Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5864. 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 23-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.69763 -0.11636 -0.00609 H -0.34098 -1.12517 -0.00609 H -1.76763 -0.11635 -0.00609 C -0.18429 0.6096 1.25132 H -0.54079 1.61846 1.25122 H -0.54112 0.10531 2.12497 C -0.18429 0.6096 -1.26349 H 0.63374 1.29505 -1.18678 C 1.35571 0.60933 1.25146 H 1.88894 0.5376 0.32657 C -0.76507 0.38327 -2.46684 H -0.46428 0.94752 -3.32477 H -1.52701 -0.36224 -2.55933 C 2.03786 0.69965 2.41897 H 1.51023 0.75775 3.34802 H 3.10775 0.71289 2.4117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4713 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4713 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,11) 119.8865 estimate D2E/DX2 ! ! A16 A(4,9,10) 119.8865 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.2269 estimate D2E/DX2 ! ! A18 A(10,9,14) 119.8865 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(7,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(9,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0111 estimate D2E/DX2 ! ! D3 D(2,1,4,9) 59.9889 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0111 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 59.9889 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 179.9889 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 59.9889 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 179.9889 estimate D2E/DX2 ! ! D9 D(7,1,4,9) -60.0111 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -102.9401 estimate D2E/DX2 ! ! D11 D(2,1,7,11) 77.0599 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 137.0599 estimate D2E/DX2 ! ! D13 D(3,1,7,11) -42.9401 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 17.0599 estimate D2E/DX2 ! ! D15 D(4,1,7,11) -162.9401 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 25.5745 estimate D2E/DX2 ! ! D17 D(1,4,9,14) -154.4255 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -94.4255 estimate D2E/DX2 ! ! D19 D(5,4,9,14) 85.5745 estimate D2E/DX2 ! ! D20 D(6,4,9,10) 145.5745 estimate D2E/DX2 ! ! D21 D(6,4,9,14) -34.4255 estimate D2E/DX2 ! ! D22 D(1,7,11,12) 174.8305 estimate D2E/DX2 ! ! D23 D(1,7,11,13) -5.1695 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -5.1695 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 174.8305 estimate D2E/DX2 ! ! D26 D(4,9,14,15) 0.8622 estimate D2E/DX2 ! ! D27 D(4,9,14,16) -179.1378 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -179.1378 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.8622 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697635 -0.116359 -0.006088 2 1 0 -0.340980 -1.125169 -0.006088 3 1 0 -1.767635 -0.116346 -0.006088 4 6 0 -0.184292 0.609598 1.251317 5 1 0 -0.540787 1.618464 1.251220 6 1 0 -0.541125 0.105312 2.124968 7 6 0 -0.184292 0.609598 -1.263493 8 1 0 0.633738 1.295047 -1.186776 9 6 0 1.355708 0.609335 1.251457 10 1 0 1.888943 0.537600 0.326572 11 6 0 -0.765065 0.383269 -2.466840 12 1 0 -0.464284 0.947521 -3.324774 13 1 0 -1.527012 -0.362240 -2.559328 14 6 0 2.037860 0.699647 2.418967 15 1 0 1.510233 0.757750 3.348017 16 1 0 3.107753 0.712895 2.411701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468915 1.070000 0.000000 6 H 2.148263 2.468915 2.468777 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514810 2.732888 8 H 2.271265 2.863834 3.025334 2.661450 2.725424 9 C 2.514809 2.732887 3.444314 1.540000 2.148263 10 H 2.688626 2.801432 3.729460 2.271265 2.815463 11 C 2.511867 2.917282 2.703713 3.770042 3.924280 12 H 3.492846 3.914706 3.720781 4.597086 4.625552 13 H 2.695804 2.916808 2.576315 4.155524 4.406371 14 C 3.745622 3.856128 4.585687 2.511867 2.976119 15 H 4.109594 4.268770 4.770585 2.699911 3.056808 16 H 4.584140 4.595426 5.504793 3.492095 3.934288 6 7 8 9 10 6 H 0.000000 7 C 3.444315 0.000000 8 H 3.709909 1.070000 0.000000 9 C 2.148263 2.948996 2.633709 0.000000 10 H 3.053905 2.613770 2.107009 1.070000 0.000000 11 C 4.605661 1.355200 2.103938 4.286551 3.856259 12 H 5.514972 2.107479 2.428469 4.936460 4.363260 13 H 4.809700 2.103938 3.049482 4.876076 4.561456 14 C 2.662861 4.301928 3.915028 1.355200 2.103938 15 H 2.475801 4.915220 4.649869 2.107479 3.053035 16 H 3.710213 4.935107 4.405529 2.103938 2.421568 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 5.641595 6.269986 6.214446 0.000000 15 H 6.255381 6.961385 6.736169 1.070000 0.000000 16 H 6.237591 6.761778 6.880995 1.070000 1.852234 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 0.690149 0.833877 -0.310344 2 1 0 0.584869 0.817792 -1.375031 3 1 0 1.217937 1.717361 -0.017434 4 6 0 -0.704142 0.828335 0.343507 5 1 0 -0.598860 0.844225 1.408196 6 1 0 -1.250324 1.691984 0.026181 7 6 0 1.476345 -0.408987 0.146585 8 1 0 0.958325 -1.235844 0.585748 9 6 0 -1.463867 -0.443085 -0.078288 10 1 0 -0.919937 -1.318632 -0.365442 11 6 0 2.822039 -0.459053 -0.005626 12 1 0 3.378042 -1.285237 0.385758 13 1 0 3.330275 0.330310 -0.518949 14 6 0 -2.818969 -0.456823 -0.087022 15 1 0 -3.368321 0.419904 0.185856 16 1 0 -3.341333 -1.347453 -0.367759 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4711646 1.6128203 1.4619975 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 214.9908125978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4722583. 