063 0.01253 0.00000 0.00181 -0.00057 1.91006 A11 1.91063 -0.01358 0.00000 -0.01037 -0.00936 1.90128 A12 1.91063 -0.04288 0.00000 -0.06808 -0.06922 1.84141 A13 1.91063 -0.00181 0.00000 0.01613 0.01297 1.92360 A14 1.91063 -0.02606 0.00000 -0.05414 -0.05245 1.85818 A15 1.91063 0.05537 0.00000 0.08652 0.08518 1.99582 A16 1.91063 0.00422 0.00000 -0.00484 -0.00475 1.90589 A17 1.91063 -0.00155 0.00000 0.01943 0.01610 1.92673 A18 1.91063 -0.03017 0.00000 -0.06311 -0.06138 1.84926 A19 2.09440 -0.04121 0.00000 -0.06300 -0.06306 2.03133 A20 2.09440 0.07459 0.00000 0.11195 0.11188 2.20627 A21 2.09440 -0.03338 0.00000 -0.04895 -0.04902 2.04538 A22 2.09440 -0.00401 0.00000 -0.00720 -0.00725 2.08715 A23 2.09440 0.01595 0.00000 0.02862 0.02857 2.12297 A24 2.09440 -0.01194 0.00000 -0.02142 -0.02147 2.07292 D1 -3.14159 -0.01532 0.00000 -0.05042 -0.05048 3.09112 D2 0.00000 -0.00223 0.00000 -0.00517 -0.00510 -0.00510 D3 0.00000 -0.00626 0.00000 -0.02172 -0.02179 -0.02179 D4 -3.14159 0.00683 0.00000 0.02353 0.02359 -3.11800 D5 1.57080 -0.00575 0.00000 -0.04271 -0.04451 1.52629 D6 -2.61799 -0.02978 0.00000 -0.09622 -0.09651 -2.71450 D7 -0.52360 -0.02663 0.00000 -0.08568 -0.08345 -0.60704 D8 -1.57080 0.00733 0.00000 0.00254 0.00065 -1.57015 D9 0.52360 -0.01670 0.00000 -0.05097 -0.05135 0.47225 D10 2.61799 -0.01354 0.00000 -0.04043 -0.03829 2.57970 D11 1.04720 -0.00288 0.00000 -0.01573 -0.01368 1.03351 D12 3.14159 -0.01478 0.00000 -0.04494 -0.04316 3.09843 D13 -1.04720 -0.03379 0.00000 -0.10240 -0.10179 -1.14899 D14 -1.04720 -0.00331 0.00000 -0.01806 -0.01795 -1.06515 D15 1.04720 -0.01521 0.00000 -0.04727 -0.04743 0.99977 D16 3.14159 -0.03422 0.00000 -0.10473 -0.10605 3.03554 D17 3.14159 0.01592 0.00000 0.02777 0.02732 -3.11427 D18 -1.04720 0.00402 0.00000 -0.00144 -0.00216 -1.04936 D19 1.04720 -0.01499 0.00000 -0.05889 -0.06078 0.98641 D20 -1.57080 0.02123 0.00000 0.06649 0.06763 -1.50317 D21 1.57080 0.02774 0.00000 0.08898 0.09006 1.66086 D22 2.61799 -0.00952 0.00000 -0.01815 -0.01882 2.59917 D23 -0.52360 -0.00301 0.00000 0.00434 0.00361 -0.51999 D24 0.52360 0.00474 0.00000 0.01452 0.01414 0.53774 D25 -2.61799 0.01125 0.00000 0.03701 0.03657 -2.58142 D26 3.14159 -0.00269 0.00000 -0.00947 -0.00951 3.13208 D27 0.00000 0.00313 0.00000 0.00898 0.00893 0.00893 D28 0.00000 0.00381 0.00000 0.01303 0.01308 0.01308 D29 3.14159 0.00964 0.00000 0.03147 0.03152 -3.11008 Item Value Threshold Converged? Maximum Force 0.108224 0.000450 NO RMS Force 0.026430 0.000300 NO Maximum Displacement 1.128174 0.001800 NO RMS Displacement 0.331475 0.001200 NO Predicted change in Energy=-7.061738D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760000 2.392616 -0.074765 2 1 0 1.537583 1.712000 0.186167 3 1 0 0.997689 3.247948 -0.674232 4 6 0 -0.487596 2.207849 0.361370 5 1 0 -1.224128 2.944411 0.111300 6 6 0 -0.930351 1.027910 1.254199 7 1 0 -0.753672 1.360339 2.262632 8 1 0 -1.983703 0.863284 1.110884 9 6 0 -0.257036 -0.371757 1.055252 10 1 0 0.802241 -0.298899 1.209639 11 1 0 -0.679328 -1.022020 1.800958 12 6 0 -0.559182 -1.037954 -0.311494 13 1 0 -1.459329 -1.616102 -0.370795 14 6 0 0.203662 -0.980016 -1.409109 15 1 0 -0.107932 -1.491786 -2.297602 16 1 0 1.124342 -0.450880 -1.420300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065814 0.000000 3 H 1.071191 1.841442 0.000000 4 C 1.334485 2.092347 2.088145 0.000000 5 H 2.067816 3.025143 2.376061 1.071231 0.000000 6 C 2.546734 2.774774 3.516355 1.544484 2.250666 7 H 2.969886 3.112110 3.905829 2.098539 2.712718 8 H 3.357458 3.738299 4.214494 2.146617 2.430475 9 C 3.154847 2.884096 4.203298 2.681231 3.580960 10 H 2.982571 2.373170 4.020857 2.943982 3.978892 11 H 4.153281 3.872610 5.212636 3.541360 4.345610 12 C 3.683081 3.493756 4.574317 3.315586 4.059573 13 H 4.591609 4.513086 5.457837 4.012846 4.591950 14 C 3.669418 3.401646 4.364195 3.711458 4.444249 15 H 4.558825 4.375051 5.130575 4.571825 5.169965 16 H 3.166808 2.725720 3.775445 3.583509 4.403306 6 7 8 9 10 6 C 0.000000 7 H 1.076412 0.000000 8 H 1.075729 1.756862 0.000000 9 C 1.565886 2.169002 2.123629 0.000000 10 H 2.182724 2.506538 3.020250 1.072946 0.000000 11 H 2.136393 2.427820 2.394153 1.075755 1.751459 12 C 2.618579 3.523601 2.768958 1.550196 2.171065 13 H 3.148209 4.036346 2.935591 2.242211 3.057367 14 C 3.522919 4.458187 3.812176 2.579786 2.771292 15 H 4.431764 5.417318 4.547818 3.538125 3.814726 16 H 3.682597 4.513473 4.218277 2.835987 2.653946 11 12 13 14 15 11 H 0.000000 12 C 2.115926 0.000000 13 H 2.382822 1.071465 0.000000 14 C 3.329559 1.337926 2.061126 0.000000 15 H 4.164777 2.086675 2.356759 1.071644 0.000000 16 H 3.735763 2.099609 3.022343 1.061961 1.836204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.732439 1.147929 0.328432 2 1 0 -1.200700 1.186228 1.251333 3 1 0 -2.368741 1.967118 0.061039 4 6 0 -1.638622 0.085105 -0.473100 5 1 0 -2.228629 0.073347 -1.367130 6 6 0 -0.776335 -1.159576 -0.168699 7 1 0 -1.412779 -1.803477 0.413532 8 1 0 -0.530079 -1.643980 -1.097086 9 6 0 0.585508 -0.977089 0.582355 10 1 0 0.422700 -0.520641 1.539622 11 1 0 0.989629 -1.963788 0.725050 12 6 0 1.655572 -0.189785 -0.216533 13 1 0 2.261805 -0.760473 -0.890946 14 6 0 1.908508 1.120959 -0.126986 15 1 0 2.683823 1.552455 -0.727917 16 1 0 1.369821 1.747954 0.539688 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0987015 2.4701263 1.8952545 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6439662498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene gauche alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998113 0.017061 0.014007 -0.057302 Ang= 7.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723503. 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(RHF) = -231.680197911 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0025 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 -0.030161794 0.000070949 0.010772676 2 1 0.006248043 -0.002064369 -0.002999631 3 1 0.004432065 0.000067683 -0.000269505 4 6 0.028880420 -0.015343684 -0.006038994 5 1 -0.005700764 -0.001613699 0.000706134 6 6 0.002037310 0.005034428 -0.016212214 7 1 -0.003736657 -0.003573900 0.009565440 8 1 -0.007494086 0.004472033 0.003039503 9 6 -0.005544955 0.003310796 -0.023797222 10 1 0.006836557 -0.001183013 0.000803160 11 1 0.002030147 -0.002193680 0.008333496 12 6 0.019707194 0.011896737 -0.011397714 13 1 -0.005266863 0.001056738 0.003458797 14 6 -0.021775826 -0.005063514 0.029814197 15 1 0.002741557 0.000913749 -0.002789818 16 1 0.006767651 0.004212746 -0.002988307 ------------------------------------------------------------------- Cartesian Forces: Max 0.030161794 RMS 0.010847894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026710158 RMS 0.006845254 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.43D-02 DEPred=-7.06D-02 R= 3.45D-01 Trust test= 3.45D-01 RLast= 4.02D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00283 0.01224 0.01265 Eigenvalues --- 0.02681 0.02682 0.02683 0.02711 0.03410 Eigenvalues --- 0.04373 0.05377 0.05478 0.09421 0.10136 Eigenvalues --- 0.12936 0.13609 0.15896 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16059 0.21868 0.22016 Eigenvalues --- 0.22114 0.27642 0.28405 0.28519 0.36864 Eigenvalues --- 0.36996 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.51543 Eigenvalues --- 0.53720 0.66742 RFO step: Lambda=-7.49880596D-03 EMin= 2.36808288D-03 Quartic linear search produced a step of -0.18724. Iteration 1 RMS(Cart)= 0.10097830 RMS(Int)= 0.00409293 Iteration 2 RMS(Cart)= 0.00546319 RMS(Int)= 0.00024620 Iteration 3 RMS(Cart)= 0.00001837 RMS(Int)= 0.00024543 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01410 0.00514 0.00148 0.00648 0.00796 2.02206 R2 2.02426 0.00119 -0.00042 0.00384 0.00342 2.02768 R3 2.52181 -0.02093 0.00733 -0.05443 -0.04710 2.47471 R4 2.02433 0.00265 -0.00044 0.00701 0.00657 2.03091 R5 2.91865 -0.01462 -0.00159 -0.03596 -0.03755 2.88110 R6 2.03412 0.00724 -0.00227 0.02249 0.02022 2.05435 R7 2.03283 0.00625 -0.00203 0.01962 0.01759 2.05042 R8 2.95910 -0.00940 -0.00916 0.00104 -0.00812 2.95098 R9 2.02757 0.00678 -0.00104 0.01774 0.01670 2.04427 R10 2.03288 0.00631 -0.00204 0.01977 0.01773 2.05061 R11 2.92945 -0.02021 -0.00361 -0.04552 -0.04912 2.88032 R12 2.02477 0.00366 -0.00052 0.00944 0.00892 2.03370 R13 2.52831 -0.02671 0.00611 -0.05917 -0.05305 2.47526 R14 2.02511 0.00108 -0.00058 0.00410 0.00352 2.02863 R15 2.00681 0.00800 0.00284 0.00842 0.01126 2.01808 A1 2.07719 -0.00588 0.00322 -0.03677 -0.03378 2.04341 A2 2.11022 0.00327 -0.00296 0.02398 0.02079 2.13100 A3 2.09543 0.00265 -0.00019 0.01369 0.01327 2.10870 A4 2.06156 0.00290 0.00615 0.00001 0.00606 2.06762 A5 2.16845 0.00460 -0.01387 0.05620 0.04223 2.21068 A6 2.05233 -0.00750 0.00788 -0.05528 -0.04751 2.00482 A7 1.83235 0.01052 0.01466 0.00774 0.02268 1.85502 A8 1.89717 0.00229 0.00252 -0.00726 -0.00488 1.89229 A9 2.07849 -0.01812 -0.03143 0.02519 -0.00629 2.07221 A10 1.91006 -0.00534 0.00011 -0.02214 -0.02148 1.88858 A11 1.90128 0.00040 0.00175 -0.01919 -0.01755 1.88372 A12 1.84141 0.01012 0.01296 0.01120 0.02442 1.86584 A13 1.92360 0.00470 -0.00243 0.00729 0.00537 1.92897 A14 1.85818 0.00093 0.00982 -0.01203 -0.00255 1.85563 A15 1.99582 -0.01008 -0.01595 0.00884 -0.00692 1.98890 A16 1.90589 -0.00309 0.00089 -0.01351 -0.01255 1.89334 A17 1.92673 0.00176 -0.00301 -0.00926 -0.01164 1.91509 A18 1.84926 0.00586 0.01149 0.01771 0.02891 1.87817 A19 2.03133 -0.00228 0.01181 -0.04716 -0.03556 1.99577 A20 2.20627 -0.00474 -0.02095 0.04271 0.02155 2.22783 A21 2.04538 0.00703 0.00918 0.00511 0.01408 2.05945 A22 2.08715 0.00342 0.00136 0.01318 0.01438 2.10153 A23 2.12297 0.00101 -0.00535 0.01917 0.01366 2.13663 A24 2.07292 -0.00441 0.00402 -0.03187 -0.02800 2.04493 D1 3.09112 0.00195 0.00945 0.06237 0.07211 -3.11996 D2 -0.00510 0.00215 0.00096 0.03878 0.03945 0.03435 D3 -0.02179 0.00049 0.00408 0.02568 0.03005 0.00826 D4 -3.11800 0.00069 -0.00442 0.00209 -0.00261 -3.12062 D5 1.52629 -0.00117 0.00833 0.10451 0.11296 1.63925 D6 -2.71450 -0.00083 0.01807 0.07946 0.09740 -2.61710 D7 -0.60704 0.00169 0.01562 0.10673 0.12177 -0.48528 D8 -1.57015 -0.00122 -0.00012 0.07973 0.08013 -1.49002 D9 0.47225 -0.00088 0.00961 0.05468 0.06456 0.53681 D10 2.57970 0.00164 0.00717 0.08195 0.08893 2.66864 D11 1.03351 -0.00003 0.00256 0.03705 0.03923 1.07275 D12 3.09843 -0.00067 0.00808 0.01790 0.02566 3.12409 D13 -1.14899 0.00153 0.01906 0.03676 0.05572 -1.09327 D14 -1.06515 -0.00154 0.00336 0.02460 0.02789 -1.03725 D15 0.99977 -0.00217 0.00888 0.00545 0.01432 1.01409 D16 3.03554 0.00002 0.01986 0.02431 0.04438 3.07992 D17 -3.11427 -0.00088 -0.00512 0.05388 0.04887 -3.06540 D18 -1.04936 -0.00152 0.00040 0.03473 0.03530 -1.01406 D19 0.98641 0.00068 0.01138 0.05358 0.06535 1.05177 D20 -1.50317 0.00126 -0.01266 0.02587 0.01281 -1.49036 D21 1.66086 0.00066 -0.01686 -0.01063 -0.02747 1.63339 D22 2.59917 0.00128 0.00352 0.01681 0.02019 2.61936 D23 -0.51999 0.00069 -0.00068 -0.01968 -0.02009 -0.54008 D24 0.53774 0.00067 -0.00265 0.02753 0.02479 0.56253 D25 -2.58142 0.00008 -0.00685 -0.00897 -0.01548 -2.59691 D26 3.13208 0.00049 0.00178 0.02362 0.02571 -3.12540 D27 0.00893 -0.00073 -0.00167 -0.00660 -0.00797 0.00096 D28 0.01308 -0.00001 -0.00245 -0.01255 -0.01530 -0.00222 D29 -3.11008 -0.00123 -0.00590 -0.04277 -0.04897 3.12414 Item Value Threshold Converged? Maximum Force 0.026710 0.000450 NO RMS Force 0.006845 0.000300 NO Maximum Displacement 0.451688 0.001800 NO RMS Displacement 0.101186 0.001200 NO Predicted change in Energy=-2.198231D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714317 2.312497 -0.163120 2 1 0 1.480362 1.573598 -0.052856 3 1 0 0.949814 3.175576 -0.755544 4 6 0 -0.468105 2.175806 0.382909 5 1 0 -1.200594 2.944683 0.217722 6 6 0 -0.935631 1.023852 1.265442 7 1 0 -0.762711 1.336746 2.292093 8 1 0 -2.003987 0.896290 1.125264 9 6 0 -0.281638 -0.381280 1.074495 10 1 0 0.779982 -0.336214 1.277440 11 1 0 -0.744348 -1.035010 1.806658 12 6 0 -0.516779 -0.991393 -0.302335 13 1 0 -1.443612 -1.530181 -0.396500 14 6 0 0.259197 -0.914094 -1.354758 15 1 0 -0.029373 -1.379663 -2.278006 16 1 0 1.186365 -0.384271 -1.344801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070026 0.000000 3 H 1.073000 1.828000 0.000000 4 C 1.309563 2.085442 2.075117 0.000000 5 H 2.052215 3.023345 2.371669 1.074709 0.000000 6 C 2.534507 2.806627 3.502742 1.524613 2.203977 7 H 3.026843 3.253654 3.949953 2.106133 2.660869 8 H 3.324869 3.739973 4.178220 2.132413 2.380124 9 C 3.127308 2.863060 4.185301 2.655514 3.555359 10 H 3.015824 2.430556 4.061346 2.944173 3.976176 11 H 4.148920 3.900252 5.211918 3.523168 4.309389 12 C 3.528550 3.260367 4.440712 3.240845 4.028741 13 H 4.413310 4.277986 5.291649 3.910682 4.523355 14 C 3.469586 3.061831 4.190634 3.618832 4.415184 15 H 4.319475 3.994039 4.901724 4.462546 5.128390 16 H 2.981905 2.364066 3.616033 3.503748 4.384175 6 7 8 9 10 6 C 0.000000 7 H 1.087114 0.000000 8 H 1.085037 1.759618 0.000000 9 C 1.561591 2.159998 2.145052 0.000000 10 H 2.189350 2.491630 3.048394 1.081783 0.000000 11 H 2.137385 2.420994 2.404351 1.085138 1.758400 12 C 2.587387 3.494534 2.795205 1.524201 2.146285 13 H 3.089204 3.988914 2.918484 2.198632 3.028532 14 C 3.471124 4.405690 3.814446 2.545125 2.744746 15 H 4.376553 5.366793 4.545472 3.507089 3.792761 16 H 3.646786 4.470771 4.233132 2.829847 2.653979 11 12 13 14 15 11 H 0.000000 12 C 2.121683 0.000000 13 H 2.363910 1.076187 0.000000 14 C 3.319077 1.309851 2.048751 0.000000 15 H 4.161064 2.071617 2.358557 1.073505 0.000000 16 H 3.752706 2.087111 3.021450 1.067920 1.827483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.603790 1.197875 0.300337 2 1 0 -0.945554 1.328323 1.133803 3 1 0 -2.245173 2.021136 0.050943 4 6 0 -1.625956 0.093193 -0.402614 5 1 0 -2.296223 0.032580 -1.240509 6 6 0 -0.796118 -1.161270 -0.153346 7 1 0 -1.412808 -1.819026 0.453998 8 1 0 -0.616850 -1.648673 -1.106029 9 6 0 0.590252 -1.016529 0.550637 10 1 0 0.470179 -0.604387 1.543601 11 1 0 0.992536 -2.020271 0.641167 12 6 0 1.598517 -0.184586 -0.233238 13 1 0 2.152773 -0.738461 -0.970938 14 6 0 1.838981 1.097874 -0.118421 15 1 0 2.570576 1.571774 -0.745000 16 1 0 1.319225 1.717668 0.578831 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0556643 2.6553940 1.9674734 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3351134388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene gauche alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.000679 -0.009369 0.007148 Ang= -1.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723619. 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(RHF) = -231.683459040 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0018 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 0.004361586 0.001279077 -0.001880407 2 1 0.002697293 0.000469991 -0.000066176 3 1 0.002013833 -0.000270441 -0.000120262 4 6 -0.005544036 -0.009274664 0.000821236 5 1 -0.001597020 0.000535073 0.001886815 6 6 -0.000239751 0.000048895 -0.004017368 7 1 -0.004152598 -0.002698098 0.001858646 8 1 -0.000548001 0.002465659 0.002206815 9 6 0.003809994 0.003727177 -0.010089500 10 1 0.001016780 0.000920437 0.001800858 11 1 0.003794548 0.000254305 0.001823911 12 6 -0.011985544 0.002560982 0.010053233 13 1 -0.001480019 0.000206399 0.000515862 14 6 0.002196585 -0.001008069 -0.002783175 15 1 0.001996590 0.000591561 -0.000964772 16 1 0.003659759 0.000191718 -0.001045715 ------------------------------------------------------------------- Cartesian Forces: Max 0.011985544 RMS 0.003695071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009207995 RMS 0.002789890 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.26D-03 DEPred=-2.20D-03 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 5.0454D-01 9.8588D-01 Trust test= 1.48D+00 RLast= 3.