Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2864. 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 2 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 -1.47968 0.85672 -1.14348 H -0.51454 0.39518 -1.16273 H -2.00531 1.03603 -2.05806 C -2.03636 1.21419 0.03927 H -3.0015 1.67574 0.05852 C -1.27986 0.95613 1.3556 H -0.67165 1.80476 1.5897 H -1.98332 0.79278 2.14513 C -0.38627 -0.28824 1.19864 H 0.13935 -0.46755 2.11323 H -0.99447 -1.13688 0.96454 C 0.62619 -0.05315 0.06231 H 0.37662 -0.32644 -0.94165 C 1.83325 0.49987 0.33388 H 2.53671 0.66321 -0.45565 H 2.08282 0.77316 1.33784 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) 179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0002 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9998 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) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 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) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 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) -179.9998 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0002 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0002 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9998 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 -1.479684 0.856723 -1.143476 2 1 0 -0.514539 0.395177 -1.162728 3 1 0 -2.005305 1.036026 -2.058065 4 6 0 -2.036360 1.214193 0.039272 5 1 0 -3.001505 1.675740 0.058524 6 6 0 -1.279861 0.956126 1.355597 7 1 0 -0.671654 1.804759 1.589704 8 1 0 -1.983322 0.792782 2.145129 9 6 0 -0.386267 -0.288243 1.198644 10 1 0 0.139353 -0.467549 2.113233 11 1 0 -0.994474 -1.136876 0.964536 12 6 0 0.626191 -0.053150 0.062308 13 1 0 0.376618 -0.326442 -0.941647 14 6 0 1.833247 0.499868 0.333883 15 1 0 2.536707 0.663215 -0.455650 16 1 0 2.082820 0.773157 1.337838 --------------------------------------------------------------------- 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 3.096367 3.959268 2.148263 2.790944 8 H 3.327561 3.641062 4.210284 2.148263 2.483995 9 C 2.827019 2.461625 3.870546 2.514809 3.463607 10 H 3.870547 3.450187 4.925447 3.444314 4.322095 11 H 2.941697 2.665104 3.857383 2.732978 3.572092 12 C 2.591620 1.732909 3.550642 2.948875 4.018613 13 H 2.210537 1.167807 2.962477 3.026256 4.052258 14 C 3.644921 2.786198 4.554488 3.946000 4.983304 15 H 4.079454 3.143549 4.830796 4.632652 5.653439 16 H 4.342274 3.625186 5.321093 4.341479 5.319931 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 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.109057 3.471114 4.043534 2.272510 3.067328 14 C 3.308098 3.091012 4.234691 2.509019 2.640315 15 H 4.234690 3.972427 5.216464 3.490808 3.691219 16 H 3.367702 2.952078 4.145554 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 4.210285 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 1.288616 1.284810 0.098777 2 1 0 0.254605 1.429112 0.333080 3 1 0 1.970486 2.107257 0.158228 4 6 0 1.734618 0.060381 -0.273276 5 1 0 2.768629 -0.083921 -0.507581 6 6 0 0.753236 -1.123329 -0.358838 7 1 0 0.338610 -1.172383 -1.344017 8 1 0 1.273053 -2.033780 -0.144902 9 6 0 -0.379541 -0.926068 0.665615 10 1 0 -1.061410 -1.748516 0.606166 11 1 0 0.035085 -0.877014 1.650795 12 6 0 -1.127689 0.384302 0.357708 13 1 0 -0.806093 1.301711 0.804738 14 6 0 -2.193374 0.375489 -0.479433 15 1 0 -2.713189 1.285941 -0.693370 16 1 0 -2.514972 -0.541921 -0.926460 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7504949 2.7155284 2.1506053 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 226.5429864031 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= 8.92D-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=4723945. 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) = -231.626550688 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0012 ********************************************************************** 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 -- -11.17933 -11.17341 -11.16868 -11.16553 -11.15913 Alpha occ. eigenvalues -- -11.14347 -1.10855 -1.02906 -0.97379 -0.88045 Alpha occ. eigenvalues -- -0.79011 -0.74095 -0.66693 -0.64764 -0.59079 Alpha occ. eigenvalues -- -0.57907 -0.55730 -0.51721 -0.51496 -0.47740 Alpha occ. eigenvalues -- -0.44989 -0.35869 -0.33684 Alpha virt. eigenvalues -- 0.17719 0.18354 0.27945 0.28527 0.31671 Alpha virt. eigenvalues -- 0.33778 0.34709 0.35776 0.36508 0.37828 Alpha virt. eigenvalues -- 0.39472 0.42350 0.47302 0.49675 0.55658 Alpha virt. eigenvalues -- 0.58304 0.60322 0.87467 0.91436 0.93300 Alpha virt. eigenvalues -- 0.95384 1.00558 1.01262 1.02601 1.04658 Alpha virt. eigenvalues -- 1.06732 1.08952 1.10307 1.11515 1.14380 Alpha virt. eigenvalues -- 1.18816 1.23644 1.27899 1.32791 1.34463 Alpha virt. eigenvalues -- 1.35695 1.39456 1.40257 1.40822 1.43978 Alpha virt. eigenvalues -- 1.45866 1.48801 1.63850 1.66977 1.75475 Alpha virt. eigenvalues -- 1.77063 1.83985 2.04499 2.09229 2.34578 Alpha virt. eigenvalues -- 2.55315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.321164 0.417370 0.396705 0.531104 -0.040725 -0.086149 2 H 0.417370 0.547837 -0.022245 -0.066294 0.002235 0.000245 3 H 0.396705 -0.022245 0.467251 -0.046313 -0.002012 0.002619 4 C 0.531104 -0.066294 -0.046313 5.295807 0.402876 0.272788 5 H -0.040725 0.002235 -0.002012 0.402876 0.445440 -0.031069 6 C -0.086149 0.000245 0.002619 0.272788 -0.031069 5.457906 7 H -0.000671 0.000105 -0.000055 -0.044084 0.000583 0.380742 8 H 0.002778 -0.000063 -0.000045 -0.044310 -0.001484 0.384214 9 C -0.001132 -0.009228 0.000054 -0.089132 0.002058 0.253818 10 H -0.000194 0.000260 0.000001 0.004038 -0.000030 -0.042278 11 H 0.003020 0.000461 -0.000041 0.000241 -0.000001 -0.045962 12 C -0.093604 -0.045044 0.000827 0.011256 -0.000104 -0.103884 13 H -0.045116 -0.023325 0.000998 0.004013 -0.000044 0.001263 14 C -0.000338 0.001436 -0.000001 0.000144 -0.000005 0.000515 15 H 0.000050 0.000063 0.000000 -0.000008 0.000000 -0.000050 16 H -0.000129 -0.000018 0.000000 0.000027 0.000000 0.000136 7 8 9 10 11 12 1 C -0.000671 0.002778 -0.001132 -0.000194 0.003020 -0.093604 2 H 0.000105 -0.000063 -0.009228 0.000260 0.000461 -0.045044 3 H -0.000055 -0.000045 0.000054 0.000001 -0.000041 0.000827 4 C -0.044084 -0.044310 -0.089132 0.004038 0.000241 0.011256 5 H 0.000583 -0.001484 0.002058 -0.000030 -0.000001 -0.000104 6 C 0.380742 0.384214 0.253818 -0.042278 -0.045962 -0.103884 7 H 0.488450 -0.023438 -0.043901 -0.000357 0.003308 -0.001692 8 H -0.023438 0.504926 -0.039658 -0.002090 -0.001501 0.004492 9 C -0.043901 -0.039658 5.436590 0.395161 0.384273 0.268763 10 H -0.000357 -0.002090 0.395161 0.475941 -0.019902 -0.042953 11 H 0.003308 -0.001501 0.384273 -0.019902 0.488024 -0.044371 12 C -0.001692 0.004492 0.268763 -0.042953 -0.044371 5.469761 13 H 0.000129 -0.000064 -0.029298 0.001225 -0.001259 0.419745 14 C 0.003218 -0.000065 -0.084621 -0.000914 0.002750 0.524527 15 H -0.000019 0.000001 0.002383 0.000061 -0.000053 -0.051170 16 H 0.000316 -0.000007 -0.001446 0.001169 0.000055 -0.055184 13 14 15 16 1 C -0.045116 -0.000338 0.000050 -0.000129 2 H -0.023325 0.001436 0.000063 -0.000018 3 H 0.000998 -0.000001 0.000000 0.000000 4 C 0.004013 0.000144 -0.000008 0.000027 5 H -0.000044 -0.000005 0.000000 0.000000 6 C 0.001263 0.000515 -0.000050 0.000136 7 H 0.000129 0.003218 -0.000019 0.000316 8 H -0.000064 -0.000065 0.000001 -0.000007 9 C -0.029298 -0.084621 0.002383 -0.001446 10 H 0.001225 -0.000914 0.000061 0.001169 11 H -0.001259 0.002750 -0.000053 0.000055 12 C 0.419745 0.524527 -0.051170 -0.055184 13 H 0.456724 -0.037664 -0.001118 0.001827 14 C -0.037664 5.211272 0.395747 0.402106 15 H -0.001118 0.395747 0.462086 -0.018399 16 H 0.001827 0.402106 -0.018399 0.462887 Mulliken charges: 1 1 C -0.404134 2 H 0.196205 3 H 0.202257 4 C -0.232154 5 H 0.222281 6 C -0.444852 7 H 0.237364 8 H 0.216314 9 C -0.444683 10 H 0.230864 11 H 0.230957 12 C -0.261366 13 H 0.251965 14 C -0.418106 15 H 0.210428 16 H 0.206660 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005672 4 C -0.009873 6 C 0.008826 9 C 0.017139 12 C -0.009401 14 C -0.001018 Electronic spatial extent (au): = 639.7769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0455 Y= -0.4215 Z= 0.0890 Tot= 0.4332 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1710 YY= -36.6808 ZZ= -41.0303 XY= -0.6159 XZ= 0.8823 YZ= 1.1763 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2103 YY= 2.2799 ZZ= -2.0696 XY= -0.6159 XZ= 0.8823 YZ= 1.1763 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.1008 YYY= 1.2263 ZZZ= 1.0527 XYY= -1.6808 XXY= -0.3595 XXZ= -7.0630 XZZ= -1.2294 YZZ= -2.3491 YYZ= 1.5960 XYZ= 0.3326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -517.8507 YYYY= -240.7783 ZZZZ= -104.8948 XXXY= -1.3336 XXXZ= 8.3571 YYYX= 0.2173 YYYZ= 2.4101 ZZZX= 1.7687 ZZZY= 2.0503 XXYY= -118.7678 XXZZ= -111.9790 YYZZ= -61.0536 XXYZ= -0.3382 YYXZ= 2.8333 ZZXY= -1.4394 N-N= 2.265429864031D+02 E-N=-9.912654760522D+02 KE= 2.313447877307D+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 -0.041375989 0.022662315 0.026759286 2 1 -0.054388577 0.033386239 -0.024722377 3 1 -0.000947965 0.000868008 -0.003806736 4 6 0.032464509 -0.016686993 -0.031458644 5 1 -0.001856521 0.002538709 0.003329081 6 6 -0.015256686 -0.006584118 -0.021404296 7 1 0.005213762 0.008264383 0.004469112 8 1 -0.006250801 0.000587365 0.009208731 9 6 0.006416473 0.011493409 -0.022136709 10 1 0.006360903 -0.003257204 0.006290120 11 1 -0.006481748 -0.007547417 0.000200893 12 6 0.077903472 -0.002772929 0.046678585 13 1 0.034880270 -0.026549459 0.020510605 14 6 -0.045817415 -0.022136666 -0.016370739 15 1 0.004763764 0.002310343 0.001987265 16 1 0.004372548 0.003424016 0.000465821 ------------------------------------------------------------------- Cartesian Forces: Max 0.077903472 RMS 0.022971746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.294186432 RMS 0.063539391 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=-4.30510718D-01 EMin= 2.36824155D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.26302526 RMS(Int)= 0.01399195 Iteration 2 RMS(Cart)= 0.03799368 RMS(Int)= 0.00083089 Iteration 3 RMS(Cart)= 0.00072958 RMS(Int)= 0.00078548 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00078548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.06302 0.00000 -0.03072 -0.03072 1.99128 R2 2.02201 0.00386 0.00000 0.00188 0.00188 2.02389 R3 2.56096 -0.05320 0.00000 -0.02147 -0.02147 2.53949 R4 2.02201 0.00283 0.00000 0.00138 0.00138 2.02339 R5 2.91018 0.06520 0.00000 0.03565 0.03565 2.94583 R6 2.02201 0.01050 0.00000 0.00512 0.00512 2.02712 R7 2.02201 0.01081 0.00000 0.00527 0.00527 2.02728 R8 2.91018 0.08037 0.00000 0.04395 0.04395 2.95413 R9 2.02201 0.00905 0.00000 0.00441 0.00441 2.02642 R10 2.02201 0.00963 0.00000 0.00469 0.00469 2.02670 R11 2.91018 0.00374 0.00000 0.00205 0.00205 2.91223 R12 2.02201 -0.02060 0.00000 -0.01004 -0.01004 2.01196 R13 2.56096 -0.04215 0.00000 -0.01701 -0.01701 2.54394 R14 2.02201 0.00202 0.00000 0.00098 0.00098 2.02299 R15 2.02201 0.00233 0.00000 0.00114 0.00114 2.02314 A1 2.09440 -0.01767 0.00000 -0.01171 -0.01172 2.08267 A2 2.09440 0.03354 0.00000 0.02223 0.02223 2.11662 A3 2.09440 -0.01587 0.00000 -0.01052 -0.01053 2.08387 A4 2.09440 -0.09814 0.00000 -0.05884 -0.05884 2.03555 A5 2.09440 0.20310 0.00000 0.12220 0.12220 2.21659 A6 2.09440 -0.10496 0.00000 -0.06336 -0.06337 2.03103 A7 1.91063 -0.06267 0.00000 -0.03184 -0.03349 1.87715 A8 1.91063 -0.11176 0.00000 -0.07074 -0.06938 1.84126 A9 1.91063 0.29419 0.00000 0.17921 0.17991 2.09054 A10 1.91063 0.03748 0.00000 0.01544 0.01234 1.92297 A11 1.91063 -0.07134 0.00000 -0.03907 -0.04089 1.86974 A12 1.91063 -0.08590 0.00000 -0.05300 -0.05111 1.85952 A13 1.91063 -0.06355 0.00000 -0.04096 -0.03963 1.87100 A14 1.91063 -0.03742 0.00000 -0.01806 -0.01951 1.89112 A15 1.91063 0.18988 0.00000 0.11565 0.11580 2.02643 A16 1.91063 0.02443 0.00000 0.01017 0.00898 1.91961 A17 1.91063 -0.08307 0.00000 -0.05462 -0.05350 1.85713 A18 1.91063 -0.03027 0.00000 -0.01217 -0.01356 1.89707 A19 2.09440 0.01748 0.00000 0.01152 0.01150 2.10589 A20 2.09440 -0.00216 0.00000 -0.00130 -0.00132 2.09307 A21 2.09440 -0.01531 0.00000 -0.01022 -0.01024 2.08416 A22 2.09440 0.00384 0.00000 0.00254 0.00254 2.09694 A23 2.09440 0.00301 0.00000 0.00199 0.00199 2.09639 A24 2.09440 -0.00684 0.00000 -0.00454 -0.00454 2.08986 D1 3.14159 -0.00992 0.00000 -0.00856 -0.00857 3.13302 D2 0.00000 -0.00488 0.00000 -0.00411 -0.00410 -0.00410 D3 0.00000 -0.00196 0.00000 -0.00175 -0.00175 -0.00175 D4 3.14159 0.00308 0.00000 0.00271 0.00271 -3.13888 D5 1.57080 0.03017 0.00000 0.02134 0.02098 1.59178 D6 -2.61799 -0.03074 0.00000 -0.02257 -0.02109 -2.63909 D7 -0.52360 -0.02423 0.00000 -0.02105 -0.02216 -0.54576 D8 -1.57080 0.03521 0.00000 0.02580 0.02544 -1.54536 D9 0.52360 -0.02570 0.00000 -0.01811 -0.01664 0.50696 D10 2.61799 -0.01919 0.00000 -0.01659 -0.01771 2.60029 D11 3.14159 0.04446 0.00000 0.03669 0.03663 -3.10497 D12 -1.04720 0.01255 0.00000 0.01299 0.01329 -1.03391 D13 1.04720 0.06884 0.00000 0.05785 0.05849 1.10569 D14 1.04720 -0.01526 0.00000 -0.01013 -0.01014 1.03706 D15 3.14159 -0.04716 0.00000 -0.03382 -0.03348 3.10812 D16 -1.04720 0.00913 0.00000 0.01104 0.01173 -1.03547 D17 -1.04720 0.03513 0.00000 0.02734 0.02636 -1.02084 D18 1.04720 0.00323 0.00000 0.00365 0.00302 1.05022 D19 3.14159 0.05951 0.00000 0.04850 0.04822 -3.09337 D20 -1.57080 -0.04103 0.00000 -0.03559 -0.03639 -1.60719 D21 1.57080 -0.02732 0.00000 -0.02347 -0.02421 1.54659 D22 2.61799 -0.02860 0.00000 -0.02279 -0.02209 2.59590 D23 -0.52360 -0.01489 0.00000 -0.01067 -0.00991 -0.53351 D24 0.52360 0.01088 0.00000 0.00566 0.00568 0.52928 D25 -2.61799 0.02459 0.00000 0.01778 0.01786 -2.60013 D26 -3.14159 -0.00687 0.00000 -0.00608 -0.00603 3.13556 D27 0.00000 -0.00806 0.00000 -0.00709 -0.00704 -0.00704 D28 0.00000 0.00683 0.00000 0.00604 0.00600 0.00600 D29 -3.14159 0.00565 0.00000 0.00503 0.00499 -3.13660 Item Value Threshold Converged? Maximum Force 0.294186 0.000450 NO RMS Force 0.063539 0.000300 NO Maximum Displacement 0.989079 0.001800 NO RMS Displacement 0.293692 0.001200 NO Predicted change in Energy=-1.579779D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829116 1.020266 -1.305215 2 1 0 -0.899702 0.603384 -1.574976 3 1 0 -2.528703 1.283014 -2.072401 4 6 0 -2.149925 1.235515 -0.018104 5 1 0 -3.110180 1.669818 0.170982 6 6 0 -1.271708 0.925967 1.232089 7 1 0 -0.696989 1.805256 1.449464 8 1 0 -1.964357 0.730571 2.027662 9 6 0 -0.276284 -0.279037 1.202576 10 1 0 0.190218 -0.328673 2.166844 11 1 0 -0.836275 -1.175249 1.019724 12 6 0 0.865100 -0.190635 0.170894 13 1 0 0.751668 -0.609264 -0.801443 14 6 0 2.024383 0.408461 0.501640 15 1 0 2.821596 0.466977 -0.210428 16 1 0 2.152240 0.829136 1.477793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.053742 0.000000 3 H 1.070997 1.833842 0.000000 4 C 1.343839 2.094397 2.089465 0.000000 5 H 2.059660 3.011954 2.349575 1.070730 0.000000 6 C 2.599520 2.849924 3.553474 1.558868 2.249276 7 H 3.079964 3.260802 4.003930 2.142285 2.734292 8 H 3.348176 3.758813 4.175428 2.115317 2.375364 9 C 3.223118 2.980288 4.270700 2.700826 3.590709 10 H 4.237044 4.007228 5.287842 3.563278 4.343968 11 H 3.348337 3.146431 4.297512 2.935055 3.739707 12 C 3.302117 2.606349 4.326883 3.340659 4.389093 13 H 3.093477 2.189952 3.994608 3.526481 4.588431 14 C 4.299824 3.591741 5.302936 4.287074 5.297555 15 H 4.809761 3.965937 5.723510 5.034249 6.064509 16 H 4.861364 4.322582 5.892463 4.572907 5.487036 6 7 8 9 10 6 C 0.000000 7 H 1.072708 0.000000 8 H 1.072790 1.759399 0.000000 9 C 1.563258 2.140613 2.132995 0.000000 10 H 2.141289 2.419798 2.404904 1.072334 0.000000 11 H 2.156342 3.014545 2.433240 1.072484 1.756776 12 C 2.634176 2.838740 3.507426 1.541084 2.111478 13 H 3.253650 3.604871 4.144368 2.276362 3.033923 14 C 3.415492 3.202385 4.282820 2.501406 2.584653 15 H 4.364249 4.114204 5.289979 3.485681 3.634369 16 H 3.434119 3.011930 4.154329 2.683565 2.380094 11 12 13 14 15 11 H 0.000000 12 C 2.141180 0.000000 13 H 2.481643 1.064685 0.000000 14 C 3.310576 1.346197 2.086526 0.000000 15 H 4.194067 2.098985 2.406697 1.070521 0.000000 16 H 3.627480 2.098725 3.037352 1.070602 1.851833 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 1.840001 1.192569 0.062426 2 1 0 0.933147 1.684501 0.276880 3 1 0 2.754769 1.749396 0.075747 4 6 0 1.869579 -0.117642 -0.234856 5 1 0 2.830170 -0.539756 -0.448276 6 6 0 0.653908 -1.090689 -0.308278 7 1 0 0.296822 -1.086516 -1.319799 8 1 0 1.045255 -2.057686 -0.057990 9 6 0 -0.583803 -0.858078 0.617865 10 1 0 -1.275180 -1.655839 0.429516 11 1 0 -0.253641 -0.892272 1.637691 12 6 0 -1.361231 0.453587 0.394082 13 1 0 -1.120282 1.329098 0.949940 14 6 0 -2.365122 0.494731 -0.501885 15 1 0 -2.911139 1.402515 -0.656184 16 1 0 -2.619918 -0.380306 -1.063648 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0423888 2.1407060 1.7901348 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 217.5368664979 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= 1.05D-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 2 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998658 0.003325 0.006682 0.051257 Ang= 5.94 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=4723315. 