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) = -231.676832806 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0023 ********************************************************************** 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 -- -11.17742 -11.17734 -11.16609 -11.16550 -11.16014 Alpha occ. eigenvalues -- -11.15992 -1.09622 -1.03876 -0.97298 -0.85537 Alpha occ. eigenvalues -- -0.78228 -0.74565 -0.64301 -0.63499 -0.61149 Alpha occ. eigenvalues -- -0.59104 -0.54703 -0.53647 -0.50964 -0.46862 Alpha occ. eigenvalues -- -0.46811 -0.35329 -0.35158 Alpha virt. eigenvalues -- 0.17236 0.17790 0.28788 0.29947 0.30488 Alpha virt. eigenvalues -- 0.31541 0.32816 0.35076 0.36499 0.37873 Alpha virt. eigenvalues -- 0.39277 0.40558 0.45671 0.48066 0.53542 Alpha virt. eigenvalues -- 0.54332 0.57862 0.85054 0.93503 0.93644 Alpha virt. eigenvalues -- 0.97671 1.00113 1.01115 1.02421 1.03984 Alpha virt. eigenvalues -- 1.06200 1.09854 1.10215 1.11255 1.12870 Alpha virt. eigenvalues -- 1.18984 1.20031 1.30513 1.32698 1.35447 Alpha virt. eigenvalues -- 1.36375 1.37415 1.39440 1.43852 1.44147 Alpha virt. eigenvalues -- 1.44323 1.53170 1.59402 1.63818 1.65093 Alpha virt. eigenvalues -- 1.74812 1.76498 2.02390 2.02863 2.23164 Alpha virt. eigenvalues -- 2.56436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.450259 0.381869 0.394247 0.251287 -0.046200 -0.039027 2 H 0.381869 0.492546 -0.021628 -0.043681 0.003363 -0.001343 3 H 0.394247 -0.021628 0.478949 -0.039283 -0.001329 -0.001558 4 C 0.251287 -0.043681 -0.039283 5.440709 0.383740 0.394907 5 H -0.046200 0.003363 -0.001329 0.383740 0.494638 -0.021526 6 H -0.039027 -0.001343 -0.001558 0.394907 -0.021526 0.479475 7 C 0.265935 -0.047888 -0.044600 -0.085679 -0.000799 0.003813 8 H -0.032015 0.001552 0.001430 -0.004647 0.000847 0.000060 9 C -0.088439 -0.000754 0.003863 0.269357 -0.048096 -0.045109 10 H -0.004205 0.000587 0.000045 -0.031441 0.001226 0.001496 11 C -0.083533 -0.001213 -0.001724 0.002875 0.000097 -0.000050 12 H 0.002519 -0.000050 0.000035 -0.000073 -0.000002 0.000000 13 H -0.001238 0.000552 0.000980 0.000007 0.000005 0.000000 14 C 0.002757 0.000152 -0.000050 -0.082075 -0.001485 -0.000562 15 H 0.000013 0.000006 0.000000 -0.001251 0.000302 0.001394 16 H -0.000075 -0.000003 0.000000 0.002572 -0.000058 0.000054 7 8 9 10 11 12 1 C 0.265935 -0.032015 -0.088439 -0.004205 -0.083533 0.002519 2 H -0.047888 0.001552 -0.000754 0.000587 -0.001213 -0.000050 3 H -0.044600 0.001430 0.003863 0.000045 -0.001724 0.000035 4 C -0.085679 -0.004647 0.269357 -0.031441 0.002875 -0.000073 5 H -0.000799 0.000847 -0.048096 0.001226 0.000097 -0.000002 6 H 0.003813 0.000060 -0.045109 0.001496 -0.000050 0.000000 7 C 5.310349 0.398948 -0.005496 0.000558 0.543101 -0.050876 8 H 0.398948 0.442753 0.000199 0.000924 -0.038637 -0.001265 9 C -0.005496 0.000199 5.309038 0.398317 0.000108 0.000001 10 H 0.000558 0.000924 0.398317 0.439768 0.000127 0.000001 11 C 0.543101 -0.038637 0.000108 0.000127 5.208963 0.394579 12 H -0.050876 -0.001265 0.000001 0.000001 0.394579 0.463530 13 H -0.055002 0.001979 -0.000003 -0.000001 0.400332 -0.019081 14 C 0.000130 0.000087 0.542656 -0.038171 0.000000 0.000000 15 H -0.000003 0.000000 -0.054044 0.001924 0.000000 0.000000 16 H 0.000002 0.000000 -0.051810 -0.001190 0.000000 0.000000 13 14 15 16 1 C -0.001238 0.002757 0.000013 -0.000075 2 H 0.000552 0.000152 0.000006 -0.000003 3 H 0.000980 -0.000050 0.000000 0.000000 4 C 0.000007 -0.082075 -0.001251 0.002572 5 H 0.000005 -0.001485 0.000302 -0.000058 6 H 0.000000 -0.000562 0.001394 0.000054 7 C -0.055002 0.000130 -0.000003 0.000002 8 H 0.001979 0.000087 0.000000 0.000000 9 C -0.000003 0.542656 -0.054044 -0.051810 10 H -0.000001 -0.038171 0.001924 -0.001190 11 C 0.400332 0.000000 0.000000 0.000000 12 H -0.019081 0.000000 0.000000 0.000000 13 H 0.463972 0.000000 0.000000 0.000000 14 C 0.000000 5.206336 0.400180 0.394706 15 H 0.000000 0.400180 0.463024 -0.018999 16 H 0.000000 0.394706 -0.018999 0.464623 Mulliken charges: 1 1 C -0.454155 2 H 0.235933 3 H 0.230622 4 C -0.457324 5 H 0.235277 6 H 0.227976 7 C -0.232494 8 H 0.227787 9 C -0.229785 10 H 0.230036 11 C -0.425024 12 H 0.210682 13 H 0.207497 14 C -0.424660 15 H 0.207454 16 H 0.210178 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012400 4 C 0.005930 7 C -0.004707 9 C 0.000251 11 C -0.006846 14 C -0.007028 Electronic spatial extent (au): = 841.9164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.2878 Z= 0.0099 Tot= 0.2879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5597 YY= -36.9549 ZZ= -41.5385 XY= -0.1651 XZ= -0.3801 YZ= -0.3628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4580 YY= 2.0628 ZZ= -2.5208 XY= -0.1651 XZ= -0.3801 YZ= -0.3628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2711 YYY= -0.3327 ZZZ= 0.1735 XYY= -0.8348 XXY= 0.4716 XXZ= -1.4244 XZZ= 1.0709 YZZ= 1.5843 YYZ= 0.3142 XYZ= -4.7604 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -885.2156 YYYY= -160.2333 ZZZZ= -69.8710 XXXY= -3.5247 XXXZ= -4.4874 YYYX= 1.1364 YYYZ= -0.5830 ZZZX= -3.2459 ZZZY= -0.5140 XXYY= -169.9227 XXZZ= -184.6257 YYZZ= -40.6282 XXYZ= -2.4226 YYXZ= 6.0254 ZZXY= -0.2657 N-N= 2.149908125978D+02 E-N=-9.680449570540D+02 KE= 2.311355481655D+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 0.016825855 0.021976380 -0.005480338 2 1 0.002445454 -0.010541894 0.001309229 3 1 -0.009216776 -0.002180618 -0.002411972 4 6 0.021793712 -0.011695298 -0.017067023 5 1 -0.004660660 0.009848118 0.000278918 6 1 -0.002389085 -0.001502245 0.009608787 7 6 -0.038485283 -0.022279655 -0.042237005 8 1 -0.002170815 0.003747806 0.002361327 9 6 0.009243394 0.004530072 0.060727245 10 1 -0.000924680 0.000119303 -0.001452149 11 6 