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00237 0.00293 0.01255 0.01320 Eigenvalues --- 0.02674 0.02682 0.02683 0.02830 0.03398 Eigenvalues --- 0.04424 0.05338 0.05439 0.09325 0.10119 Eigenvalues --- 0.12975 0.13348 0.14964 0.15999 0.16000 Eigenvalues --- 0.16000 0.16054 0.16068 0.21233 0.22060 Eigenvalues --- 0.22073 0.27273 0.28287 0.28592 0.36422 Eigenvalues --- 0.36939 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.43680 Eigenvalues --- 0.53994 0.78900 RFO step: Lambda=-7.54389505D-03 EMin= 2.26231082D-03 Quartic linear search produced a step of -0.09365. Iteration 1 RMS(Cart)= 0.13537967 RMS(Int)= 0.00787021 Iteration 2 RMS(Cart)= 0.01789514 RMS(Int)= 0.00045423 Iteration 3 RMS(Cart)= 0.00014089 RMS(Int)= 0.00045055 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00045055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02206 0.00160 -0.00075 0.01061 0.00987 2.03192 R2 2.02768 0.00029 -0.00032 0.00093 0.00061 2.02829 R3 2.47471 0.00921 0.00441 0.01771 0.02212 2.49683 R4 2.03091 0.00118 -0.00062 0.00430 0.00368 2.03459 R5 2.88110 -0.00526 0.00352 -0.03472 -0.03120 2.84990 R6 2.05435 0.00032 -0.00189 0.00250 0.00061 2.05496 R7 2.05042 -0.00004 -0.00165 0.00125 -0.00039 2.05003 R8 2.95098 -0.00535 0.00076 -0.04274 -0.04198 2.90900 R9 2.04427 0.00137 -0.00156 0.00695 0.00539 2.04966 R10 2.05061 -0.00054 -0.00166 0.00000 -0.00166 2.04895 R11 2.88032 -0.00537 0.00460 -0.04412 -0.03952 2.84080 R12 2.03370 0.00113 -0.00084 0.00481 0.00397 2.03767 R13 2.47526 0.00849 0.00497 0.01119 0.01616 2.49141 R14 2.02863 0.00004 -0.00033 -0.00008 -0.00041 2.02823 R15 2.01808 0.00326 -0.00105 0.01941 0.01836 2.03643 A1 2.04341 -0.00265 0.00316 -0.02006 -0.01696 2.02645 A2 2.13100 0.00132 -0.00195 0.00831 0.00630 2.13731 A3 2.10870 0.00134 -0.00124 0.01198 0.01068 2.11938 A4 2.06762 0.00167 -0.00057 0.02599 0.02473 2.09235 A5 2.21068 0.00037 -0.00395 -0.01619 -0.02080 2.18988 A6 2.00482 -0.00205 0.00445 -0.01047 -0.00664 1.99818 A7 1.85502 0.00419 -0.00212 0.06412 0.06123 1.91625 A8 1.89229 0.00219 0.00046 0.02043 0.02202 1.91430 A9 2.07221 -0.00842 0.00059 -0.10603 -0.10453 1.96768 A10 1.88858 -0.00314 0.00201 -0.04081 -0.03959 1.84899 A11 1.88372 0.00116 0.00164 -0.00078 0.00177 1.88549 A12 1.86584 0.00405 -0.00229 0.06307 0.06132 1.92716 A13 1.92897 0.00096 -0.00050 0.01539 0.01528 1.94426 A14 1.85563 0.00062 0.00024 0.00499 0.00545 1.86108 A15 1.98890 -0.00429 0.00065 -0.05260 -0.05167 1.93722 A16 1.89334 -0.00189 0.00118 -0.02641 -0.02556 1.86778 A17 1.91509 0.00346 0.00109 0.03203 0.03315 1.94825 A18 1.87817 0.00106 -0.00271 0.02607 0.02314 1.90130 A19 1.99577 0.00141 0.00333 0.01966 0.02284 2.01861 A20 2.22783 -0.00460 -0.00202 -0.06094 -0.06311 2.16471 A21 2.05945 0.00320 -0.00132 0.04174 0.04027 2.09973 A22 2.10153 0.00209 -0.00135 0.02020 0.01877 2.12031 A23 2.13663 0.00048 -0.00128 -0.00430 -0.00566 2.13098 A24 2.04493 -0.00256 0.00262 -0.01562 -0.01307 2.03185 D1 -3.11996 -0.00162 -0.00675 -0.03979 -0.04691 3.11632 D2 0.03435 -0.00019 -0.00369 0.02835 0.02502 0.05937 D3 0.00826 -0.00033 -0.00281 -0.01920 -0.02238 -0.01412 D4 -3.12062 0.00110 0.00024 0.04893 0.04955 -3.07107 D5 1.63925 -0.00136 -0.01058 -0.12581 -0.13707 1.50218 D6 -2.61710 -0.00178 -0.00912 -0.13026 -0.13896 -2.75606 D7 -0.48528 -0.00062 -0.01140 -0.10532 -0.11564 -0.60092 D8 -1.49002 0.00000 -0.00750 -0.06002 -0.06876 -1.55878 D9 0.53681 -0.00042 -0.00605 -0.06448 -0.07065 0.46616 D10 2.66864 0.00075 -0.00833 -0.03954 -0.04733 2.62131 D11 1.07275 0.00006 -0.00367 -0.13347 -0.13634 0.93640 D12 3.12409 -0.00132 -0.00240 -0.15395 -0.15563 2.96847 D13 -1.09327 -0.00206 -0.00522 -0.14857 -0.15295 -1.24621 D14 -1.03725 -0.00059 -0.00261 -0.14404 -0.14698 -1.18423 D15 1.01409 -0.00197 -0.00134 -0.16452 -0.16626 0.84783 D16 3.07992 -0.00271 -0.00416 -0.15914 -0.16358 2.91633 D17 -3.06540 0.00042 -0.00458 -0.12836 -0.13338 3.08440 D18 -1.01406 -0.00097 -0.00331 -0.14884 -0.15267 -1.16673 D19 1.05177 -0.00171 -0.00612 -0.14346 -0.14999 0.90178 D20 -1.49036 0.00167 -0.00120 0.15752 0.15640 -1.33396 D21 1.63339 0.00247 0.00257 0.18934 0.19178 1.82517 D22 2.61936 0.00086 -0.00189 0.15098 0.14949 2.76885 D23 -0.54008 0.00165 0.00188 0.18280 0.18487 -0.35521 D24 0.56253 0.00061 -0.00232 0.15005 0.14756 0.71009 D25 -2.59691 0.00141 0.00145 0.18187 0.18294 -2.41397 D26 -3.12540 -0.00055 -0.00241 -0.01919 -0.02175 3.13604 D27 0.00096 0.00070 0.00075 0.00380 0.00439 0.00535 D28 -0.00222 0.00025 0.00143 0.01339 0.01497 0.01275 D29 3.12414 0.00150 0.00459 0.03638 0.04111 -3.11793 Item Value Threshold Converged? Maximum Force 0.009208 0.000450 NO RMS Force 0.002790 0.000300 NO Maximum Displacement 0.470431 0.001800 NO RMS Displacement 0.134930 0.001200 NO Predicted change in Energy=-5.635754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753845 2.290702 -0.060820 2 1 0 1.544198 1.608426 0.196086 3 1 0 1.037048 3.140432 -0.652239 4 6 0 -0.494396 2.110622 0.333153 5 1 0 -1.248970 2.832637 0.071421 6 6 0 -0.976320 1.001482 1.234226 7 1 0 -0.855786 1.293713 2.274703 8 1 0 -2.040519 0.849074 1.088954 9 6 0 -0.210588 -0.316251 1.017645 10 1 0 0.860757 -0.169973 1.102809 11 1 0 -0.504825 -0.981876 1.821376 12 6 0 -0.581204 -0.944783 -0.296687 13 1 0 -1.537274 -1.442722 -0.322996 14 6 0 0.190490 -0.929346 -1.365532 15 1 0 -0.113286 -1.396135 -2.283019 16 1 0 1.160089 -0.459060 -1.364978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075248 0.000000 3 H 1.073324 1.823156 0.000000 4 C 1.321267 2.104008 2.092087 0.000000 5 H 2.079050 3.052216 2.417500 1.076658 0.000000 6 C 2.516485 2.792691 3.491061 1.508103 2.186225 7 H 3.006586 3.190551 3.944640 2.137185 2.716124 8 H 3.347945 3.771475 4.213489 2.133831 2.365680 9 C 2.981513 2.731047 4.036554 2.537477 3.448054 10 H 2.724038 2.109963 3.751007 2.762232 3.811873 11 H 3.979532 3.680996 5.048720 3.431977 4.262231 12 C 3.508040 3.358427 4.408417 3.120855 3.853611 13 H 4.388212 4.367427 5.266957 3.760901 4.303182 14 C 3.519709 3.272837 4.217647 3.549085 4.276611 15 H 4.391224 4.233273 4.956123 4.391691 4.971487 16 H 3.070350 2.618961 3.671441 3.496317 4.324590 6 7 8 9 10 6 C 0.000000 7 H 1.087437 0.000000 8 H 1.084828 1.734156 0.000000 9 C 1.539375 2.142070 2.170649 0.000000 10 H 2.182757 2.542092 3.075069 1.084634 0.000000 11 H 2.121501 2.346697 2.499436 1.084259 1.743657 12 C 2.507541 3.420279 2.695835 1.503288 2.153641 13 H 2.951905 3.834128 2.738464 2.196895 3.066490 14 C 3.442134 4.391810 3.763599 2.493247 2.668073 15 H 4.343318 5.344101 4.486133 3.474190 3.730424 16 H 3.667873 4.514781 4.239916 2.752461 2.502628 11 12 13 14 15 11 H 0.000000 12 C 2.119765 0.000000 13 H 2.424183 1.078288 0.000000 14 C 3.262301 1.318400 2.082211 0.000000 15 H 4.143787 2.090019 2.423139 1.073291 0.000000 16 H 3.632923 2.099827 3.054355 1.077633 1.828221 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.614496 1.165653 0.308113 2 1 0 -1.083624 1.231281 1.240865 3 1 0 -2.226413 2.009607 0.052530 4 6 0 -1.535718 0.107910 -0.479745 5 1 0 -2.103579 0.076485 -1.393933 6 6 0 -0.776477 -1.158189 -0.171657 7 1 0 -1.403509 -1.831872 0.407568 8 1 0 -0.549517 -1.681788 -1.094254 9 6 0 0.512026 -0.899249 0.629833 10 1 0 0.310700 -0.326014 1.528331 11 1 0 0.879919 -1.868430 0.947573 12 6 0 1.555557 -0.238228 -0.226888 13 1 0 2.064661 -0.884050 -0.924336 14 6 0 1.873070 1.039010 -0.149263 15 1 0 2.629402 1.467847 -0.778560 16 1 0 1.398179 1.705496 0.551856 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2072297 2.6889693 2.0594970 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4453141275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene gauche alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.016321 0.011198 0.005993 Ang= 2.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723591. 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(RHF) = -231.685364235 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0017 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 -0.006240764 0.000971101 0.001864646 2 1 -0.001348940 0.002500432 -0.001008186 3 1 -0.000391993 -0.000544276 -0.000810256 4 6 0.005412989 0.008893924 0.003052743 5 1 0.002389652 0.000818936 -0.002741388 6 6 0.003566626 0.000659609 0.002278419 7 1 0.000163481 0.003586581 -0.000554825 8 1 0.000861699 -0.002683776 -0.002086745 9 6 -0.006783030 -0.006945044 0.005831813 10 1 -0.003117937 0.000952063 -0.001288657 11 1 0.001963038 -0.003395787 0.000815931 12 6 0.008011523 -0.003835521 -0.004293673 13 1 0.000520722 0.002608756 -0.001267889 14 6 -0.001622135 -0.002851450 0.001048980 15 1 0.000145083 0.000648168 -0.000861597 16 1 -0.003530014 -0.001383715 0.000020686 ------------------------------------------------------------------- Cartesian Forces: Max 0.008893924 RMS 0.003288410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018460306 RMS 0.004069666 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.91D-03 DEPred=-5.64D-03 R= 3.38D-01 Trust test= 3.38D-01 RLast= 7.00D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00236 0.00538 0.01274 0.01576 Eigenvalues --- 0.02678 0.02682 0.02692 0.02854 0.03878 Eigenvalues --- 0.04966 0.05327 0.05774 0.08958 0.09275 Eigenvalues --- 0.12592 0.13146 0.14688 0.15995 0.16000 Eigenvalues --- 0.16029 0.16054 0.16368 0.21031 0.21968 Eigenvalues --- 0.22325 0.27938 0.28370 0.28765 0.36811 Eigenvalues --- 0.36980 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37311 0.37365 0.48800 Eigenvalues --- 0.54385 0.82663 RFO step: Lambda=-2.07131191D-03 EMin= 2.22670270D-03 Quartic linear search produced a step of -0.33274. Iteration 1 RMS(Cart)= 0.08510073 RMS(Int)= 0.00385095 Iteration 2 RMS(Cart)= 0.00483564 RMS(Int)= 0.00018591 Iteration 3 RMS(Cart)= 0.00001111 RMS(Int)= 0.00018566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03192 -0.00282 -0.00328 -0.00160 -0.00488 2.02704 R2 2.02829 -0.00009 -0.00020 -0.00021 -0.00041 2.02788 R3 2.49683 -0.00716 -0.00736 0.00166 -0.00570 2.49113 R4 2.03459 -0.00046 -0.00123 -0.00003 -0.00125 2.03334 R5 2.84990 0.00903 0.01038 0.01100 0.02138 2.87128 R6 2.05496 0.00045 -0.00020 -0.00043 -0.00064 2.05432 R7 2.05003 -0.00019 0.00013 -0.00164 -0.00151 2.04851 R8 2.90900 0.00996 0.01397 0.00606 0.02003 2.92903 R9 2.04966 -0.00305 -0.00179 -0.00439 -0.00618 2.04348 R10 2.04895 0.00216 0.00055 0.00190 0.00246 2.05141 R11 2.84080 0.00582 0.01315 0.00114 0.01429 2.85509 R12 2.03767 -0.00164 -0.00132 -0.00202 -0.00334 2.03433 R13 2.49141 -0.00314 -0.00538 0.00446 -0.00092 2.49050 R14 2.02823 0.00041 0.00013 0.00028 0.00041 2.02864 R15 2.03643 -0.00378 -0.00611 -0.00037 -0.00648 2.02995 A1 2.02645 -0.00058 0.00564 -0.00457 0.00099 2.02744 A2 2.13731 0.00154 -0.00210 0.00563 0.00345 2.14075 A3 2.11938 -0.00095 -0.00355 -0.00087 -0.00451 2.11486 A4 2.09235 -0.00704 -0.00823 -0.01205 -0.02071 2.07164 A5 2.18988 0.00697 0.00692 0.00680 0.01330 2.20318 A6 1.99818 0.00013 0.00221 0.00832 0.01011 2.00829 A7 1.91625 -0.00859 -0.02037 0.00214 -0.01859 1.89766 A8 1.91430 -0.00398 -0.00733 -0.00743 -0.01483 1.89947 A9 1.96768 0.01846 0.03478 0.00757 0.04205 2.00973 A10 1.84899 0.00329 0.01317 -0.00382 0.00959 1.85858 A11 1.88549 -0.00099 -0.00059 0.01375 0.01280 1.89829 A12 1.92716 -0.00917 -0.02040 -0.01253 -0.03282 1.89434 A13 1.94426 -0.00254 -0.00509 -0.01604 -0.02127 1.92299 A14 1.86108 0.00075 -0.00181 0.02737 0.02532 1.88640 A15 1.93722 0.00575 0.01719 -0.00661 0.01020 1.94742 A16 1.86778 0.00043 0.00850 -0.00655 0.00227 1.87004 A17 1.94825 -0.00162 -0.01103 -0.00937 -0.02052 1.92773 A18 1.90130 -0.00292 -0.00770 0.01380 0.00577 1.90707 A19 2.01861 -0.00289 -0.00760 0.00609 -0.00179 2.01683 A20 2.16471 0.00714 0.02100 -0.00882 0.01190 2.17661 A21 2.09973 -0.00424 -0.01340 0.00329 -0.01039 2.08933 A22 2.12031 0.00099 -0.00625 0.00998 0.00366 2.12397 A23 2.13098 -0.00060 0.00188 -0.00749 -0.00568 2.12530 A24 2.03185 -0.00038 0.00435 -0.00232 0.00195 2.03381 D1 3.11632 0.00030 0.01561 0.02952 0.04491 -3.12196 D2 0.05937 -0.00070 -0.00832 -0.01755 -0.02565 0.03372 D3 -0.01412 -0.00040 0.00745 0.00882 0.01604 0.00192 D4 -3.07107 -0.00140 -0.01649 -0.03825 -0.05452 -3.12559 D5 1.50218 0.00246 0.04561 0.05225 0.09816 1.60034 D6 -2.75606 -0.00079 0.04624 0.04459 0.09102 -2.66505 D7 -0.60092 -0.00256 0.03848 0.02824 0.06669 -0.53423 D8 -1.55878 0.00184 0.02288 0.00829 0.03117 -1.52762 D9 0.46616 -0.00141 0.02351 0.00063 0.02402 0.49019 D10 2.62131 -0.00318 0.01575 -0.01572 -0.00031 2.62100 D11 0.93640 -0.00049 0.04537 -0.04756 -0.00212 0.93428 D12 2.96847 -0.00088 0.05178 -0.04782 0.00383 2.97229 D13 -1.24621 -0.00079 0.05089 -0.01844 0.03252 -1.21370 D14 -1.18423 -0.00079 0.04891 -0.06459 -0.01572 -1.19995 D15 0.84783 -0.00118 0.05532 -0.06486 -0.00977 0.83806 D16 2.91633 -0.00109 0.05443 -0.03547 0.01892 2.93526 D17 3.08440 0.00077 0.04438 -0.06109 -0.01654 3.06786 D18 -1.16673 0.00038 0.05080 -0.06136 -0.01060 -1.17732 D19 0.90178 0.00047 0.04991 -0.03198 0.01809 0.91987 D20 -1.33396 0.00045 -0.05204 0.18014 0.12813 -1.20583 D21 1.82517 -0.00024 -0.06381 0.14318 0.07936 1.90453 D22 2.76885 0.00066 -0.04974 0.21307 0.16323 2.93208 D23 -0.35521 -0.00004 -0.06151 0.17612 0.11446 -0.24075 D24 0.71009 0.00294 -0.04910 0.21804 0.16908 0.87917 D25 -2.41397 0.00224 -0.06087 0.18108 0.12031 -2.29366 D26 3.13604 0.00102 0.00724 0.03118 0.03838 -3.10877 D27 0.00535 0.00013 -0.00146 0.01230 0.01080 0.01615 D28 0.01275 0.00028 -0.00498 -0.00743 -0.01238 0.00037 D29 -3.11793 -0.00061 -0.01368 -0.02631 -0.03995 3.12530 Item Value Threshold Converged? Maximum Force 0.018460 0.000450 NO RMS Force 0.004070 0.000300 NO Maximum Displacement 0.343976 0.001800 NO RMS Displacement 0.085607 0.001200 NO Predicted change in Energy=-1.907567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718696 2.335524 -0.088945 2 1 0 1.514915 1.637370 0.082006 3 1 0 0.960696 3.191555 -0.689113 4 6 0 -0.497745 2.157625 0.386875 5 1 0 -1.253085 2.889892 0.161012 6 6 0 -0.960477 1.003924 1.260648 7 1 0 -0.844129 1.287506 2.303639 8 1 0 -2.021182 0.847477 1.100820 9 6 0 -0.223137 -0.338704 1.023783 10 1 0 0.845829 -0.196399 1.103799 11 1 0 -0.514270 -1.026545 1.811535 12 6 0 -0.577005 -0.937942 -0.317247 13 1 0 -1.586195 -1.300472 -0.412153 14 6 0 0.241251 -1.006318 -1.348109 15 1 0 -0.070944 -1.416466 -2.289774 16 1 0 1.250043 -0.641084 -1.294675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072664 0.000000 3 H 1.073106 1.821339 0.000000 4 C 1.318249 2.101049 2.086579 0.000000 5 H 2.063425 3.039223 2.390510 1.075996 0.000000 6 C 2.532623 2.813897 3.504027 1.519417 2.202656 7 H 3.043883 3.259316 3.979870 2.133325 2.706610 8 H 3.337177 3.763760 4.194062 2.132385 2.375852 9 C 3.045769 2.795110 4.098562 2.590892 3.496999 10 H 2.801684 2.203280 3.834836 2.803676 3.849608 11 H 4.054077 3.768992 5.120658 3.488391 4.313763 12 C 3.527965 3.341820 4.422166 3.175626 3.916392 13 H 4.317112 4.300232 5.171235 3.712358 4.242480 14 C 3.602964 3.264435 4.309758 3.683316 4.437447 15 H 4.420929 4.179259 4.986006 4.485614 5.093970 16 H 3.255197 2.675213 3.890958 3.703396 4.566450 6 7 8 9 10 6 C 0.000000 7 H 1.087100 0.000000 8 H 1.084027 1.739498 0.000000 9 C 1.549976 2.160606 2.155441 0.000000 10 H 2.174424 2.549029 3.051137 1.081361 0.000000 11 H 2.150670 2.388683 2.507560 1.085558 1.743532 12 C 2.531333 3.448625 2.698940 1.510851 2.143295 13 H 2.915481 3.824111 2.663078 2.201100 3.071129 14 C 3.505829 4.446902 3.814762 2.507436 2.652043 15 H 4.388058 5.385975 4.519402 3.487749 3.720937 16 H 3.757942 4.588342 4.319158 2.763502 2.472612 11 12 13 14 15 11 H 0.000000 12 C 2.131549 0.000000 13 H 2.483717 1.076522 0.000000 14 C 3.248780 1.317913 2.074150 0.000000 15 H 4.143587 2.091876 2.415553 1.073509 0.000000 16 H 3.593038 2.093226 3.042677 1.074203 1.826594 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.619477 1.208593 0.284886 2 1 0 -1.025192 1.330017 1.169584 3 1 0 -2.225549 2.048126 0.003076 4 6 0 -1.603228 0.105768 -0.437120 5 1 0 -2.211466 0.059527 -1.323503 6 6 0 -0.807252 -1.153005 -0.136219 7 1 0 -1.425874 -1.824418 0.453948 8 1 0 -0.598572 -1.666152 -1.068017 9 6 0 0.531517 -0.923086 0.610279 10 1 0 0.362934 -0.346856 1.509657 11 1 0 0.916471 -1.890494 0.917475 12 6 0 1.549328 -0.238828 -0.272059 13 1 0 1.929885 -0.830370 -1.087016 14 6 0 1.954505 1.006481 -0.123963 15 1 0 2.659651 1.454145 -0.798342 16 1 0 1.585352 1.630932 0.668312 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2083016 2.5929846 1.9892739 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8704384094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene gauche alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.000073 -0.007193 0.007491 Ang= 1.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723519. 