Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7848. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3.chk Default route: MaxDisk=10GB ------------------------------------- # opt freq 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; ----------- react_anti2 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.13551 1.76317 -0.10976 C -2.57506 0.35692 -0.07346 H -2.67562 2.3256 -0.96497 H -2.85353 2.28311 0.84384 H -2.97977 -0.18243 0.82345 H -2.9219 -0.20588 -0.98016 C -4.6684 1.75905 -0.25757 C -5.3774 0.64165 -0.33999 H -5.12674 2.7566 -0.2892 H -6.47059 0.63872 -0.44542 H -4.91906 -0.35589 -0.30835 C -1.03585 0.36105 -0.02414 C -0.31708 -0.75251 0.01343 H -0.58175 1.36103 -0.02258 H 0.78062 -0.74957 0.04862 H -0.77118 -1.7525 0.01187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 estimate D2E/DX2 ! ! R2 R(1,3) 1.1221 estimate D2E/DX2 ! ! R3 R(1,4) 1.1221 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.1221 estimate D2E/DX2 ! ! R6 R(2,6) 1.1221 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3259 estimate D2E/DX2 ! ! R9 R(7,9) 1.0983 estimate D2E/DX2 ! ! R10 R(8,10) 1.0983 estimate D2E/DX2 ! ! R11 R(8,11) 1.0983 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3929 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.4766 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.6065 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.2056 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.6417 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4465 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.3931 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.3904 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.6054 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.0555 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.6438 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.643 estimate D2E/DX2 ! ! A13 A(1,7,8) 122.7159 estimate D2E/DX2 ! ! A14 A(1,7,9) 114.5661 estimate D2E/DX2 ! ! A15 A(8,7,9) 122.718 estimate D2E/DX2 ! ! A16 A(7,8,10) 122.7159 estimate D2E/DX2 ! ! A17 A(7,8,11) 122.718 estimate D2E/DX2 ! ! A18 A(10,8,11) 114.5661 estimate D2E/DX2 ! ! A19 A(2,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(2,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 176.0521 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -66.977 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 54.5361 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 58.2224 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 175.1933 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -63.2936 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -62.434 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 54.5369 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 176.05 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -179.9987 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 121.3697 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -58.629 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -120.0877 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 59.9135 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 0.0013 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 58.6293 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -121.3694 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -58.6333 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 121.3679 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.9988 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0016 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0002 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9998 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -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 -3.135513 1.763169 -0.109764 2 6 0 -2.575058 0.356924 -0.073460 3 1 0 -2.675617 2.325601 -0.964967 4 1 0 -2.853534 2.283111 0.843843 5 1 0 -2.979772 -0.182432 0.823450 6 1 0 -2.921902 -0.205878 -0.980163 7 6 0 -4.668398 1.759051 -0.257571 8 6 0 -5.377400 0.641654 -0.339991 9 1 0 -5.126741 2.756600 -0.289204 10 1 0 -6.470590 0.638718 -0.445421 11 1 0 -4.919057 -0.355894 -0.308355 12 6 0 -1.035853 0.361046 -0.024139 13 6 0 -0.317081 -0.752511 0.013429 14 1 0 -0.581750 1.361031 -0.022582 15 1 0 0.780618 -0.749571 0.048621 16 1 0 -0.771183 -1.752496 0.011867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514250 0.000000 3 H 1.122144 2.163466 0.000000 4 H 1.122149 2.151555 1.818036 0.000000 5 H 2.163447 1.122117 3.095347 2.468857 0.000000 6 H 2.163416 1.122122 2.543476 3.086541 1.804693 7 C 1.540000 2.526249 2.189193 2.186661 2.790954 8 C 2.517311 2.829352 3.244365 3.235080 2.789504 9 H 2.232508 3.509427 2.578842 2.583691 3.805967 10 H 3.535505 3.923383 4.185370 4.177239 3.803962 11 H 2.776850 2.461223 3.557328 3.543769 2.252087 12 C 2.526233 1.540000 2.726437 2.784185 2.189200 13 C 3.779865 2.517311 3.999340 4.042051 2.840959 14 H 2.586701 2.232508 2.490534 2.600369 2.974652 15 H 4.655645 3.535505 4.735989 4.799645 3.881049 16 H 4.238484 2.776850 4.605642 4.616761 2.828715 6 7 8 9 10 6 H 0.000000 7 C 2.726414 0.000000 8 C 2.675368 1.325916 0.000000 9 H 3.756995 1.098263 2.130353 0.000000 10 H 3.686798 2.130336 1.098267 2.513117 0.000000 11 H 2.112453 2.130353 1.098263 3.119474 1.848052 12 C 2.189193 3.899268 4.362056 4.748084 5.458108 13 C 2.840973 5.031436 5.260744 5.961399 6.325483 14 H 2.974639 4.112703 4.859681 4.761895 5.948022 15 H 3.881064 6.006556 6.325164 6.877808 7.399422 16 H 2.828735 5.252794 5.203171 6.276422 6.197601 11 12 13 14 15 11 H 0.000000 12 C 3.959047 0.000000 13 C 4.630230 1.325916 0.000000 14 H 4.673513 1.098263 2.130353 0.000000 15 H 5.724396 2.130336 1.098267 2.513117 0.000000 16 H 4.388382 2.130353 1.098263 3.119474 1.848052 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 -0.644055 0.925921 0.019233 2 6 0 0.371825 -0.196729 0.043626 3 1 0 -0.462847 1.572940 -0.879509 4 1 0 -0.501814 1.554275 0.938013 5 1 0 0.236803 -0.801142 0.979361 6 1 0 0.186743 -0.885529 -0.822663 7 6 0 -2.085733 0.385506 -0.014174 8 6 0 -2.365249 -0.910600 -0.019976 9 1 0 -2.863584 1.160608 -0.032826 10 1 0 -3.393396 -1.296003 -0.043820 11 1 0 -1.587399 -1.685702 -0.001321 12 6 0 1.813278 0.341374 -0.021629 13 6 0 2.875480 -0.452176 -0.013945 14 1 0 1.890175 1.435640 -0.075022 15 1 0 3.903467 -0.068421 -0.060463 16 1 0 2.798583 -1.546442 0.039444 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8736753 1.5900392 1.4133477 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 214.1416667202 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= 7.63D-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=4722576. 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) = -231.677420468 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0038 ********************************************************************** 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 -- -11.18195 -11.17940 -11.17908 -11.17382 -11.16543 Alpha occ. eigenvalues -- -11.16387 -1.09757 -1.04402 -0.96867 -0.86134 Alpha occ. eigenvalues -- -0.75794 -0.73549 -0.64257 -0.62133 -0.62026 Alpha occ. eigenvalues -- -0.59079 -0.55526 -0.50192 -0.49947 -0.47157 Alpha occ. eigenvalues -- -0.45719 -0.36523 -0.35628 Alpha virt. eigenvalues -- 0.17884 0.18980 0.27383 0.28646 0.29761 Alpha virt. eigenvalues -- 0.31581 0.31868 0.32708 0.35286 0.36774 Alpha virt. eigenvalues -- 0.39329 0.39856 0.44716 0.48409 0.52196 Alpha virt. eigenvalues -- 0.58247 0.61904 0.88359 0.90696 0.94915 Alpha virt. eigenvalues -- 0.95484 0.99267 0.99734 1.05523 1.07421 Alpha virt. eigenvalues -- 1.08195 1.08611 1.11616 1.11970 1.14198 Alpha virt. eigenvalues -- 1.17135 1.24550 1.26789 1.30638 1.31645 Alpha virt. eigenvalues -- 1.33193 1.37385 1.38745 1.39498 1.43385 Alpha virt. eigenvalues -- 1.44263 1.48972 1.58373 1.61514 1.66702 Alpha virt. eigenvalues -- 1.70512 1.74423 2.01163 2.03383 2.17360 Alpha virt. eigenvalues -- 2.68138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.439062 0.230013 0.383032 0.381726 -0.045511 -0.046203 2 C 0.230013 5.474275 -0.046947 -0.047663 0.384960 0.385053 3 H 0.383032 -0.046947 0.516525 -0.025031 0.003171 -0.002288 4 H 0.381726 -0.047663 -0.025031 0.517870 -0.003160 0.003321 5 H -0.045511 0.384960 0.003171 -0.003160 0.504992 -0.025116 6 H -0.046203 0.385053 -0.002288 0.003321 -0.025116 0.506232 7 C 0.284682 -0.076018 -0.042146 -0.042465 0.000231 -0.000584 8 C -0.077441 -0.013542 0.001048 0.000978 -0.000057 -0.000614 9 H -0.038603 0.002290 -0.000562 -0.000528 -0.000013 0.000011 10 H 0.002505 0.000131 -0.000044 -0.000043 -0.000009 0.000004 11 H -0.003393 -0.001069 0.000085 0.000079 -0.000128 0.000062 12 C -0.072444 0.271810 -0.001085 -0.000560 -0.042747 -0.043063 13 C 0.003009 -0.084292 0.000098 0.000034 -0.001532 -0.001617 14 H -0.002829 -0.041043 0.001537 0.001139 0.001712 0.001717 15 H -0.000062 0.002437 -0.000001 0.000000 -0.000020 -0.000019 16 H 0.000028 -0.001601 0.000002 0.000001 0.000748 0.000740 7 8 9 10 11 12 1 C 0.284682 -0.077441 -0.038603 0.002505 -0.003393 -0.072444 2 C -0.076018 -0.013542 0.002290 0.000131 -0.001069 0.271810 3 H -0.042146 0.001048 -0.000562 -0.000044 0.000085 -0.001085 4 H -0.042465 0.000978 -0.000528 -0.000043 0.000079 -0.000560 5 H 0.000231 -0.000057 -0.000013 -0.000009 -0.000128 -0.042747 6 H -0.000584 -0.000614 0.000011 0.000004 0.000062 -0.043063 7 C 5.233687 0.542909 0.398817 -0.045804 -0.050363 0.003935 8 C 0.542909 5.220009 -0.036050 0.391171 0.398803 0.000165 9 H 0.398817 -0.036050 0.453296 -0.002076 0.001742 -0.000031 10 H -0.045804 0.391171 -0.002076 0.468390 -0.023009 -0.000001 11 H -0.050363 0.398803 0.001742 -0.023009 0.466546 0.000162 12 C 0.003935 0.000165 -0.000031 -0.000001 0.000162 5.249516 13 C -0.000065 0.000002 0.000000 0.000000 0.000001 0.550573 14 H 0.000065 -0.000007 -0.000001 0.000000 -0.000002 0.396608 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.046718 16 H 0.000000 -0.000001 0.000000 0.000000 0.000001 -0.052991 13 14 15 16 1 C 0.003009 -0.002829 -0.000062 0.000028 2 C -0.084292 -0.041043 0.002437 -0.001601 3 H 0.000098 0.001537 -0.000001 0.000002 4 H 0.000034 0.001139 0.000000 0.000001 5 H -0.001532 0.001712 -0.000020 0.000748 6 H -0.001617 0.001717 -0.000019 0.000740 7 C -0.000065 0.000065 0.000000 0.000000 8 C 0.000002 -0.000007 0.000000 -0.000001 9 H 0.000000 -0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000001 -0.000002 0.000000 0.000001 12 C 0.550573 0.396608 -0.046718 -0.052991 13 C 5.196454 -0.034953 0.391007 0.398396 14 H -0.034953 0.455491 -0.001910 0.001887 15 H 0.391007 -0.001910 0.473297 -0.023260 16 H 0.398396 0.001887 -0.023260 0.473748 Mulliken charges: 1 1 C -0.437569 2 C -0.438793 3 H 0.212603 4 H 0.214301 5 H 0.222477 6 H 0.222363 7 C -0.206881 8 C -0.427372 9 H 0.221707 10 H 0.208785 11 H 0.210483 12 C -0.213130 13 C -0.417116 14 H 0.220590 15 H 0.205249 16 H 0.202303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010665 2 C 0.006047 7 C 0.014826 8 C -0.008104 12 C 0.007461 13 C -0.009564 Electronic spatial extent (au): = 854.7316 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1369 Y= 0.2101 Z= 0.0183 Tot= 0.2514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5610 YY= -36.2287 ZZ= -42.6767 XY= -0.4275 XZ= -0.0045 YZ= -0.1551 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5945 YY= 2.9267 ZZ= -3.5212 XY= -0.4275 XZ= -0.0045 YZ= -0.1551 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1876 YYY= -1.1094 ZZZ= 0.4661 XYY= -0.3774 XXY= -0.1008 XXZ= -0.7713 XZZ= -0.4362 YZZ= 1.1493 YYZ= -0.1202 XYZ= -0.4197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -887.7439 YYYY= -173.3946 ZZZZ= -58.5401 XXXY= 0.4794 XXXZ= -0.5417 YYYX= -0.9433 YYYZ= -0.4601 ZZZX= 0.0226 ZZZY= -0.2119 XXYY= -174.0244 XXZZ= -194.8661 YYZZ= -39.4705 XXYZ= -0.7955 YYXZ= 0.2083 ZZXY= -1.5496 N-N= 2.141416667202D+02 E-N=-9.660474013561D+02 KE= 2.307901362840D+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 -0.005469373 0.020916615 0.001455286 2 6 0.005370258 -0.028483564 -0.000366730 3 1 -0.010606812 -0.009032397 0.018244992 4 1 -0.006483902 -0.006617995 -0.020845329 5 1 0.009933531 0.011010165 -0.019086911 6 1 0.010522233 0.011773172 0.019226964 7 6 0.006054221 0.003376810 0.000621767 8 6 -0.011662339 -0.003612590 -0.000945659 9 1 0.002346320 -0.017349882 0.000068222 10 1 0.017187149 0.003172405 0.001711819 11 1 -0.009197597 0.018623629 -0.000372778 12 6 -0.003430276 -0.004283397 0.000430327 13 6 0.009948308 -0.000898087 0.000345674 14 1 -0.001304162 -0.017317174 0.000212120 15 1 -0.017137901 0.002404627 -0.000638510 16 1 0.003930341 0.016317665 -0.000061253 ------------------------------------------------------------------- Cartesian Forces: Max 0.028483564 RMS 0.011010130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026375029 RMS 0.010110180 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 0.00577 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04192 Eigenvalues --- 0.04243 0.05481 0.05528 0.09048 0.09102 Eigenvalues --- 0.12667 0.12697 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21934 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.30927 Eigenvalues --- 0.31347 0.31347 0.31350 0.31350 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-2.31899126D-02 EMin= 2.36824066D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.16215232 RMS(Int)= 0.00680123 Iteration 2 RMS(Cart)= 0.01009789 RMS(Int)= 0.00052588 Iteration 3 RMS(Cart)= 0.00002480 RMS(Int)= 0.00052576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86152 0.01540 0.00000 0.04633 0.04633 2.90785 R2 2.12055 -0.02278 0.00000 -0.06766 -0.06766 2.05288 R3 2.12055 -0.02241 0.00000 -0.06657 -0.06657 2.05399 R4 2.91018 -0.00482 0.00000 -0.01563 -0.01563 2.89454 R5 2.12049 -0.02413 0.00000 -0.07167 -0.07167 2.04882 R6 2.12050 -0.02469 0.00000 -0.07334 -0.07334 2.04716 R7 2.91018 -0.00799 0.00000 -0.02591 -0.02591 2.88427 R8 2.50562 -0.01338 0.00000 -0.02131 -0.02131 2.48431 R9 2.07542 -0.01674 0.00000 -0.04625 -0.04625 2.02917 R10 2.07542 -0.01728 0.00000 -0.04774 -0.04774 2.02768 R11 2.07542 -0.02076 0.00000 -0.05737 -0.05737 2.01804 R12 2.50562 -0.01675 0.00000 -0.02667 -0.02667 2.47895 R13 2.07542 -0.01631 0.00000 -0.04505 -0.04505 2.03036 R14 2.07542 -0.01714 0.00000 -0.04736 -0.04736 2.02806 R15 2.07542 -0.01648 0.00000 -0.04554 -0.04554 2.02988 A1 1.90927 -0.00607 0.00000 -0.01415 -0.01383 1.89544 A2 1.89327 -0.00397 0.00000 0.00154 0.00168 1.89495 A3 1.94790 0.02638 0.00000 0.11913 0.11845 2.06635 A4 1.88854 0.00167 0.00000 -0.02962 -0.03115 1.85739 A5 1.91361 -0.00886 0.00000 -0.03816 -0.03956 1.87405 A6 1.91020 -0.00974 0.00000 -0.04265 -0.04490 1.86530 A7 1.90927 -0.00015 0.00000 0.00432 0.00437 1.91364 A8 1.90922 0.00058 0.00000 0.00992 0.00998 1.91920 A9 1.94788 0.00367 0.00000 0.01488 0.01491 1.96279 A10 1.86847 0.00079 0.00000 0.00393 0.00371 1.87218 A11 1.91365 -0.00226 0.00000 -0.01547 -0.01556 1.89809 A12 1.91363 -0.00275 0.00000 -0.01795 -0.01806 1.89557 A13 2.14180 0.02300 0.00000 0.09458 0.09457 2.23637 A14 1.99956 -0.00618 0.00000 -0.01824 -0.01825 1.98131 A15 2.14183 -0.01682 0.00000 -0.07634 -0.07634 2.06549 A16 2.14180 -0.00471 0.00000 -0.02573 -0.02573 2.11607 A17 2.14183 0.00294 0.00000 0.01603 0.01603 2.15786 A18 1.99956 0.00178 0.00000 0.00970 0.00969 2.00925 A19 2.14180 0.00645 0.00000 0.02651 0.02651 2.16830 A20 1.99956 0.00298 0.00000 0.02061 0.02061 2.02016 A21 2.14183 -0.00943 0.00000 -0.04711 -0.04711 2.09472 A22 2.14180 -0.00120 0.00000 -0.00655 -0.00655 2.13525 A23 2.14183 -0.00269 0.00000 -0.01468 -0.01468 2.12715 A24 1.99956 0.00389 0.00000 0.02123 0.02123 2.02078 D1 3.07269 -0.00198 0.00000 -0.01032 -0.01071 3.06198 D2 -1.16897 -0.00078 0.00000 0.00259 0.00217 -1.16680 D3 0.95183 -0.00144 0.00000 -0.00352 -0.00390 0.94793 D4 1.01617 0.00172 0.00000 0.03233 0.03302 1.04920 D5 3.05770 0.00293 0.00000 0.04524 0.04591 3.10361 D6 -1.10468 0.00227 0.00000 0.03913 0.03983 -1.06485 D7 -1.08968 0.00002 0.00000 0.01010 0.00981 -1.07986 D8 0.95185 0.00122 0.00000 0.02300 0.02270 0.97455 D9 3.07265 0.00056 0.00000 0.01690 0.01662 3.08928 D10 0.00000 0.00093 0.00000 0.01779 0.01763 0.01763 D11 -3.14157 0.00070 0.00000 0.01172 0.01147 -3.13010 D12 2.11830 0.00462 0.00000 0.05249 0.05137 2.16967 D13 -1.02327 0.00439 0.00000 0.04642 0.04521 -0.97806 D14 -2.09593 -0.00446 0.00000 -0.03184 -0.03042 -2.12635 D15 1.04569 -0.00469 0.00000 -0.03791 -0.03659 1.00910 D16 3.14159 -0.00018 0.00000 -0.00129 -0.00127 3.14032 D17 0.00002 -0.00020 0.00000 -0.00174 -0.00173 -0.00170 D18 1.02327 -0.00087 0.00000 -0.00600 -0.00588 1.01740 D19 -2.11830 -0.00089 0.00000 -0.00645 -0.00633 -2.12463 D20 -1.02334 0.00110 0.00000 0.00881 0.00868 -1.01467 D21 2.11827 0.00108 0.00000 0.00836 0.00823 2.12650 D22 -3.14157 -0.00014 0.00000 -0.00352 -0.00345 3.13816 D23 0.00003 0.00012 0.00000 0.00123 0.00130 0.00133 D24 0.00000 0.00011 0.00000 0.00304 0.00297 0.00297 D25 -3.14159 0.00037 0.00000 0.00779 0.00772 -3.13387 D26 -3.14157 -0.00006 0.00000 -0.00117 -0.00116 3.14045 D27 0.00003 -0.00003 0.00000 -0.00065 -0.00064 -0.00061 D28 0.00000 -0.00004 0.00000 -0.00068 -0.00069 -0.00069 D29 -3.14159 -0.00001 0.00000 -0.00016 -0.00017 3.14143 Item Value Threshold Converged? Maximum Force 0.026375 0.000450 NO RMS Force 0.010110 0.000300 NO Maximum Displacement 0.671021 0.001800 NO RMS Displacement 0.158452 0.001200 NO Predicted change in Energy=-1.263511D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168448 1.653831 -0.121768 2 6 0 -2.509533 0.263819 -0.083099 3 1 0 -2.736910 2.219138 -0.942949 4 1 0 -2.906782 2.186443 0.788867 5 1 0 -2.869380 -0.286248 0.779111 6 1 0 -2.787346 -0.301808 -0.964262 7 6 0 -4.691644 1.734204 -0.261775 8 6 0 -5.553099 0.744180 -0.339373 9 1 0 -5.066756 2.739896 -0.291690 10 1 0 -6.605950 0.928671 -0.433184 11 1 0 -5.274146 -0.286255 -0.310994 12 6 0 -0.986789 0.342060 -0.014657 13 6 0 -0.195337 -0.703173 0.029202 14 1 0 -0.570358 1.332438 -0.003751 15 1 0 0.873030 -0.612778 0.075914 16 1 0 -0.579385 -1.706294 0.020004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538765 0.000000 3 H 1.086340 2.148096 0.000000 4 H 1.086923 2.148166 1.740434 0.000000 5 H 2.159845 1.084190 3.043024 2.472993 0.000000 6 H 2.163229 1.083311 2.521540 3.046165 1.745371 7 C 1.531727 2.637340 2.126063 2.119930 2.913128 8 C 2.561519 3.091880 3.235850 3.218081 3.084662 9 H 2.193623 3.565650 2.474572 2.477782 3.890067 10 H 3.526933 4.164759 4.110308 4.093806 4.111890 11 H 2.869444 2.828004 3.621316 3.595601 2.640309 12 C 2.547911 1.526288 2.729116 2.780966 2.137519 13 C 3.797058 2.510615 3.993066 4.034712 2.808325 14 H 2.620552 2.215546 2.522356 2.610832 2.918651 15 H 4.637903 3.497920 4.699947 4.757197 3.821876 16 H 4.244265 2.759972 4.581617 4.600145 2.799437 6 7 8 9 10 6 H 0.000000 7 C 2.874923 0.000000 8 C 3.022246 1.314638 0.000000 9 H 3.860055 1.073788 2.054674 0.000000 10 H 4.046957 2.083946 1.073001 2.381108 0.000000 11 H 2.571221 2.103327 1.067903 3.033311 1.806842 12 C 2.135023 3.965486 4.595469 4.740516 5.665178 13 C 2.804741 5.122719 5.562040 5.973978 6.631189 14 H 2.916912 4.148854 5.028559 4.720322 6.064306 15 H 3.817987 6.048798 6.580953 6.830565 7.653129 16 H 2.795792 5.369087 5.556240 6.324734 6.593019 11 12 13 14 15 11 H 0.000000 12 C 4.343274 0.000000 13 C 5.107235 1.311805 0.000000 14 H 4.983994 1.074422 2.070131 0.000000 15 H 6.167990 2.092569 1.073202 2.423548 0.000000 16 H 4.915979 2.088764 1.074165 3.038839 1.818905 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 -0.625894 0.832874 0.018227 2 6 0 0.456031 -0.261257 0.028873 3 1 0 -0.458170 1.477699 -0.839795 4 1 0 -0.497565 1.455228 0.900049 5 1 0 0.353394 -0.866638 0.922432 6 1 0 0.325264 -0.918981 -0.821928 7 6 0 -2.095848 0.403381 -0.012757 8 6 0 -2.585231 -0.816773 -0.014124 9 1 0 -2.783051 1.228297 -0.029715 10 1 0 -3.643659 -0.991840 -0.034400 11 1 0 -1.980518 -1.696673 0.008581 12 6 0 1.868656 0.315139 -0.013715 13 6 0 2.961905 -0.409869 -0.012300 14 1 0 1.934571 1.387027 -0.046793 15 1 0 3.941210 0.027992 -0.043983 16 1 0 2.930805 -1.483087 0.020326 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3520764 1.4678616 1.3333779 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 213.0591701813 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= 8.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.003014 -0.000173 0.007745 Ang= -0.95 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=4722521. 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) = -231.686079610 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005694597 0.004889800 0.000076956 2 6 -0.002884359 -0.004153894 0.000253783 3 1 0.000464356 0.000770588 -0.000678449 4 1 0.001509896 0.000694690 0.000268378 5 1 -0.001625745 0.000053366 0.000511547 6 1 -0.001839751 0.000302999 -0.001461285 7 6 0.009839580 -0.004703619 0.000763088 8 6 -0.001026260 -0.000570205 0.000190173 9 1 0.000475475 0.002473095 -0.000190929 10 1 -0.000439509 0.001191819 -0.000044539 11 1 0.003544934 -0.003594708 0.000038964 12 6 -0.006874019 0.005627995 0.000046225 13 6 0.003505168 -0.004305477 0.000166437 14 1 0.001709148 0.000962205 0.000079911 15 1 -0.000070019 0.001203376 -0.000009816 16 1 -0.000594297 -0.000842031 -0.000010442 ------------------------------------------------------------------- Cartesian Forces: Max 0.009839580 RMS 0.002758237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015227004 RMS 0.003168213 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= -8.66D-03 DEPred=-1.26D-02 R= 6.85D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0591D-01 Trust test= 6.85D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00579 0.01424 0.01426 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.03525 Eigenvalues --- 0.04115 0.05426 0.05434 0.09320 0.10225 Eigenvalues --- 0.12787 0.13394 0.15717 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16113 0.21674 0.21969 Eigenvalues --- 0.22004 0.25656 0.26687 0.28572 0.30952 Eigenvalues --- 0.31347 0.31348 0.31349 0.32558 0.33755 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.38493 Eigenvalues --- 0.60411 0.61237 RFO step: Lambda=-1.37064433D-03 EMin= 2.36824034D-03 Quartic linear search produced a step of -0.18386. Iteration 1 RMS(Cart)= 0.05731325 RMS(Int)= 0.00067710 Iteration 2 RMS(Cart)= 0.00101321 RMS(Int)= 0.00007371 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00007371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90785 -0.00268 -0.00852 0.00389 -0.00463 2.90321 R2 2.05288 0.00110 0.01244 -0.01314 -0.00070 2.05219 R3 2.05399 0.00093 0.01224 -0.01332 -0.00108 2.05291 R4 2.89454 -0.01267 0.00287 -0.03975 -0.03687 2.85767 R5 2.04882 0.00092 0.01318 -0.01455 -0.00137 2.04745 R6 2.04716 0.00150 0.01348 -0.01343 0.00005 2.04721 R7 2.88427 -0.00217 0.00476 -0.01228 -0.00751 2.87675 R8 2.48431 0.00087 0.00392 -0.00396 -0.00005 2.48426 R9 2.02917 0.00216 0.00850 -0.00579 0.00272 2.03188 R10 2.02768 0.00064 0.00878 -0.00978 -0.00100 2.02668 R11 2.01804 0.00440 0.01055 -0.00305 0.00750 2.02555 R12 2.47895 0.00486 0.00490 0.00013 0.00503 2.48398 R13 2.03036 0.00155 0.00828 -0.00696 0.00133 2.03169 R14 2.02806 0.00003 0.00871 -0.01115 -0.00244 2.02562 R15 2.02988 0.00100 0.00837 -0.00839 -0.00002 2.02986 A1 1.89544 0.00435 0.00254 0.00898 0.01133 1.90676 A2 1.89495 0.00371 -0.00031 0.01120 0.01093 1.90588 A3 2.06635 -0.01523 -0.02178 -0.03240 -0.05408 2.01228 A4 1.85739 -0.00215 0.00573 -0.00119 0.00454 1.86193 A5 1.87405 0.00475 0.00727 0.00477 0.01213 1.88618 A6 1.86530 0.00552 0.00826 0.01108 0.01969 1.88500 A7 1.91364 0.00027 -0.00080 -0.00295 -0.00373 1.90991 A8 1.91920 -0.00041 -0.00183 -0.00625 -0.00805 1.91115 A9 1.96279 -0.00371 -0.00274 -0.01115 -0.01389 1.94890 A10 1.87218 -0.00030 -0.00068 0.00355 0.00278 1.87496 A11 1.89809 0.00188 0.00286 0.00750 0.01030 1.90839 A12 1.89557 0.00245 0.00332 0.01022 0.01347 1.90903 A13 2.23637 -0.00680 -0.01739 -0.00309 -0.02048 2.21589 A14 1.98131 0.00209 0.00335 0.00152 0.00487 1.98618 A15 2.06549 0.00471 0.01404 0.00159 0.01562 2.08111 A16 2.11607 0.00017 0.00473 -0.00496 -0.00024 2.11583 A17 2.15786 -0.00257 -0.00295 -0.00937 -0.01232 2.14554 A18 2.00925 0.00240 -0.00178 0.01435 0.01257 2.02181 A19 2.16830 0.00028 -0.00487 0.00718 0.00231 2.17061 A20 2.02016 0.00108 -0.00379 0.01029 0.00650 2.02667 A21 2.09472 -0.00136 0.00866 -0.01748 -0.00881 2.08591 A22 2.13525 -0.00146 0.00120 -0.00886 -0.00766 2.12759 A23 2.12715 0.00047 0.00270 -0.00096 0.00174 2.12889 A24 2.02078 0.00099 -0.00390 0.00982 0.00591 2.02670 D1 3.06198 0.00133 0.00197 0.02413 0.02619 3.08817 D2 -1.16680 0.00089 -0.00040 0.02298 0.02263 -1.14416 D3 0.94793 0.00123 0.00072 0.02409 0.02489 0.97283 D4 1.04920 -0.00041 -0.00607 0.01482 0.00863 1.05782 D5 3.10361 -0.00085 -0.00844 0.01367 0.00507 3.10868 D6 -1.06485 -0.00052 -0.00732 0.01478 0.00733 -1.05752 D7 -1.07986 0.00015 -0.00180 0.01412 0.01238 -1.06748 D8 0.97455 -0.00029 -0.00417 0.01297 0.00883 0.98337 D9 3.08928 0.00005 -0.00306 0.01408 0.01109 3.10036 D10 0.01763 -0.00008 -0.00324 -0.00893 -0.01222 0.00542 D11 -3.13010 0.00002 -0.00211 -0.00448 -0.00663 -3.13673 D12 2.16967 -0.00126 -0.00944 -0.01639 -0.02569 2.14398 D13 -0.97806 -0.00116 -0.00831 -0.01194 -0.02010 -0.99817 D14 -2.12635 0.00113 0.00559 -0.01024 -0.00475 -2.13110 D15 1.00910 0.00123 0.00673 -0.00579 0.00084 1.00994 D16 3.14032 0.00016 0.00023 0.00170 0.00194 -3.14092 D17 -0.00170 0.00016 0.00032 0.00164 0.00197 0.00027 D18 1.01740 0.00093 0.00108 0.00751 0.00864 1.02604 D19 -2.12463 0.00093 0.00116 0.00745 0.00867 -2.11596 D20 -1.01467 -0.00108 -0.00160 -0.00638 -0.00804 -1.02270 D21 2.12650 -0.00108 -0.00151 -0.00644 -0.00801 2.11848 D22 3.13816 0.00005 0.00063 0.00230 0.00294 3.14110 D23 0.00133 -0.00020 -0.00024 -0.00323 -0.00347 -0.00214 D24 0.00297 -0.00004 -0.00055 -0.00233 -0.00288 0.00009 D25 -3.13387 -0.00029 -0.00142 -0.00786 -0.00928 3.14003 D26 3.14045 0.00000 0.00021 -0.00011 0.00011 3.14056 D27 -0.00061 -0.00001 0.00012 -0.00029 -0.00018 -0.00079 D28 -0.00069 0.00000 0.00013 -0.00005 0.00008 -0.00061 D29 3.14143 -0.00001 0.00003 -0.00024 -0.00021 3.14122 Item Value Threshold Converged? Maximum Force 0.015227 0.000450 NO RMS Force 0.003168 0.000300 NO Maximum Displacement 0.254506 0.001800 NO RMS Displacement 0.057624 0.001200 NO Predicted change in Energy=-1.072044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.158032 1.693127 -0.123650 2 6 0 -2.541033 0.286616 -0.087581 3 1 0 -2.732592 2.249539 -0.953552 4 1 0 -2.884456 2.226586 0.782296 5 1 0 -2.923021 -0.252616 0.771027 6 1 0 -2.838274 -0.261507 -0.973487 7 6 0 -4.664049 1.734907 -0.253893 8 6 0 -5.479531 0.706738 -0.331784 9 1 0 -5.069732 2.730279 -0.281529 10 1 0 -6.539421 0.843307 -0.422239 11 1 0 -5.139467 -0.309554 -0.311367 12 6 0 -1.021507 0.341251 -0.013501 13 6 0 -0.242151 -0.716424 0.028314 14 1 0 -0.583476 1.322941 0.004060 15 1 0 0.825211 -0.631925 0.079245 16 1 0 -0.637300 -1.715142 0.013235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536315 0.000000 3 H 1.085970 2.153989 0.000000 4 H 1.086352 2.153627 1.742630 0.000000 5 H 2.154436 1.083464 3.044868 2.479527 0.000000 6 H 2.155241 1.083338 2.513348 3.045572 1.746594 7 C 1.512215 2.575345 2.117757 2.117165 2.834058 8 C 2.530937 2.978407 3.211309 3.207106 2.944877 9 H 2.180644 3.521850 2.478902 2.482109 3.822814 10 H 3.499305 4.050803 4.092888 4.089393 3.962736 11 H 2.823483 2.675324 3.571332 3.565555 2.467277 12 C 2.530700 1.522312 2.730031 2.767374 2.141009 13 C 3.785683 2.510853 3.995409 4.026359 2.820249 14 H 2.604167 2.216844 2.528696 2.591666 2.923027 15 H 4.616628 3.493300 4.693342 4.735714 3.830363 16 H 4.241359 2.764308 4.587332 4.601997 2.817402 6 7 8 9 10 6 H 0.000000 7 C 2.799453 0.000000 8 C 2.885398 1.314614 0.000000 9 H 3.795918 1.075226 2.065231 0.000000 10 H 3.901663 2.083341 1.072473 2.395923 0.000000 11 H 2.395037 2.099796 1.071872 3.040780 1.816934 12 C 2.141386 3.907451 4.484291 4.708230 5.555763 13 C 2.819647 5.063778 5.439230 5.939807 6.503181 14 H 2.924070 4.109419 4.946095 4.710484 5.990413 15 H 3.829696 5.987056 6.458385 6.795949 7.527655 16 H 2.816196 5.309322 5.425104 6.284514 6.447506 11 12 13 14 15 11 H 0.000000 12 C 4.179698 0.000000 13 C 4.925915 1.314466 0.000000 14 H 4.849906 1.075125 2.067873 0.000000 15 H 5.986141 2.089507 1.071912 2.410716 0.000000 16 H 4.727638 2.092147 1.074154 3.038573 1.821168 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 -0.635010 0.867594 0.012955 2 6 0 0.420856 -0.248314 0.025678 3 1 0 -0.475159 1.501865 -0.853924 4 1 0 -0.500695 1.496499 0.888510 5 1 0 0.297844 -0.850741 0.917778 6 1 0 0.270515 -0.898179 -0.827958 7 6 0 -2.072041 0.397201 -0.008597 8 6 0 -2.496524 -0.846992 -0.011627 9 1 0 -2.790315 1.197210 -0.021945 10 1 0 -3.543902 -1.077109 -0.027221 11 1 0 -1.833298 -1.688963 -0.000412 12 6 0 1.834548 0.315197 -0.011225 13 6 0 2.925737 -0.417692 -0.009826 14 1 0 1.916315 1.386812 -0.040340 15 1 0 3.903146 0.021511 -0.037551 16 1 0 2.890148 -1.490871 0.018920 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9224952 1.5246141 1.3744749 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 214.5869047335 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= 7.