0.027630879 0.013859890 0.044673830 12 1 0.000082106 -0.004078084 -0.005206507 13 1 -0.004997324 0.002007128 -0.004162309 14 6 -0.020182458 -0.004389864 -0.050333806 15 1 0.002798665 0.000574386 0.004076845 16 1 0.002207014 0.000004574 0.005314929 ------------------------------------------------------------------- Cartesian Forces: Max 0.060727245 RMS 0.018128292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043165042 RMS 0.009505911 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.93485369D-02 EMin= 2.36824062D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12633408 RMS(Int)= 0.00332561 Iteration 2 RMS(Cart)= 0.00612788 RMS(Int)= 0.00052271 Iteration 3 RMS(Cart)= 0.00001055 RMS(Int)= 0.00052269 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01075 0.00000 0.02746 0.02746 2.04947 R2 2.02201 0.00922 0.00000 0.02353 0.02353 2.04554 R3 2.91018 0.01055 0.00000 0.03465 0.03465 2.94483 R4 2.91018 -0.00543 0.00000 -0.01782 -0.01782 2.89236 R5 2.02201 0.01084 0.00000 0.02767 0.02767 2.04968 R6 2.02201 0.00935 0.00000 0.02387 0.02387 2.04588 R7 2.91018 -0.00686 0.00000 -0.02251 -0.02251 2.88766 R8 2.02201 0.00091 0.00000 0.00232 0.00232 2.02433 R9 2.56096 -0.04305 0.00000 -0.07707 -0.07707 2.48389 R10 2.02201 0.00079 0.00000 0.00201 0.00201 2.02401 R11 2.56096 -0.04317 0.00000 -0.07727 -0.07727 2.48369 R12 2.02201 0.00205 0.00000 0.00523 0.00523 2.02723 R13 2.02201 0.00252 0.00000 0.00643 0.00643 2.02844 R14 2.02201 0.00219 0.00000 0.00559 0.00559 2.02760 R15 2.02201 0.00217 0.00000 0.00554 0.00554 2.02755 A1 1.91063 0.00138 0.00000 -0.02233 -0.02274 1.88789 A2 1.91063 -0.00631 0.00000 -0.01756 -0.01933 1.89131 A3 1.91063 -0.00208 0.00000 0.01491 0.01384 1.92447 A4 1.91063 -0.00233 0.00000 -0.00646 -0.00552 1.90512 A5 1.91063 -0.00930 0.00000 -0.05495 -0.05487 1.85576 A6 1.91063 0.01863 0.00000 0.08640 0.08584 1.99647 A7 1.91063 -0.00587 0.00000 -0.01468 -0.01625 1.89439 A8 1.91063 -0.00250 0.00000 -0.00651 -0.00560 1.90504 A9 1.91063 0.01874 0.00000 0.08688 0.08634 1.99697 A10 1.91063 0.00135 0.00000 -0.02266 -0.02314 1.88750 A11 1.91063 -0.00266 0.00000 0.00976 0.00859 1.91922 A12 1.91063 -0.00906 0.00000 -0.05278 -0.05281 1.85782 A13 2.09241 -0.00798 0.00000 -0.03552 -0.03554 2.05688 A14 2.09836 0.01284 0.00000 0.05364 0.05363 2.15198 A15 2.09241 -0.00486 0.00000 -0.01812 -0.01813 2.07428 A16 2.09241 -0.00795 0.00000 -0.03534 -0.03536 2.05706 A17 2.09836 0.01282 0.00000 0.05356 0.05355 2.15190 A18 2.09241 -0.00487 0.00000 -0.01822 -0.01824 2.07418 A19 2.09836 0.00331 0.00000 0.01846 0.01846 2.11682 A20 2.09241 0.00330 0.00000 0.01838 0.01838 2.11079 A21 2.09241 -0.00661 0.00000 -0.03684 -0.03684 2.05557 A22 2.09836 0.00243 0.00000 0.01357 0.01357 2.11192 A23 2.09241 0.00416 0.00000 0.02318 0.02318 2.11559 A24 2.09241 -0.00659 0.00000 -0.03675 -0.03675 2.05567 D1 3.14140 0.00383 0.00000 -0.01343 -0.01347 3.12793 D2 -1.04739 0.00036 0.00000 -0.05417 -0.05435 -1.10174 D3 1.04700 -0.00079 0.00000 -0.06959 -0.06954 0.97746 D4 -1.04739 0.00023 0.00000 -0.05549 -0.05557 -1.10296 D5 1.04700 -0.00324 0.00000 -0.09623 -0.09645 0.95055 D6 3.14140 -0.00439 0.00000 -0.11165 -0.11164 3.02976 D7 1.04700 -0.00117 0.00000 -0.07384 -0.07367 0.97334 D8 3.14140 -0.00465 0.00000 -0.11458 -0.11454 3.02685 D9 -1.04739 -0.00579 0.00000 -0.13000 -0.12974 -1.17713 D10 -1.79664 -0.00283 0.00000 -0.04057 -0.04110 -1.83774 D11 1.34495 -0.00250 0.00000 -0.03023 -0.03080 1.31415 D12 2.39215 0.00245 0.00000 0.01130 0.01069 2.40284 D13 -0.74945 0.00278 0.00000 0.02164 0.02099 -0.72845 D14 0.29775 -0.00041 0.00000 -0.00004 0.00116 0.29891 D15 -2.84384 -0.00009 0.00000 0.01030 0.01146 -2.83238 D16 0.44636 -0.00001 0.00000 0.01468 0.01575 0.46211 D17 -2.69523 0.00033 0.00000 0.02558 0.02661 -2.66862 D18 -1.64804 -0.00266 0.00000 -0.02652 -0.02688 -1.67491 D19 1.49356 -0.00232 0.00000 -0.01561 -0.01601 1.47755 D20 2.54075 0.00286 0.00000 0.02758 0.02693 2.56769 D21 -0.60084 0.00320 0.00000 0.03849 0.03780 -0.56304 D22 3.05137 0.00328 0.00000 0.06931 0.06928 3.12065 D23 -0.09023 0.00334 0.00000 0.07075 0.07072 -0.01951 D24 -0.09023 0.00360 0.00000 0.07965 0.07968 -0.01054 D25 3.05137 0.00367 0.00000 0.08109 0.08112 3.13249 D26 0.01505 -0.00039 0.00000 -0.01024 -0.01027 0.00478 D27 -3.12654 -0.00052 0.00000 -0.01294 -0.01297 -3.13951 D28 -3.12654 -0.00005 0.00000 0.00067 0.00070 -3.12585 D29 0.01505 -0.00017 0.00000 -0.00203 -0.00200 0.01305 Item Value Threshold Converged? Maximum Force 0.043165 0.000450 NO RMS Force 0.009506 0.000300 NO Maximum Displacement 0.353571 0.001800 NO RMS Displacement 0.122501 0.001200 NO Predicted change in Energy=-1.114834D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625152 -0.090736 -0.062431 2 1 0 -0.248911 -1.107914 -0.062191 3 1 0 -1.706325 -0.130772 -0.028282 4 6 0 -0.099410 0.627494 1.216689 5 1 0 -0.462672 1.649490 1.212316 6 1 0 -0.498905 0.131408 2.092131 7 6 0 -0.261705 0.608597 -1.374485 8 1 0 0.525727 1.334567 -1.353199 9 6 0 1.421073 0.614891 1.368412 10 1 0 2.012319 0.541701 0.478330 11 6 0 -0.873368 0.369640 -2.513108 12 1 0 -0.604695 0.892773 -3.410312 13 1 0 -1.661217 -0.356805 -2.574504 14 6 0 2.030661 0.677152 2.531142 15 1 0 1.472292 0.736637 3.445433 16 1 0 3.101418 0.667797 2.598803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084530 0.000000 3 H 1.082453 1.754996 0.000000 4 C 1.558336 2.160909 2.169585 0.000000 5 H 2.163277 3.045215 2.501017 1.084644 0.000000 6 H 2.169660 2.497902 2.454129 1.082634 1.754981 7 C 1.530570 