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(RHF) = -231.687281234 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0019 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 -0.003698353 -0.000478135 0.000971151 2 1 0.000202437 0.000957145 0.000217133 3 1 0.000338617 0.000251785 0.000188111 4 6 0.003005095 -0.001552493 -0.001196415 5 1 0.000091491 0.000512836 0.001017006 6 6 0.000575239 0.000192221 -0.000384131 7 1 -0.000103610 0.000611641 0.000152916 8 1 -0.000964489 -0.000044396 -0.000231442 9 6 -0.000828259 -0.000071257 -0.001227800 10 1 0.000860365 -0.000098186 0.000008410 11 1 -0.000169801 -0.000164900 0.000360364 12 6 0.003277075 0.001607820 -0.002066788 13 1 -0.000190472 0.000077917 0.000233771 14 6 -0.002640091 -0.000622200 0.002191642 15 1 0.000502877 -0.000386661 0.000076533 16 1 -0.000258122 -0.000793136 -0.000310461 ------------------------------------------------------------------- Cartesian Forces: Max 0.003698353 RMS 0.001175645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003362221 RMS 0.001076627 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.92D-03 DEPred=-1.91D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 8.4853D-01 1.1571D+00 Trust test= 1.00D+00 RLast= 3.86D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00236 0.00566 0.01263 0.01645 Eigenvalues --- 0.02678 0.02683 0.02709 0.02895 0.03711 Eigenvalues --- 0.04983 0.05307 0.06204 0.09097 0.09611 Eigenvalues --- 0.12659 0.13404 0.14853 0.15996 0.15999 Eigenvalues --- 0.16036 0.16051 0.16551 0.21053 0.21979 Eigenvalues --- 0.22562 0.28187 0.28398 0.29695 0.36679 Eigenvalues --- 0.36953 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37314 0.37706 0.44358 Eigenvalues --- 0.54087 0.76137 RFO step: Lambda=-9.89691693D-04 EMin= 1.92279459D-03 Quartic linear search produced a step of 0.12072. Iteration 1 RMS(Cart)= 0.12977924 RMS(Int)= 0.00767572 Iteration 2 RMS(Cart)= 0.01087022 RMS(Int)= 0.00008269 Iteration 3 RMS(Cart)= 0.00005332 RMS(Int)= 0.00007458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02704 -0.00044 -0.00059 -0.00083 -0.00142 2.02563 R2 2.02788 0.00017 -0.00005 0.00073 0.00068 2.02856 R3 2.49113 -0.00331 -0.00069 -0.00791 -0.00859 2.48253 R4 2.03334 0.00007 -0.00015 0.00083 0.00068 2.03401 R5 2.87128 -0.00094 0.00258 -0.00550 -0.00291 2.86837 R6 2.05432 0.00030 -0.00008 0.00198 0.00190 2.05623 R7 2.04851 0.00098 -0.00018 0.00359 0.00341 2.05192 R8 2.92903 0.00077 0.00242 0.00190 0.00432 2.93335 R9 2.04348 0.00084 -0.00075 0.00305 0.00231 2.04578 R10 2.05141 0.00041 0.00030 0.00226 0.00256 2.05397 R11 2.85509 -0.00023 0.00173 -0.00452 -0.00279 2.85230 R12 2.03433 0.00013 -0.00040 0.00085 0.00045 2.03478 R13 2.49050 -0.00293 -0.00011 -0.00703 -0.00714 2.48335 R14 2.02864 -0.00007 0.00005 0.00006 0.00011 2.02875 R15 2.02995 -0.00053 -0.00078 -0.00048 -0.00127 2.02868 A1 2.02744 -0.00053 0.00012 -0.00663 -0.00659 2.02085 A2 2.14075 0.00062 0.00042 0.00623 0.00656 2.14731 A3 2.11486 -0.00008 -0.00054 0.00078 0.00015 2.11501 A4 2.07164 -0.00086 -0.00250 -0.00436 -0.00703 2.06461 A5 2.20318 0.00215 0.00161 0.01288 0.01432 2.21749 A6 2.00829 -0.00129 0.00122 -0.00892 -0.00787 2.00042 A7 1.89766 -0.00173 -0.00224 -0.00824 -0.01061 1.88705 A8 1.89947 -0.00078 -0.00179 -0.00315 -0.00492 1.89455 A9 2.00973 0.00336 0.00508 0.01337 0.01844 2.02817 A10 1.85858 0.00038 0.00116 -0.00201 -0.00090 1.85768 A11 1.89829 -0.00036 0.00155 -0.00014 0.00142 1.89971 A12 1.89434 -0.00106 -0.00396 -0.00088 -0.00480 1.88954 A13 1.92299 0.00041 -0.00257 0.00591 0.00333 1.92632 A14 1.88640 -0.00134 0.00306 -0.00853 -0.00549 1.88091 A15 1.94742 0.00173 0.00123 0.00540 0.00659 1.95401 A16 1.87004 0.00022 0.00027 -0.00175 -0.00145 1.86859 A17 1.92773 -0.00040 -0.00248 0.00147 -0.00105 1.92669 A18 1.90707 -0.00071 0.00070 -0.00312 -0.00246 1.90461 A19 2.01683 -0.00168 -0.00022 -0.00848 -0.00892 2.00790 A20 2.17661 0.00280 0.00144 0.01142 0.01262 2.18923 A21 2.08933 -0.00109 -0.00125 -0.00181 -0.00329 2.08604 A22 2.12397 0.00017 0.00044 0.00444 0.00477 2.12874 A23 2.12530 0.00040 -0.00069 0.00213 0.00133 2.12663 A24 2.03381 -0.00056 0.00024 -0.00616 -0.00603 2.02777 D1 -3.12196 -0.00103 0.00542 -0.03217 -0.02678 3.13444 D2 0.03372 -0.00018 -0.00310 0.00351 0.00045 0.03417 D3 0.00192 -0.00010 0.00194 -0.00588 -0.00398 -0.00206 D4 -3.12559 0.00075 -0.00658 0.02980 0.02325 -3.10233 D5 1.60034 -0.00005 0.01185 0.10370 0.11551 1.71585 D6 -2.66505 -0.00095 0.01099 0.09516 0.10620 -2.55884 D7 -0.53423 -0.00059 0.00805 0.10090 0.10901 -0.42522 D8 -1.52762 0.00078 0.00376 0.13822 0.14189 -1.38573 D9 0.49019 -0.00013 0.00290 0.12968 0.13259 0.62277 D10 2.62100 0.00023 -0.00004 0.13542 0.13539 2.75639 D11 0.93428 -0.00005 -0.00026 0.03062 0.03043 0.96472 D12 2.97229 -0.00034 0.00046 0.02686 0.02736 2.99965 D13 -1.21370 -0.00103 0.00393 0.02077 0.02474 -1.18896 D14 -1.19995 0.00014 -0.00190 0.03217 0.03024 -1.16971 D15 0.83806 -0.00015 -0.00118 0.02841 0.02717 0.86523 D16 2.93526 -0.00085 0.00228 0.02231 0.02455 2.95981 D17 3.06786 0.00045 -0.00200 0.03510 0.03311 3.10097 D18 -1.17732 0.00016 -0.00128 0.03134 0.03004 -1.14728 D19 0.91987 -0.00053 0.00218 0.02524 0.02742 0.94730 D20 -1.20583 0.00113 0.01547 0.13495 0.15044 -1.05539 D21 1.90453 0.00188 0.00958 0.17734 0.18689 2.09142 D22 2.93208 -0.00032 0.01970 0.12253 0.14225 3.07433 D23 -0.24075 0.00043 0.01382 0.16492 0.17871 -0.06204 D24 0.87917 0.00008 0.02041 0.12568 0.14611 1.02528 D25 -2.29366 0.00083 0.01452 0.16807 0.18257 -2.11109 D26 -3.10877 -0.00084 0.00463 -0.03900 -0.03440 3.14001 D27 0.01615 0.00008 0.00130 -0.00908 -0.00781 0.00834 D28 0.00037 -0.00007 -0.00149 0.00493 0.00348 0.00385 D29 3.12530 0.00086 -0.00482 0.03485 0.03006 -3.12782 Item Value Threshold Converged? Maximum Force 0.003362 0.000450 NO RMS Force 0.001077 0.000300 NO Maximum Displacement 0.532911 0.001800 NO RMS Displacement 0.129871 0.001200 NO Predicted change in Energy=-6.186392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648119 2.368924 -0.140385 2 1 0 1.429746 1.636039 -0.109748 3 1 0 0.872408 3.268499 -0.681487 4 6 0 -0.515711 2.199538 0.444951 5 1 0 -1.243652 2.988955 0.371051 6 6 0 -0.955482 1.010052 1.279017 7 1 0 -0.829907 1.267807 2.328671 8 1 0 -2.019225 0.855105 1.125813 9 6 0 -0.223635 -0.330293 1.000830 10 1 0 0.846547 -0.203841 1.104298 11 1 0 -0.535547 -1.042392 1.760440 12 6 0 -0.558398 -0.883616 -0.362980 13 1 0 -1.600811 -1.100365 -0.523632 14 6 0 0.306588 -1.113606 -1.325192 15 1 0 0.006441 -1.510773 -2.276359 16 1 0 1.355777 -0.923088 -1.201183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071915 0.000000 3 H 1.073467 1.817261 0.000000 4 C 1.313701 2.100006 2.082886 0.000000 5 H 2.055432 3.034569 2.379850 1.076354 0.000000 6 C 2.536291 2.830166 3.505045 1.517874 2.196247 7 H 3.081113 3.344774 3.995209 2.124910 2.639282 8 H 3.318076 3.745914 4.177600 2.128762 2.392591 9 C 3.057467 2.798842 4.121020 2.606599 3.529089 10 H 2.864914 2.280173 3.904720 2.840196 3.885940 11 H 4.080598 3.812345 5.150643 3.498716 4.322450 12 C 3.476240 3.219550 4.403261 3.187540 4.000647 13 H 4.152172 4.104081 5.022818 3.606238 4.201256 14 C 3.694378 3.209258 4.465126 3.845323 4.702286 15 H 4.475063 4.077061 5.112236 4.630829 5.368339 16 H 3.530357 2.783134 4.251251 3.995375 4.953083 6 7 8 9 10 6 C 0.000000 7 H 1.088108 0.000000 8 H 1.085831 1.741168 0.000000 9 C 1.552260 2.164405 2.155211 0.000000 10 H 2.179764 2.544668 3.055238 1.082583 0.000000 11 H 2.149567 2.397197 2.490893 1.086914 1.744670 12 C 2.537677 3.456489 2.715450 1.509374 2.142164 13 H 2.849535 3.786576 2.592219 2.193994 3.073023 14 C 3.589519 4.507046 3.910582 2.510995 2.649840 15 H 4.463244 5.443003 4.612534 3.490907 3.720577 16 H 3.902607 4.694370 4.468503 2.773952 2.468172 11 12 13 14 15 11 H 0.000000 12 C 2.129471 0.000000 13 H 2.520940 1.076761 0.000000 14 C 3.199280 1.314134 2.069020 0.000000 15 H 4.099863 2.091264 2.413243 1.073568 0.000000 16 H 3.516042 2.090026 3.038407 1.073533 1.822659 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.571967 1.282164 0.240059 2 1 0 -0.865612 1.468671 1.024457 3 1 0 -2.213284 2.104042 -0.015985 4 6 0 -1.667305 0.126853 -0.377984 5 1 0 -2.409084 0.021338 -1.150751 6 6 0 -0.866926 -1.131169 -0.093878 7 1 0 -1.472591 -1.783484 0.531930 8 1 0 -0.711494 -1.660304 -1.029232 9 6 0 0.514168 -0.926350 0.584459 10 1 0 0.403163 -0.364438 1.503109 11 1 0 0.899639 -1.906084 0.854485 12 6 0 1.498327 -0.243623 -0.333978 13 1 0 1.715038 -0.774410 -1.245414 14 6 0 2.087656 0.907229 -0.099076 15 1 0 2.781850 1.342384 -0.792822 16 1 0 1.908657 1.461667 0.802606 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3307044 2.5049201 1.9343497 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1601442827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene gauche alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 0.002914 -0.009879 0.019759 Ang= 2.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723452. 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(RHF) = -231.688026048 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0018 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 0.002893146 0.000208316 -0.000323825 2 1 -0.000379709 -0.000658482 -0.000363516 3 1 -0.000246677 0.000003634 -0.000249655 4 6 -0.001283663 -0.000929238 0.001550645 5 1 -0.000802413 -0.000297675 0.000558212 6 6 -0.000010742 -0.001235565 -0.000797124 7 1 -0.000324811 -0.000307804 -0.000188816 8 1 -0.000288453 0.000113022 0.000188665 9 6 0.000570826 0.003215336 -0.000646259 10 1 0.000604732 0.000215567 0.000045128 11 1 -0.000287757 0.000192077 -0.000257659 12 6 -0.001696653 -0.000238776 0.001423624 13 1 -0.000426913 0.000765656 -0.000243483 14 6 0.001247397 -0.001865645 -0.000705820 15 1 -0.000217798 0.000169580 0.000247701 16 1 0.000649487 0.000649996 -0.000237818 ------------------------------------------------------------------- Cartesian Forces: Max 0.003215336 RMS 0.000934151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002403918 RMS 0.000709911 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -7.45D-04 DEPred=-6.19D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-01 DXNew= 1.4270D+00 1.5565D+00 Trust test= 1.20D+00 RLast= 5.19D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00073 0.00242 0.00618 0.01258 0.01694 Eigenvalues --- 0.02670 0.02681 0.02706 0.03608 0.03850 Eigenvalues --- 0.04948 0.05295 0.06002 0.09159 0.09804 Eigenvalues --- 0.12691 0.13488 0.14983 0.15990 0.16001 Eigenvalues --- 0.16052 0.16055 0.16686 0.21246 0.22202 Eigenvalues --- 0.22579 0.27994 0.28453 0.29004 0.36704 Eigenvalues --- 0.37065 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37320 0.37509 0.46703 Eigenvalues --- 0.54333 0.90023 RFO step: Lambda=-8.38748107D-04 EMin= 7.34353845D-04 Quartic linear search produced a step of 0.64508. Iteration 1 RMS(Cart)= 0.15254259 RMS(Int)= 0.02198267 Iteration 2 RMS(Cart)= 0.04379698 RMS(Int)= 0.00087793 Iteration 3 RMS(Cart)= 0.00131670 RMS(Int)= 0.00007359 Iteration 4 RMS(Cart)= 0.00000111 RMS(Int)= 0.00007358 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02563 0.00016 -0.00091 0.00003 -0.00088 2.02474 R2 2.02856 0.00008 0.00044 0.00055 0.00099 2.02954 R3 2.48253 0.00237 -0.00554 0.00044 -0.00510 2.47743 R4 2.03401 0.00029 0.00044 0.00135 0.00179 2.03580 R5 2.86837 -0.00190 -0.00188 -0.00804 -0.00992 2.85845 R6 2.05623 -0.00029 0.00123 0.00048 0.00171 2.05794 R7 2.05192 0.00024 0.00220 0.00230 0.00450 2.05642 R8 2.93335 -0.00240 0.00278 -0.00740 -0.00462 2.92873 R9 2.04578 0.00063 0.00149 0.00262 0.00411 2.04990 R10 2.05397 -0.00022 0.00165 0.00122 0.00287 2.05684 R11 2.85230 -0.00015 -0.00180 -0.00210 -0.00390 2.84840 R12 2.03478 0.00030 0.00029 0.00112 0.00141 2.03619 R13 2.48335 0.00180 -0.00461 -0.00024 -0.00485 2.47850 R14 2.02875 -0.00022 0.00007 -0.00046 -0.00039 2.02836 R15 2.02868 0.00072 -0.00082 0.00202 0.00121 2.02989 A1 2.02085 0.00040 -0.00425 -0.00014 -0.00455 2.01630 A2 2.14731 -0.00044 0.00423 -0.00025 0.00383 2.15114 A3 2.11501 0.00005 0.00010 0.00057 0.00051 2.11553 A4 2.06461 0.00146 -0.00454 0.00643 0.00182 2.06644 A5 2.21749 -0.00089 0.00924 0.00255 0.01172 2.22921 A6 2.00042 -0.00056 -0.00508 -0.00814 -0.01329 1.98713 A7 1.88705 0.00054 -0.00684 -0.00488 -0.01173 1.87532 A8 1.89455 0.00045 -0.00317 0.00417 0.00089 1.89544 A9 2.02817 -0.00137 0.01190 0.00235 0.01421 2.04238 A10 1.85768 -0.00034 -0.00058 -0.00333 -0.00394 1.85375 A11 1.89971 -0.00003 0.00092 -0.00438 -0.00340 1.89631 A12 1.88954 0.00082 -0.00310 0.00555 0.00239 1.89194 A13 1.92632 0.00002 0.00215 0.00673 0.00873 1.93505 A14 1.88091 -0.00086 -0.00354 -0.01192 -0.01539 1.86553 A15 1.95401 0.00116 0.00425 0.00977 0.01392 1.96793 A16 1.86859 0.00031 -0.00094 -0.00013 -0.00101 1.86758 A17 1.92669 -0.00015 -0.00067 0.00468 0.00379 1.93048 A18 1.90461 -0.00054 -0.00159 -0.01027 -0.01179 1.89282 A19 2.00790 0.00000 -0.00576 -0.00440 -0.01034 1.99756 A20 2.18923 -0.00021 0.00814 0.00431 0.01227 2.20151 A21 2.08604 0.00021 -0.00212 0.00010 -0.00220 2.08384 A22 2.12874 -0.00046 0.00308 -0.00108 0.00192 2.13066 A23 2.12663 0.00036 0.00086 0.00315 0.00392 2.13055 A24 2.02777 0.00011 -0.00389 -0.00183 -0.00581 2.02197 D1 3.13444 0.00068 -0.01728 0.04266 0.02540 -3.12334 D2 0.03417 0.00054 0.00029 0.01652 0.01679 0.05096 D3 -0.00206 -0.00019 -0.00257 -0.00030 -0.00284 -0.00490 D4 -3.10233 -0.00033 0.01500 -0.02644 -0.01146 -3.11379 D5 1.71585 0.00014 0.07451 0.13068 0.20513 1.92098 D6 -2.55884 0.00026 0.06851 0.12638 0.19489 -2.36395 D7 -0.42522 0.00072 0.07032 0.13868 0.20903 -0.21619 D8 -1.38573 -0.00004 0.09153 0.10508 0.19657 -1.18916 D9 0.62277 0.00008 0.08553 0.10077 0.18633 0.80910 D10 2.75639 0.00054 0.08734 0.11308 0.20047 2.95686 D11 0.96472 -0.00004 0.01963 -0.02260 -0.00292 0.96180 D12 2.99965 -0.00015 0.01765 -0.02595 -0.00830 2.99134 D13 -1.18896 -0.00068 0.01596 -0.04049 -0.02460 -1.21355 D14 -1.16971 0.00025 0.01951 -0.01432 0.00523 -1.16448 D15 0.86523 0.00014 0.01752 -0.01767 -0.00016 0.86507 D16 2.95981 -0.00039 0.01584 -0.03221 -0.01645 2.94336 D17 3.10097 0.00023 0.02136 -0.01105 0.01039 3.11136 D18 -1.14728 0.00012 0.01938 -0.01440 0.00500 -1.14228 D19 0.94730 -0.00041 0.01769 -0.02894 -0.01129 0.93601 D20 -1.05539 0.00087 0.09705 0.16626 0.26337 -0.79202 D21 2.09142 0.00090 0.12056 0.16339 0.28396 2.37538 D22 3.07433 0.00013 0.09176 0.14721 0.23898 -2.96987 D23 -0.06204 0.00015 0.11528 0.14434 0.25957 0.19752 D24 1.02528 0.00016 0.09425 0.15078 0.24505 1.27033 D25 -2.11109 0.00019 0.11777 0.14790 0.26564 -1.84545 D26 3.14001 0.00007 -0.02219 0.00578 -0.01645 3.12356 D27 0.00834 -0.00053 -0.00504 -0.02443 -0.02950 -0.02116 D28 0.00385 0.00010 0.00224 0.00280 0.00508 0.00893 D29 -3.12782 -0.00050 0.01939 -0.02740 -0.00797 -3.13579 Item Value Threshold Converged? Maximum Force 0.002404 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.747927 0.001800 NO RMS Displacement 0.182418 0.001200 NO Predicted change in Energy=-7.865282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551181 2.425078 -0.185991 2 1 0 1.257884 1.642618 -0.376584 3 1 0 0.768242 3.368250 -0.651566 4 6 0 -0.526274 2.258909 0.542160 5 1 0 -1.192949 3.095574 0.669084 6 6 0 -0.957176 1.014900 1.287008 7 1 0 -0.855432 1.220087 2.351667 8 1 0 -2.018518 0.853722 1.108732 9 6 0 -0.201396 -0.298256 0.960899 10 1 0 0.867529 -0.172791 1.096401 11 1 0 -0.529298 -1.040325 1.686500 12 6 0 -0.503646 -0.816925 -0.421710 13 1 0 -1.548946 -0.807401 -0.683010 14 6 0 0.370405 -1.284291 -1.280672 15 1 0 0.079936 -1.653330 -2.245835 16 1 0 1.421717 -1.318874 -1.062979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071447 0.000000 3 H 1.073988 1.814710 0.000000 4 C 1.311001 2.099315 2.081200 0.000000 5 H 2.054922 3.034977 2.380072 1.077299 0.000000 6 C 2.536428 2.840433 3.503341 1.512625 2.183260 7 H 3.141698 3.476779 4.033650 2.112300 2.542135 8 H 3.278539 3.682843 4.145785 2.126580 2.429146 9 C 3.049307 2.772247 4.121106 2.611509 3.547734 10 H 2.914365 2.370183 3.950217 2.857102 3.887206 11 H 4.084443 3.827338 5.156132 3.492057 4.310594 12 C 3.417426 3.025619 4.380208 3.223400 4.119783 13 H 3.886705 3.738286 4.775606 3.456755 4.145854 14 C 3.871747 3.189324 4.711708 4.084239 5.042702 15 H 4.593304 3.967989 5.313354 4.842109 5.715687 16 H 3.942603 3.044407 4.750308 4.378546 5.415152 6 7 8 9 10 6 C 0.000000 7 H 1.089014 0.000000 8 H 1.088212 1.741229 0.000000 9 C 1.549816 2.160409 2.156581 0.000000 10 H 2.185518 2.546447 3.063192 1.084759 0.000000 11 H 2.136965 2.378712 2.477701 1.088431 1.746985 12 C 2.545778 3.459016 2.725464 1.507308 2.144688 13 H 2.748080 3.714961 2.488005 2.185762 3.067309 14 C 3.693471 4.579134 3.998413 2.514728 2.670775 15 H 4.547090 5.501678 4.684223 3.492637 3.739363 16 H 4.077753 4.826130 4.612127 2.787873 2.506701 11 12 13 14 15 11 H 0.000000 12 C 2.120169 0.000000 13 H 2.590080 1.077507 0.000000 14 C 3.110160 1.311568 2.066042 0.000000 15 H 4.026189 2.089874 2.410658 1.073360 0.000000 16 H 3.382851 2.090502 3.038226 1.074171 1.819721 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.551983 1.335241 0.195643 2 1 0 -0.693349 1.592967 0.782434 3 1 0 -2.238017 2.138473 0.001667 4 6 0 -1.759534 0.133467 -0.285383 5 1 0 -2.641705 -0.034966 -0.880343 6 6 0 -0.915217 -1.104530 -0.079159 7 1 0 -1.482877 -1.785236 0.553576 8 1 0 -0.796834 -1.607446 -1.036900 9 6 0 0.489204 -0.903091 0.544502 10 1 0 0.420154 -0.376062 1.490110 11 1 0 0.884321 -1.894007 0.760488 12 6 0 1.444918 -0.200785 -0.385743 13 1 0 1.436591 -0.572007 -1.397250 14 6 0 2.269124 0.766672 -0.061826 15 1 0 2.935573 1.210925 -0.776380 16 1 0 2.317067 1.165515 0.934401 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6513420 2.3576558 1.8587515 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3906055874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene gauche alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999780 -0.003648 -0.010251 0.017950 Ang= -2.