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000870 0.000026 -0.002780 Ang= 0.33 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=4722575. 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) = -231.687246900 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0016 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 -0.002662358 -0.000369912 -0.000021176 2 6 0.002388119 0.000616367 0.000247843 3 1 0.001129058 0.000380952 -0.000774106 4 1 0.001311525 0.000391237 0.000596024 5 1 -0.000739665 -0.000273462 0.000869398 6 1 -0.000193998 -0.000069841 -0.001169223 7 6 0.002003858 0.001054539 0.000277171 8 6 -0.001350869 -0.001331171 -0.000234938 9 1 -0.001462516 0.000666180 -0.000045824 10 1 -0.000740392 0.000241724 -0.000060568 11 1 0.000469594 -0.000465486 0.000177523 12 6 -0.002236675 -0.000169888 0.000027576 13 6 0.000883902 -0.001071805 0.000047588 14 1 0.000561981 0.000752060 0.000028265 15 1 0.001043533 0.000381092 0.000066579 16 1 -0.000405097 -0.000732586 -0.000032132 ------------------------------------------------------------------- Cartesian Forces: Max 0.002662358 RMS 0.000943313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002229069 RMS 0.000675437 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.17D-03 DEPred=-1.07D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 8.4853D-01 3.1550D-01 Trust test= 1.09D+00 RLast= 1.05D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00575 0.01412 0.01435 Eigenvalues --- 0.03069 0.03069 0.03069 0.03073 0.03822 Eigenvalues --- 0.04202 0.05480 0.05496 0.09013 0.09686 Eigenvalues --- 0.12697 0.13091 0.15405 0.16000 0.16000 Eigenvalues --- 0.16000 0.16031 0.16234 0.21454 0.21989 Eigenvalues --- 0.22088 0.25294 0.28341 0.29704 0.31342 Eigenvalues --- 0.31346 0.31349 0.31467 0.33174 0.33835 Eigenvalues --- 0.33875 0.33875 0.33875 0.34009 0.35996 Eigenvalues --- 0.60382 0.60827 RFO step: Lambda=-1.63925279D-04 EMin= 2.36808131D-03 Quartic linear search produced a step of 0.00921. Iteration 1 RMS(Cart)= 0.02331985 RMS(Int)= 0.00020280 Iteration 2 RMS(Cart)= 0.00029759 RMS(Int)= 0.00000826 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90321 0.00105 -0.00004 0.00312 0.00307 2.90629 R2 2.05219 0.00123 -0.00001 0.00387 0.00387 2.05605 R3 2.05291 0.00102 -0.00001 0.00320 0.00319 2.05610 R4 2.85767 0.00107 -0.00034 0.00241 0.00207 2.85974 R5 2.04745 0.00109 -0.00001 0.00340 0.00339 2.05084 R6 2.04721 0.00104 0.00000 0.00333 0.00333 2.05054 R7 2.87675 -0.00018 -0.00007 -0.00085 -0.00092 2.87584 R8 2.48426 0.00223 0.00000 0.00365 0.00365 2.48791 R9 2.03188 0.00117 0.00003 0.00352 0.00355 2.03543 R10 2.02668 0.00077 -0.00001 0.00223 0.00222 2.02890 R11 2.02555 0.00059 0.00007 0.00203 0.00210 2.02765 R12 2.48398 0.00205 0.00005 0.00355 0.00359 2.48757 R13 2.03169 0.00092 0.00001 0.00274 0.00275 2.03444 R14 2.02562 0.00107 -0.00002 0.00306 0.00304 2.02866 R15 2.02986 0.00083 0.00000 0.00245 0.00245 2.03230 A1 1.90676 -0.00039 0.00010 -0.00405 -0.00395 1.90281 A2 1.90588 -0.00036 0.00010 -0.00393 -0.00382 1.90206 A3 2.01228 -0.00042 -0.00050 -0.00274 -0.00323 2.00905 A4 1.86193 -0.00019 0.00004 -0.00384 -0.00385 1.85808 A5 1.88618 0.00071 0.00011 0.00734 0.00744 1.89362 A6 1.88500 0.00067 0.00018 0.00724 0.00741 1.89241 A7 1.90991 -0.00063 -0.00003 -0.00403 -0.00408 1.90584 A8 1.91115 -0.00064 -0.00007 -0.00458 -0.00466 1.90648 A9 1.94890 0.00134 -0.00013 0.00551 0.00539 1.95429 A10 1.87496 0.00039 0.00003 0.00193 0.00194 1.87690 A11 1.90839 -0.00024 0.00009 0.00073 0.00083 1.90922 A12 1.90903 -0.00026 0.00012 0.00033 0.00046 1.90949 A13 2.21589 -0.00047 -0.00019 -0.00279 -0.00298 2.21291 A14 1.98618 0.00135 0.00004 0.00808 0.00813 1.99431 A15 2.08111 -0.00088 0.00014 -0.00530 -0.00515 2.07596 A16 2.11583 0.00001 0.00000 0.00005 0.00005 2.11588 A17 2.14554 -0.00032 -0.00011 -0.00237 -0.00248 2.14306 A18 2.02181 0.00031 0.00012 0.00232 0.00244 2.02425 A19 2.17061 0.00075 0.00002 0.00341 0.00343 2.17404 A20 2.02667 -0.00016 0.00006 -0.00012 -0.00006 2.02660 A21 2.08591 -0.00058 -0.00008 -0.00328 -0.00336 2.08254 A22 2.12759 -0.00033 -0.00007 -0.00228 -0.00235 2.12525 A23 2.12889 0.00005 0.00002 0.00038 0.00040 2.12929 A24 2.02670 0.00027 0.00005 0.00190 0.00195 2.02865 D1 3.08817 -0.00002 0.00024 0.02626 0.02650 3.11467 D2 -1.14416 -0.00029 0.00021 0.02358 0.02379 -1.12037 D3 0.97283 -0.00018 0.00023 0.02448 0.02472 0.99754 D4 1.05782 0.00063 0.00008 0.03535 0.03542 1.09324 D5 3.10868 0.00036 0.00005 0.03266 0.03271 3.14139 D6 -1.05752 0.00048 0.00007 0.03357 0.03363 -1.02388 D7 -1.06748 0.00032 0.00011 0.03081 0.03092 -1.03656 D8 0.98337 0.00005 0.00008 0.02813 0.02822 1.01159 D9 3.10036 0.00016 0.00010 0.02903 0.02914 3.12950 D10 0.00542 0.00006 -0.00011 0.01689 0.01678 0.02220 D11 -3.13673 0.00001 -0.00006 0.01384 0.01377 -3.12296 D12 2.14398 -0.00019 -0.00024 0.01536 0.01511 2.15910 D13 -0.99817 -0.00023 -0.00019 0.01231 0.01211 -0.98606 D14 -2.13110 0.00029 -0.00004 0.01833 0.01830 -2.11279 D15 1.00994 0.00025 0.00001 0.01528 0.01530 1.02523 D16 -3.14092 0.00001 0.00002 0.00214 0.00215 -3.13877 D17 0.00027 0.00002 0.00002 0.00267 0.00269 0.00295 D18 1.02604 0.00008 0.00008 0.00313 0.00320 1.02924 D19 -2.11596 0.00009 0.00008 0.00366 0.00374 -2.11222 D20 -1.02270 -0.00009 -0.00007 0.00019 0.00012 -1.02259 D21 2.11848 -0.00009 -0.00007 0.00072 0.00065 2.11913 D22 3.14110 -0.00002 0.00003 -0.00164 -0.00160 3.13949 D23 -0.00214 0.00010 -0.00003 0.00210 0.00208 -0.00006 D24 0.00009 0.00002 -0.00003 0.00156 0.00153 0.00161 D25 3.14003 0.00014 -0.00009 0.00530 0.00521 -3.13794 D26 3.14056 0.00002 0.00000 0.00075 0.00076 3.14131 D27 -0.00079 0.00002 0.00000 0.00069 0.00069 -0.00010 D28 -0.00061 0.00001 0.00000 0.00020 0.00020 -0.00041 D29 3.14122 0.00001 0.00000 0.00014 0.00014 3.14136 Item Value Threshold Converged? Maximum Force 0.002229 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.068865 0.001800 NO RMS Displacement 0.023363 0.001200 NO Predicted change in Energy=-8.352955D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.158132 1.700078 -0.136511 2 6 0 -2.539963 0.292126 -0.108229 3 1 0 -2.732374 2.257686 -0.968125 4 1 0 -2.871668 2.230585 0.769213 5 1 0 -2.942447 -0.257405 0.736642 6 1 0 -2.823343 -0.240859 -1.009929 7 6 0 -4.666285 1.736992 -0.255777 8 6 0 -5.478320 0.702240 -0.312118 9 1 0 -5.083252 2.729431 -0.292575 10 1 0 -6.540834 0.832303 -0.394988 11 1 0 -5.130245 -0.312115 -0.277140 12 6 0 -1.022412 0.338531 -0.004105 13 6 0 -0.243793 -0.722132 0.035505 14 1 0 -0.580102 1.319121 0.038686 15 1 0 0.823816 -0.637100 0.109171 16 1 0 -0.639476 -1.721358 -0.004125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537941 0.000000 3 H 1.088016 2.154036 0.000000 4 H 1.088042 2.153499 1.743124 0.000000 5 H 2.154218 1.085259 3.045660 2.489210 0.000000 6 H 2.154572 1.085098 2.500550 3.045606 1.750706 7 C 1.513311 2.575006 2.125693 2.124827 2.816759 8 C 2.531756 2.973837 3.223348 3.209323 2.907141 9 H 2.188609 3.527429 2.491091 2.503467 3.816218 10 H 3.501788 4.047344 4.106650 4.095527 3.926378 11 H 2.820980 2.665183 3.582056 3.558279 2.411889 12 C 2.536266 1.521827 2.745262 2.756381 2.142517 13 C 3.793424 2.514314 4.009941 4.020272 2.826711 14 H 2.611907 2.217511 2.554770 2.572102 2.924594 15 H 4.623707 3.496531 4.710290 4.723967 3.837007 16 H 4.250574 2.770705 4.598077 4.604192 2.827644 6 7 8 9 10 6 H 0.000000 7 C 2.806613 0.000000 8 C 2.902633 1.316544 0.000000 9 H 3.800580 1.077103 2.065421 0.000000 10 H 3.917853 2.086092 1.073649 2.394604 0.000000 11 H 2.421540 2.101085 1.072984 3.041949 1.820259 12 C 2.142598 3.911118 4.481325 4.721233 5.554240 13 C 2.824647 5.068586 5.435986 5.953258 6.500332 14 H 2.926646 4.118035 4.949358 4.730440 5.996282 15 H 3.835512 5.992554 6.456642 6.810901 7.526712 16 H 2.823613 5.314010 5.420617 6.296020 6.442048 11 12 13 14 15 11 H 0.000000 12 C 4.167995 0.000000 13 C 4.913581 1.316367 0.000000 14 H 4.844015 1.076581 2.068774 0.000000 15 H 5.975424 2.091230 1.073520 2.408890 0.000000 16 H 4.714606 2.095180 1.075448 3.041360 1.824740 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 -0.638753 0.872914 0.006035 2 6 0 0.419248 -0.243279 0.003176 3 1 0 -0.479468 1.514746 -0.857944 4 1 0 -0.492184 1.497168 0.885045 5 1 0 0.279921 -0.869259 0.878689 6 1 0 0.276666 -0.868700 -0.872013 7 6 0 -2.075013 0.396397 -0.008177 8 6 0 -2.491517 -0.852493 0.001014 9 1 0 -2.804210 1.188964 -0.024292 10 1 0 -3.538468 -1.090236 -0.008733 11 1 0 -1.819727 -1.688927 0.020300 12 6 0 1.835233 0.314339 0.000919 13 6 0 2.927285 -0.420652 -0.004777 14 1 0 1.921979 1.387413 0.004431 15 1 0 3.905768 0.020953 -0.006400 16 1 0 2.890822 -1.495476 -0.008227 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8545879 1.5244235 1.3733287 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 214.4129110872 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= 7.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001658 0.000054 -0.000343 Ang= -0.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722575. 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) = -231.687326130 A.U. after 10 cycles NFock= 10 Conv=0.89D-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 -0.000241033 0.000346499 -0.000058767 2 6 0.000670761 -0.000597269 0.000160985 3 1 -0.000239751 -0.000147927 0.000070687 4 1 -0.000031753 0.000031571 -0.000142640 5 1 0.000122081 0.000004587 -0.000228652 6 1 0.000052493 0.000064412 0.000120787 7 6 0.000252778 0.000496764 0.000198010 8 6 0.000000873 -0.000282242 0.000076988 9 1 -0.000045014 -0.000340020 -0.000089679 10 1 0.000225613 0.000056474 0.000016135 11 1 -0.000177720 0.000295710 -0.000160802 12 6 -0.000236587 -0.000323291 0.000076225 13 6 -0.000218260 0.000186820 -0.000032900 14 1 0.000036760 -0.000080815 -0.000000051 15 1 -0.000207494 0.000087178 -0.000002396 16 1 0.000036253 0.000201552 -0.000003931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670761 RMS 0.000219867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614741 RMS 0.000175557 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.92D-05 DEPred=-8.35D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 9.97D-02 DXNew= 8.4853D-01 2.9913D-01 Trust test= 9.49D-01 RLast= 9.97D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00236 0.00246 0.00524 0.01410 0.01436 Eigenvalues --- 0.03068 0.03069 0.03069 0.03103 0.03829 Eigenvalues --- 0.04177 0.05490 0.05508 0.09040 0.09695 Eigenvalues --- 0.12715 0.13076 0.14554 0.16000 0.16000 Eigenvalues --- 0.16002 0.16099 0.16169 0.21477 0.21978 Eigenvalues --- 0.22257 0.25535 0.28230 0.29557 0.31304 Eigenvalues --- 0.31346 0.31348 0.31780 0.33152 0.33819 Eigenvalues --- 0.33850 0.33875 0.33875 0.35146 0.36510 Eigenvalues --- 0.60578 0.62770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.09296032D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96066 0.03934 Iteration 1 RMS(Cart)= 0.00754915 RMS(Int)= 0.00003904 Iteration 2 RMS(Cart)= 0.00007401 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90629 0.00052 -0.00012 0.00209 0.00197 2.90826 R2 2.05605 -0.00022 -0.00015 -0.00032 -0.00047 2.05558 R3 2.05610 -0.00011 -0.00013 -0.00007 -0.00019 2.05591 R4 2.85974 -0.00025 -0.00008 -0.00113 -0.00121 2.85854 R5 2.05084 -0.00023 -0.00013 -0.00041 -0.00054 2.05030 R6 2.05054 -0.00015 -0.00013 -0.00015 -0.00028 2.05025 R7 2.87584 -0.00058 0.00004 -0.00226 -0.00222 2.87361 R8 2.48791 -0.00008 -0.00014 0.00031 0.00017 2.48808 R9 2.03543 -0.00029 -0.00014 -0.00041 -0.00055 2.03488 R10 2.02890 -0.00022 -0.00009 -0.00044 -0.00053 2.02838 R11 2.02765 -0.00034 -0.00008 -0.00071 -0.00080 2.02685 R12 2.48757 -0.00061 -0.00014 -0.00049 -0.00063 2.48694 R13 2.03444 -0.00006 -0.00011 0.00013 0.00002 2.03446 R14 2.02866 -0.00020 -0.00012 -0.00029 -0.00041 2.02825 R15 2.03230 -0.00020 -0.00010 -0.00034 -0.00044 2.03187 A1 1.90281 -0.00005 0.00016 -0.00052 -0.00037 1.90245 A2 1.90206 -0.00007 0.00015 -0.00016 -0.00001 1.90205 A3 2.00905 0.00040 0.00013 0.00076 0.00088 2.00993 A4 1.85808 0.00006 0.00015 -0.00031 -0.00015 1.85793 A5 1.89362 -0.00022 -0.00029 -0.00047 -0.00077 1.89285 A6 1.89241 -0.00015 -0.00029 0.00063 0.00034 1.89275 A7 1.90584 0.00016 0.00016 0.00056 0.00072 1.90656 A8 1.90648 0.00002 0.00018 -0.00071 -0.00052 1.90596 A9 1.95429 -0.00017 -0.00021 -0.00013 -0.00034 1.95394 A10 1.87690 -0.00005 -0.00008 -0.00002 -0.00010 1.87681 A11 1.90922 -0.00003 -0.00003 -0.00022 -0.00025 1.90897 A12 1.90949 0.00008 -0.00002 0.00052 0.00050 1.90999 A13 2.21291 0.00012 0.00012 -0.00001 0.00011 2.21302 A14 1.99431 0.00012 -0.00032 0.00199 0.00166 1.99597 A15 2.07596 -0.00024 0.00020 -0.00197 -0.00177 2.07419 A16 2.11588 -0.00017 0.00000 -0.00104 -0.00105 2.11483 A17 2.14306 0.00017 0.00010 0.00052 0.00062 2.14367 A18 2.02425 0.00000 -0.00010 0.00053 0.00043 2.02468 A19 2.17404 -0.00002 -0.00013 0.00048 0.00034 2.17438 A20 2.02660 0.00008 0.00000 0.00055 0.00055 2.02715 A21 2.08254 -0.00006 0.00013 -0.00102 -0.00089 2.08165 A22 2.12525 -0.00011 0.00009 -0.00112 -0.00102 2.12422 A23 2.12929 0.00001 -0.00002 0.00015 0.00013 2.12942 A24 2.02865 0.00010 -0.00008 0.00097 0.00089 2.02954 D1 3.11467 0.00003 -0.00104 0.00923 0.00819 3.12285 D2 -1.12037 0.00006 -0.00094 0.00912 0.00818 -1.11219 D3 0.99754 0.00007 -0.00097 0.00920 0.00823 1.00578 D4 1.09324 0.00002 -0.00139 0.00997 0.00857 1.10181 D5 3.14139 0.00006 -0.00129 0.00986 0.00857 -3.13323 D6 -1.02388 0.00006 -0.00132 0.00994 0.00862 -1.01526 D7 -1.03656 -0.00002 -0.00122 0.00874 0.00752 -1.02904 D8 1.01159 0.00002 -0.00111 0.00863 0.00752 1.01911 D9 3.12950 0.00002 -0.00115 0.00871 0.00757 3.13707 D10 0.02220 -0.00006 -0.00066 -0.01809 -0.01875 0.00345 D11 -3.12296 0.00000 -0.00054 -0.01407 -0.01461 -3.13757 D12 2.15910 -0.00002 -0.00059 -0.01861 -0.01920 2.13989 D13 -0.98606 0.00004 -0.00048 -0.01459 -0.01506 -1.00112 D14 -2.11279 -0.00014 -0.00072 -0.01889 -0.01961 -2.13240 D15 1.02523 -0.00008 -0.00060 -0.01487 -0.01547 1.00977 D16 -3.13877 0.00004 -0.00008 0.00437 0.00428 -3.13448 D17 0.00295 0.00004 -0.00011 0.00413 0.00402 0.00698 D18 1.02924 -0.00002 -0.00013 0.00390 0.00377 1.03302 D19 -2.11222 -0.00003 -0.00015 0.00366 0.00351 -2.10871 D20 -1.02259 0.00001 0.00000 0.00375 0.00374 -1.01885 D21 2.11913 0.00001 -0.00003 0.00351 0.00348 2.12261 D22 3.13949 0.00003 0.00006 0.00212 0.00218 -3.14151 D23 -0.00006 -0.00009 -0.00008 -0.00139 -0.00147 -0.00154 D24 0.00161 -0.00003 -0.00006 -0.00207 -0.00213 -0.00052 D25 -3.13794 -0.00016 -0.00020 -0.00558 -0.00578 3.13946 D26 3.14131 0.00001 -0.00003 0.00024 0.00021 3.14152 D27 -0.00010 0.00001 -0.00003 0.00018 0.00015 0.00005 D28 -0.00041 0.00001 -0.00001 0.00048 0.00048 0.00007 D29 3.14136 0.00001 -0.00001 0.00042 0.00042 -3.14141 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.034422 0.001800 NO RMS Displacement 0.007555 0.001200 NO Predicted change in Energy=-7.382115D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.158059 1.699551 -0.139987 2 6 0 -2.539497 0.290741 -0.106686 3 1 0 -2.737880 2.251135 -0.978106 4 1 0 -2.864931 2.236050 0.759934 5 1 0 -2.941909 -0.256463 0.739363 6 1 0 -2.822642 -0.244698 -1.006822 7 6 0 -4.666263 1.737297 -0.249865 8 6 0 -5.478424 0.703002 -0.314292 9 1 0 -5.085018 2.729002 -0.276046 10 1 0 -6.540883 0.834848 -0.391246 11 1 0 -5.130572 -0.311410 -0.295355 12 6 0 -1.023197 0.337966 -0.001898 13 6 0 -0.243764 -0.721708 0.037074 14 1 0 -0.580965 1.318561 0.041818 15 1 0 0.823407 -0.634634 0.111500 16 1 0 -0.638232 -1.721117 -0.003792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538984 0.000000 3 H 1.087768 2.154501 0.000000 4 H 1.087939 2.154335 1.742743 0.000000 5 H 2.155450 1.084973 3.046207 2.493785 0.000000 6 H 2.154997 1.084948 2.497437 3.045870 1.750292 7 C 1.512673 2.576074 2.124389 2.124440 2.815501 8 C 2.531321 2.974954 3.216823 3.214739 2.909410 9 H 2.188939 3.528948 2.496058 2.499009 3.812738 10 H 3.500620 4.048224 4.100378 4.098927 3.927066 11 H 2.821155 2.666806 3.571802 3.568798 2.421551 12 C 2.535866 1.520649 2.748334 2.752289 2.141090 13 C 3.793015 2.513187 4.011110 4.017632 2.826596 14 H 2.611440 2.216825 2.561683 2.563976 2.922554 15 H 4.622092 3.494717 4.711440 4.718593 3.835991 16 H 4.250770 2.770012 4.597455 4.604414 2.829208 6 7 8 9 10 6 H 0.000000 7 C 2.810734 0.000000 8 C 2.903603 1.316633 0.000000 9 H 3.807265 1.076810 2.064196 0.000000 10 H 3.920416 2.085330 1.073370 2.391784 0.000000 11 H 2.416025 2.101155 1.072563 3.040815 1.819912 12 C 2.141815 3.910441 4.481059 4.721292 5.553678 13 C 2.822741 5.068287 5.436444 5.953418 6.500771 14 H 2.927207 4.117047 4.948821 4.730420 5.995176 15 H 3.833584 5.991086 6.456287 6.809825 7.526280 16 H 2.820909 5.314716 5.422197 6.296950 6.443939 11 12 13 14 15 11 H 0.000000 12 C 4.168733 0.000000 13 C 4.915256 1.316033 0.000000 14 H 4.844524 1.076591 2.067952 0.000000 15 H 5.976611 2.090157 1.073301 2.406675 0.000000 16 H 4.717351 2.094760 1.075217 3.040559 1.824863 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 -0.638841 0.872374 0.000693 2 6 0 0.420228 -0.244242 0.004398 3 1 0 -0.483377 1.505090 -0.870364 4 1 0 -0.488299 1.505718 0.872372 5 1 0 0.280467 -0.866595 0.882070 6 1 0 0.278689 -0.873237 -0.868209 7 6 0 -2.074803 0.396791 -0.003146 8 6 0 -2.491981 -0.851998 0.000034 9 1 0 -2.804833 1.188329 -0.009659 10 1 0 -3.539091 -1.087951 -0.003269 11 1 0 -1.821315 -1.689004 0.004537 12 6 0 1.834756 0.313863 0.001745 13 6 0 2.927259 -0.419861 -0.003689 14 1 0 1.921394 1.386958 0.004473 15 1 0 3.904650 0.023623 -0.005417 16 1 0 2.892010 -1.494496 -0.006748 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8650991 1.5243635 1.3733943 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 214.4340485358 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= 7.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000721 -0.000029 -0.000010 Ang= 0.08 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=4722575. 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) = -231.687333921 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 0.000057016 0.000022521 0.000127029 2 6 0.000006515 -0.000023229 -0.000000618 3 1 -0.000024624 -0.000038521 -0.000048145 4 1 -0.000043458 -0.000025901 -0.000064491 5 1 -0.000100831 0.000033299 -0.000043875 6 1 0.000055173 -0.000032634 0.000041971 7 6 -0.000133334 -0.000028517 -0.000046740 8 6 0.000136051 0.000069649 -0.000113315 9 1 0.000080910 -0.000040892 0.000091996 10 1 -0.000007764 -0.000012471 0.000009316 11 1 -0.000069521 0.000010390 0.000091026 12 6 0.000105874 0.000063850 -0.000063007 13 6 -0.000031488 0.000051028 -0.000017174 14 1 -0.000029498 -0.000040527 0.000030077 15 1 -0.000030191 -0.000036405 0.000013608 16 1 0.000029170 0.000028359 -0.000007660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136051 RMS 0.000059260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137999 RMS 0.000047482 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.79D-06 DEPred=-7.38D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 8.4853D-01 1.5110D-01 Trust test= 1.06D+00 RLast= 5.04D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00192 0.00259 0.00463 0.01408 0.01498 Eigenvalues --- 0.03064 0.03069 0.03069 0.03426 0.03826 Eigenvalues --- 0.04177 0.05492 0.05541 0.09031 0.09737 Eigenvalues --- 0.12933 0.13173 0.15695 0.15990 0.16000 Eigenvalues --- 0.16025 0.16043 0.16336 0.21682 0.21977 Eigenvalues --- 0.22374 0.25391 0.28785 0.29687 0.31342 Eigenvalues --- 0.31347 0.31589 0.32013 0.33144 0.33848 Eigenvalues --- 0.33871 0.33875 0.33954 0.35132 0.36332 Eigenvalues --- 0.60848 0.62306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.43644909D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06385 -0.05319 -0.01067 Iteration 1 RMS(Cart)= 0.00462597 RMS(Int)= 0.00001187 Iteration 2 RMS(Cart)= 0.00001864 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90826 -0.00004 0.00016 0.00008 0.00024 2.90850 R2 2.05558 0.00001 0.00001 0.00003 0.00005 2.05563 R3 2.05591 -0.00008 0.00002 -0.00022 -0.00020 2.05571 R4 2.85854 -0.00001 -0.00005 -0.00024 -0.00029 2.85825 R5 2.05030 -0.00001 0.00000 -0.00005 -0.00005 2.05026 R6 2.05025 -0.00003 0.00002 -0.00008 -0.00006 2.05020 R7 2.87361 0.00004 -0.00015 -0.00012 -0.00027 2.87334 R8 2.48808 -0.00009 0.00005 -0.00011 -0.00006 2.48802 R9 2.03488 -0.00007 0.00000 -0.00024 -0.00024 2.03464 R10 2.02838 0.00001 -0.00001 -0.00001 -0.00002 2.02836 R11 2.02685 -0.00003 -0.00003 -0.00013 -0.00016 2.02669 R12 2.48694 -0.00005 0.00000 -0.00013 -0.00013 2.48681 R13 2.03446 -0.00005 0.00003 -0.00010 -0.00007 2.03439 R14 2.02825 -0.00003 0.00001 -0.00011 -0.00010 2.02814 R15 2.03187 -0.00004 0.00000 -0.00012 -0.00013 2.03174 A1 1.90245 -0.00006 -0.00007 -0.00039 -0.00046 1.90199 A2 1.90205 -0.00001 -0.00004 0.00012 0.00008 1.90213 A3 2.00993 0.00014 0.00002 0.00053 0.00055 2.01048 A4 1.85793 0.00004 -0.00005 0.00027 0.00022 1.85815 A5 1.89285 -0.00004 0.00003 -0.00023 -0.00020 1.89265 A6 1.89275 -0.00007 0.00010 -0.00031 -0.00021 1.89254 A7 1.90656 -0.00004 0.00000 -0.00036 -0.00036 1.90620 A8 1.90596 0.00008 -0.00008 0.00039 0.00031 1.90627 A9 1.95394 -0.00010 0.00004 -0.00054 -0.00050 1.95344 A10 1.87681 -0.00003 0.00001 -0.00025 -0.00024 1.87657 A11 1.90897 0.00010 -0.00001 0.00085 0.00084 1.90981 A12 1.90999 -0.00001 0.00004 -0.00008 -0.00004 1.90995 A13 2.21302 0.00010 -0.00002 0.00034 0.00032 2.21334 A14 1.99597 -0.00011 0.00019 -0.00040 -0.00021 1.99576 A15 2.07419 0.00002 -0.00017 0.00006 -0.00011 2.07409 A16 2.11483 -0.00002 -0.00007 -0.00024 -0.00031 2.11452 A17 2.14367 0.00007 0.00001 0.00047 0.00048 2.14416 A18 2.02468 -0.00005 0.00005 -0.00023 -0.00018 2.02451 A19 2.17438 -0.00002 0.00006 -0.00006 0.00000 2.17438 A20 2.02715 0.00000 0.00003 0.00005 0.00009 2.02724 A21 2.08165 0.00002 -0.00009 0.00001 -0.00009 2.08156 A22 2.12422 0.00003 -0.00009 0.00008 -0.00001 2.12422 A23 2.12942 0.00000 0.00001 0.00003 0.00004 2.12946 A24 2.02954 -0.00003 0.00008 -0.00011 -0.00003 2.02951 D1 3.12285 0.00004 0.00081 0.00473 0.00554 3.12839 D2 -1.11219 0.00002 0.00078 0.00445 0.00523 -1.10696 D3 1.00578 0.00000 0.00079 0.00426 0.00505 1.01083 D4 1.10181 0.00003 0.00093 0.00456 0.00548 1.10729 D5 -3.13323 0.00002 0.00090 0.00427 0.00517 -3.12806 D6 -1.01526 -0.00001 0.00091 0.00409 0.00499 -1.01027 D7 -1.02904 0.00004 0.00081 0.00450 0.00531 -1.02373 D8 1.01911 0.00003 0.00078 0.00421 0.00499 1.02410 D9 3.13707 0.00000 0.00079 0.00403 0.00482 -3.14130 D10 0.00345 0.00002 -0.00102 -0.00232 -0.00334 0.00011 D11 -3.13757 0.00000 -0.00079 -0.00397 -0.00475 3.14086 D12 2.13989 0.00001 -0.00106 -0.00264 -0.00371 2.13619 D13 -1.00112 -0.00002 -0.00083 -0.00429 -0.00512 -1.00624 D14 -2.13240 0.00000 -0.00106 -0.00260 -0.00366 -2.13606 D15 1.00977 -0.00003 -0.00082 -0.00425 -0.00508 1.00469 D16 -3.13448 -0.00001 0.00030 0.00728 0.00757 -3.12691 D17 0.00698 0.00000 0.00029 0.00821 0.00850 0.01548 D18 1.03302 0.00003 0.00028 0.00751 0.00778 1.04080 D19 -2.10871 0.00004 0.00026 0.00844 0.00871 -2.10000 D20 -1.01885 0.00001 0.00024 0.00736 0.00760 -1.01124 D21 2.12261 0.00003 0.00023 0.00830 0.00853 2.13114 D22 -3.14151 -0.00002 0.00012 -0.00115 -0.00103 3.14065 D23 -0.00154 0.00007 -0.00007 0.00147 0.00140 -0.00014 D24 -0.00052 0.00001 -0.00012 0.00056 0.00044 -0.00007 D25 3.13946 0.00010 -0.00031 0.00319 0.00288 -3.14085 D26 3.14152 0.00002 0.00002 0.00101 0.00103 -3.14064 D27 0.00005 0.00002 0.00002 0.00081 0.00083 0.00088 D28 0.00007 0.00001 0.00003 0.00004 0.00008 0.00014 D29 -3.14141 0.00000 0.00003 -0.00015 -0.00012 -3.14153 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.022296 0.001800 NO RMS Displacement 0.004628 0.001200 NO Predicted change in Energy=-1.371381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.157840 1.698805 -0.143234 2 6 0 -2.539350 0.289908 -0.106636 3 1 0 -2.739091 2.247197 -0.984190 4 1 0 -2.862841 2.238202 0.754209 5 1 0 -2.944460 -0.256080 0.738880 6 1 0 -2.819943 -0.246834 -1.006757 7 6 0 -4.666074 1.737236 -0.250315 8 6 0 -5.479120 0.703595 -0.313455 9 1 0 -5.084278 2.729098 -0.274140 10 1 0 -6.541636 0.836584 -0.387475 11 1 0 -5.132608 -0.311182 -0.294143 12 6 0 -1.023481 0.337987 0.001860 13 6 0 -0.243108 -0.721075 0.035946 14 1 0 -0.582335 1.318640 0.053617 15 1 0 0.823684 -0.633418 0.114257 16 1 0 -0.636351 -1.720539 -0.012828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539110 0.000000 3 H 1.087792 2.154293 0.000000 4 H 1.087832 2.154425 1.742821 0.000000 5 H 2.155279 1.084948 3.045906 2.495664 0.000000 6 H 2.155309 1.084917 2.495444 3.046022 1.750097 7 C 1.512519 2.576501 2.124122 2.124073 2.813498 8 C 2.531355 2.975930 3.215641 3.215562 2.907384 9 H 2.188562 3.529074 2.497259 2.496651 3.810028 10 H 3.500450 4.049200 4.099420 4.098965 3.924572 11 H 2.821795 2.668606 3.570769 3.570748 2.420365 12 C 2.535422 1.520506 2.749672 2.749562 2.141558 13 C 3.792570 2.512995 4.010144 4.016992 2.829778 14 H 2.610843 2.216727 2.567267 2.556781 2.920439 15 H 4.621482 3.494469 4.711464 4.716588 3.838156 16 H 4.250509 2.769856 4.594344 4.606217 2.834974 6 7 8 9 10 6 H 0.000000 7 C 2.813706 0.000000 8 C 2.907783 1.316604 0.000000 9 H 3.810527 1.076685 2.064003 0.000000 10 H 3.925341 2.085119 1.073362 2.391307 0.000000 11 H 2.420822 2.101331 1.072480 3.040729 1.819735 12 C 2.141634 3.910240 4.481719 4.720557 5.554297 13 C 2.819967 5.068321 5.437608 5.952880 6.502080 14 H 2.929504 4.116373 4.948891 4.729092 5.995015 15 H 3.831727 5.990856 6.457234 6.808919 7.527322 16 H 2.815631 5.315194 5.423948 6.296953 6.446055 11 12 13 14 15 11 H 0.000000 12 C 4.170607 0.000000 13 C 4.917742 1.315962 0.000000 14 H 4.845848 1.076555 2.067807 0.000000 15 H 5.978966 2.090043 1.073247 2.406470 0.000000 16 H 4.720356 2.094663 1.075150 3.040385 1.824742 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 -0.638516 0.871749 -0.002572 2 6 0 0.420584 -0.244994 0.004461 3 1 0 -0.483479 1.500783 -0.876398 4 1 0 -0.487211 1.508435 0.866402 5 1 0 0.277829 -0.867026 0.881850 6 1 0 0.281742 -0.874425 -0.868227 7 6 0 -2.074620 0.397073 -0.003478 8 6 0 -2.492925 -0.851304 0.001193 9 1 0 -2.803940 1.189113 -0.007707 10 1 0 -3.540320 -1.085973 0.000906 11 1 0 -1.823475 -1.689173 0.006202 12 6 0 1.834721 0.313716 0.005373 13 6 0 2.927501 -0.419414 -0.005013 14 1 0 1.920960 1.386757 0.016087 15 1 0 3.904639 0.024497 -0.002957 16 1 0 2.892790 -1.493948 -0.015938 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8737396 1.5240144 1.3732323 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 214.4348378395 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= 7.