2.160714 2.108520 2.596320 2.795600 8 H 2.241002 2.869229 2.980718 2.737713 2.767304 9 C 2.594659 2.793480 3.505337 1.528086 2.154822 10 H 2.765620 2.850711 3.812767 2.238735 2.809183 11 C 2.505868 2.929181 2.668069 3.817969 3.960489 12 H 3.489414 3.916534 3.701264 4.662062 4.686307 13 H 2.730335 2.978336 2.556633 4.216780 4.449913 14 C 3.790728 3.886938 4.600920 2.503489 2.983531 15 H 4.170004 4.320687 4.787766 2.729369 3.092604 16 H 4.641644 4.632359 5.536577 3.486712 3.948266 6 7 8 9 10 6 H 0.000000 7 C 3.507334 0.000000 8 H 3.790482 1.071230 0.000000 9 C 2.108041 3.217959 2.954106 0.000000 10 H 3.013128 2.934038 2.488592 1.071063 0.000000 11 C 4.626576 1.314418 2.057654 4.515618 4.159987 12 H 5.555874 2.083984 2.388461 5.197803 4.700377 13 H 4.833921 2.081029 3.022424 5.098165 4.860244 14 C 2.624743 4.529190 4.217241 1.314312 2.057358 15 H 2.466444 5.123939 4.927512 2.081217 3.022140 16 H 3.675154 5.205873 4.764146 2.083320 2.387141 11 12 13 14 15 11 C 0.000000 12 H 1.072766 0.000000 13 H 1.073405 1.837460 0.000000 14 C 5.828586 6.503266 6.384877 0.000000 15 H 6.414127 7.165158 6.874164 1.072960 0.000000 16 H 6.482241 7.063663 7.106026 1.072933 1.837274 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 0.700066 0.744998 -0.309024 2 1 0 0.578563 0.723541 -1.386513 3 1 0 1.209119 1.663069 -0.044986 4 6 0 -0.714467 0.738407 0.344781 5 1 0 -0.596127 0.745783 1.422925 6 1 0 -1.242752 1.638645 0.057409 7 6 0 1.611318 -0.398039 0.144551 8 1 0 1.155896 -1.241332 0.623073 9 6 0 -1.598934 -0.434866 -0.074975 10 1 0 -1.116524 -1.338897 -0.386719 11 6 0 2.916030 -0.387326 -0.014534 12 1 0 3.526290 -1.198255 0.333033 13 1 0 3.406426 0.436703 -0.496909 14 6 0 -2.912160 -0.381959 -0.082283 15 1 0 -3.430957 0.510809 0.209366 16 1 0 -3.501052 -1.227355 -0.381777 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9387709 1.4843558 1.3781678 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 213.3621696265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003531 -0.002350 0.000268 Ang= -0.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722416. 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) = -231.685226561 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.005390590 0.005410582 0.000063098 2 1 0.000204311 -0.000578624 -0.001381811 3 1 -0.001112240 -0.002978457 0.004444793 4 6 0.004261645 -0.002255157 -0.005348001 5 1 0.000417992 0.001117726 0.000250601 6 1 -0.005246509 0.001015946 -0.000348108 7 6 0.000379945 -0.002832786 0.006598367 8 1 0.002999653 0.002004260 0.002632591 9 6 -0.006846552 -0.000932401 -0.002822657 10 1 -0.000146520 0.001060970 -0.004719544 11 6 0.000502174 0.000547698 0.000932521 12 1 -0.000887687 -0.001777505 -0.001397090 13 1 -0.001837298 0.000397897 -0.002929660 14 6 0.000204843 -0.000669678 -0.001099049 15 1 0.001862410 0.000104461 0.002816630 16 1 -0.000146758 0.000365068 0.002307319 ------------------------------------------------------------------- Cartesian Forces: Max 0.006846552 RMS 0.002743613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009348484 RMS 0.002917047 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= -8.39D-03 DEPred=-1.11D-02 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 5.0454D-01 1.1658D+00 Trust test= 7.53D-01 RLast= 3.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00260 0.01226 0.01229 Eigenvalues --- 0.02678 0.02681 0.02681 0.02699 0.03795 Eigenvalues --- 0.03970 0.05282 0.05304 0.09470 0.09567 Eigenvalues --- 0.12937 0.13313 0.14874 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16043 0.20889 0.22000 Eigenvalues --- 0.22037 0.24969 0.28021 0.28519 0.30484 Eigenvalues --- 0.36355 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37679 Eigenvalues --- 0.53927 0.55993 RFO step: Lambda=-2.73878570D-03 EMin= 2.35906316D-03 Quartic linear search produced a step of -0.09596. Iteration 1 RMS(Cart)= 0.06170946 RMS(Int)= 0.00155628 Iteration 2 RMS(Cart)= 0.00184905 RMS(Int)= 0.00005047 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00005045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04947 0.00061 -0.00263 0.00709 0.00446 2.05393 R2 2.04554 0.00136 -0.00226 0.00808 0.00582 2.05136 R3 2.94483 -0.00935 -0.00332 -0.02202 -0.02534 2.91949 R4 2.89236 -0.00549 0.00171 -0.02075 -0.01904 2.87332 R5 2.04968 0.00091 -0.00266 0.00785 0.00520 2.05488 R6 2.04588 0.00119 -0.00229 0.00774 0.00545 2.05133 R7 2.88766 -0.00540 0.00216 -0.02143 -0.01927 2.86839 R8 2.02433 0.00362 -0.00022 0.00912 0.00890 2.03323 R9 2.48389 0.00413 0.00740 -0.00895 -0.00156 2.48233 R10 2.02401 0.00377 -0.00019 0.00943 0.00923 2.03325 R11 2.48369 0.00444 0.00741 -0.00847 -0.00106 2.48263 R12 2.02723 0.00008 -0.00050 0.00126 0.00076 2.02799 R13 2.02844 0.00125 -0.00062 0.00430 0.00368 2.03212 R14 2.02760 0.00144 -0.00054 0.00458 0.00405 2.03165 R15 2.02755 0.00000 -0.00053 0.00113 0.00059 2.02814 A1 1.88789 -0.00171 0.00218 -0.01234 -0.01014 1.87776 A2 1.89131 0.00373 0.00185 0.00476 0.00663 1.89793 A3 1.92447 0.00044 -0.00133 -0.00666 -0.00797 1.91650 A4 1.90512 -0.00106 0.00053 -0.00955 -0.00895 1.89617 A5 1.85576 0.00636 0.00527 0.03636 0.04167 1.89743 A6 1.99647 -0.00762 -0.00824 -0.01275 -0.02095 1.97553 A7 1.89439 0.00340 0.00156 0.00251 0.00407 1.89845 A8 1.90504 -0.00069 0.00054 -0.00753 -0.00689 1.89815 A9 1.99697 -0.00805 -0.00828 -0.01434 -0.02258 1.97439 A10 1.88750 -0.00178 0.00222 -0.01275 -0.01054 1.87695 A11 1.91922 0.00099 -0.00082 -0.00429 -0.00514 1.91409 A12 1.85782 0.00631 0.00507 0.03638 