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723272. 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(RHF) = -231.688653160 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0017 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 0.005599366 -0.000142995 -0.005005787 2 1 -0.000398458 -0.001208087 0.000689607 3 1 -0.000448009 0.000163355 0.000468635 4 6 -0.004633204 0.000169695 0.002510931 5 1 -0.000121116 -0.000118161 0.000589611 6 6 0.000706349 -0.001794416 0.000654448 7 1 -0.000514036 -0.000934129 -0.000511684 8 1 0.000726216 0.000159110 0.000175440 9 6 0.001116071 0.002404143 0.002365804 10 1 -0.000684559 0.000687751 0.000073794 11 1 0.000401876 0.000014134 -0.000555107 12 6 -0.007065303 0.001940616 0.001511120 13 1 0.000182914 -0.000049803 -0.000629628 14 6 0.005153619 -0.001543307 -0.003209682 15 1 -0.000772537 -0.000132826 0.000405335 16 1 0.000750812 0.000384922 0.000467163 ------------------------------------------------------------------- Cartesian Forces: Max 0.007065303 RMS 0.002064936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005892643 RMS 0.001574074 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.27D-04 DEPred=-7.87D-04 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 8.05D-01 DXNew= 2.4000D+00 2.4147D+00 Trust test= 7.97D-01 RLast= 8.05D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.00242 0.00610 0.01264 0.01695 Eigenvalues --- 0.02655 0.02686 0.02705 0.03525 0.03973 Eigenvalues --- 0.04938 0.05290 0.05854 0.09289 0.09956 Eigenvalues --- 0.12797 0.13565 0.15198 0.15987 0.16002 Eigenvalues --- 0.16041 0.16088 0.16456 0.21207 0.21912 Eigenvalues --- 0.22468 0.27622 0.28450 0.29139 0.36799 Eigenvalues --- 0.37008 0.37190 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37234 0.37335 0.37562 0.47236 Eigenvalues --- 0.54283 0.93988 RFO step: Lambda=-2.86859447D-04 EMin= 1.24914044D-03 Quartic linear search produced a step of 0.00166. Iteration 1 RMS(Cart)= 0.02750550 RMS(Int)= 0.00032615 Iteration 2 RMS(Cart)= 0.00043866 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02474 0.00050 0.00000 0.00063 0.00062 2.02537 R2 2.02954 -0.00015 0.00000 -0.00016 -0.00016 2.02939 R3 2.47743 0.00589 -0.00001 0.00396 0.00396 2.48139 R4 2.03580 0.00005 0.00000 0.00023 0.00023 2.03603 R5 2.85845 -0.00057 -0.00002 -0.00114 -0.00115 2.85729 R6 2.05794 -0.00072 0.00000 -0.00041 -0.00041 2.05753 R7 2.05642 -0.00076 0.00001 -0.00026 -0.00026 2.05617 R8 2.92873 -0.00368 -0.00001 -0.00806 -0.00806 2.92066 R9 2.04990 -0.00059 0.00001 -0.00086 -0.00086 2.04904 R10 2.05684 -0.00050 0.00000 0.00066 0.00067 2.05751 R11 2.84840 0.00148 -0.00001 0.00496 0.00496 2.85336 R12 2.03619 -0.00003 0.00000 -0.00001 0.00000 2.03619 R13 2.47850 0.00541 -0.00001 0.00344 0.00343 2.48193 R14 2.02836 -0.00011 0.00000 -0.00004 -0.00004 2.02831 R15 2.02989 0.00082 0.00000 0.00107 0.00107 2.03096 A1 2.01630 0.00134 -0.00001 0.00608 0.00606 2.02236 A2 2.15114 -0.00141 0.00001 -0.00597 -0.00598 2.14517 A3 2.11553 0.00008 0.00000 0.00008 0.00007 2.11559 A4 2.06644 0.00223 0.00000 0.00613 0.00613 2.07257 A5 2.22921 -0.00345 0.00002 -0.00721 -0.00720 2.22201 A6 1.98713 0.00123 -0.00002 0.00097 0.00095 1.98808 A7 1.87532 0.00253 -0.00002 0.00701 0.00699 1.88231 A8 1.89544 0.00114 0.00000 0.00120 0.00119 1.89664 A9 2.04238 -0.00504 0.00002 -0.00704 -0.00701 2.03537 A10 1.85375 -0.00076 -0.00001 -0.00291 -0.00292 1.85083 A11 1.89631 0.00049 -0.00001 0.00040 0.00041 1.89672 A12 1.89194 0.00193 0.00000 0.00157 0.00157 1.89351 A13 1.93505 -0.00081 0.00001 -0.00451 -0.00449 1.93056 A14 1.86553 0.00088 -0.00003 0.00339 0.00337 1.86889 A15 1.96793 -0.00044 0.00002 0.00493 0.00495 1.97288 A16 1.86758 0.00000 0.00000 -0.00143 -0.00143 1.86615 A17 1.93048 0.00034 0.00001 -0.00007 -0.00006 1.93041 A18 1.89282 0.00010 -0.00002 -0.00249 -0.00252 1.89030 A19 1.99756 0.00227 -0.00002 0.00449 0.00446 2.00203 A20 2.20151 -0.00329 0.00002 -0.00439 -0.00437 2.19713 A21 2.08384 0.00102 0.00000 -0.00020 -0.00020 2.08363 A22 2.13066 -0.00078 0.00000 -0.00459 -0.00459 2.12607 A23 2.13055 -0.00006 0.00001 0.00136 0.00136 2.13192 A24 2.02197 0.00084 -0.00001 0.00324 0.00323 2.02520 D1 -3.12334 0.00008 0.00004 -0.00764 -0.00761 -3.13095 D2 0.05096 -0.00013 0.00003 -0.00340 -0.00337 0.04759 D3 -0.00490 0.00027 0.00000 0.00323 0.00322 -0.00168 D4 -3.11379 0.00005 -0.00002 0.00748 0.00746 -3.10633 D5 1.92098 0.00000 0.00034 0.03206 0.03240 1.95337 D6 -2.36395 0.00098 0.00032 0.03286 0.03319 -2.33076 D7 -0.21619 0.00082 0.00035 0.03080 0.03115 -0.18504 D8 -1.18916 -0.00023 0.00033 0.03606 0.03637 -1.15279 D9 0.80910 0.00075 0.00031 0.03686 0.03717 0.84626 D10 2.95686 0.00060 0.00033 0.03479 0.03513 2.99199 D11 0.96180 0.00024 0.00000 -0.00848 -0.00849 0.95331 D12 2.99134 0.00032 -0.00001 -0.01062 -0.01064 2.98071 D13 -1.21355 0.00075 -0.00004 -0.00861 -0.00865 -1.22220 D14 -1.16448 0.00007 0.00001 -0.01311 -0.01311 -1.17758 D15 0.86507 0.00015 0.00000 -0.01525 -0.01525 0.84982 D16 2.94336 0.00058 -0.00003 -0.01324 -0.01326 2.93009 D17 3.11136 -0.00031 0.00002 -0.01073 -0.01071 3.10065 D18 -1.14228 -0.00023 0.00001 -0.01286 -0.01286 -1.15513 D19 0.93601 0.00019 -0.00002 -0.01086 -0.01087 0.92514 D20 -0.79202 -0.00077 0.00044 0.04421 0.04465 -0.74737 D21 2.37538 -0.00084 0.00047 0.04875 0.04923 2.42460 D22 -2.96987 0.00037 0.00040 0.04652 0.04691 -2.92296 D23 0.19752 0.00029 0.00043 0.05106 0.05149 0.24901 D24 1.27033 0.00011 0.00041 0.04977 0.05017 1.32050 D25 -1.84545 0.00004 0.00044 0.05430 0.05474 -1.79071 D26 3.12356 -0.00027 -0.00003 -0.01352 -0.01355 3.11001 D27 -0.02116 -0.00018 -0.00005 -0.00856 -0.00860 -0.02977 D28 0.00893 -0.00036 0.00001 -0.00884 -0.00884 0.00009 D29 -3.13579 -0.00026 -0.00001 -0.00388 -0.00389 -3.13969 Item Value Threshold Converged? Maximum Force 0.005893 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.085797 0.001800 NO RMS Displacement 0.027508 0.001200 NO Predicted change in Energy=-1.469820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536388 2.421495 -0.192855 2 1 0 1.222769 1.625094 -0.401019 3 1 0 0.765269 3.367852 -0.645950 4 6 0 -0.530928 2.265971 0.556055 5 1 0 -1.181171 3.110528 0.713358 6 6 0 -0.961001 1.016291 1.290578 7 1 0 -0.867166 1.207792 2.358288 8 1 0 -2.020663 0.851423 1.106609 9 6 0 -0.196658 -0.283637 0.951921 10 1 0 0.870513 -0.144479 1.084202 11 1 0 -0.510013 -1.036131 1.673734 12 6 0 -0.497186 -0.801801 -0.434109 13 1 0 -1.537279 -0.764680 -0.713115 14 6 0 0.378010 -1.303964 -1.274846 15 1 0 0.086920 -1.680533 -2.236882 16 1 0 1.425458 -1.364276 -1.041866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071777 0.000000 3 H 1.073905 1.818379 0.000000 4 C 1.313094 2.098134 2.083047 0.000000 5 H 2.060582 3.037644 2.388004 1.077421 0.000000 6 C 2.533249 2.828603 3.501427 1.512015 2.183458 7 H 3.154579 3.486509 4.044274 2.116800 2.534718 8 H 3.269899 3.659421 4.143102 2.126821 2.441914 9 C 3.027476 2.736507 4.100228 2.601720 3.542108 10 H 2.885609 2.336954 3.916755 2.837824 3.865489 11 H 4.066238 3.793316 5.138321 3.486190 4.309009 12 C 3.393541 2.974754 4.361729 3.223785 4.134106 13 H 3.836988 3.664190 4.731180 3.436333 4.144741 14 C 3.882632 3.171209 4.729835 4.113733 5.086426 15 H 4.605073 3.948128 5.336423 4.874128 5.767689 16 H 3.980367 3.064000 4.794333 4.422611 5.468015 6 7 8 9 10 6 C 0.000000 7 H 1.088799 0.000000 8 H 1.088076 1.739039 0.000000 9 C 1.545549 2.156806 2.153900 0.000000 10 H 2.178169 2.543907 3.057977 1.084305 0.000000 11 H 2.136033 2.373050 2.483256 1.088785 1.745979 12 C 2.548555 3.460179 2.725426 1.509931 2.146612 13 H 2.742032 3.711229 2.481299 2.191121 3.067973 14 C 3.709169 4.589013 4.008822 2.515909 2.674335 15 H 4.562233 5.510743 4.693788 3.492878 3.742069 16 H 4.099095 4.840734 4.626123 2.788230 2.513172 11 12 13 14 15 11 H 0.000000 12 C 2.120867 0.000000 13 H 2.612663 1.077504 0.000000 14 C 3.091026 1.313382 2.067535 0.000000 15 H 4.008054 2.088860 2.408044 1.073337 0.000000 16 H 3.350851 2.093396 3.040625 1.074739 1.822022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.533158 1.344252 0.188830 2 1 0 -0.652809 1.590117 0.748511 3 1 0 -2.218778 2.152302 0.014897 4 6 0 -1.769945 0.139011 -0.275435 5 1 0 -2.672538 -0.031323 -0.838594 6 6 0 -0.927278 -1.100893 -0.078610 7 1 0 -1.488280 -1.789078 0.551596 8 1 0 -0.811158 -1.599152 -1.038904 9 6 0 0.474305 -0.894698 0.539264 10 1 0 0.401726 -0.362455 1.481160 11 1 0 0.873448 -1.882572 0.763410 12 6 0 1.434239 -0.195764 -0.393426 13 1 0 1.400531 -0.538800 -1.414311 14 6 0 2.294029 0.737741 -0.055339 15 1 0 2.967851 1.171769 -0.769225 16 1 0 2.366848 1.111294 0.949758 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7134751 2.3466574 1.8560402 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4572605914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene gauche alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000502 -0.000932 0.004386 Ang= -0.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723285. 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(RHF) = -231.688856457 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0018 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 0.003302329 -0.000154359 -0.002645499 2 1 -0.000497436 -0.000444339 0.000073258 3 1 -0.000446524 -0.000110217 0.000032054 4 6 -0.002241459 0.000675588 0.002182417 5 1 0.000169404 -0.000076192 0.000004275 6 6 -0.000580045 -0.001515895 0.000235605 7 1 -0.000041529 -0.000230479 -0.000634105 8 1 0.000396524 0.000200460 0.000022179 9 6 0.001049205 0.000365603 0.001844713 10 1 -0.000272481 0.000184637 -0.000026386 11 1 0.000263629 0.000204544 -0.000699711 12 6 -0.004528851 0.001786886 0.001108904 13 1 0.000254231 -0.000217233 -0.000240927 14 6 0.003210267 -0.001091516 -0.001726528 15 1 -0.000255654 0.000157547 0.000088366 16 1 0.000218391 0.000264965 0.000381384 ------------------------------------------------------------------- Cartesian Forces: Max 0.004528851 RMS 0.001270690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003281746 RMS 0.000944227 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -2.03D-04 DEPred=-1.47D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 4.0363D+00 4.6572D-01 Trust test= 1.38D+00 RLast= 1.55D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00240 0.00662 0.01272 0.01725 Eigenvalues --- 0.02658 0.02696 0.02791 0.03562 0.04170 Eigenvalues --- 0.04932 0.05291 0.06105 0.09279 0.09981 Eigenvalues --- 0.12737 0.13481 0.14414 0.15980 0.16000 Eigenvalues --- 0.16012 0.16060 0.16705 0.20817 0.21620 Eigenvalues --- 0.23080 0.27693 0.28141 0.29458 0.35442 Eigenvalues --- 0.37122 0.37199 0.37214 0.37230 0.37230 Eigenvalues --- 0.37231 0.37262 0.37463 0.37680 0.39370 Eigenvalues --- 0.54076 0.64223 RFO step: Lambda=-1.58154156D-04 EMin= 1.13505404D-03 Quartic linear search produced a step of 0.70858. Iteration 1 RMS(Cart)= 0.04437614 RMS(Int)= 0.00106996 Iteration 2 RMS(Cart)= 0.00155626 RMS(Int)= 0.00000874 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000871 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02537 0.00000 0.00044 -0.00080 -0.00036 2.02500 R2 2.02939 -0.00021 -0.00011 -0.00049 -0.00060 2.02879 R3 2.48139 0.00328 0.00280 0.00138 0.00419 2.48558 R4 2.03603 -0.00016 0.00016 -0.00039 -0.00023 2.03580 R5 2.85729 0.00016 -0.00082 0.00070 -0.00011 2.85718 R6 2.05753 -0.00067 -0.00029 -0.00053 -0.00082 2.05671 R7 2.05617 -0.00042 -0.00018 0.00054 0.00036 2.05653 R8 2.92066 -0.00158 -0.00571 -0.00137 -0.00708 2.91358 R9 2.04904 -0.00025 -0.00061 0.00059 -0.00002 2.04902 R10 2.05751 -0.00068 0.00047 -0.00093 -0.00045 2.05705 R11 2.85336 0.00027 0.00351 0.00037 0.00388 2.85724 R12 2.03619 -0.00019 0.00000 -0.00026 -0.00026 2.03593 R13 2.48193 0.00317 0.00243 0.00158 0.00401 2.48595 R14 2.02831 -0.00007 -0.00003 0.00021 0.00018 2.02849 R15 2.03096 0.00028 0.00076 -0.00046 0.00030 2.03126 A1 2.02236 0.00063 0.00429 0.00115 0.00543 2.02779 A2 2.14517 -0.00057 -0.00423 -0.00105 -0.00530 2.13987 A3 2.11559 -0.00006 0.00005 -0.00022 -0.00019 2.11540 A4 2.07257 0.00084 0.00435 0.00009 0.00443 2.07700 A5 2.22201 -0.00175 -0.00510 0.00063 -0.00448 2.21753 A6 1.98808 0.00093 0.00067 -0.00045 0.00022 1.98830 A7 1.88231 0.00133 0.00496 -0.00211 0.00284 1.88515 A8 1.89664 0.00047 0.00085 -0.00001 0.00083 1.89747 A9 2.03537 -0.00293 -0.00497 0.00158 -0.00339 2.03197 A10 1.85083 -0.00035 -0.00207 -0.00191 -0.00398 1.84685 A11 1.89672 0.00030 0.00029 -0.00248 -0.00217 1.89455 A12 1.89351 0.00137 0.00111 0.00453 0.00565 1.89916 A13 1.93056 -0.00018 -0.00318 0.00109 -0.00209 1.92847 A14 1.86889 0.00081 0.00239 0.00118 0.00357 1.87247 A15 1.97288 -0.00089 0.00351 0.00318 0.00668 1.97956 A16 1.86615 -0.00009 -0.00102 -0.00219 -0.00321 1.86294 A17 1.93041 0.00013 -0.00004 0.00056 0.00051 1.93093 A18 1.89030 0.00030 -0.00179 -0.00426 -0.00607 1.88423 A19 2.00203 0.00169 0.00316 0.00228 0.00542 2.00745 A20 2.19713 -0.00266 -0.00310 -0.00275 -0.00586 2.19127 A21 2.08363 0.00097 -0.00014 0.00027 0.00011 2.08374 A22 2.12607 -0.00012 -0.00325 -0.00067 -0.00393 2.12214 A23 2.13192 -0.00036 0.00097 0.00059 0.00154 2.13346 A24 2.02520 0.00048 0.00229 0.00008 0.00236 2.02755 D1 -3.13095 0.00050 -0.00539 0.00718 0.00179 -3.12915 D2 0.04759 0.00004 -0.00238 -0.00243 -0.00482 0.04277 D3 -0.00168 0.00002 0.00228 -0.00544 -0.00316 -0.00484 D4 -3.10633 -0.00044 0.00529 -0.01506 -0.00977 -3.11610 D5 1.95337 0.00030 0.02296 0.05138 0.07433 2.02770 D6 -2.33076 0.00082 0.02352 0.04804 0.07156 -2.25920 D7 -0.18504 0.00090 0.02207 0.05523 0.07731 -0.10773 D8 -1.15279 -0.00014 0.02577 0.04215 0.06792 -1.08487 D9 0.84626 0.00038 0.02634 0.03881 0.06515 0.91142 D10 2.99199 0.00046 0.02489 0.04600 0.07090 3.06288 D11 0.95331 0.00006 -0.00602 0.00388 -0.00213 0.95118 D12 2.98071 0.00032 -0.00754 0.00252 -0.00502 2.97569 D13 -1.22220 0.00069 -0.00613 -0.00010 -0.00621 -1.22841 D14 -1.17758 0.00014 -0.00929 0.00754 -0.00175 -1.17933 D15 0.84982 0.00040 -0.01081 0.00619 -0.00464 0.84518 D16 2.93009 0.00077 -0.00940 0.00357 -0.00583 2.92427 D17 3.10065 -0.00033 -0.00759 0.00870 0.00112 3.10177 D18 -1.15513 -0.00007 -0.00911 0.00735 -0.00177 -1.15691 D19 0.92514 0.00031 -0.00770 0.00473 -0.00296 0.92218 D20 -0.74737 -0.00061 0.03164 0.00291 0.03455 -0.71282 D21 2.42460 -0.00074 0.03488 0.01062 0.04552 2.47013 D22 -2.92296 0.00019 0.03324 -0.00136 0.03187 -2.89109 D23 0.24901 0.00006 0.03648 0.00636 0.04285 0.29186 D24 1.32050 0.00005 0.03555 0.00348 0.03900 1.35951 D25 -1.79071 -0.00008 0.03879 0.01119 0.04998 -1.74073 D26 3.11001 0.00013 -0.00960 -0.00003 -0.00962 3.10039 D27 -0.02977 -0.00003 -0.00610 0.00269 -0.00339 -0.03316 D28 0.00009 -0.00001 -0.00626 0.00799 0.00172 0.00181 D29 -3.13969 -0.00018 -0.00276 0.01071 0.00794 -3.13174 Item Value Threshold Converged? Maximum Force 0.003282 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.162593 0.001800 NO RMS Displacement 0.044445 0.001200 NO Predicted change in Energy=-1.231164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.509171 2.413990 -0.216884 2 1 0 1.148517 1.595144 -0.479611 3 1 0 0.749352 3.362933 -0.657808 4 6 0 -0.525694 2.276767 0.583281 5 1 0 -1.136602 3.137381 0.799398 6 6 0 -0.965376 1.018152 1.296424 7 1 0 -0.881009 1.191352 2.367602 8 1 0 -2.024736 0.859742 1.104099 9 6 0 -0.198034 -0.272491 0.946320 10 1 0 0.867393 -0.131562 1.090205 11 1 0 -0.511565 -1.037375 1.654544 12 6 0 -0.484530 -0.782554 -0.447903 13 1 0 -1.515849 -0.719659 -0.753100 14 6 0 0.398350 -1.318312 -1.262791 15 1 0 0.117077 -1.694309 -2.228072 16 1 0 1.436791 -1.412253 -1.001601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071586 0.000000 3 H 1.073590 1.821035 0.000000 4 C 1.315310 2.096981 2.084659 0.000000 5 H 2.065114 3.039100 2.393982 1.077299 0.000000 6 C 2.532342 2.820597 3.501046 1.511954 2.183457 7 H 3.179153 3.519751 4.065335 2.118532 2.512294 8 H 3.252902 3.621945 4.131083 2.127519 2.463588 9 C 3.011704 2.708235 4.084982 2.595742 3.539735 10 H 2.883859 2.350504 3.909090 2.828023 3.845329 11 H 4.056607 3.773678 5.128313 3.483007 4.307033 12 C 3.355399 2.884665 4.330311 3.228696 4.164955 13 H 3.769349 3.540050 4.669880 3.427082 4.175026 14 C 3.877664 3.108753 4.733209 4.145652 5.144113 15 H 4.590940 3.865421 5.333029 4.907780 5.838023 16 H 4.014523 3.065944 4.836649 4.469012 5.528574 6 7 8 9 10 6 C 0.000000 7 H 1.088365 0.000000 8 H 1.088267 1.736237 0.000000 9 C 1.541800 2.151589 2.154921 0.000000 10 H 2.173342 2.537470 3.057333 1.084296 0.000000 11 H 2.135271 2.369000 2.488318 1.088545 1.743703 12 C 2.552730 3.461296 2.734607 1.511986 2.148782 13 H 2.742910 3.713996 2.490514 2.196503 3.069768 14 C 3.724029 4.595098 4.027087 2.515867 2.676746 15 H 4.577250 5.517557 4.713162 3.492510 3.743810 16 H 4.118033 4.847936 4.645223 2.786773 2.517943 11 12 13 14 15 11 H 0.000000 12 C 2.118006 0.000000 13 H 2.627980 1.077367 0.000000 14 C 3.068830 1.315506 2.069378 0.000000 15 H 3.987664 2.088595 2.406643 1.073432 0.000000 16 H 3.315378 2.096325 3.042946 1.074898 1.823577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.500746 1.360242 0.176773 2 1 0 -0.577940 1.598135 0.666808 3 1 0 -2.183538 2.175758 0.030745 4 6 0 -1.787378 0.147708 -0.244703 5 1 0 -2.728104 -0.024094 -0.740778 6 6 0 -0.943064 -1.096161 -0.083671 7 1 0 -1.493469 -1.798092 0.539936 8 1 0 -0.842095 -1.577772 -1.054331 9 6 0 0.461029 -0.898677 0.521862 10 1 0 0.394925 -0.383606 1.473718 11 1 0 0.866350 -1.887682 0.728055 12 6 0 1.420096 -0.185623 -0.404337 13 1 0 1.362499 -0.484449 -1.437829 14 6 0 2.315302 0.706466 -0.039181 15 1 0 2.991218 1.147156 -0.747126 16 1 0 2.418720 1.030919 0.980348 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7686212 2.3439356 1.8519111 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5318197596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene gauche alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.003873 -0.001982 0.005582 Ang= -0.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723201. 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(RHF) = -231.689017693 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0018 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 0.000430173 -0.000541107 -0.000827308 2 1 -0.000248194 0.000034450 -0.000157701 3 1 -0.000142635 0.000023850 0.000079429 4 6 -0.000057253 0.000587302 0.000953302 5 1 0.000226086 0.000068520 -0.000356874 6 6 -0.001061390 -0.000466813 0.000651925 7 1 0.000284606 0.000250750 -0.000438524 8 1 0.000369083 -0.000013059 -0.000389447 9 6 0.000884625 -0.001702800 0.001011598 10 1 -0.000155823 0.000280006 -0.000401926 11 1 -0.000121874 0.000330038 -0.000248814 12 6 -0.001673452 0.000746308 0.000420082 13 1 0.000322622 0.000188453 -0.000080030 14 6 0.000746579 -0.000505665 -0.000485717 15 1 0.000150472 0.000190972 -0.000016840 16 1 0.000046374 0.000528796 0.000286846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702800 RMS 0.000566765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001708934 RMS 0.000503987 Search for a local minimum. Step number 9 out of a maximum of 78 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 DE= -1.61D-04 DEPred=-1.23D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 4.0363D+00 6.1152D-01 Trust test= 1.31D+00 RLast= 2.04D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00124 0.00231 0.00646 0.01308 0.01704 Eigenvalues --- 0.02677 0.02691 0.02839 0.03568 0.04165 Eigenvalues --- 0.04912 0.05311 0.05992 0.09355 0.09941 Eigenvalues --- 0.12739 0.13202 0.13717 0.15949 0.15999 Eigenvalues --- 0.16007 0.16100 0.17299 0.19380 0.21557 Eigenvalues --- 0.23591 0.24866 0.28344 0.30707 0.32304 Eigenvalues --- 0.37095 0.37179 0.37202 0.37230 0.37230 Eigenvalues --- 0.37232 0.37256 0.37374 0.37784 0.38419 Eigenvalues --- 0.54161 0.64832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.40740735D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47337 -0.47337 Iteration 1 RMS(Cart)= 0.02804522 RMS(Int)= 0.00039097 Iteration 2 RMS(Cart)= 0.00053264 RMS(Int)= 0.00000730 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02500 -0.00014 -0.00017 -0.00038 -0.00055 2.02446 R2 2.02879 -0.00004 -0.00028 -0.00006 -0.00034 2.02845 R3 2.48558 0.00053 0.00198 0.00033 0.00231 2.48789 R4 2.03580 -0.00015 -0.00011 -0.00034 -0.00045 2.03535 R5 2.85718 0.00035 -0.00005 0.00107 0.00102 2.85820 R6 2.05671 -0.00037 -0.00039 -0.00056 -0.00095 2.05577 R7 2.05653 -0.00029 0.00017 -0.00057 -0.00040 2.05613 R8 2.91358 -0.00006 -0.00335 0.00016 -0.00319 2.91039 R9 2.04902 -0.00017 -0.00001 -0.00033 -0.00033 2.04869 R10 2.05705 -0.00036 -0.00021 -0.00065 -0.00086 2.05619 R11 2.85724 -0.00043 0.00184 0.00027 0.00211 2.85935 R12 2.03593 -0.00028 -0.00012 -0.00062 -0.00075 2.03518 R13 2.48595 0.00068 0.00190 0.00061 0.00251 2.48846 R14 2.02849 -0.00009 0.00008 -0.00009 -0.00001 2.02848 R15 2.03126 0.00007 0.00014 -0.00022 -0.00007 2.03119 A1 2.02779 0.00012 0.00257 0.00151 0.00407 2.03186 A2 2.13987 0.00007 -0.00251 -0.00023 -0.00274 2.13713 A3 2.11540 -0.00020 -0.00009 -0.00114 -0.00124 2.11416 A4 2.07700 -0.00005 0.00210 -0.00052 0.00157 2.07858 A5 2.21753 -0.00066 -0.00212 -0.00183 -0.00395 2.21358 A6 1.98830 0.00071 0.00010 0.00236 0.00246 1.99076 A7 1.88515 0.00049 0.00135 0.00054 0.00188 1.88704 A8 1.89747 0.00018 0.00039 -0.00124 -0.00085 1.89663 A9 2.03197 -0.00149 -0.00161 -0.00297 -0.00457 2.02740 A10 1.84685 0.00005 -0.00188 0.00333 0.00145 1.84829 A11 1.89455 0.00033 -0.00103 0.00124 0.00021 1.89476 A12 1.89916 0.00056 0.00267 -0.00027 0.00240 1.90156 A13 1.92847 0.00007 -0.00099 -0.00342 -0.00441 1.92406 A14 1.87247 0.00046 0.00169 0.00153 0.00322 1.87569 A15 1.97956 -0.00117 0.00316 -0.00201 0.00114 1.98070 A16 1.86294 0.00006 -0.00152 0.00388 0.00237 1.86531 A17 1.93093 0.00000 0.00024 -0.00253 -0.00229 1.92863 A18 1.88423 0.00069 -0.00287 0.00328 0.00039 1.88462 A19 2.00745 0.00092 0.00257 0.00276 0.00529 2.01274 A20 2.19127 -0.00171 -0.00278 -0.00381 -0.00662 2.18466 A21 2.08374 0.00080 0.00005 0.00165 0.00167 2.08542 A22 2.12214 0.00045 -0.00186 0.00130 -0.00057 2.12157 A23 2.13346 -0.00070 0.00073 -0.00262 -0.00190 2.13156 A24 2.02755 0.00026 0.00112 0.00139 0.00250 2.03005 D1 -3.12915 0.00042 0.00085 -0.00387 -0.00302 -3.13217 D2 0.04277 0.00003 -0.00228 -0.00441 -0.00670 0.03608 D3 -0.00484 0.00018 -0.00149 0.00636 0.00487 0.00003 D4 -3.11610 -0.00021 -0.00462 0.00582 0.00119 -3.11490 D5 2.02770 0.00028 0.03518 0.01136 0.04654 2.07424 D6 -2.25920 0.00069 0.03388 0.01492 0.04879 -2.21041 D7 -0.10773 0.00050 0.03659 0.01137 0.04797 -0.05976 D8 -1.08487 -0.00008 0.03215 0.01088 0.04303 -1.04184 D9 0.91142 0.00033 0.03084 0.01444 0.04528 0.95669 D10 3.06288 0.00014 0.03356 0.01089 0.04446 3.10734 D11 0.95118 -0.00010 -0.00101 -0.00736 -0.00836 0.94282 D12 2.97569 0.00027 -0.00238 -0.00367 -0.00605 2.96963 D13 -1.22841 0.00073 -0.00294 0.00022 -0.00271 -1.23113 D14 -1.17933 0.00004 -0.00083 -0.00696 -0.00779 -1.18712 D15 0.84518 0.00040 -0.00219 -0.00328 -0.00548 0.83970 D16 2.92427 0.00087 -0.00276 0.00062 -0.00214 2.92212 D17 3.10177 -0.00049 0.00053 -0.01141 -0.01088 3.09089 D18 -1.15691 -0.00012 -0.00084 -0.00773 -0.00857 -1.16548 D19 0.92218 0.00034 -0.00140 -0.00383 -0.00523 0.91695 D20 -0.71282 -0.00040 0.01636 -0.01958 -0.00322 -0.71604 D21 2.47013 -0.00074 0.02155 -0.03656 -0.01500 2.45512 D22 -2.89109 0.00040 0.01509 -0.01151 0.00358 -2.88751 D23 0.29186 0.00006 0.02028 -0.02849 -0.00821 0.28365 D24 1.35951 -0.00007 0.01846 -0.01669 0.00177 1.36128 D25 -1.74073 -0.00042 0.02366 -0.03367 -0.01002 -1.75075 D26 3.10039 0.00035 -0.00455 0.01216 0.00760 3.10799 D27 -0.03316 -0.00014 -0.00161 0.00145 -0.00016 -0.03332 D28 0.00181 0.00000 0.00081 -0.00552 -0.00470 -0.00290 D29 -3.13174 -0.00050 0.00376 -0.01623 -0.01246 3.13898 Item Value Threshold Converged? Maximum Force 0.001709 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.086203 0.001800 NO RMS Displacement 0.027993 0.001200 NO Predicted change in Energy=-7.405214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496516 2.389991 -0.238753 2 1 0 1.102901 1.554520 -0.525047 3 1 0 0.752545 3.337276 -0.673849 4 6 0 -0.517719 2.274704 0.592691 5 1 0 -1.096879 3.149389 0.836743 6 6 0 -0.970563 1.017705 1.301576 7 1 0 -0.892696 1.186998 2.373362 8 1 0 -2.028967 0.866176 1.099861 9 6 0 -0.205096 -0.272204 0.952099 10 1 0 0.859500 -0.127543 1.097092 11 1 0 -0.518544 -1.039264 1.657300 12 6 0 -0.485448 -0.779903 -0.445442 13 1 0 -1.513832 -0.719996 -0.759615 14 6 0 0.411042 -1.300595 -1.257378 15 1 0 0.141769 -1.671180 -2.228153 16 1 0 1.448730 -1.379129 -0.988384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071297 0.000000 3 H 1.073409 1.822940 0.000000 4 C 1.316534 2.096285 2.084887 0.000000 5 H 2.066951 3.039262 2.395321 1.077062 0.000000 6 C 2.531423 2.814955 3.500259 1.512492 2.185430 7 H 3.193783 3.538115 4.076274 2.120024 2.500774 8 H 3.239130 3.594821 4.121794 2.127215 2.480138 9 C 2.999612 2.688818 4.072976 2.591071 3.537780 10 H 2.873016 2.349450 3.892639 2.814595 3.825374 11 H 4.047858 3.757585 5.118987 3.480773 4.307274 12 C 3.324936 2.824663 4.305341 3.226358 4.178180 13 H 3.739628 3.475016 4.648148 3.433541 4.206466 14 C 3.829533 3.027649 4.686894 4.131357 5.144077 15 H 4.536151 3.772200 5.279540 4.895108 5.845146 16 H 3.959157 2.990080 4.777875 4.440407 5.506242 6 7 8 9 10 6 C 0.000000 7 H 1.087865 0.000000 8 H 1.088057 1.736618 0.000000 9 C 1.540110 2.149896 2.155051 0.000000 10 H 2.168534 2.535168 3.054624 1.084120 0.000000 11 H 2.135880 2.368328 2.494558 1.088090 1.744728 12 C 2.553195 3.461244 2.734957 1.513102 2.147992 13 H 2.750137 3.719944 2.497790 2.200743 3.071004 14 C 3.719085 4.590221 4.025557 2.513763 2.668463 15 H 4.574535 5.514820 4.714440 3.491626 3.735667 16 H 4.103865 4.834110 4.636435 2.779550 2.502573 11 12 13 14 15 11 H 0.000000 12 C 2.118936 0.000000 13 H 2.633251 1.076971 0.000000 14 C 3.070468 1.316835 2.071232 0.000000 15 H 3.991501 2.089458 2.408811 1.073427 0.000000 16 H 3.314411 2.096402 3.043610 1.074859 1.824957 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.460676 1.373242 0.167466 2 1 0 -0.514476 1.595282 0.618110 3 1 0 -2.136019 2.198338 0.043629 4 6 0 -1.787691 0.160744 -0.227722 5 1 0 -2.750742 0.000045 -0.682445 6 6 0 -0.954509 -1.093843 -0.088255 7 1 0 -1.506506 -1.799731 0.528568 8 1 0 -0.862392 -1.561286 -1.066457 9 6 0 0.451435 -0.911871 0.513532 10 1 0 0.387813 -0.400793 1.467506 11 1 0 0.852371 -1.903608 0.712649 12 6 0 1.413856 -0.195412 -0.408374 13 1 0 1.357879 -0.481496 -1.445143 14 6 0 2.303753 0.698334 -0.029754 15 1 0 2.980050 1.149583 -0.730641 16 1 0 2.395017 1.016502 0.992871 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7458174 2.3742556 1.8636002 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8295868257 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene gauche alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001994 -0.000624 0.004133 Ang= -0.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723305. 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(RHF) = -231.689103615 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0018 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 -0.000586646 -0.000204890 0.001055890 2 1 -0.000208594 0.000408203 -0.000521062 3 1 -0.000104301 -0.000016890 -0.000285026 4 6 0.001225407 0.000242936 0.000115016 5 1 0.000049432 0.000097755 -0.000421577 6 6 -0.001311737 0.000364434 0.000196669 7 1 0.000294635 0.000424015 -0.000252026 8 1 0.000079746 -0.000137328 -0.000216511 9 6 0.000557792 -0.002257045 0.000187233 10 1 -0.000006123 -0.000094880 -0.000258412 11 1 -0.000187928 0.000231528 -0.000006759 12 6 0.000760316 0.000758198 -0.000256046 13 1 0.000039095 -0.000197647 0.000287058 14 6 -0.000898519 0.000338479 0.000098707 15 1 0.000311263 0.000000054 0.000018464 16 1 -0.000013835 0.000043078 0.000258382 ------------------------------------------------------------------- Cartesian Forces: Max 0.002257045 RMS 0.000543473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001191608 RMS 0.000375044 Search for a local minimum. Step number 10 out of a maximum of 78 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 DE= -8.59D-05 DEPred=-7.41D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 4.0363D+00 3.5659D-01 Trust test= 1.16D+00 RLast= 1.19D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00108 0.00217 0.00595 0.01333 0.01687 Eigenvalues --- 0.02670 0.02738 0.02946 0.03583 0.04161 Eigenvalues --- 0.04827 0.05273 0.05394 0.09451 0.09895 Eigenvalues --- 0.12887 0.13486 0.14484 0.15928 0.16004 Eigenvalues --- 0.16013 0.16185 0.16956 0.19579 0.21653 Eigenvalues --- 0.23091 0.25015 0.28406 0.29903 0.35550 Eigenvalues --- 0.37048 0.37170 0.37210 0.37230 0.37231 Eigenvalues --- 0.37240 0.37259 0.37349 0.37704 0.41175 Eigenvalues --- 0.54191 0.70730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.89345800D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03570 0.19885 -0.23455 Iteration 1 RMS(Cart)= 0.02362724 RMS(Int)= 0.00035506 Iteration 2 RMS(Cart)= 0.00055780 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02446 -0.00030 -0.00010 -0.00048 -0.00058 2.02387 R2 2.02845 0.00008 -0.00015 0.00028 0.00013 2.02858 R3 2.48789 -0.00083 0.00106 -0.00074 0.00033 2.48822 R4 2.03535 -0.00004 -0.00007 0.00014 0.00007 2.03543 R5 2.85820 0.00058 0.00001 0.00066 0.00067 2.85886 R6 2.05577 -0.00016 -0.00023 -0.00008 -0.00030 2.05547 R7 2.05613 -0.00002 0.00007 0.00002 0.00009 2.05622 R8 2.91039 0.00119 -0.00178 0.00227 0.00050 2.91088 R9 2.04869 -0.00005 -0.00002 0.00000 -0.00001 2.04868 R10 2.05619 -0.00011 -0.00014 0.00000 -0.00014 2.05605 R11 2.85935 -0.00073 0.00099 -0.00089 0.00010 2.85945 R12 2.03518 -0.00013 -0.00009 -0.00009 -0.00017 2.03501 R13 2.48846 -0.00079 0.00103 -0.00072 0.00031 2.48877 R14 2.02848 -0.00009 0.00004 -0.00015 -0.00011 2.02838 R15 2.03119 0.00005 0.00007 0.00024 0.00031 2.03150 A1 2.03186 -0.00034 0.00142 -0.00109 0.00032 2.03218 A2 2.13713 0.00053 -0.00134 0.00183 0.00048 2.13761 A3 2.11416 -0.00020 -0.00009 -0.00078 -0.00088 2.11328 A4 2.07858 -0.00075 0.00110 -0.00177 -0.00068 2.07789 A5 2.21358 0.00083 -0.00119 0.00304 0.00184 2.21542 A6 1.99076 -0.00007 0.00014 -0.00113 -0.00101 1.98975 A7 1.88704 -0.00038 0.00073 -0.00200 -0.00126 1.88577 A8 1.89663 -0.00018 0.00017 -0.00039 -0.00022 1.89640 A9 2.02740 0.00049 -0.00096 0.00256 0.00160 2.02900 A10 1.84829 0.00023 -0.00088 0.00127 0.00039 1.84869 A11 1.89476 0.00001 -0.00050 -0.00012 -0.00063 1.89413 A12 1.90156 -0.00018 0.00141 -0.00139 0.00002 1.90158 A13 1.92406 0.00036 -0.00065 -0.00071 -0.00135 1.92271 A14 1.87569 0.00009 0.00095 -0.00108 -0.00013 1.87556 A15 1.98070 -0.00083 0.00161 -0.00092 0.00069 1.98139 A16 1.86531 -0.00001 -0.00067 0.00203 0.00136 1.86667 A17 1.92863 -0.00009 0.00004 -0.00108 -0.00103 1.92760 A18 1.88462 0.00054 -0.00141 0.00202 0.00060 1.88522 A19 2.01274 0.00005 0.00146 -0.00066 0.00079 2.01353 A20 2.18466 -0.00044 -0.00161 -0.00020 -0.00182 2.18283 A21 2.08542 0.00038 0.00009 0.00070 0.00078 2.08620 A22 2.12157 0.00057 -0.00094 0.00195 0.00101 2.12258 A23 2.13156 -0.00054 0.00029 -0.00160 -0.00131 2.13025 A24 2.03005 -0.00003 0.00064 -0.00035 0.00029 2.03034 D1 -3.13217 0.00056 0.00031 0.00832 0.00863 -3.12354 D2 0.03608 0.00022 -0.00137 0.00142 0.00005 0.03613 D3 0.00003 -0.00008 -0.00057 0.00182 0.00125 0.00129 D4 -3.11490 -0.00042 -0.00225 -0.00508 -0.00733 -3.12223 D5 2.07424 0.00034 0.01909 0.02669 0.04578 2.12003 D6 -2.21041 0.00031 0.01853 0.02695 0.04547 -2.16494 D7 -0.05976 0.00028 0.01984 0.02664 0.04648 -0.01328 D8 -1.04184 0.00002 0.01747 0.02010 0.03757 -1.00427 D9 0.95669 0.00000 0.01690 0.02036 0.03726 0.99395 D10 3.10734 -0.00004 0.01822 0.02005 0.03827 -3.13758 D11 0.94282 -0.00014 -0.00080 -0.00055 -0.00134 0.94147 D12 2.96963 0.00009 -0.00139 0.00088 -0.00051 2.96912 D13 -1.23113 