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) = -231.677122443 A.U. after 13 cycles NFock= 13 Conv=0.99D-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 -0.017329600 0.009552582 0.042515285 2 1 0.009455302 -0.004581446 -0.007743074 3 1 0.001815653 -0.000472439 -0.003850921 4 6 0.023947660 -0.017464641 -0.025702848 5 1 -0.001905927 0.002060699 0.006851288 6 6 -0.006504585 -0.002278501 -0.024179501 7 1 0.001398707 0.008759451 0.005940416 8 1 -0.002055558 0.002651954 0.010430247 9 6 0.000206815 0.005420415 -0.027893328 10 1 -0.000828885 -0.002721954 0.008578525 11 1 -0.004031164 -0.008051313 0.002369850 12 6 0.025938271 0.026533695 0.030101010 13 1 -0.004394503 -0.003774795 -0.004163539 14 6 -0.034784603 -0.020308086 -0.016477269 15 1 0.004088159 0.002881606 0.002306254 16 1 0.004984259 0.001792770 0.000917607 ------------------------------------------------------------------- Cartesian Forces: Max 0.042515285 RMS 0.014513429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032355822 RMS 0.007709670 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= -5.06D-02 DEPred=-1.58D-01 R= 3.20D-01 Trust test= 3.20D-01 RLast= 3.24D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00244 0.01204 0.01218 Eigenvalues --- 0.02681 0.02681 0.02681 0.02683 0.03433 Eigenvalues --- 0.03887 0.05297 0.05402 0.09658 0.10215 Eigenvalues --- 0.13072 0.13421 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16048 0.21976 0.22046 Eigenvalues --- 0.22184 0.28133 0.28495 0.28519 0.36855 Eigenvalues --- 0.37171 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53157 Eigenvalues --- 0.53923 1.68813 RFO step: Lambda=-8.63130396D-03 EMin= 2.36821408D-03 Quartic linear search produced a step of -0.12022. Iteration 1 RMS(Cart)= 0.04769917 RMS(Int)= 0.00139597 Iteration 2 RMS(Cart)= 0.00153808 RMS(Int)= 0.00009681 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00009680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99128 0.01213 0.00369 0.01935 0.02305 2.01433 R2 2.02389 0.00146 -0.00023 0.00389 0.00367 2.02756 R3 2.53949 -0.03178 0.00258 -0.05761 -0.05503 2.48445 R4 2.02339 0.00376 -0.00017 0.00906 0.00889 2.03228 R5 2.94583 -0.02085 -0.00429 -0.05325 -0.05754 2.88830 R6 2.02712 0.00913 -0.00062 0.02253 0.02191 2.04903 R7 2.02728 0.00858 -0.00063 0.02129 0.02066 2.04794 R8 2.95413 -0.00690 -0.00528 -0.00938 -0.01466 2.93947 R9 2.02642 0.00748 -0.00053 0.01851 0.01798 2.04440 R10 2.02670 0.00843 -0.00056 0.02078 0.02022 2.04692 R11 2.91223 -0.01117 -0.00025 -0.03290 -0.03315 2.87907 R12 2.01196 0.00575 0.00121 0.01045 0.01166 2.02363 R13 2.54394 -0.03236 0.00205 -0.05716 -0.05512 2.48883 R14 2.02299 0.00167 -0.00012 0.00413 0.00401 2.02700 R15 2.02314 0.00214 -0.00014 0.00525 0.00512 2.02826 A1 2.08267 -0.00589 0.00141 -0.03276 -0.03135 2.05132 A2 2.11662 0.00368 -0.00267 0.02309 0.02042 2.13704 A3 2.08387 0.00220 0.00127 0.00964 0.01090 2.09477 A4 2.03555 0.00523 0.00707 0.01549 0.02255 2.05810 A5 2.21659 0.00237 -0.01469 0.03664 0.02193 2.23853 A6 2.03103 -0.00760 0.00762 -0.05218 -0.04458 1.98645 A7 1.87715 0.00406 0.00403 0.00280 0.00712 1.88427 A8 1.84126 0.00534 0.00834 0.01482 0.02311 1.86437 A9 2.09054 -0.01351 -0.02163 -0.00846 -0.03002 2.06052 A10 1.92297 -0.00505 -0.00148 -0.02800 -0.02917 1.89380 A11 1.86974 0.00565 0.00492 0.01169 0.01687 1.88661 A12 1.85952 0.00325 0.00614 0.00350 0.00959 1.86911 A13 1.87100 0.00025 0.00476 -0.01309 -0.00844 1.86256 A14 1.89112 0.00237 0.00235 0.00063 0.00319 1.89431 A15 2.02643 -0.00722 -0.01392 0.00103 -0.01285 2.01358 A16 1.91961 -0.00304 -0.00108 -0.01901 -0.02009 1.89952 A17 1.85713 0.00375 0.00643 0.01321 0.01945 1.87658 A18 1.89707 0.00375 0.00163 0.01524 0.01702 1.91410 A19 2.10589 -0.01037 -0.00138 -0.04360 -0.04500 2.06089 A20 2.09307 0.01230 0.00016 0.04703 0.04717 2.14024 A21 2.08416 -0.00192 0.00123 -0.00331 -0.00210 2.08206 A22 2.09694 0.00376 -0.00031 0.02005 0.01974 2.11668 A23 2.09639 0.00308 -0.00024 0.01643 0.01618 2.11257 A24 2.08986 -0.00684 0.00055 -0.03647 -0.03593 2.05393 D1 3.13302 -0.00017 0.00103 -0.00179 -0.00088 3.13215 D2 -0.00410 0.00027 0.00049 0.01115 0.01176 0.00766 D3 -0.00175 0.00020 0.00021 0.00379 0.00388 0.00213 D4 -3.13888 0.00065 -0.00033 0.01673 0.01652 -3.12236 D5 1.59178 0.00088 -0.00252 0.03877 0.03636 1.62814 D6 -2.63909 -0.00033 0.00254 0.01527 0.01778 -2.62130 D7 -0.54576 -0.00043 0.00266 0.02656 0.02937 -0.51639 D8 -1.54536 0.00130 -0.00306 0.05153 0.04843 -1.49693 D9 0.50696 0.00009 0.00200 0.02803 0.02985 0.53681 D10 2.60029 -0.00001 0.00213 0.03932 0.04143 2.64172 D11 -3.10497 0.00159 -0.00440 0.02745 0.02303 -3.08194 D12 -1.03391 -0.00060 -0.00160 -0.00184 -0.00348 -1.03739 D13 1.10569 0.00112 -0.00703 0.01950 0.01235 1.11803 D14 1.03706 0.00100 0.00122 0.01957 0.02084 1.05790 D15 3.10812 -0.00119 0.00402 -0.00971 -0.00568 3.10244 D16 -1.03547 0.00053 -0.00141 0.01162 0.01015 -1.02532 D17 -1.02084 0.00240 -0.00317 0.04442 0.04136 -0.97948 D18 1.05022 0.00021 -0.00036 0.01514 0.01485 1.06506 D19 -3.09337 0.00193 -0.00580 0.03648 0.03068 -3.06269 D20 -1.60719 -0.00068 0.00437 0.03854 0.04292 -1.56427 D21 1.54659 -0.00065 0.00291 0.02638 0.02943 1.57602 D22 2.59590 0.00070 0.00266 0.04495 0.04754 2.64345 D23 -0.53351 0.00073 0.00119 0.03280 0.03405 -0.49946 D24 0.52928 0.00029 -0.00068 0.05223 0.05141 0.58069 D25 -2.60013 0.00032 -0.00215 0.04007 0.03792 -2.56222 D26 3.13556 0.00021 0.00073 0.01224 0.01306 -3.13456 D27 -0.00704 0.00041 0.00085 0.01774 0.01868 0.01164 D28 0.00600 0.00030 -0.00072 0.00053 -0.00029 0.00571 D29 -3.13660 0.00050 -0.00060 0.00602 0.00532 -3.13128 Item Value Threshold Converged? Maximum Force 0.032356 0.000450 NO RMS Force 0.007710 0.000300 NO Maximum Displacement 0.182619 0.001800 NO RMS Displacement 0.047763 0.001200 NO Predicted change in Energy=-4.672933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802619 0.981404 -1.278311 2 1 0 -0.878750 0.533953 -1.565503 3 1 0 -2.486103 1.253077 -2.059489 4 6 0 -2.112881 1.214790 -0.022227 5 1 0 -3.061294 1.677728 0.184565 6 6 0 -1.279871 0.929601 1.227106 7 1 0 -0.716737 1.825117 1.465100 8 1 0 -1.978682 0.738343 2.033044 9 6 0 -0.288443 -0.268354 1.187717 10 1 0 0.152895 -0.339562 2.172880 11 1 0 -0.849643 -1.173410 0.989703 12 6 0 0.849981 -0.140757 0.183283 13 1 0 0.691345 -0.512626 -0.808323 14 6 0 2.008496 0.406151 0.488740 15 1 0 2.793221 0.490630 -0.237643 16 1 0 2.201048 0.779419 1.476458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065939 0.000000 3 H 1.072938 1.828865 0.000000 4 C 1.314717 2.090053 2.071520 0.000000 5 H 2.051618 3.022327 2.355196 1.075435 0.000000 6 C 2.559895 2.848877 3.515869 1.528421 2.195462 7 H 3.068762 3.298168 3.985049 2.129286 2.675527 8 H 3.324928 3.768444 4.155869 2.114036 2.339095 9 C 3.152129 2.927862 4.205806 2.644288 3.533023 10 H 4.180873 3.975277 5.235814 3.516852 4.284141 11 H 3.270364 3.073275 4.226513 2.885009 3.697112 12 C 3.229828 2.549901 4.254675 3.264705 4.313347 13 H 2.944974 2.033187 3.844386 3.386090 4.457104 14 C 4.240045 3.545763 5.235664 4.230926 5.235667 15 H 4.737678 3.904927 5.636640 4.963935 5.988556 16 H 4.864041 4.335774 5.890387 4.587547 5.492558 6 7 8 9 10 6 C 0.000000 7 H 1.084303 0.000000 8 H 1.083721 1.759586 0.000000 9 C 1.555499 2.154762 2.141244 0.000000 10 H 2.134966 2.437837 2.392708 1.081848 0.000000 11 H 2.159655 3.038887 2.453180 1.083182 1.760764 12 C 2.602211 2.821759 3.492244 1.523541 2.117533 13 H 3.179415 3.551928 4.094794 2.236924 3.034378 14 C 3.410651 3.223916 4.288684 2.493883 2.614511 15 H 4.350662 4.123104 5.290410 3.479132 3.670308 16 H 3.493069 3.099529 4.216825 2.716388 2.435580 11 12 13 14 15 11 H 0.000000 12 C 2.146022 0.000000 13 H 2.458491 1.070857 0.000000 14 C 3.303777 1.317031 2.064318 0.000000 15 H 4.188779 2.086147 2.397932 1.072642 0.000000 16 H 3.654749 2.084324 3.028003 1.073308 1.836357 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 1.791835 1.184717 0.070354 2 1 0 0.885081 1.684546 0.323721 3 1 0 2.693404 1.766364 0.062915 4 6 0 1.830599 -0.092697 -0.238174 5 1 0 2.784150 -0.521000 -0.490873 6 6 0 0.669968 -1.084580 -0.310132 7 1 0 0.313958 -1.108942 -1.334034 8 1 0 1.074586 -2.059173 -0.063346 9 6 0 -0.553285 -0.848237 0.621195 10 1 0 -1.227766 -1.679744 0.466055 11 1 0 -0.211419 -0.862328 1.648916 12 6 0 -1.335876 0.432295 0.358584 13 1 0 -1.037354 1.320693 0.876626 14 6 0 -2.354159 0.483854 -0.475089 15 1 0 -2.886074 1.399025 -0.648554 16 1 0 -2.683055 -0.391554 -1.001852 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1556618 2.2043019 1.8361624 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 219.7576693271 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= 9.83D-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 2 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000687 -0.002460 -0.004030 Ang= 0.55 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=4723415. 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) = -231.682971691 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 -0.002368835 0.000718355 0.001875227 2 1 0.000194337 -0.000256214 -0.003491924 3 1 0.001288391 -0.000844216 -0.002109732 4 6 0.002695214 -0.003565282 0.005779318 5 1 -0.000474447 0.001302521 0.001091779 6 6 -0.000595376 -0.000643621 -0.009701387 7 1 -0.000636166 0.001349242 0.002889246 8 1 0.001323672 0.002108389 0.002942121 9 6 -0.000423967 0.000976469 -0.008759944 10 1 -0.001117348 -0.002717621 0.002226754 11 1 0.000089955 -0.001088243 0.001184143 12 6 -0.000846729 0.004740895 0.007314643 13 1 -0.001043143 -0.001985899 -0.000397864 14 6 -0.002344458 -0.002336499 -0.002439902 15 1 0.001634840 0.001158520 0.001374351 16 1 0.002624060 0.001083202 0.000223171 ------------------------------------------------------------------- Cartesian Forces: Max 0.009701387 RMS 0.002931266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004425338 RMS 0.001737167 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= -5.85D-03 DEPred=-4.67D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 5.0454D-01 6.7504D-01 Trust test= 1.25D+00 RLast= 2.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00238 0.00244 0.01232 0.01259 Eigenvalues --- 0.02680 0.02681 0.02682 0.02687 0.03521 Eigenvalues --- 0.03925 0.05305 0.05412 0.09557 0.10013 Eigenvalues --- 0.13029 0.13318 0.14617 0.16000 0.16000 Eigenvalues --- 0.16000 0.16046 0.16151 0.21002 0.22020 Eigenvalues --- 0.22226 0.27754 0.28340 0.28565 0.36844 Eigenvalues --- 0.37004 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37448 0.53896 Eigenvalues --- 0.62906 1.42249 RFO step: Lambda=-2.94228377D-03 EMin= 2.29715284D-03 Quartic linear search produced a step of 0.16435. Iteration 1 RMS(Cart)= 0.15434330 RMS(Int)= 0.00717281 Iteration 2 RMS(Cart)= 0.01228482 RMS(Int)= 0.00009024 Iteration 3 RMS(Cart)= 0.00006529 RMS(Int)= 0.00008402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01433 0.00122 0.00379 0.00818 0.01197 2.02630 R2 2.02756 0.00050 0.00060 0.00052 0.00112 2.02868 R3 2.48445 0.00342 -0.00904 0.02071 0.01167 2.49613 R4 2.03228 0.00119 0.00146 0.00199 0.00345 2.03573 R5 2.88830 -0.00379 -0.00946 -0.01622 -0.02568 2.86262 R6 2.04903 0.00142 0.00360 -0.00024 0.00336 2.05240 R7 2.04794 0.00096 0.00339 -0.00150 0.00189 2.04983 R8 2.93947 -0.00080 -0.00241 -0.01301 -0.01541 2.92405 R9 2.04440 0.00175 0.00295 0.00157 0.00453 2.04892 R10 2.04692 0.00065 0.00332 -0.00227 0.00105 2.04797 R11 2.87907 -0.00376 -0.00545 -0.01067 -0.01611 2.86296 R12 2.02363 0.00121 0.00192 0.00458 0.00649 2.03012 R13 2.48883 0.00145 -0.00906 0.01543 0.00637 2.49519 R14 2.02700 0.00036 0.00066 0.00025 0.00090 2.02790 R15 2.02826 0.00105 0.00084 0.00220 0.00304 2.03130 A1 2.05132 -0.00394 -0.00515 -0.01919 -0.02435 2.02697 A2 2.13704 0.00268 0.00336 0.00857 0.01191 2.14896 A3 2.09477 0.00126 0.00179 0.01071 0.01249 2.10726 A4 2.05810 -0.00125 0.00371 0.00892 0.01262 2.07072 A5 2.23853 0.00443 0.00360 -0.01639 -0.01279 2.22573 A6 1.98645 -0.00318 -0.00733 0.00751 0.00018 1.98663 A7 1.88427 0.00088 0.00117 0.02855 0.02988 1.91414 A8 1.86437 -0.00082 0.00380 0.01101 0.01480 1.87917 A9 2.06052 0.00220 -0.00493 -0.03041 -0.03513 2.02538 A10 1.89380 -0.00165 -0.00479 -0.03106 -0.03596 1.85784 A11 1.88661 -0.00048 0.00277 0.01323 0.01626 1.90287 A12 1.86911 -0.00048 0.00158 0.00608 0.00776 1.87687 A13 1.86256 0.00008 -0.00139 0.00999 0.00867 1.87124 A14 1.89431 0.00046 0.00052 0.01307 0.01375 1.90806 A15 2.01358 -0.00026 -0.00211 -0.02928 -0.03125 1.98233 A16 1.89952 -0.00141 -0.00330 -0.02129 -0.02469 1.87482 A17 1.87658 -0.00028 0.00320 0.00856 0.01175 1.88833 A18 1.91410 0.00126 0.00280 0.01787 0.02076 1.93486 A19 2.06089 -0.00326 -0.00740 -0.01639 -0.02393 2.03695 A20 2.14024 0.00365 0.00775 0.01204 0.01964 2.15987 A21 2.08206 -0.00038 -0.00035 0.00439 0.00389 2.08595 A22 2.11668 0.00146 0.00324 0.00638 0.00962 2.12630 A23 2.11257 0.00195 0.00266 0.01070 0.01335 2.12592 A24 2.05393 -0.00341 -0.00591 -0.01706 -0.02297 2.03096 D1 3.13215 -0.00011 -0.00014 0.00384 0.00368 3.13583 D2 0.00766 0.00002 0.00193 0.00133 0.00329 0.01094 D3 0.00213 -0.00015 0.00064 -0.00514 -0.00452 -0.00239 D4 -3.12236 -0.00003 0.00272 -0.00765 -0.00491 -3.12728 D5 1.62814 0.00155 0.00598 0.09906 0.10493 1.73307 D6 -2.62130 -0.00034 0.00292 0.08282 0.08585 -2.53546 D7 -0.51639 -0.00016 0.00483 0.07933 0.08419 -0.43220 D8 -1.49693 0.00166 0.00796 0.09661 0.10444 -1.39249 D9 0.53681 -0.00023 0.00491 0.08037 0.08536 0.62217 D10 2.64172 -0.00005 0.00681 0.07688 0.08370 2.72542 D11 -3.08194 0.00232 0.00379 0.19771 0.20146 -2.88048 D12 -1.03739 0.00094 -0.00057 0.18473 0.18415 -0.85325 D13 1.11803 0.00277 0.00203 0.19766 0.19964 1.31768 D14 1.05790 -0.00008 0.00342 0.17028 0.17372 1.23162 D15 3.10244 -0.00146 -0.00093 0.15730 0.15641 -3.02433 D16 -1.02532 0.00037 0.00167 0.17023 0.17191 -0.85341 D17 -0.97948 0.00233 0.00680 0.19668 0.20349 -0.77599 D18 1.06506 0.00095 0.00244 0.18371 0.18618 1.25124 D19 -3.06269 0.00279 0.00504 0.19663 0.20167 -2.86102 D20 -1.56427 -0.00109 0.00705 -0.04773 -0.04057 -1.60484 D21 1.57602 -0.00045 0.00484 -0.01302 -0.00826 1.56776 D22 2.64345 -0.00083 0.00781 -0.04832 -0.04036 2.60309 D23 -0.49946 -0.00019 0.00560 -0.01362 -0.00804 -0.50750 D24 0.58069 0.00033 0.00845 -0.03760 -0.02915 0.55154 D25 -2.56222 0.00097 0.00623 -0.00290 0.00316 -2.55905 D26 -3.13456 -0.00024 0.00215 -0.01589 -0.01387 3.13476 D27 0.01164 -0.00032 0.00307 -0.01940 -0.01646 -0.00482 D28 0.00571 0.00041 -0.00005 0.01921 0.01929 0.02500 D29 -3.13128 0.00033 0.00087 0.01570 0.01670 -3.11458 Item Value Threshold Converged? Maximum Force 0.004425 0.000450 NO RMS Force 0.001737 0.000300 NO Maximum Displacement 0.454336 0.001800 NO RMS Displacement 0.155544 0.001200 NO Predicted change in Energy=-2.228291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.923694 0.862528 -1.254809 2 1 0 -1.070683 0.293529 -1.568463 3 1 0 -2.627265 1.122354 -2.022887 4 6 0 -2.120392 1.238409 -0.003897 5 1 0 -3.000743 1.813466 0.230157 6 6 0 -1.226805 0.974001 1.190383 7 1 0 -0.621157 1.851926 1.395347 8 1 0 -1.866220 0.833276 2.055234 9 6 0 -0.303170 -0.263139 1.087184 10 1 0 0.062372 -0.474858 2.085753 11 1 0 -0.885015 -1.119313 0.766383 12 6 0 0.892265 -0.052987 0.180521 13 1 0 0.772886 -0.335239 -0.849134 14 6 0 2.054328 0.416751 0.595743 15 1 0 2.883386 0.547647 -0.072926 16 1 0 2.221873 0.687157 1.622514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072272 0.000000 3 H 1.073530 1.821099 0.000000 4 C 1.320892 2.107736 2.084876 0.000000 5 H 2.066263 3.044729 2.386070 1.077260 0.000000 6 C 2.545004 2.845812 3.508333 1.514832 2.184855 7 H 3.114296 3.378586 4.030021 2.140560 2.649826 8 H 3.310672 3.749051 4.158586 2.113944 2.361953 9 C 3.062378 2.819825 4.122324 2.597576 3.510510 10 H 4.110038 3.902246 5.163929 3.473669 4.249980 11 H 3.015255 2.735342 3.980017 2.770981 3.655821 12 C 3.290587 2.651826 4.315498 3.282958 4.317594 13 H 2.978382 2.076422 3.881147 3.400272 4.474603 14 C 4.409980 3.803244 5.410400 4.296857 5.257206 15 H 4.960243 4.235075 5.873662 5.051704 6.026369 16 H 5.049304 4.601978 6.082145 4.669514 5.521137 6 7 8 9 10 6 C 0.000000 7 H 1.086082 0.000000 8 H 1.084722 1.738759 0.000000 9 C 1.547342 2.160922 2.140647 0.000000 10 H 2.136084 2.521467 2.330582 1.084244 0.000000 11 H 2.162997 3.048521 2.537026 1.083739 1.747456 12 C 2.562222 2.719364 3.450978 1.515013 2.120520 13 H 3.142053 3.429977 4.094589 2.216398 3.022893 14 C 3.380823 3.139636 4.204082 2.502312 2.642533 15 H 4.321041 4.017311 5.212427 3.486742 3.696421 16 H 3.487463 3.080765 4.113527 2.750543 2.495659 11 12 13 14 15 11 H 0.000000 12 C 2.153836 0.000000 13 H 2.444034 1.074293 0.000000 14 C 3.320896 1.320400 2.072499 0.000000 15 H 4.205240 2.095128 2.415822 1.073121 0.000000 16 H 3.694462 2.096429 3.042022 1.074918 1.825261 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 1.886677 1.110151 0.052946 2 1 0 1.040164 1.656944 0.419280 3 1 0 2.807363 1.657333 -0.020503 4 6 0 1.827464 -0.161848 -0.298150 5 1 0 2.721919 -0.639240 -0.662205 6 6 0 0.615478 -1.070264 -0.273989 7 1 0 0.192755 -1.142509 -1.271816 8 1 0 0.955769 -2.066289 -0.011768 9 6 0 -0.504150 -0.682983 0.721358 10 1 0 -1.157539 -1.542633 0.819691 11 1 0 -0.068356 -0.493606 1.695375 12 6 0 -1.339118 0.496109 0.265467 13 1 0 -1.020441 1.468579 0.592350 14 6 0 -2.431502 0.381793 -0.467393 15 1 0 -3.003450 1.238537 -0.768147 16 1 0 -2.797276 -0.574862 -0.793690 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6045862 2.1163809 1.8236568 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 219.9417615500 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= 9.78D-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 2 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998940 0.044537 -0.009328 0.007016 Ang= 5.28 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=4723416. 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) = -231.685183156 A.U. after 13 cycles NFock= 13 Conv=0.22D-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 -0.002012291 0.000729661 0.005550195 2 1 -0.002293504 0.000923586 0.000407508 3 1 0.000114475 -0.000313061 -0.000292516 4 6 0.002143096 0.000477802 -0.004735327 5 1 0.000412009 0.000638782 -0.001372811 6 6 -0.002761636 -0.002714307 -0.000732765 7 1 0.000225797 0.000162764 -0.001006965 8 1 -0.001245289 0.000227719 0.000861441 9 6 0.003242486 0.002092708 0.001771662 10 1 0.000283512 -0.000858460 0.000479795 11 1 0.000084996 0.000556984 -0.001187109 12 6 0.005377822 -0.002193863 0.002216805 13 1 0.001256267 0.001580144 0.000269705 14 6 -0.004890570 -0.001640737 -0.002241102 15 1 -0.000053395 0.000430681 -0.000111195 16 1 0.000116225 -0.000100403 0.000122681 ------------------------------------------------------------------- Cartesian Forces: Max 0.005550195 RMS 0.001968555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006529897 RMS 0.001787803 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= -2.21D-03 DEPred=-2.23D-03 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 6.18D-01 DXNew= 8.4853D-01 1.8550D+00 Trust test= 9.92D-01 RLast= 6.