0.04149 1.89931 A13 2.05688 -0.00387 0.00341 -0.02680 -0.02342 2.03346 A14 2.15198 0.00246 -0.00515 0.02095 0.01578 2.16777 A15 2.07428 0.00142 0.00174 0.00596 0.00767 2.08196 A16 2.05706 -0.00401 0.00339 -0.02739 -0.02406 2.03299 A17 2.15190 0.00255 -0.00514 0.02133 0.01612 2.16802 A18 2.07418 0.00146 0.00175 0.00626 0.00794 2.08211 A19 2.11682 0.00090 -0.00177 0.00877 0.00699 2.12381 A20 2.11079 0.00272 -0.00176 0.01877 0.01700 2.12780 A21 2.05557 -0.00362 0.00354 -0.02753 -0.02399 2.03158 A22 2.11192 0.00256 -0.00130 0.01690 0.01559 2.12752 A23 2.11559 0.00108 -0.00222 0.01074 0.00852 2.12411 A24 2.05567 -0.00364 0.00353 -0.02763 -0.02411 2.03156 D1 3.12793 -0.00100 0.00129 -0.04523 -0.04393 3.08400 D2 -1.10174 -0.00159 0.00521 -0.06329 -0.05808 -1.15982 D3 0.97746 0.00074 0.00667 -0.03155 -0.02488 0.95258 D4 -1.10296 -0.00153 0.00533 -0.06261 -0.05728 -1.16024 D5 0.95055 -0.00211 0.00926 -0.08068 -0.07143 0.87912 D6 3.02976 0.00022 0.01071 -0.04894 -0.03823 2.99152 D7 0.97334 0.00090 0.00707 -0.03130 -0.02422 0.94912 D8 3.02685 0.00031 0.01099 -0.04937 -0.03837 2.98848 D9 -1.17713 0.00264 0.01245 -0.01763 -0.00518 -1.18231 D10 -1.83774 0.00118 0.00394 0.07201 0.07591 -1.76184 D11 1.31415 0.00093 0.00296 0.05992 0.06291 1.37706 D12 2.40284 -0.00061 -0.00103 0.06958 0.06848 2.47131 D13 -0.72845 -0.00086 -0.00201 0.05748 0.05549 -0.67297 D14 0.29891 0.00090 -0.00011 0.06389 0.06376 0.36267 D15 -2.83238 0.00064 -0.00110 0.05179 0.05077 -2.78162 D16 0.46211 0.00104 -0.00151 0.10816 0.10660 0.56871 D17 -2.66862 0.00063 -0.00255 0.08686 0.08442 -2.58420 D18 -1.67491 0.00161 0.00258 0.11846 0.12097 -1.55394 D19 1.47755 0.00120 0.00154 0.09716 0.09879 1.57633 D20 2.56769 -0.00032 -0.00258 0.11548 0.11277 2.68045 D21 -0.56304 -0.00072 -0.00363 0.09418 0.09058 -0.47246 D22 3.12065 0.00095 -0.00665 0.04716 0.04058 -3.12196 D23 -0.01951 0.00089 -0.00679 0.04574 0.03902 0.01951 D24 -0.01054 0.00072 -0.00765 0.03513 0.02742 0.01687 D25 3.13249 0.00067 -0.00778 0.03371 0.02586 -3.12484 D26 0.00478 0.00022 0.00099 0.01063 0.01173 0.01650 D27 -3.13951 0.00039 0.00124 0.01508 0.01644 -3.12307 D28 -3.12585 -0.00016 -0.00007 -0.01067 -0.01085 -3.13670 D29 0.01305 0.00001 0.00019 -0.00622 -0.00614 0.00691 Item Value Threshold Converged? Maximum Force 0.009348 0.000450 NO RMS Force 0.002917 0.000300 NO Maximum Displacement 0.205714 0.001800 NO RMS Displacement 0.061944 0.001200 NO Predicted change in Energy=-1.689652D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619317 -0.106110 -0.041992 2 1 0 -0.210279 -1.112984 -0.027016 3 1 0 -1.700332 -0.190423 0.009786 4 6 0 -0.122417 0.650263 1.210120 5 1 0 -0.483111 1.675142 1.165946 6 1 0 -0.555941 0.188560 2.091727 7 6 0 -0.245547 0.582528 -1.345055 8 1 0 0.574596 1.277674 -1.302796 9 6 0 1.389166 0.646134 1.348271 10 1 0 1.954621 0.650560 0.432898 11 6 0 -0.854362 0.375848 -2.490550 12 1 0 -0.545128 0.871538 -3.390747 13 1 0 -1.688006 -0.297802 -2.577833 14 6 0 2.026033 0.649951 2.497328 15 1 0 1.503157 0.641345 3.436674 16 1 0 3.097996 0.663694 2.547983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086891 0.000000 3 H 1.085534 1.752920 0.000000 4 C 1.544925 2.155752 2.153456 0.000000 5 H 2.156507 3.044871 2.509714 1.087395 0.000000 6 H 2.154902 2.510492 2.405772 1.085516 1.752798 7 C 1.520493 2.147844 2.132943 2.559037 2.748703 8 H 2.220341 2.821150 3.008900 2.682204 2.715035 9 C 2.555915 2.746658 3.469347 1.517889 2.144183 10 H 2.724560 2.829912 3.774249 2.217692 2.744023 11 C 2.506584 2.949655 2.699631 3.782328 3.898198 12 H 3.489335 3.919839 3.745115 4.625540 4.627426 13 H 2.758502 3.058573 2.589875 4.206957 4.400018 14 C 3.744015 3.805436 4.558496 2.504544 3.019834 15 H 4.143030 4.243899 4.764214 2.756830 3.189076 16 H 4.595539 4.553228 5.495081 3.487279 3.969557 6 7 8 9 10 6 H 0.000000 7 C 3.473187 0.000000 8 H 3.739929 1.075941 0.000000 9 C 2.132028 3.151244 2.844384 0.000000 10 H 3.044352 2.829573 2.304425 1.075949 0.000000 11 C 4.595802 1.313594 2.065422 4.454550 4.063545 12 H 5.524862 2.087614 2.403802 5.123533 4.573602 13 H 4.829380 2.091748 3.037633 5.076839 4.820023 14 C 2.654050 4.464138 4.116023 1.313753 2.065665 15 H 2.500756 5.091793 4.871315 2.091517 3.037527 16 H 3.712840 5.132408 4.644676 2.087994 2.404384 11 12 13 14 15 11 C 0.000000 12 H 1.073168 0.000000 13 H 1.075354 1.826022 0.000000 14 C 5.766344 6.428794 6.359999 0.000000 15 H 6.384384 7.131769 6.873122 1.075101 0.000000 16 H 6.410210 6.970227 7.078438 1.073248 1.825865 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 0.680383 0.750954 -0.326189 2 1 0 0.529802 0.702184 -1.401493 3 1 0 1.176415 1.691265 -0.106757 4 6 0 -0.699284 0.746396 0.369004 5 1 0 -0.548515 0.735908 1.445845 6 1 0 -1.218493 1.666670 0.120283 7 6 0 1.579652 -0.390855 0.120450 8 1 0 1.091938 -1.240332 0.565617 9 6 0 -1.567411 -0.430737 -0.036826 10 1 0 -1.054780 -1.348740 -0.265179 11 6 0 2.886904 -0.395015 -0.008408 12 1 0 3.481587 -1.231452 0.305303 13 1 0 3.418923 0.437430 -0.433117 14 6 0 -2.878549 -0.391316 -0.109696 15 1 0 -3.432769 0.504548 0.105041 16 1 0 -3.454281 -1.254043 -0.385549 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7301549 1.5213872 1.4082076 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 214.4627024356 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001120 -0.000311 -0.000253 Ang= 0.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722473. 