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000220 0.000021 0.000051 Ang= 0.03 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=4722575. 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) = -231.687335951 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 0.000102408 -0.000035708 -0.000044249 2 6 -0.000147600 0.000097596 -0.000060832 3 1 0.000004534 0.000008892 -0.000001658 4 1 -0.000014287 -0.000012548 -0.000007673 5 1 -0.000003526 0.000024524 0.000034009 6 1 0.000004249 -0.000034517 0.000035314 7 6 -0.000131856 -0.000126646 0.000063344 8 6 0.000046047 0.000108249 0.000053976 9 1 0.000045016 0.000044590 -0.000028823 10 1 -0.000023336 -0.000023518 -0.000033208 11 1 0.000012329 -0.000036062 -0.000023765 12 6 0.000099565 0.000038556 0.000022595 13 6 0.000019526 0.000009711 -0.000037624 14 1 -0.000036010 -0.000012837 0.000040514 15 1 0.000014235 -0.000033674 0.000003851 16 1 0.000008706 -0.000016610 -0.000015771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147600 RMS 0.000053149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106197 RMS 0.000028999 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.03D-06 DEPred=-1.37D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 8.4853D-01 8.3080D-02 Trust test= 1.48D+00 RLast= 2.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00296 0.00647 0.01408 0.01668 Eigenvalues --- 0.03048 0.03069 0.03087 0.03820 0.04128 Eigenvalues --- 0.04449 0.05498 0.05527 0.09150 0.09703 Eigenvalues --- 0.13017 0.13660 0.15103 0.16000 0.16005 Eigenvalues --- 0.16031 0.16249 0.16466 0.21605 0.22079 Eigenvalues --- 0.22964 0.26158 0.29207 0.30712 0.31345 Eigenvalues --- 0.31423 0.31466 0.31921 0.33185 0.33853 Eigenvalues --- 0.33875 0.33885 0.33945 0.35426 0.39433 Eigenvalues --- 0.60899 0.64227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.45327696D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.67949 -0.28429 -0.35432 -0.04088 Iteration 1 RMS(Cart)= 0.02180281 RMS(Int)= 0.00027712 Iteration 2 RMS(Cart)= 0.00043730 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90850 -0.00008 0.00107 0.00007 0.00113 2.90963 R2 2.05563 0.00001 0.00000 0.00013 0.00013 2.05576 R3 2.05571 -0.00002 -0.00008 -0.00052 -0.00060 2.05510 R4 2.85825 0.00005 -0.00059 -0.00041 -0.00100 2.85725 R5 2.05026 0.00002 -0.00011 -0.00003 -0.00014 2.05012 R6 2.05020 -0.00001 -0.00002 -0.00019 -0.00020 2.04999 R7 2.87334 0.00011 -0.00110 -0.00004 -0.00114 2.87220 R8 2.48802 -0.00006 0.00018 -0.00029 -0.00011 2.48791 R9 2.03464 0.00002 -0.00023 -0.00044 -0.00067 2.03397 R10 2.02836 0.00002 -0.00013 0.00006 -0.00007 2.02829 R11 2.02669 0.00004 -0.00034 -0.00018 -0.00052 2.02618 R12 2.48681 0.00006 -0.00019 -0.00019 -0.00039 2.48642 R13 2.03439 -0.00002 0.00007 -0.00026 -0.00018 2.03421 R14 2.02814 0.00001 -0.00011 -0.00019 -0.00030 2.02785 R15 2.03174 0.00001 -0.00016 -0.00023 -0.00039 2.03135 A1 1.90199 0.00001 -0.00062 -0.00081 -0.00142 1.90057 A2 1.90213 0.00001 -0.00010 0.00021 0.00011 1.90224 A3 2.01048 -0.00002 0.00059 0.00107 0.00166 2.01214 A4 1.85815 0.00000 -0.00007 0.00058 0.00051 1.85866 A5 1.89265 0.00001 -0.00014 -0.00041 -0.00055 1.89209 A6 1.89254 0.00000 0.00029 -0.00066 -0.00037 1.89217 A7 1.90620 -0.00001 -0.00013 -0.00082 -0.00095 1.90525 A8 1.90627 0.00000 -0.00019 0.00088 0.00070 1.90697 A9 1.95344 0.00001 -0.00026 -0.00108 -0.00134 1.95210 A10 1.87657 0.00000 -0.00012 -0.00060 -0.00071 1.87586 A11 1.90981 -0.00001 0.00051 0.00176 0.00226 1.91207 A12 1.90995 -0.00001 0.00019 -0.00013 0.00006 1.91001 A13 2.21334 0.00001 0.00014 0.00075 0.00089 2.21422 A14 1.99576 -0.00006 0.00085 -0.00110 -0.00026 1.99551 A15 2.07409 0.00005 -0.00098 0.00035 -0.00063 2.07345 A16 2.11452 0.00003 -0.00062 -0.00036 -0.00099 2.11354 A17 2.14416 -0.00002 0.00047 0.00096 0.00142 2.14558 A18 2.02451 -0.00002 0.00015 -0.00059 -0.00045 2.02406 A19 2.17438 0.00000 0.00027 -0.00008 0.00019 2.17458 A20 2.02724 -0.00003 0.00028 -0.00003 0.00025 2.02749 A21 2.08156 0.00003 -0.00055 0.00010 -0.00045 2.08112 A22 2.12422 0.00004 -0.00051 0.00035 -0.00016 2.12406 A23 2.12946 -0.00001 0.00010 0.00004 0.00014 2.12960 A24 2.02951 -0.00003 0.00041 -0.00039 0.00002 2.02952 D1 3.12839 0.00000 0.00808 0.01152 0.01960 -3.13519 D2 -1.10696 0.00000 0.00776 0.01084 0.01860 -1.08836 D3 1.01083 0.00000 0.00770 0.01058 0.01827 1.02910 D4 1.10729 -0.00001 0.00856 0.01116 0.01972 1.12701 D5 -3.12806 -0.00001 0.00824 0.01047 0.01871 -3.10935 D6 -1.01027 0.00000 0.00817 0.01021 0.01839 -0.99188 D7 -1.02373 0.00000 0.00784 0.01111 0.01895 -1.00478 D8 1.02410 0.00000 0.00752 0.01043 0.01794 1.04204 D9 -3.14130 0.00000 0.00746 0.01016 0.01762 -3.12368 D10 0.00011 -0.00001 -0.00899 -0.00743 -0.01642 -0.01631 D11 3.14086 0.00001 -0.00844 -0.00847 -0.01690 3.12396 D12 2.13619 -0.00001 -0.00949 -0.00806 -0.01755 2.11864 D13 -1.00624 0.00001 -0.00894 -0.00909 -0.01803 -1.02428 D14 -2.13606 -0.00001 -0.00949 -0.00794 -0.01743 -2.15349 D15 1.00469 0.00002 -0.00894 -0.00898 -0.01792 0.98677 D16 -3.12691 0.00003 0.00693 0.03627 0.04320 -3.08371 D17 0.01548 0.00003 0.00747 0.03792 0.04539 0.06087 D18 1.04080 0.00004 0.00691 0.03682 0.04373 1.08452 D19 -2.10000 0.00003 0.00746 0.03846 0.04592 -2.05408 D20 -1.01124 0.00004 0.00665 0.03659 0.04324 -0.96801 D21 2.13114 0.00004 0.00720 0.03823 0.04543 2.17657 D22 3.14065 0.00004 0.00010 -0.00004 0.00005 3.14070 D23 -0.00014 -0.00001 0.00046 0.00338 0.00383 0.00370 D24 -0.00007 0.00001 -0.00048 0.00104 0.00056 0.00049 D25 -3.14085 -0.00003 -0.00012 0.00445 0.00434 -3.13652 D26 -3.14064 0.00000 0.00081 0.00218 0.00299 -3.13764 D27 0.00088 0.00001 0.00065 0.00220 0.00286 0.00374 D28 0.00014 0.00001 0.00025 0.00049 0.00073 0.00088 D29 -3.14153 0.00002 0.00009 0.00051 0.00060 -3.14093 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.108897 0.001800 NO RMS Displacement 0.021839 0.001200 NO Predicted change in Energy=-5.399704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.156993 1.696409 -0.155863 2 6 0 -2.539390 0.287096 -0.100111 3 1 0 -2.743381 2.228764 -1.009657 4 1 0 -2.854536 2.250613 0.729611 5 1 0 -2.953898 -0.250128 0.746370 6 1 0 -2.811531 -0.258616 -0.997301 7 6 0 -4.665326 1.737194 -0.252743 8 6 0 -5.481294 0.705602 -0.310195 9 1 0 -5.081747 2.729488 -0.273492 10 1 0 -6.543782 0.842252 -0.377100 11 1 0 -5.138928 -0.310267 -0.289689 12 6 0 -1.025191 0.337531 0.021415 13 6 0 -0.240549 -0.718656 0.026209 14 1 0 -0.588549 1.317345 0.111243 15 1 0 0.824840 -0.629211 0.118236 16 1 0 -0.628579 -1.717293 -0.061338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539709 0.000000 3 H 1.087861 2.153825 0.000000 4 H 1.087514 2.154798 1.742953 0.000000 5 H 2.155059 1.084876 3.045136 2.502770 0.000000 6 H 2.156266 1.084810 2.488344 3.046359 1.749493 7 C 1.511991 2.577922 2.123307 2.123106 2.806539 8 C 2.531382 2.978940 3.210208 3.219956 2.901290 9 H 2.187640 3.529719 2.502123 2.489178 3.800786 10 H 3.499839 4.052169 4.094581 4.101077 3.916982 11 H 2.823601 2.674019 3.564221 3.579877 2.418965 12 C 2.534276 1.519905 2.755367 2.740059 2.142618 13 C 3.790954 2.512402 4.003058 4.017992 2.846122 14 H 2.609969 2.216273 2.594302 2.527462 2.907788 15 H 4.619375 3.493614 4.708754 4.712215 3.849301 16 H 4.249138 2.769527 4.576359 4.617874 2.865672 6 7 8 9 10 6 H 0.000000 7 C 2.823859 0.000000 8 C 2.920526 1.316544 0.000000 9 H 3.821851 1.076329 2.063274 0.000000 10 H 3.940338 2.084463 1.073327 2.389549 0.000000 11 H 2.433138 2.101847 1.072206 3.040336 1.819219 12 C 2.141070 3.909578 4.483559 4.718482 5.555934 13 C 2.805202 5.068300 5.441240 5.951195 6.506139 14 H 2.941797 4.114471 4.948818 4.725569 5.994080 15 H 3.821643 5.989943 6.460078 6.806033 7.530415 16 H 2.787300 5.316525 5.429659 6.296791 6.452954 11 12 13 14 15 11 H 0.000000 12 C 4.176034 0.000000 13 C 4.925514 1.315757 0.000000 14 H 4.849311 1.076457 2.067277 0.000000 15 H 5.986205 2.089636 1.073091 2.405576 0.000000 16 H 4.730234 2.094386 1.074945 3.039804 1.824444 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 -0.637481 0.869677 -0.017191 2 6 0 0.421713 -0.247472 0.010889 3 1 0 -0.482588 1.479762 -0.904460 4 1 0 -0.484524 1.523936 0.837932 5 1 0 0.267160 -0.862697 0.890984 6 1 0 0.293625 -0.883966 -0.858180 7 6 0 -2.074008 0.398085 -0.006803 8 6 0 -2.495863 -0.848975 0.006113 9 1 0 -2.801305 1.191506 -0.009430 10 1 0 -3.544106 -1.079543 0.013503 11 1 0 -1.830178 -1.689467 0.014051 12 6 0 1.834522 0.312817 0.023597 13 6 0 2.928211 -0.417633 -0.015183 14 1 0 1.919628 1.384874 0.070611 15 1 0 3.904463 0.027603 -0.000368 16 1 0 2.895259 -1.491001 -0.063166 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9003979 1.5228767 1.3728380 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 214.4363894547 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= 7.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001430 0.000097 0.000162 Ang= 0.17 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=4722575. 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) = -231.687348262 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.000340207 -0.000265193 -0.000437002 2 6 -0.000693606 0.000503120 -0.000309504 3 1 0.000096577 0.000157432 0.000132497 4 1 0.000038611 0.000020476 0.000170741 5 1 0.000226146 0.000061511 0.000332580 6 1 -0.000111515 -0.000104720 0.000070040 7 6 -0.000192656 -0.000458137 0.000110147 8 6 -0.000176449 0.000261559 0.000352439 9 1 -0.000026164 0.000307873 -0.000232089 10 1 -0.000085115 -0.000064228 -0.000075577 11 1 0.000242583 -0.000198788 -0.000213683 12 6 0.000159763 0.000007568 0.000121810 13 6 0.000159872 -0.000102727 -0.000161311 14 1 -0.000074641 0.000066239 0.000180016 15 1 0.000140288 -0.000040543 0.000015488 16 1 -0.000043899 -0.000151442 -0.000056593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693606 RMS 0.000226913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502473 RMS 0.000163350 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.23D-05 DEPred=-5.40D-06 R= 2.28D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 8.4853D-01 3.9002D-01 Trust test= 2.28D+00 RLast= 1.30D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- -0.05958 0.00011 0.00291 0.01180 0.01408 Eigenvalues --- 0.01867 0.03041 0.03069 0.03106 0.03815 Eigenvalues --- 0.04167 0.05438 0.05521 0.07769 0.09431 Eigenvalues --- 0.09947 0.13037 0.14166 0.15545 0.16000 Eigenvalues --- 0.16007 0.16050 0.16231 0.18757 0.21663 Eigenvalues --- 0.22067 0.24309 0.28650 0.29395 0.30929 Eigenvalues --- 0.31341 0.31352 0.31683 0.33196 0.33389 Eigenvalues --- 0.33851 0.33875 0.33923 0.34001 0.35802 Eigenvalues --- 0.60642 0.61486 Use linear search instead of GDIIS. RFO step: Lambda=-5.95934334D-02 EMin=-5.95765198D-02 I= 1 Eig= -5.96D-02 Dot1= -6.02D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.02D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.49D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.21447179 RMS(Int)= 0.01707997 Iteration 2 RMS(Cart)= 0.03184605 RMS(Int)= 0.00210871 Iteration 3 RMS(Cart)= 0.00074936 RMS(Int)= 0.00202274 Iteration 4 RMS(Cart)= 0.00000209 RMS(Int)= 0.00202274 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00202274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90963 -0.00031 0.00000 -0.01665 -0.01665 2.89298 R2 2.05576 0.00001 0.00000 0.00176 0.00176 2.05752 R3 2.05510 0.00016 0.00000 0.05529 0.05529 2.11040 R4 2.85725 0.00024 0.00000 0.04155 0.04155 2.89880 R5 2.05012 0.00014 0.00000 0.03035 0.03035 2.08046 R6 2.04999 0.00002 0.00000 0.01982 0.01982 2.06981 R7 2.87220 0.00034 0.00000 0.01522 0.01522 2.88742 R8 2.48791 0.00001 0.00000 0.01953 0.01953 2.50744 R9 2.03397 0.00030 0.00000 0.05539 0.05539 2.08936 R10 2.02829 0.00008 0.00000 0.00923 0.00923 2.03753 R11 2.02618 0.00026 0.00000 0.03789 0.03789 2.06407 R12 2.48642 0.00039 0.00000 0.02818 0.02818 2.51460 R13 2.03421 0.00005 0.00000 0.02652 0.02652 2.06073 R14 2.02785 0.00014 0.00000 0.02875 0.02875 2.05659 R15 2.03135 0.00016 0.00000 0.03226 0.03226 2.06361 A1 1.90057 0.00021 0.00000 0.07469 0.07558 1.97615 A2 1.90224 0.00007 0.00000 -0.00259 -0.00164 1.90060 A3 2.01214 -0.00050 0.00000 -0.13080 -0.12963 1.88251 A4 1.85866 -0.00011 0.00000 -0.03441 -0.03571 1.82296 A5 1.89209 0.00014 0.00000 0.02922 0.03100 1.92310 A6 1.89217 0.00021 0.00000 0.06951 0.06749 1.95966 A7 1.90525 0.00004 0.00000 0.06101 0.06422 1.96947 A8 1.90697 -0.00016 0.00000 -0.06445 -0.06446 1.84251 A9 1.95210 0.00034 0.00000 0.09519 0.09548 2.04758 A10 1.87586 0.00009 0.00000 0.03220 0.03199 1.90785 A11 1.91207 -0.00028 0.00000 -0.13994 -0.14130 1.77078 A12 1.91001 -0.00003 0.00000 0.01389 0.01445 1.92446 A13 2.21422 -0.00023 0.00000 -0.08692 -0.08821 2.12602 A14 1.99551 0.00004 0.00000 0.06904 0.06768 2.06319 A15 2.07345 0.00020 0.00000 0.01797 0.01675 2.09021 A16 2.11354 0.00021 0.00000 0.05036 0.04248 2.15602 A17 2.14558 -0.00026 0.00000 -0.08211 -0.09001 2.05557 A18 2.02406 0.00005 0.00000 0.03263 0.02453 2.04859 A19 2.17458 0.00002 0.00000 0.00444 0.00437 2.17895 A20 2.02749 -0.00010 0.00000 -0.02086 -0.02093 2.00656 A21 2.08112 0.00008 0.00000 0.01648 0.01641 2.09752 A22 2.12406 0.00006 0.00000 -0.00949 -0.00954 2.11452 A23 2.12960 -0.00002 0.00000 -0.00115 -0.00120 2.12840 A24 2.02952 -0.00004 0.00000 0.01064 0.01059 2.04012 D1 -3.13519 -0.00011 0.00000 -0.11845 -0.11653 3.03146 D2 -1.08836 -0.00007 0.00000 -0.08159 -0.08062 -1.16898 D3 1.02910 0.00000 0.00000 -0.04589 -0.04664 0.98246 D4 1.12701 -0.00013 0.00000 -0.11699 -0.11511 1.01190 D5 -3.10935 -0.00009 0.00000 -0.08013 -0.07920 3.09464 D6 -0.99188 -0.00003 0.00000 -0.04442 -0.04522 -1.03711 D7 -1.00478 -0.00011 0.00000 -0.11410 -0.11427 -1.11905 D8 1.04204 -0.00007 0.00000 -0.07724 -0.07836 0.96368 D9 -3.12368 0.00000 0.00000 -0.04153 -0.04438 3.11512 D10 -0.01631 -0.00006 0.00000 -0.05405 -0.05556 -0.07187 D11 3.12396 0.00002 0.00000 0.03992 0.03930 -3.11993 D12 2.11864 -0.00003 0.00000 -0.02470 -0.02547 2.09317 D13 -1.02428 0.00006 0.00000 0.06927 0.06939 -0.95488 D14 -2.15349 0.00003 0.00000 -0.01340 -0.01246 -2.16595 D15 0.98677 0.00011 0.00000 0.08057 0.08240 1.06918 D16 -3.08371 0.00018 0.00000 0.13350 0.13077 -2.95295 D17 0.06087 0.00016 0.00000 0.11164 0.10908 0.16995 D18 1.08452 0.00009 0.00000 0.08954 0.09195 1.17647 D19 -2.05408 0.00008 0.00000 0.06767 0.07026 -1.98382 D20 -0.96801 0.00017 0.00000 0.12411 0.12417 -0.84383 D21 2.17657 0.00015 0.00000 0.10225 0.10249 2.27906 D22 3.14070 0.00010 0.00000 0.07720 0.07571 -3.06678 D23 0.00370 -0.00015 0.00000 -0.16417 -0.16409 -0.16040 D24 0.00049 0.00002 0.00000 -0.02055 -0.02062 -0.02014 D25 -3.13652 -0.00024 0.00000 -0.26191 -0.26042 2.88624 D26 -3.13764 0.00000 0.00000 -0.01604 -0.01617 3.12937 D27 0.00374 0.00003 0.00000 0.00328 0.00316 0.00689 D28 0.00088 0.00001 0.00000 0.00639 0.00651 0.00739 D29 -3.14093 0.00005 0.00000 0.02571 0.02584 -3.11509 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.889764 0.001800 NO RMS Displacement 0.233932 0.001200 NO Predicted change in Energy=-1.120985D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151807 1.865191 -0.150069 2 6 0 -2.580294 0.451344 -0.015658 3 1 0 -2.762257 2.405700 -1.011216 4 1 0 -2.827209 2.471661 0.729712 5 1 0 -2.891573 -0.048828 0.914389 6 1 0 -2.969606 -0.105961 -0.874452 7 6 0 -4.678413 1.748513 -0.244644 8 6 0 -5.288611 0.571026 -0.286969 9 1 0 -5.266858 2.676338 -0.368383 10 1 0 -6.352336 0.455913 -0.420310 11 1 0 -4.668085 -0.319809 -0.406918 12 6 0 -1.060421 0.313599 0.059655 13 6 0 -0.395926 -0.835927 -0.028175 14 1 0 -0.518411 1.252499 0.177410 15 1 0 0.690872 -0.863259 0.022098 16 1 0 -0.907896 -1.789877 -0.170877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530901 0.000000 3 H 1.088795 2.200852 0.000000 4 H 1.116775 2.167539 1.743388 0.000000 5 H 2.205507 1.100934 3.122400 2.528065 0.000000 6 H 2.107929 1.095299 2.523913 3.039367 1.791453 7 C 1.533976 2.477334 2.165914 2.213430 2.786860 8 C 2.501906 2.724503 3.205156 3.271782 2.751957 9 H 2.275755 3.506086 2.599905 2.683206 3.835884 10 H 3.507489 3.793688 4.127894 4.220464 3.743403 11 H 2.671946 2.259786 3.380200 3.531722 2.230533 12 C 2.612531 1.527959 2.901705 2.868405 2.053057 13 C 3.860800 2.535485 4.132074 4.174406 2.781404 14 H 2.723492 2.220469 2.788826 2.668697 2.805082 15 H 4.715959 3.525639 4.865997 4.898908 3.780661 16 H 4.288950 2.800728 4.663441 4.759782 2.853774 6 7 8 9 10 6 H 0.000000 7 C 2.599182 0.000000 8 C 2.486208 1.326879 0.000000 9 H 3.643440 1.105639 2.106998 0.000000 10 H 3.459019 2.122190 1.078213 2.472094 0.000000 11 H 1.774584 2.074703 1.092258 3.055636 1.854354 12 C 2.166466 3.904029 4.250177 4.843538 5.315542 13 C 2.805863 5.006584 5.097535 6.014792 6.107491 14 H 2.993357 4.210674 4.840957 4.987279 5.918319 15 H 3.844009 5.976765 6.156859 6.940877 7.179326 16 H 2.753405 5.171309 4.977751 6.243927 5.894719 11 12 13 14 15 11 H 0.000000 12 C 3.692443 0.000000 13 C 4.319857 1.330668 0.000000 14 H 4.475867 1.090493 2.102092 0.000000 15 H 5.403500 2.110316 1.088303 2.441909 0.000000 16 H 4.044234 2.121560 1.092015 3.086916 1.857934 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 -0.719379 0.998668 -0.044471 2 6 0 0.343557 -0.095308 0.086069 3 1 0 -0.613043 1.594862 -0.949302 4 1 0 -0.588980 1.730903 0.788603 5 1 0 0.299050 -0.621339 1.052178 6 1 0 0.136259 -0.804557 -0.722431 7 6 0 -2.096150 0.322876 -0.014621 8 6 0 -2.226737 -0.996929 0.026216 9 1 0 -2.993593 0.960195 -0.118830 10 1 0 -3.177713 -1.503019 -0.019188 11 1 0 -1.328533 -1.601929 -0.116023 12 6 0 1.807381 0.340807 0.045075 13 6 0 2.844402 -0.486246 -0.060990 14 1 0 1.968125 1.418373 0.091838 15 1 0 3.864468 -0.108562 -0.095973 16 1 0 2.715518 -1.568132 -0.134539 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1381958 1.6420045 1.4407766 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 215.2950619718 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.009112 -0.001246 -0.014959 Ang= 2.01 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=4722573. 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) = -231.668879751 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0030 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 -0.000292305 0.009289869 0.023519207 2 6 0.021612754 -0.020939002 0.000564659 3 1 -0.000191505 -0.007589990 -0.002133883 4 1 -0.012875767 -0.009385267 -0.012070786 5 1 -0.012967717 0.010944303 -0.011783497 6 1 0.013408977 -0.001993044 0.009535751 7 6 -0.011256526 0.011122959 -0.004799116 8 6 0.009273232 0.000271109 -0.019248447 9 1 0.012580191 -0.015416804 0.009914244 10 1 0.004169953 0.002573955 0.003618498 11 1 -0.023731735 0.007194599 0.013327145 12 6 0.011685472 0.005633168 -0.012958236 13 6 -0.004719538 0.008714123 -0.000619041 14 1 -0.001344169 -0.010154165 0.000675686 15 1 -0.011334202 -0.000877630 0.000732560 16 1 0.005982884 0.010611818 0.001725255 ------------------------------------------------------------------- Cartesian Forces: Max 0.023731735 RMS 0.010785726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062665714 RMS 0.014637916 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 1 2 3 4 5 6 8 7 ITU= 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02895 0.00067 0.00370 0.01129 0.01431 Eigenvalues --- 0.02020 0.03040 0.03072 0.03168 0.03711 Eigenvalues --- 0.04407 0.05056 0.05291 0.07082 0.09198 Eigenvalues --- 0.10012 0.12448 0.13297 0.15969 0.15997 Eigenvalues --- 0.16006 0.16198 0.16284 0.19133 0.21577 Eigenvalues --- 0.22602 0.25332 0.28085 0.28954 0.31145 Eigenvalues --- 0.31276 0.31343 0.31463 0.33046 0.33640 Eigenvalues --- 0.33705 0.33873 0.33890 0.34040 0.43879 Eigenvalues --- 0.60416 0.62139 RFO step: Lambda=-2.89581699D-02 EMin=-2.89464487D-02 I= 1 Eig= -2.89D-02 Dot1= 3.49D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.49D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.01D-04. Quartic linear search produced a step of -0.98015. Iteration 1 RMS(Cart)= 0.27048874 RMS(Int)= 0.02256957 Iteration 2 RMS(Cart)= 0.03052423 RMS(Int)= 0.00186932 Iteration 3 RMS(Cart)= 0.00024405 RMS(Int)= 0.00186543 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00186543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89298 0.00548 0.01631 0.08749 0.10381 2.99679 R2 2.05752 -0.00215 -0.00173 -0.07188 -0.07361 1.98391 R3 2.11040 -0.01835 -0.05420 -0.07385 -0.12804 1.98235 R4 2.89880 0.00831 -0.04072 -0.06004 -0.10076 2.79803 R5 2.08046 -0.01126 -0.02974 -0.08199 -0.11173 1.96873 R6 2.06981 -0.01123 -0.01943 -0.08129 -0.10072 1.96909 R7 2.88742 -0.00150 -0.01492 -0.05586 -0.07078 2.81664 R8 2.50744 -0.00410 -0.01914 -0.00396 -0.02311 2.48433 R9 2.08936 -0.02074 -0.05429 -0.03597 -0.09026 1.99910 R10 2.03753 -0.00484 -0.00905 -0.05562 -0.06467 1.97285 R11 2.06407 -0.02081 -0.03714 -0.05703 -0.09417 1.96990 R12 2.51460 -0.02109 -0.02762 -0.00445 -0.03207 2.48253 R13 2.06073 -0.00934 -0.02600 -0.04341 -0.06941 1.99132 R14 2.05659 -0.01126 -0.02818 -0.04940 -0.07758 1.97901 R15 2.06361 -0.01230 -0.03162 -0.04828 -0.07990 1.98371 A1 1.97615 -0.02469 -0.07408 -0.01435 -0.09085 1.88531 A2 1.90060 -0.01166 0.00161 -0.02140 -0.02305 1.87755 A3 1.88251 0.06267 0.12706 0.04312 0.16893 2.05144 A4 1.82296 0.01215 0.03500 -0.05361 -0.02055 1.80240 A5 1.92310 -0.01641 -0.03039 0.01692 -0.01235 1.91075 A6 1.95966 -0.02615 -0.06615 0.02661 -0.03995 1.91971 A7 1.96947 -0.00856 -0.06295 -0.01568 -0.08068 1.88879 A8 1.84251 0.01761 0.06318 -0.03438 0.02906 1.87157 A9 2.04758 -0.02235 -0.09359 0.05492 -0.03906 2.00852 A10 1.90785 -0.00452 -0.03136 0.03087 -0.00107 1.90678 A11 1.77078 0.02111 0.13849 -0.03924 0.09971 1.87049 A12 1.92446 -0.00387 -0.01416 0.00638 -0.00837 1.91608 A13 2.12602 0.04799 0.08646 0.06495 0.15273 2.27875 A14 2.06319 -0.02688 -0.06634 0.05456 -0.01034 2.05285 A15 2.09021 -0.02064 -0.01642 -0.12657 -0.14175 1.94846 A16 2.15602 -0.01234 -0.04164 -0.03543 -0.06976 2.08626 A17 2.05557 0.02386 0.08823 -0.04305 0.05248 2.10805 A18 2.04859 -0.00855 -0.02405 0.04657 0.02992 2.07851 A19 2.17895 -0.00279 -0.00428 0.07028 0.06607 2.24501 A20 2.00656 0.00544 0.02051 0.03212 0.05269 2.05925 A21 2.09752 -0.00263 -0.01608 -0.10279 -0.11880 1.97872 A22 2.11452 0.00124 0.00935 -0.03870 -0.02930 2.08522 A23 2.12840 -0.00035 0.00118 -0.01601 -0.01478 2.11362 A24 2.04012 -0.00087 -0.01038 0.05450 0.04416 2.08427 D1 3.03146 -0.00208 0.11422 -0.12303 -0.00810 3.02337 D2 -1.16898 -0.00110 0.07902 -0.11610 -0.03582 -1.20480 D3 0.98246 -0.00710 0.04572 -0.09835 -0.05026 0.93219 D4 1.01190 0.00486 0.11282 -0.03463 0.07643 1.08833 D5 3.09464 0.00584 0.07762 -0.02770 0.04870 -3.13984 D6 -1.03711 -0.00016 0.04432 -0.00994 0.03426 -1.00285 D7 -1.11905 0.00553 0.11200 -0.08031 0.03056 -1.08850 D8 0.96368 0.00652 0.07680 -0.07338 0.00283 0.96652 D9 3.11512 0.00051 0.04350 -0.05562 -0.01161 3.10351 D10 -0.07187 0.00676 0.05446 -0.00815 0.04697 -0.02490 D11 -3.11993 0.00219 -0.03852 0.08580 0.04646 -3.07347 D12 2.09317 0.00710 0.02496 0.01334 0.04046 2.13364 D13 -0.95488 0.00254 -0.06802 0.10728 0.03995 -0.91494 D14 -2.16595 -0.00416 0.01221 -0.02622 -0.01460 -2.18056 D15 1.06918 -0.00873 -0.08077 0.06773 -0.01512 1.05406 D16 -2.95295 -0.00423 -0.12817 0.14526 0.01890 -2.93405 D17 0.16995 -0.00303 -0.10691 0.12001 0.01468 0.18463 D18 1.17647 0.00378 -0.09012 0.16262 0.07142 1.24789 D19 -1.98382 0.00498 -0.06887 0.13737 0.06720 -1.91662 D20 -0.84383 -0.00022 -0.12171 0.14479 0.02270 -0.82114 D21 2.27906 0.00098 -0.10045 0.11954 0.01848 2.29754 D22 -3.06678 -0.00568 -0.07420 0.05590 -0.01660 -3.08338 D23 -0.16040 0.00847 0.16084 -0.09854 0.06302 -0.09737 D24 -0.02014 -0.00129 0.02021 -0.02980 -0.01031 -0.03045 D25 2.88624 0.01285 0.25526 -0.18423 0.06932 2.95556 D26 3.12937 0.00188 0.01585 -0.02010 -0.00409 3.12529 D27 0.00689 0.00056 -0.00309 -0.00700 -0.00992 -0.00302 D28 0.00739 0.00054 -0.00639 0.00491 -0.00165 0.00574 D29 -3.11509 -0.00078 -0.02533 0.01802 -0.00748 -3.12257 Item Value Threshold Converged? Maximum Force 0.062666 0.000450 NO RMS Force 0.014638 0.000300 NO Maximum Displacement 1.092378 0.001800 NO RMS Displacement 0.270643 0.001200 NO Predicted change in Energy=-7.701032D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.197812 1.681940 -0.139427 2 6 0 -2.511075 0.258950 -0.003931 3 1 0 -2.765387 2.174473 -0.959539 4 1 0 -2.890079 2.261405 0.679082 5 1 0 -2.852968 -0.185446 0.874124 6 1 0 -2.818790 -0.311279 -0.819967 7 6 0 -4.672899 1.721361 -0.261514 8 6 0 -5.553603 0.746215 -0.303469 9 1 0 -5.127251 2.664230 -0.415351 10 1 0 -6.563202 0.970383 -0.446186 11 1 0 -5.246146 -0.249343 -0.334836 12 6 0 -1.022278 0.279844 0.064248 13 6 0 -0.182530 -0.725459 -0.035683 14 1 0 -0.546068 1.211370 0.190352 15 1 0 0.847406 -0.543940 0.019200 16 1 0 -0.526150 -1.706582 -0.181510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585833 0.000000 3 H 1.049840 2.155711 0.000000 4 H 1.049017 2.149413 1.645656 0.000000 5 H 2.152517 1.041806 2.989850 2.454893 0.000000 6 H 2.140027 1.042000 2.490240 2.978411 1.699102 7 C 1.480655 2.622685 2.081141 2.086819 2.870145 8 C 2.540126 3.095824 3.200702 3.218007 3.090007 9 H 2.182605 3.577571 2.472732 2.522893 3.867268 10 H 3.453443 4.137809 4.017059 4.052752 4.104265 11 H 2.822005 2.801513 3.524103 3.589281 2.681971 12 C 2.596209 1.490504 2.770593 2.791646 2.055194 13 C 3.859826 2.528278 3.991775 4.094273 2.872387 14 H 2.713289 2.192282 2.678655 2.614540 2.782162 15 H 4.619902 3.453196 4.626011 4.719555 3.814733 16 H 4.315278 2.799067 4.547757 4.698265 2.973601 6 7 8 9 10 6 H 0.000000 7 C 2.807350 0.000000 8 C 2.977292 1.314652 0.000000 9 H 3.787660 1.057878 1.968014 0.000000 10 H 3.975299 2.042381 1.043988 2.220816 0.000000 11 H 2.476136 2.053694 1.042424 2.917109 1.798546 12 C 2.087754 3.938416 4.570079 4.771385 5.607070 13 C 2.781458 5.118724 5.575478 6.007030 6.614936 14 H 2.916242 4.182703 5.053279 4.844060 6.055507 15 H 3.768199 5.973621 6.537701 6.795419 7.578053 16 H 2.758748 5.380772 5.595209 6.350497 6.609251 11 12 13 14 15 11 H 0.000000 12 C 4.275555 0.000000 13 C 5.094741 1.313696 0.000000 14 H 4.949772 1.053764 1.983572 0.000000 15 H 6.110934 2.043617 1.047249 2.247704 0.000000 16 H 4.942208 2.062141 1.049734 2.941618 1.810712 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 -0.670412 0.851902 -0.019429 2 6 0 0.463286 -0.250653 0.098748 3 1 0 -0.480689 1.421818 -0.880455 4 1 0 -0.526859 1.538708 0.760395 5 1 0 0.345897 -0.742215 1.009762 6 1 0 0.316783 -0.928646 -0.678830 7 6 0 -2.076759 0.388949 -0.033759 8 6 0 -2.577412 -0.825776 0.012052 9 1 0 -2.831229 1.116722 -0.175981 10 1 0 -3.610147 -0.959856 -0.061380 11 1 0 -1.954474 -1.661043 -0.018350 12 6 0 1.858851 0.271122 0.056904 13 6 0 2.980869 -0.398155 -0.080718 14 1 0 1.999433 1.313196 0.125722 15 1 0 3.890386 0.120376 -0.105906 16 1 0 2.980365 -1.443393 -0.177768 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5984134 1.4658526 1.3353020 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 214.6716519852 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006318 -0.000144 0.000732 Ang= 0.73 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 -0.007330 0.000969 0.015508 Ang= -1.97 deg. Keep R1 ints in memory in canonical form, NReq=4722487. 