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.00237 0.00367 0.01262 0.01391 Eigenvalues --- 0.02670 0.02681 0.02682 0.02687 0.03703 Eigenvalues --- 0.04234 0.05318 0.06077 0.09341 0.09806 Eigenvalues --- 0.12681 0.12974 0.14944 0.16000 0.16000 Eigenvalues --- 0.16027 0.16061 0.16834 0.20891 0.22003 Eigenvalues --- 0.22484 0.28130 0.28519 0.28913 0.36811 Eigenvalues --- 0.37081 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37338 0.37791 0.53888 Eigenvalues --- 0.65878 1.44648 RFO step: Lambda=-2.70961128D-03 EMin= 1.12577109D-03 Quartic linear search produced a step of 0.25944. Iteration 1 RMS(Cart)= 0.19126130 RMS(Int)= 0.02304709 Iteration 2 RMS(Cart)= 0.04004026 RMS(Int)= 0.00079332 Iteration 3 RMS(Cart)= 0.00121467 RMS(Int)= 0.00007713 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00007713 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02630 -0.00243 0.00310 0.00025 0.00336 2.02966 R2 2.02868 0.00006 0.00029 0.00108 0.00137 2.03005 R3 2.49613 -0.00637 0.00303 -0.00896 -0.00593 2.49019 R4 2.03573 -0.00029 0.00089 0.00177 0.00267 2.03840 R5 2.86262 0.00174 -0.00666 -0.01052 -0.01718 2.84543 R6 2.05240 0.00007 0.00087 0.00355 0.00442 2.05682 R7 2.04983 0.00139 0.00049 0.00594 0.00643 2.05626 R8 2.92405 0.00325 -0.00400 0.00276 -0.00124 2.92282 R9 2.04892 0.00071 0.00117 0.00552 0.00669 2.05562 R10 2.04797 -0.00013 0.00027 0.00164 0.00191 2.04988 R11 2.86296 0.00100 -0.00418 -0.00752 -0.01170 2.85126 R12 2.03012 -0.00081 0.00168 0.00171 0.00340 2.03352 R13 2.49519 -0.00542 0.00165 -0.00999 -0.00833 2.48686 R14 2.02790 0.00008 0.00023 0.00098 0.00122 2.02912 R15 2.03130 0.00011 0.00079 0.00232 0.00311 2.03441 A1 2.02697 -0.00055 -0.00632 -0.01813 -0.02454 2.00243 A2 2.14896 0.00027 0.00309 0.00890 0.01190 2.16085 A3 2.10726 0.00028 0.00324 0.00930 0.01245 2.11970 A4 2.07072 -0.00301 0.00327 -0.00704 -0.00391 2.06680 A5 2.22573 0.00365 -0.00332 0.01158 0.00811 2.23385 A6 1.98663 -0.00064 0.00005 -0.00410 -0.00420 1.98243 A7 1.91414 -0.00162 0.00775 -0.00084 0.00694 1.92109 A8 1.87917 -0.00311 0.00384 0.00111 0.00482 1.88399 A9 2.02538 0.00653 -0.00912 0.00800 -0.00113 2.02425 A10 1.85784 0.00102 -0.00933 -0.01302 -0.02230 1.83555 A11 1.90287 -0.00305 0.00422 -0.01435 -0.01002 1.89285 A12 1.87687 -0.00010 0.00201 0.01787 0.01987 1.89674 A13 1.87124 0.00014 0.00225 0.01324 0.01555 1.88678 A14 1.90806 -0.00118 0.00357 -0.00442 -0.00081 1.90725 A15 1.98233 0.00250 -0.00811 -0.00704 -0.01509 1.96724 A16 1.87482 0.00047 -0.00641 -0.00801 -0.01444 1.86038 A17 1.88833 -0.00149 0.00305 0.00429 0.00740 1.89573 A18 1.93486 -0.00051 0.00539 0.00228 0.00765 1.94251 A19 2.03695 0.00178 -0.00621 -0.00561 -0.01210 2.02485 A20 2.15987 -0.00033 0.00509 0.01249 0.01729 2.17717 A21 2.08595 -0.00143 0.00101 -0.00555 -0.00483 2.08112 A22 2.12630 0.00001 0.00250 0.00641 0.00890 2.13520 A23 2.12592 0.00005 0.00346 0.00854 0.01200 2.13792 A24 2.03096 -0.00006 -0.00596 -0.01495 -0.02091 2.01005 D1 3.13583 0.00061 0.00095 0.03431 0.03527 -3.11209 D2 0.01094 0.00013 0.00085 0.00058 0.00143 0.01238 D3 -0.00239 0.00011 -0.00117 0.01048 0.00930 0.00691 D4 -3.12728 -0.00038 -0.00128 -0.02326 -0.02453 3.13138 D5 1.73307 0.00159 0.02722 0.25206 0.27925 2.01232 D6 -2.53546 0.00025 0.02227 0.23681 0.25910 -2.27635 D7 -0.43220 0.00207 0.02184 0.26602 0.28788 -0.14432 D8 -1.39249 0.00115 0.02710 0.21973 0.24679 -1.14570 D9 0.62217 -0.00019 0.02215 0.20448 0.22664 0.84881 D10 2.72542 0.00163 0.02172 0.23368 0.25541 2.98084 D11 -2.88048 0.00066 0.05227 0.09714 0.14936 -2.73112 D12 -0.85325 0.00068 0.04778 0.09259 0.14032 -0.71292 D13 1.31768 0.00092 0.05180 0.08708 0.13887 1.45655 D14 1.23162 0.00045 0.04507 0.10413 0.14917 1.38078 D15 -3.02433 0.00047 0.04058 0.09959 0.14013 -2.88420 D16 -0.85341 0.00071 0.04460 0.09408 0.13868 -0.71474 D17 -0.77599 0.00085 0.05279 0.11730 0.17013 -0.60586 D18 1.25124 0.00087 0.04830 0.11275 0.16110 1.41234 D19 -2.86102 0.00111 0.05232 0.10724 0.15964 -2.70137 D20 -1.60484 0.00076 -0.01053 0.09734 0.08682 -1.51801 D21 1.56776 -0.00001 -0.00214 0.04721 0.04509 1.61285 D22 2.60309 0.00006 -0.01047 0.08217 0.07172 2.67481 D23 -0.50750 -0.00071 -0.00209 0.03204 0.02998 -0.47751 D24 0.55154 0.00067 -0.00756 0.08801 0.08041 0.63194 D25 -2.55905 -0.00010 0.00082 0.03788 0.03867 -2.52038 D26 3.13476 0.00080 -0.00360 0.03932 0.03573 -3.11270 D27 -0.00482 0.00055 -0.00427 0.03119 0.02692 0.02210 D28 0.02500 -0.00004 0.00500 -0.01215 -0.00716 0.01784 D29 -3.11458 -0.00029 0.00433 -0.02029 -0.01596 -3.13054 Item Value Threshold Converged? Maximum Force 0.006530 0.000450 NO RMS Force 0.001788 0.000300 NO Maximum Displacement 0.746048 0.001800 NO RMS Displacement 0.221845 0.001200 NO Predicted change in Energy=-2.355461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.127176 0.715685 -1.210425 2 1 0 -1.465475 -0.078634 -1.501608 3 1 0 -2.839691 1.004817 -1.960590 4 6 0 -2.105220 1.290841 -0.025019 5 1 0 -2.828763 2.062948 0.184432 6 6 0 -1.187054 0.995908 1.131368 7 1 0 -0.558348 1.859815 1.338870 8 1 0 -1.799477 0.869005 2.021787 9 6 0 -0.277472 -0.245225 0.974871 10 1 0 0.000771 -0.587927 1.969062 11 1 0 -0.844170 -1.049150 0.517438 12 6 0 0.981410 0.049388 0.197076 13 1 0 0.906756 -0.038893 -0.872787 14 6 0 2.127892 0.408762 0.733971 15 1 0 2.994115 0.634535 0.140965 16 1 0 2.263865 0.503629 1.797691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074048 0.000000 3 H 1.074254 1.809144 0.000000 4 C 1.317753 2.113067 2.089903 0.000000 5 H 2.062273 3.047567 2.391837 1.078673 0.000000 6 C 2.538967 2.857398 3.505923 1.505738 2.174965 7 H 3.204552 3.556512 4.101461 2.139330 2.555146 8 H 3.252397 3.663863 4.118230 2.112070 2.420909 9 C 3.019978 2.751736 4.092005 2.588424 3.530091 10 H 4.041869 3.801948 5.103648 3.455623 4.268291 11 H 2.783210 2.324751 3.787018 2.712944 3.706030 12 C 3.476826 2.981469 4.491011 3.334338 4.309524 13 H 3.144540 2.454481 4.038380 3.399839 4.414698 14 C 4.688335 4.260006 5.682677 4.390144 5.254213 15 H 5.297213 4.805684 6.211839 5.144075 5.995679 16 H 5.326817 5.013221 6.357842 4.799050 5.564975 6 7 8 9 10 6 C 0.000000 7 H 1.088422 0.000000 8 H 1.088124 1.728723 0.000000 9 C 1.546687 2.154665 2.157323 0.000000 10 H 2.149696 2.588667 2.316533 1.087787 0.000000 11 H 2.162578 3.036201 2.618205 1.084751 1.741799 12 C 2.543823 2.636701 3.425592 1.508823 2.123148 13 H 3.077579 3.262369 4.065285 2.204271 3.032879 14 C 3.389916 3.112450 4.158669 2.504299 2.653956 15 H 4.312037 3.944145 5.154707 3.488934 3.714359 16 H 3.548967 3.164593 4.085887 2.774205 2.518424 11 12 13 14 15 11 H 0.000000 12 C 2.154567 0.000000 13 H 2.453383 1.076091 0.000000 14 C 3.317461 1.315989 2.067182 0.000000 15 H 4.208202 2.096790 2.416251 1.073765 0.000000 16 H 3.702709 2.100714 3.044262 1.076564 1.815253 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 2.067456 0.983713 0.047910 2 1 0 1.376824 1.567053 0.627842 3 1 0 3.007354 1.465082 -0.149317 4 6 0 1.817388 -0.237480 -0.379440 5 1 0 2.585228 -0.755065 -0.932669 6 6 0 0.566704 -1.051631 -0.178957 7 1 0 0.084311 -1.237257 -1.136820 8 1 0 0.860786 -2.033366 0.186728 9 6 0 -0.481558 -0.455876 0.789787 10 1 0 -1.094554 -1.271216 1.167594 11 1 0 0.026090 -0.027006 1.647138 12 6 0 -1.382023 0.555172 0.123836 13 1 0 -1.021593 1.568954 0.106242 14 6 0 -2.542351 0.275765 -0.430598 15 1 0 -3.140880 1.022470 -0.917597 16 1 0 -2.957266 -0.717623 -0.434373 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3158991 1.9633640 1.7617776 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 219.2371403382 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= 9.40D-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 2 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997922 0.062525 -0.009006 0.012687 Ang= 7.39 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=4723260. 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) = -231.686889586 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 -0.000931098 -0.002081994 -0.000118032 2 1 0.001210325 0.001459436 0.002154483 3 1 -0.000215661 0.001168337 0.001316647 4 6 -0.002654393 0.002863883 -0.003764545 5 1 0.001474138 0.000476152 -0.001666736 6 6 0.001435115 -0.000876927 0.005515055 7 1 -0.001217316 -0.000226805 -0.002815803 8 1 -0.001407186 -0.001638119 -0.001354002 9 6 0.001467804 -0.002701498 0.008046056 10 1 -0.000170518 0.001513469 -0.001336072 11 1 0.001466222 0.000600364 -0.000784396 12 6 0.000152118 -0.001839932 -0.006362602 13 1 0.000481674 0.001868392 0.000214569 14 6 0.001821217 0.000921082 0.002836310 15 1 -0.001079063 -0.000669523 -0.001425837 16 1 -0.001833377 -0.000836317 -0.000455097 ------------------------------------------------------------------- Cartesian Forces: Max 0.008046056 RMS 0.002280366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003255606 RMS 0.001379617 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= -1.71D-03 DEPred=-2.36D-03 R= 7.24D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-01 DXNew= 1.4270D+00 2.4014D+00 Trust test= 7.24D-01 RLast= 8.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00284 0.00477 0.01274 0.01399 Eigenvalues --- 0.02672 0.02682 0.02686 0.02822 0.03589 Eigenvalues --- 0.03992 0.05308 0.05924 0.09209 0.09792 Eigenvalues --- 0.12873 0.13335 0.15598 0.16000 0.16001 Eigenvalues --- 0.16049 0.16071 0.16266 0.21064 0.21994 Eigenvalues --- 0.22315 0.28171 0.28560 0.28634 0.36873 Eigenvalues --- 0.37100 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37249 0.37276 0.37581 0.53966 Eigenvalues --- 0.63797 1.38132 RFO step: Lambda=-1.35197718D-03 EMin= 2.05507694D-03 Quartic linear search produced a step of -0.03892. Iteration 1 RMS(Cart)= 0.06865383 RMS(Int)= 0.00208969 Iteration 2 RMS(Cart)= 0.00276669 RMS(Int)= 0.00006383 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00006379 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02966 -0.00092 -0.00013 -0.00381 -0.00394 2.02572 R2 2.03005 -0.00046 -0.00005 -0.00020 -0.00025 2.02980 R3 2.49019 -0.00326 0.00023 -0.00858 -0.00835 2.48184 R4 2.03840 -0.00097 -0.00010 -0.00058 -0.00069 2.03771 R5 2.84543 0.00304 0.00067 0.00625 0.00692 2.85235 R6 2.05682 -0.00142 -0.00017 -0.00033 -0.00051 2.05631 R7 2.05626 -0.00012 -0.00025 0.00243 0.00218 2.05843 R8 2.92282 0.00220 0.00005 0.01080 0.01085 2.93366 R9 2.05562 -0.00174 -0.00026 -0.00093 -0.00119 2.05443 R10 2.04988 -0.00088 -0.00007 0.00001 -0.00006 2.04982 R11 2.85126 0.00219 0.00046 0.00073 0.00119 2.85245 R12 2.03352 -0.00040 -0.00013 -0.00048 -0.00061 2.03291 R13 2.48686 -0.00072 0.00032 -0.00519 -0.00487 2.48199 R14 2.02912 -0.00022 -0.00005 0.00014 0.00009 2.02921 R15 2.03441 -0.00075 -0.00012 -0.00035 -0.00047 2.03394 A1 2.00243 0.00285 0.00095 0.00367 0.00448 2.00691 A2 2.16085 -0.00224 -0.00046 -0.00223 -0.00284 2.15802 A3 2.11970 -0.00060 -0.00048 -0.00086 -0.00149 2.11821 A4 2.06680 0.00045 0.00015 -0.00749 -0.00751 2.05929 A5 2.23385 -0.00280 -0.00032 0.01258 0.01209 2.24594 A6 1.98243 0.00235 0.00016 -0.00461 -0.00463 1.97780 A7 1.92109 -0.00237 -0.00027 -0.02299 -0.02323 1.89785 A8 1.88399 -0.00011 -0.00019 -0.00674 -0.00708 1.87690 A9 2.02425 0.00079 0.00004 0.02674 0.02681 2.05106 A10 1.83555 0.00135 0.00087 0.00680 0.00758 1.84312 A11 1.89285 0.00043 0.00039 -0.00549 -0.00494 1.88791 A12 1.89674 0.00000 -0.00077 0.00035 -0.00046 1.89628 A13 1.88678 0.00041 -0.00061 0.00397 0.00329 1.89007 A14 1.90725 0.00055 0.00003 -0.00386 -0.00380 1.90345 A15 1.96724 -0.00091 0.00059 0.00901 0.00955 1.97679 A16 1.86038 0.00038 0.00056 0.00037 0.00096 1.86134 A17 1.89573 0.00113 -0.00029 0.00623 0.00587 1.90159 A18 1.94251 -0.00143 -0.00030 -0.01552 -0.01580 1.92671 A19 2.02485 0.00239 0.00047 0.00428 0.00476 2.02961 A20 2.17717 -0.00290 -0.00067 -0.00349 -0.00416 2.17301 A21 2.08112 0.00050 0.00019 -0.00082 -0.00063 2.08049 A22 2.13520 -0.00125 -0.00035 -0.00221 -0.00258 2.13262 A23 2.13792 -0.00131 -0.00047 -0.00165 -0.00214 2.13578 A24 2.01005 0.00256 0.00081 0.00393 0.00472 2.01476 D1 -3.11209 -0.00110 -0.00137 -0.04640 -0.04775 3.12334 D2 0.01238 -0.00061 -0.00006 -0.00990 -0.00998 0.00239 D3 0.00691 -0.00009 -0.00036 -0.01385 -0.01419 -0.00728 D4 3.13138 0.00040 0.00095 0.02265 0.02359 -3.12822 D5 2.01232 -0.00010 -0.01087 0.08566 0.07467 2.08699 D6 -2.27635 0.00021 -0.01008 0.07807 0.06803 -2.20832 D7 -0.14432 0.00068 -0.01120 0.09170 0.08053 -0.06379 D8 -1.14570 0.00036 -0.00960 0.12065 0.11095 -1.03475 D9 0.84881 0.00067 -0.00882 0.11306 0.10432 0.95313 D10 2.98084 0.00114 -0.00994 0.12669 0.11682 3.09766 D11 -2.73112 -0.00138 -0.00581 -0.02137 -0.02719 -2.75831 D12 -0.71292 -0.00042 -0.00546 -0.02081 -0.02629 -0.73921 D13 1.45655 -0.00251 -0.00540 -0.03741 -0.04285 1.41370 D14 1.38078 0.00084 -0.00581 -0.00592 -0.01172 1.36906 D15 -2.88420 0.00181 -0.00545 -0.00536 -0.01083 -2.89503 D16 -0.71474 -0.00028 -0.00540 -0.02196 -0.02738 -0.74212 D17 -0.60586 -0.00097 -0.00662 -0.01125 -0.01783 -0.62368 D18 1.41234 0.00000 -0.00627 -0.01069 -0.01693 1.39541 D19 -2.70137 -0.00209 -0.00621 -0.02729 -0.03348 -2.73486 D20 -1.51801 0.00147 -0.00338 0.13812 0.13477 -1.38324 D21 1.61285 0.00109 -0.00175 0.13434 0.13261 1.74546 D22 2.67481 0.00075 -0.00279 0.12329 0.12047 2.79529 D23 -0.47751 0.00038 -0.00117 0.11951 0.11832 -0.35920 D24 0.63194 0.00043 -0.00313 0.12800 0.12488 0.75682 D25 -2.52038 0.00006 -0.00151 0.12422 0.12272 -2.39766 D26 -3.11270 -0.00004 -0.00139 -0.00366 -0.00506 -3.11775 D27 0.02210 0.00041 -0.00105 0.00972 0.00867 0.03077 D28 0.01784 -0.00042 0.00028 -0.00753 -0.00724 0.01060 D29 -3.13054 0.00004 0.00062 0.00586 0.00648 -3.12406 Item Value Threshold Converged? Maximum Force 0.003256 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.266613 0.001800 NO RMS Displacement 0.068429 0.001200 NO Predicted change in Energy=-7.759090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.177140 0.688122 -1.214453 2 1 0 -1.542355 -0.129056 -1.494410 3 1 0 -2.869936 1.004622 -1.971817 4 6 0 -2.124121 1.283130 -0.044837 5 1 0 -2.794775 2.108356 0.133981 6 6 0 -1.214349 0.988676 1.123023 7 1 0 -0.620890 1.875509 1.336124 8 1 0 -1.843404 0.839474 1.999693 9 6 0 -0.248968 -0.220133 0.993205 10 1 0 0.034392 -0.539443 1.993033 11 1 0 -0.780098 -1.050609 0.540625 12 6 0 1.000203 0.096313 0.207155 13 1 0 0.900425 0.102192 -0.863961 14 6 0 2.167107 0.371345 0.743577 15 1 0 3.027734 0.612526 0.148408 16 1 0 2.328142 0.364481 1.807754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071965 0.000000 3 H 1.074122 1.809866 0.000000 4 C 1.313335 2.105703 2.084960 0.000000 5 H 2.053488 3.037471 2.378711 1.078309 0.000000 6 C 2.545799 2.864938 3.509880 1.509399 2.174772 7 H 3.215159 3.588775 4.093791 2.125481 2.495023 8 H 3.234969 3.638330 4.105354 2.110862 2.448683 9 C 3.068636 2.805241 4.142566 2.617925 3.555455 10 H 4.084820 3.849261 5.151630 3.483370 4.297802 11 H 2.838170 2.360437 3.860539 2.755994 3.768732 12 C 3.530823 3.067689 4.533312 3.351632 4.295990 13 H 3.152390 2.533400 4.032040 3.348650 4.321468 14 C 4.775637 4.361089 5.757274 4.457307 5.292361 15 H 5.380875 4.912689 6.279459 5.198910 6.011599 16 H 5.434707 5.111616 6.458711 4.909038 5.664529 6 7 8 9 10 6 C 0.000000 7 H 1.088154 0.000000 8 H 1.089276 1.734426 0.000000 9 C 1.552428 2.155838 2.162871 0.000000 10 H 2.156715 2.587067 2.329716 1.087156 0.000000 11 H 2.164819 3.036500 2.613793 1.084720 1.741887 12 C 2.557218 2.658581 3.442613 1.509450 2.127519 13 H 3.034176 3.209272 4.033943 2.207728 3.053543 14 C 3.458225 3.222817 4.228613 2.499915 2.634226 15 H 4.368824 4.039586 5.216009 3.484792 3.699969 16 H 3.661655 3.347003 4.202887 2.765277 2.472387 11 12 13 14 15 11 H 0.000000 12 C 2.143852 0.000000 13 H 2.475069 1.075769 0.000000 14 C 3.278590 1.313414 2.064244 0.000000 15 H 4.173659 2.093039 2.410555 1.073813 0.000000 16 H 3.642698 2.096963 3.040598 1.076314 1.817797 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 2.112707 0.972634 0.092498 2 1 0 1.442814 1.536410 0.710971 3 1 0 3.042443 1.461288 -0.132332 4 6 0 1.837156 -0.222152 -0.378039 5 1 0 2.571557 -0.700352 -1.006313 6 6 0 0.589069 -1.048230 -0.182689 7 1 0 0.139743 -1.238127 -1.155378 8 1 0 0.896296 -2.023224 0.193504 9 6 0 -0.509070 -0.477940 0.754803 10 1 0 -1.125685 -1.304045 1.100118 11 1 0 -0.037994 -0.052869 1.634587 12 6 0 -1.392266 0.546243 0.084389 13 1 0 -0.986890 1.538565 -0.006419 14 6 0 -2.589792 0.296953 -0.393986 15 1 0 -3.178312 1.049876 -0.883704 16 1 0 -3.050793 -0.672577 -0.316888 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4766861 1.9102269 1.7148753 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 218.3934965197 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= 9.39D-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 2 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.008602 0.000914 0.001183 Ang= -1.00 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=4723146. 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) = -231.687689599 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 0.000704392 -0.002964448 -0.004501260 2 1 0.001153114 -0.001183703 0.001816280 3 1 -0.000463612 0.000479283 0.001182509 4 6 0.000470169 0.005205894 0.000044228 5 1 0.000044247 -0.000698919 0.000343723 6 6 0.002459420 0.000141840 0.004816007 7 1 -0.000735345 -0.000475536 -0.000937168 8 1 0.000093260 -0.001366443 -0.001348549 9 6 -0.002504982 -0.002501779 0.002713702 10 1 -0.000128022 0.001967358 -0.001235919 11 1 0.000262412 -0.000206943 -0.000340436 12 6 -0.003593419 -0.000009119 -0.005003347 13 1 -0.000596553 0.001583001 0.000223190 14 6 0.005166969 0.000328807 0.003697405 15 1 -0.000817105 -0.000320511 -0.000950610 16 1 -0.001514946 0.000021217 -0.000519757 ------------------------------------------------------------------- Cartesian Forces: Max 0.005205894 RMS 0.002096959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007125192 RMS 0.001780962 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.00D-04 DEPred=-7.76D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 2.4000D+00 1.2007D+00 Trust test= 1.03D+00 RLast= 4.