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) = -231.687083123 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.000343698 0.000531003 -0.000583354 2 1 0.000130059 0.000707122 -0.000256155 3 1 0.000653387 -0.001497570 -0.000159562 4 6 0.000717472 -0.000216263 0.000612213 5 1 0.000397112 -0.000327608 -0.000414973 6 1 -0.000133489 0.001718144 -0.000053381 7 6 0.001155949 -0.000280793 0.004129841 8 1 0.000467848 -0.000782791 -0.000271915 9 6 -0.003175550 0.000233645 -0.002705388 10 1 -0.000167112 0.000622464 0.000068552 11 6 -0.001720011 0.000112881 -0.002752498 12 1 -0.000524278 0.000249645 -0.000203337 13 1 0.000374997 -0.000056277 -0.000339050 14 6 0.001742713 -0.000719776 0.002596006 15 1 0.000343982 -0.000140150 -0.000007841 16 1 0.000080617 -0.000153676 0.000340842 ------------------------------------------------------------------- Cartesian Forces: Max 0.004129841 RMS 0.001184816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003691421 RMS 0.000775244 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= -1.86D-03 DEPred=-1.69D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 8.4853D-01 1.0440D+00 Trust test= 1.10D+00 RLast= 3.48D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00180 0.00237 0.00258 0.01245 0.01269 Eigenvalues --- 0.02679 0.02681 0.02684 0.02937 0.03904 Eigenvalues --- 0.04027 0.05304 0.05321 0.09264 0.09531 Eigenvalues --- 0.12813 0.13584 0.14977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16177 0.20497 0.21995 Eigenvalues --- 0.22001 0.24606 0.27721 0.28519 0.32024 Eigenvalues --- 0.37091 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37273 0.38126 Eigenvalues --- 0.53932 0.55423 RFO step: Lambda=-1.29492829D-03 EMin= 1.79923623D-03 Quartic linear search produced a step of 0.27518. Iteration 1 RMS(Cart)= 0.10842053 RMS(Int)= 0.00374448 Iteration 2 RMS(Cart)= 0.00601362 RMS(Int)= 0.00002753 Iteration 3 RMS(Cart)= 0.00001421 RMS(Int)= 0.00002534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05393 -0.00061 0.00123 -0.00159 -0.00037 2.05356 R2 2.05136 -0.00054 0.00160 -0.00142 0.00018 2.05154 R3 2.91949 0.00079 -0.00697 0.00356 -0.00341 2.91608 R4 2.87332 -0.00089 -0.00524 -0.00384 -0.00908 2.86424 R5 2.05488 -0.00042 0.00143 -0.00101 0.00042 2.05530 R6 2.05133 -0.00072 0.00150 -0.00198 -0.00048 2.05085 R7 2.86839 -0.00114 -0.00530 -0.00494 -0.01025 2.85815 R8 2.03323 -0.00016 0.00245 -0.00045 0.00200 2.03523 R9 2.48233 0.00369 -0.00043 0.00714 0.00671 2.48904 R10 2.03325 -0.00014 0.00254 -0.00041 0.00214 2.03538 R11 2.48263 0.00361 -0.00029 0.00696 0.00667 2.48930 R12 2.02799 0.00013 0.00021 0.00048 0.00069 2.02868 R13 2.03212 -0.00023 0.00101 -0.00063 0.00038 2.03251 R14 2.03165 -0.00017 0.00111 -0.00047 0.00064 2.03229 R15 2.02814 0.00009 0.00016 0.00036 0.00052 2.02867 A1 1.87776 -0.00043 -0.00279 -0.00680 -0.00958 1.86818 A2 1.89793 0.00031 0.00182 0.00150 0.00326 1.90119 A3 1.91650 0.00002 -0.00219 -0.00157 -0.00378 1.91272 A4 1.89617 0.00047 -0.00246 0.00557 0.00315 1.89932 A5 1.89743 0.00016 0.01147 0.00154 0.01303 1.91045 A6 1.97553 -0.00052 -0.00576 -0.00055 -0.00632 1.96920 A7 1.89845 0.00031 0.00112 0.00195 0.00301 1.90147 A8 1.89815 0.00063 -0.00190 0.00554 0.00371 1.90186 A9 1.97439 -0.00091 -0.00621 -0.00295 -0.00915 1.96524 A10 1.87695 -0.00044 -0.00290 -0.00562 -0.00854 1.86841 A11 1.91409 0.00031 -0.00141 0.00148 0.00002 1.91411 A12 1.89931 0.00011 0.01142 -0.00056 0.01088 1.91019 A13 2.03346 -0.00028 -0.00644 -0.00175 -0.00821 2.02525 A14 2.16777 0.00072 0.00434 0.00441 0.00874 2.17651 A15 2.08196 -0.00043 0.00211 -0.00264 -0.00054 2.08141 A16 2.03299 -0.00052 -0.00662 -0.00331 -0.00999 2.02300 A17 2.16802 0.00082 0.00444 0.00499 0.00937 2.17740 A18 2.08211 -0.00030 0.00218 -0.00147 0.00066 2.08278 A19 2.12381 0.00029 0.00192 0.00233 0.00425 2.12806 A20 2.12780 0.00015 0.00468 0.00132 0.00600 2.13379 A21 2.03158 -0.00045 -0.00660 -0.00365 -0.01026 2.02132 A22 2.12752 0.00017 0.00429 0.00140 0.00568 2.13319 A23 2.12411 0.00026 0.00234 0.00213 0.00446 2.12857 A24 2.03156 -0.00043 -0.00663 -0.00351 -0.01016 2.02140 D1 3.08400 -0.00032 -0.01209 -0.09577 -0.10786 2.97615 D2 -1.15982 -0.00032 -0.01598 -0.09834 -0.11433 -1.27414 D3 0.95258 -0.00033 -0.00685 -0.09708 -0.10393 0.84865 D4 -1.16024 -0.00041 -0.01576 -0.09997 -0.11574 -1.27598 D5 0.87912 -0.00041 -0.01966 -0.10254 -0.12220 0.75692 D6 2.99152 -0.00042 -0.01052 -0.10129 -0.11181 2.87971 D7 0.94912 -0.00021 -0.00667 -0.09448 -0.10113 0.84798 D8 2.98848 -0.00022 -0.01056 -0.09705 -0.10760 2.88088 D9 -1.18231 -0.00022 -0.00142 -0.09579 -0.09721 -1.27951 D10 -1.76184 0.00021 0.02089 0.11118 0.13203 -1.62980 D11 1.37706 0.00032 0.01731 0.12217 0.13946 1.51652 D12 2.47131 0.00063 0.01884 0.11937 0.13820 2.60951 D13 -0.67297 0.00075 0.01527 0.13036 0.14562 -0.52735 D14 0.36267 0.00026 0.01755 0.11160 0.12918 0.49185 D15 -2.78162 0.00038 0.01397 0.12258 0.13661 -2.64501 D16 0.56871 0.00036 0.02934 0.14922 0.17860 0.74731 D17 -2.58420 0.00061 0.02323 0.17148 0.19476 -2.38944 D18 -1.55394 0.00036 0.03329 0.14766 0.18094 -1.37301 D19 1.57633 0.00060 0.02718 0.16992 0.19710 1.77343 D20 2.68045 0.00065 0.03103 0.15392 0.18491 2.86537 D21 -0.47246 0.00090 0.02493 0.17618 0.20107 -0.27138 D22 -3.12196 -0.00047 0.01117 -0.02220 -0.01103 -3.13299 D23 0.01951 -0.00036 0.01074 -0.01741 -0.00666 0.01286 D24 0.01687 -0.00035 0.00754 -0.01093 -0.00339 0.01348 D25 -3.12484 -0.00024 0.00712 -0.00613 0.00097 -3.12386 D26 0.01650 0.00000 0.00323 -0.00635 -0.00312 0.01339 D27 -3.12307 -0.00026 0.00452 -0.01722 -0.01269 -3.13576 D28 -3.13670 0.00025 -0.00299 0.01649 0.01350 -3.12321 D29 0.00691 -0.00001 -0.00169 0.00562 0.00393 0.01083 Item Value Threshold Converged? Maximum Force 0.003691 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.354740 0.001800 NO RMS Displacement 0.108733 0.001200 NO Predicted change in Energy=-1.024614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553237 -0.120574 -0.042975 2 1 0 -0.066711 -1.091197 0.002793 3 1 0 -1.622299 -0.297118 0.024340 4 6 0 -0.109799 0.719528 1.173090 5 1 0 -0.458393 1.741437 1.042329 6 1 0 -0.591007 0.330767 2.064772 7 6 0 -0.233850 0.546109 -1.366167 8 1 0 0.614897 1.209091 -1.368812 9 6 0 1.390127 0.714193 1.367382 10 1 0 1.980882 0.823508 0.473426 11 6 0 -0.917133 0.370717 -2.478474 12 1 0 -0.646160 0.860582 -3.394487 13 1 0 -1.781732 -0.267232 -2.526526 14 6 0 1.996364 0.582367 2.529419 15 1 0 1.452834 0.453625 3.448427 16 1 0 3.066345 0.590116 2.616208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086697 0.000000 3 H 1.085629 1.746677 0.000000 4 C 1.543121 2.156426 2.154263 0.000000 5 H 2.157305 3.042674 2.558649 1.087619 0.000000 6 H 2.155860 2.559029 2.370900 1.085263 1.747274 7 C 1.515688 2.140737 2.138300 2.548193 2.698163 8 H 2.211423 2.763550 3.035552 2.688145 2.692387 9 C 2.542166 2.691452 3.449815 1.512467 2.139606 10 H 2.753129 2.842574 3.800052 2.207099 2.667641 11 C 2.511065 3.002848 2.684649 3.755979 3.805966 12 H 3.493413 3.960646 3.739183 4.601123 4.527306 13 H 2.774660 3.165070 2.556018 4.178063 4.303802 14 C 3.689417 3.666187 4.488166 2.508857 3.095272 15 H 4.067421 4.070367 4.663093 2.773029 3.331749 16 H 4.547275 4.412798 5.430317 3.491021 4.028202 6 7 8 9 10 6 H 0.000000 7 C 3.456194 0.000000 8 H 3.743683 1.076997 0.000000 9 C 2.135009 3.183998 2.886636 0.000000 10 H 3.064277 2.892420 2.325604 1.077079 0.000000 11 C 4.555112 1.317143 2.069138 4.498004 4.161397 12 H 5.485185 2.093556 2.411448 5.181052 4.675840 13 H 4.780738 2.098546 3.043626 5.117266 4.934237 14 C 2.640774 4.488959 4.182994 1.317281 2.070143 15 H 2.471211 5.102330 4.947592 2.098232 3.044056 16 H 3.707772 5.172285 4.719440 2.093960 2.413341 11 12 13 14 15 11 C 0.000000 12 H 1.073533 0.000000 13 H 1.075556 1.820671 0.000000 14 C 5.797607 6.492534 6.368548 0.000000 15 H 6.383712 7.169161 6.832432 1.075442 0.000000 16 H 6.470859 7.069958 7.119453 1.073524 1.820614 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 0.648354 0.701838 -0.359100 2 1 0 0.426528 0.598669 -1.417902 3 1 0 1.131166 1.665270 -0.227639 4 6 0 -0.676117 0.696502 0.432713 5 1 0 -0.452231 0.629779 1.494946 6 1 0 -1.186004 1.641233 0.273674 7 6 0 1.595316 -0.400499 0.071512 8 1 0 1.136132 -1.288522 0.472120 9 6 0 -1.588174 -0.441602 0.032177 10 1 0 -1.113627 -1.398494 -0.106608 11 6 0 2.908380 -0.334959 -0.008700 12 1 0 3.537471 -1.147172 0.302793 13 1 0 3.417812 0.534104 -0.385564 14 6 0 -2.887357 -0.332220 -0.155942 15 1 0 -3.405847 0.603603 -0.046491 16 1 0 -3.493808 -1.172836 -0.435289 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2715238 1.5034720 1.4082922 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 214.4667324913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004848 -0.002583 -0.000249 Ang= -0.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722571. 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) = -231.688297897 A.U. after 13 cycles NFock= 13 Conv=0.16D-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 -0.001922406 -0.002272221 -0.001661071 2 1 0.000714090 0.000547945 0.000657976 3 1 0.000538466 -0.000152406 -0.001454946 4 6 -0.000361458 0.001355631 0.003271061 5 1 0.000198030 -0.000427646 -0.000886227 6 1 0.001143122 0.000658986 0.000311788 7 6 -0.001056509 0.000695750 -0.000910168 8 1 0.000192254 -0.001389917 -0.000898596 9 6 0.000621975 -0.000563326 0.000838362 10 1 0.000073505 0.001186689 0.000983623 11 6 -0.000418092 0.000700627 0.000402458 12 1 0.000546822 0.000290079 0.000395302 13 1 0.000560785 -0.000073474 0.000893324 14 6 -0.000275623 -0.001149554 -0.000314034 15 1 -0.000573161 0.000513098 -0.000872864 16 1 0.000018200 0.000079739 -0.000755989 ------------------------------------------------------------------- Cartesian Forces: Max 0.003271061 RMS 0.000975865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003172773 RMS 0.000722004 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 3 4 DE= -1.21D-03 DEPred=-1.02D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.62D-01 DXNew= 1.4270D+00 1.9861D+00 Trust test= 1.19D+00 RLast= 6.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00042 0.00238 0.00462 0.01250 0.01384 Eigenvalues --- 0.02681 0.02682 0.02730 0.02972 0.03928 Eigenvalues --- 0.04033 0.05311 0.05554 0.09212 0.09448 Eigenvalues --- 0.12795 0.13531 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16067 0.16376 0.20674 0.21961 Eigenvalues --- 0.22003 0.24495 0.27593 0.28519 0.32743 Eigenvalues --- 0.36976 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37272 0.38205 Eigenvalues --- 0.53931 0.65293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.07915072D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.48714 -1.48714 Iteration 1 RMS(Cart)= 0.13148690 RMS(Int)= 0.40553753 Iteration 2 RMS(Cart)= 0.13487392 RMS(Int)= 0.32035360 Iteration 3 RMS(Cart)= 0.12729872 RMS(Int)= 0.23675583 Iteration 4 RMS(Cart)= 0.12877874 RMS(Int)= 0.15332100 Iteration 5 RMS(Cart)= 0.13197200 RMS(Int)= 0.07132260 Iteration 6 RMS(Cart)= 0.11269566 RMS(Int)= 0.00690097 Iteration 7 RMS(Cart)= 0.01088953 RMS(Int)= 0.00012679 