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) = -231.670648991 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.9995 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 0.017840202 -0.033525916 0.003822821 2 6 -0.006726383 0.035294644 -0.002951888 3 1 0.009431637 0.010622997 -0.027847937 4 1 0.004583579 0.014856608 0.027971989 5 1 -0.017489963 -0.015546324 0.027499062 6 1 -0.010241509 -0.021717796 -0.024672030 7 6 -0.020708847 -0.007176180 -0.005815543 8 6 0.027568295 0.007542719 -0.006157270 9 1 0.005933595 0.022738732 0.005424147 10 1 -0.023586922 0.000478817 -0.001199322 11 1 0.001070587 -0.027442727 0.007286746 12 6 0.016393016 0.006871330 -0.005848406 13 6 -0.023543315 0.007194800 -0.000540748 14 1 0.000343837 0.022578368 0.004419395 15 1 0.020780992 -0.001670685 0.001507761 16 1 -0.001648800 -0.021099387 -0.002898776 ------------------------------------------------------------------- Cartesian Forces: Max 0.035294644 RMS 0.016420410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035548001 RMS 0.012423201 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 1 2 3 4 5 6 8 9 7 ITU= 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99711. Iteration 1 RMS(Cart)= 0.10679449 RMS(Int)= 0.00506901 Iteration 2 RMS(Cart)= 0.00815693 RMS(Int)= 0.00002478 Iteration 3 RMS(Cart)= 0.00003381 RMS(Int)= 0.00000332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99679 -0.02056 -0.08691 0.00000 -0.08691 2.90988 R2 1.98391 0.03062 0.07164 0.00000 0.07164 2.05555 R3 1.98235 0.03138 0.07254 0.00000 0.07254 2.05489 R4 2.79803 0.00962 0.05904 0.00000 0.05904 2.85708 R5 1.96873 0.03555 0.08115 0.00000 0.08115 2.04988 R6 1.96909 0.03423 0.08066 0.00000 0.08066 2.04976 R7 2.81664 0.01235 0.05540 0.00000 0.05540 2.87204 R8 2.48433 0.01102 0.00356 0.00000 0.00356 2.48790 R9 1.99910 0.01693 0.03477 0.00000 0.03477 2.03387 R10 1.97285 0.02308 0.05528 0.00000 0.05528 2.02813 R11 1.96990 0.02631 0.05612 0.00000 0.05612 2.02601 R12 2.48253 0.00925 0.00388 0.00000 0.00388 2.48641 R13 1.99132 0.02064 0.04276 0.00000 0.04276 2.03409 R14 1.97901 0.02023 0.04869 0.00000 0.04869 2.02771 R15 1.98371 0.02066 0.04750 0.00000 0.04750 2.03121 A1 1.88531 0.00330 0.01522 0.00000 0.01522 1.90053 A2 1.87755 0.00468 0.02462 0.00000 0.02462 1.90217 A3 2.05144 -0.01283 -0.03919 0.00000 -0.03919 2.01226 A4 1.80240 0.00184 0.05610 0.00000 0.05610 1.85850 A5 1.91075 0.00310 -0.01860 0.00000 -0.01860 1.89215 A6 1.91971 0.00175 -0.02746 0.00000 -0.02747 1.89225 A7 1.88879 0.00191 0.01641 0.00000 0.01641 1.90520 A8 1.87157 0.00701 0.03530 0.00000 0.03530 1.90686 A9 2.00852 -0.01783 -0.05625 0.00000 -0.05626 1.95226 A10 1.90678 -0.00418 -0.03084 0.00000 -0.03084 1.87595 A11 1.87049 0.00924 0.04147 0.00000 0.04146 1.91195 A12 1.91608 0.00393 -0.00606 0.00000 -0.00606 1.91002 A13 2.27875 -0.01507 -0.06434 0.00000 -0.06433 2.21441 A14 2.05285 -0.00807 -0.05718 0.00000 -0.05717 1.99568 A15 1.94846 0.02329 0.12464 0.00000 0.12464 2.07310 A16 2.08626 0.00215 0.02720 0.00000 0.02721 2.11347 A17 2.10805 0.00646 0.03742 0.00000 0.03743 2.14548 A18 2.07851 -0.00725 -0.05430 0.00000 -0.05429 2.02423 A19 2.24501 -0.01521 -0.07023 0.00000 -0.07023 2.17478 A20 2.05925 -0.00234 -0.03167 0.00000 -0.03167 2.02758 A21 1.97872 0.01756 0.10210 0.00000 0.10210 2.08082 A22 2.08522 0.00323 0.03873 0.00000 0.03873 2.12395 A23 2.11362 0.00376 0.01594 0.00000 0.01594 2.12956 A24 2.08427 -0.00699 -0.05459 0.00000 -0.05459 2.02968 D1 3.02337 0.00361 0.12427 0.00000 0.12427 -3.13555 D2 -1.20480 0.00344 0.11611 0.00000 0.11610 -1.08870 D3 0.93219 0.00193 0.09663 0.00000 0.09663 1.02882 D4 1.08833 -0.00223 0.03857 0.00000 0.03857 1.12690 D5 -3.13984 -0.00239 0.03041 0.00000 0.03041 -3.10944 D6 -1.00285 -0.00390 0.01093 0.00000 0.01093 -0.99191 D7 -1.08850 0.00099 0.08347 0.00000 0.08347 -1.00503 D8 0.96652 0.00083 0.07531 0.00000 0.07531 1.04182 D9 3.10351 -0.00068 0.05583 0.00000 0.05583 -3.12384 D10 -0.02490 0.00198 0.00857 0.00000 0.00857 -0.01633 D11 -3.07347 -0.00145 -0.08551 0.00000 -0.08551 3.12420 D12 2.13364 -0.00074 -0.01495 0.00000 -0.01495 2.11869 D13 -0.91494 -0.00417 -0.10903 0.00000 -0.10903 -1.02397 D14 -2.18056 0.00408 0.02698 0.00000 0.02699 -2.15357 D15 1.05406 0.00065 -0.06709 0.00000 -0.06709 0.98696 D16 -2.93405 -0.00070 -0.14923 0.00000 -0.14923 -3.08328 D17 0.18463 0.00039 -0.12340 0.00000 -0.12340 0.06123 D18 1.24789 0.00147 -0.16290 0.00000 -0.16290 1.08499 D19 -1.91662 0.00255 -0.13707 0.00000 -0.13707 -2.05368 D20 -0.82114 -0.00103 -0.14644 0.00000 -0.14645 -0.96758 D21 2.29754 0.00006 -0.12062 0.00000 -0.12062 2.17692 D22 -3.08338 -0.00304 -0.05893 0.00000 -0.05893 3.14088 D23 -0.09737 0.00640 0.10078 0.00000 0.10079 0.00341 D24 -0.03045 -0.00097 0.03084 0.00000 0.03084 0.00039 D25 2.95556 0.00847 0.19055 0.00000 0.19055 -3.13708 D26 3.12529 0.00138 0.02019 0.00000 0.02019 -3.13770 D27 -0.00302 0.00039 0.00674 0.00000 0.00674 0.00371 D28 0.00574 0.00053 -0.00485 0.00000 -0.00485 0.00089 D29 -3.12257 -0.00046 -0.01830 0.00000 -0.01830 -3.14087 Item Value Threshold Converged? Maximum Force 0.035548 0.000450 NO RMS Force 0.012423 0.000300 NO Maximum Displacement 0.322995 0.001800 NO RMS Displacement 0.110475 0.001200 NO Predicted change in Energy=-3.308121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.156478 1.696371 -0.162271 2 6 0 -2.539488 0.287006 -0.098027 3 1 0 -2.743930 2.222676 -1.020181 4 1 0 -2.852130 2.256303 0.718804 5 1 0 -2.952672 -0.244074 0.752808 6 1 0 -2.813627 -0.264527 -0.990889 7 6 0 -4.664853 1.737501 -0.256911 8 6 0 -5.481779 0.706246 -0.306081 9 1 0 -5.080792 2.729789 -0.283907 10 1 0 -6.544159 0.843409 -0.372294 11 1 0 -5.140144 -0.309640 -0.279577 12 6 0 -1.025120 0.337177 0.020405 13 6 0 -0.240970 -0.719330 0.030523 14 1 0 -0.587588 1.317148 0.103120 15 1 0 0.824547 -0.629694 0.119987 16 1 0 -0.629647 -1.718235 -0.049917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539842 0.000000 3 H 1.087751 2.153830 0.000000 4 H 1.087403 2.154783 1.742672 0.000000 5 H 2.155048 1.084751 3.044983 2.502629 0.000000 6 H 2.156218 1.084686 2.488352 3.046164 1.749351 7 C 1.511901 2.578052 2.123186 2.123003 2.806730 8 C 2.531414 2.979283 3.210190 3.219957 2.901851 9 H 2.187632 3.529868 2.502036 2.489288 3.800991 10 H 3.499719 4.052431 4.094371 4.100956 3.917557 11 H 2.823609 2.674389 3.564121 3.579921 2.419742 12 C 2.534455 1.519820 2.755401 2.740213 2.142363 13 C 3.791170 2.512454 4.003023 4.018243 2.846207 14 H 2.610256 2.216206 2.594533 2.527692 2.907427 15 H 4.619394 3.493508 4.708506 4.712272 3.849226 16 H 4.249356 2.769620 4.576285 4.618150 2.866000 6 7 8 9 10 6 H 0.000000 7 C 2.823805 0.000000 8 C 2.920684 1.316538 0.000000 9 H 3.821752 1.076276 2.063010 0.000000 10 H 3.940438 2.084347 1.073242 2.389075 0.000000 11 H 2.433245 2.101714 1.072120 3.040011 1.819169 12 C 2.140916 3.909663 4.483817 4.718651 5.556102 13 C 2.805120 5.068469 5.441659 5.951401 6.506505 14 H 2.941735 4.114658 4.949117 4.725910 5.994263 15 H 3.821479 5.989923 6.460342 6.806048 7.530617 16 H 2.787196 5.316751 5.430185 6.297012 6.453479 11 12 13 14 15 11 H 0.000000 12 C 4.176336 0.000000 13 C 4.926045 1.315751 0.000000 14 H 4.849604 1.076392 2.067040 0.000000 15 H 5.986620 2.089503 1.073016 2.405120 0.000000 16 H 4.730905 2.094292 1.074872 3.039529 1.824409 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 -0.637578 0.869627 -0.017197 2 6 0 0.421834 -0.247493 0.011149 3 1 0 -0.482570 1.479591 -0.904394 4 1 0 -0.484657 1.523991 0.837712 5 1 0 0.267390 -0.862366 0.891357 6 1 0 0.293695 -0.884119 -0.857662 7 6 0 -2.074020 0.398064 -0.006893 8 6 0 -2.496111 -0.848910 0.006132 9 1 0 -2.801416 1.191320 -0.009942 10 1 0 -3.544332 -1.079190 0.013282 11 1 0 -1.830557 -1.689397 0.013980 12 6 0 1.834591 0.312696 0.023698 13 6 0 2.928384 -0.417572 -0.015376 14 1 0 1.919848 1.384672 0.070787 15 1 0 3.904451 0.027896 -0.000703 16 1 0 2.895546 -1.490865 -0.063497 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9024873 1.5226968 1.3727163 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 214.4365251658 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= 7.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000000 0.000002 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006299 0.000144 -0.000730 Ang= -0.73 deg. Keep R1 ints in memory in canonical form, NReq=4722575. 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) = -231.687348397 A.U. after 5 cycles NFock= 5 Conv=0.64D-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 0.000398354 -0.000361970 -0.000425414 2 6 -0.000719582 0.000599238 -0.000309691 3 1 0.000117920 0.000186128 0.000058222 4 1 0.000049452 0.000056445 0.000244322 5 1 0.000175124 0.000018136 0.000394252 6 1 -0.000133334 -0.000156630 0.000004210 7 6 -0.000253520 -0.000476601 0.000093197 8 6 -0.000097294 0.000289416 0.000322902 9 1 -0.000007195 0.000363935 -0.000213195 10 1 -0.000146965 -0.000069029 -0.000072547 11 1 0.000247015 -0.000271293 -0.000188435 12 6 0.000206697 0.000029830 0.000108580 13 6 0.000094184 -0.000078198 -0.000166798 14 1 -0.000075236 0.000128966 0.000186851 15 1 0.000194457 -0.000049988 0.000022280 16 1 -0.000050078 -0.000208387 -0.000058738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719582 RMS 0.000246324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545656 RMS 0.000178493 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 1 2 3 4 5 6 8 7 10 ITU= 0 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00065 0.00219 0.00476 0.01406 0.01519 Eigenvalues --- 0.03035 0.03050 0.03070 0.03653 0.03801 Eigenvalues --- 0.04178 0.05346 0.05541 0.08624 0.09657 Eigenvalues --- 0.12563 0.13186 0.14777 0.15949 0.16001 Eigenvalues --- 0.16041 0.16147 0.16501 0.21148 0.21641 Eigenvalues --- 0.24098 0.26903 0.28691 0.30400 0.31155 Eigenvalues --- 0.31333 0.31409 0.32305 0.33492 0.33655 Eigenvalues --- 0.33871 0.33893 0.34047 0.34632 0.45918 Eigenvalues --- 0.60506 0.62296 RFO step: Lambda=-7.56232385D-04 EMin=-6.50460963D-04 Quartic linear search produced a step of -0.00264. Iteration 1 RMS(Cart)= 0.09519266 RMS(Int)= 0.06106530 Iteration 2 RMS(Cart)= 0.09316105 RMS(Int)= 0.00472717 Iteration 3 RMS(Cart)= 0.00658987 RMS(Int)= 0.00003268 Iteration 4 RMS(Cart)= 0.00002280 RMS(Int)= 0.00002548 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90988 -0.00037 0.00000 0.01722 0.01722 2.92710 R2 2.05555 0.00009 0.00000 0.00460 0.00460 2.06015 R3 2.05489 0.00024 0.00000 0.00075 0.00075 2.05564 R4 2.85708 0.00026 0.00000 -0.00579 -0.00579 2.85129 R5 2.04988 0.00023 0.00000 0.00449 0.00450 2.05438 R6 2.04976 0.00011 0.00000 0.00368 0.00368 2.05344 R7 2.87204 0.00037 0.00000 -0.00943 -0.00942 2.86262 R8 2.48790 0.00004 0.00000 0.00223 0.00223 2.49013 R9 2.03387 0.00034 0.00000 0.00011 0.00011 2.03398 R10 2.02813 0.00014 0.00000 0.00176 0.00176 2.02990 R11 2.02601 0.00033 0.00000 0.00052 0.00052 2.02654 R12 2.48641 0.00041 0.00000 0.00197 0.00197 2.48838 R13 2.03409 0.00010 0.00000 0.00133 0.00133 2.03541 R14 2.02771 0.00019 0.00000 0.00208 0.00208 2.02979 R15 2.03121 0.00022 0.00000 0.00041 0.00041 2.03162 A1 1.90053 0.00022 0.00000 -0.00926 -0.00927 1.89126 A2 1.90217 0.00009 0.00000 -0.00420 -0.00422 1.89795 A3 2.01226 -0.00055 0.00000 -0.00217 -0.00216 2.01009 A4 1.85850 -0.00011 0.00000 -0.00456 -0.00465 1.85385 A5 1.89215 0.00015 0.00000 0.00550 0.00547 1.89762 A6 1.89225 0.00022 0.00000 0.01452 0.01451 1.90676 A7 1.90520 0.00005 0.00000 -0.00770 -0.00773 1.89747 A8 1.90686 -0.00014 0.00000 -0.00514 -0.00517 1.90169 A9 1.95226 0.00028 0.00000 0.00668 0.00668 1.95895 A10 1.87595 0.00008 0.00000 -0.00300 -0.00306 1.87289 A11 1.91195 -0.00025 0.00000 0.00526 0.00528 1.91723 A12 1.91002 -0.00002 0.00000 0.00347 0.00348 1.91351 A13 2.21441 -0.00028 0.00000 -0.00860 -0.00863 2.20578 A14 1.99568 0.00002 0.00000 0.01721 0.01718 2.01286 A15 2.07310 0.00026 0.00000 -0.00860 -0.00862 2.06447 A16 2.11347 0.00021 0.00000 -0.00213 -0.00213 2.11134 A17 2.14548 -0.00024 0.00000 -0.00255 -0.00255 2.14294 A18 2.02423 0.00003 0.00000 0.00466 0.00466 2.02889 A19 2.17478 -0.00002 0.00000 0.00881 0.00879 2.18357 A20 2.02758 -0.00010 0.00000 -0.00048 -0.00049 2.02709 A21 2.08082 0.00013 0.00000 -0.00835 -0.00836 2.07246 A22 2.12395 0.00007 0.00000 -0.00397 -0.00397 2.11998 A23 2.12956 -0.00001 0.00000 0.00050 0.00050 2.13006 A24 2.02968 -0.00006 0.00000 0.00347 0.00347 2.03315 D1 -3.13555 -0.00009 0.00000 0.04958 0.04957 -3.08598 D2 -1.08870 -0.00006 0.00000 0.03862 0.03865 -1.05005 D3 1.02882 0.00001 0.00000 0.04385 0.04387 1.07269 D4 1.12690 -0.00014 0.00000 0.06237 0.06233 1.18923 D5 -3.10944 -0.00010 0.00000 0.05141 0.05141 -3.05802 D6 -0.99191 -0.00004 0.00000 0.05664 0.05662 -0.93529 D7 -1.00503 -0.00011 0.00000 0.04811 0.04810 -0.95692 D8 1.04182 -0.00007 0.00000 0.03715 0.03718 1.07901 D9 -3.12384 -0.00001 0.00000 0.04238 0.04240 -3.08144 D10 -0.01633 -0.00006 0.00000 -0.02688 -0.02691 -0.04323 D11 3.12420 0.00002 0.00000 -0.01280 -0.01275 3.11145 D12 2.11869 -0.00003 0.00000 -0.03623 -0.03630 2.08239 D13 -1.02397 0.00005 0.00000 -0.02215 -0.02214 -1.04611 D14 -2.15357 0.00004 0.00000 -0.03110 -0.03112 -2.18469 D15 0.98696 0.00012 0.00000 -0.01701 -0.01696 0.97000 D16 -3.08328 0.00018 0.00000 0.39805 0.39805 -2.68523 D17 0.06123 0.00016 0.00000 0.40729 0.40729 0.46852 D18 1.08499 0.00010 0.00000 0.39979 0.39977 1.48476 D19 -2.05368 0.00009 0.00000 0.40902 0.40902 -1.64467 D20 -0.96758 0.00017 0.00000 0.39832 0.39832 -0.56927 D21 2.17692 0.00015 0.00000 0.40755 0.40757 2.58449 D22 3.14088 0.00010 0.00000 0.01287 0.01281 -3.12949 D23 0.00341 -0.00013 0.00000 0.01582 0.01577 0.01918 D24 0.00039 0.00001 0.00000 -0.00178 -0.00173 -0.00134 D25 -3.13708 -0.00021 0.00000 0.00117 0.00123 -3.13585 D26 -3.13770 0.00000 0.00000 0.01523 0.01522 -3.12249 D27 0.00371 0.00003 0.00000 0.01581 0.01579 0.01951 D28 0.00089 0.00001 0.00000 0.00575 0.00576 0.00665 D29 -3.14087 0.00004 0.00000 0.00633 0.00634 -3.13454 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.875959 0.001800 NO RMS Displacement 0.186213 0.001200 NO Predicted change in Energy=-6.166813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.149110 1.688437 -0.220867 2 6 0 -2.553385 0.276506 0.004572 3 1 0 -2.723403 2.098537 -1.136888 4 1 0 -2.819389 2.339798 0.585556 5 1 0 -3.016309 -0.160839 0.885641 6 1 0 -2.809953 -0.354252 -0.842236 7 6 0 -4.653756 1.741794 -0.319757 8 6 0 -5.476734 0.713499 -0.278551 9 1 0 -5.072237 2.725200 -0.447356 10 1 0 -6.538251 0.851106 -0.368536 11 1 0 -5.138655 -0.295940 -0.149048 12 6 0 -1.048772 0.309903 0.177035 13 6 0 -0.232608 -0.686070 -0.098395 14 1 0 -0.635932 1.225265 0.566658 15 1 0 0.826180 -0.604311 0.062881 16 1 0 -0.586517 -1.620509 -0.495116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548955 0.000000 3 H 1.090185 2.156765 0.000000 4 H 1.087798 2.159970 1.741905 0.000000 5 H 2.159124 1.087130 3.046506 2.526264 0.000000 6 H 2.161875 1.086631 2.471939 3.049030 1.750872 7 C 1.508836 2.581437 2.126319 2.131221 2.784641 8 C 2.524215 2.969359 3.199359 3.233112 2.858934 9 H 2.196495 3.541886 2.526892 2.508141 3.785887 10 H 3.494167 4.043332 4.086503 4.117819 3.873121 11 H 2.810907 2.652342 3.541580 3.586886 2.364992 12 C 2.543640 1.514833 2.780287 2.724417 2.143577 13 C 3.762880 2.514589 3.877700 4.039195 2.998864 14 H 2.674095 2.211946 2.832350 2.451535 2.772945 15 H 4.597841 3.492950 4.619997 4.714991 3.954532 16 H 4.194189 2.777935 4.336987 4.673071 3.152938 6 7 8 9 10 6 H 0.000000 7 C 2.840070 0.000000 8 C 2.927380 1.317718 0.000000 9 H 3.841469 1.076335 2.058896 0.000000 10 H 3.946832 2.084952 1.074175 2.380680 0.000000 11 H 2.430383 2.101577 1.072397 3.036558 1.822843 12 C 2.140508 3.910630 4.469597 4.734110 5.543007 13 C 2.702982 5.048769 5.430663 5.931319 6.495923 14 H 3.034176 4.146739 4.940611 4.791538 5.987649 15 H 3.755427 5.973301 6.448250 6.792445 7.519255 16 H 2.582164 5.279987 5.422980 6.245731 6.445777 11 12 13 14 15 11 H 0.000000 12 C 4.147351 0.000000 13 C 4.921795 1.316793 0.000000 14 H 4.806330 1.077093 2.063532 0.000000 15 H 5.976560 2.089082 1.074117 2.395603 0.000000 16 H 4.753547 2.095699 1.075088 3.037800 1.827493 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 -0.629747 0.863347 -0.090687 2 6 0 0.418650 -0.258409 0.113730 3 1 0 -0.425753 1.354808 -1.042188 4 1 0 -0.487296 1.619319 0.678416 5 1 0 0.186605 -0.789361 1.033566 6 1 0 0.335454 -0.972182 -0.701361 7 6 0 -2.067969 0.407298 -0.079597 8 6 0 -2.493388 -0.834204 0.039019 9 1 0 -2.799647 1.188595 -0.192376 10 1 0 -3.542905 -1.062614 0.025025 11 1 0 -1.828405 -1.666782 0.160037 12 6 0 1.832390 0.282292 0.174568 13 6 0 2.916348 -0.394300 -0.143555 14 1 0 1.937743 1.297860 0.517571 15 1 0 3.894166 0.042660 -0.061908 16 1 0 2.872331 -1.408447 -0.497651 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8303038 1.5236805 1.3843937 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 214.4560537761 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= 7.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.008456 0.000810 0.001064 Ang= 0.98 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=4722521. 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) = -231.688417508 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006850966 -0.001641487 -0.001687181 2 6 -0.004643919 0.000997812 -0.002503592 3 1 -0.000980484 -0.000051191 0.001425745 4 1 -0.001439635 0.000044905 0.000332464 5 1 0.001694614 0.001034853 0.000511015 6 1 0.000615301 -0.000070632 0.001851223 7 6 -0.003049494 -0.002911397 -0.000451321 8 6 -0.000036756 0.001418637 0.000713087 9 1 0.001694887 0.000889310 -0.000106645 10 1 0.000527764 -0.000570673 0.000225328 11 1 -0.000482126 -0.000122323 -0.000553853 12 6 0.001637195 0.000773265 0.000226645 13 6 -0.000903780 0.000602405 -0.000925326 14 1 -0.001131134 -0.000067299 0.001203334 15 1 -0.000623339 -0.000497077 -0.000160668 16 1 0.000269940 0.000170891 -0.000100254 ------------------------------------------------------------------- Cartesian Forces: Max 0.006850966 RMS 0.001637831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003855400 RMS 0.000938758 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 10 11 DE= -1.07D-03 DEPred=-6.17D-04 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 8.4853D-01 3.0059D+00 Trust test= 1.73D+00 RLast= 1.00D+00 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- -0.00172 0.00221 0.00465 0.01400 0.01477 Eigenvalues --- 0.03028 0.03042 0.03070 0.03651 0.03761 Eigenvalues --- 0.04117 0.05312 0.05468 0.08185 0.09564 Eigenvalues --- 0.12547 0.13183 0.14252 0.15913 0.15999 Eigenvalues --- 0.16032 0.16139 0.16459 0.21017 0.21646 Eigenvalues --- 0.23204 0.26981 0.28491 0.29205 0.31100 Eigenvalues --- 0.31329 0.31375 0.32290 0.33490 0.33655 Eigenvalues --- 0.33869 0.33884 0.33991 0.34638 0.45720 Eigenvalues --- 0.60480 0.62183 Use linear search instead of GDIIS. RFO step: Lambda=-3.23232681D-03 EMin=-1.72304780D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09175129 RMS(Int)= 0.06245049 Iteration 2 RMS(Cart)= 0.09346139 RMS(Int)= 0.00536388 Iteration 3 RMS(Cart)= 0.00737701 RMS(Int)= 0.00009236 Iteration 4 RMS(Cart)= 0.00003647 RMS(Int)= 0.00008718 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92710 -0.00386 0.00000 -0.01766 -0.01766 2.90944 R2 2.06015 -0.00160 0.00000 -0.01182 -0.01182 2.04833 R3 2.05564 -0.00016 0.00000 -0.00111 -0.00111 2.05453 R4 2.85129 0.00131 0.00000 0.01184 0.01184 2.86313 R5 2.05438 -0.00072 0.00000 -0.00360 -0.00360 2.05077 R6 2.05344 -0.00155 0.00000 -0.01155 -0.01155 2.04189 R7 2.86262 -0.00070 0.00000 -0.01279 -0.01279 2.84983 R8 2.49013 -0.00056 0.00000 -0.00074 -0.00074 2.48938 R9 2.03398 0.00017 0.00000 0.00238 0.00238 2.03636 R10 2.02990 -0.00061 0.00000 -0.00419 -0.00419 2.02571 R11 2.02654 -0.00010 0.00000 -0.00075 -0.00075 2.02578 R12 2.48838 -0.00074 0.00000 -0.00063 -0.00063 2.48775 R13 2.03541 -0.00006 0.00000 -0.00026 -0.00026 2.03515 R14 2.02979 -0.00068 0.00000 -0.00320 -0.00320 2.02659 R15 2.03162 -0.00020 0.00000 -0.00126 -0.00126 2.03037 A1 1.89126 0.00057 0.00000 0.01504 0.01501 1.90627 A2 1.89795 0.00052 0.00000 0.00454 0.00445 1.90240 A3 2.01009 0.00007 0.00000 -0.00489 -0.00491 2.00519 A4 1.85385 0.00011 0.00000 0.00153 0.00144 1.85529 A5 1.89762 -0.00038 0.00000 -0.00140 -0.00139 1.89623 A6 1.90676 -0.00087 0.00000 -0.01410 -0.01412 1.89264 A7 1.89747 0.00115 0.00000 0.01265 0.01236 1.90983 A8 1.90169 0.00088 0.00000 0.01287 0.01279 1.91448 A9 1.95895 -0.00179 0.00000 -0.01074 -0.01076 1.94819 A10 1.87289 -0.00005 0.00000 0.01136 0.01115 1.88404 A11 1.91723 -0.00041 0.00000 -0.02576 -0.02574 1.89150 A12 1.91351 0.00031 0.00000 0.00097 0.00104 1.91455 A13 2.20578 0.00196 0.00000 0.01240 0.01229 2.21807 A14 2.01286 -0.00292 0.00000 -0.02361 -0.02372 1.98913 A15 2.06447 0.00096 0.00000 0.01152 0.01140 2.07588 A16 2.11134 0.00034 0.00000 0.00722 0.00720 2.11854 A17 2.14294 0.00035 0.00000 -0.00094 -0.00096 2.14198 A18 2.02889 -0.00070 0.00000 -0.00622 -0.00624 2.02265 A19 2.18357 -0.00153 0.00000 -0.00875 -0.00879 2.17478 A20 2.02709 -0.00033 0.00000 -0.01095 -0.01099 2.01610 A21 2.07246 0.00186 0.00000 0.01953 0.01949 2.09195 A22 2.11998 0.00046 0.00000 0.00549 0.00548 2.12546 A23 2.13006 -0.00003 0.00000 -0.00121 -0.00121 2.12884 A24 2.03315 -0.00043 0.00000 -0.00428 -0.00428 2.02887 D1 -3.08598 -0.00063 0.00000 -0.02829 -0.02837 -3.11435 D2 -1.05005 0.00043 0.00000 -0.00063 -0.00053 -1.05057 D3 1.07269 0.00025 0.00000 0.00246 0.00250 1.07519 D4 1.18923 -0.00133 0.00000 -0.04045 -0.04059 1.14864 D5 -3.05802 -0.00027 0.00000 -0.01279 -0.01274 -3.07076 D6 -0.93529 -0.00045 0.00000 -0.00970 -0.00971 -0.94500 D7 -0.95692 -0.00064 0.00000 -0.02201 -0.02211 -0.97903 D8 1.07901 0.00042 0.00000 0.00565 0.00574 1.08475 D9 -3.08144 0.00024 0.00000 0.00874 0.00877 -3.07267 D10 -0.04323 -0.00005 0.00000 -0.00681 -0.00688 -0.05011 D11 3.11145 -0.00022 0.00000 -0.03608 -0.03594 3.07551 D12 2.08239 0.00045 0.00000 0.00834 0.00822 2.09062 D13 -1.04611 0.00028 0.00000 -0.02093 -0.02084 -1.06695 D14 -2.18469 -0.00010 0.00000 0.00175 0.00162 -2.18307 D15 0.97000 -0.00027 0.00000 -0.02752 -0.02744 0.94256 D16 -2.68523 0.00074 0.00000 0.39333 0.39349 -2.29174 D17 0.46852 0.00078 0.00000 0.40991 0.40995 0.87847 D18 1.48476 0.00075 0.00000 0.40234 0.40228 1.88705 D19 -1.64467 0.00079 0.00000 0.41891 0.41874 -1.22593 D20 -0.56927 0.00087 0.00000 0.40319 0.40326 -0.16601 D21 2.58449 0.00092 0.00000 0.41976 0.41971 3.00420 D22 -3.12949 -0.00018 0.00000 -0.01865 -0.01880 3.13489 D23 0.01918 -0.00052 0.00000 -0.03075 -0.03090 -0.01172 D24 -0.00134 -0.00004 0.00000 0.01116 0.01131 0.00997 D25 -3.13585 -0.00038 0.00000 -0.00094 -0.00079 -3.13664 D26 -3.12249 0.00011 0.00000 0.02166 0.02174 -3.10075 D27 0.01951 0.00019 0.00000 0.02748 0.02756 0.04707 D28 0.00665 0.00005 0.00000 0.00449 0.00441 0.01106 D29 -3.13454 0.00013 0.00000 0.01031 0.01023 -3.12431 Item Value Threshold Converged? Maximum Force 0.003855 0.000450 NO RMS Force 0.000939 0.000300 NO Maximum Displacement 0.741134 0.001800 NO RMS Displacement 0.186713 0.001200 NO Predicted change in Energy=-3.157136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.116624 1.636758 -0.274735 2 6 0 -2.572407 0.249827 0.113403 3 1 0 -2.673699 1.943473 -1.215294 4 1 0 -2.793484 2.363820 0.466200 5 1 0 -3.034621 -0.072654 1.040804 6 1 0 -2.826619 -0.468497 -0.652700 7 6 0 -4.624353 1.717911 -0.400045 8 6 0 -5.486905 0.731411 -0.265259 9 1 0 -4.993595 2.708534 -0.608704 10 1 0 -6.541483 0.894033 -0.367797 11 1 0 -5.187048 -0.275682 -0.053056 12 6 0 -1.077530 0.274755 0.310826 13 6 0 -0.238591 -0.588948 -0.221402 14 1 0 -0.708091 1.051553 0.958848 15 1 0 0.814227 -0.550753 -0.020876 16 1 0 -0.568008 -1.367417 -0.884618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539611 0.000000 3 H 1.083932 2.155025 0.000000 4 H 1.087209 2.154602 1.737372 0.000000 5 H 2.158578 1.085223 3.047132 2.514901 0.000000 6 H 2.158485 1.080521 2.481430 3.045497 1.751546 7 C 1.515102 2.574759 2.126161 2.125949 2.794534 8 C 2.537316 2.978189 3.207146 3.233312 2.892407 9 H 2.187066 3.525455 2.516980 2.472798 3.780670 10 H 3.505704 4.049707 4.096258 4.111365 3.900862 11 H 2.827229 2.672119 3.548573 3.600798 2.422952 12 C 2.521079 1.508063 2.767927 2.707920 2.117490 13 C 3.638638 2.502465 3.651127 3.964734 3.110869 14 H 2.768615 2.198458 3.063664 2.512691 2.585208 15 H 4.505689 3.482563 4.451227 4.663428 4.021116 16 H 3.986536 2.762089 3.937674 4.549680 3.386420 6 7 8 9 10 6 H 0.000000 7 C 2.841840 0.000000 8 C 2.943978 1.317324 0.000000 9 H 3.845938 1.077596 2.066476 0.000000 10 H 3.967098 2.086912 1.071959 2.397167 0.000000 11 H 2.443026 2.100343 1.071999 3.041663 1.817083 12 C 2.130756 3.894610 4.470234 4.701529 5.540651 13 C 2.626484 4.958671 5.412030 5.799436 6.476659 14 H 3.065257 4.198540 4.943480 4.854725 5.984419 15 H 3.696177 5.904977 6.434899 6.685752 7.504280 16 H 2.441960 5.119374 5.383701 6.022900 6.408094 11 12 13 14 15 11 H 0.000000 12 C 4.162155 0.000000 13 C 4.961221 1.316461 0.000000 14 H 4.779808 1.076955 2.074768 0.000000 15 H 6.007662 2.090510 1.072424 2.417580 0.000000 16 H 4.818601 2.094142 1.074424 3.044570 1.823064 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 -0.574049 0.836899 -0.128162 2 6 0 0.412271 -0.293582 0.217651 3 1 0 -0.316547 1.251502 -1.095998 4 1 0 -0.454257 1.643443 0.590976 5 1 0 0.140764 -0.729568 1.173637 6 1 0 0.353099 -1.070175 -0.531301 7 6 0 -2.032344 0.426462 -0.149471 8 6 0 -2.520263 -0.782208 0.041301 9 1 0 -2.713923 1.241502 -0.329397 10 1 0 -3.575347 -0.969359 0.011851 11 1 0 -1.898672 -1.635083 0.229475 12 6 0 1.829008 0.214542 0.312095 13 6 0 2.864451 -0.343633 -0.278977 14 1 0 1.970380 1.081261 0.935509 15 1 0 3.859640 0.034958 -0.151063 16 1 0 2.760414 -1.199359 -0.920301 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7374139 1.5329239 1.4190188 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 215.0634540507 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= 7.