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00294 0.00466 0.01319 0.01458 Eigenvalues --- 0.02673 0.02678 0.02682 0.02931 0.03561 Eigenvalues --- 0.04553 0.05316 0.05504 0.09327 0.10013 Eigenvalues --- 0.12118 0.12988 0.14051 0.15985 0.16000 Eigenvalues --- 0.16009 0.16065 0.16368 0.20630 0.21894 Eigenvalues --- 0.22110 0.27810 0.28468 0.28890 0.36724 Eigenvalues --- 0.36962 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37246 0.37278 0.37635 0.53826 Eigenvalues --- 0.64082 1.52838 RFO step: Lambda=-6.62464170D-04 EMin= 1.82740804D-03 Quartic linear search produced a step of 0.21277. Iteration 1 RMS(Cart)= 0.07211255 RMS(Int)= 0.00236679 Iteration 2 RMS(Cart)= 0.00348289 RMS(Int)= 0.00003828 Iteration 3 RMS(Cart)= 0.00000614 RMS(Int)= 0.00003798 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02572 0.00111 -0.00084 -0.00093 -0.00177 2.02395 R2 2.02980 -0.00039 -0.00005 -0.00103 -0.00109 2.02871 R3 2.48184 0.00294 -0.00178 0.00131 -0.00047 2.48137 R4 2.03771 -0.00051 -0.00015 -0.00148 -0.00162 2.03609 R5 2.85235 -0.00012 0.00147 0.00644 0.00791 2.86027 R6 2.05631 -0.00097 -0.00011 -0.00211 -0.00221 2.05410 R7 2.05843 -0.00095 0.00046 -0.00188 -0.00142 2.05701 R8 2.93366 -0.00287 0.00231 -0.00296 -0.00065 2.93301 R9 2.05443 -0.00175 -0.00025 -0.00518 -0.00543 2.04899 R10 2.04982 0.00017 -0.00001 0.00171 0.00170 2.05153 R11 2.85245 0.00054 0.00025 0.00285 0.00310 2.85555 R12 2.03291 -0.00016 -0.00013 -0.00193 -0.00206 2.03085 R13 2.48199 0.00343 -0.00104 0.00372 0.00269 2.48468 R14 2.02921 -0.00020 0.00002 -0.00047 -0.00045 2.02876 R15 2.03394 -0.00074 -0.00010 -0.00241 -0.00251 2.03143 A1 2.00691 0.00225 0.00095 0.01565 0.01655 2.02346 A2 2.15802 -0.00200 -0.00060 -0.00964 -0.01030 2.14772 A3 2.11821 -0.00024 -0.00032 -0.00584 -0.00621 2.11201 A4 2.05929 0.00313 -0.00160 0.00566 0.00391 2.06320 A5 2.24594 -0.00573 0.00257 -0.00331 -0.00088 2.24506 A6 1.97780 0.00261 -0.00098 -0.00177 -0.00290 1.97490 A7 1.89785 0.00125 -0.00494 -0.00361 -0.00859 1.88927 A8 1.87690 0.00278 -0.00151 -0.00627 -0.00783 1.86907 A9 2.05106 -0.00713 0.00571 0.00004 0.00573 2.05679 A10 1.84312 -0.00022 0.00161 0.01150 0.01311 1.85623 A11 1.88791 0.00240 -0.00105 0.01076 0.00976 1.89768 A12 1.89628 0.00151 -0.00010 -0.01110 -0.01120 1.88508 A13 1.89007 0.00092 0.00070 -0.01157 -0.01088 1.87919 A14 1.90345 0.00124 -0.00081 0.00679 0.00599 1.90944 A15 1.97679 -0.00421 0.00203 0.00251 0.00452 1.98131 A16 1.86134 -0.00004 0.00020 0.00827 0.00850 1.86984 A17 1.90159 0.00178 0.00125 -0.00629 -0.00507 1.89653 A18 1.92671 0.00057 -0.00336 0.00039 -0.00299 1.92371 A19 2.02961 0.00052 0.00101 0.00571 0.00671 2.03632 A20 2.17301 -0.00150 -0.00088 -0.00905 -0.00995 2.16306 A21 2.08049 0.00098 -0.00013 0.00345 0.00331 2.08380 A22 2.13262 -0.00079 -0.00055 -0.00574 -0.00630 2.12632 A23 2.13578 -0.00100 -0.00046 -0.00784 -0.00830 2.12748 A24 2.01476 0.00179 0.00100 0.01361 0.01461 2.02937 D1 3.12334 0.00087 -0.01016 0.02597 0.01584 3.13918 D2 0.00239 0.00019 -0.00212 -0.01115 -0.01331 -0.01091 D3 -0.00728 -0.00002 -0.00302 0.00610 0.00312 -0.00416 D4 -3.12822 -0.00070 0.00502 -0.03101 -0.02603 3.12894 D5 2.08699 -0.00030 0.01589 0.05360 0.06942 2.15641 D6 -2.20832 0.00149 0.01447 0.06202 0.07649 -2.13184 D7 -0.06379 0.00072 0.01713 0.04207 0.05921 -0.00458 D8 -1.03475 -0.00096 0.02361 0.01784 0.04142 -0.99333 D9 0.95313 0.00083 0.02220 0.02625 0.04849 1.00161 D10 3.09766 0.00006 0.02486 0.00631 0.03121 3.12887 D11 -2.75831 -0.00126 -0.00579 0.00390 -0.00187 -2.76018 D12 -0.73921 -0.00015 -0.00559 0.01105 0.00544 -0.73377 D13 1.41370 -0.00144 -0.00912 0.01833 0.00922 1.42292 D14 1.36906 0.00030 -0.00249 -0.00032 -0.00283 1.36623 D15 -2.89503 0.00141 -0.00230 0.00683 0.00448 -2.89055 D16 -0.74212 0.00012 -0.00583 0.01411 0.00826 -0.73385 D17 -0.62368 -0.00146 -0.00379 -0.01370 -0.01746 -0.64114 D18 1.39541 -0.00036 -0.00360 -0.00655 -0.01015 1.38527 D19 -2.73486 -0.00164 -0.00712 0.00074 -0.00637 -2.74123 D20 -1.38324 0.00098 0.02868 0.08241 0.11109 -1.27215 D21 1.74546 0.00066 0.02822 0.09197 0.12020 1.86565 D22 2.79529 0.00131 0.02563 0.09987 0.12550 2.92079 D23 -0.35920 0.00100 0.02517 0.10943 0.13460 -0.22459 D24 0.75682 -0.00001 0.02657 0.09334 0.11991 0.87673 D25 -2.39766 -0.00032 0.02611 0.10290 0.12901 -2.26865 D26 -3.11775 0.00003 -0.00108 -0.01287 -0.01394 -3.13170 D27 0.03077 -0.00015 0.00184 -0.01848 -0.01664 0.01414 D28 0.01060 -0.00029 -0.00154 -0.00304 -0.00459 0.00601 D29 -3.12406 -0.00048 0.00138 -0.00866 -0.00728 -3.13134 Item Value Threshold Converged? Maximum Force 0.007125 0.000450 NO RMS Force 0.001781 0.000300 NO Maximum Displacement 0.313857 0.001800 NO RMS Displacement 0.071484 0.001200 NO Predicted change in Energy=-3.855729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.220178 0.655378 -1.211579 2 1 0 -1.598262 -0.178932 -1.465057 3 1 0 -2.930654 0.955410 -1.958377 4 6 0 -2.138187 1.287075 -0.063348 5 1 0 -2.801190 2.118721 0.108960 6 6 0 -1.220769 1.004946 1.106991 7 1 0 -0.656090 1.908440 1.322315 8 1 0 -1.854116 0.825434 1.973901 9 6 0 -0.230567 -0.183663 0.981827 10 1 0 0.049469 -0.485734 1.984822 11 1 0 -0.736358 -1.027656 0.523108 12 6 0 1.024080 0.155288 0.210870 13 1 0 0.920930 0.268278 -0.852864 14 6 0 2.204908 0.318526 0.765661 15 1 0 3.073297 0.568014 0.185816 16 1 0 2.355653 0.205980 1.824056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071030 0.000000 3 H 1.073547 1.818066 0.000000 4 C 1.313087 2.098925 2.080659 0.000000 5 H 2.054938 3.033773 2.375697 1.077450 0.000000 6 C 2.548878 2.856484 3.510362 1.513587 2.175843 7 H 3.230659 3.607528 4.104248 2.121973 2.473440 8 H 3.210950 3.591747 4.079049 2.108126 2.459176 9 C 3.077917 2.803187 4.151236 2.625734 3.559631 10 H 4.082942 3.835468 5.148480 3.481909 4.292820 11 H 2.836100 2.327233 3.860732 2.768942 3.786125 12 C 3.577522 3.130034 4.581021 3.369877 4.300947 13 H 3.185135 2.630800 4.065588 3.319560 4.266547 14 C 4.858429 4.437079 5.848076 4.526346 5.360315 15 H 5.475511 5.010666 6.387101 5.266754 6.076199 16 H 5.509562 5.157506 6.543202 4.992560 5.761351 6 7 8 9 10 6 C 0.000000 7 H 1.086982 0.000000 8 H 1.088525 1.741475 0.000000 9 C 1.552082 2.161920 2.153694 0.000000 10 H 2.146210 2.582402 2.311475 1.084281 0.000000 11 H 2.169573 3.043984 2.605403 1.085620 1.745798 12 C 2.562089 2.670547 3.441132 1.511093 2.123130 13 H 2.995094 3.147782 4.000239 2.212756 3.062751 14 C 3.510405 3.320090 4.265264 2.496089 2.603671 15 H 4.413443 4.122706 5.248135 3.480542 3.672920 16 H 3.734076 3.495813 4.257738 2.747673 2.413047 11 12 13 14 15 11 H 0.000000 12 C 2.143827 0.000000 13 H 2.513832 1.074680 0.000000 14 C 3.243776 1.314835 2.066578 0.000000 15 H 4.144080 2.090517 2.408605 1.073575 0.000000 16 H 3.574193 2.092373 3.037797 1.074985 1.824805 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 2.147802 0.962096 0.116916 2 1 0 1.481126 1.511301 0.750179 3 1 0 3.087890 1.434290 -0.097018 4 6 0 1.855857 -0.218725 -0.377683 5 1 0 2.584176 -0.701016 -1.008432 6 6 0 0.601851 -1.042709 -0.179020 7 1 0 0.179461 -1.260756 -1.156553 8 1 0 0.910182 -1.998129 0.241682 9 6 0 -0.514277 -0.457373 0.726849 10 1 0 -1.125435 -1.283913 1.071789 11 1 0 -0.065170 -0.003476 1.604831 12 6 0 -1.403371 0.539569 0.020434 13 1 0 -0.976062 1.503007 -0.189642 14 6 0 -2.641735 0.289547 -0.343895 15 1 0 -3.240867 1.020842 -0.852631 16 1 0 -3.112059 -0.656579 -0.145821 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7488938 1.8636599 1.6776190 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 217.8851598083 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= 9.35D-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 2 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.005110 -0.000285 0.000093 Ang= 0.59 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=4723115. 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) = -231.688113536 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 0.000466669 -0.002165078 -0.002348258 2 1 0.001102742 -0.001483387 0.000021744 3 1 0.000273925 -0.000118397 -0.000110999 4 6 0.000898130 0.002955944 0.002286091 5 1 0.000086498 0.000165145 0.000014808 6 6 0.000127167 -0.000225638 0.001132728 7 1 0.000207651 -0.000874190 0.000626539 8 1 0.000130845 0.000323501 -0.000369995 9 6 -0.001787409 -0.000051905 -0.000448859 10 1 0.000390077 -0.000181570 -0.000018336 11 1 -0.000003047 0.000288298 0.000452338 12 6 -0.002891191 -0.000103913 -0.001690775 13 1 -0.001211277 0.001253392 -0.000426030 14 6 0.002235916 0.000083914 0.000812538 15 1 -0.000085651 0.000077164 0.000129467 16 1 0.000058954 0.000056719 -0.000063002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955944 RMS 0.001076063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009178992 RMS 0.001995361 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= -4.24D-04 DEPred=-3.86D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 2.4000D+00 1.0179D+00 Trust test= 1.10D+00 RLast= 3.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00292 0.00438 0.01332 0.01516 Eigenvalues --- 0.02660 0.02679 0.02710 0.02947 0.03563 Eigenvalues --- 0.04960 0.05363 0.05436 0.09358 0.10080 Eigenvalues --- 0.12971 0.13096 0.13887 0.15987 0.16002 Eigenvalues --- 0.16011 0.16095 0.16328 0.20726 0.22080 Eigenvalues --- 0.22166 0.27657 0.28493 0.28859 0.36718 Eigenvalues --- 0.36923 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37240 0.37252 0.37303 0.37700 0.53934 Eigenvalues --- 0.64204 1.27415 RFO step: Lambda=-3.45289014D-04 EMin= 1.68469727D-03 Quartic linear search produced a step of 0.22013. Iteration 1 RMS(Cart)= 0.04147080 RMS(Int)= 0.00098583 Iteration 2 RMS(Cart)= 0.00135452 RMS(Int)= 0.00000761 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02395 0.00179 -0.00039 0.00010 -0.00029 2.02366 R2 2.02871 -0.00014 -0.00024 -0.00024 -0.00048 2.02823 R3 2.48137 0.00383 -0.00010 0.00252 0.00241 2.48379 R4 2.03609 0.00008 -0.00036 0.00035 0.00000 2.03608 R5 2.86027 -0.00173 0.00174 0.00097 0.00271 2.86297 R6 2.05410 -0.00049 -0.00049 -0.00043 -0.00092 2.05318 R7 2.05701 -0.00042 -0.00031 0.00008 -0.00024 2.05678 R8 2.93301 -0.00309 -0.00014 -0.00349 -0.00363 2.92938 R9 2.04899 0.00013 -0.00120 0.00048 -0.00071 2.04828 R10 2.05153 -0.00041 0.00037 0.00069 0.00106 2.05259 R11 2.85555 -0.00063 0.00068 -0.00234 -0.00166 2.85389 R12 2.03085 0.00067 -0.00045 0.00007 -0.00039 2.03047 R13 2.48468 0.00238 0.00059 0.00097 0.00156 2.48624 R14 2.02876 -0.00012 -0.00010 -0.00018 -0.00028 2.02849 R15 2.03143 -0.00006 -0.00055 -0.00047 -0.00102 2.03041 A1 2.02346 0.00012 0.00364 0.00056 0.00419 2.02765 A2 2.14772 -0.00073 -0.00227 -0.00038 -0.00266 2.14506 A3 2.11201 0.00061 -0.00137 -0.00016 -0.00154 2.11047 A4 2.06320 0.00295 0.00086 0.00255 0.00338 2.06659 A5 2.24506 -0.00577 -0.00019 0.00115 0.00092 2.24598 A6 1.97490 0.00282 -0.00064 -0.00362 -0.00429 1.97061 A7 1.88927 0.00305 -0.00189 0.00732 0.00542 1.89469 A8 1.86907 0.00318 -0.00172 -0.00184 -0.00357 1.86550 A9 2.05679 -0.00918 0.00126 -0.00187 -0.00062 2.05617 A10 1.85623 -0.00123 0.00288 -0.00322 -0.00033 1.85590 A11 1.89768 0.00177 0.00215 -0.00202 0.00013 1.89780 A12 1.88508 0.00301 -0.00246 0.00133 -0.00114 1.88394 A13 1.87919 0.00235 -0.00240 0.00291 0.00052 1.87970 A14 1.90944 0.00095 0.00132 -0.00136 -0.00005 1.90939 A15 1.98131 -0.00555 0.00099 0.00078 0.00177 1.98308 A16 1.86984 -0.00079 0.00187 -0.00057 0.00130 1.87115 A17 1.89653 0.00196 -0.00112 -0.00357 -0.00468 1.89184 A18 1.92371 0.00133 -0.00066 0.00173 0.00107 1.92478 A19 2.03632 -0.00134 0.00148 -0.00489 -0.00342 2.03290 A20 2.16306 0.00084 -0.00219 0.00305 0.00085 2.16391 A21 2.08380 0.00050 0.00073 0.00180 0.00252 2.08632 A22 2.12632 0.00003 -0.00139 -0.00002 -0.00141 2.12491 A23 2.12748 0.00006 -0.00183 -0.00060 -0.00244 2.12504 A24 2.02937 -0.00009 0.00322 0.00065 0.00386 2.03323 D1 3.13918 0.00013 0.00349 -0.00818 -0.00469 3.13449 D2 -0.01091 0.00018 -0.00293 0.00344 0.00051 -0.01040 D3 -0.00416 0.00011 0.00069 -0.00161 -0.00092 -0.00508 D4 3.12894 0.00016 -0.00573 0.01001 0.00428 3.13322 D5 2.15641 -0.00105 0.01528 0.01806 0.03334 2.18975 D6 -2.13184 0.00060 0.01684 0.01697 0.03380 -2.09803 D7 -0.00458 0.00083 0.01303 0.01594 0.02898 0.02439 D8 -0.99333 -0.00100 0.00912 0.02922 0.03834 -0.95499 D9 1.00161 0.00065 0.01067 0.02813 0.03880 1.04041 D10 3.12887 0.00088 0.00687 0.02710 0.03397 -3.12035 D11 -2.76018 -0.00118 -0.00041 -0.01895 -0.01936 -2.77954 D12 -0.73377 -0.00032 0.00120 -0.01875 -0.01756 -0.75133 D13 1.42292 -0.00181 0.00203 -0.01697 -0.01494 1.40798 D14 1.36623 0.00010 -0.00062 -0.02576 -0.02639 1.33984 D15 -2.89055 0.00096 0.00099 -0.02556 -0.02458 -2.91513 D16 -0.73385 -0.00053 0.00182 -0.02378 -0.02197 -0.75582 D17 -0.64114 -0.00095 -0.00384 -0.02163 -0.02547 -0.66661 D18 1.38527 -0.00009 -0.00223 -0.02143 -0.02367 1.36160 D19 -2.74123 -0.00158 -0.00140 -0.01965 -0.02105 -2.76227 D20 -1.27215 0.00154 0.02446 0.06369 0.08814 -1.18401 D21 1.86565 0.00105 0.02646 0.05389 0.08036 1.94601 D22 2.92079 0.00075 0.02763 0.06199 0.08961 3.01040 D23 -0.22459 0.00026 0.02963 0.05219 0.08183 -0.14277 D24 0.87673 -0.00021 0.02640 0.06379 0.09018 0.96691 D25 -2.26865 -0.00070 0.02840 0.05399 0.08239 -2.18626 D26 -3.13170 0.00035 -0.00307 0.00706 0.00399 -3.12770 D27 0.01414 0.00022 -0.00366 -0.00011 -0.00377 0.01037 D28 0.00601 -0.00016 -0.00101 -0.00301 -0.00403 0.00198 D29 -3.13134 -0.00028 -0.00160 -0.01018 -0.01179 3.14005 Item Value Threshold Converged? Maximum Force 0.009179 0.000450 NO RMS Force 0.001995 0.000300 NO Maximum Displacement 0.199327 0.001800 NO RMS Displacement 0.041432 0.001200 NO Predicted change in Energy=-1.959963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222796 0.635353 -1.213946 2 1 0 -1.605781 -0.207622 -1.449443 3 1 0 -2.924217 0.934422 -1.969274 4 6 0 -2.141654 1.283056 -0.073134 5 1 0 -2.793615 2.126143 0.085120 6 6 0 -1.232846 1.010484 1.107993 7 1 0 -0.684484 1.919460 1.339363 8 1 0 -1.876491 0.815072 1.963651 9 6 0 -0.225881 -0.162185 0.990229 10 1 0 0.062696 -0.450826 1.994349 11 1 0 -0.719864 -1.018009 0.539299 12 6 0 1.023442 0.188263 0.217490 13 1 0 0.900314 0.373758 -0.833667 14 6 0 2.218961 0.286842 0.757842 15 1 0 3.081676 0.550791 0.176204 16 1 0 2.382503 0.110504 1.805025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070875 0.000000 3 H 1.073291 1.820099 0.000000 4 C 1.314364 2.098453 2.080696 0.000000 5 H 2.058121 3.035176 2.378611 1.077448 0.000000 6 C 2.551886 2.857157 3.512278 1.515021 2.174158 7 H 3.245723 3.626390 4.115068 2.126853 2.462575 8 H 3.201460 3.573290 4.071839 2.106612 2.467571 9 C 3.079306 2.803246 4.152376 2.624814 3.556533 10 H 4.086125 3.834406 5.152754 3.484249 4.294699 11 H 2.840120 2.323074 3.868346 2.773348 3.793734 12 C 3.575886 3.138185 4.574134 3.361676 4.282853 13 H 3.157033 2.645315 4.028769 3.264782 4.190482 14 C 4.872229 4.443563 5.857372 4.549497 5.381589 15 H 5.484258 5.018981 6.389131 5.280299 6.083509 16 H 5.531585 5.157439 6.563951 5.036899 5.814901 6 7 8 9 10 6 C 0.000000 7 H 1.086494 0.000000 8 H 1.088400 1.740772 0.000000 9 C 1.550161 2.159967 2.151068 0.000000 10 H 2.144641 2.570125 2.316007 1.083904 0.000000 11 H 2.168260 3.044680 2.593598 1.086183 1.746788 12 C 2.561226 2.678181 3.442612 1.510214 2.118655 13 H 2.953952 3.102071 3.966156 2.209557 3.062550 14 C 3.544183 3.381361 4.301828 2.496573 2.592794 15 H 4.437865 4.172548 5.277142 3.480072 3.663759 16 H 3.790325 3.591041 4.319793 2.746255 2.394251 11 12 13 14 15 11 H 0.000000 12 C 2.144241 0.000000 13 H 2.539099 1.074476 0.000000 14 C 3.222901 1.315661 2.068644 0.000000 15 H 4.128520 2.090324 2.410295 1.073429 0.000000 16 H 3.535574 2.091258 3.037908 1.074445 1.826405 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 2.146021 0.968466 0.140570 2 1 0 1.476702 1.497531 0.787775 3 1 0 3.079380 1.453096 -0.073741 4 6 0 1.861103 -0.206536 -0.374935 5 1 0 2.585622 -0.671259 -1.023009 6 6 0 0.614722 -1.046720 -0.185426 7 1 0 0.204019 -1.281589 -1.163500 8 1 0 0.934042 -1.992779 0.247727 9 6 0 -0.516661 -0.471680 0.704687 10 1 0 -1.132725 -1.301421 1.031555 11 1 0 -0.083369 -0.023250 1.594048 12 6 0 -1.399242 0.525596 -0.007519 13 1 0 -0.944209 1.460675 -0.277835 14 6 0 -2.659203 0.304519 -0.315072 15 1 0 -3.250621 1.035036 -0.833548 16 1 0 -3.149288 -0.617903 -0.063304 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7948415 1.8566575 1.6678811 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 217.7946219945 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= 9.35D-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 2 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004155 0.000385 -0.000764 Ang= -0.49 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=4723073. 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) = -231.688415488 A.U. after 11 cycles NFock= 11 Conv=0.21D-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 0.000848034 -0.000950997 -0.000275936 2 1 0.000916087 -0.001629293 -0.000270215 3 1 0.000117829 -0.000445191 -0.000261717 4 6 0.002118985 0.003396140 0.001557213 5 1 -0.000373677 -0.000138626 -0.000394817 6 6 -0.000768784 -0.001043671 0.000784109 7 1 0.000064339 -0.000373093 0.000105215 8 1 0.000198801 0.000401199 0.000024817 9 6 -0.001283617 -0.000798001 -0.000169142 10 1 -0.000042483 -0.000716443 0.000363282 11 1 0.000182826 0.000462787 0.000437148 12 6 -0.002411589 0.000954084 -0.001604358 13 1 -0.000794995 0.000775108 -0.000685095 14 6 0.000545980 0.000450115 -0.000061804 15 1 0.000154947 -0.000155261 0.000288519 16 1 0.000527317 -0.000188858 0.000162783 ------------------------------------------------------------------- Cartesian Forces: Max 0.003396140 RMS 0.000939175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009024208 RMS 0.001993637 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -3.02D-04 DEPred=-1.96D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 2.4000D+00 7.0912D-01 Trust test= 1.54D+00 RLast= 2.36D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00288 0.00387 0.01400 0.01589 Eigenvalues --- 0.02652 0.02682 0.02804 0.03009 0.03577 Eigenvalues --- 0.05053 0.05205 0.05472 0.09344 0.10091 Eigenvalues --- 0.12312 0.12980 0.13951 0.15995 0.16004 Eigenvalues --- 0.16014 0.16085 0.16738 0.20599 0.22077 Eigenvalues --- 0.22435 0.27222 0.28479 0.29064 0.36335 Eigenvalues --- 0.36951 0.37214 0.37230 0.37230 0.37233 Eigenvalues --- 0.37243 0.37246 0.37311 0.37886 0.53935 Eigenvalues --- 0.67005 0.74561 RFO step: Lambda=-5.82788285D-04 EMin= 1.50063174D-03 Quartic linear search produced a step of 1.38709. Iteration 1 RMS(Cart)= 0.08498076 RMS(Int)= 0.00349540 Iteration 2 RMS(Cart)= 0.00523922 RMS(Int)= 0.00002070 Iteration 3 RMS(Cart)= 0.00001154 RMS(Int)= 0.00001837 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02366 0.00187 -0.00041 0.00023 -0.00017 2.02349 R2 2.02823 -0.00002 -0.00067 -0.00057 -0.00124 2.02698 R3 2.48379 0.00208 0.00335 0.00004 0.00339 2.48718 R4 2.03608 0.00006 0.00000 -0.00077 -0.00077 2.03531 R5 2.86297 -0.00241 0.00376 0.00187 0.00563 2.86860 R6 2.05318 -0.00026 -0.00128 -0.00172 -0.00300 2.05018 R7 2.05678 -0.00017 -0.00033 -0.00034 -0.00066 2.05612 R8 2.92938 -0.00252 -0.00503 -0.00420 -0.00923 2.92015 R9 2.04828 0.00052 -0.00099 -0.00037 -0.00136 2.04692 R10 2.05259 -0.00063 0.00147 -0.00026 0.00121 2.05380 R11 2.85389 -0.00024 -0.00230 0.00229 -0.00001 2.85388 R12 2.03047 0.00090 -0.00054 0.00020 -0.00033 2.03013 R13 2.48624 0.00128 0.00216 0.00093 0.00309 2.48933 R14 2.02849 -0.00007 -0.00038 -0.00053 -0.00091 2.02758 R15 2.03041 0.00027 -0.00141 -0.00061 -0.00202 2.02839 A1 2.02765 -0.00032 0.00582 0.00626 0.01206 2.03972 A2 2.14506 -0.00041 -0.00369 -0.00408 -0.00778 2.13728 A3 2.11047 0.00073 -0.00213 -0.00216 -0.00430 2.10617 A4 2.06659 0.00251 0.00469 0.00239 0.00703 2.07361 A5 2.24598 -0.00609 0.00128 -0.00962 -0.00840 2.23759 A6 1.97061 0.00358 -0.00595 0.00715 0.00114 1.97175 A7 1.89469 0.00243 0.00752 -0.00447 0.00305 1.89774 A8 1.86550 0.00340 -0.00495 0.00449 -0.00048 1.86503 A9 2.05617 -0.00902 -0.00086 -0.00946 -0.01034 2.04583 A10 1.85590 -0.00121 -0.00045 0.00435 0.00389 1.85980 A11 1.89780 0.00217 0.00017 0.00306 0.00322 1.90102 A12 1.88394 0.00283 -0.00158 0.00347 0.00185 1.88579 A13 1.87970 0.00232 0.00072 0.00429 0.00501 1.88471 A14 1.90939 0.00129 -0.00007 0.00013 0.00005 1.90944 A15 1.98308 -0.00620 0.00246 -0.00675 -0.00430 1.97877 A16 1.87115 -0.00102 0.00181 0.00090 0.00270 1.87384 A17 1.89184 0.00256 -0.00649 0.00539 -0.00109 1.89075 A18 1.92478 0.00134 0.00148 -0.00329 -0.00182 1.92296 A19 2.03290 -0.00101 -0.00474 0.00070 -0.00408 2.02882 A20 2.16391 0.00082 0.00118 -0.00165 -0.00051 2.16340 A21 2.08632 0.00019 0.00350 0.00119 0.00465 2.09097 A22 2.12491 0.00014 -0.00196 -0.00280 -0.00478 2.12013 A23 2.12504 0.00039 -0.00339 -0.00224 -0.00564 2.11940 A24 2.03323 -0.00054 0.00535 0.00509 0.01043 2.04365 D1 3.13449 0.00032 -0.00651 0.01625 0.00976 -3.13894 D2 -0.01040 0.00013 0.00071 -0.01259 -0.01190 -0.02230 D3 -0.00508 0.00002 -0.00127 0.00234 0.00108 -0.00400 D4 3.13322 -0.00017 0.00594 -0.02650 -0.02057 3.11265 D5 2.18975 -0.00093 0.04625 0.02242 0.06866 2.25841 D6 -2.09803 0.00057 0.04689 0.02757 0.07443 -2.02360 D7 0.02439 0.00089 0.04019 0.02932 0.06951 0.09391 D8 -0.95499 -0.00111 0.05318 -0.00513 0.04807 -0.90692 D9 1.04041 0.00039 0.05382 0.00003 0.05384 1.09425 D10 -3.12035 0.00071 0.04713 0.00178 0.04892 -3.07143 D11 -2.77954 -0.00124 -0.02686 -0.03561 -0.06248 -2.84202 D12 -0.75133 -0.00049 -0.02435 -0.03213 -0.05648 -0.80781 D13 1.40798 -0.00220 -0.02072 -0.04115 -0.06187 1.34611 D14 1.33984 0.00047 -0.03660 -0.02492 -0.06152 1.27832 D15 -2.91513 0.00122 -0.03410 -0.02143 -0.05553 -2.97066 