0.00032 -0.00155 0.00211 0.00057 -1.23056 D14 -1.18712 0.00001 -0.00069 0.00038 -0.00031 -1.18743 D15 0.83970 0.00024 -0.00128 0.00181 0.00052 0.84022 D16 2.92212 0.00047 -0.00144 0.00304 0.00160 2.92372 D17 3.09089 -0.00017 -0.00013 -0.00032 -0.00045 3.09044 D18 -1.16548 0.00006 -0.00072 0.00111 0.00038 -1.16510 D19 0.91695 0.00029 -0.00088 0.00234 0.00146 0.91841 D20 -0.71604 -0.00018 0.00799 -0.01322 -0.00523 -0.72127 D21 2.45512 -0.00014 0.01014 -0.00681 0.00334 2.45846 D22 -2.88751 0.00003 0.00760 -0.01075 -0.00315 -2.89066 D23 0.28365 0.00008 0.00976 -0.00434 0.00542 0.28907 D24 1.36128 -0.00022 0.00921 -0.01377 -0.00456 1.35671 D25 -1.75075 -0.00017 0.01136 -0.00735 0.00401 -1.74674 D26 3.10799 0.00001 -0.00198 -0.00566 -0.00765 3.10035 D27 -0.03332 0.00003 -0.00080 -0.00146 -0.00226 -0.03558 D28 -0.00290 0.00007 0.00023 0.00102 0.00126 -0.00164 D29 3.13898 0.00008 0.00142 0.00523 0.00664 -3.13756 Item Value Threshold Converged? Maximum Force 0.001192 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.098909 0.001800 NO RMS Displacement 0.023642 0.001200 NO Predicted change in Energy=-3.441248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482984 2.386663 -0.254699 2 1 0 1.059642 1.543838 -0.577387 3 1 0 0.743686 3.336087 -0.682467 4 6 0 -0.507771 2.277771 0.605687 5 1 0 -1.062219 3.159722 0.879360 6 6 0 -0.971337 1.018149 1.303655 7 1 0 -0.900155 1.181787 2.376622 8 1 0 -2.028997 0.872837 1.093387 9 6 0 -0.209586 -0.274244 0.954074 10 1 0 0.854401 -0.134045 1.107631 11 1 0 -0.532461 -1.042799 1.653255 12 6 0 -0.479835 -0.774058 -0.448348 13 1 0 -1.505575 -0.712457 -0.770419 14 6 0 0.422388 -1.298606 -1.251671 15 1 0 0.161650 -1.670204 -2.224325 16 1 0 1.456444 -1.383496 -0.970250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070988 0.000000 3 H 1.073479 1.822917 0.000000 4 C 1.316707 2.096451 2.084591 0.000000 5 H 2.066728 3.038995 2.394097 1.077101 0.000000 6 C 2.533051 2.817720 3.501260 1.512845 2.185091 7 H 3.207593 3.563433 4.086716 2.119282 2.486018 8 H 3.227856 3.575111 4.112059 2.127397 2.492050 9 C 3.003533 2.694761 4.076945 2.592888 3.539024 10 H 2.889266 2.386776 3.906216 2.815016 3.817648 11 H 4.053718 3.768455 5.124334 3.481981 4.305896 12 C 3.309785 2.785549 4.294777 3.228844 4.192447 13 H 3.718183 3.421764 4.632237 3.439585 4.232270 14 C 3.818224 2.990023 4.680556 4.135873 5.159655 15 H 4.521156 3.721406 5.270582 4.903427 5.870171 16 H 3.959007 2.980114 4.781768 4.443714 5.514123 6 7 8 9 10 6 C 0.000000 7 H 1.087705 0.000000 8 H 1.088105 1.736786 0.000000 9 C 1.540373 2.149548 2.155332 0.000000 10 H 2.167785 2.533815 3.054176 1.084114 0.000000 11 H 2.135963 2.367962 2.494540 1.088017 1.745545 12 C 2.554035 3.461569 2.736624 1.513155 2.147294 13 H 2.753578 3.722709 2.502179 2.201248 3.071013 14 C 3.720150 4.589770 4.027872 2.512772 2.666298 15 H 4.577941 5.516339 4.719449 3.491238 3.733848 16 H 4.102763 4.830714 4.636586 2.776530 2.498235 11 12 13 14 15 11 H 0.000000 12 C 2.119370 0.000000 13 H 2.632541 1.076879 0.000000 14 C 3.068513 1.316998 2.071767 0.000000 15 H 3.988867 2.090137 2.410553 1.073371 0.000000 16 H 3.309774 2.095942 3.043647 1.075023 1.825211 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.447613 1.380217 0.159671 2 1 0 -0.482545 1.605487 0.565765 3 1 0 -2.124755 2.205991 0.050433 4 6 0 -1.793639 0.164154 -0.207989 5 1 0 -2.773319 0.002776 -0.625520 6 6 0 -0.958945 -1.092354 -0.093206 7 1 0 -1.507707 -1.806937 0.516166 8 1 0 -0.873269 -1.544585 -1.079167 9 6 0 0.451017 -0.921620 0.503122 10 1 0 0.392318 -0.424960 1.464988 11 1 0 0.851747 -1.916864 0.683915 12 6 0 1.409211 -0.190396 -0.411654 13 1 0 1.351364 -0.461649 -1.452204 14 6 0 2.303966 0.693018 -0.019894 15 1 0 2.982579 1.152048 -0.713364 16 1 0 2.399606 0.990584 1.008689 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7467101 2.3801014 1.8622702 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8518144351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene gauche alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002731 -0.000763 0.001514 Ang= -0.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723294. 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(RHF) = -231.689137000 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0018 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 -0.000923444 -0.000184494 0.000947950 2 1 0.000052276 0.000305413 -0.000201894 3 1 -0.000016021 0.000008092 -0.000149505 4 6 0.000966717 0.000022867 -0.000332123 5 1 0.000127948 0.000116964 -0.000255869 6 6 -0.001013399 0.000530295 0.000332635 7 1 0.000259870 0.000322909 -0.000184654 8 1 -0.000003253 -0.000069013 -0.000170259 9 6 0.000582982 -0.001469299 -0.000216338 10 1 0.000045148 -0.000055487 -0.000219478 11 1 -0.000183006 0.000155429 -0.000087702 12 6 0.000742539 -0.000225347 0.000053455 13 1 0.000037135 0.000081178 0.000142485 14 6 -0.000898462 0.000117416 0.000322229 15 1 0.000290831 0.000194089 -0.000079261 16 1 -0.000067862 0.000148988 0.000098328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469299 RMS 0.000436165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001152040 RMS 0.000299839 Search for a local minimum. Step number 11 out of a maximum of 78 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 DE= -3.34D-05 DEPred=-3.44D-05 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 4.0363D+00 3.1429D-01 Trust test= 9.70D-01 RLast= 1.05D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00156 0.00196 0.00556 0.01478 0.01663 Eigenvalues --- 0.02678 0.02778 0.03365 0.03579 0.03976 Eigenvalues --- 0.04635 0.05054 0.05345 0.09421 0.09898 Eigenvalues --- 0.12868 0.13542 0.13997 0.15778 0.16002 Eigenvalues --- 0.16013 0.16168 0.16233 0.19129 0.21576 Eigenvalues --- 0.22247 0.24653 0.28518 0.29232 0.34583 Eigenvalues --- 0.36987 0.37179 0.37213 0.37230 0.37239 Eigenvalues --- 0.37242 0.37247 0.37334 0.37660 0.39131 Eigenvalues --- 0.54191 0.67477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.13764604D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43508 -0.15045 -0.80525 0.52062 Iteration 1 RMS(Cart)= 0.02123398 RMS(Int)= 0.00020123 Iteration 2 RMS(Cart)= 0.00030542 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02387 -0.00015 -0.00022 -0.00007 -0.00029 2.02358 R2 2.02858 0.00006 0.00027 0.00001 0.00029 2.02887 R3 2.48822 -0.00105 -0.00138 0.00043 -0.00095 2.48727 R4 2.03543 -0.00004 0.00003 -0.00003 0.00000 2.03543 R5 2.85886 0.00028 0.00064 0.00050 0.00113 2.86000 R6 2.05547 -0.00012 0.00003 -0.00058 -0.00055 2.05491 R7 2.05622 0.00005 -0.00026 0.00001 -0.00026 2.05597 R8 2.91088 0.00115 0.00300 0.00201 0.00500 2.91588 R9 2.04868 0.00001 -0.00009 -0.00009 -0.00018 2.04850 R10 2.05605 -0.00011 -0.00007 -0.00064 -0.00071 2.05534 R11 2.85945 -0.00062 -0.00138 -0.00077 -0.00215 2.85730 R12 2.03501 -0.00007 -0.00015 0.00009 -0.00006 2.03495 R13 2.48877 -0.00085 -0.00124 0.00051 -0.00073 2.48803 R14 2.02838 -0.00007 -0.00014 -0.00011 -0.00025 2.02812 R15 2.03150 -0.00005 -0.00004 0.00016 0.00012 2.03162 A1 2.03218 -0.00027 -0.00153 -0.00033 -0.00186 2.03032 A2 2.13761 0.00040 0.00219 0.00049 0.00267 2.14028 A3 2.11328 -0.00014 -0.00064 -0.00023 -0.00087 2.11241 A4 2.07789 -0.00058 -0.00216 -0.00077 -0.00292 2.07497 A5 2.21542 0.00056 0.00201 0.00061 0.00262 2.21803 A6 1.98975 0.00002 0.00015 0.00019 0.00034 1.99009 A7 1.88577 -0.00033 -0.00149 -0.00102 -0.00250 1.88327 A8 1.89640 -0.00008 -0.00077 0.00127 0.00049 1.89690 A9 2.02900 0.00030 0.00116 -0.00088 0.00028 2.02929 A10 1.84869 0.00017 0.00265 -0.00041 0.00224 1.85092 A11 1.89413 0.00009 0.00092 -0.00057 0.00035 1.89449 A12 1.90158 -0.00016 -0.00225 0.00160 -0.00066 1.90092 A13 1.92271 0.00025 -0.00076 0.00166 0.00089 1.92360 A14 1.87556 0.00005 -0.00100 0.00045 -0.00055 1.87501 A15 1.98139 -0.00049 -0.00285 -0.00077 -0.00363 1.97775 A16 1.86667 0.00003 0.00293 -0.00028 0.00266 1.86932 A17 1.92760 -0.00006 -0.00137 0.00073 -0.00066 1.92694 A18 1.88522 0.00025 0.00353 -0.00185 0.00170 1.88692 A19 2.01353 -0.00008 -0.00097 0.00057 -0.00040 2.01313 A20 2.18283 -0.00014 0.00038 -0.00142 -0.00104 2.18179 A21 2.08620 0.00023 0.00076 0.00088 0.00163 2.08783 A22 2.12258 0.00044 0.00232 0.00052 0.00284 2.12541 A23 2.13025 -0.00038 -0.00191 -0.00061 -0.00253 2.12772 A24 2.03034 -0.00005 -0.00039 0.00010 -0.00029 2.03005 D1 -3.12354 0.00012 0.00196 -0.00069 0.00126 -3.12228 D2 0.03613 0.00000 0.00062 -0.00214 -0.00151 0.03462 D3 0.00129 -0.00005 0.00357 -0.00592 -0.00235 -0.00106 D4 -3.12223 -0.00016 0.00224 -0.00736 -0.00512 -3.12735 D5 2.12003 0.00010 -0.00553 -0.00621 -0.01173 2.10830 D6 -2.16494 0.00008 -0.00359 -0.00657 -0.01015 -2.17509 D7 -0.01328 0.00003 -0.00637 -0.00405 -0.01042 -0.02370 D8 -1.00427 0.00000 -0.00676 -0.00758 -0.01435 -1.01862 D9 0.99395 -0.00002 -0.00482 -0.00794 -0.01277 0.98118 D10 -3.13758 -0.00008 -0.00760 -0.00543 -0.01304 3.13257 D11 0.94147 -0.00014 -0.00185 0.00137 -0.00049 0.94098 D12 2.96912 0.00006 0.00067 0.00216 0.00283 2.97195 D13 -1.23056 0.00011 0.00271 -0.00031 0.00238 -1.22818 D14 -1.18743 0.00001 -0.00144 0.00377 0.00233 -1.18510 D15 0.84022 0.00021 0.00108 0.00456 0.00565 0.84587 D16 2.92372 0.00026 0.00312 0.00209 0.00520 2.92892 D17 3.09044 -0.00016 -0.00387 0.00371 -0.00016 3.09028 D18 -1.16510 0.00004 -0.00135 0.00451 0.00316 -1.16193 D19 0.91841 0.00009 0.00069 0.00203 0.00271 0.92112 D20 -0.72127 0.00001 -0.02118 -0.01295 -0.03413 -0.75540 D21 2.45846 -0.00015 -0.02652 -0.01388 -0.04040 2.41806 D22 -2.89066 0.00009 -0.01695 -0.01513 -0.03208 -2.92274 D23 0.28907 -0.00007 -0.02229 -0.01606 -0.03836 0.25071 D24 1.35671 -0.00006 -0.02179 -0.01412 -0.03590 1.32082 D25 -1.74674 -0.00023 -0.02713 -0.01505 -0.04217 -1.78891 D26 3.10035 0.00030 0.00384 0.00664 0.01048 3.11082 D27 -0.03558 0.00001 0.00074 0.00475 0.00548 -0.03010 D28 -0.00164 0.00014 -0.00169 0.00568 0.00399 0.00235 D29 -3.13756 -0.00015 -0.00479 0.00379 -0.00100 -3.13857 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.097328 0.001800 NO RMS Displacement 0.021279 0.001200 NO Predicted change in Energy=-1.416534D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.493397 2.376489 -0.255224 2 1 0 1.077281 1.534906 -0.567480 3 1 0 0.751288 3.323089 -0.691253 4 6 0 -0.503521 2.271386 0.597713 5 1 0 -1.062374 3.155090 0.856358 6 6 0 -0.972213 1.017381 1.303628 7 1 0 -0.897973 1.189187 2.374813 8 1 0 -2.030295 0.874494 1.094520 9 6 0 -0.214706 -0.282611 0.961412 10 1 0 0.849998 -0.146748 1.113207 11 1 0 -0.543152 -1.045538 1.663571 12 6 0 -0.487898 -0.783567 -0.438806 13 1 0 -1.518573 -0.746889 -0.748584 14 6 0 0.420079 -1.275296 -1.255657 15 1 0 0.163402 -1.642437 -2.230931 16 1 0 1.458520 -1.331993 -0.983184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070834 0.000000 3 H 1.073630 1.821865 0.000000 4 C 1.316205 2.097382 2.083761 0.000000 5 H 2.064524 3.038163 2.390125 1.077101 0.000000 6 C 2.534800 2.822995 3.502328 1.513445 2.185858 7 H 3.203544 3.560651 4.083425 2.117742 2.489479 8 H 3.232154 3.585445 4.113613 2.128183 2.488917 9 C 3.008726 2.703722 4.082343 2.595880 3.542226 10 H 2.892490 2.388373 3.912237 2.818709 3.824300 11 H 4.057891 3.776517 5.128906 3.484195 4.308882 12 C 3.314001 2.800297 4.296969 3.226044 4.185749 13 H 3.747922 3.460903 4.660502 3.457287 4.243748 14 C 3.787054 2.966941 4.644717 4.106942 5.127045 15 H 4.490443 3.701048 5.231890 4.874836 5.835250 16 H 3.900542 2.921859 4.717541 4.396951 5.465595 6 7 8 9 10 6 C 0.000000 7 H 1.087413 0.000000 8 H 1.087970 1.737911 0.000000 9 C 1.543020 2.151917 2.157075 0.000000 10 H 2.170694 2.536094 3.056039 1.084019 0.000000 11 H 2.137590 2.371868 2.494381 1.087640 1.746880 12 C 2.552264 3.460689 2.734820 1.512019 2.145752 13 H 2.760930 3.726814 2.507544 2.199934 3.071900 14 C 3.707396 4.581620 4.018614 2.510730 2.658941 15 H 4.566986 5.509763 4.712311 3.490436 3.727165 16 H 4.081364 4.815137 4.621392 2.771704 2.483941 11 12 13 14 15 11 H 0.000000 12 C 2.119356 0.000000 13 H 2.618995 1.076847 0.000000 14 C 3.082612 1.316611 2.072368 0.000000 15 H 4.002831 2.091307 2.414208 1.073236 0.000000 16 H 3.330775 2.094197 3.043102 1.075088 1.824987 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.440875 1.380908 0.161035 2 1 0 -0.481454 1.605783 0.580115 3 1 0 -2.113957 2.208700 0.041028 4 6 0 -1.785058 0.166793 -0.212941 5 1 0 -2.759861 0.011862 -0.644104 6 6 0 -0.956982 -1.094301 -0.092733 7 1 0 -1.512260 -1.801836 0.518434 8 1 0 -0.870820 -1.549818 -1.076989 9 6 0 0.454918 -0.929577 0.507527 10 1 0 0.397720 -0.429774 1.467747 11 1 0 0.850192 -1.926494 0.688845 12 6 0 1.413720 -0.203203 -0.408596 13 1 0 1.376486 -0.499453 -1.443221 14 6 0 2.281526 0.709052 -0.023668 15 1 0 2.958266 1.172925 -0.715536 16 1 0 2.352195 1.030070 0.999937 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6900914 2.4031377 1.8711710 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9494226162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene gauche alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001245 0.000587 -0.000790 Ang= 0.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723362. 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(RHF) = -231.689157332 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0018 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 -0.000455186 -0.000058650 0.000275583 2 1 -0.000046497 0.000131933 -0.000061970 3 1 0.000104368 0.000013156 0.000086036 4 6 0.000245577 -0.000159040 -0.000314398 5 1 -0.000020516 0.000010751 -0.000018019 6 6 0.000130174 0.000161950 0.000047348 7 1 0.000044924 0.000047825 0.000087022 8 1 0.000031202 -0.000001626 -0.000112833 9 6 -0.000163134 -0.000210626 -0.000074892 10 1 -0.000015456 -0.000006411 -0.000003105 11 1 -0.000054886 0.000028502 0.000127287 12 6 0.000559668 -0.000074934 -0.000195734 13 1 0.000038178 0.000061789 0.000035820 14 6 -0.000401470 0.000078187 0.000144419 15 1 0.000046046 -0.000054839 0.000011633 16 1 -0.000042992 0.000032032 -0.000034195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559668 RMS 0.000160911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488212 RMS 0.000126813 Search for a local minimum. Step number 12 out of a maximum of 78 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= -2.03D-05 DEPred=-1.42D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 9.83D-02 DXNew= 4.0363D+00 2.9481D-01 Trust test= 1.44D+00 RLast= 9.83D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00143 0.00210 0.00501 0.01481 0.01693 Eigenvalues --- 0.02665 0.02934 0.03358 0.03632 0.04131 Eigenvalues --- 0.04651 0.05003 0.05348 0.09451 0.09929 Eigenvalues --- 0.12808 0.13482 0.14528 0.15245 0.15982 Eigenvalues --- 0.16010 0.16020 0.16337 0.20306 0.20993 Eigenvalues --- 0.21940 0.25991 0.27855 0.28670 0.33963 Eigenvalues --- 0.36911 0.37172 0.37202 0.37224 0.37232 Eigenvalues --- 0.37244 0.37259 0.37315 0.37615 0.38809 Eigenvalues --- 0.54099 0.64281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.23710469D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62729 0.69844 -0.25222 -0.35073 0.27721 Iteration 1 RMS(Cart)= 0.00602262 RMS(Int)= 0.00001758 Iteration 2 RMS(Cart)= 0.00002089 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02358 -0.00011 -0.00002 -0.00014 -0.00016 2.02342 R2 2.02887 0.00000 0.00008 -0.00001 0.00007 2.02893 R3 2.48727 -0.00049 -0.00053 -0.00021 -0.00074 2.48652 R4 2.03543 0.00002 0.00006 0.00006 0.00011 2.03554 R5 2.86000 -0.00009 -0.00010 -0.00041 -0.00051 2.85948 R6 2.05491 0.00010 0.00027 -0.00006 0.00021 2.05512 R7 2.05597 -0.00001 0.00000 0.00009 0.00009 2.05605 R8 2.91588 0.00010 0.00003 0.00053 0.00056 2.91644 R9 2.04850 -0.00002 0.00004 0.00003 0.00007 2.04857 R10 2.05534 0.00008 0.00028 -0.00011 0.00017 2.05551 R11 2.85730 -0.00001 -0.00009 -0.00019 -0.00028 2.85702 R12 2.03495 -0.00004 -0.00002 0.00003 0.00001 2.03496 R13 2.48803 -0.00037 -0.00055 0.00000 -0.00055 2.48748 R14 2.02812 0.00000 0.00001 -0.00003 -0.00002 2.02810 R15 2.03162 -0.00005 -0.00003 -0.00001 -0.00004 2.03158 A1 2.03032 -0.00008 -0.00041 -0.00023 -0.00064 2.02968 A2 2.14028 0.00010 0.00043 0.00027 0.00069 2.14097 A3 2.11241 -0.00002 0.00000 -0.00001 -0.00001 2.11240 A4 2.07497 -0.00015 -0.00025 -0.00028 -0.00052 2.07444 A5 2.21803 0.00029 0.00057 0.00073 0.00131 2.21934 A6 1.99009 -0.00014 -0.00033 -0.00048 -0.00081 1.98928 A7 1.88327 -0.00014 -0.00013 -0.00044 -0.00056 1.88271 A8 1.89690 -0.00018 -0.00055 -0.00011 -0.00066 1.89624 A9 2.02929 