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.007928 0.000524 0.005991 Ang= -1.14 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=4722622. 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) = -231.690328532 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002944736 -0.000844216 0.001525222 2 6 0.001606752 0.001380756 -0.000001946 3 1 0.001273107 -0.000024890 -0.001844348 4 1 -0.000571834 0.000273886 0.000476141 5 1 -0.001912044 0.000874926 0.000496083 6 1 -0.000910619 -0.002155453 -0.001121246 7 6 -0.000433478 0.001656956 0.001675799 8 6 0.002436420 0.000483892 -0.000649537 9 1 -0.000335043 -0.000790392 -0.000746076 10 1 -0.000921344 0.000601029 -0.000187137 11 1 0.000220290 -0.000521966 0.000269961 12 6 0.001374492 -0.002037927 -0.000016003 13 6 0.000326357 0.001845795 -0.000828345 14 1 0.000331589 -0.000678159 0.000673024 15 1 0.000862122 0.000454589 -0.000441353 16 1 -0.000402035 -0.000518827 0.000719761 ------------------------------------------------------------------- Cartesian Forces: Max 0.002944736 RMS 0.001135373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002469302 RMS 0.000824971 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 Update second derivatives using D2CorX and points 11 12 DE= -1.91D-03 DEPred=-3.16D-03 R= 6.05D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 1.4270D+00 3.0176D+00 Trust test= 6.05D-01 RLast= 1.01D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00091 0.00234 0.00474 0.01431 0.01636 Eigenvalues --- 0.03048 0.03070 0.03160 0.03676 0.03884 Eigenvalues --- 0.04245 0.05392 0.05602 0.09212 0.09667 Eigenvalues --- 0.12742 0.13326 0.15299 0.15988 0.16004 Eigenvalues --- 0.16108 0.16303 0.16544 0.21625 0.21726 Eigenvalues --- 0.24956 0.27002 0.28983 0.31139 0.31303 Eigenvalues --- 0.31369 0.32293 0.33404 0.33499 0.33781 Eigenvalues --- 0.33871 0.33916 0.34486 0.36085 0.45973 Eigenvalues --- 0.60575 0.62300 RFO step: Lambda=-7.85836310D-04 EMin= 9.09533848D-04 Quartic linear search produced a step of 0.21964. Iteration 1 RMS(Cart)= 0.10635847 RMS(Int)= 0.01069682 Iteration 2 RMS(Cart)= 0.01714262 RMS(Int)= 0.00014409 Iteration 3 RMS(Cart)= 0.00020900 RMS(Int)= 0.00005167 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90944 0.00107 -0.00388 0.00410 0.00022 2.90966 R2 2.04833 0.00211 -0.00260 0.00727 0.00467 2.05301 R3 2.05453 0.00034 -0.00024 0.00065 0.00041 2.05493 R4 2.86313 -0.00092 0.00260 -0.00334 -0.00074 2.86239 R5 2.05077 0.00098 -0.00079 0.00409 0.00330 2.05407 R6 2.04189 0.00244 -0.00254 0.00840 0.00586 2.04775 R7 2.84983 0.00247 -0.00281 0.00237 -0.00044 2.84938 R8 2.48938 -0.00162 -0.00016 -0.00292 -0.00308 2.48630 R9 2.03636 -0.00047 0.00052 -0.00285 -0.00233 2.03403 R10 2.02571 0.00102 -0.00092 0.00343 0.00251 2.02822 R11 2.02578 0.00061 -0.00017 0.00135 0.00119 2.02697 R12 2.48775 -0.00045 -0.00014 -0.00179 -0.00193 2.48582 R13 2.03515 0.00003 -0.00006 0.00050 0.00044 2.03559 R14 2.02659 0.00078 -0.00070 0.00214 0.00144 2.02803 R15 2.03037 0.00005 -0.00028 -0.00046 -0.00073 2.02963 A1 1.90627 -0.00112 0.00330 -0.01126 -0.00796 1.89831 A2 1.90240 0.00020 0.00098 0.00392 0.00488 1.90728 A3 2.00519 0.00118 -0.00108 0.00687 0.00579 2.01098 A4 1.85529 0.00040 0.00032 0.00457 0.00487 1.86017 A5 1.89623 0.00008 -0.00031 0.00046 0.00017 1.89639 A6 1.89264 -0.00079 -0.00310 -0.00458 -0.00769 1.88495 A7 1.90983 -0.00123 0.00272 -0.01186 -0.00919 1.90064 A8 1.91448 0.00030 0.00281 0.00370 0.00650 1.92099 A9 1.94819 -0.00020 -0.00236 -0.00596 -0.00832 1.93987 A10 1.88404 -0.00013 0.00245 -0.00316 -0.00076 1.88328 A11 1.89150 0.00144 -0.00565 0.01626 0.01056 1.90206 A12 1.91455 -0.00017 0.00023 0.00116 0.00140 1.91595 A13 2.21807 -0.00127 0.00270 -0.00534 -0.00280 2.21527 A14 1.98913 0.00124 -0.00521 0.00476 -0.00061 1.98852 A15 2.07588 0.00004 0.00250 0.00108 0.00343 2.07930 A16 2.11854 -0.00058 0.00158 -0.00424 -0.00266 2.11588 A17 2.14198 0.00023 -0.00021 0.00361 0.00339 2.14537 A18 2.02265 0.00036 -0.00137 0.00065 -0.00072 2.02193 A19 2.17478 0.00129 -0.00193 0.00528 0.00317 2.17795 A20 2.01610 -0.00018 -0.00241 -0.00233 -0.00492 2.01118 A21 2.09195 -0.00109 0.00428 -0.00202 0.00209 2.09404 A22 2.12546 0.00022 0.00120 0.00222 0.00342 2.12888 A23 2.12884 -0.00039 -0.00027 -0.00235 -0.00262 2.12623 A24 2.02887 0.00017 -0.00094 0.00016 -0.00079 2.02808 D1 -3.11435 0.00037 -0.00623 -0.03766 -0.04389 3.12494 D2 -1.05057 -0.00035 -0.00012 -0.04638 -0.04648 -1.09705 D3 1.07519 -0.00048 0.00055 -0.04635 -0.04581 1.02938 D4 1.14864 0.00040 -0.00891 -0.03908 -0.04800 1.10064 D5 -3.07076 -0.00032 -0.00280 -0.04780 -0.05058 -3.12135 D6 -0.94500 -0.00046 -0.00213 -0.04777 -0.04992 -0.99491 D7 -0.97903 0.00045 -0.00486 -0.04087 -0.04574 -1.02477 D8 1.08475 -0.00027 0.00126 -0.04959 -0.04832 1.03643 D9 -3.07267 -0.00041 0.00193 -0.04956 -0.04765 -3.12033 D10 -0.05011 0.00022 -0.00151 0.04737 0.04585 -0.00427 D11 3.07551 0.00074 -0.00789 0.08443 0.07655 -3.13113 D12 2.09062 -0.00036 0.00181 0.03783 0.03962 2.13024 D13 -1.06695 0.00016 -0.00458 0.07489 0.07032 -0.99663 D14 -2.18307 -0.00026 0.00036 0.04104 0.04139 -2.14168 D15 0.94256 0.00026 -0.00603 0.07810 0.07209 1.01464 D16 -2.29174 0.00050 0.08643 0.15497 0.24139 -2.05035 D17 0.87847 -0.00003 0.09004 0.11690 0.20696 1.08543 D18 1.88705 0.00121 0.08836 0.16272 0.25107 2.13812 D19 -1.22593 0.00068 0.09197 0.12465 0.21664 -1.00929 D20 -0.16601 0.00063 0.08857 0.15647 0.24502 0.07901 D21 3.00420 0.00010 0.09219 0.11840 0.21059 -3.06839 D22 3.13489 0.00028 -0.00413 0.01820 0.01405 -3.13424 D23 -0.01172 0.00040 -0.00679 0.02458 0.01778 0.00607 D24 0.00997 -0.00027 0.00248 -0.02053 -0.01803 -0.00806 D25 -3.13664 -0.00014 -0.00017 -0.01414 -0.01430 3.13225 D26 -3.10075 -0.00092 0.00478 -0.04051 -0.03575 -3.13650 D27 0.04707 -0.00109 0.00605 -0.04605 -0.04001 0.00705 D28 0.01106 -0.00035 0.00097 -0.00089 0.00010 0.01116 D29 -3.12431 -0.00052 0.00225 -0.00643 -0.00416 -3.12847 Item Value Threshold Converged? Maximum Force 0.002469 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.352977 0.001800 NO RMS Displacement 0.120426 0.001200 NO Predicted change in Energy=-7.556934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.099238 1.599502 -0.266529 2 6 0 -2.588556 0.222637 0.196295 3 1 0 -2.614844 1.854558 -1.204924 4 1 0 -2.796833 2.355464 0.454280 5 1 0 -3.059156 -0.027140 1.143739 6 1 0 -2.865625 -0.538007 -0.524046 7 6 0 -4.599034 1.702745 -0.451716 8 6 0 -5.486166 0.749479 -0.263738 9 1 0 -4.932257 2.670400 -0.785134 10 1 0 -6.532381 0.922344 -0.429565 11 1 0 -5.220813 -0.238380 0.059141 12 6 0 -1.091894 0.230969 0.379270 13 6 0 -0.247835 -0.509117 -0.306458 14 1 0 -0.725045 0.908861 1.131746 15 1 0 0.810912 -0.470292 -0.135360 16 1 0 -0.580067 -1.185897 -1.071406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539726 0.000000 3 H 1.086406 2.151109 0.000000 4 H 1.087424 2.158445 1.742694 0.000000 5 H 2.153236 1.086969 3.042107 2.494187 0.000000 6 H 2.165602 1.083623 2.500170 3.055164 1.754978 7 C 1.514709 2.579275 2.127764 2.120095 2.812331 8 C 2.533766 2.980828 3.217377 3.213604 2.911101 9 H 2.185345 3.528126 2.492433 2.489050 3.808645 10 H 3.503084 4.054016 4.100890 4.097479 3.929389 11 H 2.825765 2.675840 3.573418 3.572092 2.427702 12 C 2.513835 1.507829 2.732232 2.725054 2.126300 13 C 3.546599 2.503438 3.463659 3.909212 3.199828 14 H 2.840589 2.195141 3.150510 2.616090 2.514819 15 H 4.426119 3.485188 4.276062 4.620432 4.099988 16 H 3.840898 2.761352 3.660944 4.447809 3.520719 6 7 8 9 10 6 H 0.000000 7 C 2.833886 0.000000 8 C 2.931316 1.315695 0.000000 9 H 3.825311 1.076364 2.066060 0.000000 10 H 3.947993 2.085029 1.073288 2.396357 0.000000 11 H 2.444747 2.101321 1.072627 3.042542 1.818330 12 C 2.133876 3.893160 4.471234 4.696280 5.543565 13 C 2.626976 4.883275 5.387578 5.681749 6.446685 14 H 3.068739 4.259742 4.963975 4.947533 6.013570 15 H 3.697647 5.838638 6.415412 6.578005 7.479970 16 H 2.437856 4.988022 5.335524 5.821901 6.347179 11 12 13 14 15 11 H 0.000000 12 C 4.167822 0.000000 13 C 4.993743 1.315442 0.000000 14 H 4.762203 1.077189 2.075289 0.000000 15 H 6.039314 2.092196 1.073186 2.422144 0.000000 16 H 4.869542 2.091396 1.074036 3.043502 1.822936 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 -0.538330 0.820169 -0.085908 2 6 0 0.406664 -0.338033 0.283293 3 1 0 -0.221527 1.240283 -1.036390 4 1 0 -0.440001 1.612902 0.651925 5 1 0 0.101885 -0.749044 1.242293 6 1 0 0.333838 -1.127246 -0.455679 7 6 0 -2.004108 0.451046 -0.183814 8 6 0 -2.534333 -0.737785 0.007493 9 1 0 -2.644453 1.273333 -0.452816 10 1 0 -3.590772 -0.898595 -0.092629 11 1 0 -1.952688 -1.600319 0.268745 12 6 0 1.834459 0.136022 0.384391 13 6 0 2.819876 -0.281700 -0.380364 14 1 0 2.020360 0.874107 1.146629 15 1 0 3.822390 0.083755 -0.265750 16 1 0 2.665600 -1.007492 -1.156881 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5629365 1.5405429 1.4470671 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 215.3661936569 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= 8.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999658 -0.025752 -0.000138 0.004566 Ang= -3.00 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=4722622. 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) = -231.690896253 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002086431 0.001069562 -0.000651543 2 6 -0.000292546 -0.001256748 0.001784254 3 1 0.000130618 0.000144284 -0.000033668 4 1 0.001002495 -0.000123614 0.000115779 5 1 -0.000354678 -0.000132378 -0.000641225 6 1 -0.000493583 0.000375177 -0.000358178 7 6 0.001886589 -0.000068215 -0.001481047 8 6 -0.000754266 -0.000519003 0.000288511 9 1 -0.000846006 0.000239322 0.000426993 10 1 -0.000123039 0.000199035 -0.000005764 11 1 0.000333508 0.000056450 0.000144978 12 6 0.000263655 0.000575447 0.000757530 13 6 0.000870484 0.000281742 -0.000480221 14 1 0.000648830 -0.000627316 0.000068138 15 1 0.000151785 0.000506392 -0.000085493 16 1 -0.000337415 -0.000720136 0.000150957 ------------------------------------------------------------------- Cartesian Forces: Max 0.002086431 RMS 0.000714987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001635463 RMS 0.000457408 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 12 13 DE= -5.68D-04 DEPred=-7.56D-04 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 6.01D-01 DXNew= 2.4000D+00 1.8043D+00 Trust test= 7.51D-01 RLast= 6.01D-01 DXMaxT set to 1.80D+00 ITU= 1 1 1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00234 0.00470 0.01398 0.01712 Eigenvalues --- 0.02886 0.03062 0.03071 0.03682 0.03847 Eigenvalues --- 0.04300 0.05398 0.05616 0.08902 0.09746 Eigenvalues --- 0.12708 0.13567 0.15338 0.15992 0.16018 Eigenvalues --- 0.16085 0.16250 0.16598 0.21288 0.21637 Eigenvalues --- 0.25050 0.26990 0.28373 0.31221 0.31336 Eigenvalues --- 0.31355 0.32485 0.32827 0.33505 0.33701 Eigenvalues --- 0.33897 0.33927 0.34284 0.34710 0.45960 Eigenvalues --- 0.60648 0.62337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-3.67845620D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04744 -0.04744 Iteration 1 RMS(Cart)= 0.01956671 RMS(Int)= 0.00016825 Iteration 2 RMS(Cart)= 0.00028512 RMS(Int)= 0.00002091 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90966 0.00140 0.00001 0.00388 0.00389 2.91356 R2 2.05301 0.00012 0.00022 -0.00027 -0.00005 2.05296 R3 2.05493 0.00027 0.00002 0.00069 0.00071 2.05564 R4 2.86239 -0.00042 -0.00004 -0.00130 -0.00134 2.86105 R5 2.05407 -0.00037 0.00016 -0.00161 -0.00146 2.05262 R6 2.04775 0.00010 0.00028 -0.00029 -0.00002 2.04773 R7 2.84938 0.00164 -0.00002 0.00476 0.00474 2.85413 R8 2.48630 0.00062 -0.00015 0.00092 0.00078 2.48708 R9 2.03403 0.00034 -0.00011 0.00082 0.00071 2.03474 R10 2.02822 0.00015 0.00012 0.00012 0.00024 2.02846 R11 2.02697 0.00007 0.00006 -0.00009 -0.00004 2.02693 R12 2.48582 0.00062 -0.00009 0.00066 0.00056 2.48639 R13 2.03559 -0.00013 0.00002 -0.00042 -0.00040 2.03519 R14 2.02803 0.00015 0.00007 0.00008 0.00014 2.02817 R15 2.02963 0.00045 -0.00003 0.00109 0.00105 2.03068 A1 1.89831 0.00024 -0.00038 0.00052 0.00014 1.89845 A2 1.90728 -0.00049 0.00023 -0.00429 -0.00406 1.90322 A3 2.01098 -0.00048 0.00027 -0.00093 -0.00065 2.01033 A4 1.86017 -0.00019 0.00023 -0.00221 -0.00198 1.85819 A5 1.89639 0.00008 0.00001 0.00040 0.00040 1.89680 A6 1.88495 0.00086 -0.00036 0.00640 0.00604 1.89099 A7 1.90064 0.00018 -0.00044 0.00316 0.00273 1.90337 A8 1.92099 -0.00064 0.00031 -0.00790 -0.00760 1.91339 A9 1.93987 -0.00031 -0.00039 -0.00302 -0.00342 1.93645 A10 1.88328 -0.00010 -0.00004 -0.00066 -0.00071 1.88257 A11 1.90206 0.00039 0.00050 0.00612 0.00661 1.90867 A12 1.91595 0.00049 0.00007 0.00253 0.00256 1.91851 A13 2.21527 -0.00052 -0.00013 -0.00084 -0.00105 2.21422 A14 1.98852 0.00100 -0.00003 0.00424 0.00413 1.99265 A15 2.07930 -0.00047 0.00016 -0.00310 -0.00302 2.07629 A16 2.11588 0.00001 -0.00013 -0.00020 -0.00033 2.11555 A17 2.14537 -0.00035 0.00016 -0.00160 -0.00144 2.14393 A18 2.02193 0.00034 -0.00003 0.00180 0.00176 2.02370 A19 2.17795 0.00019 0.00015 0.00028 0.00040 2.17836 A20 2.01118 0.00069 -0.00023 0.00420 0.00393 2.01511 A21 2.09404 -0.00088 0.00010 -0.00454 -0.00447 2.08957 A22 2.12888 -0.00026 0.00016 -0.00154 -0.00138 2.12749 A23 2.12623 -0.00002 -0.00012 -0.00026 -0.00039 2.12584 A24 2.02808 0.00028 -0.00004 0.00181 0.00177 2.02985 D1 3.12494 0.00021 -0.00208 0.00175 -0.00033 3.12461 D2 -1.09705 -0.00018 -0.00220 -0.00178 -0.00399 -1.10104 D3 1.02938 -0.00020 -0.00217 -0.00599 -0.00816 1.02122 D4 1.10064 0.00057 -0.00228 0.00645 0.00417 1.10482 D5 -3.12135 0.00018 -0.00240 0.00292 0.00051 -3.12083 D6 -0.99491 0.00016 -0.00237 -0.00129 -0.00366 -0.99857 D7 -1.02477 0.00017 -0.00217 0.00202 -0.00015 -1.02492 D8 1.03643 -0.00022 -0.00229 -0.00151 -0.00381 1.03262 D9 -3.12033 -0.00024 -0.00226 -0.00572 -0.00798 -3.12830 D10 -0.00427 0.00006 0.00218 0.01197 0.01416 0.00990 D11 -3.13113 -0.00031 0.00363 -0.01238 -0.00876 -3.13989 D12 2.13024 0.00010 0.00188 0.01231 0.01420 2.14444 D13 -0.99663 -0.00027 0.00334 -0.01204 -0.00872 -1.00535 D14 -2.14168 0.00037 0.00196 0.01329 0.01527 -2.12641 D15 1.01464 0.00000 0.00342 -0.01106 -0.00765 1.00699 D16 -2.05035 0.00044 0.01145 0.03617 0.04764 -2.00271 D17 1.08543 0.00031 0.00982 0.02539 0.03520 1.12063 D18 2.13812 0.00016 0.01191 0.03018 0.04211 2.18023 D19 -1.00929 0.00003 0.01028 0.01940 0.02967 -0.97961 D20 0.07901 -0.00024 0.01162 0.02591 0.03753 0.11654 D21 -3.06839 -0.00037 0.00999 0.01512 0.02509 -3.04330 D22 -3.13424 -0.00025 0.00067 -0.01512 -0.01443 3.13452 D23 0.00607 -0.00010 0.00084 -0.01353 -0.01266 -0.00660 D24 -0.00806 0.00014 -0.00086 0.01042 0.00953 0.00147 D25 3.13225 0.00030 -0.00068 0.01200 0.01130 -3.13964 D26 -3.13650 -0.00044 -0.00170 -0.01868 -0.02036 3.12633 D27 0.00705 -0.00063 -0.00190 -0.02481 -0.02669 -0.01964 D28 0.01116 -0.00031 0.00000 -0.00744 -0.00745 0.00371 D29 -3.12847 -0.00050 -0.00020 -0.01357 -0.01379 3.14093 Item Value Threshold Converged? Maximum Force 0.001635 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.053926 0.001800 NO RMS Displacement 0.019596 0.001200 NO Predicted change in Energy=-6.787913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.095923 1.591948 -0.269859 2 6 0 -2.594091 0.215417 0.210179 3 1 0 -2.602769 1.836732 -1.206394 4 1 0 -2.790447 2.350921 0.447042 5 1 0 -3.071531 -0.026190 1.155432 6 1 0 -2.875367 -0.545410 -0.508323 7 6 0 -4.593119 1.698635 -0.467911 8 6 0 -5.485918 0.753444 -0.263810 9 1 0 -4.925465 2.665834 -0.804725 10 1 0 -6.531668 0.931174 -0.428254 11 1 0 -5.224379 -0.230783 0.072911 12 6 0 -1.094933 0.221027 0.393525 13 6 0 -0.248555 -0.492306 -0.317792 14 1 0 -0.724792 0.880540 1.160282 15 1 0 0.811291 -0.441780 -0.156346 16 1 0 -0.581165 -1.161079 -1.090361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541787 0.000000 3 H 1.086379 2.153002 0.000000 4 H 1.087797 2.157553 1.741684 0.000000 5 H 2.156483 1.086198 3.044411 2.496294 0.000000 6 H 2.161899 1.083614 2.497242 3.051011 1.753895 7 C 1.514002 2.579894 2.127422 2.124204 2.815226 8 C 2.532825 2.979396 3.220952 3.212913 2.907120 9 H 2.187815 3.531271 2.498733 2.494873 3.811335 10 H 3.502293 4.052705 4.106311 4.096164 3.923921 11 H 2.823148 2.671395 3.575484 3.567800 2.418360 12 C 2.514650 1.510339 2.728335 2.722881 2.132735 13 C 3.529011 2.506225 3.428754 3.889746 3.218205 14 H 2.858963 2.199856 3.168952 2.633944 2.515824 15 H 4.406274 3.487532 4.236746 4.597365 4.119440 16 H 3.817903 2.763696 3.617626 4.424780 3.540265 6 7 8 9 10 6 H 0.000000 7 C 2.826313 0.000000 8 C 2.926053 1.316106 0.000000 9 H 3.821367 1.076741 2.064929 0.000000 10 H 3.944014 2.085315 1.073416 2.393881 0.000000 11 H 2.440221 2.100865 1.072608 3.041379 1.819427 12 C 2.137920 3.893932 4.471724 4.699559 5.544161 13 C 2.634248 4.868059 5.383752 5.664312 6.443291 14 H 3.072874 4.276009 4.971169 4.969324 6.020450 15 H 3.704872 5.821177 6.410535 6.556525 7.475158 16 H 2.445645 4.966003 5.329652 5.796532 6.342270 11 12 13 14 15 11 H 0.000000 12 C 4.166444 0.000000 13 C 4.997986 1.315740 0.000000 14 H 4.760641 1.076976 2.072731 0.000000 15 H 6.043707 2.091736 1.073262 2.416938 0.000000 16 H 4.876278 2.091911 1.074592 3.042077 1.824475 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 -0.531733 0.817565 -0.073646 2 6 0 0.403932 -0.352492 0.290506 3 1 0 -0.203462 1.247568 -1.015747 4 1 0 -0.429259 1.600227 0.674848 5 1 0 0.090165 -0.774952 1.240718 6 1 0 0.324872 -1.129244 -0.460910 7 6 0 -1.997849 0.458003 -0.189498 8 6 0 -2.537115 -0.727957 -0.002881 9 1 0 -2.636038 1.286462 -0.445897 10 1 0 -3.594966 -0.880017 -0.103130 11 1 0 -1.960781 -1.594782 0.255850 12 6 0 1.836048 0.114862 0.398886 13 6 0 2.811938 -0.263295 -0.398490 14 1 0 2.034087 0.821197 1.187397 15 1 0 3.812084 0.109798 -0.287129 16 1 0 2.651968 -0.966368 -1.195262 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5215072 1.5418599 1.4520015 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 215.3632262407 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.009410 -0.000078 0.000935 Ang= -1.08 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=4722622. 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) = -231.690956916 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 -0.000786608 0.000721106 -0.000414549 2 6 0.000371325 -0.001014588 0.000559595 3 1 0.000290886 -0.000170856 -0.000017543 4 1 0.000092287 0.000075821 -0.000125848 5 1 -0.000147969 0.000106646 -0.000191276 6 1 0.000153714 -0.000145868 -0.000191347 7 6 0.000658118 0.000556651 0.000967491 8 6 -0.000275811 -0.000309618 -0.000081374 9 1 -0.000210602 -0.000081596 -0.000244861 10 1 0.000014655 0.000001806 -0.000173034 11 1 0.000091168 -0.000020817 0.000058899 12 6 -0.000448517 0.000669015 0.000004687 13 6 0.000047797 -0.000427353 -0.000157587 14 1 0.000086431 -0.000059041 0.000012648 15 1 0.000060205 0.000028405 0.000098005 16 1 0.000002921 0.000070287 -0.000103906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014588 RMS 0.000353463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000740272 RMS 0.000175385 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 13 14 DE= -6.07D-05 DEPred=-6.79D-05 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 3.0345D+00 3.2175D-01 Trust test= 8.94D-01 RLast= 1.07D-01 DXMaxT set to 1.80D+00 ITU= 1 1 1 1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00235 0.00482 0.01448 0.01906 Eigenvalues --- 0.02909 0.03067 0.03205 0.03738 0.03840 Eigenvalues --- 0.04237 0.05387 0.05618 0.08474 0.09561 Eigenvalues --- 0.12696 0.14381 0.14779 0.15957 0.16013 Eigenvalues --- 0.16053 0.16251 0.16447 0.21177 0.21635 Eigenvalues --- 0.24864 0.27262 0.28848 0.30966 0.31267 Eigenvalues --- 0.31353 0.31820 0.32571 0.33496 0.33700 Eigenvalues --- 0.33870 0.33941 0.34087 0.34707 0.45645 Eigenvalues --- 0.60421 0.62107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-5.66451811D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90059 0.11141 -0.01200 Iteration 1 RMS(Cart)= 0.00619903 RMS(Int)= 0.00001686 Iteration 2 RMS(Cart)= 0.00002264 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91356 0.00074 -0.00038 0.00281 0.00243 2.91598 R2 2.05296 0.00011 0.00006 0.00004 0.00011 2.05306 R3 2.05564 0.00000 -0.00007 0.00016 0.00009 2.05573 R4 2.86105 -0.00033 0.00012 -0.00130 -0.00117 2.85988 R5 2.05262 -0.00013 0.00018 -0.00084 -0.00066 2.05196 R6 2.04773 0.00019 0.00007 0.00016 0.00023 2.04796 R7 2.85413 -0.00027 -0.00048 0.00004 -0.00044 2.85369 R8 2.48708 0.00032 -0.00011 0.00085 0.00074 2.48782 R9 2.03474 0.00007 -0.00010 0.00048 0.00038 2.03513 R10 2.02846 0.00001 0.00001 -0.00002 -0.00001 2.02845 R11 2.02693 0.00006 0.00002 0.00008 0.00010 2.02704 R12 2.48639 0.00034 -0.00008 0.00069 0.00061 2.48700 R13 2.03519 0.00000 0.00005 -0.00004 0.00000 2.03519 R14 2.02817 0.00008 0.00000 0.00013 0.00013 2.02830 R15 2.03068 0.00003 -0.00011 0.00037 0.00026 2.03095 A1 1.89845 -0.00023 -0.00011 -0.00180 -0.00191 1.89654 A2 1.90322 0.00019 0.00046 -0.00029 0.00017 1.90339 A3 2.01033 -0.00026 0.00013 -0.00121 -0.00108 2.00925 A4 1.85819 -0.00006 0.00026 -0.00101 -0.00076 1.85743 A5 1.89680 0.00037 -0.00004 0.00259 0.00255 1.89934 A6 1.89099 0.00002 -0.00069 0.00174 0.00105 1.89204 A7 1.90337 -0.00009 -0.00038 0.00035 -0.00003 1.90334 A8 1.91339 0.00014 0.00083 -0.00133 -0.00050 1.91289 A9 1.93645 -0.00021 0.00024 -0.00229 -0.00205 1.93440 A10 1.88257 0.00000 0.00006 0.00067 0.00073 1.88330 A11 1.90867 0.00022 -0.00053 0.00292 0.00239 1.91106 A12 1.91851 -0.00005 -0.00024 -0.00021 -0.00045 1.91806 A13 2.21422 -0.00024 0.00007 -0.00055 -0.00049 2.21374 A14 1.99265 0.00035 -0.00042 0.00215 0.00173 1.99438 A15 2.07629 -0.00011 0.00034 -0.00155 -0.00122 2.07507 A16 2.11555 -0.00001 0.00000 -0.00017 -0.00017 2.11538 A17 2.14393 -0.00008 0.00018 -0.00058 -0.00040 2.14353 A18 2.02370 0.00009 -0.00018 0.00075 0.00057 2.02426 A19 2.17836 -0.00016 0.00000 -0.00090 -0.00091 2.17745 A20 2.01511 0.00018 -0.00045 0.00201 0.00156 2.01667 A21 2.08957 -0.00002 0.00047 -0.00105 -0.00058 2.08899 A22 2.12749 -0.00011 0.00018 -0.00111 -0.00093 2.12656 A23 2.12584 0.00006 0.00001 0.00041 0.00041 2.12625 A24 2.02985 0.00005 -0.00019 0.00071 0.00052 2.03037 D1 3.12461 0.00000 -0.00049 0.01082 0.01032 3.13493 D2 -1.10104 0.00003 -0.00016 0.01106 0.01090 -1.09014 D3 1.02122 -0.00008 0.00026 0.00840 0.00866 1.02988 D4 1.10482 0.00010 -0.00099 0.01316 0.01217 1.11699 D5 -3.12083 0.00013 -0.00066 0.01340 0.01275 -3.10809 D6 -0.99857 0.00002 -0.00024 0.01075 0.01051 -0.98806 D7 -1.02492 0.00012 -0.00053 0.01196 0.01143 -1.01349 D8 1.03262 0.00015 -0.00020 0.01220 0.01200 1.04462 D9 -3.12830 0.00004 0.00022 0.00955 0.00977 -3.11854 D10 0.00990 -0.00002 -0.00086 -0.00494 -0.00580 0.00409 D11 -3.13989 0.00021 0.00179 0.00293 0.00472 -3.13517 D12 2.14444 -0.00023 -0.00094 -0.00614 -0.00709 2.13735 D13 -1.00535 0.00001 0.00171 0.00172 0.00344 -1.00191 D14 -2.12641 -0.00010 -0.00102 -0.00505 -0.00608 -2.13248 D15 1.00699 0.00014 0.00163 0.00281 0.00445 1.01144 D16 -2.00271 -0.00007 -0.00184 0.00450 0.00266 -2.00006 D17 1.12063 0.00001 -0.00102 0.00812 0.00710 1.12773 D18 2.18023 0.00004 -0.00117 0.00361 0.00244 2.18267 D19 -0.97961 0.00012 -0.00035 0.00723 0.00689 -0.97273 D20 0.11654 -0.00006 -0.00079 0.00118 0.00038 0.11693 D21 -3.04330 0.00001 0.00003 0.00480 0.00483 -3.03847 D22 3.13452 0.00027 0.00160 0.00764 0.00923 -3.13943 D23 -0.00660 0.00016 0.00147 0.00462 0.00609 -0.00051 D24 0.00147 0.00002 -0.00116 -0.00058 -0.00174 -0.00026 D25 -3.13964 -0.00009 -0.00129 -0.00359 -0.00488 3.13866 D26 3.12633 0.00008 0.00159 0.00062 0.00221 3.12854 D27 -0.01964 0.00015 0.00217 0.00131 0.00348 -0.01616 D28 0.00371 -0.00001 0.00074 -0.00317 -0.00243 0.00128 D29 3.14093 0.00006 0.00132 -0.00248 -0.00115 3.13977 Item Value Threshold Converged? Maximum Force 0.000740 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.014587 0.001800 NO RMS Displacement 0.006197 0.001200 NO Predicted change in Energy=-1.147078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.095487 1.590959 -0.273699 2 6 0 -2.595398 0.212767 0.207518 3 1 0 -2.604419 1.830541 -1.212737 4 1 0 -2.783223 2.350895 0.439323 5 1 0 -3.077453 -0.030051 1.149712 6 1 0 -2.872610 -0.546817 -0.514056 7 6 0 -4.592871 1.700595 -0.463811 8 6 0 -5.485937 0.755480 -0.258017 9 1 0 -4.926162 2.665900 -0.805728 10 1 0 -6.531457 0.932536 -0.424594 11 1 0 -5.223874 -0.228400 0.079482 12 6 0 -1.097042 0.220741 0.395358 13 6 0 -0.247830 -0.489322 -0.316453 14 1 0 -0.729278 0.874889 1.167836 15 1 0 0.811355 -0.438699 -0.150304 16 1 0 -0.577144 -1.153891 -1.094235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543072 0.000000 3 H 1.086435 2.152765 0.000000 4 H 1.087847 2.158842 1.741276 0.000000 5 H 2.157335 1.085849 3.044130 2.502024 0.000000 6 H 2.162760 1.083736 2.492370 3.051828 1.754175 7 C 1.513381 2.579576 2.128784 2.124468 2.809818 8 C 2.532296 2.977663 3.220310 3.215011 2.898198 9 H 