D16 -0.75582 -0.00049 -0.03047 -0.03046 -0.06092 -0.81674 D17 -0.66661 -0.00071 -0.03533 -0.03342 -0.06876 -0.73537 D18 1.36160 0.00004 -0.03283 -0.02993 -0.06276 1.29884 D19 -2.76227 -0.00167 -0.02920 -0.03896 -0.06815 -2.83043 D20 -1.18401 0.00127 0.12226 0.02784 0.15010 -1.03391 D21 1.94601 0.00106 0.11146 0.05250 0.16395 2.10996 D22 3.01040 0.00049 0.12430 0.02296 0.14726 -3.12552 D23 -0.14277 0.00028 0.11350 0.04762 0.16111 0.01834 D24 0.96691 -0.00053 0.12509 0.02057 0.14567 1.11258 D25 -2.18626 -0.00074 0.11429 0.04523 0.15952 -2.02674 D26 -3.12770 0.00001 0.00554 -0.02751 -0.02198 3.13350 D27 0.01037 0.00032 -0.00523 -0.00959 -0.01483 -0.00446 D28 0.00198 -0.00022 -0.00559 -0.00214 -0.00772 -0.00574 D29 3.14005 0.00010 -0.01635 0.01577 -0.00057 3.13948 Item Value Threshold Converged? Maximum Force 0.009024 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.354939 0.001800 NO RMS Displacement 0.085168 0.001200 NO Predicted change in Energy=-4.848865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184038 0.603601 -1.215986 2 1 0 -1.567118 -0.252105 -1.399710 3 1 0 -2.865027 0.886476 -1.994946 4 6 0 -2.129758 1.285149 -0.091347 5 1 0 -2.779245 2.135404 0.032139 6 6 0 -1.264197 1.018889 1.126943 7 1 0 -0.752613 1.936367 1.398130 8 1 0 -1.938609 0.785501 1.948254 9 6 0 -0.226307 -0.121046 1.021048 10 1 0 0.082940 -0.386124 2.024736 11 1 0 -0.696612 -0.998111 0.584287 12 6 0 1.002768 0.259233 0.230169 13 1 0 0.838082 0.561583 -0.787468 14 6 0 2.226950 0.234919 0.716025 15 1 0 3.073514 0.506712 0.115464 16 1 0 2.421235 -0.060943 1.729364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070783 0.000000 3 H 1.072634 1.826264 0.000000 4 C 1.316157 2.095598 2.079243 0.000000 5 H 2.063616 3.036387 2.382489 1.077040 0.000000 6 C 2.551057 2.844498 3.510895 1.517999 2.177286 7 H 3.264789 3.644275 4.132497 2.130529 2.452098 8 H 3.178952 3.524698 4.051823 2.108591 2.490061 9 C 3.059762 2.770383 4.132089 2.614944 3.547816 10 H 4.076889 3.803615 5.144693 3.488122 4.303562 11 H 2.831767 2.291408 3.860847 2.779149 3.802782 12 C 3.516488 3.085820 4.506041 3.311886 4.226447 13 H 3.052639 2.611880 3.908526 3.133082 4.029109 14 C 4.829639 4.371325 5.805353 4.553651 5.398290 15 H 5.424390 4.940347 6.313821 5.265242 6.075720 16 H 5.506836 5.072929 6.535492 5.083157 5.894871 6 7 8 9 10 6 C 0.000000 7 H 1.084909 0.000000 8 H 1.088050 1.741757 0.000000 9 C 1.545277 2.156882 2.147910 0.000000 10 H 2.143565 2.546517 2.337780 1.083185 0.000000 11 H 2.164468 3.045758 2.565977 1.086825 1.748463 12 C 2.553510 2.694118 3.446807 1.510208 2.117319 13 H 2.879874 3.032686 3.904399 2.206725 3.062169 14 C 3.601607 3.498284 4.378746 2.497644 2.587508 15 H 4.483431 4.281168 5.343990 3.478934 3.658689 16 H 3.887333 3.764608 4.446642 2.741314 2.379203 11 12 13 14 15 11 H 0.000000 12 C 2.143410 0.000000 13 H 2.582566 1.074301 0.000000 14 C 3.175678 1.317296 2.072717 0.000000 15 H 4.086336 2.088635 2.411526 1.072947 0.000000 16 H 3.451152 2.088576 3.037821 1.073377 1.830949 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 2.096664 0.998077 0.189886 2 1 0 1.404965 1.463111 0.862101 3 1 0 3.011505 1.523341 -0.004295 4 6 0 1.857675 -0.165993 -0.375883 5 1 0 2.595999 -0.581054 -1.041178 6 6 0 0.648106 -1.065733 -0.197749 7 1 0 0.266456 -1.334402 -1.177130 8 1 0 1.004370 -1.986514 0.259515 9 6 0 -0.515707 -0.523347 0.662041 10 1 0 -1.141499 -1.361107 0.944590 11 1 0 -0.118184 -0.092305 1.577119 12 6 0 -1.373625 0.488016 -0.060349 13 1 0 -0.872573 1.370419 -0.413102 14 6 0 -2.666264 0.341968 -0.267774 15 1 0 -3.239476 1.090325 -0.780224 16 1 0 -3.192666 -0.529743 0.071575 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7073251 1.8817497 1.6755771 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 218.1373520152 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= 9.24D-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 2 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.012547 0.001810 -0.004016 Ang= -1.52 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=4723173. 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) = -231.689014468 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 0.000502161 0.001029799 0.002997839 2 1 0.000360656 -0.001485962 -0.001384100 3 1 0.000491983 -0.000850835 -0.001224348 4 6 0.002161469 0.001381218 0.002090847 5 1 -0.000361537 0.000079541 -0.001054872 6 6 -0.002480888 -0.001291933 -0.001031938 7 1 0.000482201 0.000495732 0.000284469 8 1 0.000063964 0.000761071 0.000481850 9 6 -0.000032887 -0.000276058 -0.000718333 10 1 -0.000329278 -0.001359709 0.000893301 11 1 0.000303054 0.000627522 0.000546939 12 6 -0.000403243 -0.000320920 -0.000684615 13 1 -0.000321755 0.000622015 -0.000678933 14 6 -0.002894925 0.000567945 -0.002082530 15 1 0.000851027 0.000216152 0.000959319 16 1 0.001607997 -0.000195579 0.000605107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002997839 RMS 0.001145858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006577284 RMS 0.001573613 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.99D-04 DEPred=-4.85D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-01 DXNew= 2.4000D+00 1.3535D+00 Trust test= 1.24D+00 RLast= 4.51D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00285 0.00386 0.01418 0.01598 Eigenvalues --- 0.02663 0.02681 0.02895 0.03014 0.03647 Eigenvalues --- 0.05032 0.05138 0.05510 0.09313 0.09996 Eigenvalues --- 0.12852 0.13204 0.13838 0.15994 0.16004 Eigenvalues --- 0.16013 0.16080 0.17106 0.20410 0.22082 Eigenvalues --- 0.22438 0.26456 0.28478 0.29425 0.35457 Eigenvalues --- 0.36974 0.37216 0.37230 0.37230 0.37236 Eigenvalues --- 0.37241 0.37289 0.37327 0.37944 0.46562 Eigenvalues --- 0.54037 0.68390 RFO step: Lambda=-4.97408656D-04 EMin= 1.61096232D-03 Quartic linear search produced a step of 0.49644. Iteration 1 RMS(Cart)= 0.05956694 RMS(Int)= 0.00131345 Iteration 2 RMS(Cart)= 0.00172350 RMS(Int)= 0.00002930 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00002928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02349 0.00163 -0.00009 0.00197 0.00188 2.02537 R2 2.02698 0.00035 -0.00062 0.00079 0.00017 2.02716 R3 2.48718 0.00029 0.00168 0.00076 0.00244 2.48962 R4 2.03531 0.00016 -0.00038 0.00018 -0.00021 2.03511 R5 2.86860 -0.00292 0.00279 -0.00478 -0.00199 2.86661 R6 2.05018 0.00072 -0.00149 0.00206 0.00058 2.05076 R7 2.05612 0.00016 -0.00033 0.00032 -0.00001 2.05610 R8 2.92015 -0.00065 -0.00458 -0.00100 -0.00559 2.91457 R9 2.04692 0.00107 -0.00067 0.00149 0.00081 2.04774 R10 2.05380 -0.00086 0.00060 -0.00065 -0.00005 2.05375 R11 2.85388 0.00026 -0.00001 0.00125 0.00124 2.85512 R12 2.03013 0.00087 -0.00016 0.00079 0.00062 2.03076 R13 2.48933 -0.00061 0.00153 -0.00071 0.00082 2.49015 R14 2.02758 0.00019 -0.00045 0.00052 0.00007 2.02764 R15 2.02839 0.00092 -0.00100 0.00173 0.00073 2.02911 A1 2.03972 -0.00186 0.00599 -0.00885 -0.00287 2.03684 A2 2.13728 0.00069 -0.00386 0.00461 0.00073 2.13802 A3 2.10617 0.00117 -0.00214 0.00430 0.00216 2.10832 A4 2.07361 0.00099 0.00349 -0.00111 0.00235 2.07596 A5 2.23759 -0.00421 -0.00417 -0.00544 -0.00964 2.22795 A6 1.97175 0.00322 0.00057 0.00684 0.00737 1.97912 A7 1.89774 0.00173 0.00152 0.00093 0.00240 1.90015 A8 1.86503 0.00250 -0.00024 0.00562 0.00542 1.87045 A9 2.04583 -0.00658 -0.00513 -0.01056 -0.01570 2.03013 A10 1.85980 -0.00107 0.00193 -0.00238 -0.00047 1.85933 A11 1.90102 0.00145 0.00160 -0.00070 0.00086 1.90188 A12 1.88579 0.00235 0.00092 0.00781 0.00874 1.89452 A13 1.88471 0.00170 0.00249 0.00304 0.00554 1.89025 A14 1.90944 0.00116 0.00002 0.00174 0.00173 1.91117 A15 1.97877 -0.00497 -0.00214 -0.00767 -0.00981 1.96896 A16 1.87384 -0.00107 0.00134 -0.00427 -0.00294 1.87090 A17 1.89075 0.00236 -0.00054 0.00734 0.00682 1.89757 A18 1.92296 0.00100 -0.00090 0.00005 -0.00087 1.92209 A19 2.02882 -0.00077 -0.00203 -0.00269 -0.00481 2.02401 A20 2.16340 0.00123 -0.00025 0.00420 0.00385 2.16724 A21 2.09097 -0.00046 0.00231 -0.00145 0.00076 2.09173 A22 2.12013 0.00067 -0.00237 0.00293 0.00049 2.12061 A23 2.11940 0.00115 -0.00280 0.00508 0.00221 2.12161 A24 2.04365 -0.00181 0.00518 -0.00794 -0.00283 2.04082 D1 -3.13894 -0.00004 0.00484 -0.00784 -0.00299 3.14126 D2 -0.02230 0.00017 -0.00591 0.00795 0.00204 -0.02026 D3 -0.00400 0.00018 0.00053 0.00307 0.00362 -0.00038 D4 3.11265 0.00039 -0.01021 0.01887 0.00864 3.12129 D5 2.25841 -0.00083 0.03409 0.02505 0.05913 2.31755 D6 -2.02360 0.00006 0.03695 0.02562 0.06257 -1.96103 D7 0.09391 0.00072 0.03451 0.03320 0.06770 0.16160 D8 -0.90692 -0.00065 0.02386 0.04000 0.06388 -0.84304 D9 1.09425 0.00024 0.02673 0.04057 0.06731 1.16156 D10 -3.07143 0.00089 0.02429 0.04815 0.07244 -2.99899 D11 -2.84202 -0.00082 -0.03102 -0.02578 -0.05678 -2.89880 D12 -0.80781 -0.00052 -0.02804 -0.02823 -0.05625 -0.86406 D13 1.34611 -0.00186 -0.03072 -0.03229 -0.06298 1.28313 D14 1.27832 0.00059 -0.03054 -0.01843 -0.04898 1.22934 D15 -2.97066 0.00090 -0.02756 -0.02088 -0.04845 -3.01911 D16 -0.81674 -0.00044 -0.03024 -0.02494 -0.05518 -0.87191 D17 -0.73537 -0.00017 -0.03413 -0.01942 -0.05358 -0.78895 D18 1.29884 0.00014 -0.03116 -0.02188 -0.05305 1.24579 D19 -2.83043 -0.00120 -0.03383 -0.02593 -0.05978 -2.89020 D20 -1.03391 0.00091 0.07452 0.01036 0.08485 -0.94905 D21 2.10996 0.00045 0.08139 -0.02059 0.06079 2.17075 D22 -3.12552 0.00027 0.07311 0.00631 0.07941 -3.04611 D23 0.01834 -0.00019 0.07998 -0.02464 0.05535 0.07370 D24 1.11258 -0.00039 0.07232 0.00715 0.07947 1.19205 D25 -2.02674 -0.00086 0.07919 -0.02380 0.05541 -1.97133 D26 3.13350 0.00059 -0.01091 0.03311 0.02221 -3.12747 D27 -0.00446 0.00038 -0.00736 0.00731 -0.00004 -0.00450 D28 -0.00574 0.00011 -0.00383 0.00112 -0.00272 -0.00846 D29 3.13948 -0.00010 -0.00028 -0.02467 -0.02497 3.11451 Item Value Threshold Converged? Maximum Force 0.006577 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.171235 0.001800 NO RMS Displacement 0.059331 0.001200 NO Predicted change in Energy=-3.326772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140480 0.583400 -1.207576 2 1 0 -1.553732 -0.302599 -1.347015 3 1 0 -2.774414 0.874927 -2.022364 4 6 0 -2.098987 1.292540 -0.098038 5 1 0 -2.712971 2.173807 -0.019475 6 6 0 -1.284348 1.012711 1.150636 7 1 0 -0.787493 1.927288 1.457841 8 1 0 -1.986665 0.760883 1.942577 9 6 0 -0.237934 -0.115469 1.045825 10 1 0 0.086528 -0.372786 2.047190 11 1 0 -0.701334 -1.001774 0.620555 12 6 0 0.971143 0.280818 0.231085 13 1 0 0.771659 0.647501 -0.759158 14 6 0 2.211795 0.222644 0.671325 15 1 0 3.038751 0.527418 0.059324 16 1 0 2.440447 -0.115801 1.664369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071780 0.000000 3 H 1.072726 1.825577 0.000000 4 C 1.317450 2.098027 2.081738 0.000000 5 H 2.066089 3.039538 2.387976 1.076932 0.000000 6 C 2.545276 2.835642 3.508163 1.516947 2.181346 7 H 3.277354 3.664251 4.143325 2.131591 2.439406 8 H 3.158895 3.484227 4.044046 2.111725 2.524584 9 C 3.030827 2.737156 4.102243 2.598928 3.535740 10 H 4.057999 3.770412 5.128650 3.485942 4.312011 11 H 2.815312 2.255384 3.847686 2.780951 3.813219 12 C 3.441438 3.034100 4.411371 3.249246 4.149565 13 H 2.947157 2.579865 3.771212 3.015587 3.875486 14 C 4.754231 4.304505 5.704710 4.507709 5.342057 15 H 5.332223 4.874178 6.184422 5.196780 5.983236 16 H 5.451774 5.005676 6.462841 5.069118 5.885181 6 7 8 9 10 6 C 0.000000 7 H 1.085215 0.000000 8 H 1.088043 1.741690 0.000000 9 C 1.542321 2.155139 2.151794 0.000000 10 H 2.145393 2.530136 2.365223 1.083615 0.000000 11 H 2.163109 3.047602 2.550839 1.086799 1.746895 12 C 2.543320 2.703441 3.450840 1.510865 2.123201 13 H 2.829815 2.997314 3.862716 2.204396 3.063655 14 C 3.616208 3.538382 4.419599 2.501149 2.600828 15 H 4.485048 4.307624 5.371774 3.481832 3.671186 16 H 3.925755 3.825762 4.521647 2.748877 2.398651 11 12 13 14 15 11 H 0.000000 12 C 2.143341 0.000000 13 H 2.606420 1.074630 0.000000 14 C 3.160396 1.317731 2.073832 0.000000 15 H 4.079418 2.089334 2.413305 1.072981 0.000000 16 H 3.427140 2.090566 3.039896 1.073761 1.829718 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 2.042540 1.013833 0.223477 2 1 0 1.356813 1.415333 0.942704 3 1 0 2.921772 1.593651 0.019754 4 6 0 1.833608 -0.133007 -0.390348 5 1 0 2.560930 -0.482513 -1.103530 6 6 0 0.666245 -1.083877 -0.205310 7 1 0 0.291504 -1.373751 -1.181646 8 1 0 1.058251 -1.987616 0.256670 9 6 0 -0.508676 -0.566035 0.649182 10 1 0 -1.141866 -1.407970 0.903028 11 1 0 -0.127149 -0.158344 1.581575 12 6 0 -1.343017 0.469355 -0.068142 13 1 0 -0.809216 1.317863 -0.455339 14 6 0 -2.643727 0.371647 -0.255282 15 1 0 -3.192623 1.127737 -0.782851 16 1 0 -3.200252 -0.475887 0.098171 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5024098 1.9301388 1.7074136 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 218.7910981226 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= 9.17D-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 2 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011009 0.000986 -0.002804 Ang= -1.31 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=4723231. 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) = -231.689419870 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 0.000412767 0.001771264 0.003120605 2 1 -0.000187633 -0.000741379 -0.001096914 3 1 0.000081549 -0.000877167 -0.000800825 4 6 0.001759545 0.000960758 0.000315771 5 1 -0.000506029 -0.000185897 -0.001014303 6 6 -0.002662518 -0.000859132 -0.001056945 7 1 0.000429438 0.000290490 -0.000093722 8 1 0.000223449 0.000343391 0.000571639 9 6 0.001072448 -0.001468249 -0.000201125 10 1 -0.000017047 -0.001067374 0.000578154 11 1 0.000031631 0.000721890 0.000455585 12 6 0.000544643 0.001212945 0.000344402 13 1 0.000111518 -0.000592564 -0.000594308 14 6 -0.003436147 0.001842382 -0.001123094 15 1 0.000804197 -0.000498310 0.000476973 16 1 0.001338189 -0.000853048 0.000118108 ------------------------------------------------------------------- Cartesian Forces: Max 0.003436147 RMS 0.001115020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002869102 RMS 0.000821782 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 Update second derivatives using D2CorX and points 9 10 DE= -4.05D-04 DEPred=-3.33D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 2.4000D+00 8.7436D-01 Trust test= 1.22D+00 RLast= 2.91D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00268 0.00398 0.01447 0.01684 Eigenvalues --- 0.02674 0.02695 0.02960 0.03450 0.03714 Eigenvalues --- 0.04812 0.05161 0.05468 0.09252 0.09894 Eigenvalues --- 0.12978 0.13361 0.13595 0.15994 0.15999 Eigenvalues --- 0.16011 0.16058 0.16723 0.19932 0.22097 Eigenvalues --- 0.22335 0.24094 0.28454 0.29116 0.32870 Eigenvalues --- 0.36948 0.37186 0.37224 0.37230 0.37231 Eigenvalues --- 0.37237 0.37274 0.37299 0.37754 0.38749 Eigenvalues --- 0.53974 0.68120 RFO step: Lambda=-2.68611225D-04 EMin= 1.62780795D-03 Quartic linear search produced a step of 0.30735. Iteration 1 RMS(Cart)= 0.03424316 RMS(Int)= 0.00064170 Iteration 2 RMS(Cart)= 0.00104304 RMS(Int)= 0.00003769 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00003769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02537 0.00065 0.00058 0.00126 0.00184 2.02721 R2 2.02716 0.00032 0.00005 0.00086 0.00092 2.02808 R3 2.48962 -0.00112 0.00075 -0.00135 -0.00060 2.48902 R4 2.03511 0.00006 -0.00006 0.00023 0.00016 2.03527 R5 2.86661 -0.00110 -0.00061 -0.00182 -0.00243 2.86418 R6 2.05076 0.00041 0.00018 0.00131 0.00148 2.05224 R7 2.05610 0.00019 0.00000 0.00047 0.00046 2.05657 R8 2.91457 0.00081 -0.00172 0.00287 0.00115 2.91572 R9 2.04774 0.00078 0.00025 0.00150 0.00175 2.04948 R10 2.05375 -0.00078 -0.00002 -0.00122 -0.00124 2.05251 R11 2.85512 0.00020 0.00038 -0.00038 0.00000 2.85512 R12 2.03076 0.00032 0.00019 0.00019 0.00038 2.03114 R13 2.49015 -0.00142 0.00025 -0.00242 -0.00216 2.48799 R14 2.02764 0.00021 0.00002 0.00068 0.00070 2.02834 R15 2.02911 0.00066 0.00022 0.00144 0.00166 2.03077 A1 2.03684 -0.00155 -0.00088 -0.00959 -0.01048 2.02637 A2 2.13802 0.00080 0.00023 0.00542 0.00564 2.14366 A3 2.10832 0.00076 0.00066 0.00417 0.00483 2.11315 A4 2.07596 -0.00031 0.00072 -0.00414 -0.00343 2.07253 A5 2.22795 -0.00171 -0.00296 -0.00230 -0.00527 2.22268 A6 1.97912 0.00202 0.00227 0.00629 0.00855 1.98767 A7 1.90015 0.00040 0.00074 -0.00138 -0.00073 1.89942 A8 1.87045 0.00117 0.00167 0.00825 0.00994 1.88039 A9 2.03013 -0.00210 -0.00483 -0.00307 -0.00793 2.02220 A10 1.85933 -0.00034 -0.00014 -0.00184 -0.00198 1.85735 A11 1.90188 0.00025 0.00026 -0.00642 -0.00621 1.89568 A12 1.89452 0.00075 0.00268 0.00479 0.00750 1.90203 A13 1.89025 0.00116 0.00170 0.00571 0.00744 1.89769 A14 1.91117 0.00045 0.00053 -0.00143 -0.00092 1.91025 A15 1.96896 -0.00287 -0.00301 -0.00858 -0.01159 1.95737 A16 1.87090 -0.00065 -0.00090 -0.00250 -0.00342 1.86748 A17 1.89757 0.00115 0.00210 0.00337 0.00550 1.90307 A18 1.92209 0.00086 -0.00027 0.00378 0.00348 1.92556 A19 2.02401 -0.00014 -0.00148 -0.00147 -0.00301 2.02100 A20 2.16724 0.00052 0.00118 0.00275 0.00387 2.17111 A21 2.09173 -0.00038 0.00023 -0.00086 -0.00068 2.09105 A22 2.12061 0.00054 0.00015 0.00354 0.00354 2.12415 A23 2.12161 0.00092 0.00068 0.00539 0.00593 2.12753 A24 2.04082 -0.00144 -0.00087 -0.00836 -0.00938 2.03144 D1 3.14126 0.00017 -0.00092 0.00917 0.00824 -3.13369 D2 -0.02026 0.00005 0.00063 -0.00049 0.00015 -0.02011 D3 -0.00038 -0.00004 0.00111 0.00160 0.00269 0.00231 D4 3.12129 -0.00017 0.00266 -0.00806 -0.00540 3.11589 D5 2.31755 -0.00031 0.01817 0.03378 0.05196 2.36951 D6 -1.96103 0.00010 0.01923 0.03522 0.05447 -1.90656 D7 0.16160 0.00057 0.02081 0.04576 0.06657 0.22817 D8 -0.84304 -0.00045 0.01963 0.02447 0.04410 -0.79894 D9 1.16156 -0.00004 0.02069 0.02592 0.04660 1.20817 D10 -2.99899 0.00043 0.02226 0.03646 0.05870 -2.94028 D11 -2.89880 -0.00052 -0.01745 -0.01812 -0.03556 -2.93436 D12 -0.86406 -0.00040 -0.01729 -0.01869 -0.03596 -0.90003 D13 1.28313 -0.00095 -0.01936 -0.02084 -0.04015 1.24297 D14 1.22934 0.00029 -0.01505 -0.00874 -0.02382 1.20552 D15 -3.01911 0.00041 -0.01489 -0.00931 -0.02423 -3.04334 D16 -0.87191 -0.00014 -0.01696 -0.01145 -0.02842 -0.90033 D17 -0.78895 0.00015 -0.01647 -0.00570 -0.02217 -0.81112 D18 1.24579 0.00028 -0.01630 -0.00627 -0.02258 1.22321 D19 -2.89020 -0.00027 -0.01837 -0.00841 -0.02677 -2.91697 D20 -0.94905 0.00018 0.02608 -0.03124 -0.00516 -0.95422 D21 2.17075 0.00044 0.01869 -0.00886 0.00982 2.18057 D22 -3.04611 -0.00024 0.02441 -0.03526 -0.01084 -3.05696 D23 0.07370 0.00002 0.01701 -0.01289 0.00414 0.07783 D24 1.19205 -0.00062 0.02442 -0.03636 -0.01195 1.18010 D25 -1.97133 -0.00036 0.01703 -0.01399 0.00303 -1.96830 D26 -3.12747 -0.00046 0.00683 -0.02345 -0.01662 3.13910 D27 -0.00450 0.00062 -0.00001 0.01379 0.01378 0.00929 D28 -0.00846 -0.00019 -0.00084 -0.00026 -0.00110 -0.00956 D29 3.11451 0.00089 -0.00767 0.03698 0.02930 -3.13937 Item Value Threshold Converged? Maximum Force 0.002869 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.120940 0.001800 NO RMS Displacement 0.034089 0.001200 NO Predicted change in Energy=-1.629230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.124468 