0.00045 0.00102 0.00053 0.00155 2.03084 A10 1.85092 0.00010 0.00050 -0.00012 0.00038 1.85130 A11 1.89449 -0.00011 0.00028 -0.00039 -0.00011 1.89438 A12 1.90092 -0.00014 -0.00114 0.00046 -0.00068 1.90024 A13 1.92360 0.00003 -0.00052 0.00071 0.00019 1.92379 A14 1.87501 -0.00014 -0.00059 -0.00049 -0.00108 1.87393 A15 1.97775 0.00004 -0.00019 0.00050 0.00031 1.97807 A16 1.86932 0.00001 0.00052 -0.00032 0.00019 1.86952 A17 1.92694 -0.00004 -0.00040 0.00056 0.00014 1.92708 A18 1.88692 0.00008 0.00127 -0.00108 0.00020 1.88712 A19 2.01313 -0.00019 -0.00070 -0.00031 -0.00101 2.01212 A20 2.18179 0.00028 0.00094 0.00032 0.00126 2.18305 A21 2.08783 -0.00009 -0.00026 0.00004 -0.00022 2.08761 A22 2.12541 0.00007 0.00032 0.00019 0.00051 2.12593 A23 2.12772 -0.00003 -0.00005 0.00001 -0.00004 2.12768 A24 2.03005 -0.00004 -0.00027 -0.00020 -0.00047 2.02958 D1 -3.12228 0.00003 0.00162 -0.00231 -0.00069 -3.12297 D2 0.03462 0.00006 0.00142 0.00000 0.00142 0.03604 D3 -0.00106 0.00010 0.00252 -0.00075 0.00176 0.00070 D4 -3.12735 0.00013 0.00232 0.00156 0.00388 -3.12347 D5 2.10830 0.00004 0.00210 0.00449 0.00659 2.11489 D6 -2.17509 -0.00001 0.00234 0.00406 0.00641 -2.16868 D7 -0.02370 -0.00002 0.00112 0.00498 0.00610 -0.01760 D8 -1.01862 0.00006 0.00192 0.00670 0.00862 -1.01000 D9 0.98118 0.00002 0.00216 0.00627 0.00844 0.98961 D10 3.13257 0.00001 0.00094 0.00719 0.00813 3.14070 D11 0.94098 0.00005 -0.00028 0.00218 0.00190 0.94289 D12 2.97195 0.00000 -0.00028 0.00190 0.00162 2.97358 D13 -1.22818 0.00004 0.00082 0.00053 0.00134 -1.22684 D14 -1.18510 0.00000 -0.00106 0.00270 0.00164 -1.18346 D15 0.84587 -0.00004 -0.00106 0.00241 0.00136 0.84723 D16 2.92892 0.00000 0.00004 0.00104 0.00108 2.93000 D17 3.09028 0.00002 -0.00120 0.00281 0.00161 3.09189 D18 -1.16193 -0.00002 -0.00119 0.00252 0.00133 -1.16060 D19 0.92112 0.00001 -0.00010 0.00115 0.00105 0.92217 D20 -0.75540 0.00006 0.00120 0.00559 0.00679 -0.74860 D21 2.41806 0.00008 0.00242 0.00346 0.00588 2.42394 D22 -2.92274 0.00001 0.00236 0.00385 0.00620 -2.91654 D23 0.25071 0.00003 0.00358 0.00171 0.00529 0.25600 D24 1.32082 -0.00003 0.00121 0.00456 0.00577 1.32659 D25 -1.78891 -0.00001 0.00243 0.00242 0.00485 -1.78406 D26 3.11082 -0.00005 -0.00317 0.00367 0.00049 3.11132 D27 -0.03010 -0.00004 -0.00185 0.00100 -0.00085 -0.03095 D28 0.00235 -0.00003 -0.00190 0.00145 -0.00045 0.00191 D29 -3.13857 -0.00002 -0.00058 -0.00121 -0.00179 -3.14036 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.021711 0.001800 NO RMS Displacement 0.006021 0.001200 NO Predicted change in Energy=-3.688813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489061 2.379612 -0.258022 2 1 0 1.069872 1.538871 -0.577895 3 1 0 0.748204 3.328264 -0.688908 4 6 0 -0.503411 2.272388 0.599218 5 1 0 -1.058306 3.156444 0.865323 6 6 0 -0.971453 1.017441 1.303304 7 1 0 -0.897898 1.188722 2.374731 8 1 0 -2.029355 0.874572 1.093035 9 6 0 -0.214302 -0.283124 0.961143 10 1 0 0.850269 -0.148650 1.115370 11 1 0 -0.545543 -1.045769 1.662435 12 6 0 -0.485204 -0.782906 -0.439781 13 1 0 -1.514593 -0.738752 -0.752867 14 6 0 0.421473 -1.280680 -1.253942 15 1 0 0.165572 -1.646007 -2.230089 16 1 0 1.458873 -1.343482 -0.978952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070750 0.000000 3 H 1.073666 1.821461 0.000000 4 C 1.315810 2.097346 2.083430 0.000000 5 H 2.063908 3.037855 2.389275 1.077161 0.000000 6 C 2.535025 2.824501 3.502290 1.513174 2.185110 7 H 3.205193 3.565491 4.083280 2.117168 2.485151 8 H 3.230003 3.583086 4.112269 2.127498 2.490326 9 C 3.011851 2.708765 4.085487 2.597155 3.542901 10 H 2.899790 2.400645 3.918515 2.821398 3.824765 11 H 4.061009 3.782725 5.131741 3.484591 4.307773 12 C 3.314174 2.797854 4.299427 3.227177 4.189298 13 H 3.739477 3.449295 4.654563 3.452185 4.242556 14 C 3.793964 2.971082 4.654931 4.112652 5.135085 15 H 4.494363 3.700128 5.240044 4.879173 5.843200 16 H 3.914294 2.936005 4.734383 4.406324 5.476026 6 7 8 9 10 6 C 0.000000 7 H 1.087522 0.000000 8 H 1.088017 1.738284 0.000000 9 C 1.543315 2.152177 2.156867 0.000000 10 H 2.171119 2.535871 3.056096 1.084058 0.000000 11 H 2.137103 2.371597 2.492715 1.087731 1.747111 12 C 2.552652 3.461085 2.735171 1.511872 2.145755 13 H 2.758088 3.725230 2.505024 2.199132 3.071010 14 C 3.709596 4.583225 4.019946 2.511160 2.660638 15 H 4.568550 5.510992 4.713192 3.490804 3.728671 16 H 4.085233 4.818051 4.623919 2.772695 2.486806 11 12 13 14 15 11 H 0.000000 12 C 2.119446 0.000000 13 H 2.620496 1.076854 0.000000 14 C 3.081486 1.316320 2.071983 0.000000 15 H 4.002214 2.091329 2.414177 1.073226 0.000000 16 H 3.329150 2.093892 3.042748 1.075065 1.824691 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.443739 1.380908 0.159954 2 1 0 -0.482214 1.609776 0.571772 3 1 0 -2.120961 2.206215 0.045948 4 6 0 -1.786992 0.165709 -0.209948 5 1 0 -2.764872 0.007845 -0.633156 6 6 0 -0.956651 -1.093928 -0.093584 7 1 0 -1.510685 -1.803711 0.516300 8 1 0 -0.870915 -1.546363 -1.079349 9 6 0 0.456286 -0.930343 0.505306 10 1 0 0.400253 -0.435022 1.467958 11 1 0 0.851891 -1.928187 0.681270 12 6 0 1.413279 -0.199476 -0.408890 13 1 0 1.369599 -0.487534 -1.445581 14 6 0 2.285509 0.707287 -0.021986 15 1 0 2.960082 1.174643 -0.713610 16 1 0 2.361672 1.021401 1.003341 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6980119 2.3982704 1.8682216 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9081024955 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene gauche alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000789 -0.000244 -0.000165 Ang= -0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723362. 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(RHF) = -231.689159805 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0018 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 0.000084952 0.000011603 0.000013989 2 1 -0.000038364 -0.000030481 -0.000020733 3 1 -0.000029638 -0.000006737 -0.000016101 4 6 0.000043674 -0.000001906 0.000103142 5 1 -0.000044957 -0.000011902 -0.000043125 6 6 0.000014325 -0.000027982 -0.000040345 7 1 0.000017790 -0.000010988 -0.000007621 8 1 0.000007236 -0.000021184 -0.000007429 9 6 -0.000041425 -0.000045451 0.000055200 10 1 -0.000022901 0.000029592 -0.000007017 11 1 0.000005546 0.000014088 0.000050344 12 6 -0.000008308 0.000147325 -0.000105914 13 1 0.000012872 -0.000035784 0.000005484 14 6 0.000042131 0.000069441 -0.000023675 15 1 -0.000027902 -0.000060089 0.000031315 16 1 -0.000015029 -0.000019545 0.000012488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147325 RMS 0.000043446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114947 RMS 0.000031662 Search for a local minimum. Step number 13 out of a maximum of 78 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= -2.47D-06 DEPred=-3.69D-06 R= 6.70D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 4.0363D+00 7.3182D-02 Trust test= 6.70D-01 RLast= 2.44D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00188 0.00210 0.00581 0.01511 0.01694 Eigenvalues --- 0.02713 0.02941 0.03498 0.03886 0.04084 Eigenvalues --- 0.04621 0.05036 0.05343 0.09300 0.09930 Eigenvalues --- 0.12690 0.13440 0.14760 0.15190 0.15980 Eigenvalues --- 0.16009 0.16026 0.16337 0.20204 0.20774 Eigenvalues --- 0.21883 0.26275 0.27965 0.28667 0.34772 Eigenvalues --- 0.36912 0.37172 0.37194 0.37227 0.37232 Eigenvalues --- 0.37245 0.37291 0.37340 0.37662 0.39484 Eigenvalues --- 0.54228 0.63062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.10844343D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.76299 0.18558 0.12906 -0.11265 0.03502 Iteration 1 RMS(Cart)= 0.00116966 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02342 0.00001 0.00003 -0.00004 -0.00001 2.02341 R2 2.02893 -0.00001 -0.00001 -0.00002 -0.00003 2.02891 R3 2.48652 0.00003 0.00017 -0.00018 -0.00002 2.48651 R4 2.03554 0.00000 -0.00001 -0.00001 -0.00001 2.03553 R5 2.85948 -0.00005 0.00008 -0.00021 -0.00013 2.85935 R6 2.05512 -0.00001 -0.00001 -0.00001 -0.00002 2.05509 R7 2.05605 0.00000 0.00001 -0.00003 -0.00002 2.05604 R8 2.91644 -0.00011 -0.00024 -0.00009 -0.00033 2.91611 R9 2.04857 -0.00002 0.00000 -0.00005 -0.00005 2.04852 R10 2.05551 0.00002 0.00002 0.00002 0.00003 2.05554 R11 2.85702 0.00004 0.00011 0.00004 0.00015 2.85717 R12 2.03496 -0.00002 0.00001 -0.00007 -0.00006 2.03490 R13 2.48748 -0.00001 0.00010 -0.00013 -0.00003 2.48746 R14 2.02810 0.00000 0.00001 -0.00001 0.00000 2.02810 R15 2.03158 -0.00001 0.00003 -0.00009 -0.00006 2.03152 A1 2.02968 0.00003 0.00013 0.00005 0.00018 2.02986 A2 2.14097 -0.00003 -0.00017 0.00000 -0.00017 2.14080 A3 2.11240 0.00000 0.00002 -0.00004 -0.00002 2.11238 A4 2.07444 0.00004 0.00017 -0.00005 0.00012 2.07456 A5 2.21934 -0.00006 -0.00016 -0.00010 -0.00026 2.21908 A6 1.98928 0.00002 0.00001 0.00016 0.00017 1.98946 A7 1.88271 0.00003 0.00010 0.00004 0.00014 1.88284 A8 1.89624 0.00003 0.00014 -0.00016 -0.00001 1.89623 A9 2.03084 -0.00007 -0.00010 -0.00020 -0.00030 2.03054 A10 1.85130 0.00000 -0.00023 0.00051 0.00028 1.85159 A11 1.89438 0.00001 -0.00005 0.00010 0.00005 1.89443 A12 1.90024 0.00000 0.00011 -0.00021 -0.00010 1.90014 A13 1.92379 -0.00001 -0.00004 -0.00026 -0.00030 1.92349 A14 1.87393 -0.00001 0.00016 -0.00015 0.00001 1.87394 A15 1.97807 -0.00005 0.00013 -0.00031 -0.00018 1.97788 A16 1.86952 0.00000 -0.00016 0.00028 0.00012 1.86964 A17 1.92708 0.00001 0.00000 -0.00015 -0.00015 1.92693 A18 1.88712 0.00006 -0.00010 0.00064 0.00054 1.88766 A19 2.01212 0.00002 0.00014 -0.00004 0.00010 2.01222 A20 2.18305 -0.00002 -0.00015 0.00007 -0.00008 2.18297 A21 2.08761 -0.00001 -0.00003 -0.00004 -0.00007 2.08754 A22 2.12593 -0.00002 -0.00017 0.00008 -0.00009 2.12584 A23 2.12768 0.00000 0.00010 -0.00014 -0.00004 2.12765 A24 2.02958 0.00002 0.00006 0.00006 0.00013 2.02970 D1 -3.12297 0.00006 0.00087 0.00094 0.00182 -3.12116 D2 0.03604 0.00002 -0.00002 -0.00007 -0.00010 0.03595 D3 0.00070 -0.00001 -0.00037 0.00105 0.00067 0.00138 D4 -3.12347 -0.00005 -0.00127 0.00003 -0.00124 -3.12471 D5 2.11489 0.00000 0.00096 -0.00155 -0.00059 2.11430 D6 -2.16868 0.00004 0.00082 -0.00102 -0.00019 -2.16887 D7 -0.01760 0.00001 0.00102 -0.00158 -0.00056 -0.01816 D8 -1.01000 -0.00004 0.00010 -0.00253 -0.00242 -1.01242 D9 0.98961 0.00000 -0.00004 -0.00199 -0.00203 0.98759 D10 3.14070 -0.00003 0.00016 -0.00255 -0.00239 3.13830 D11 0.94289 0.00000 -0.00024 0.00053 0.00029 0.94318 D12 2.97358 -0.00001 -0.00036 0.00065 0.00029 2.97387 D13 -1.22684 0.00002 -0.00030 0.00116 0.00086 -1.22598 D14 -1.18346 0.00000 -0.00026 0.00054 0.00028 -1.18317 D15 0.84723 -0.00001 -0.00038 0.00066 0.00028 0.84751 D16 2.93000 0.00003 -0.00032 0.00118 0.00085 2.93085 D17 3.09189 -0.00001 -0.00003 0.00000 -0.00003 3.09187 D18 -1.16060 -0.00002 -0.00015 0.00012 -0.00003 -1.16064 D19 0.92217 0.00002 -0.00009 0.00063 0.00054 0.92271 D20 -0.74860 -0.00003 -0.00015 0.00093 0.00079 -0.74782 D21 2.42394 0.00001 0.00147 0.00095 0.00242 2.42636 D22 -2.91654 0.00001 -0.00019 0.00162 0.00143 -2.91510 D23 0.25600 0.00005 0.00143 0.00164 0.00307 0.25907 D24 1.32659 -0.00003 0.00006 0.00100 0.00106 1.32765 D25 -1.78406 0.00001 0.00168 0.00102 0.00270 -1.78136 D26 3.11132 -0.00008 -0.00152 -0.00079 -0.00231 3.10901 D27 -0.03095 0.00000 -0.00025 -0.00050 -0.00075 -0.03170 D28 0.00191 -0.00004 0.00016 -0.00077 -0.00061 0.00130 D29 -3.14036 0.00004 0.00143 -0.00048 0.00095 -3.13941 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004847 0.001800 NO RMS Displacement 0.001170 0.001200 YES Predicted change in Energy=-4.906360D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489014 2.379425 -0.257464 2 1 0 1.069831 1.538546 -0.576946 3 1 0 0.747410 3.327800 -0.689372 4 6 0 -0.503509 2.272344 0.599721 5 1 0 -1.059668 3.156051 0.864314 6 6 0 -0.971248 1.017372 1.303818 7 1 0 -0.897238 1.188364 2.375247 8 1 0 -2.029149 0.874366 1.093687 9 6 0 -0.214092 -0.282783 0.960902 10 1 0 0.850421 -0.147935 1.115019 11 1 0 -0.545046 -1.045821 1.661928 12 6 0 -0.484846 -0.781335 -0.440572 13 1 0 -1.514018 -0.736187 -0.754117 14 6 0 0.421507 -1.280806 -1.254030 15 1 0 0.165336 -1.647018 -2.229773 16 1 0 1.458556 -1.345439 -0.978260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070745 0.000000 3 H 1.073651 1.821544 0.000000 4 C 1.315802 2.097237 2.083398 0.000000 5 H 2.063966 3.037815 2.389345 1.077154 0.000000 6 C 2.534789 2.823986 3.502094 1.513104 2.185161 7 H 3.204917 3.564749 4.083374 2.117198 2.486181 8 H 3.229854 3.582712 4.111923 2.127421 2.489697 9 C 3.011001 2.707522 4.084629 2.596707 3.542585 10 H 2.898598 2.398979 3.917546 2.820710 3.824607 11 H 4.060253 3.781446 5.131043 3.484282 4.307755 12 C 3.312452 2.795974 4.297132 3.226067 4.187619 13 H 3.737089 3.447039 4.651261 3.450400 4.239725 14 C 3.794073 2.971113 4.654492 4.113019 5.134877 15 H 4.495220 3.701049 5.240272 4.880039 5.843242 16 H 3.915887 2.937606 4.735857 4.407729 5.477221 6 7 8 9 10 6 C 0.000000 7 H 1.087509 0.000000 8 H 1.088008 1.738452 0.000000 9 C 1.543140 2.152053 2.156631 0.000000 10 H 2.170729 2.535386 3.055728 1.084030 0.000000 11 H 2.136974 2.371591 2.492504 1.087747 1.747180 12 C 2.552417 3.461014 2.734989 1.511950 2.145692 13 H 2.757656 3.725216 2.504719 2.199244 3.070876 14 C 3.709984 4.583399 4.020231 2.511168 2.660781 15 H 4.569142 5.511321 4.713652 3.490775 3.728836 16 H 4.085916 4.818292 4.624347 2.772605 2.487099 11 12 13 14 15 11 H 0.000000 12 C 2.119925 0.000000 13 H 2.621460 1.076821 0.000000 14 C 3.080951 1.316306 2.071903 0.000000 15 H 4.001426 2.091263 2.414001 1.073223 0.000000 16 H 3.327880 2.093833 3.042634 1.075034 1.824733 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.442978 1.380966 0.160480 2 1 0 -0.481366 1.608943 0.572574 3 1 0 -2.119261 2.206892 0.045526 4 6 0 -1.786918 0.166081 -0.209785 5 1 0 -2.764130 0.009121 -0.634851 6 6 0 -0.957113 -1.093829 -0.093446 7 1 0 -1.511158 -1.803364 0.516695 8 1 0 -0.871517 -1.546238 -1.079226 9 6 0 0.455813 -0.930310 0.505036 10 1 0 0.399707 -0.434986 1.467652 11 1 0 0.851446 -1.928176 0.680915 12 6 0 1.412242 -0.198718 -0.409300 13 1 0 1.367711 -0.485678 -1.446225 14 6 0 2.286152 0.706196 -0.021907 15 1 0 2.961568 1.172606 -0.713343 16 1 0 2.363809 1.018566 1.003808 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6999442 2.3984439 1.8686153 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9231515454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene gauche alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000125 -0.000041 0.000179 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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(RHF) = -231.689160171 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0018 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 0.000041087 0.000015559 -0.000023530 2 1 0.000009905 -0.000001466 0.000002527 3 1 0.000000627 -0.000000618 -0.000005967 4 6 -0.000059520 -0.000004341 -0.000017350 5 1 0.000012533 0.000005768 0.000021973 6 6 0.000006819 0.000007469 -0.000000963 7 1 -0.000011113 -0.000008431 0.000003587 8 1 -0.000003710 -0.000001558 0.000017619 9 6 0.000002297 0.000032308 -0.000004433 10 1 0.000006595 -0.000008799 0.000013092 11 1 0.000008803 -0.000011268 -0.000018944 12 6 -0.000033765 -0.000023665 0.000016937 13 1 -0.000007089 0.000001672 -0.000003369 14 6 0.000015436 -0.000011474 0.000004262 15 1 -0.000001894 0.000013396 -0.000004725 16 1 0.000012989 -0.000004553 -0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059520 RMS 0.000016175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057606 RMS 0.000011086 Search for a local minimum. Step number 14 out of a maximum of 78 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= -3.66D-07 DEPred=-4.91D-07 R= 7.46D-01 Trust test= 7.46D-01 RLast= 7.64D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00182 0.00202 0.00583 0.01687 0.01691 Eigenvalues --- 0.02721 0.03084 0.03556 0.04055 0.04400 Eigenvalues --- 0.04774 0.05077 0.05399 0.09624 0.09898 Eigenvalues --- 0.12955 0.13430 0.14780 0.15296 0.15985 Eigenvalues --- 0.16008 0.16031 0.16350 0.20383 0.20882 Eigenvalues --- 0.22052 0.26347 0.27880 0.28742 0.35156 Eigenvalues --- 0.36922 0.37171 0.37202 0.37228 0.37232 Eigenvalues --- 0.37256 0.37298 0.37355 0.37681 0.39480 Eigenvalues --- 0.54289 0.64383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.86116273D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75351 0.20317 0.02798 0.02299 -0.00766 Iteration 1 RMS(Cart)= 0.00027239 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02341 0.00001 