2.188590 3.532279 2.500795 2.498313 3.809150 10 H 3.501740 4.050950 4.104779 4.099677 3.916012 11 H 2.822205 2.668316 3.573600 3.569178 2.406628 12 C 2.513746 1.510105 2.729398 2.717112 2.134005 13 C 3.526832 2.505703 3.426164 3.881526 3.219835 14 H 2.861769 2.200686 3.177507 2.632112 2.516579 15 H 4.404333 3.486891 4.236239 4.588081 4.120663 16 H 3.814385 2.763271 3.609809 4.416119 3.542578 6 7 8 9 10 6 H 0.000000 7 C 2.830668 0.000000 8 C 2.931042 1.316496 0.000000 9 H 3.824095 1.076942 2.064714 0.000000 10 H 3.947613 2.085562 1.073410 2.393071 0.000000 11 H 2.445837 2.101037 1.072661 3.041251 1.819791 12 C 2.137480 3.892167 4.469368 4.699317 5.541827 13 C 2.632836 4.867939 5.384302 5.664063 6.443395 14 H 3.073090 4.274507 4.967204 4.971570 6.017012 15 H 3.703458 5.820698 6.410425 6.556464 7.474785 16 H 2.444241 4.967051 5.333030 5.795516 6.344718 11 12 13 14 15 11 H 0.000000 12 C 4.163202 0.000000 13 C 4.998586 1.316064 0.000000 14 H 4.754278 1.076978 2.072674 0.000000 15 H 6.043262 2.091551 1.073331 2.415896 0.000000 16 H 4.881214 2.092556 1.074730 3.042377 1.824947 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 -0.530929 0.817199 -0.073803 2 6 0 0.403430 -0.357199 0.285132 3 1 0 -0.202670 1.247233 -1.015959 4 1 0 -0.422939 1.598707 0.675191 5 1 0 0.084934 -0.787634 1.229776 6 1 0 0.327994 -1.126923 -0.474024 7 6 0 -1.997561 0.460717 -0.184407 8 6 0 -2.537143 -0.726388 -0.003314 9 1 0 -2.636227 1.288866 -0.441466 10 1 0 -3.594665 -0.878263 -0.107195 11 1 0 -1.960547 -1.594287 0.251422 12 6 0 1.834318 0.111198 0.401686 13 6 0 2.812252 -0.258319 -0.397768 14 1 0 2.031766 0.806770 1.199857 15 1 0 3.812014 0.113706 -0.278971 16 1 0 2.654142 -0.951419 -1.203782 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5372828 1.5423335 1.4525612 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 215.3743961658 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002760 0.000084 0.000054 Ang= -0.32 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690968531 A.U. after 9 cycles NFock= 9 Conv=0.75D-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 -0.000415207 0.000263402 0.000232714 2 6 0.000365124 -0.000097444 -0.000011438 3 1 -0.000018204 -0.000085895 -0.000079442 4 1 0.000056918 -0.000021362 -0.000060188 5 1 0.000005026 0.000050875 0.000037505 6 1 0.000061484 -0.000074120 -0.000071100 7 6 0.000046784 0.000131744 -0.000145048 8 6 0.000117726 -0.000030152 -0.000174756 9 1 -0.000054781 -0.000065771 0.000089107 10 1 -0.000001725 0.000041086 0.000060348 11 1 -0.000001879 0.000026551 0.000067699 12 6 -0.000133068 -0.000260570 0.000152803 13 6 -0.000059719 -0.000027063 -0.000041116 14 1 -0.000032829 0.000065959 -0.000086817 15 1 0.000034015 -0.000017821 -0.000004614 16 1 0.000030333 0.000100579 0.000034344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415207 RMS 0.000123488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322466 RMS 0.000072748 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 13 14 15 DE= -1.16D-05 DEPred=-1.15D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 3.0345D+00 1.2064D-01 Trust test= 1.01D+00 RLast= 4.02D-02 DXMaxT set to 1.80D+00 ITU= 1 1 1 1 1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00227 0.00447 0.01471 0.02028 Eigenvalues --- 0.02985 0.03096 0.03185 0.03786 0.03940 Eigenvalues --- 0.04370 0.05347 0.05630 0.08399 0.09382 Eigenvalues --- 0.12672 0.14271 0.14740 0.15947 0.16036 Eigenvalues --- 0.16063 0.16198 0.16433 0.21160 0.21634 Eigenvalues --- 0.25798 0.26624 0.28814 0.29983 0.31254 Eigenvalues --- 0.31351 0.31549 0.32585 0.33492 0.33728 Eigenvalues --- 0.33883 0.34003 0.34067 0.34708 0.46176 Eigenvalues --- 0.60975 0.62215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-8.95446785D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02774 -0.01422 -0.01949 0.00597 Iteration 1 RMS(Cart)= 0.00355837 RMS(Int)= 0.00000690 Iteration 2 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91598 0.00032 0.00012 0.00117 0.00129 2.91727 R2 2.05306 0.00004 -0.00003 0.00005 0.00002 2.05309 R3 2.05573 -0.00004 0.00001 -0.00017 -0.00016 2.05557 R4 2.85988 -0.00008 -0.00005 -0.00061 -0.00065 2.85922 R5 2.05196 0.00002 -0.00006 -0.00011 -0.00017 2.05178 R6 2.04796 0.00008 -0.00003 0.00018 0.00015 2.04812 R7 2.85369 -0.00015 0.00005 -0.00055 -0.00049 2.85319 R8 2.48782 -0.00011 0.00005 -0.00014 -0.00009 2.48773 R9 2.03513 -0.00007 0.00003 -0.00013 -0.00009 2.03503 R10 2.02845 0.00000 -0.00001 -0.00003 -0.00005 2.02841 R11 2.02704 0.00000 0.00000 0.00005 0.00005 2.02708 R12 2.48700 -0.00002 0.00004 0.00008 0.00012 2.48712 R13 2.03519 -0.00003 -0.00001 -0.00014 -0.00015 2.03504 R14 2.02830 0.00003 0.00000 0.00006 0.00006 2.02836 R15 2.03095 -0.00010 0.00003 -0.00026 -0.00024 2.03071 A1 1.89654 -0.00008 0.00000 -0.00108 -0.00109 1.89546 A2 1.90339 -0.00004 -0.00008 0.00032 0.00024 1.90362 A3 2.00925 0.00014 -0.00007 0.00017 0.00009 2.00934 A4 1.85743 0.00003 -0.00008 0.00014 0.00006 1.85749 A5 1.89934 -0.00006 0.00008 -0.00027 -0.00019 1.89915 A6 1.89204 0.00000 0.00016 0.00074 0.00089 1.89293 A7 1.90334 -0.00009 0.00009 -0.00063 -0.00054 1.90280 A8 1.91289 -0.00001 -0.00016 0.00043 0.00028 1.91317 A9 1.93440 0.00021 -0.00005 0.00034 0.00029 1.93468 A10 1.88330 0.00006 0.00002 0.00054 0.00056 1.88386 A11 1.91106 -0.00007 0.00009 -0.00030 -0.00020 1.91086 A12 1.91806 -0.00010 0.00001 -0.00039 -0.00038 1.91768 A13 2.21374 -0.00011 -0.00001 -0.00053 -0.00054 2.21320 A14 1.99438 0.00013 0.00011 0.00066 0.00076 1.99514 A15 2.07507 -0.00002 -0.00009 -0.00013 -0.00023 2.07485 A16 2.11538 -0.00002 0.00001 -0.00010 -0.00009 2.11529 A17 2.14353 0.00001 -0.00005 -0.00007 -0.00013 2.14341 A18 2.02426 0.00002 0.00004 0.00018 0.00022 2.02448 A19 2.17745 0.00002 -0.00004 -0.00015 -0.00019 2.17726 A20 2.01667 -0.00004 0.00013 -0.00005 0.00007 2.01674 A21 2.08899 0.00002 -0.00009 0.00017 0.00008 2.08906 A22 2.12656 0.00003 -0.00007 0.00012 0.00006 2.12661 A23 2.12625 -0.00002 0.00002 -0.00006 -0.00004 2.12621 A24 2.03037 -0.00001 0.00004 -0.00006 -0.00001 2.03036 D1 3.13493 0.00001 0.00054 0.00473 0.00528 3.14021 D2 -1.09014 0.00002 0.00053 0.00527 0.00580 -1.08434 D3 1.02988 0.00003 0.00040 0.00529 0.00570 1.03558 D4 1.11699 0.00004 0.00068 0.00499 0.00567 1.12266 D5 -3.10809 0.00005 0.00066 0.00553 0.00619 -3.10190 D6 -0.98806 0.00006 0.00054 0.00555 0.00609 -0.98197 D7 -1.01349 -0.00003 0.00059 0.00367 0.00425 -1.00923 D8 1.04462 -0.00002 0.00057 0.00420 0.00477 1.04940 D9 -3.11854 -0.00001 0.00045 0.00423 0.00467 -3.11386 D10 0.00409 0.00003 -0.00024 -0.00626 -0.00650 -0.00241 D11 -3.13517 0.00000 -0.00044 -0.00650 -0.00695 3.14107 D12 2.13735 -0.00002 -0.00024 -0.00776 -0.00800 2.12935 D13 -1.00191 -0.00005 -0.00044 -0.00801 -0.00845 -1.01036 D14 -2.13248 -0.00001 -0.00021 -0.00735 -0.00756 -2.14004 D15 1.01144 -0.00004 -0.00041 -0.00759 -0.00800 1.00343 D16 -2.00006 0.00000 -0.00072 0.00405 0.00333 -1.99673 D17 1.12773 -0.00006 -0.00056 0.00065 0.00009 1.12782 D18 2.18267 0.00003 -0.00086 0.00481 0.00395 2.18661 D19 -0.97273 -0.00003 -0.00070 0.00141 0.00071 -0.97202 D20 0.11693 0.00006 -0.00095 0.00456 0.00362 0.12054 D21 -3.03847 0.00001 -0.00078 0.00116 0.00038 -3.03809 D22 -3.13943 -0.00008 -0.00002 -0.00134 -0.00137 -3.14080 D23 -0.00051 0.00005 -0.00011 0.00158 0.00148 0.00097 D24 -0.00026 -0.00004 0.00019 -0.00109 -0.00090 -0.00117 D25 3.13866 0.00008 0.00010 0.00184 0.00194 3.14060 D26 3.12854 -0.00002 0.00000 -0.00158 -0.00158 3.12696 D27 -0.01616 0.00002 -0.00003 0.00002 -0.00001 -0.01617 D28 0.00128 0.00004 -0.00017 0.00195 0.00178 0.00307 D29 3.13977 0.00008 -0.00019 0.00355 0.00336 -3.14006 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.012396 0.001800 NO RMS Displacement 0.003559 0.001200 NO Predicted change in Energy=-1.966829D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.095473 1.590169 -0.276033 2 6 0 -2.595772 0.211766 0.207158 3 1 0 -2.606743 1.825497 -1.217379 4 1 0 -2.779212 2.351573 0.433522 5 1 0 -3.079191 -0.029709 1.148893 6 1 0 -2.871591 -0.548616 -0.514232 7 6 0 -4.592845 1.701529 -0.462461 8 6 0 -5.485533 0.755710 -0.258571 9 1 0 -4.927043 2.668297 -0.799168 10 1 0 -6.531486 0.934049 -0.420855 11 1 0 -5.222825 -0.229192 0.075509 12 6 0 -1.097981 0.219609 0.397408 13 6 0 -0.247596 -0.488507 -0.315054 14 1 0 -0.731329 0.874087 1.170025 15 1 0 0.811476 -0.437159 -0.148203 16 1 0 -0.575686 -1.150981 -1.094964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543752 0.000000 3 H 1.086448 2.152569 0.000000 4 H 1.087762 2.159552 1.741258 0.000000 5 H 2.157472 1.085758 3.043722 2.504445 0.000000 6 H 2.163623 1.083818 2.490175 3.052518 1.754522 7 C 1.513037 2.579939 2.128349 2.124761 2.807988 8 C 2.531603 2.977163 3.217327 3.217133 2.896260 9 H 2.188762 3.532996 2.503799 2.496602 3.806407 10 H 3.501093 4.050424 4.102772 4.101085 3.912963 11 H 2.821220 2.667055 3.568920 3.572081 2.405642 12 C 2.514345 1.509845 2.731808 2.715347 2.133561 13 C 3.526020 2.505397 3.425548 3.877563 3.220491 14 H 2.862347 2.200438 3.181518 2.630442 2.515899 15 H 4.403481 3.486649 4.236386 4.583499 4.121378 16 H 3.812333 2.762851 3.605496 4.411313 3.543965 6 7 8 9 10 6 H 0.000000 7 C 2.833469 0.000000 8 C 2.932460 1.316448 0.000000 9 H 3.828133 1.076894 2.064496 0.000000 10 H 3.949917 2.085446 1.073386 2.392692 0.000000 11 H 2.445021 2.100945 1.072687 3.041050 1.819917 12 C 2.137042 3.892240 4.468593 4.699956 5.541024 13 C 2.632230 4.868180 5.383981 5.665422 6.443766 14 H 3.072707 4.273286 4.965617 4.970003 6.014675 15 H 3.702888 5.820603 6.409948 6.557302 7.474867 16 H 2.443619 4.967337 5.333069 5.797300 6.346126 11 12 13 14 15 11 H 0.000000 12 C 4.161656 0.000000 13 C 4.997268 1.316125 0.000000 14 H 4.752759 1.076899 2.072708 0.000000 15 H 6.042026 2.091664 1.073363 2.416058 0.000000 16 H 4.880123 2.092483 1.074605 3.042253 1.824861 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 -0.530918 0.816715 -0.075432 2 6 0 0.403483 -0.358355 0.284122 3 1 0 -0.203941 1.243085 -1.019711 4 1 0 -0.419778 1.600317 0.670786 5 1 0 0.083477 -0.788904 1.228099 6 1 0 0.329575 -1.127656 -0.475730 7 6 0 -1.997804 0.461609 -0.182320 8 6 0 -2.536760 -0.726188 -0.004275 9 1 0 -2.637583 1.290764 -0.433090 10 1 0 -3.594803 -0.877234 -0.103717 11 1 0 -1.959311 -1.594857 0.245973 12 6 0 1.834002 0.109670 0.403290 13 6 0 2.812292 -0.256682 -0.397285 14 1 0 2.030371 0.804422 1.202332 15 1 0 3.811747 0.115960 -0.277551 16 1 0 2.654478 -0.946511 -1.205992 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5425612 1.5424753 1.4527394 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 215.3816003844 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000533 0.000004 -0.000024 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970321 A.U. after 9 cycles NFock= 9 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 -0.000038163 -0.000060942 0.000077492 2 6 0.000156501 0.000080975 -0.000006186 3 1 0.000022476 0.000011714 -0.000071784 4 1 0.000007434 -0.000034856 -0.000004395 5 1 -0.000052365 -0.000017947 0.000061548 6 1 -0.000014773 -0.000001280 -0.000005120 7 6 -0.000073951 0.000075412 -0.000037661 8 6 0.000033318 -0.000007975 0.000051091 9 1 0.000005124 -0.000036846 0.000017362 10 1 -0.000015521 -0.000007710 -0.000023235 11 1 -0.000027817 0.000021570 -0.000023290 12 6 0.000040992 -0.000056737 -0.000165453 13 6 -0.000031027 0.000120235 0.000031808 14 1 -0.000014171 -0.000021247 0.000054435 15 1 0.000007334 -0.000032575 0.000011682 16 1 -0.000005393 -0.000031791 0.000031705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165453 RMS 0.000052585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116438 RMS 0.000033264 Search for a local minimum. Step number 16 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 13 14 15 16 DE= -1.79D-06 DEPred=-1.97D-06 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 3.0345D+00 7.8454D-02 Trust test= 9.10D-01 RLast= 2.62D-02 DXMaxT set to 1.80D+00 ITU= 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00201 0.00440 0.01609 0.02036 Eigenvalues --- 0.02975 0.03155 0.03281 0.03777 0.04214 Eigenvalues --- 0.04433 0.05369 0.05650 0.08234 0.09389 Eigenvalues --- 0.12660 0.14579 0.14854 0.15942 0.16034 Eigenvalues --- 0.16055 0.16136 0.16425 0.21119 0.21695 Eigenvalues --- 0.25278 0.26781 0.28595 0.29626 0.31259 Eigenvalues --- 0.31388 0.31568 0.32594 0.33502 0.33718 Eigenvalues --- 0.33879 0.33959 0.34008 0.35107 0.46622 Eigenvalues --- 0.60958 0.62739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.55838790D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91211 0.11016 -0.02428 -0.00193 0.00394 Iteration 1 RMS(Cart)= 0.00124412 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91727 0.00000 -0.00007 0.00014 0.00007 2.91734 R2 2.05309 0.00007 -0.00002 0.00024 0.00022 2.05331 R3 2.05557 -0.00003 0.00001 -0.00009 -0.00008 2.05549 R4 2.85922 0.00008 0.00004 0.00007 0.00011 2.85934 R5 2.05178 0.00008 -0.00001 0.00023 0.00022 2.05201 R6 2.04812 0.00001 -0.00003 0.00008 0.00005 2.04817 R7 2.85319 -0.00001 0.00003 -0.00008 -0.00006 2.85314 R8 2.48773 0.00000 0.00003 -0.00005 -0.00002 2.48771 R9 2.03503 -0.00004 0.00002 -0.00012 -0.00010 2.03494 R10 2.02841 0.00002 -0.00001 0.00006 0.00005 2.02845 R11 2.02708 -0.00003 -0.00001 -0.00004 -0.00004 2.02704 R12 2.48712 -0.00009 0.00001 -0.00012 -0.00011 2.48701 R13 2.03504 0.00002 0.00001 0.00003 0.00004 2.03509 R14 2.02836 0.00001 -0.00001 0.00004 0.00003 2.02839 R15 2.03071 0.00000 0.00003 -0.00005 -0.00002 2.03069 A1 1.89546 -0.00002 0.00008 -0.00015 -0.00007 1.89539 A2 1.90362 -0.00006 -0.00003 -0.00022 -0.00025 1.90337 A3 2.00934 0.00012 -0.00005 0.00037 0.00031 2.00966 A4 1.85749 0.00002 -0.00004 0.00006 0.00003 1.85752 A5 1.89915 -0.00004 0.00007 -0.00023 -0.00016 1.89899 A6 1.89293 -0.00002 -0.00004 0.00015 0.00011 1.89304 A7 1.90280 -0.00002 0.00008 -0.00025 -0.00018 1.90263 A8 1.91317 -0.00002 -0.00005 -0.00005 -0.00009 1.91308 A9 1.93468 0.00006 -0.00003 0.00032 0.00029 1.93497 A10 1.88386 0.00000 -0.00003 -0.00003 -0.00006 1.88379 A11 1.91086 -0.00001 0.00002 -0.00003 -0.00002 1.91084 A12 1.91768 -0.00001 0.00001 0.00004 0.00005 1.91773 A13 2.21320 0.00003 0.00005 -0.00007 -0.00002 2.21318 A14 1.99514 -0.00001 -0.00003 0.00007 0.00004 1.99517 A15 2.07485 -0.00002 -0.00001 0.00000 -0.00002 2.07483 A16 2.11529 -0.00001 0.00002 -0.00004 -0.00002 2.11527 A17 2.14341 0.00003 -0.00001 0.00009 0.00008 2.14349 A18 2.02448 -0.00002 -0.00001 -0.00005 -0.00006 2.02443 A19 2.17726 0.00005 -0.00002 0.00020 0.00018 2.17744 A20 2.01674 -0.00005 0.00004 -0.00024 -0.00020 2.01654 A21 2.08906 -0.00001 -0.00002 0.00006 0.00004 2.08911 A22 2.12661 0.00002 -0.00004 0.00017 0.00013 2.12675 A23 2.12621 -0.00001 0.00002 -0.00010 -0.00008 2.12614 A24 2.03036 -0.00001 0.00001 -0.00007 -0.00006 2.03030 D1 3.14021 0.00001 -0.00006 0.00119 0.00113 3.14134 D2 -1.08434 -0.00002 -0.00008 0.00098 0.00090 -1.08344 D3 1.03558 0.00000 -0.00011 0.00120 0.00109 1.03667 D4 1.12266 0.00002 -0.00005 0.00132 0.00127 1.12393 D5 -3.10190 0.00000 -0.00006 0.00110 0.00104 -3.10086 D6 -0.98197 0.00001 -0.00010 0.00132 0.00122 -0.98075 D7 -1.00923 0.00001 0.00006 0.00104 0.00110 -1.00814 D8 1.04940 -0.00001 0.00005 0.00082 0.00086 1.05026 D9 -3.11386 0.00000 0.00001 0.00104 0.00105 -3.11281 D10 -0.00241 -0.00001 0.00023 -0.00234 -0.00211 -0.00451 D11 3.14107 -0.00001 0.00043 -0.00233 -0.00190 3.13917 D12 2.12935 0.00000 0.00036 -0.00245 -0.00209 2.12726 D13 -1.01036 0.00001 0.00056 -0.00245 -0.00189 -1.01225 D14 -2.14004 0.00000 0.00034 -0.00242 -0.00208 -2.14213 D15 1.00343 0.00000 0.00053 -0.00241 -0.00188 1.00155 D16 -1.99673 -0.00002 -0.00128 0.00002 -0.00126 -1.99799 D17 1.12782 0.00002 -0.00073 0.00123 0.00050 1.12832 D18 2.18661 -0.00002 -0.00137 0.00015 -0.00121 2.18540 D19 -0.97202 0.00001 -0.00082 0.00136 0.00054 -0.97148 D20 0.12054 -0.00001 -0.00135 0.00019 -0.00116 0.11939 D21 -3.03809 0.00002 -0.00080 0.00140 0.00060 -3.03749 D22 -3.14080 0.00002 0.00030 0.00030 0.00060 -3.14020 D23 0.00097 -0.00001 -0.00004 -0.00005 -0.00009 0.00088 D24 -0.00117 0.00002 0.00009 0.00030 0.00039 -0.00078 D25 3.14060 -0.00001 -0.00025 -0.00006 -0.00031 3.14030 D26 3.12696 0.00004 0.00037 0.00137 0.00174 3.12870 D27 -0.01617 -0.00002 0.00029 -0.00026 0.00003 -0.01614 D28 0.00307 0.00001 -0.00020 0.00012 -0.00008 0.00299 D29 -3.14006 -0.00006 -0.00028 -0.00152 -0.00179 3.14133 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.005090 0.001800 NO RMS Displacement 0.001244 0.001200 NO Predicted change in Energy=-2.711248D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.095778 1.590313 -0.276543 2 6 0 -2.595403 0.212101 0.206619 3 1 0 -2.608012 1.825305 -1.218606 4 1 0 -2.778586 2.351806 0.432438 5 1 0 -3.078783 -0.029452 1.148491 6 1 0 -2.871194 -0.548387 -0.514710 7 6 0 -4.593366 1.701903 -0.461566 8 6 0 -5.485800 0.755657 -0.258610 9 1 0 -4.927905 2.669120 -0.796475 10 1 0 -6.531866 0.934057 -0.420262 11 1 0 -5.222818 -0.229835 0.073437 12 6 0 -1.097635 0.220184 0.396806 13 6 0 -0.247122 -0.488681 -0.314654 14 1 0 -0.731295 0.874425 1.169805 15 1 0 0.811853 -0.438272 -0.146806 16 1 0 -0.575119 -1.152121 -1.093769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543791 0.000000 3 H 1.086563 2.152639 0.000000 4 H 1.087721 2.159372 1.741335 0.000000 5 H 2.157464 1.085876 3.043830 2.504643 0.000000 6 H 2.163608 1.083844 2.489809 3.052341 1.754601 7 C 1.513095 2.580279 2.128373 2.124863 2.807816 8 C 2.531635 2.977631 3.216738 3.217801 2.896559 9 H 2.188800 3.533229 2.504420 2.496094 3.805842 10 H 3.501147 4.050919 4.102232 4.101734 3.913198 11 H 2.821298 2.667649 3.567939 3.573236 2.406819 12 C 2.514603 1.509816 2.732620 2.714899 2.133611 13 C 3.526827 2.505443 3.427166 3.877476 3.220246 14 H 2.862725 2.200295 3.182883 2.630164 2.515581 15 H 4.404722 3.486731 4.238870 4.583810 4.120920 16 H 3.813466 2.762907 3.607396 4.411584 3.543508 6 7 8 9 10 6 H 0.000000 7 C 2.834168 0.000000 8 C 2.932965 1.316438 0.000000 9 H 3.829074 1.076843 2.064433 0.000000 10 H 3.950580 2.085444 1.073412 2.392629 0.000000 11 H 2.444898 2.100963 1.072665 3.040997 1.819888 12 C 2.137072 3.892612 4.469037 4.700231 5.541487 13 C 2.632364 4.869300 5.384725 5.666885 6.444637 14 H 3.072646 4.273369 4.965862 4.969781 6.014856 15 H 3.703015 5.822012 6.410804 6.559176 7.475847 16 H 2.443719 4.969048 5.334031 5.799742 6.347329 11 12 13 14 15 11 H 0.000000 12 C 4.162237 0.000000 13 C 4.997515 1.316069 0.000000 14 H 4.753439 1.076923 2.072703 0.000000 15 H 6.042285 2.091704 1.073379 2.416184 0.000000 16 H 4.879967 2.092381 1.074595 3.042210 1.824832 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 -0.531268 0.816590 -0.076445 2 6 0 0.403722 -0.357825 0.283879 3 1 0 -0.205120 1.241759 -1.021685 4 1 0 -0.419363 1.601096 0.668648 5 1 0 0.083756 -0.787825 1.228256 6 1 0 0.329928 -1.127726 -0.475413 7 6 0 -1.998323 0.461457 -0.181733 8 6 0 -2.536948 -0.726511 -0.003898 9 1 0 -2.638452 1.290656 -0.431241 10 1 0 -3.595068 -0.877659 -0.102646 11 1 0 -1.959183 -1.595368 0.244868 12 6 0 1.834124 0.110535 0.402754 13 6 0 2.812879 -0.257046 -0.396597 14 1 0 2.030247 0.805479 1.201723 15 1 0 3.812588 0.114726 -0.276136 16 1 0 2.655557 -0.948342 -1.204133 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5467340 1.5420791 1.4522696 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 215.3712030471 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000355 -0.000002 -0.000035 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970535 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026227 -0.000038359 0.000011126 2 6 0.000023201 0.000060565 -0.000025897 3 1 -0.000000124 0.000008022 -0.000002429 4 1 -0.000004581 0.000000041 -0.000000509 5 1 -0.000001886 -0.000007493 0.000000852 6 1 -0.000003924 -0.000001520 0.000010175 7 6 -0.000016499 0.000014067 -0.000001583 8 6 -0.000000472 -0.000016967 -0.000003188 9 1 0.000005165 -0.000004279 0.000002593 10 1 -0.000001476 -0.000002491 0.000002198 11 1 -0.000013578 0.000012758 0.000000799 12 6 -0.000002529 -0.000059111 -0.000009098 13 6 -0.000003284 -0.000006531 0.000054158 14 1 -0.000000167 0.000018999 -0.000004811 15 1 -0.000005525 0.000015831 -0.000015859 16 1 -0.000000548 0.000006468 -0.000018526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060565 RMS 0.000018534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026712 RMS 0.000010330 Search for a local minimum. Step number 17 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 13 14 15 16 17 DE= -2.14D-07 DEPred=-2.71D-07 R= 7.90D-01 Trust test= 7.90D-01 RLast= 6.87D-03 DXMaxT set to 1.80D+00 ITU= 0 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00203 0.00431 0.01705 0.02047 Eigenvalues --- 0.02990 0.03170 0.03737 0.03905 0.04212 Eigenvalues --- 0.04730 0.05364 0.05593 0.08393 0.09404 Eigenvalues --- 0.12676 0.14488 0.14762 0.15948 0.16046 Eigenvalues --- 0.16058 0.16085 0.16451 0.21197 0.21683 Eigenvalues --- 0.24133 0.26939 0.28476 0.29824 0.31193 Eigenvalues --- 0.31351 0.31462 0.32382 0.33504 0.33694 Eigenvalues --- 0.33877 0.33977 0.34084 0.34774 0.44953 Eigenvalues --- 0.61042 0.61745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.82578651D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83904 0.15661 -0.01188 0.01098 0.00524 Iteration 1 RMS(Cart)= 0.00027559 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91734 -0.00003 -0.00008 -0.00003 -0.00010 2.91724 R2 2.05331 0.00000 -0.00004 0.00008 0.00004 2.05335 R3 2.05549 0.00000 0.00001 0.00000 0.00000 2.05550 R4 2.85934 0.00003 0.00001 0.00008 0.00009 2.85942 R5 2.05201 0.00000 -0.00002 0.00006 0.00005 2.05205 R6 2.04817 0.00000 -0.00001 0.00002 0.00000 2.04817 R7 2.85314 -0.00001 -0.00001 -0.00002 -0.00003 2.85311 R8 2.48771 0.00002 -0.00001 0.00003 0.00002 2.48773 R9 2.03494 -0.00001 0.00001 -0.00002 -0.00002 2.03492 R10 2.02845 0.00000 -0.00001 0.00002 0.00001 2.02847 R11 2.02704 -0.00001 0.00001 -0.00004 -0.00003 2.02701 R12 2.48701 -0.00003 0.00000 -0.00005 -0.00005 2.48696 R13 2.03509 0.00001 0.00000 0.00004 0.00004 2.03512 R14 2.02839 -0.00001 -0.00001 0.00000 -0.00001 2.02838 R15 2.03069 0.00001 -0.00001 0.00004 0.00003 2.03072 A1 1.89539 0.00000 0.00005 0.00004 0.00008 1.89547 A2 1.90337 0.00000 0.00006 -0.00009 -0.00003 1.90334 A3 2.00966 0.00002 -0.00003 0.00010 0.00007 2.00973 A4 1.85752 0.00000 0.00002 -0.00004 -0.00002 1.85750 A5 1.89899 -0.00001 -0.00002 -0.00001 -0.00003 1.89897 A6 1.89304 -0.00001 -0.00007 -0.00001 -0.00008 1.89296 A7 1.90263 0.00000 0.00002 -0.00002 0.00000 1.90262 A8 1.91308 0.00000 0.00006 -0.00004 0.00002 1.91310 A9 1.93497 0.00001 0.00000 0.00008 0.00009 1.93506 A10 1.88379 0.00000 0.00000 -0.00010 -0.00011 1.88369 A11 1.91084 -0.00001 -0.00007 0.00002 -0.00005 1.91079 A12 1.91773 0.00000 -0.00001 0.00006 0.00005 1.91778 A13 2.21318 0.00002 0.00002 0.00004 0.00006 2.21324 A14 1.99517 -0.00002 -0.00006 0.00000 -0.00006 1.99511 A15 2.07483 -0.00001 0.00004 -0.00003 0.00001 2.07483 A16 2.11527 0.00000 0.00001 -0.00001 0.00000 2.11526 A17 2.14349 0.00001 0.00000 0.00005 0.00006 2.14355 A18 2.02443 -0.00001 -0.00001 -0.00004 -0.00005 2.02437 A19 2.17744 0.00002 -0.00002 0.00010 0.00009 2.17753 A20 2.01654 -0.00001 -0.00001 -0.00007 -0.00009 2.01645 A21 2.08911 -0.00001 0.00003 -0.00003 -0.00001 2.08910 A22 2.12675 0.00000 0.00000 0.00001 0.00001 2.12675 A23 2.12614 0.00000 0.00001 0.00000 0.00001 2.12614 A24 2.03030 0.00000 -0.00001 0.00000 -0.00001 2.03029 D1 3.14134 0.00000 -0.00037 0.00032 -0.00005 3.14129 D2 -1.08344 0.00000 -0.00033 0.00016 -0.00017 -1.08361 D3 1.03667 0.00000 -0.00030 0.00026 -0.00004 1.03663 D4 1.12393 0.00000 -0.00045 0.00040 -0.00005 1.12388 D5 -3.10086 0.00000 -0.00040 0.00023 -0.00017 -3.10103 D6 -0.98075 0.00000 -0.00037 0.00033 -0.00004 -0.98079 D7 -1.00814 0.00000 -0.00038 0.00041 0.00003 -1.00811 D8 1.05026 0.00000 -0.00033 0.00024 -0.00009 1.05017 D9 -3.11281 0.00000 -0.00031 0.00034 0.00004 -3.11277 D10 -0.00451 0.00000 0.00039 -0.00011 0.00027 -0.00424 D11 3.13917 0.00000 0.00031 0.00004 0.00035 3.13951 D12 2.12726 0.00001 0.00041 0.00000 0.00041 2.12766 D13 -1.01225 0.00001 0.00033 0.00015 0.00048 -1.01177 D14 -2.14213 0.00000 0.00039 -0.00006 0.00033 -2.14180 D15 1.00155 0.00000 0.00031 0.00010 0.00040 1.00196 D16 -1.99799 0.00000 -0.00010 -0.00027 -0.00037 -1.99836 D17 1.12832 -0.00001 -0.00038 -0.00046 -0.00084 1.12748 D18 2.18540 0.00000 -0.00008 -0.00031 -0.00039 2.18501 D19 -0.97148 -0.00001 -0.00036 -0.00050 -0.00086 -0.97234 D20 0.11939 0.00001 -0.00003 -0.00022 -0.00026 0.11913 D21 -3.03749 0.00000 -0.00031 -0.00042 -0.00073 -3.03822 D22 -3.14020 0.00000 -0.00017 0.00026 0.00009 -3.14011 D23 0.00088 0.00000 -0.00002 0.00010 0.00007 0.00095 D24 -0.00078 0.00000 -0.00008 0.00010 0.00002 -0.00076 D25 3.14030 0.00001 0.00006 -0.00006 0.00000 3.14029 D26 3.12870 -0.00003 -0.00020 -0.00046 -0.00066 3.12804 D27 -0.01614 0.00001 0.00008 -0.00003 0.00005 -0.01609 D28 0.00299 -0.00001 0.00008 -0.00026 -0.00017 0.00282 D29 3.14133 0.00002 0.00037 0.00018 0.00054 -3.14131 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000774 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-3.416619D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5438 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5131 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0859 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0838 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5098 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3164 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0727 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5979 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0553 -DE/DX = 0.0 ! ! A3 A(2,1,7) 115.1449 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.428 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.8044 -DE/DX = 0.0 ! ! A6 A(4,1,7) 108.4632 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.0125 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.6112 -DE/DX = 0.0 ! ! A9 A(1,2,12) 110.8657 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.9335 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.4831 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.8779 -DE/DX = 0.0 ! ! A13 A(1,7,8) 126.8059 -DE/DX = 0.0 ! ! A14 A(1,7,9) 114.3151 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.879 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.1959 -DE/DX = 0.0 ! ! A17 A(7,8,11) 122.813 -DE/DX = 0.0 ! ! A18 A(10,8,11) 115.9911 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.7582 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.5392 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6969 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8536 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8186 