0.576915 -1.200246 2 1 0 -1.581527 -0.340973 -1.316409 3 1 0 -2.728814 0.876912 -2.034842 4 6 0 -2.070773 1.304266 -0.103468 5 1 0 -2.648973 2.211617 -0.054827 6 6 0 -1.294921 1.002314 1.163062 7 1 0 -0.799540 1.909812 1.495392 8 1 0 -2.013438 0.742615 1.938086 9 6 0 -0.243562 -0.121928 1.056464 10 1 0 0.087261 -0.385193 2.055201 11 1 0 -0.704114 -1.008573 0.630482 12 6 0 0.953834 0.294027 0.234308 13 1 0 0.739141 0.656327 -0.754586 14 6 0 2.199819 0.243507 0.656641 15 1 0 3.019269 0.548398 0.034047 16 1 0 2.452770 -0.114537 1.637798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072752 0.000000 3 H 1.073212 1.820894 0.000000 4 C 1.317134 2.101760 2.084671 0.000000 5 H 2.063817 3.040846 2.389199 1.077018 0.000000 6 C 2.540539 2.834492 3.506903 1.515658 2.186120 7 H 3.286108 3.685615 4.153496 2.130510 2.432008 8 H 3.144664 3.457232 4.039054 2.118179 2.556085 9 C 3.019756 2.732885 4.090273 2.591944 3.530779 10 H 4.051583 3.762255 5.123635 3.488729 4.322339 11 H 2.807622 2.237394 3.841668 2.784899 3.823839 12 C 3.407919 3.039080 4.364710 3.206700 4.091573 13 H 2.899168 2.587615 3.703299 2.956248 3.793140 14 C 4.717907 4.305011 5.651257 4.465527 5.281139 15 H 5.289832 4.876683 6.117898 5.147696 5.907890 16 H 5.429890 5.005414 6.428069 5.050490 5.856940 6 7 8 9 10 6 C 0.000000 7 H 1.086000 0.000000 8 H 1.088289 1.741228 0.000000 9 C 1.542932 2.151683 2.158044 0.000000 10 H 2.152095 2.523262 2.387175 1.084540 0.000000 11 H 2.162490 3.045348 2.547708 1.086144 1.744907 12 C 2.534000 2.697298 3.450912 1.510866 2.127896 13 H 2.816823 3.000195 3.851574 2.202564 3.066695 14 C 3.611850 3.532172 4.432014 2.502701 2.610390 15 H 4.482516 4.309557 5.384350 3.484356 3.681484 16 H 3.939279 3.833509 4.557620 2.758298 2.417253 11 12 13 14 15 11 H 0.000000 12 C 2.145347 0.000000 13 H 2.602555 1.074833 0.000000 14 C 3.162470 1.316585 2.072574 0.000000 15 H 4.079642 2.090653 2.415072 1.073350 0.000000 16 H 3.432187 2.093686 3.042081 1.074640 1.825493 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 2.024398 1.009911 0.240989 2 1 0 1.368594 1.370390 1.009605 3 1 0 2.882545 1.618452 0.028752 4 6 0 1.809922 -0.114087 -0.411293 5 1 0 2.515608 -0.417683 -1.166147 6 6 0 0.670176 -1.092239 -0.207775 7 1 0 0.286736 -1.390629 -1.179028 8 1 0 1.081427 -1.990030 0.249628 9 6 0 -0.506605 -0.585165 0.651703 10 1 0 -1.145748 -1.426067 0.897889 11 1 0 -0.125950 -0.190464 1.589264 12 6 0 -1.325382 0.462929 -0.065110 13 1 0 -0.779176 1.312630 -0.432442 14 6 0 -2.625003 0.385734 -0.261126 15 1 0 -3.164815 1.158079 -0.775097 16 1 0 -3.204252 -0.447175 0.093250 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3861504 1.9568633 1.7294601 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 219.1612113242 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= 9.18D-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 2 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006954 -0.000230 -0.000119 Ang= -0.80 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=4723231. 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) = -231.689578223 A.U. after 10 cycles NFock= 10 Conv=0.85D-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 -0.000037970 0.000298801 0.001116802 2 1 0.000008318 0.000087687 -0.000288593 3 1 0.000004776 -0.000144902 -0.000165653 4 6 0.000065413 0.000383831 0.000029305 5 1 -0.000039897 -0.000123568 -0.000522605 6 6 -0.000794776 0.000378653 0.000301589 7 1 -0.000008781 -0.000017782 -0.000276342 8 1 0.000074963 -0.000043216 -0.000076798 9 6 0.000759679 -0.000811875 0.000479690 10 1 -0.000194285 -0.000138866 0.000102043 11 1 0.000289257 0.000390938 -0.000156666 12 6 0.000031410 -0.000530048 -0.000678912 13 1 0.000165235 0.000156950 0.000079944 14 6 -0.000678249 -0.000546299 -0.000382102 15 1 0.000123229 0.000353737 0.000250224 16 1 0.000231678 0.000305961 0.000188072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116802 RMS 0.000375337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001101285 RMS 0.000251404 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 9 10 11 DE= -1.58D-04 DEPred=-1.63D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 2.4000D+00 5.0487D-01 Trust test= 9.72D-01 RLast= 1.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00201 0.00248 0.00407 0.01433 0.01680 Eigenvalues --- 0.02657 0.02745 0.02973 0.03435 0.03955 Eigenvalues --- 0.04732 0.05168 0.05479 0.09157 0.09820 Eigenvalues --- 0.12959 0.13353 0.13536 0.15042 0.15997 Eigenvalues --- 0.16007 0.16016 0.16104 0.19310 0.21972 Eigenvalues --- 0.22132 0.24128 0.28175 0.28721 0.33527 Eigenvalues --- 0.36988 0.37065 0.37220 0.37230 0.37232 Eigenvalues --- 0.37237 0.37262 0.37296 0.37564 0.39500 Eigenvalues --- 0.54038 0.67728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.29525613D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99699 0.00301 Iteration 1 RMS(Cart)= 0.02349122 RMS(Int)= 0.00028178 Iteration 2 RMS(Cart)= 0.00047450 RMS(Int)= 0.00001083 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02721 -0.00004 -0.00001 0.00041 0.00040 2.02761 R2 2.02808 0.00009 0.00000 0.00030 0.00030 2.02837 R3 2.48902 -0.00068 0.00000 -0.00074 -0.00074 2.48828 R4 2.03527 -0.00011 0.00000 -0.00034 -0.00035 2.03492 R5 2.86418 -0.00004 0.00001 -0.00030 -0.00029 2.86389 R6 2.05224 -0.00010 0.00000 -0.00031 -0.00032 2.05193 R7 2.05657 -0.00009 0.00000 -0.00049 -0.00049 2.05608 R8 2.91572 0.00110 0.00000 0.00385 0.00384 2.91956 R9 2.04948 0.00007 -0.00001 0.00008 0.00008 2.04956 R10 2.05251 -0.00038 0.00000 -0.00138 -0.00138 2.05114 R11 2.85512 0.00012 0.00000 0.00058 0.00058 2.85570 R12 2.03114 -0.00005 0.00000 -0.00012 -0.00012 2.03102 R13 2.48799 -0.00029 0.00001 -0.00025 -0.00025 2.48774 R14 2.02834 0.00005 0.00000 0.00020 0.00020 2.02854 R15 2.03077 0.00012 0.00000 0.00044 0.00043 2.03120 A1 2.02637 -0.00031 0.00003 -0.00270 -0.00267 2.02370 A2 2.14366 0.00021 -0.00002 0.00154 0.00152 2.14518 A3 2.11315 0.00010 -0.00001 0.00118 0.00116 2.11431 A4 2.07253 -0.00031 0.00001 -0.00208 -0.00207 2.07047 A5 2.22268 -0.00044 0.00002 -0.00410 -0.00409 2.21859 A6 1.98767 0.00075 -0.00003 0.00615 0.00613 1.99380 A7 1.89942 -0.00015 0.00000 -0.00156 -0.00157 1.89785 A8 1.88039 0.00001 -0.00003 0.00272 0.00269 1.88308 A9 2.02220 0.00009 0.00002 -0.00245 -0.00243 2.01977 A10 1.85735 0.00009 0.00001 0.00135 0.00136 1.85870 A11 1.89568 -0.00001 0.00002 -0.00105 -0.00104 1.89464 A12 1.90203 -0.00003 -0.00002 0.00134 0.00132 1.90334 A13 1.89769 -0.00011 -0.00002 0.00088 0.00086 1.89855 A14 1.91025 0.00019 0.00000 0.00061 0.00060 1.91085 A15 1.95737 -0.00012 0.00003 -0.00322 -0.00319 1.95419 A16 1.86748 0.00001 0.00001 0.00046 0.00047 1.86795 A17 1.90307 0.00026 -0.00002 0.00346 0.00345 1.90652 A18 1.92556 -0.00022 -0.00001 -0.00196 -0.00198 1.92359 A19 2.02100 0.00029 0.00001 0.00154 0.00151 2.02252 A20 2.17111 -0.00023 -0.00001 -0.00119 -0.00123 2.16988 A21 2.09105 -0.00006 0.00000 -0.00044 -0.00047 2.09058 A22 2.12415 0.00009 -0.00001 0.00089 0.00084 2.12499 A23 2.12753 0.00020 -0.00002 0.00175 0.00169 2.12923 A24 2.03144 -0.00028 0.00003 -0.00248 -0.00249 2.02895 D1 -3.13369 -0.00013 -0.00002 -0.00425 -0.00428 -3.13796 D2 -0.02011 -0.00014 0.00000 -0.00549 -0.00549 -0.02560 D3 0.00231 0.00000 -0.00001 0.00019 0.00018 0.00249 D4 3.11589 -0.00001 0.00002 -0.00106 -0.00104 3.11485 D5 2.36951 0.00000 -0.00016 0.00040 0.00025 2.36976 D6 -1.90656 0.00004 -0.00016 0.00261 0.00245 -1.90411 D7 0.22817 0.00007 -0.00020 0.00479 0.00459 0.23276 D8 -0.79894 -0.00002 -0.00013 -0.00090 -0.00103 -0.79997 D9 1.20817 0.00001 -0.00014 0.00132 0.00118 1.20934 D10 -2.94028 0.00005 -0.00018 0.00349 0.00331 -2.93697 D11 -2.93436 0.00000 0.00011 0.00121 0.00131 -2.93304 D12 -0.90003 0.00005 0.00011 0.00259 0.00270 -0.89733 D13 1.24297 -0.00018 0.00012 -0.00168 -0.00156 1.24141 D14 1.20552 0.00014 0.00007 0.00585 0.00592 1.21144 D15 -3.04334 0.00019 0.00007 0.00724 0.00731 -3.03603 D16 -0.90033 -0.00004 0.00009 0.00297 0.00305 -0.89728 D17 -0.81112 0.00005 0.00007 0.00410 0.00417 -0.80695 D18 1.22321 0.00011 0.00007 0.00549 0.00556 1.22876 D19 -2.91697 -0.00012 0.00008 0.00122 0.00130 -2.91568 D20 -0.95422 0.00001 0.00002 -0.03465 -0.03464 -0.98885 D21 2.18057 -0.00024 -0.00003 -0.04970 -0.04973 2.13084 D22 -3.05696 0.00006 0.00003 -0.03604 -0.03600 -3.09296 D23 0.07783 -0.00020 -0.00001 -0.05109 -0.05110 0.02673 D24 1.18010 0.00002 0.00004 -0.03752 -0.03747 1.14263 D25 -1.96830 -0.00024 -0.00001 -0.05256 -0.05257 -2.02087 D26 3.13910 0.00049 0.00005 0.01841 0.01846 -3.12563 D27 0.00929 -0.00015 -0.00004 0.00153 0.00148 0.01077 D28 -0.00956 0.00022 0.00000 0.00281 0.00282 -0.00674 D29 -3.13937 -0.00042 -0.00009 -0.01408 -0.01416 3.12966 Item Value Threshold Converged? Maximum Force 0.001101 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.101619 0.001800 NO RMS Displacement 0.023554 0.001200 NO Predicted change in Energy=-3.505776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.124485 0.581972 -1.194231 2 1 0 -1.589756 -0.340897 -1.310981 3 1 0 -2.725405 0.885612 -2.030186 4 6 0 -2.061785 1.311622 -0.099934 5 1 0 -2.630099 2.225206 -0.055693 6 6 0 -1.287970 0.998454 1.164935 7 1 0 -0.780178 1.899573 1.495337 8 1 0 -2.006136 0.745864 1.942267 9 6 0 -0.247812 -0.138175 1.050638 10 1 0 0.082257 -0.410908 2.047127 11 1 0 -0.717506 -1.016770 0.619843 12 6 0 0.949246 0.271993 0.224528 13 1 0 0.737045 0.609610 -0.773528 14 6 0 2.191415 0.259437 0.660313 15 1 0 3.010371 0.573677 0.041547 16 1 0 2.442761 -0.060763 1.655118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072964 0.000000 3 H 1.073370 1.819692 0.000000 4 C 1.316741 2.102442 2.085126 0.000000 5 H 2.062070 3.040221 2.387931 1.076835 0.000000 6 C 2.537495 2.831094 3.505388 1.515505 2.190014 7 H 3.282836 3.681106 4.152269 2.129106 2.435967 8 H 3.143006 3.455147 4.039462 2.119849 2.563128 9 C 3.013296 2.723812 4.083881 2.591568 3.533388 10 H 4.044987 3.751988 5.117461 3.489111 4.327565 11 H 2.797575 2.223894 3.830583 2.783266 3.824234 12 C 3.399527 3.029843 4.354689 3.201938 4.087208 13 H 2.892422 2.570276 3.693768 2.963106 3.803037 14 C 4.708541 4.306234 5.639681 4.446884 5.255845 15 H 5.281473 4.881285 6.106431 5.127509 5.878087 16 H 5.421405 5.013722 6.417712 5.025394 5.821206 6 7 8 9 10 6 C 0.000000 7 H 1.085833 0.000000 8 H 1.088030 1.741770 0.000000 9 C 1.544966 2.152578 2.160609 0.000000 10 H 2.154550 2.527170 2.389666 1.084582 0.000000 11 H 2.164182 3.045567 2.552695 1.085415 1.744658 12 C 2.533228 2.693488 3.451008 1.511172 2.130701 13 H 2.830110 3.018894 3.862531 2.203794 3.070227 14 C 3.592619 3.495380 4.415818 2.502055 2.611736 15 H 4.462978 4.270805 5.367283 3.484359 3.683152 16 H 3.909038 3.775684 4.530539 2.758726 2.418316 11 12 13 14 15 11 H 0.000000 12 C 2.143652 0.000000 13 H 2.588882 1.074770 0.000000 14 C 3.176817 1.316454 2.072128 0.000000 15 H 4.094022 2.091108 2.415295 1.073455 0.000000 16 H 3.460207 2.094732 3.042563 1.074867 1.824365 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 2.025037 1.000815 0.235597 2 1 0 1.376708 1.360285 1.011291 3 1 0 2.881691 1.610358 0.019441 4 6 0 1.801832 -0.117842 -0.422121 5 1 0 2.500164 -0.415432 -1.185892 6 6 0 0.661234 -1.092518 -0.208112 7 1 0 0.264915 -1.383680 -1.176197 8 1 0 1.071943 -1.994191 0.241458 9 6 0 -0.504522 -0.579039 0.666114 10 1 0 -1.145062 -1.416386 0.920821 11 1 0 -0.111762 -0.184417 1.597854 12 6 0 -1.321931 0.475084 -0.044034 13 1 0 -0.779373 1.336871 -0.387667 14 6 0 -2.614520 0.381199 -0.275233 15 1 0 -3.152348 1.149771 -0.797100 16 1 0 -3.189654 -0.469367 0.042726 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3588733 1.9649000 1.7398395 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 219.2941431718 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= 9.17D-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 2 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000337 -0.000568 0.000945 Ang= 0.13 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=4723231. 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) = -231.689606594 A.U. after 10 cycles NFock= 10 Conv=0.68D-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 0.000026323 0.000048607 -0.000103470 2 1 -0.000255064 0.000150681 -0.000009954 3 1 -0.000005500 0.000001362 -0.000020284 4 6 -0.000175710 -0.000313968 -0.000039672 5 1 0.000055185 -0.000016642 0.000046970 6 6 -0.000019586 0.000445314 -0.000020071 7 1 0.000086687 -0.000077703 0.000033969 8 1 -0.000039181 -0.000128655 -0.000096216 9 6 0.000419502 -0.000370382 -0.000065146 10 1 0.000013875 0.000151655 -0.000049581 11 1 -0.000127010 0.000015215 0.000025241 12 6 0.000055100 0.000254666 0.000320133 13 1 0.000090896 -0.000234750 0.000028347 14 6 -0.000141085 0.000437946 0.000130238 15 1 0.000038376 -0.000168581 -0.000074517 16 1 -0.000022809 -0.000194766 -0.000105987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445314 RMS 0.000170059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860929 RMS 0.000195470 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 9 10 11 12 DE= -2.84D-05 DEPred=-3.51D-05 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.4000D+00 3.3806D-01 Trust test= 8.09D-01 RLast= 1.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00190 0.00208 0.00389 0.01461 0.01678 Eigenvalues --- 0.02649 0.02766 0.02977 0.03663 0.04386 Eigenvalues --- 0.04933 0.05213 0.05487 0.09164 0.09773 Eigenvalues --- 0.12754 0.13248 0.13552 0.15869 0.15996 Eigenvalues --- 0.16013 0.16082 0.16208 0.20805 0.21839 Eigenvalues --- 0.22202 0.24982 0.28052 0.28833 0.34404 Eigenvalues --- 0.36985 0.37101 0.37220 0.37230 0.37234 Eigenvalues --- 0.37237 0.37259 0.37299 0.37666 0.40901 Eigenvalues --- 0.54091 0.67575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-5.34397280D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84021 0.19102 -0.03123 Iteration 1 RMS(Cart)= 0.01001091 RMS(Int)= 0.00004253 Iteration 2 RMS(Cart)= 0.00005528 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02761 -0.00026 -0.00001 -0.00012 -0.00012 2.02749 R2 2.02837 0.00002 -0.00002 0.00015 0.00013 2.02851 R3 2.48828 0.00001 0.00010 -0.00030 -0.00020 2.48808 R4 2.03492 -0.00004 0.00006 -0.00001 0.00005 2.03497 R5 2.86389 0.00026 -0.00003 -0.00054 -0.00057 2.86332 R6 2.05193 -0.00001 0.00010 0.00009 0.00019 2.05212 R7 2.05608 -0.00001 0.00009 0.00002 0.00011 2.05619 R8 2.91956 0.00028 -0.00058 0.00161 0.00103 2.92059 R9 2.04956 -0.00008 0.00004 0.00003 0.00007 2.04964 R10 2.05114 0.00003 0.00018 -0.00014 0.00004 2.05118 R11 2.85570 -0.00012 -0.00009 -0.00083 -0.00093 2.85478 R12 2.03102 -0.00012 0.00003 -0.00001 0.00002 2.03104 R13 2.48774 -0.00014 -0.00003 -0.00035 -0.00037 2.48736 R14 2.02854 0.00002 -0.00001 0.00013 0.00012 2.02865 R15 2.03120 -0.00005 -0.00002 0.00011 0.00009 2.03130 A1 2.02370 -0.00007 0.00010 -0.00155 -0.00145 2.02225 A2 2.14518 0.00012 -0.00007 0.00119 0.00112 2.14630 A3 2.11431 -0.00005 -0.00003 0.00036 0.00032 2.11463 A4 2.07047 -0.00029 0.00022 -0.00092 -0.00070 2.06977 A5 2.21859 0.00070 0.00049 0.00147 0.00196 2.22055 A6 1.99380 -0.00041 -0.00071 -0.00053 -0.00124 1.99256 A7 1.89785 -0.00011 0.00023 0.00024 0.00046 1.89831 A8 1.88308 -0.00036 -0.00012 -0.00062 -0.00074 1.88234 A9 2.01977 0.00086 0.00014 0.00169 0.00183 2.02160 A10 1.85870 0.00017 -0.00028 0.00009 -0.00018 1.85852 A11 1.89464 -0.00037 -0.00003 -0.00081 -0.00084 1.89379 A12 1.90334 -0.00023 0.00002 -0.00069 -0.00067 1.90267 A13 1.89855 -0.00013 0.00009 -0.00121 -0.00112 1.89744 A14 1.91085 -0.00011 -0.00012 0.00031 0.00019 1.91104 A15 1.95419 0.00022 0.00015 -0.00053 -0.00038 1.95381 A16 1.86795 0.00008 -0.00018 0.00025 0.00007 1.86802 A17 1.90652 -0.00015 -0.00038 0.00054 0.00016 1.90668 A18 1.92359 0.00009 0.00042 0.00064 0.00106 1.92465 A19 2.02252 0.00006 -0.00034 0.00006 -0.00027 2.02224 A20 2.16988 -0.00003 0.00032 0.00016 0.00048 2.17036 A21 2.09058 -0.00003 0.00005 -0.00021 -0.00015 2.09043 A22 2.12499 0.00003 -0.00002 0.00063 0.00061 2.12560 A23 2.12923 -0.00005 -0.00009 0.00049 0.00041 2.12964 A24 2.02895 0.00002 0.00011 -0.00112 -0.00101 2.02794 D1 -3.13796 0.00011 0.00094 0.00068 0.00162 -3.13635 D2 -0.02560 0.00010 0.00088 0.00166 0.00254 -0.02306 D3 0.00249 0.00001 0.00006 0.00001 0.00007 0.00255 D4 3.11485 0.00000 0.00000 0.00100 0.00099 3.11585 D5 2.36976 0.00009 0.00158 0.01132 0.01290 2.38266 D6 -1.90411 0.00004 0.00131 0.01123 0.01254 -1.89158 D7 0.23276 0.00005 0.00135 0.01101 0.01235 0.24511 D8 -0.79997 0.00008 0.00154 0.01226 0.01380 -0.78617 D9 1.20934 0.00003 0.00127 0.01217 0.01343 1.22278 D10 -2.93697 0.00005 0.00130 0.01195 0.01325 -2.92372 D11 -2.93304 0.00007 -0.00132 0.00274 0.00142 -2.93162 D12 -0.89733 0.00003 -0.00155 0.00253 0.00098 -0.89635 D13 1.24141 0.00021 -0.00100 0.00321 0.00221 1.24362 D14 1.21144 -0.00010 -0.00169 0.00188 0.00018 1.21163 D15 -3.03603 -0.00014 -0.00192 0.00166 -0.00026 -3.03629 D16 -0.89728 0.00004 -0.00137 0.00235 0.00097 -0.89631 D17 -0.80695 0.00003 -0.00136 0.00258 0.00122 -0.80573 D18 1.22876 -0.00001 -0.00159 0.00237 0.00077 1.22954 D19 -2.91568 0.00017 -0.00104 0.00305 0.00201 -2.91367 D20 -0.98885 -0.00015 0.00537 -0.01787 -0.01250 -1.00135 D21 2.13084 -0.00003 0.00825 -0.01761 -0.00936 2.12148 D22 -3.09296 -0.00002 0.00541 -0.01638 -0.01096 -3.10392 D23 0.02673 0.00010 0.00829 -0.01612 -0.00782 0.01891 D24 1.14263 -0.00008 0.00561 -0.01738 -0.01177 1.13086 D25 -2.02087 0.00003 0.00850 -0.01712 -0.00863 -2.02950 D26 -3.12563 -0.00022 -0.00347 -0.00017 -0.00364 -3.12927 D27 0.01077 0.00012 0.00019 0.00171 0.00190 0.01268 D28 -0.00674 -0.00010 -0.00048 0.00010 -0.00039 -0.00713 D29 3.12966 0.00025 0.00318 0.00198 0.00516 3.13482 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.046223 0.001800 NO RMS Displacement 0.010016 0.001200 NO Predicted change in Energy=-7.926061D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135206 0.581720 -1.193696 2 1 0 -1.614216 -0.348868 -1.310681 3 1 0 -2.735000 0.890809 -2.028553 4 6 0 -2.059555 1.312930 -0.101389 5 1 0 -2.616403 2.233618 -0.058015 6 6 0 -1.285626 0.995998 1.162111 7 1 0 -0.777154 1.895830 1.495297 8 1 0 -2.004308 0.741974 1.938579 9 6 0 -0.245419 -0.141265 1.047196 10 1 0 0.081961 -0.415509 2.044198 11 1 0 -0.714670 -1.018956 0.614030 12 6 0 0.953226 0.270904 0.225292 13 1 0 0.744231 0.600076 -0.776266 14 6 0 2.193328 0.266621 0.666496 15 1 0 3.014245 0.578948 0.049254 16 1 0 2.442534 -0.049325 1.663249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072899 0.000000 3 H 1.073441 1.818873 0.000000 4 C 1.316635 2.102924 2.085276 0.000000 5 H 2.061574 3.040196 2.387513 1.076860 0.000000 6 C 2.538354 2.833961 3.506007 1.515204 2.188922 7 H 3.286620 3.689560 4.154606 2.129256 2.430991 8 H 3.139102 3.449608 4.036607 2.119082 2.566330 9 C 3.019205 2.734280 4.089428 2.593264 3.533147 10 H 4.048982 3.759876 5.121429 3.489575 4.326470 11 H 2.801421 2.227714 3.835646 2.785360 3.827201 12 C 3.412997 3.055338 4.366591 3.204589 4.083475 13 H 2.909595 2.597761 3.709150 2.970663 3.805024 14 C 4.721844 4.334217 5.651664 4.446507 5.246666 15 H 5.297337 4.912526 6.121140 5.128827 5.869722 16 H 5.432869 5.038969 6.428073 5.023793 5.810975 6 7 8 9 10 6 C 0.000000 7 H 1.085935 0.000000 8 H 1.088087 1.741778 0.000000 9 C 1.545511 2.152508 2.160640 0.000000 10 H 2.154234 2.526194 2.388188 1.084621 0.000000 11 H 2.164814 3.045736 2.553129 1.085435 1.744749 12 C 2.532953 2.692120 3.450256 1.510682 2.130419 13 H 2.834498 3.025490 3.865874 2.203181 3.070022 14 C 3.588976 3.487835 4.411837 2.501757 2.611749 15 H 4.461084 4.266136 5.364886 3.484251 3.683346 16 H 3.904231 3.765399 4.525082 2.759179 2.418991 11 12 13 14 15 11 H 0.000000 12 C 2.144000 0.000000 13 H 2.585069 1.074780 0.000000 14 C 3.179923 1.316256 2.071868 0.000000 15 H 4.095983 2.091334 2.415552 1.073518 0.000000 16 H 3.465398 2.094828 3.042564 1.074916 1.823886 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 2.037520 0.993455 0.234601 2 1 0 1.402707 1.352199 1.021638 3 1 0 2.894735 1.599733 0.011252 4 6 0 1.799637 -0.119979 -0.426613 5 1 0 2.486928 -0.416403 -1.200816 6 6 0 0.656962 -1.090427 -0.206685 7 1 0 0.256810 -1.383616 -1.172694 8 1 0 1.067016 -1.991841 0.244139 9 6 0 -0.506315 -0.573440 0.669736 10 1 0 -1.146048 -1.410364 0.928004 11 1 0 -0.110817 -0.176861 1.599508 12 6 0 -1.325019 0.478129 -0.041662 13 1 0 -0.784908 1.343826 -0.379303 14 6 0 -2.616165 0.380048 -0.277989 15 1 0 -3.155910 1.148725 -0.797846 16 1 0 -3.190237 -0.472111 0.037783 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3776409 1.9577146 1.7372700 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 219.2095464690 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= 9.19D-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 2 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000541 -0.000532 0.000986 Ang= 0.14 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=4723231. 