0.00001 0.00001 0.00002 2.02343 R2 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R3 2.48651 0.00006 0.00005 0.00003 0.00009 2.48659 R4 2.03553 0.00000 0.00000 0.00001 0.00001 2.03554 R5 2.85935 0.00002 0.00004 0.00001 0.00005 2.85941 R6 2.05509 0.00000 0.00000 0.00000 0.00001 2.05510 R7 2.05604 0.00000 0.00001 0.00000 0.00000 2.05604 R8 2.91611 0.00001 -0.00002 0.00001 -0.00001 2.91610 R9 2.04852 0.00001 0.00001 0.00000 0.00002 2.04854 R10 2.05554 -0.00001 -0.00001 0.00000 0.00000 2.05554 R11 2.85717 0.00000 0.00001 -0.00001 0.00000 2.85717 R12 2.03490 0.00001 0.00001 0.00000 0.00002 2.03491 R13 2.48746 0.00002 0.00004 -0.00002 0.00003 2.48748 R14 2.02810 0.00000 0.00001 0.00000 0.00000 2.02810 R15 2.03152 0.00001 0.00002 0.00001 0.00003 2.03155 A1 2.02986 0.00000 0.00002 -0.00003 -0.00002 2.02984 A2 2.14080 0.00000 -0.00002 0.00002 0.00000 2.14080 A3 2.11238 0.00000 0.00001 0.00001 0.00002 2.11240 A4 2.07456 0.00000 0.00003 -0.00002 0.00001 2.07457 A5 2.21908 0.00001 -0.00002 0.00004 0.00002 2.21910 A6 1.98946 -0.00001 -0.00002 -0.00002 -0.00004 1.98941 A7 1.88284 0.00001 0.00002 0.00005 0.00007 1.88291 A8 1.89623 0.00000 0.00002 0.00005 0.00007 1.89629 A9 2.03054 0.00000 0.00001 0.00001 0.00002 2.03057 A10 1.85159 -0.00001 -0.00012 -0.00004 -0.00016 1.85143 A11 1.89443 -0.00001 -0.00002 -0.00002 -0.00004 1.89439 A12 1.90014 0.00000 0.00006 -0.00005 0.00002 1.90016 A13 1.92349 0.00000 0.00004 0.00000 0.00004 1.92353 A14 1.87394 0.00001 0.00005 0.00003 0.00008 1.87402 A15 1.97788 0.00001 0.00009 -0.00003 0.00006 1.97795 A16 1.86964 0.00000 -0.00007 -0.00004 -0.00011 1.86953 A17 1.92693 0.00000 0.00003 0.00003 0.00006 1.92699 A18 1.88766 -0.00002 -0.00016 0.00002 -0.00015 1.88751 A19 2.01222 0.00001 0.00003 0.00001 0.00004 2.01226 A20 2.18297 -0.00002 -0.00003 -0.00003 -0.00006 2.18291 A21 2.08754 0.00001 0.00001 0.00002 0.00003 2.08757 A22 2.12584 -0.00001 -0.00004 -0.00002 -0.00005 2.12578 A23 2.12765 0.00001 0.00004 0.00002 0.00006 2.12771 A24 2.02970 0.00000 0.00000 0.00000 -0.00001 2.02969 D1 -3.12116 -0.00001 -0.00037 -0.00003 -0.00040 -3.12156 D2 0.03595 0.00000 -0.00001 0.00025 0.00024 0.03618 D3 0.00138 -0.00001 -0.00020 -0.00032 -0.00052 0.00086 D4 -3.12471 0.00000 0.00016 -0.00004 0.00012 -3.12459 D5 2.11430 0.00000 0.00039 -0.00062 -0.00023 2.11407 D6 -2.16887 -0.00001 0.00027 -0.00061 -0.00034 -2.16921 D7 -0.01816 0.00000 0.00039 -0.00063 -0.00024 -0.01840 D8 -1.01242 0.00001 0.00073 -0.00035 0.00038 -1.01204 D9 0.98759 0.00000 0.00062 -0.00034 0.00027 0.98786 D10 3.13830 0.00001 0.00073 -0.00036 0.00037 3.13867 D11 0.94318 0.00000 -0.00016 0.00060 0.00044 0.94363 D12 2.97387 0.00000 -0.00019 0.00057 0.00038 2.97424 D13 -1.22598 -0.00001 -0.00030 0.00058 0.00028 -1.22569 D14 -1.18317 0.00000 -0.00018 0.00055 0.00037 -1.18280 D15 0.84751 0.00000 -0.00021 0.00052 0.00031 0.84781 D16 2.93085 -0.00001 -0.00032 0.00053 0.00021 2.93106 D17 3.09187 0.00001 -0.00006 0.00063 0.00057 3.09243 D18 -1.16064 0.00001 -0.00010 0.00060 0.00050 -1.16013 D19 0.92271 0.00000 -0.00021 0.00061 0.00041 0.92311 D20 -0.74782 0.00000 0.00000 0.00038 0.00038 -0.74744 D21 2.42636 0.00000 -0.00021 0.00039 0.00018 2.42654 D22 -2.91510 0.00000 -0.00015 0.00038 0.00023 -2.91487 D23 0.25907 -0.00001 -0.00036 0.00039 0.00004 0.25911 D24 1.32765 0.00001 0.00000 0.00040 0.00041 1.32806 D25 -1.78136 0.00001 -0.00020 0.00041 0.00022 -1.78115 D26 3.10901 0.00001 0.00033 -0.00001 0.00032 3.10932 D27 -0.03170 0.00000 0.00012 0.00005 0.00017 -0.03153 D28 0.00130 0.00001 0.00012 0.00000 0.00011 0.00141 D29 -3.13941 0.00000 -0.00009 0.00006 -0.00003 -3.13944 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000947 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-3.346524D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0707 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0737 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3158 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0772 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5131 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0875 -DE/DX = 0.0 ! ! R7 R(6,8) 1.088 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5431 -DE/DX = 0.0 ! ! R9 R(9,10) 1.084 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5119 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0732 -DE/DX = 0.0 ! ! R15 R(14,16) 1.075 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3025 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.6589 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.0303 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8636 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1438 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9874 -DE/DX = 0.0 ! ! A7 A(4,6,7) 107.8789 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.6457 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.3416 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0882 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.543 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.87 -DE/DX = 0.0 ! ! A13 A(6,9,10) 110.2077 -DE/DX = 0.0 ! ! A14 A(6,9,11) 107.3691 -DE/DX = 0.0 ! ! A15 A(6,9,12) 113.3244 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.1225 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.4049 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.1551 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2918 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0748 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6075 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8015 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.9052 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2933 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -178.8291 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 2.0596 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0788 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.0325 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 121.1406 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -124.2673 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -1.0403 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -58.0076 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 56.5846 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 179.8116 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 54.0404 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 170.39 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -70.2432 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -67.7909 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 48.5587 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 167.9255 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 177.1509 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -66.4995 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 52.8672 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -42.8467 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 139.0202 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -167.0231 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 14.8437 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 76.0685 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -102.0647 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 178.133 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -1.8164 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.0744 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.875 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489014 2.379425 -0.257464 2 1 0 1.069831 1.538546 -0.576946 3 1 0 0.747410 3.327800 -0.689372 4 6 0 -0.503509 2.272344 0.599721 5 1 0 -1.059668 3.156051 0.864314 6 6 0 -0.971248 1.017372 1.303818 7 1 0 -0.897238 1.188364 2.375247 8 1 0 -2.029149 0.874366 1.093687 9 6 0 -0.214092 -0.282783 0.960902 10 1 0 0.850421 -0.147935 1.115019 11 1 0 -0.545046 -1.045821 1.661928 12 6 0 -0.484846 -0.781335 -0.440572 13 1 0 -1.514018 -0.736187 -0.754117 14 6 0 0.421507 -1.280806 -1.254030 15 1 0 0.165336 -1.647018 -2.229773 16 1 0 1.458556 -1.345439 -0.978260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070745 0.000000 3 H 1.073651 1.821544 0.000000 4 C 1.315802 2.097237 2.083398 0.000000 5 H 2.063966 3.037815 2.389345 1.077154 0.000000 6 C 2.534789 2.823986 3.502094 1.513104 2.185161 7 H 3.204917 3.564749 4.083374 2.117198 2.486181 8 H 3.229854 3.582712 4.111923 2.127421 2.489697 9 C 3.011001 2.707522 4.084629 2.596707 3.542585 10 H 2.898598 2.398979 3.917546 2.820710 3.824607 11 H 4.060253 3.781446 5.131043 3.484282 4.307755 12 C 3.312452 2.795974 4.297132 3.226067 4.187619 13 H 3.737089 3.447039 4.651261 3.450400 4.239725 14 C 3.794073 2.971113 4.654492 4.113019 5.134877 15 H 4.495220 3.701049 5.240272 4.880039 5.843242 16 H 3.915887 2.937606 4.735857 4.407729 5.477221 6 7 8 9 10 6 C 0.000000 7 H 1.087509 0.000000 8 H 1.088008 1.738452 0.000000 9 C 1.543140 2.152053 2.156631 0.000000 10 H 2.170729 2.535386 3.055728 1.084030 0.000000 11 H 2.136974 2.371591 2.492504 1.087747 1.747180 12 C 2.552417 3.461014 2.734989 1.511950 2.145692 13 H 2.757656 3.725216 2.504719 2.199244 3.070876 14 C 3.709984 4.583399 4.020231 2.511168 2.660781 15 H 4.569142 5.511321 4.713652 3.490775 3.728836 16 H 4.085916 4.818292 4.624347 2.772605 2.487099 11 12 13 14 15 11 H 0.000000 12 C 2.119925 0.000000 13 H 2.621460 1.076821 0.000000 14 C 3.080951 1.316306 2.071903 0.000000 15 H 4.001426 2.091263 2.414001 1.073223 0.000000 16 H 3.327880 2.093833 3.042634 1.075034 1.824733 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.442978 1.380966 0.160480 2 1 0 -0.481366 1.608943 0.572574 3 1 0 -2.119261 2.206892 0.045526 4 6 0 -1.786918 0.166081 -0.209785 5 1 0 -2.764130 0.009121 -0.634851 6 6 0 -0.957113 -1.093829 -0.093446 7 1 0 -1.511158 -1.803364 0.516695 8 1 0 -0.871517 -1.546238 -1.079226 9 6 0 0.455813 -0.930310 0.505036 10 1 0 0.399707 -0.434986 1.467652 11 1 0 0.851446 -1.928176 0.680915 12 6 0 1.412242 -0.198718 -0.409300 13 1 0 1.367711 -0.485678 -1.446225 14 6 0 2.286152 0.706196 -0.021907 15 1 0 2.961568 1.172606 -0.713343 16 1 0 2.363809 1.018566 1.003808 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6999442 2.3984439 1.8686153 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17270 -11.17041 -11.16952 -11.16832 -11.15539 Alpha occ. eigenvalues -- -11.15112 -1.09935 -1.04626 -0.97694 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65625 -0.63295 -0.61761 Alpha occ. eigenvalues -- -0.57448 -0.55080 -0.54387 -0.48577 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19987 0.27426 0.29062 0.30542 Alpha virt. eigenvalues -- 0.32662 0.34770 0.35550 0.36306 0.37388 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42511 0.50955 0.52383 Alpha virt. eigenvalues -- 0.59569 0.61772 0.87421 0.88870 0.92700 Alpha virt. eigenvalues -- 0.96032 0.97484 1.02559 1.02893 1.05967 Alpha virt. eigenvalues -- 1.08889 1.09459 1.11625 1.12304 1.14124 Alpha virt. eigenvalues -- 1.20392 1.23740 1.29961 1.34395 1.34917 Alpha virt. eigenvalues -- 1.37245 1.37799 1.39580 1.41213 1.43920 Alpha virt. eigenvalues -- 1.45571 1.48268 1.57868 1.63413 1.67199 Alpha virt. eigenvalues -- 1.73037 1.77555 2.02167 2.05143 2.26917 Alpha virt. eigenvalues -- 2.57196 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207966 0.394876 0.396981 0.547553 -0.045009 -0.069271 2 H 0.394876 0.450786 -0.021075 -0.048630 0.002184 -0.003631 3 H 0.396981 -0.021075 0.469747 -0.052789 -0.002800 0.002569 4 C 0.547553 -0.048630 -0.052789 5.254034 0.404308 0.263870 5 H -0.045009 0.002184 -0.002800 0.404308 0.466371 -0.042547 6 C -0.069271 -0.003631 0.002569 0.263870 -0.042547 5.439425 7 H 0.000788 0.000054 -0.000055 -0.050235 -0.000555 0.388659 8 H 0.001095 0.000062 -0.000053 -0.049263 -0.000600 0.382867 9 C -0.002015 -0.001658 -0.000002 -0.071130 0.002198 0.254127 10 H 0.001617 0.000412 -0.000025 -0.001170 0.000004 -0.039269 11 H -0.000061 0.000124 0.000000 0.003430 -0.000030 -0.046799 12 C -0.003295 0.001548 0.000031 0.004364 -0.000058 -0.084715 13 H -0.000007 0.000087 0.000000 0.000289 -0.000009 -0.000977 14 C -0.001602 0.002509 0.000015 0.000093 0.000000 0.001827 15 H 0.000009 0.000011 0.000000 0.000000 0.000000 -0.000067 16 H -0.000025 0.000276 0.000000 -0.000004 0.000000 0.000025 7 8 9 10 11 12 1 C 0.000788 0.001095 -0.002015 0.001617 -0.000061 -0.003295 2 H 0.000054 0.000062 -0.001658 0.000412 0.000124 0.001548 3 H -0.000055 -0.000053 -0.000002 -0.000025 0.000000 0.000031 4 C -0.050235 -0.049263 -0.071130 -0.001170 0.003430 0.004364 5 H -0.000555 -0.000600 0.002198 0.000004 -0.000030 -0.000058 6 C 0.388659 0.382867 0.254127 -0.039269 -0.046799 -0.084715 7 H 0.507668 -0.029113 -0.040385 -0.001612 -0.002450 0.003671 8 H -0.029113 0.519201 -0.043157 0.003139 -0.000897 -0.002437 9 C -0.040385 -0.043157 5.445822 0.390940 0.388930 0.264613 10 H -0.001612 0.003139 0.390940 0.491475 -0.023209 -0.049053 11 H -0.002450 -0.000897 0.388930 -0.023209 0.501086 -0.050395 12 C 0.003671 -0.002437 0.264613 -0.049053 -0.050395 5.271375 13 H -0.000016 0.002459 -0.040470 0.002113 0.000518 0.398269 14 C -0.000045 0.000102 -0.079082 0.001950 -0.000595 0.546567 15 H 0.000000 0.000000 0.002574 0.000043 -0.000070 -0.050902 16 H 0.000000 0.000003 -0.001588 0.002022 0.000127 -0.055831 13 14 15 16 1 C -0.000007 -0.001602 0.000009 -0.000025 2 H 0.000087 0.002509 0.000011 0.000276 3 H 0.000000 0.000015 0.000000 0.000000 4 C 0.000289 0.000093 0.000000 -0.000004 5 H -0.000009 0.000000 0.000000 0.000000 6 C -0.000977 0.001827 -0.000067 0.000025 7 H -0.000016 -0.000045 0.000000 0.000000 8 H 0.002459 0.000102 0.000000 0.000003 9 C -0.040470 -0.079082 0.002574 -0.001588 10 H 0.002113 0.001950 0.000043 0.002022 11 H 0.000518 -0.000595 -0.000070 0.000127 12 C 0.398269 0.546567 -0.050902 -0.055831 13 H 0.456264 -0.039819 -0.002193 0.002297 14 C -0.039819 5.197713 0.396765 0.400341 15 H -0.002193 0.396765 0.465337 -0.021718 16 H 0.002297 0.400341 -0.021718 0.472058 Mulliken charges: 1 1 C -0.429600 2 H 0.222064 3 H 0.207457 4 C -0.204720 5 H 0.216545 6 C -0.446094 7 H 0.223627 8 H 0.216592 9 C -0.469717 10 H 0.220624 11 H 0.230290 12 C -0.193751 13 H 0.221196 14 C -0.426738 15 H 0.210209 16 H 0.202017 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000079 4 C 0.011825 6 C -0.005875 9 C -0.018804 12 C 0.027445 14 C -0.014512 Electronic spatial extent (au): = 702.2613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= -0.5197 Z= -0.0294 Tot= 0.5360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0983 YY= -37.8971 ZZ= -38.9862 XY= 1.4894 XZ= 0.7026 YZ= 0.9624 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4377 YY= 0.7634 ZZ= -0.3257 XY= 1.4894 XZ= 0.7026 YZ= 0.9624 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2867 YYY= 0.1506 ZZZ= -0.6339 XYY= -1.6962 XXY= 5.1656 XXZ= -4.5830 XZZ= 4.2981 YZZ= -1.6720 YYZ= 1.5581 XYZ= 0.5778 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4260 YYYY= -260.9116 ZZZZ= -88.6488 XXXY= 16.2459 XXXZ= 5.1030 YYYX= -5.9777 YYYZ= 0.4054 ZZZX= 0.1254 ZZZY= 3.3105 XXYY= -137.9757 XXZZ= -116.5452 YYZZ= -60.3650 XXYZ= -2.5635 YYXZ= -0.1655 ZZXY= 5.1066 N-N= 2.209231515454D+02 E-N=-9.800756683270D+02 KE= 2.312722344713D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP87|FOpt|RHF|3-21G|C6H10|AAC211|21-Oct-20 13|0||# opt hf/3-21g geom=connectivity||Optimisation 1 5 hexadiene||0, 1|C,0.4890143692,2.3794247212,-0.257464133|H,1.069831408,1.5385458465, -0.5769455911|H,0.7474096157,3.3277995104,-0.689371673|C,-0.5035092062 ,2.2723435903,0.5997210549|H,-1.0596684946,3.1560510845,0.8643141937|C ,-0.9712479255,1.0173724557,1.3038183945|H,-0.897238049,1.188363796,2. 3752474243|H,-2.0291491628,0.8743656653,1.093686518|C,-0.2140915749,-0 .2827829018,0.9609023308|H,0.8504205788,-0.1479349616,1.1150187389|H,- 0.5450463678,-1.0458205879,1.6619279744|C,-0.4848464377,-0.7813349491, -0.4405719378|H,-1.5140179485,-0.7361866437,-0.7541173434|C,0.42150698 34,-1.2808060459,-1.2540303477|H,0.1653356515,-1.6470176394,-2.2297725 652|H,1.4585559804,-1.3454390005,-0.9782601483||Version=EM64W-G09RevD. 01|State=1-A|HF=-231.6891602|RMSD=6.942e-009|RMSF=1.618e-005|Dipole=-0 .1234329,-0.0305929,0.1682314|Quadrupole=0.8584976,-0.9245642,0.066066 6,-0.5357775,-1.0327443,0.3205034|PG=C01 [X(C6H10)]||@ K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 8 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 14:19:18 2013.