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3276 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.9858 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -62.0768 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 59.3968 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 64.3964 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -177.6662 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -56.1926 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -57.7619 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 60.1755 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -178.3509 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -0.2585 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 179.8611 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 121.8828 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -57.9976 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -122.7348 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 57.3848 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -114.4762 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 64.6477 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 125.2143 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -55.6617 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 6.8405 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -174.0355 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.9201 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 0.0502 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.0446 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.9257 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.2613 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.9247 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1713 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -180.0148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.095778 1.590313 -0.276543 2 6 0 -2.595403 0.212101 0.206619 3 1 0 -2.608012 1.825305 -1.218606 4 1 0 -2.778586 2.351806 0.432438 5 1 0 -3.078783 -0.029452 1.148491 6 1 0 -2.871194 -0.548387 -0.514710 7 6 0 -4.593366 1.701903 -0.461566 8 6 0 -5.485800 0.755657 -0.258610 9 1 0 -4.927905 2.669120 -0.796475 10 1 0 -6.531866 0.934057 -0.420262 11 1 0 -5.222818 -0.229835 0.073437 12 6 0 -1.097635 0.220184 0.396806 13 6 0 -0.247122 -0.488681 -0.314654 14 1 0 -0.731295 0.874425 1.169805 15 1 0 0.811853 -0.438272 -0.146806 16 1 0 -0.575119 -1.152121 -1.093769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543791 0.000000 3 H 1.086563 2.152639 0.000000 4 H 1.087721 2.159372 1.741335 0.000000 5 H 2.157464 1.085876 3.043830 2.504643 0.000000 6 H 2.163608 1.083844 2.489809 3.052341 1.754601 7 C 1.513095 2.580279 2.128373 2.124863 2.807816 8 C 2.531635 2.977631 3.216738 3.217801 2.896559 9 H 2.188800 3.533229 2.504420 2.496094 3.805842 10 H 3.501147 4.050919 4.102232 4.101734 3.913198 11 H 2.821298 2.667649 3.567939 3.573236 2.406819 12 C 2.514603 1.509816 2.732620 2.714899 2.133611 13 C 3.526827 2.505443 3.427166 3.877476 3.220246 14 H 2.862725 2.200295 3.182883 2.630164 2.515581 15 H 4.404722 3.486731 4.238870 4.583810 4.120920 16 H 3.813466 2.762907 3.607396 4.411584 3.543508 6 7 8 9 10 6 H 0.000000 7 C 2.834168 0.000000 8 C 2.932965 1.316438 0.000000 9 H 3.829074 1.076843 2.064433 0.000000 10 H 3.950580 2.085444 1.073412 2.392629 0.000000 11 H 2.444898 2.100963 1.072665 3.040997 1.819888 12 C 2.137072 3.892612 4.469037 4.700231 5.541487 13 C 2.632364 4.869300 5.384725 5.666885 6.444637 14 H 3.072646 4.273369 4.965862 4.969781 6.014856 15 H 3.703015 5.822012 6.410804 6.559176 7.475847 16 H 2.443719 4.969048 5.334031 5.799742 6.347329 11 12 13 14 15 11 H 0.000000 12 C 4.162237 0.000000 13 C 4.997515 1.316069 0.000000 14 H 4.753439 1.076923 2.072703 0.000000 15 H 6.042285 2.091704 1.073379 2.416184 0.000000 16 H 4.879967 2.092381 1.074595 3.042210 1.824832 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 -0.531268 0.816590 -0.076445 2 6 0 0.403722 -0.357825 0.283879 3 1 0 -0.205120 1.241759 -1.021685 4 1 0 -0.419363 1.601096 0.668648 5 1 0 0.083756 -0.787825 1.228256 6 1 0 0.329928 -1.127726 -0.475413 7 6 0 -1.998323 0.461457 -0.181733 8 6 0 -2.536948 -0.726511 -0.003898 9 1 0 -2.638452 1.290656 -0.431241 10 1 0 -3.595068 -0.877659 -0.102646 11 1 0 -1.959183 -1.595368 0.244868 12 6 0 1.834124 0.110535 0.402754 13 6 0 2.812879 -0.257046 -0.396597 14 1 0 2.030247 0.805479 1.201723 15 1 0 3.812588 0.114726 -0.276136 16 1 0 2.655557 -0.948342 -1.204133 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5467340 1.5420791 1.4522696 ********************************************************************** 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 -- -11.17385 -11.17283 -11.16970 -11.16688 -11.15759 Alpha occ. eigenvalues -- -11.15600 -1.10018 -1.05218 -0.97378 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74045 -0.65815 -0.64115 -0.60016 Alpha occ. eigenvalues -- -0.59726 -0.56296 -0.50648 -0.50330 -0.48489 Alpha occ. eigenvalues -- -0.46504 -0.36351 -0.36028 Alpha virt. eigenvalues -- 0.19058 0.19466 0.27720 0.29554 0.30169 Alpha virt. eigenvalues -- 0.31643 0.33334 0.34888 0.37021 0.37759 Alpha virt. eigenvalues -- 0.38551 0.40317 0.42077 0.51828 0.52922 Alpha virt. eigenvalues -- 0.60224 0.61152 0.87162 0.89739 0.92706 Alpha virt. eigenvalues -- 0.96653 0.97538 0.99315 1.03590 1.07126 Alpha virt. eigenvalues -- 1.07815 1.09910 1.11734 1.12617 1.13442 Alpha virt. eigenvalues -- 1.17590 1.20392 1.29482 1.33208 1.33784 Alpha virt. eigenvalues -- 1.36373 1.39250 1.39776 1.40961 1.43590 Alpha virt. eigenvalues -- 1.44923 1.49762 1.62182 1.63106 1.67517 Alpha virt. eigenvalues -- 1.73418 1.76184 1.99739 2.08583 2.22873 Alpha virt. eigenvalues -- 2.62217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454878 0.243088 0.381407 0.384064 -0.049081 -0.042665 2 C 0.243088 5.442554 -0.043920 -0.044974 0.385757 0.391875 3 H 0.381407 -0.043920 0.503660 -0.027951 0.003377 -0.002019 4 H 0.384064 -0.044974 -0.027951 0.515693 -0.001962 0.003086 5 H -0.049081 0.385757 0.003377 -0.001962 0.505892 -0.024279 6 H -0.042665 0.391875 -0.002019 0.003086 -0.024279 0.492995 7 C 0.270189 -0.065713 -0.046844 -0.048986 0.000403 -0.000166 8 C -0.070873 -0.005008 0.000887 0.001090 0.000795 0.000922 9 H -0.041545 0.002252 -0.000701 -0.000782 -0.000012 -0.000008 10 H 0.002539 0.000053 -0.000050 -0.000052 -0.000017 -0.000016 11 H -0.002891 0.000923 0.000057 0.000055 0.000505 0.000387 12 C -0.087235 0.281996 0.000279 -0.000283 -0.046783 -0.048447 13 C 0.000866 -0.080901 0.000937 0.000221 0.001045 0.001749 14 H -0.000212 -0.040208 0.000202 0.001519 -0.000628 0.002179 15 H -0.000070 0.002644 -0.000011 0.000000 -0.000061 0.000056 16 H 0.000070 -0.001942 0.000070 0.000004 0.000060 0.002215 7 8 9 10 11 12 1 C 0.270189 -0.070873 -0.041545 0.002539 -0.002891 -0.087235 2 C -0.065713 -0.005008 0.002252 0.000053 0.000923 0.281996 3 H -0.046844 0.000887 -0.000701 -0.000050 0.000057 0.000279 4 H -0.048986 0.001090 -0.000782 -0.000052 0.000055 -0.000283 5 H 0.000403 0.000795 -0.000012 -0.000017 0.000505 -0.046783 6 H -0.000166 0.000922 -0.000008 -0.000016 0.000387 -0.048447 7 C 5.243278 0.546083 0.403691 -0.051177 -0.051103 0.003911 8 C 0.546083 5.208936 -0.044308 0.397241 0.398962 -0.000019 9 H 0.403691 -0.044308 0.461651 -0.002686 0.002226 -0.000037 10 H -0.051177 0.397241 -0.002686 0.465266 -0.022200 0.000000 11 H -0.051103 0.398962 0.002226 -0.022200 0.464373 0.000034 12 C 0.003911 -0.000019 -0.000037 0.000000 0.000034 5.262816 13 C -0.000027 0.000000 0.000000 0.000000 -0.000001 0.545322 14 H -0.000039 0.000000 0.000000 0.000000 0.000000 0.398015 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051229 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054689 13 14 15 16 1 C 0.000866 -0.000212 -0.000070 0.000070 2 C -0.080901 -0.040208 0.002644 -0.001942 3 H 0.000937 0.000202 -0.000011 0.000070 4 H 0.000221 0.001519 0.000000 0.000004 5 H 0.001045 -0.000628 -0.000061 0.000060 6 H 0.001749 0.002179 0.000056 0.002215 7 C -0.000027 -0.000039 0.000001 -0.000002 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 12 C 0.545322 0.398015 -0.051229 -0.054689 13 C 5.196021 -0.041038 0.395940 0.399762 14 H -0.041038 0.459658 -0.002103 0.002307 15 H 0.395940 -0.002103 0.466400 -0.021590 16 H 0.399762 0.002307 -0.021590 0.468381 Mulliken charges: 1 1 C -0.442528 2 C -0.468476 3 H 0.230619 4 H 0.219259 5 H 0.224988 6 H 0.222135 7 C -0.203500 8 C -0.434708 9 H 0.220260 10 H 0.211100 11 H 0.208672 12 C -0.203651 13 C -0.419897 14 H 0.220346 15 H 0.210025 16 H 0.205356 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007351 2 C -0.021353 7 C 0.016760 8 C -0.014937 12 C 0.016695 13 C -0.004517 Electronic spatial extent (au): = 850.9570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0279 Y= 0.2904 Z= 0.0437 Tot= 0.2950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4131 YY= -38.1413 ZZ= -40.2047 XY= 0.2789 XZ= 0.0053 YZ= 0.8483 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5066 YY= 0.7784 ZZ= -1.2850 XY= 0.2789 XZ= 0.0053 YZ= 0.8483 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5932 YYY= 0.0907 ZZZ= 0.7330 XYY= -4.5071 XXY= 2.5033 XXZ= -3.7532 XZZ= 4.2701 YZZ= 0.6308 YYZ= -0.0368 XYZ= 5.0303 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.8975 YYYY= -142.4409 ZZZZ= -81.5567 XXXY= 13.2661 XXXZ= -0.6358 YYYX= 0.3512 YYYZ= 1.4762 ZZZX= -1.0763 ZZZY= 1.7998 XXYY= -182.5976 XXZZ= -185.1138 YYZZ= -35.7272 XXYZ= 5.6861 YYXZ= -0.7682 ZZXY= -1.9129 N-N= 2.153712030471D+02 E-N=-9.689098587382D+02 KE= 2.312796783013D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP65|FOpt|RHF|3-21G|C6H10|ALN09|06-Dec-201 3|0||# opt freq hf/3-21g geom=connectivity||react_anti2||0,1|C,-3.0957 777217,1.5903133722,-0.2765434571|C,-2.5954028821,0.2121011006,0.20661 86104|H,-2.6080121142,1.8253054106,-1.2186064814|H,-2.77858641,2.35180 57962,0.4324384622|H,-3.0787834585,-0.0294519227,1.1484905533|H,-2.871 1941693,-0.5483871057,-0.514710102|C,-4.5933664007,1.7019027616,-0.461 5656505|C,-5.4857996925,0.7556574001,-0.2586098207|H,-4.9279050788,2.6 691202378,-0.7964749745|H,-6.5318664747,0.9340567123,-0.420261849|H,-5 .222817691,-0.2298349005,0.0734366388|C,-1.0976353068,0.2201841257,0.3 968064416|C,-0.247122342,-0.4886812934,-0.3146536223|H,-0.731295448,0. 8744249945,1.1698046421|H,0.8118534083,-0.4382723279,-0.1468061165|H,- 0.5751194878,-1.1521207512,-1.0937687743||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-231.6909705|RMSD=6.901e-009|RMSF=1.853e-005|Dipole=0.024680 8,0.1129198,0.0104485|Quadrupole=0.4979424,0.5137423,-1.0116847,0.2167 001,0.2566558,0.505029|PG=C01 [X(C6H10)]||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 2 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 13:47:25 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3.chk" ----------- react_anti2 ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0957777217,1.5903133722,-0.2765434571 C,0,-2.5954028821,0.2121011006,0.2066186104 H,0,-2.6080121142,1.8253054106,-1.2186064814 H,0,-2.77858641,2.3518057962,0.4324384622 H,0,-3.0787834585,-0.0294519227,1.1484905533 H,0,-2.8711941693,-0.5483871057,-0.514710102 C,0,-4.5933664007,1.7019027616,-0.4615656505 C,0,-5.4857996925,0.7556574001,-0.2586098207 H,0,-4.9279050788,2.6691202378,-0.7964749745 H,0,-6.5318664747,0.9340567123,-0.420261849 H,0,-5.222817691,-0.2298349005,0.0734366388 C,0,-1.0976353068,0.2201841257,0.3968064416 C,0,-0.247122342,-0.4886812934,-0.3146536223 H,0,-0.731295448,0.8744249945,1.1698046421 H,0,0.8118534083,-0.4382723279,-0.1468061165 H,0,-0.5751194878,-1.1521207512,-1.0937687743 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5438 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0866 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5131 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0859 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0838 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.5098 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3164 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0768 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0734 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.0727 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.3161 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.0769 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0734 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0746 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5979 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0553 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 115.1449 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 106.428 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 108.8044 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 108.4632 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 109.0125 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 109.6112 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 110.8657 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 107.9335 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 109.4831 calculate D2E/DX2 analytically ! ! A12 A(6,2,12) 109.8779 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 126.8059 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 114.3151 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 118.879 calculate D2E/DX2 analytically ! ! A16 A(7,8,10) 121.1959 calculate D2E/DX2 analytically ! ! A17 A(7,8,11) 122.813 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 115.9911 calculate D2E/DX2 analytically ! ! A19 A(2,12,13) 124.7582 calculate D2E/DX2 analytically ! ! A20 A(2,12,14) 115.5392 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.6969 calculate D2E/DX2 analytically ! ! A22 A(12,13,15) 121.8536 calculate D2E/DX2 analytically ! ! A23 A(12,13,16) 121.8186 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 116.3276 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 179.9858 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -62.0768 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,12) 59.3968 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) 64.3964 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -177.6662 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,12) -56.1926 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,5) -57.7619 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,6) 60.1755 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,12) -178.3509 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -0.2585 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 179.8611 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) 121.8828 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,9) -57.9976 calculate D2E/DX2 analytically ! ! D14 D(4,1,7,8) -122.7348 calculate D2E/DX2 analytically ! ! D15 D(4,1,7,9) 57.3848 calculate D2E/DX2 analytically ! ! D16 D(1,2,12,13) -114.4762 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,14) 64.6477 calculate D2E/DX2 analytically ! ! D18 D(5,2,12,13) 125.2143 calculate D2E/DX2 analytically ! ! D19 D(5,2,12,14) -55.6617 calculate D2E/DX2 analytically ! ! D20 D(6,2,12,13) 6.8405 calculate D2E/DX2 analytically ! ! D21 D(6,2,12,14) -174.0355 calculate D2E/DX2 analytically ! ! D22 D(1,7,8,10) -179.9201 calculate D2E/DX2 analytically ! ! D23 D(1,7,8,11) 0.0502 calculate D2E/DX2 analytically ! ! D24 D(9,7,8,10) -0.0446 calculate D2E/DX2 analytically ! ! D25 D(9,7,8,11) 179.9257 calculate D2E/DX2 analytically ! ! D26 D(2,12,13,15) 179.2613 calculate D2E/DX2 analytically ! ! D27 D(2,12,13,16) -0.9247 calculate D2E/DX2 analytically ! ! D28 D(14,12,13,15) 0.1713 calculate D2E/DX2 analytically ! ! D29 D(14,12,13,16) 179.9852 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.095778 1.590313 -0.276543 2 6 0 -2.595403 0.212101 0.206619 3 1 0 -2.608012 1.825305 -1.218606 4 1 0 -2.778586 2.351806 0.432438 5 1 0 -3.078783 -0.029452 1.148491 6 1 0 -2.871194 -0.548387 -0.514710 7 6 0 -4.593366 1.701903 -0.461566 8 6 0 -5.485800 0.755657 -0.258610 9 1 0 -4.927905 2.669120 -0.796475 10 1 0 -6.531866 0.934057 -0.420262 11 1 0 -5.222818 -0.229835 0.073437 12 6 0 -1.097635 0.220184 0.396806 13 6 0 -0.247122 -0.488681 -0.314654 14 1 0 -0.731295 0.874425 1.169805 15 1 0 0.811853 -0.438272 -0.146806 16 1 0 -0.575119 -1.152121 -1.093769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543791 0.000000 3 H 1.086563 2.152639 0.000000 4 H 1.087721 2.159372 1.741335 0.000000 5 H 2.157464 1.085876 3.043830 2.504643 0.000000 6 H 2.163608 1.083844 2.489809 3.052341 1.754601 7 C 1.513095 2.580279 2.128373 2.124863 2.807816 8 C 2.531635 2.977631 3.216738 3.217801 2.896559 9 H 2.188800 3.533229 2.504420 2.496094 3.805842 10 H 3.501147 4.050919 4.102232 4.101734 3.913198 11 H 2.821298 2.667649 3.567939 3.573236 2.406819 12 C 2.514603 1.509816 2.732620 2.714899 2.133611 13 C 3.526827 2.505443 3.427166 3.877476 3.220246 14 H 2.862725 2.200295 3.182883 2.630164 2.515581 15 H 4.404722 3.486731 4.238870 4.583810 4.120920 16 H 3.813466 2.762907 3.607396 4.411584 3.543508 6 7 8 9 10 6 H 0.000000 7 C 2.834168 0.000000 8 C 2.932965 1.316438 0.000000 9 H 3.829074 1.076843 2.064433 0.000000 10 H 3.950580 2.085444 1.073412 2.392629 0.000000 11 H 2.444898 2.100963 1.072665 3.040997 1.819888 12 C 2.137072 3.892612 4.469037 4.700231 5.541487 13 C 2.632364 4.869300 5.384725 5.666885 6.444637 14 H 3.072646 4.273369 4.965862 4.969781 6.014856 15 H 3.703015 5.822012 6.410804 6.559176 7.475847 16 H 2.443719 4.969048 5.334031 5.799742 6.347329 11 12 13 14 15 11 H 0.000000 12 C 4.162237 0.000000 13 C 4.997515 1.316069 0.000000 14 H 4.753439 1.076923 2.072703 0.000000 15 H 6.042285 2.091704 1.073379 2.416184 0.000000 16 H 4.879967 2.092381 1.074595 3.042210 1.824832 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 -0.531268 0.816590 -0.076445 2 6 0 0.403722 -0.357825 0.283879 3 1 0 -0.205120 1.241759 -1.021685 4 1 0 -0.419363 1.601096 0.668648 5 1 0 0.083756 -0.787825 1.228256 6 1 0 0.329928 -1.127726 -0.475413 7 6 0 -1.998323 0.461457 -0.181733 8 6 0 -2.536948 -0.726511 -0.003898 9 1 0 -2.638452 1.290656 -0.431241 10 1 0 -3.595068 -0.877659 -0.102646 11 1 0 -1.959183 -1.595368 0.244868 12 6 0 1.834124 0.110535 0.402754 13 6 0 2.812879 -0.257046 -0.396597 14 1 0 2.030247 0.805479 1.201723 15 1 0 3.812588 0.114726 -0.276136 16 1 0 2.655557 -0.948342 -1.204133 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5467340 1.5420791 1.4522696 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 215.3712030471 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970535 A.U. after 1 cycles NFock= 1 Conv=0.92D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4697975. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D+01 1.82D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.16D-01 1.59D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.53D-01 1.60D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.64D-03 1.56D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 2.05D-04 3.00D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.08D-05 5.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.01D-07 9.33D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.95D-09 1.57D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.05D-11 1.74D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.67D-13 2.14D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.79D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698343. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 5.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-05 7.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 7.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 3.37D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. Isotropic polarizability for W= 0.000000 56.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17385 -11.17283 -11.16970 -11.16688 -11.15759 Alpha occ. eigenvalues -- -11.15600 -1.10018 -1.05218 -0.97378 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74045 -0.65815 -0.64115 -0.60016 Alpha occ. eigenvalues -- -0.59726 -0.56296 -0.50648 -0.50330 -0.48489 Alpha occ. eigenvalues -- -0.46504 -0.36351 -0.36028 Alpha virt. eigenvalues -- 0.19058 0.19466 0.27720 0.29554 0.30169 Alpha virt. eigenvalues -- 0.31643 0.33334 0.34888 0.37021 0.37759 Alpha virt. eigenvalues -- 0.38551 0.40317 0.42077 0.51828 0.52922 Alpha virt. eigenvalues -- 0.60224 0.61152 0.87162 0.89739 0.92706 Alpha virt. eigenvalues -- 0.96653 0.97538 0.99315 1.03590 1.07126 Alpha virt. eigenvalues -- 1.07815 1.09910 1.11734 1.12617 1.13442 Alpha virt. eigenvalues -- 1.17590 1.20392 1.29482 1.33208 1.33784 Alpha virt. eigenvalues -- 1.36373 1.39250 1.39776 1.40961 1.43590 Alpha virt. eigenvalues -- 1.44923 1.49762 1.62182 1.63106 1.67517 Alpha virt. eigenvalues -- 1.73418 1.76184 1.99739 2.08583 2.22873 Alpha virt. eigenvalues -- 2.62217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454878 0.243088 0.381407 0.384064 -0.049081 -0.042665 2 C 0.243088 5.442554 -0.043920 -0.044974 0.385757 0.391875 3 H 0.381407 -0.043920 0.503660 -0.027951 0.003377 -0.002019 4 H 0.384064 -0.044974 -0.027951 0.515693 -0.001962 0.003086 5 H -0.049081 0.385757 0.003377 -0.001962 0.505892 -0.024279 6 H -0.042665 0.391875 -0.002019 0.003086 -0.024279 0.492995 7 C 0.270189 -0.065713 -0.046844 -0.048986 0.000403 -0.000166 8 C -0.070873 -0.005008 0.000887 0.001090 0.000795 0.000922 9 H -0.041545 0.002252 -0.000701 -0.000782 -0.000012 -0.000008 10 H 0.002539 0.000053 -0.000050 -0.000052 -0.000017 -0.000016 11 H -0.002891 0.000923 0.000057 0.000055 0.000505 0.000387 12 C -0.087235 0.281996 0.000279 -0.000283 -0.046783 -0.048447 13 C 0.000866 -0.080901 0.000937 0.000221 0.001045 0.001749 14 H -0.000212 -0.040208 0.000202 0.001519 -0.000628 0.002179 15 H -0.000070 0.002644 -0.000011 0.000000 -0.000061 0.000056 16 H 0.000070 -0.001942 0.000070 0.000004 0.000060 0.002215 7 8 9 10 11 12 1 C 0.270189 -0.070873 -0.041545 0.002539 -0.002891 -0.087235 2 C -0.065713 -0.005008 0.002252 0.000053 0.000923 0.281996 3 H -0.046844 0.000887 -0.000701 -0.000050 0.000057 0.000279 4 H -0.048986 0.001090 -0.000782 -0.000052 0.000055 -0.000283 5 H 0.000403 0.000795 -0.000012 -0.000017 0.000505 -0.046783 6 H -0.000166 0.000922 -0.000008 -0.000016 0.000387 -0.048447 7 C 5.243278 0.546083 0.403691 -0.051177 -0.051103 0.003911 8 C 0.546083 5.208936 -0.044308 0.397241 0.398962 -0.000019 9 H 0.403691 -0.044308 0.461651 -0.002686 0.002226 -0.000037 10 H -0.051177 0.397241 -0.002686 0.465266 -0.022200 0.000000 11 H -0.051103 0.398962 0.002226 -0.022200 0.464373 0.000034 12 C 0.003911 -0.000019 -0.000037 0.000000 0.000034 5.262816 13 C -0.000027 0.000000 0.000000 0.000000 -0.000001 0.545322 14 H -0.000039 0.000000 0.000000 0.000000 0.000000 0.398015 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051229 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054689 13 14 15 16 1 C 0.000866 -0.000212 -0.000070 0.000070 2 C -0.080901 -0.040208 0.002644 -0.001942 3 H 0.000937 0.000202 -0.000011 0.000070 4 H 0.000221 0.001519 0.000000 0.000004 5 H 0.001045 -0.000628 -0.000061 0.000060 6 H 0.001749 0.002179 0.000056 0.002215 7 C -0.000027 -0.000039 0.000001 -0.000002 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 12 C 0.545322 0.398015 -0.051229 -0.054689 13 C 5.196021 -0.041038 0.395940 0.399762 14 H -0.041038 0.459658 -0.002103 0.002307 15 H 0.395940 -0.002103 0.466400 -0.021590 16 H 0.399762 0.002307 -0.021590 0.468381 Mulliken charges: 1 1 C -0.442528 2 C -0.468476 3 H 0.230619 4 H 0.219259 5 H 0.224988 6 H 0.222135 7 C -0.203500 8 C -0.434708 9 H 0.220260 10 H 0.211100 11 H 0.208672 12 C -0.203651 13 C -0.419897 14 H 0.220346 15 H 0.210025 16 H 0.205356 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007350 2 C -0.021353 7 C 0.016760 8 C -0.014937 12 C 0.016695 13 C -0.004517 APT charges: 1 1 C 0.082057 2 C 0.053167 3 H -0.018160 4 H -0.023075 5 H -0.016045 6 H -0.015347 7 C 0.049048 8 C -0.158695 9 H -0.008465 10 H 0.029001 11 H 0.045816 12 C 0.045648 13 C -0.142169 14 H 0.010655 15 H 0.029395 16 H 0.037169 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.040822 2 C 0.021775 7 C 0.040583 8 C -0.083879 12 C 0.056303 13 C -0.075605 Electronic spatial extent (au): = 850.9570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0279 Y= 0.2904 Z= 0.0437 Tot= 0.2950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4131 YY= -38.1413 ZZ= -40.2047 XY= 0.2789 XZ= 0.0053 YZ= 0.8483 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5066 YY= 0.7784 ZZ= -1.2850 XY= 0.2789 XZ= 0.0053 YZ= 0.8483 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5932 YYY= 0.0907 ZZZ= 0.7330 XYY= -4.5071 XXY= 2.5033 XXZ= -3.7532 XZZ= 4.2701 YZZ= 0.6308 YYZ= -0.0368 XYZ= 5.0303 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.8975 YYYY= -142.4409 ZZZZ= -81.5567 XXXY= 13.2661 XXXZ= -0.6358 YYYX= 0.3512 YYYZ= 1.4762 ZZZX= -1.0763 ZZZY= 1.7998 XXYY= -182.5976 XXZZ= -185.1138 YYZZ= -35.7272 XXYZ= 5.6861 YYXZ= -0.7682 ZZXY= -1.9129 N-N= 2.153712030471D+02 E-N=-9.689098592825D+02 KE= 2.312796785063D+02 Exact polarizability: 74.915 4.638 54.131 -7.102 3.152 40.378 Approx polarizability: 53.930 3.914 49.663 -6.227 3.084 37.