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) = -231.689614428 A.U. after 9 cycles NFock= 9 Conv=0.84D-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 -0.000002474 -0.000190881 -0.000216241 2 1 0.000004762 0.000128710 0.000109091 3 1 -0.000040820 0.000066674 0.000081548 4 6 -0.000071135 0.000093442 -0.000182407 5 1 0.000013207 -0.000026382 0.000004509 6 6 0.000044726 0.000199580 0.000307618 7 1 -0.000001203 -0.000149114 -0.000073696 8 1 -0.000010162 -0.000105880 -0.000048494 9 6 0.000073519 -0.000152206 0.000161970 10 1 0.000024968 0.000122668 -0.000074840 11 1 -0.000024065 0.000053615 -0.000044587 12 6 -0.000100702 -0.000000735 -0.000118523 13 1 0.000024338 -0.000054324 0.000034693 14 6 0.000271574 0.000049357 0.000171936 15 1 -0.000075847 -0.000000130 -0.000067131 16 1 -0.000130686 -0.000034393 -0.000045447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307618 RMS 0.000111523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233931 RMS 0.000064604 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 9 10 11 12 13 DE= -7.83D-06 DEPred=-7.93D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 2.4000D+00 1.2554D-01 Trust test= 9.88D-01 RLast= 4.18D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00149 0.00218 0.00475 0.01463 0.01682 Eigenvalues --- 0.02643 0.02827 0.03009 0.03649 0.04235 Eigenvalues --- 0.04954 0.05296 0.05460 0.09103 0.09720 Eigenvalues --- 0.12987 0.13527 0.15069 0.15855 0.15995 Eigenvalues --- 0.16025 0.16086 0.16188 0.20837 0.22079 Eigenvalues --- 0.22278 0.24733 0.28020 0.28933 0.33080 Eigenvalues --- 0.36984 0.37177 0.37221 0.37229 0.37236 Eigenvalues --- 0.37237 0.37297 0.37363 0.37660 0.38471 Eigenvalues --- 0.54172 0.67815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-6.73880898D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02239 -0.01789 -0.01411 0.00960 Iteration 1 RMS(Cart)= 0.00619830 RMS(Int)= 0.00002330 Iteration 2 RMS(Cart)= 0.00003255 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02749 -0.00012 -0.00002 -0.00035 -0.00037 2.02712 R2 2.02851 -0.00002 0.00000 -0.00003 -0.00004 2.02847 R3 2.48808 0.00002 0.00000 0.00010 0.00009 2.48817 R4 2.03497 -0.00003 0.00000 -0.00011 -0.00011 2.03486 R5 2.86332 0.00023 0.00001 0.00084 0.00085 2.86417 R6 2.05212 -0.00015 -0.00001 -0.00039 -0.00041 2.05171 R7 2.05619 0.00000 0.00000 -0.00009 -0.00009 2.05610 R8 2.92059 0.00005 0.00003 0.00038 0.00041 2.92100 R9 2.04964 -0.00009 -0.00001 -0.00028 -0.00030 2.04934 R10 2.05118 -0.00002 0.00001 -0.00010 -0.00009 2.05109 R11 2.85478 -0.00001 -0.00002 0.00000 -0.00002 2.85476 R12 2.03104 -0.00005 0.00000 -0.00019 -0.00019 2.03085 R13 2.48736 0.00008 0.00001 0.00016 0.00017 2.48753 R14 2.02865 -0.00002 0.00000 -0.00004 -0.00004 2.02861 R15 2.03130 -0.00006 -0.00001 -0.00016 -0.00018 2.03112 A1 2.02225 0.00015 0.00006 0.00080 0.00086 2.02311 A2 2.14630 -0.00008 -0.00002 -0.00038 -0.00040 2.14589 A3 2.11463 -0.00007 -0.00003 -0.00042 -0.00045 2.11418 A4 2.06977 -0.00002 0.00001 -0.00016 -0.00015 2.06962 A5 2.22055 0.00005 0.00008 0.00023 0.00031 2.22086 A6 1.99256 -0.00003 -0.00008 -0.00009 -0.00017 1.99239 A7 1.89831 -0.00002 0.00001 0.00028 0.00029 1.89860 A8 1.88234 -0.00002 -0.00010 -0.00010 -0.00020 1.88214 A9 2.02160 0.00012 0.00011 0.00033 0.00044 2.02204 A10 1.85852 0.00007 0.00002 0.00105 0.00107 1.85959 A11 1.89379 -0.00007 0.00004 -0.00064 -0.00061 1.89319 A12 1.90267 -0.00009 -0.00008 -0.00083 -0.00091 1.90176 A13 1.89744 -0.00006 -0.00009 -0.00077 -0.00086 1.89658 A14 1.91104 -0.00005 0.00002 -0.00022 -0.00021 1.91083 A15 1.95381 0.00013 0.00009 0.00031 0.00040 1.95420 A16 1.86802 0.00007 0.00004 0.00107 0.00111 1.86913 A17 1.90668 -0.00005 -0.00003 -0.00044 -0.00047 1.90621 A18 1.92465 -0.00004 -0.00002 0.00007 0.00005 1.92471 A19 2.02224 0.00005 0.00003 0.00037 0.00040 2.02264 A20 2.17036 -0.00009 -0.00003 -0.00047 -0.00050 2.16986 A21 2.09043 0.00003 0.00000 0.00011 0.00011 2.09054 A22 2.12560 -0.00005 -0.00002 -0.00023 -0.00025 2.12536 A23 2.12964 -0.00010 -0.00004 -0.00063 -0.00067 2.12897 A24 2.02794 0.00015 0.00006 0.00086 0.00091 2.02886 D1 -3.13635 -0.00001 -0.00006 0.00025 0.00019 -3.13616 D2 -0.02306 -0.00003 0.00003 -0.00071 -0.00068 -0.02374 D3 0.00255 -0.00002 -0.00002 -0.00010 -0.00013 0.00243 D4 3.11585 -0.00004 0.00007 -0.00106 -0.00099 3.11485 D5 2.38266 -0.00002 -0.00021 -0.00056 -0.00077 2.38189 D6 -1.89158 0.00004 -0.00023 0.00077 0.00054 -1.89104 D7 0.24511 0.00000 -0.00034 -0.00017 -0.00051 0.24460 D8 -0.78617 -0.00004 -0.00012 -0.00148 -0.00160 -0.78777 D9 1.22278 0.00002 -0.00014 -0.00016 -0.00030 1.22248 D10 -2.92372 -0.00002 -0.00025 -0.00109 -0.00134 -2.92506 D11 -2.93162 -0.00002 0.00038 -0.00503 -0.00465 -2.93627 D12 -0.89635 0.00000 0.00038 -0.00431 -0.00393 -0.90028 D13 1.24362 0.00000 0.00043 -0.00416 -0.00374 1.23989 D14 1.21163 -0.00003 0.00026 -0.00513 -0.00487 1.20676 D15 -3.03629 -0.00001 0.00026 -0.00440 -0.00414 -3.04043 D16 -0.89631 -0.00001 0.00031 -0.00426 -0.00395 -0.90027 D17 -0.80573 -0.00003 0.00026 -0.00558 -0.00532 -0.81105 D18 1.22954 -0.00001 0.00026 -0.00486 -0.00460 1.22494 D19 -2.91367 -0.00001 0.00031 -0.00471 -0.00441 -2.91808 D20 -1.00135 -0.00003 -0.00039 -0.01046 -0.01085 -1.01220 D21 2.12148 -0.00002 -0.00053 -0.00982 -0.01034 2.11113 D22 -3.10392 0.00000 -0.00030 -0.00940 -0.00971 -3.11363 D23 0.01891 0.00001 -0.00045 -0.00876 -0.00920 0.00970 D24 1.13086 -0.00003 -0.00032 -0.01049 -0.01080 1.12006 D25 -2.02950 -0.00002 -0.00046 -0.00984 -0.01030 -2.03980 D26 -3.12927 -0.00002 0.00016 -0.00080 -0.00064 -3.12991 D27 0.01268 0.00002 -0.00008 0.00122 0.00114 0.01381 D28 -0.00713 -0.00001 0.00001 -0.00013 -0.00011 -0.00724 D29 3.13482 0.00003 -0.00023 0.00189 0.00166 3.13648 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.031274 0.001800 NO RMS Displacement 0.006202 0.001200 NO Predicted change in Energy=-1.483928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.133540 0.585059 -1.194699 2 1 0 -1.612731 -0.345250 -1.312929 3 1 0 -2.733380 0.896192 -2.028736 4 6 0 -2.057933 1.314167 -0.100924 5 1 0 -2.614678 2.234775 -0.056000 6 6 0 -1.284984 0.994481 1.163022 7 1 0 -0.775442 1.892848 1.497823 8 1 0 -2.004559 0.739232 1.938193 9 6 0 -0.245734 -0.143924 1.047858 10 1 0 0.083300 -0.415672 2.044828 11 1 0 -0.716675 -1.021778 0.616984 12 6 0 0.951990 0.265577 0.223299 13 1 0 0.743168 0.583527 -0.781806 14 6 0 2.191456 0.271029 0.666535 15 1 0 3.011897 0.580399 0.047212 16 1 0 2.439810 -0.035156 1.666442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072705 0.000000 3 H 1.073420 1.819179 0.000000 4 C 1.316684 2.102575 2.085040 0.000000 5 H 2.061478 3.039786 2.386961 1.076802 0.000000 6 C 2.539000 2.834190 3.506399 1.515655 2.189162 7 H 3.287007 3.689236 4.154932 2.129706 2.431886 8 H 3.139334 3.449554 4.036378 2.119292 2.566262 9 C 3.020644 2.735421 4.090924 2.594185 3.533922 10 H 4.050972 3.762447 5.123338 3.490197 4.326365 11 H 2.805641 2.232749 3.839992 2.787652 3.828898 12 C 3.410759 3.051377 4.364778 3.203794 4.083732 13 H 2.906189 2.587466 3.706613 2.973819 3.811633 14 C 4.718940 4.332426 5.648834 4.442346 5.241877 15 H 5.293192 4.908563 6.116984 5.124796 5.865659 16 H 5.430131 5.039434 6.425235 5.017364 5.802347 6 7 8 9 10 6 C 0.000000 7 H 1.085720 0.000000 8 H 1.088039 1.742265 0.000000 9 C 1.545726 2.152091 2.160122 0.000000 10 H 2.153675 2.523076 2.388374 1.084462 0.000000 11 H 2.164817 3.045386 2.550568 1.085388 1.745298 12 C 2.533463 2.693778 3.450564 1.510672 2.129950 13 H 2.839832 3.035984 3.869450 2.203357 3.069802 14 C 3.585460 3.481927 4.409408 2.501497 2.610665 15 H 4.458664 4.262713 5.363383 3.483977 3.682296 16 H 3.897137 3.752795 4.519507 2.758010 2.416838 11 12 13 14 15 11 H 0.000000 12 C 2.143995 0.000000 13 H 2.581620 1.074679 0.000000 14 C 3.182929 1.316345 2.071927 0.000000 15 H 4.098032 2.091253 2.415452 1.073496 0.000000 16 H 3.469608 2.094447 3.042249 1.074822 1.824308 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 2.037190 0.993281 0.232913 2 1 0 1.402864 1.352191 1.020002 3 1 0 2.894880 1.598553 0.008762 4 6 0 1.798324 -0.120257 -0.427870 5 1 0 2.485173 -0.417221 -1.202178 6 6 0 0.655522 -1.090993 -0.206769 7 1 0 0.253789 -1.383701 -1.172025 8 1 0 1.066110 -1.992066 0.244136 9 6 0 -0.507059 -0.574778 0.671410 10 1 0 -1.148224 -1.411688 0.925472 11 1 0 -0.110757 -0.182335 1.602538 12 6 0 -1.324100 0.480748 -0.036008 13 1 0 -0.784907 1.351517 -0.361534 14 6 0 -2.613332 0.380213 -0.282056 15 1 0 -3.152200 1.152066 -0.798058 16 1 0 -3.186005 -0.476602 0.023159 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3625449 1.9600514 1.7387767 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 219.2173205544 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= 9.19D-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 2 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000427 0.000016 0.000188 Ang= -0.05 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=4723231. 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) = -231.689615366 A.U. after 9 cycles NFock= 9 Conv=0.63D-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 -0.000039826 -0.000015058 -0.000000644 2 1 0.000035936 -0.000019363 0.000036619 3 1 -0.000001712 0.000016128 0.000026140 4 6 0.000003607 -0.000013811 -0.000007141 5 1 0.000011846 0.000024520 0.000019888 6 6 0.000019958 0.000011640 -0.000025629 7 1 -0.000027494 -0.000011764 -0.000021017 8 1 -0.000032280 -0.000000524 -0.000002772 9 6 0.000013640 0.000043283 -0.000013475 10 1 0.000003120 -0.000003790 0.000010392 11 1 -0.000008251 -0.000009632 -0.000010679 12 6 -0.000015352 -0.000048304 -0.000050384 13 1 0.000030754 0.000041975 0.000023011 14 6 0.000065058 -0.000067733 0.000000973 15 1 -0.000032048 0.000030537 -0.000000037 16 1 -0.000026956 0.000021894 0.000014757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067733 RMS 0.000026588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069052 RMS 0.000026335 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 9 10 11 12 13 14 DE= -9.38D-07 DEPred=-1.48D-06 R= 6.32D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 2.4000D+00 8.6109D-02 Trust test= 6.32D-01 RLast= 2.87D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00157 0.00225 0.00582 0.01468 0.01681 Eigenvalues --- 0.02630 0.02824 0.03012 0.03642 0.04390 Eigenvalues --- 0.05020 0.05257 0.05406 0.09078 0.09857 Eigenvalues --- 0.13002 0.13627 0.14194 0.15897 0.15999 Eigenvalues --- 0.16020 0.16113 0.16196 0.21022 0.21969 Eigenvalues --- 0.22485 0.24494 0.27881 0.29129 0.32855 Eigenvalues --- 0.36870 0.37076 0.37177 0.37230 0.37236 Eigenvalues --- 0.37246 0.37280 0.37319 0.37663 0.38563 Eigenvalues --- 0.54202 0.67836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.34915503D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71438 0.32263 -0.03279 -0.02001 0.01579 Iteration 1 RMS(Cart)= 0.00261585 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02712 0.00003 0.00007 -0.00001 0.00006 2.02718 R2 2.02847 -0.00001 0.00000 -0.00004 -0.00004 2.02843 R3 2.48817 -0.00004 -0.00003 -0.00003 -0.00006 2.48811 R4 2.03486 0.00002 0.00003 0.00000 0.00003 2.03489 R5 2.86417 -0.00007 -0.00023 0.00010 -0.00013 2.86404 R6 2.05171 -0.00003 0.00010 -0.00021 -0.00011 2.05160 R7 2.05610 0.00002 0.00002 0.00004 0.00006 2.05616 R8 2.92100 0.00002 -0.00008 0.00009 0.00001 2.92101 R9 2.04934 0.00001 0.00006 -0.00005 0.00001 2.04935 R10 2.05109 0.00002 0.00004 -0.00003 0.00001 2.05110 R11 2.85476 0.00002 -0.00003 0.00004 0.00001 2.85477 R12 2.03085 -0.00002 0.00005 -0.00005 0.00000 2.03085 R13 2.48753 0.00001 -0.00003 0.00006 0.00003 2.48756 R14 2.02861 -0.00002 0.00001 -0.00004 -0.00004 2.02858 R15 2.03112 0.00000 0.00003 -0.00004 -0.00001 2.03111 A1 2.02311 0.00005 -0.00014 0.00045 0.00031 2.02342 A2 2.14589 -0.00004 0.00007 -0.00034 -0.00026 2.14563 A3 2.11418 -0.00001 0.00007 -0.00011 -0.00004 2.11413 A4 2.06962 0.00006 0.00006 0.00019 0.00025 2.06987 A5 2.22086 -0.00007 0.00005 -0.00037 -0.00032 2.22054 A6 1.99239 0.00001 -0.00011 0.00016 0.00006 1.99244 A7 1.89860 0.00001 -0.00006 0.00003 -0.00003 1.89858 A8 1.88214 -0.00003 -0.00012 -0.00006 -0.00017 1.88197 A9 2.02204 0.00000 0.00006 -0.00018 -0.00012 2.02192 A10 1.85959 0.00000 -0.00028 0.00034 0.00007 1.85966 A11 1.89319 0.00001 0.00024 -0.00010 0.00014 1.89333 A12 1.90176 0.00003 0.00012 0.00001 0.00013 1.90190 A13 1.89658 -0.00001 0.00009 0.00001 0.00010 1.89668 A14 1.91083 -0.00003 0.00008 -0.00015 -0.00007 1.91076 A15 1.95420 0.00005 0.00004 0.00000 0.00004 1.95424 A16 1.86913 0.00001 -0.00026 0.00020 -0.00006 1.86907 A17 1.90621 -0.00003 0.00007 -0.00008 -0.00002 1.90619 A18 1.92471 0.00000 -0.00004 0.00004 0.00000 1.92471 A19 2.02264 0.00006 -0.00007 0.00024 0.00017 2.02281 A20 2.16986 -0.00005 0.00009 -0.00024 -0.00015 2.16972 A21 2.09054 -0.00001 -0.00003 0.00000 -0.00003 2.09051 A22 2.12536 -0.00002 0.00004 -0.00016 -0.00012 2.12524 A23 2.12897 -0.00002 0.00012 -0.00023 -0.00011 2.12885 A24 2.02886 0.00003 -0.00016 0.00039 0.00023 2.02909 D1 -3.13616 0.00000 -0.00014 -0.00029 -0.00044 -3.13659 D2 -0.02374 -0.00001 0.00026 -0.00097 -0.00071 -0.02444 D3 0.00243 0.00000 0.00000 -0.00008 -0.00008 0.00235 D4 3.11485 -0.00001 0.00040 -0.00075 -0.00035 3.11450 D5 2.38189 0.00003 -0.00012 0.00270 0.00257 2.38447 D6 -1.89104 0.00001 -0.00054 0.00309 0.00255 -1.88849 D7 0.24460 0.00002 -0.00043 0.00293 0.00250 0.24710 D8 -0.78777 0.00002 0.00027 0.00205 0.00232 -0.78546 D9 1.22248 0.00000 -0.00015 0.00244 0.00229 1.22477 D10 -2.92506 0.00001 -0.00004 0.00228 0.00224 -2.92282 D11 -2.93627 0.00003 0.00195 -0.00019 0.00176 -2.93451 D12 -0.90028 0.00002 0.00174 -0.00003 0.00171 -0.89857 D13 1.23989 0.00004 0.00178 -0.00009 0.00169 1.24157 D14 1.20676 0.00002 0.00180 -0.00002 0.00177 1.20854 D15 -3.04043 0.00001 0.00159 0.00014 0.00172 -3.03871 D16 -0.90027 0.00003 0.00163 0.00007 0.00170 -0.89857 D17 -0.81105 0.00000 0.00193 -0.00039 0.00155 -0.80950 D18 1.22494 -0.00001 0.00172 -0.00022 0.00150 1.22644 D19 -2.91808 0.00001 0.00176 -0.00029 0.00147 -2.91661 D20 -1.01220 0.00002 0.00257 0.00034 0.00291 -1.00929 D21 2.11113 0.00000 0.00224 0.00027 0.00251 2.11365 D22 -3.11363 0.00002 0.00239 0.00038 0.00277 -3.11086 D23 0.00970 -0.00001 0.00206 0.00031 0.00237 0.01207 D24 1.12006 0.00002 0.00268 0.00017 0.00285 1.12291 D25 -2.03980 0.00000 0.00235 0.00010 0.00245 -2.03735 D26 -3.12991 0.00004 0.00039 0.00015 0.00054 -3.12937 D27 0.01381 -0.00001 -0.00047 0.00049 0.00002 0.01383 D28 -0.00724 0.00002 0.00005 0.00008 0.00012 -0.00712 D29 3.13648 -0.00004 -0.00081 0.00041 -0.00039 3.13609 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.010614 0.001800 NO RMS Displacement 0.002615 0.001200 NO Predicted change in Energy=-3.860790D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135719 0.583444 -1.193910 2 1 0 -1.615870 -0.347591 -1.310946 3 1 0 -2.735856 0.894059 -2.027902 4 6 0 -2.058217 1.314198 -0.101405 5 1 0 -2.613554 2.235710 -0.057273 6 6 0 -1.284842 0.994930 1.162305 7 1 0 -0.775619 1.893496 1.496870 8 1 0 -2.004275 0.739485 1.937588 9 6 0 -0.245268 -0.143151 1.046787 10 1 0 0.082952 -0.416079 2.043710 11 1 0 -0.715724 -1.020574 0.614489 12 6 0 0.953132 0.267445 0.223747 13 1 0 0.745048 0.589144 -0.780316 14 6 0 2.192462 0.269964 0.667436 15 1 0 3.013357 0.580701 0.049435 16 1 0 2.439960 -0.039676 1.666486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072738 0.000000 3 H 1.073400 1.819365 0.000000 4 C 1.316653 2.102428 2.084971 0.000000 5 H 2.061614 3.039822 2.387124 1.076816 0.000000 6 C 2.538713 2.833534 3.506143 1.515587 2.189151 7 H 3.287310 3.689489 4.155168 2.129584 2.431148 8 H 3.138138 3.447546 4.035371 2.119127 2.566979 9 C 3.020343 2.734822 4.090543 2.594030 3.533654 10 H 4.050153 3.760905 5.122516 3.489984 4.326346 11 H 2.803492 2.229455 3.837836 2.786746 3.828369 12 C 3.413299 3.055050 4.367059 3.204628 4.083417 13 H 2.910312 2.594798 3.710275 2.974041 3.809749 14 C 4.721867 4.335754 5.651783 4.444076 5.242819 15 H 5.297065 4.913462 6.121027 5.126561 5.866223 16 H 5.432033 5.040801 6.427241 5.019164 5.804027 6 7 8 9 10 6 C 0.000000 7 H 1.085663 0.000000 8 H 1.088072 1.742288 0.000000 9 C 1.545732 2.152157 2.160250 0.000000 10 H 2.153761 2.523949 2.388119 1.084469 0.000000 11 H 2.164775 3.045322 2.551228 1.085394 1.745271 12 C 2.533506 2.693226 3.450555 1.510678 2.129949 13 H 2.838819 3.033042 3.868900 2.203472 3.069848 14 C 3.586379 3.483292 4.409800 2.501419 2.610520 15 H 4.459213 4.263196 5.363484 3.483864 3.682115 16 H 3.898559 3.755779 4.520156 2.757750 2.416498 11 12 13 14 15 11 H 0.000000 12 C 2.144004 0.000000 13 H 2.582736 1.074678 0.000000 14 C 3.182112 1.316360 2.071923 0.000000 15 H 4.097488 2.091181 2.415322 1.073476 0.000000 16 H 3.468025 2.094391 3.042200 1.074818 1.824419 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 2.038833 0.992267 0.233550 2 1 0 1.405179 1.350617 1.021482 3 1 0 2.896648 1.597240 0.009163 4 6 0 1.798619 -0.120352 -0.428229 5 1 0 2.484302 -0.417035 -1.203697 6 6 0 0.655591 -1.090552 -0.206414 7 1 0 0.253969 -1.384016 -1.171423 8 1 0 1.066074 -1.991273 0.245367 9 6 0 -0.506857 -0.573101 0.671222 10 1 0 -1.147426 -1.409781 0.927564 11 1 0 -0.110244 -0.178376 1.601260 12 6 0 -1.324920 0.480397 -0.038048 13 1 0 -0.786061 1.349597 -0.368281 14 6 0 -2.614785 0.379562 -0.280711 15 1 0 -3.154313 1.149650 -0.798615 16 1 0 -3.187014 -0.475945 0.028958 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3722916 1.9581655 1.7379188 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 219.2060809331 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= 9.19D-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 2 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000340 -0.000077 0.000024 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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) = -231.689615725 A.U. after 9 cycles NFock= 9 Conv=0.21D-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 0.000005317 -0.000006521 -0.000030282 2 1 -0.000005591 -0.000000580 0.000006851 3 1 0.000002294 0.000000684 0.000003049 4 6 -0.000002650 0.000003744 -0.000001772 5 1 -0.000000550 0.000000554 0.000006984 6 6 0.000008743 0.000003210 0.000006098 7 1 -0.000003392 0.000003728 0.000010506 8 1 0.000001370 -0.000001333 -0.000001560 9 6 -0.000010506 0.000009216 -0.000007014 10 1 0.000004582 -0.000000780 0.000002581 11 1 0.000004613 -0.000008772 0.000009170 12 6 -0.000008718 -0.000011046 -0.000005556 13 1 -0.000004736 0.000015559 0.000001011 14 6 0.000018704 -0.000032008 -0.000008668 15 1 -0.000004719 0.000007331 0.000001798 16 1 -0.000004763 0.000017014 0.000006802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032008 RMS 0.000009418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020354 RMS 0.000005841 Search for a local minimum. Step number 15 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 9 10 11 12 13 14 15 DE= -3.60D-07 DEPred=-3.86D-07 R= 9.32D-01 Trust test= 9.32D-01 RLast= 1.02D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00168 0.00201 0.00718 0.01488 0.01698 Eigenvalues --- 0.02657 0.02831 0.03054 0.03657 0.04381 Eigenvalues --- 0.04965 0.05230 0.05418 0.09129 0.09856 Eigenvalues --- 0.13002 0.13517 0.13772 0.15889 0.15996 Eigenvalues --- 0.16006 0.16110 0.16214 0.21023 0.21940 Eigenvalues --- 0.22620 0.24869 0.27890 0.29269 0.32822 Eigenvalues --- 0.36918 0.37040 0.37216 0.37230 0.37237 Eigenvalues --- 0.37246 0.37292 0.37319 0.37675 0.38564 Eigenvalues --- 0.54263 0.68151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.73463537D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91529 0.05449 0.00655 0.01722 0.00645 Iteration 1 RMS(Cart)= 0.00061175 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02718 0.00000 0.00001 -0.00002 -0.00001 2.02717 R2 2.02843 0.00000 0.00000 -0.00001 -0.00001 2.02842 R3 2.48811 0.00002 0.00001 0.00000 0.00001 2.48812 R4 2.03489 0.00000 0.00000 0.00001 0.00001 2.03490 R5 2.86404 0.00001 0.00000 0.00004 0.00004 2.86408 R6 2.05160 0.00000 0.00002 -0.00001 0.00001 2.05161 R7 2.05616 0.00000 0.00000 0.00001 0.00001 2.05617 R8 2.92101 0.00000 -0.00006 0.00006 0.00000 2.92101 R9 2.04935 0.00000 0.00001 0.00002 0.00002 2.04938 R10 2.05110 0.00000 0.00001 0.00001 0.00002 2.05112 R11 2.85477 0.00000 0.00002 -0.00003 -0.00002 2.85475 R12 2.03085 0.00000 0.00001 0.00000 0.00001 2.03085 R13 2.48756 0.00001 0.00000 -0.00001 0.00000 2.48756 R14 2.02858 0.00000 0.00000 -0.00001 -0.00001 2.02857 R15 2.03111 0.00000 0.00000 0.00000 0.00000 2.03112 A1 2.02342 0.00000 0.00000 0.00002 0.00002 2.02344 A2 2.14563 0.00000 0.00000 -0.00002 -0.00002 2.14561 A3 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A4 2.06987 0.00000 0.00001 0.00000 0.00002 2.06988 A5 2.22054 0.00001 0.00000 0.00007 0.00006 2.22060 A6 1.99244 -0.00001 -0.00001 -0.00007 -0.00008 1.99236 A7 1.89858 0.00000 -0.00001 0.00000 0.00000 1.89857 A8 1.88197 0.00001 0.00002 -0.00004 -0.00002 1.88195 A9 2.02192 -0.00001 -0.00003 0.00009 0.00006 2.02197 A10 1.85966 0.00000 -0.00004 -0.00001 -0.00005 1.85961 A11 1.89333 0.00001 0.00003 0.00001 0.00004 1.89336 A12 1.90190 0.00000 0.00002 -0.00006 -0.00003 1.90186 A13 1.89668 0.00000 0.00004 -0.00002 0.00002 1.89670 A14 1.91076 0.00001 0.00000 0.00004 0.00004 1.91080 A15 1.95424 -0.00001 0.00001 0.00001 0.00003 1.95427 A16 1.86907 0.00000 -0.00003 -0.00005 -0.00008 1.86899 A17 1.90619 0.00000 -0.00001 -0.00002 -0.00003 1.90617 A18 1.92471 0.00000 -0.00001 0.00003 0.00001 1.92472 A19 2.02281 0.00000 -0.00003 0.00000 -0.00003 2.02278 A20 2.16972 0.00000 0.00002 0.00000 0.00002 2.16974 A21 2.09051 0.00000 0.00001 0.00000 0.00000 2.09051 A22 2.12524 0.00000 0.00000 -0.00001 -0.00002 2.12522 A23 2.12885 0.00000 0.00001 -0.00001 0.00000 2.12885 A24 2.02909 0.00000 -0.00001 0.00003 0.00002 2.02911 D1 -3.13659 0.00001 0.00002 0.00031 0.00034 -3.13626 D2 -0.02444 0.00001 0.00006 0.00008 0.00013 -0.02431 D3 0.00235 0.00000 0.00001 0.00001 0.00001 0.00236 D4 3.11450 0.00000 0.00004 -0.00023 -0.00019 3.11431 D5 2.38447 0.00000 -0.00050 0.00131 0.00081 2.38528 D6 -1.88849 0.00000 -0.00054 0.00128 0.00074 -1.88775 D7 0.24710 0.00000 -0.00052 0.00124 0.00072 0.24783 D8 -0.78546 0.00000 -0.00047 0.00109 0.00062 -0.78484 D9 1.22477 0.00000 -0.00051 0.00105 0.00054 1.22532 D10 -2.92282 0.00000 -0.00048 0.00101 0.00053 -2.92229 D11 -2.93451 0.00000 -0.00005 -0.00085 -0.00090 -2.93541 D12 -0.89857 0.00000 -0.00007 -0.00090 -0.00096 -0.89953 D13 1.24157 -0.00001 -0.00007 -0.00083 -0.00090 1.24067 D14 1.20854 0.00000 -0.00005 -0.00092 -0.00097 1.20757 D15 -3.03871 0.00000 -0.00006 -0.00097 -0.00103 -3.03974 D16 -0.89857 -0.00001 -0.00007 -0.00090 -0.00097 -0.89953 D17 -0.80950 0.00000 -0.00003 -0.00088 -0.00091 -0.81041 D18 1.22644 0.00000 -0.00004 -0.00093 -0.00097 1.22547 D19 -2.91661 0.00000 -0.00005 -0.00086 -0.00091 -2.91751 D20 -1.00929 0.00000 0.00060 0.00059 0.00119 -1.00810 D21 2.11365 0.00000 0.00064 0.00040 0.00104 2.11469 D22 -3.11086 0.00000 0.00055 0.00061 0.00116 -3.10970 D23 0.01207 0.00000 0.00059 0.00042 0.00101 0.01308 D24 1.12291 0.00001 0.00061 0.00066 0.00127 1.12417 D25 -2.03735 0.00000 0.00065 0.00047 0.00112 -2.03623 D26 -3.12937 0.00001 -0.00006 0.00029 0.00023 -3.12914 D27 0.01383 -0.00001 -0.00009 -0.00034 -0.00043 0.01340 D28 -0.00712 0.00000 -0.00002 0.00009 0.00007 -0.00704 D29 3.13609 -0.00002 -0.00005 -0.00054 -0.00059 3.13550 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001602 0.001800 YES RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-3.729830D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0727 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3167 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5156 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0857 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0881 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5457 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0845 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5107 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0747 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9332 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.9357 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.131 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.5948 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.2275 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.1587 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.7805 -DE/DX = 0.0 ! ! A8 A(4,6,8) 107.8287 -DE/DX = 0.0 ! ! A9 A(4,6,9) 115.8473 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.5507 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.4795 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.9706 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6718 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4785 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.97 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.0898 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.2168 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2776 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.8985 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.3156 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7774 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7672 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.9744 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2584 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.7136 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.4005 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1346 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.4478 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.6199 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -108.2025 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 14.158 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -45.0033 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 70.1743 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -167.4652 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -168.1352 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -51.4842 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 71.1368 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 69.244 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -174.1051 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -51.484 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -46.3812 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 70.2697 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -167.1092 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -57.8279 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 121.103 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -178.2392 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 0.6916 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 64.3378 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -116.7313 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.2998 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.7926 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.4079 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.6845 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135719 0.583444 -1.193910 2 1 0 -1.615870 -0.347591 -1.310946 3 1 0 -2.735856 0.894059 -2.027902 4 6 0 -2.058217 1.314198 -0.101405 5 1 0 -2.613554 2.235710 -0.057273 6 6 0 -1.284842 0.994930 1.162305 7 1 0 -0.775619 1.893496 1.496870 8 1 0 -2.004275 0.739485 1.937588 9 6 0 -0.245268 -0.143151 1.046787 10 1 0 0.082952 -0.416079 2.043710 11 1 0 -0.715724 -1.020574 0.614489 12 6 0 0.953132 0.267445 0.223747 13 1 0 0.745048 0.589144 -0.780316 14 6 0 2.192462 0.269964 0.667436 15 1 0 3.013357 0.580701 0.049435 16 1 0 2.439960 -0.039676 1.666486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072738 0.000000 3 H 1.073400 1.819365 0.000000 4 C 1.316653 2.102428 2.084971 0.000000 5 H 2.061614 3.039822 2.387124 1.076816 0.000000 6 C 2.538713 2.833534 3.506143 1.515587 2.189151 7 H 3.287310 3.689489 4.155168 2.129584 2.431148 8 H 3.138138 3.447546 4.035371 2.119127 2.566979 9 C 3.020343 2.734822 4.090543 2.594030 3.533654 10 H 4.050153 3.760905 5.122516 3.489984 4.326346 11 H 2.803492 2.229455 3.837836 2.786746 3.828369 12 C 3.413299 3.055050 4.367059 3.204628 4.083417 13 H 2.910312 2.594798 3.710275 2.974041 3.809749 14 C 4.721867 4.335754 5.651783 4.444076 5.242819 15 H 5.297065 4.913462 6.121027 5.126561 5.866223 16 H 5.432033 5.040801 6.427241 5.019164 5.804027 6 7 8 9 10 6 C 0.000000 7 H 1.085663 0.000000 8 H 1.088072 1.742288 0.000000 9 C 1.545732 2.152157 2.160250 0.000000 10 H 2.153761 2.523949 2.388119 1.084469 0.000000 11 H 2.164775 3.045322 2.551228 1.085394 1.745271 12 C 2.533506 2.693226 3.450555 1.510678 2.129949 13 H 2.838819 3.033042 3.868900 2.203472 3.069848 14 C 3.586379 3.483292 4.409800 2.501419 2.610520 15 H 4.459213 4.263196 5.363484 3.483864 3.682115 16 H 3.898559 3.755779 4.520156 2.757750 2.416498 11 12 13 14 15 11 H 0.000000 12 C 2.144004 0.000000 13 H 2.582736 1.074678 0.000000 14 C 3.182112 1.316360 2.071923 0.000000 15 H 4.097488 2.091181 2.415322 1.073476 0.000000 16 H 3.468025 2.094391 3.042200 1.074818 1.824419 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 2.038833 0.992267 0.233550 2 1 0 1.405179 1.350617 1.021482 3 1 0 2.896648 1.597240 0.009163 4 6 0 1.798619 -0.120352 -0.428229 5 1 0 2.484302 -0.417035 -1.203697 6 6 0 0.655591 -1.090552 -0.206414 7 1 0 0.253969 -1.384016 -1.171423 8 1 0 1.066074 -1.991273 0.245367 9 6 0 -0.506857 -0.573101 0.671222 10 1 0 -1.147426 -1.409781 0.927564 11 1 0 -0.110244 -0.178376 1.601260 12 6 0 -1.324920 0.480397 -0.038048 13 1 0 -0.786061 1.349597 -0.368281 14 6 0 -2.614785 0.379562 -0.280711 15 1 0 -3.154313 1.149650 -0.798615 16 1 0 -3.187014 -0.475945 0.028958 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3722916 1.9581655 1.7379188 ********************************************************************** 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 -- -11.17557 -11.17040 -11.16844 -11.16730 -11.15739 Alpha occ. eigenvalues -- -11.15443 -1.10016 -1.04827 -0.97539 -0.87753 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66513 -0.62568 -0.60941 Alpha occ. eigenvalues -- -0.59614 -0.55347 -0.52494 -0.50017 -0.47581 Alpha occ. eigenvalues -- -0.46447 -0.36535 -0.35641 Alpha virt. eigenvalues -- 0.18848 0.19532 0.27461 0.29108 0.30966 Alpha virt. eigenvalues -- 0.32088 0.33599 0.35587 0.37047 0.38341 Alpha virt. eigenvalues -- 0.38585 0.40856 0.41995 0.51306 0.51739 Alpha virt. eigenvalues -- 0.59879 0.62286 0.84388 0.91486 0.93318 Alpha virt. eigenvalues -- 0.96477 0.98610 1.01173 1.03130 1.05966 Alpha virt. eigenvalues -- 1.07264 1.10377 1.11515 1.12183 1.13773 Alpha virt. eigenvalues -- 1.18136 1.20421 1.30076 1.33296 1.33918 Alpha virt. eigenvalues -- 1.37844 1.39152 1.39457 1.40807 1.43769 Alpha virt. eigenvalues -- 1.45594 1.47210 1.59961 1.64436 1.66543 Alpha virt. eigenvalues -- 1.73580 1.75848 1.99735 2.06050 2.29500 Alpha virt. eigenvalues -- 2.54716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213193 0.398276 0.397770 0.543330 -0.045098 -0.069924 2 H 0.398276 0.465386 -0.022119 -0.051206 0.002263 -0.002593 3 H 0.397770 -0.022119 0.463670 -0.051111 -0.002687 0.002439 4 C 0.543330 -0.051206 -0.051111 5.257811 0.403748 0.264564 5 H -0.045098 0.002263 -0.002687 0.403748 0.460182 -0.040843 6 C -0.069924 -0.002593 0.002439 0.264564 -0.040843 5.452517 7 H 0.001859 0.000039 -0.000046 -0.047597 -0.001423 0.381802 8 H -0.000073 0.000066 -0.000059 -0.049787 0.000123 0.384883 9 C -0.004273 -0.000064 0.000041 -0.071678 0.002176 0.254565 10 H -0.000040 0.000021 0.000000 0.003142 -0.000028 -0.039845 11 H 0.000830 0.001450 -0.000023 -0.002218 0.000006 -0.046601 12 C -0.000779 -0.000087 -0.000007 0.002006 -0.000077 -0.092516 13 H 0.001909 0.000121 0.000034 0.002479 -0.000002 -0.001407 14 C 0.000082 0.000026 0.000000 0.000150 0.000000 0.000540 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000076 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000034 7 8 9 10 11 12 1 C 0.001859 -0.000073 -0.004273 -0.000040 0.000830 -0.000779 2 H 0.000039 0.000066 -0.000064 0.000021 0.001450 -0.000087 3 H -0.000046 -0.000059 0.000041 0.000000 -0.000023 -0.000007 4 C -0.047597 -0.049787 -0.071678 0.003142 -0.002218 0.002006 5 H -0.001423 0.000123 0.002176 -0.000028 0.000006 -0.000077 6 C 0.381802 0.384883 0.254565 -0.039845 -0.046601 -0.092516 7 H 0.505599 -0.026777 -0.042950 -0.000652 0.003362 -0.001040 8 H -0.026777 0.502888 -0.039093 -0.002528 -0.000841 0.003913 9 C -0.042950 -0.039093 5.435359 0.396053 0.384667 0.270665 10 H -0.000652 -0.002528 0.396053 0.491197 -0.023886 -0.051087 11 H 0.003362 -0.000841 0.384667 -0.023886 0.507650 -0.047941 12 C -0.001040 0.003913 0.270665 -0.051087 -0.047941 5.292454 13 H 0.000056 0.000018 -0.037762 0.002104 -0.000479 0.396228 14 C 0.000801 -0.000017 -0.080312 0.001764 0.000440 0.543247 15 H -0.000012 0.000001 0.002684 0.000067 -0.000063 -0.051673 16 H 0.000054 -0.000002 -0.001779 0.002424 0.000082 -0.054723 13 14 15 16 1 C 0.001909 0.000082 0.000000 0.000000 2 H 0.000121 0.000026 0.000000 0.000000 3 H 0.000034 0.000000 0.000000 0.000000 4 C 0.002479 0.000150 0.000001 -0.000001 5 H -0.000002 0.000000 0.000000 0.000000 6 C -0.001407 0.000540 -0.000076 0.000034 7 H 0.000056 0.000801 -0.000012 0.000054 8 H 0.000018 -0.000017 0.000001 -0.000002 9 C -0.037762 -0.080312 0.002684 -0.001779 10 H 0.002104 0.001764 0.000067 0.002424 11 H -0.000479 0.000440 -0.000063 0.000082 12 C 0.396228 0.543247 -0.051673 -0.054723 13 H 0.440946 -0.039354 -0.001927 0.002184 14 C -0.039354 5.197633 0.396614 0.399622 15 H -0.001927 0.396614 0.467614 -0.021929 16 H 0.002184 0.399622 -0.021929 0.472487 Mulliken charges: 1 1 C -0.437061 2 H 0.208422 3 H 0.212097 4 C -0.203633 5 H 0.221660 6 C -0.447539 7 H 0.226925 8 H 0.227285 9 C -0.468300 10 H 0.221295 11 H 0.223567 12 C -0.208582 13 H 0.234852 14 C -0.421236 15 H 0.208700 16 H 0.201548 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016542 4 C 0.018027 6 C 0.006671 9 C -0.023439 12 C 0.026269 14 C -0.010987 Electronic spatial extent (au): = 750.6601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2276 Y= -0.3780 Z= -0.0424 Tot= 0.4433 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7181 YY= -37.6406 ZZ= -40.0141 XY= 0.8769 XZ= -0.6985 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0728 YY= 1.1504 ZZ= -1.2232 XY= 0.8769 XZ= -0.6985 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4424 YYY= -0.5150 ZZZ= 0.6893 XYY= 1.0233 XXY= 1.1162 XXZ= -6.7558 XZZ= 2.3320 YZZ= -0.7202 YYZ= 0.3037 XYZ= 4.2563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.1613 YYYY= -195.4712 ZZZZ= -100.8994 XXXY= 13.6601 XXXZ= -6.6409 YYYX= 2.3294 YYYZ= -2.2287 ZZZX= -2.7101 ZZZY= 2.5327 XXYY= -146.2841 XXZZ= -145.7777 YYZZ= -49.1392 XXYZ= -6.1491 YYXZ= 3.9299 ZZXY= -1.4529 N-N= 2.192060809331D+02 E-N=-9.765999627988D+02 KE= 2.312732232873D+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,-2.1357192514,0.5834442274,-1.1939104244|H,-1.6158703863,-0.347591 4436,-1.3109463669|H,-2.7358556895,0.8940593863,-2.0279020238|C,-2.058 2168716,1.3141981462,-0.101404908|H,-2.6135543713,2.2357104472,-0.0572 733425|C,-1.2848423683,0.9949299369,1.1623049864|H,-0.7756193621,1.893 4961385,1.4968703732|H,-2.004275366,0.7394854677,1.9375882789|C,-0.245 2684766,-0.1431510552,1.0467873536|H,0.0829523813,-0.416079439,2.04371 01922|H,-0.7157240344,-1.0205736783,0.6144890243|C,0.9531320667,0.2674 453537,0.2237474876|H,0.7450483138,0.5891438504,-0.7803160715|C,2.1924 616258,0.2699636275,0.667435737|H,3.0133567289,0.5807013716,0.04943537 95|H,2.4399596509,-0.0396763473,1.6664858746||Version=EM64W-G09RevD.01 |State=1-A|HF=-231.6896157|RMSD=2.126e-009|RMSF=9.418e-006|Dipole=-0.1 195658,0.050925,0.1163077|Quadrupole=-0.467762,-0.6862096,1.1539715,-0 .5769577,0.3499072,-0.0972924|PG=C01 [X(C6H10)]||@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 10 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 14:47:53 2013.