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.1153 -0.0007 -0.0004 0.0003 0.9789 3.6940 Low frequencies --- 86.2388 98.6429 153.9067 Diagonal vibrational polarizability: 1.0320190 1.9595102 3.8852614 Diagonal vibrational hyperpolarizability: -9.0315722 4.3823115 -19.2091627 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 86.2387 98.6429 153.9067 Red. masses -- 2.4086 2.7242 1.6133 Frc consts -- 0.0106 0.0156 0.0225 IR Inten -- 0.0277 0.0513 0.0674 Raman Activ -- 15.3218 3.3226 4.7961 Depolar (P) -- 0.7499 0.7328 0.7498 Depolar (U) -- 0.8571 0.8458 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.08 0.04 0.00 0.07 -0.03 0.05 0.14 2 6 0.00 0.11 0.02 0.00 0.02 0.26 0.00 0.03 -0.04 3 1 -0.10 0.14 0.10 0.14 -0.08 0.07 0.05 0.30 0.28 4 1 -0.09 0.05 0.12 -0.04 0.06 0.02 -0.18 -0.12 0.34 5 1 0.08 0.12 0.06 0.03 0.22 0.36 0.04 -0.11 -0.09 6 1 -0.04 0.09 0.05 -0.08 -0.12 0.41 -0.03 0.13 -0.15 7 6 -0.04 -0.01 0.09 0.05 -0.01 -0.08 0.01 -0.04 -0.14 8 6 0.06 -0.08 -0.13 0.04 -0.01 -0.12 0.01 0.00 0.07 9 1 -0.11 -0.01 0.27 0.07 -0.03 -0.18 0.04 -0.13 -0.52 10 1 0.07 -0.15 -0.12 0.06 -0.03 -0.25 0.04 -0.07 -0.13 11 1 0.14 -0.09 -0.32 0.02 0.00 -0.02 -0.02 0.09 0.46 12 6 0.01 0.11 -0.11 0.02 -0.01 0.05 0.01 0.00 -0.03 13 6 0.02 -0.19 0.04 -0.15 0.02 -0.18 0.01 -0.04 -0.01 14 1 0.03 0.34 -0.31 0.19 -0.05 0.04 0.01 0.00 -0.03 15 1 0.03 -0.21 -0.05 -0.12 0.00 -0.37 0.02 -0.08 0.01 16 1 0.00 -0.44 0.25 -0.32 0.06 -0.17 0.00 -0.04 0.00 4 5 6 A A A Frequencies -- 216.5336 346.4477 469.4572 Red. masses -- 2.4413 2.5578 2.1107 Frc consts -- 0.0674 0.1809 0.2741 IR Inten -- 0.1291 0.4944 0.9522 Raman Activ -- 2.8968 4.6562 2.5943 Depolar (P) -- 0.6707 0.4547 0.2966 Depolar (U) -- 0.8029 0.6252 0.4575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 -0.08 0.07 -0.04 0.03 -0.06 0.05 0.02 2 6 -0.07 0.10 -0.06 -0.09 -0.15 -0.01 -0.09 -0.02 0.09 3 1 -0.06 0.09 -0.12 0.16 -0.02 0.07 -0.04 -0.02 -0.01 4 1 -0.01 0.16 -0.11 0.16 -0.11 0.09 -0.03 0.08 -0.02 5 1 -0.19 0.08 -0.12 -0.08 -0.15 -0.01 0.01 0.26 0.25 6 1 -0.08 0.15 -0.11 -0.08 -0.12 -0.04 -0.33 -0.18 0.28 7 6 0.01 0.01 0.01 0.09 0.07 0.00 -0.08 0.05 -0.01 8 6 0.21 -0.08 0.05 0.19 0.04 0.02 0.04 0.00 -0.01 9 1 -0.13 -0.08 0.07 0.08 0.06 -0.01 -0.11 0.01 -0.07 10 1 0.23 -0.25 0.14 0.20 -0.07 0.04 0.07 -0.15 -0.06 11 1 0.36 0.01 0.00 0.27 0.10 0.02 0.14 0.09 0.06 12 6 -0.03 -0.10 0.09 -0.18 0.03 -0.07 -0.01 -0.14 -0.13 13 6 -0.09 -0.05 0.00 -0.11 0.04 0.03 0.17 0.04 -0.01 14 1 0.06 -0.35 0.29 -0.35 0.32 -0.28 -0.03 -0.17 -0.09 15 1 -0.03 -0.26 0.10 -0.20 0.34 -0.08 0.07 0.23 0.28 16 1 -0.21 0.20 -0.19 0.07 -0.24 0.24 0.51 0.10 -0.12 7 8 9 A A A Frequencies -- 604.4105 622.5856 708.9847 Red. masses -- 2.5201 1.1984 1.5286 Frc consts -- 0.5424 0.2737 0.4527 IR Inten -- 1.2310 14.6916 12.6115 Raman Activ -- 2.1825 15.6913 12.6605 Depolar (P) -- 0.5962 0.7453 0.5500 Depolar (U) -- 0.7471 0.8541 0.7096 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.10 0.00 0.01 0.01 -0.02 0.00 -0.11 0.02 2 6 -0.07 0.10 -0.02 -0.01 0.01 0.02 0.00 0.01 -0.01 3 1 0.02 0.10 -0.03 0.17 0.31 0.17 0.02 -0.06 0.05 4 1 0.05 0.13 -0.02 -0.23 -0.20 0.24 0.02 -0.13 0.05 5 1 -0.12 0.23 0.02 -0.04 0.11 0.05 0.21 0.13 0.13 6 1 -0.26 0.06 0.04 -0.02 -0.07 0.09 -0.01 -0.14 0.15 7 6 0.21 -0.15 0.07 0.02 -0.03 -0.12 0.04 0.01 0.00 8 6 -0.07 -0.06 0.00 -0.01 0.00 0.03 0.03 0.03 0.00 9 1 0.20 -0.17 0.03 -0.04 0.06 0.31 0.09 0.05 0.01 10 1 -0.12 0.39 -0.17 -0.08 0.13 0.61 0.03 0.03 0.01 11 1 -0.48 -0.31 0.05 0.03 -0.09 -0.38 0.04 0.03 -0.01 12 6 -0.10 -0.05 -0.07 0.00 -0.01 0.00 -0.07 0.12 -0.11 13 6 -0.02 0.01 0.02 0.01 0.00 0.00 -0.03 -0.01 0.03 14 1 -0.13 -0.04 -0.07 0.01 0.00 -0.01 -0.01 -0.22 0.17 15 1 -0.07 0.11 0.17 -0.01 0.04 -0.01 0.11 -0.53 0.47 16 1 0.16 0.02 -0.02 0.03 -0.01 0.00 -0.11 0.34 -0.26 10 11 12 A A A Frequencies -- 867.4767 953.5030 1009.9720 Red. masses -- 1.2662 3.3024 2.2829 Frc consts -- 0.5614 1.7690 1.3720 IR Inten -- 0.3791 3.3586 2.5513 Raman Activ -- 1.7593 5.1085 9.5923 Depolar (P) -- 0.6602 0.2449 0.1885 Depolar (U) -- 0.7953 0.3934 0.3173 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.08 0.26 0.17 0.03 -0.05 -0.12 0.01 2 6 0.04 -0.02 -0.08 0.16 -0.05 0.03 0.18 0.18 -0.01 3 1 -0.09 0.43 0.08 0.38 -0.01 -0.01 -0.18 -0.01 0.01 4 1 0.07 -0.32 0.26 0.36 0.20 -0.02 -0.18 -0.08 -0.01 5 1 -0.05 0.46 0.11 0.23 -0.05 0.05 0.20 0.13 -0.02 6 1 0.02 -0.38 0.29 0.07 0.01 -0.01 0.25 0.13 0.02 7 6 -0.03 0.02 0.07 -0.18 0.01 -0.04 0.02 0.00 0.01 8 6 -0.01 -0.01 0.00 -0.13 -0.10 0.00 0.00 0.04 -0.01 9 1 -0.02 -0.01 -0.06 -0.25 -0.03 -0.01 0.19 0.13 0.00 10 1 0.03 -0.09 -0.26 -0.10 -0.42 0.15 0.02 -0.11 0.00 11 1 0.00 0.04 0.14 0.11 0.04 -0.02 0.16 0.15 -0.01 12 6 0.01 -0.01 0.04 -0.09 -0.01 -0.06 -0.08 -0.12 -0.01 13 6 -0.01 0.01 0.01 -0.08 0.00 0.02 -0.11 -0.04 0.01 14 1 -0.08 0.02 0.03 -0.13 -0.06 -0.02 0.08 -0.08 -0.09 15 1 0.00 0.02 -0.13 -0.10 -0.05 0.29 -0.33 0.48 0.24 16 1 -0.12 -0.02 0.06 0.05 0.06 -0.06 0.37 -0.06 -0.06 13 14 15 A A A Frequencies -- 1062.5336 1097.5771 1112.1878 Red. masses -- 2.5097 1.3323 1.2425 Frc consts -- 1.6694 0.9457 0.9055 IR Inten -- 1.8739 29.2878 91.0595 Raman Activ -- 9.8615 0.5260 0.8103 Depolar (P) -- 0.6831 0.1634 0.7435 Depolar (U) -- 0.8117 0.2809 0.8529 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.16 0.03 0.01 0.01 -0.09 0.00 -0.01 0.00 2 6 -0.19 0.16 -0.03 -0.03 -0.02 0.08 0.00 0.01 0.00 3 1 0.23 -0.10 0.08 0.13 0.20 0.05 -0.01 0.01 0.00 4 1 0.19 -0.23 0.09 -0.08 -0.16 0.11 -0.01 -0.02 0.01 5 1 -0.34 0.13 -0.10 -0.21 -0.21 -0.07 -0.02 0.02 0.00 6 1 -0.19 0.21 -0.08 0.25 0.10 -0.08 -0.01 0.01 -0.01 7 6 -0.04 0.00 0.01 -0.01 0.01 0.02 0.00 0.00 0.01 8 6 -0.08 -0.02 0.00 0.00 0.01 0.10 0.00 -0.01 -0.04 9 1 0.22 0.19 -0.02 -0.06 -0.06 -0.09 0.00 0.02 0.08 10 1 -0.02 -0.48 0.02 0.06 -0.03 -0.50 -0.01 0.01 0.12 11 1 0.27 0.20 -0.02 -0.01 -0.13 -0.39 -0.02 0.06 0.22 12 6 0.04 0.02 0.02 0.01 0.03 0.00 0.00 -0.01 0.01 13 6 0.04 0.00 -0.02 -0.03 0.00 -0.05 -0.03 0.10 -0.09 14 1 0.12 0.06 -0.02 0.25 0.05 -0.08 0.07 -0.23 0.18 15 1 0.05 0.03 -0.10 -0.04 -0.07 0.33 0.09 -0.33 0.28 16 1 0.03 -0.02 0.00 0.26 -0.05 -0.06 0.18 -0.60 0.48 16 17 18 A A A Frequencies -- 1117.5093 1164.7709 1171.1476 Red. masses -- 1.2622 1.1545 1.2490 Frc consts -- 0.9287 0.9228 1.0093 IR Inten -- 28.2710 3.1143 2.1169 Raman Activ -- 2.0842 2.0679 6.8473 Depolar (P) -- 0.6382 0.7206 0.7031 Depolar (U) -- 0.7791 0.8376 0.8257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.06 0.00 0.00 -0.01 -0.01 0.00 0.02 2 6 0.03 0.02 -0.05 0.00 0.00 0.01 0.02 0.01 -0.01 3 1 -0.09 -0.14 -0.04 0.13 -0.02 0.02 -0.03 -0.04 -0.01 4 1 0.03 0.13 -0.08 -0.10 0.01 -0.01 -0.11 0.08 -0.05 5 1 0.16 0.15 0.06 0.09 -0.03 0.02 0.03 0.03 0.00 6 1 -0.18 -0.06 0.05 -0.06 0.04 -0.03 -0.07 -0.01 0.01 7 6 0.01 -0.01 -0.03 0.01 -0.01 -0.07 0.02 -0.02 -0.06 8 6 -0.02 0.03 0.10 -0.01 0.01 0.05 -0.02 0.02 0.03 9 1 0.09 -0.02 -0.27 -0.09 0.13 0.63 0.03 0.12 0.40 10 1 0.03 -0.10 -0.21 0.05 -0.08 -0.44 0.03 -0.12 -0.25 11 1 0.13 -0.09 -0.67 -0.03 0.04 0.20 0.05 0.08 0.09 12 6 -0.01 -0.03 -0.01 -0.02 0.04 -0.04 0.01 -0.09 0.05 13 6 0.01 0.04 0.01 0.02 -0.02 0.03 0.00 0.06 -0.03 14 1 -0.19 -0.15 0.15 0.02 -0.32 0.26 -0.25 0.49 -0.39 15 1 0.07 -0.07 -0.16 -0.04 0.19 -0.22 0.13 -0.38 0.21 16 1 -0.15 -0.18 0.23 -0.04 -0.07 0.08 -0.12 0.11 -0.05 19 20 21 A A A Frequencies -- 1227.0194 1259.8578 1374.6072 Red. masses -- 1.5592 1.6659 1.2975 Frc consts -- 1.3831 1.5579 1.4445 IR Inten -- 0.8194 2.6146 0.9289 Raman Activ -- 1.9628 1.0922 4.4368 Depolar (P) -- 0.3992 0.3140 0.6889 Depolar (U) -- 0.5706 0.4779 0.8158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.08 -0.03 0.07 0.09 0.00 -0.01 0.03 2 6 0.02 -0.06 0.07 -0.04 -0.09 -0.07 0.03 0.03 0.07 3 1 -0.11 0.23 -0.03 -0.38 -0.08 -0.11 -0.43 0.08 -0.08 4 1 -0.38 0.06 -0.01 0.28 0.17 -0.07 0.38 -0.07 0.05 5 1 -0.04 -0.18 0.00 -0.21 0.18 -0.01 -0.48 0.01 -0.11 6 1 -0.01 0.08 -0.07 0.09 -0.29 0.12 0.51 0.04 0.02 7 6 0.09 -0.05 0.07 0.06 -0.04 -0.07 -0.01 -0.01 -0.05 8 6 -0.09 0.02 -0.03 -0.05 0.01 0.01 0.01 0.00 0.01 9 1 0.42 0.16 -0.10 0.15 0.10 0.17 -0.02 0.02 0.07 10 1 -0.03 -0.45 0.11 -0.02 -0.22 0.04 0.00 0.04 0.02 11 1 0.33 0.30 0.01 0.15 0.12 -0.06 -0.02 -0.02 0.00 12 6 -0.03 0.01 -0.04 0.06 0.08 0.05 -0.08 -0.03 -0.06 13 6 0.03 0.00 0.02 -0.05 -0.04 -0.03 0.06 0.02 0.01 14 1 -0.11 -0.10 0.07 0.37 0.03 0.02 -0.13 -0.10 0.00 15 1 0.07 -0.06 -0.11 -0.15 0.15 0.23 0.14 -0.13 -0.18 16 1 -0.12 0.03 0.02 0.29 -0.01 -0.11 -0.13 0.01 0.04 22 23 24 A A A Frequencies -- 1436.9647 1452.7153 1471.7670 Red. masses -- 1.3401 1.1171 1.2394 Frc consts -- 1.6303 1.3890 1.5818 IR Inten -- 2.2269 0.1927 1.3745 Raman Activ -- 5.1789 39.7664 7.2096 Depolar (P) -- 0.4970 0.6533 0.5768 Depolar (U) -- 0.6640 0.7903 0.7316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.02 -0.02 0.01 0.04 0.00 -0.01 -0.02 2 6 -0.09 0.05 -0.02 0.00 0.01 -0.04 -0.02 0.02 0.04 3 1 0.28 -0.07 0.05 0.47 -0.23 0.10 -0.22 0.12 -0.05 4 1 0.39 -0.12 0.08 -0.31 0.18 -0.08 0.28 -0.14 0.07 5 1 0.54 -0.19 0.09 -0.28 0.17 -0.06 0.23 -0.13 0.06 6 1 0.47 -0.14 0.12 0.45 -0.19 0.12 -0.11 0.12 -0.04 7 6 0.06 -0.03 0.01 0.01 0.00 0.03 0.02 -0.03 -0.01 8 6 -0.04 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.03 -0.01 9 1 -0.06 -0.12 0.02 -0.02 -0.04 -0.03 -0.20 -0.18 0.04 10 1 -0.02 -0.11 0.02 0.00 -0.02 0.00 -0.01 0.00 0.01 11 1 0.10 0.10 -0.01 0.02 0.03 0.02 0.10 0.11 -0.02 12 6 -0.02 -0.05 0.00 -0.02 0.02 0.02 0.03 0.05 0.06 13 6 0.01 0.03 0.02 0.02 -0.03 -0.05 0.00 -0.06 -0.07 14 1 0.19 0.01 -0.10 -0.36 -0.01 0.14 -0.65 0.04 0.25 15 1 0.04 -0.02 -0.09 0.04 -0.04 -0.07 -0.02 0.01 0.01 16 1 -0.08 -0.02 0.07 0.20 -0.03 -0.10 0.32 -0.04 -0.15 25 26 27 A A A Frequencies -- 1478.0328 1515.7774 1614.8062 Red. masses -- 1.2546 1.4321 1.1809 Frc consts -- 1.6148 1.9386 1.8143 IR Inten -- 0.8734 1.3168 1.1931 Raman Activ -- 20.9108 7.0752 26.6682 Depolar (P) -- 0.3481 0.3990 0.7029 Depolar (U) -- 0.5164 0.5704 0.8256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.15 -0.02 0.03 -0.01 -0.02 0.01 2 6 -0.04 0.01 0.00 -0.10 0.01 -0.02 -0.02 0.03 0.01 3 1 -0.04 0.09 0.00 -0.47 0.16 -0.10 -0.01 0.11 0.06 4 1 0.09 0.01 -0.01 -0.54 0.20 -0.10 -0.01 0.09 -0.10 5 1 0.24 -0.11 0.05 0.33 -0.16 0.05 -0.08 -0.17 -0.10 6 1 0.13 -0.04 0.04 0.35 -0.18 0.12 0.06 -0.13 0.14 7 6 -0.05 0.06 -0.02 -0.04 -0.01 0.00 0.05 0.05 0.00 8 6 0.03 -0.10 0.03 0.02 0.02 0.00 -0.01 0.01 0.00 9 1 0.58 0.55 -0.04 -0.13 -0.08 0.00 -0.14 -0.09 0.00 10 1 0.00 -0.01 0.00 0.01 0.13 -0.03 0.03 -0.36 0.08 11 1 -0.26 -0.31 0.03 0.04 0.04 0.00 -0.27 -0.17 0.01 12 6 0.00 0.01 0.02 0.00 -0.01 0.00 0.08 -0.01 -0.04 13 6 0.00 -0.02 -0.02 0.00 0.01 0.00 0.01 -0.01 -0.02 14 1 -0.19 0.01 0.07 0.05 -0.01 -0.01 -0.23 -0.03 0.05 15 1 0.00 0.00 -0.02 0.02 -0.01 -0.05 -0.18 0.30 0.43 16 1 0.12 -0.02 -0.05 0.02 -0.01 0.01 -0.47 -0.04 0.12 28 29 30 A A A Frequencies -- 1617.1763 1645.5360 1656.1379 Red. masses -- 1.1950 1.0710 1.0983 Frc consts -- 1.8413 1.7087 1.7749 IR Inten -- 2.4308 5.3134 5.9468 Raman Activ -- 14.1133 15.8855 1.8166 Depolar (P) -- 0.3472 0.7467 0.5747 Depolar (U) -- 0.5154 0.8550 0.7299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 -0.02 -0.06 0.01 -0.01 -0.03 0.01 2 6 0.02 0.00 -0.01 0.01 0.01 0.00 -0.04 -0.07 0.01 3 1 -0.06 0.13 0.06 0.15 0.56 0.32 0.01 0.15 0.08 4 1 -0.03 0.09 -0.11 0.24 0.39 -0.47 0.03 0.11 -0.13 5 1 0.05 0.00 0.00 -0.04 -0.12 -0.07 0.14 0.56 0.34 6 1 -0.08 0.00 0.01 -0.08 -0.08 0.09 0.29 0.39 -0.46 7 6 0.06 0.07 -0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 8 6 -0.01 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 9 1 -0.21 -0.13 0.00 0.03 0.01 0.00 -0.03 -0.02 0.00 10 1 0.05 -0.54 0.12 -0.03 0.19 -0.04 0.00 -0.05 0.01 11 1 -0.40 -0.26 0.00 0.17 0.11 0.00 -0.04 -0.03 0.00 12 6 -0.06 0.00 0.03 -0.01 0.00 0.00 0.02 -0.01 0.00 13 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.16 0.02 -0.03 0.03 0.00 -0.01 -0.03 0.01 -0.01 15 1 0.13 -0.22 -0.32 0.02 -0.03 -0.04 -0.03 0.06 0.09 16 1 0.35 0.03 -0.08 0.04 0.00 -0.01 -0.10 0.00 0.02 31 32 33 A A A Frequencies -- 1857.4069 1858.3288 3184.2157 Red. masses -- 4.0165 3.8502 1.0606 Frc consts -- 8.1641 7.8339 6.3358 IR Inten -- 12.9503 8.2954 18.3725 Raman Activ -- 14.7661 25.0049 112.0477 Depolar (P) -- 0.2950 0.0752 0.1481 Depolar (U) -- 0.4556 0.1399 0.2579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 -0.03 0.00 -0.02 -0.06 -0.01 2 6 -0.04 0.01 0.02 0.02 0.00 -0.01 0.00 0.01 0.00 3 1 -0.04 -0.04 -0.02 -0.16 -0.06 -0.06 0.14 0.17 -0.44 4 1 -0.06 -0.02 0.03 -0.17 -0.04 0.04 0.08 0.60 0.60 5 1 -0.14 -0.02 -0.03 0.04 0.00 0.00 -0.03 -0.03 0.08 6 1 0.14 0.00 0.00 -0.07 -0.01 0.01 -0.01 -0.08 -0.08 7 6 0.08 0.12 -0.02 0.18 0.29 -0.04 0.00 0.00 0.00 8 6 -0.06 -0.12 0.02 -0.14 -0.28 0.04 0.00 0.00 0.00 9 1 -0.15 -0.03 -0.01 -0.36 -0.07 -0.03 0.03 -0.05 0.01 10 1 -0.11 0.14 -0.04 -0.26 0.34 -0.10 0.01 0.00 0.00 11 1 0.20 0.04 0.02 0.49 0.09 0.04 -0.01 0.01 0.00 12 6 0.29 -0.07 -0.19 -0.12 0.02 0.08 0.00 0.00 0.00 13 6 -0.25 0.09 0.19 0.10 -0.03 -0.08 0.00 0.00 0.00 14 1 -0.35 -0.13 -0.04 0.14 0.05 0.01 0.00 -0.01 -0.01 15 1 -0.10 -0.29 -0.32 0.04 0.12 0.12 0.00 0.00 0.00 16 1 0.46 0.16 0.05 -0.18 -0.07 -0.02 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3200.9844 3212.4133 3251.7065 Red. masses -- 1.0681 1.0893 1.1019 Frc consts -- 6.4478 6.6233 6.8649 IR Inten -- 14.6004 19.8718 20.4036 Raman Activ -- 95.3169 63.3613 19.8227 Depolar (P) -- 0.3495 0.7431 0.6554 Depolar (U) -- 0.5180 0.8526 0.7919 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.02 0.00 -0.08 0.00 0.00 -0.03 2 6 0.02 0.05 -0.04 0.01 0.03 0.01 0.01 -0.03 -0.08 3 1 0.08 0.10 -0.22 -0.24 -0.31 0.69 -0.07 -0.09 0.19 4 1 -0.03 -0.20 -0.19 0.05 0.27 0.24 0.02 0.13 0.12 5 1 -0.25 -0.32 0.74 -0.05 -0.07 0.18 -0.14 -0.20 0.41 6 1 -0.02 -0.25 -0.27 -0.03 -0.30 -0.30 0.05 0.57 0.56 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.03 -0.11 -0.12 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 16 1 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 -0.02 -0.02 37 38 39 A A A Frequencies -- 3303.6339 3303.8369 3316.2999 Red. masses -- 1.0770 1.0732 1.0838 Frc consts -- 6.9256 6.9016 7.0226 IR Inten -- 14.4107 28.0705 5.7063 Raman Activ -- 45.6476 39.4426 126.6507 Depolar (P) -- 0.4942 0.7375 0.1587 Depolar (U) -- 0.6615 0.8489 0.2739 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 3 1 -0.02 -0.02 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 4 1 0.00 -0.01 -0.01 0.00 -0.04 -0.03 0.00 0.02 0.01 5 1 -0.01 -0.02 0.04 0.02 0.02 -0.05 -0.02 -0.02 0.04 6 1 0.01 0.05 0.05 -0.01 -0.07 -0.07 0.00 0.03 0.03 7 6 -0.04 0.05 -0.01 -0.03 0.03 -0.01 0.00 0.00 0.00 8 6 0.02 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 9 1 0.44 -0.57 0.17 0.31 -0.40 0.12 -0.01 0.01 0.00 10 1 -0.30 -0.04 -0.03 -0.21 -0.03 -0.02 0.02 0.00 0.00 11 1 0.08 -0.11 0.03 0.05 -0.08 0.02 -0.01 0.01 0.00 12 6 -0.01 -0.02 -0.03 0.01 0.03 0.04 0.00 -0.04 -0.04 13 6 0.02 0.00 -0.01 -0.03 0.01 0.02 -0.03 0.03 0.04 14 1 0.08 0.28 0.33 -0.11 -0.39 -0.44 0.11 0.39 0.46 15 1 -0.26 -0.10 -0.04 0.38 0.15 0.05 0.37 0.14 0.05 16 1 0.04 0.15 0.17 -0.06 -0.22 -0.26 -0.10 -0.43 -0.50 40 41 42 A A A Frequencies -- 3327.8733 3385.8311 3395.1932 Red. masses -- 1.0730 1.1140 1.1134 Frc consts -- 7.0017 7.5240 7.5620 IR Inten -- 8.1462 22.7435 23.3526 Raman Activ -- 155.1587 70.9170 57.8974 Depolar (P) -- 0.1240 0.5886 0.6626 Depolar (U) -- 0.2206 0.7410 0.7971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 6 1 0.00 0.01 0.01 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 7 6 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 -0.03 -0.06 0.01 0.00 0.00 0.00 -0.09 0.04 -0.02 9 1 0.22 -0.29 0.09 0.00 0.00 0.00 0.07 -0.10 0.03 10 1 0.65 0.08 0.06 -0.01 0.00 0.00 0.64 0.10 0.06 11 1 -0.36 0.52 -0.15 -0.01 0.01 0.00 0.39 -0.60 0.17 12 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.07 0.05 0.04 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.03 -0.11 -0.13 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 -0.72 -0.26 -0.08 -0.01 0.00 0.00 16 1 0.00 0.01 0.01 -0.08 -0.39 -0.46 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 156.298851170.329891242.70400 X 0.99999 0.00381 -0.00286 Y -0.00373 0.99958 0.02884 Z 0.00297 -0.02883 0.99958 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.55416 0.07401 0.06970 Rotational constants (GHZ): 11.54673 1.54208 1.45227 Zero-point vibrational energy 402017.1 (Joules/Mol) 96.08439 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 124.08 141.92 221.44 311.54 498.46 (Kelvin) 675.44 869.61 895.76 1020.07 1248.10 1371.88 1453.12 1528.75 1579.17 1600.19 1607.84 1675.84 1685.02 1765.41 1812.65 1977.75 2067.47 2090.13 2117.54 2126.56 2180.86 2323.34 2326.75 2367.56 2382.81 2672.39 2673.72 4581.37 4605.50 4621.94 4678.47 4753.19 4753.48 4771.41 4788.06 4871.45 4884.92 Zero-point correction= 0.153120 (Hartree/Particle) Thermal correction to Energy= 0.160008 Thermal correction to Enthalpy= 0.160952 Thermal correction to Gibbs Free Energy= 0.122060 Sum of electronic and zero-point Energies= -231.537850 Sum of electronic and thermal Energies= -231.530962 Sum of electronic and thermal Enthalpies= -231.530018 Sum of electronic and thermal Free Energies= -231.568910 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.407 23.348 81.855 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.922 Vibrational 98.629 17.386 15.804 Vibration 1 0.601 1.959 3.744 Vibration 2 0.604 1.950 3.481 Vibration 3 0.619 1.898 2.623 Vibration 4 0.645 1.816 1.988 Vibration 5 0.724 1.582 1.182 Vibration 6 0.827 1.318 0.739 Vibration 7 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.718275D-56 -56.143709 -129.275668 Total V=0 0.193443D+15 14.286552 32.896002 Vib (Bot) 0.143990D-68 -68.841669 -158.513801 Vib (Bot) 1 0.238567D+01 0.377610 0.869479 Vib (Bot) 2 0.208105D+01 0.318284 0.732875 Vib (Bot) 3 0.131598D+01 0.119248 0.274579 Vib (Bot) 4 0.914819D+00 -0.038665 -0.089029 Vib (Bot) 5 0.533770D+00 -0.272646 -0.627790 Vib (Bot) 6 0.359461D+00 -0.444349 -1.023151 Vib (Bot) 7 0.245929D+00 -0.609190 -1.402713 Vib (V=0) 0.387786D+02 1.588593 3.657870 Vib (V=0) 1 0.293750D+01 0.467978 1.077559 Vib (V=0) 2 0.264028D+01 0.421650 0.970884 Vib (V=0) 3 0.190776D+01 0.280524 0.645931 Vib (V=0) 4 0.154254D+01 0.188237 0.433432 Vib (V=0) 5 0.123138D+01 0.090391 0.208132 Vib (V=0) 6 0.111580D+01 0.047587 0.109573 Vib (V=0) 7 0.105721D+01 0.024161 0.055632 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.170672D+06 5.232162 12.047499 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026227 -0.000038361 0.000011131 2 6 0.000023204 0.000060567 -0.000025899 3 1 -0.000000126 0.000008021 -0.000002430 4 1 -0.000004580 0.000000040 -0.000000510 5 1 -0.000001886 -0.000007493 0.000000853 6 1 -0.000003924 -0.000001521 0.000010174 7 6 -0.000016493 0.000014074 -0.000001580 8 6 -0.000000474 -0.000016970 -0.000003190 9 1 0.000005166 -0.000004281 0.000002592 10 1 -0.000001477 -0.000002492 0.000002194 11 1 -0.000013577 0.000012756 0.000000802 12 6 -0.000002538 -0.000059104 -0.000009096 13 6 -0.000003283 -0.000006535 0.000054157 14 1 -0.000000166 0.000018999 -0.000004812 15 1 -0.000005523 0.000015832 -0.000015858 16 1 -0.000000549 0.000006466 -0.000018527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060567 RMS 0.000018534 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026708 RMS 0.000010330 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00206 0.00220 0.00437 0.02427 0.02445 Eigenvalues --- 0.03560 0.03717 0.04487 0.05111 0.05176 Eigenvalues --- 0.05263 0.05266 0.05336 0.09067 0.09562 Eigenvalues --- 0.12447 0.12790 0.12851 0.13762 0.13953 Eigenvalues --- 0.15497 0.16218 0.16699 0.19715 0.20377 Eigenvalues --- 0.22797 0.26195 0.29908 0.32819 0.35840 Eigenvalues --- 0.36263 0.36651 0.37410 0.37757 0.38866 Eigenvalues --- 0.38882 0.39538 0.39808 0.39961 0.40697 Eigenvalues --- 0.73999 0.74275 Angle between quadratic step and forces= 66.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031135 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91734 -0.00003 0.00000 -0.00014 -0.00014 2.91720 R2 2.05331 0.00000 0.00000 0.00001 0.00001 2.05332 R3 2.05549 0.00000 0.00000 0.00001 0.00001 2.05550 R4 2.85934 0.00003 0.00000 0.00008 0.00008 2.85942 R5 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 R6 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 R7 2.85314 -0.00001 0.00000 -0.00005 -0.00005 2.85309 R8 2.48771 0.00002 0.00000 0.00001 0.00001 2.48772 R9 2.03494 -0.00001 0.00000 -0.00002 -0.00002 2.03492 R10 2.02845 0.00000 0.00000 0.00000 0.00000 2.02846 R11 2.02704 -0.00001 0.00000 -0.00003 -0.00003 2.02701 R12 2.48701 -0.00003 0.00000 -0.00004 -0.00004 2.48697 R13 2.03509 0.00001 0.00000 0.00003 0.00003 2.03512 R14 2.02839 -0.00001 0.00000 -0.00002 -0.00002 2.02837 R15 2.03069 0.00001 0.00000 0.00003 0.00003 2.03072 A1 1.89539 0.00000 0.00000 0.00009 0.00009 1.89548 A2 1.90337 0.00000 0.00000 0.00001 0.00001 1.90338 A3 2.00966 0.00002 0.00000 0.00007 0.00007 2.00973 A4 1.85752 0.00000 0.00000 -0.00003 -0.00003 1.85749 A5 1.89899 -0.00001 0.00000 -0.00005 -0.00005 1.89895 A6 1.89304 -0.00001 0.00000 -0.00010 -0.00010 1.89294 A7 1.90263 0.00000 0.00000 0.00000 0.00000 1.90263 A8 1.91308 0.00000 0.00000 0.00005 0.00005 1.91313 A9 1.93497 0.00001 0.00000 0.00006 0.00006 1.93503 A10 1.88379 0.00000 0.00000 -0.00013 -0.00013 1.88367 A11 1.91084 -0.00001 0.00000 -0.00004 -0.00004 1.91080 A12 1.91773 0.00000 0.00000 0.00005 0.00005 1.91778 A13 2.21318 0.00002 0.00000 0.00008 0.00008 2.21326 A14 1.99517 -0.00002 0.00000 -0.00008 -0.00008 1.99509 A15 2.07483 -0.00001 0.00000 0.00000 0.00000 2.07483 A16 2.11527 0.00000 0.00000 -0.00001 -0.00001 2.11525 A17 2.14349 0.00001 0.00000 0.00007 0.00007 2.14356 A18 2.02443 -0.00001 0.00000 -0.00005 -0.00005 2.02437 A19 2.17744 0.00002 0.00000 0.00012 0.00012 2.17756 A20 2.01654 -0.00001 0.00000 -0.00010 -0.00010 2.01644 A21 2.08911 -0.00001 0.00000 -0.00002 -0.00002 2.08908 A22 2.12675 0.00000 0.00000 0.00000 0.00000 2.12674 A23 2.12614 0.00000 0.00000 0.00002 0.00002 2.12615 A24 2.03030 0.00000 0.00000 -0.00001 -0.00001 2.03029 D1 3.14134 0.00000 0.00000 -0.00005 -0.00005 3.14129 D2 -1.08344 0.00000 0.00000 -0.00018 -0.00018 -1.08362 D3 1.03667 0.00000 0.00000 -0.00004 -0.00004 1.03663 D4 1.12393 0.00000 0.00000 -0.00007 -0.00007 1.12386 D5 -3.10086 0.00000 0.00000 -0.00019 -0.00019 -3.10105 D6 -0.98075 0.00000 0.00000 -0.00006 -0.00006 -0.98081 D7 -1.00814 0.00000 0.00000 0.00000 0.00000 -1.00813 D8 1.05026 0.00000 0.00000 -0.00012 -0.00012 1.05014 D9 -3.11281 0.00000 0.00000 0.00001 0.00001 -3.11280 D10 -0.00451 0.00000 0.00000 0.00052 0.00052 -0.00399 D11 3.13917 0.00000 0.00000 0.00048 0.00048 3.13965 D12 2.12726 0.00001 0.00000 0.00065 0.00065 2.12791 D13 -1.01225 0.00001 0.00000 0.00061 0.00061 -1.01164 D14 -2.14213 0.00000 0.00000 0.00054 0.00054 -2.14159 D15 1.00155 0.00000 0.00000 0.00050 0.00050 1.00205 D16 -1.99799 0.00000 0.00000 -0.00024 -0.00024 -1.99823 D17 1.12832 -0.00001 0.00000 -0.00065 -0.00065 1.12767 D18 2.18540 0.00000 0.00000 -0.00026 -0.00026 2.18515 D19 -0.97148 -0.00001 0.00000 -0.00066 -0.00066 -0.97214 D20 0.11939 0.00001 0.00000 -0.00010 -0.00010 0.11928 D21 -3.03749 0.00000 0.00000 -0.00051 -0.00051 -3.03801 D22 -3.14020 0.00000 0.00000 -0.00006 -0.00006 -3.14026 D23 0.00088 0.00000 0.00000 0.00006 0.00006 0.00093 D24 -0.00078 0.00000 0.00000 -0.00002 -0.00002 -0.00080 D25 3.14030 0.00001 0.00000 0.00010 0.00010 3.14039 D26 3.12870 -0.00003 0.00000 -0.00053 -0.00053 3.12817 D27 -0.01614 0.00001 0.00000 0.00006 0.00006 -0.01608 D28 0.00299 -0.00001 0.00000 -0.00011 -0.00011 0.00288 D29 3.14133 0.00002 0.00000 0.00048 0.00048 -3.14137 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000994 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-3.346019D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5438 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5131 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0859 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0838 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5098 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3164 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0727 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5979 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0553 -DE/DX = 0.0 ! ! A3 A(2,1,7) 115.1449 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.428 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.8044 -DE/DX = 0.0 ! ! A6 A(4,1,7) 108.4632 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.0125 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.6112 -DE/DX = 0.0 ! ! A9 A(1,2,12) 110.8657 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.9335 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.4831 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.8779 -DE/DX = 0.0 ! ! A13 A(1,7,8) 126.8059 -DE/DX = 0.0 ! ! A14 A(1,7,9) 114.3151 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.879 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.1959 -DE/DX = 0.0 ! ! A17 A(7,8,11) 122.813 -DE/DX = 0.0 ! ! A18 A(10,8,11) 115.9911 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.7582 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.5392 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6969 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8536 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8186 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3276 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.9858 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -62.0768 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 59.3968 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 64.3964 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -177.6662 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -56.1926 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -57.7619 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 60.1755 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -178.3509 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -0.2585 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 179.8611 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 121.8828 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -57.9976 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -122.7348 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 57.3848 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -114.4762 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 64.6477 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 125.2143 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -55.6617 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 6.8405 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -174.0355 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.9201 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 0.0502 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.0446 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.9257 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.2613 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.9247 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1713 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -180.0148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP65|Freq|RHF|3-21G|C6H10|ALN09|06-Dec-201 3|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||r eact_anti2||0,1|C,-3.0957777217,1.5903133722,-0.2765434571|C,-2.595402 8821,0.2121011006,0.2066186104|H,-2.6080121142,1.8253054106,-1.2186064 814|H,-2.77858641,2.3518057962,0.4324384622|H,-3.0787834585,-0.0294519 227,1.1484905533|H,-2.8711941693,-0.5483871057,-0.514710102|C,-4.59336 64007,1.7019027616,-0.4615656505|C,-5.4857996925,0.7556574001,-0.25860 98207|H,-4.9279050788,2.6691202378,-0.7964749745|H,-6.5318664747,0.934 0567123,-0.420261849|H,-5.222817691,-0.2298349005,0.0734366388|C,-1.09 76353068,0.2201841257,0.3968064416|C,-0.247122342,-0.4886812934,-0.314 6536223|H,-0.731295448,0.8744249945,1.1698046421|H,0.8118534083,-0.438 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 13:47:51 2013.