Iteration 8 RMS(Cart)= 0.00007159 RMS(Int)= 0.00011778 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05356 -0.00014 -0.00054 0.00698 0.00644 2.06000 R2 2.05154 -0.00060 0.00027 0.00515 0.00542 2.05696 R3 2.91608 0.00317 -0.00507 0.01280 0.00772 2.92380 R4 2.86424 0.00016 -0.01350 -0.03560 -0.04910 2.81513 R5 2.05530 -0.00036 0.00063 0.00792 0.00854 2.06385 R6 2.05085 -0.00049 -0.00071 0.00415 0.00344 2.05428 R7 2.85815 -0.00015 -0.01524 -0.04237 -0.05761 2.80054 R8 2.03523 -0.00070 0.00297 0.00579 0.00876 2.04399 R9 2.48904 -0.00191 0.00997 -0.01103 -0.00106 2.48798 R10 2.03538 -0.00066 0.00318 0.00656 0.00973 2.04512 R11 2.48930 -0.00204 0.00991 -0.01150 -0.00158 2.48772 R12 2.02868 -0.00007 0.00103 0.00285 0.00388 2.03256 R13 2.03251 -0.00045 0.00057 0.00151 0.00208 2.03458 R14 2.03229 -0.00052 0.00096 0.00169 0.00265 2.03494 R15 2.02867 -0.00004 0.00078 0.00258 0.00336 2.03203 A1 1.86818 0.00023 -0.01424 -0.02581 -0.03974 1.82844 A2 1.90119 -0.00066 0.00485 -0.00357 0.00108 1.90228 A3 1.91272 0.00025 -0.00562 -0.00762 -0.01325 1.89947 A4 1.89932 0.00078 0.00469 0.01898 0.02339 1.92271 A5 1.91045 -0.00101 0.01937 0.02181 0.04105 1.95150 A6 1.96920 0.00042 -0.00940 -0.00498 -0.01470 1.95451 A7 1.90147 -0.00042 0.00448 -0.00136 0.00291 1.90438 A8 1.90186 0.00073 0.00552 0.02068 0.02635 1.92821 A9 1.96524 0.00014 -0.01361 -0.01625 -0.02991 1.93533 A10 1.86841 0.00020 -0.01270 -0.02246 -0.03505 1.83336 A11 1.91411 0.00015 0.00004 -0.00190 -0.00202 1.91209 A12 1.91019 -0.00079 0.01618 0.02088 0.03722 1.94741 A13 2.02525 0.00077 -0.01220 -0.03011 -0.04239 1.98286 A14 2.17651 -0.00036 0.01300 0.03834 0.05127 2.22778 A15 2.08141 -0.00041 -0.00081 -0.00810 -0.00898 2.07243 A16 2.02300 0.00077 -0.01485 -0.03507 -0.05003 1.97298 A17 2.17740 -0.00045 0.01394 0.03898 0.05281 2.23020 A18 2.08278 -0.00032 0.00098 -0.00389 -0.00301 2.07976 A19 2.12806 -0.00035 0.00632 0.01303 0.01935 2.14741 A20 2.13379 -0.00078 0.00892 0.01626 0.02518 2.15897 A21 2.02132 0.00113 -0.01526 -0.02928 -0.04454 1.97678 A22 2.13319 -0.00078 0.00844 0.01361 0.02204 2.15523 A23 2.12857 -0.00038 0.00663 0.01506 0.02167 2.15024 A24 2.02140 0.00116 -0.01511 -0.02861 -0.04373 1.97767 D1 2.97615 -0.00015 -0.16040 -0.13041 -0.29076 2.68539 D2 -1.27414 0.00027 -0.17002 -0.14651 -0.31650 -1.59065 D3 0.84865 -0.00013 -0.15456 -0.11626 -0.27085 0.57780 D4 -1.27598 0.00019 -0.17212 -0.15267 -0.32479 -1.60077 D5 0.75692 0.00061 -0.18173 -0.16877 -0.35053 0.40639 D6 2.87971 0.00020 -0.16627 -0.13851 -0.30488 2.57483 D7 0.84798 -0.00027 -0.15040 -0.11486 -0.26520 0.58278 D8 2.88088 0.00015 -0.16002 -0.13096 -0.29095 2.58993 D9 -1.27951 -0.00026 -0.14456 -0.10071 -0.24529 -1.52481 D10 -1.62980 0.00080 0.19635 0.91686 1.11296 -0.51684 D11 1.51652 0.00058 0.20739 0.88449 1.09176 2.60828 D12 2.60951 0.00096 0.20552 0.93981 1.14546 -2.52822 D13 -0.52735 0.00075 0.21655 0.90744 1.12425 0.59690 D14 0.49185 0.00041 0.19211 0.90350 1.09555 1.58740 D15 -2.64501 0.00019 0.20315 0.87113 1.07434 -1.57067 D16 0.74731 0.00034 0.26560 0.91342 1.17924 1.92655 D17 -2.38944 0.00019 0.28964 0.90885 1.19848 -1.19096 D18 -1.37301 0.00067 0.26908 0.92746 1.19655 -0.17646 D19 1.77343 0.00052 0.29311 0.92288 1.21578 2.98921 D20 2.86537 0.00081 0.27499 0.94356 1.21866 -2.19916 D21 -0.27138 0.00065 0.29903 0.93898 1.23789 0.96651 D22 -3.13299 0.00011 -0.01640 0.03523 0.01891 -3.11408 D23 0.01286 -0.00003 -0.00990 0.03121 0.02139 0.03425 D24 0.01348 -0.00011 -0.00505 0.00195 -0.00318 0.01030 D25 -3.12386 -0.00026 0.00145 -0.00207 -0.00070 -3.12456 D26 0.01339 -0.00027 -0.00464 -0.01898 -0.02378 -0.01040 D27 -3.13576 0.00007 -0.01887 -0.00800 -0.02703 3.12040 D28 -3.12321 -0.00043 0.02007 -0.02363 -0.00341 -3.12661 D29 0.01083 -0.00009 0.00584 -0.01265 -0.00665 0.00418 Item Value Threshold Converged? Maximum Force 0.003173 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 2.263422 0.001800 NO RMS Displacement 0.667541 0.001200 NO Predicted change in Energy=-3.729557D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331109 -0.263488 0.074507 2 1 0 0.391899 -1.021588 0.375962 3 1 0 -1.301380 -0.741537 0.196459 4 6 0 -0.212163 0.951812 1.024639 5 1 0 -0.549229 1.849195 0.501322 6 1 0 -0.891399 0.844260 1.866551 7 6 0 -0.072625 0.110346 -1.344173 8 1 0 0.964108 0.011339 -1.636254 9 6 0 1.187969 1.136093 1.474019 10 1 0 1.653363 2.020334 1.058389 11 6 0 -0.947337 0.514357 -2.241417 12 1 0 -0.681353 0.743093 -3.258183 13 1 0 -1.994412 0.654930 -2.033910 14 6 0 1.889911 0.354416 2.267291 15 1 0 1.501361 -0.548197 2.707648 16 1 0 2.913526 0.550556 2.531896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090105 0.000000 3 H 1.088499 1.725642 0.000000 4 C 1.547208 2.163326 2.177087 0.000000 5 H 2.166375 3.023712 2.714879 1.092141 0.000000 6 H 2.180012 2.711106 2.339240 1.087081 1.729401 7 C 1.489704 2.110905 2.146879 2.517698 2.580039 8 H 2.163290 2.333104 3.009667 3.057525 3.199553 9 C 2.495006 2.548538 3.369646 1.481982 2.114831 10 H 3.181508 3.363077 4.135379 2.150132 2.278382 11 C 2.519581 3.317130 2.765114 3.376236 3.076183 12 H 3.498958 4.180069 3.810920 4.313498 3.921071 13 H 2.838220 3.783209 2.721205 3.552361 3.153129 14 C 3.181672 2.777509 3.959015 2.513918 3.361907 15 H 3.220626 2.625217 3.768130 2.831733 3.849712 16 H 4.150793 3.671280 4.988909 3.493246 4.219049 6 7 8 9 10 6 H 0.000000 7 C 3.393784 0.000000 8 H 4.050470 1.081633 0.000000 9 C 2.136122 3.253222 3.314963 0.000000 10 H 2.917548 3.521277 3.431069 1.082230 0.000000 11 C 4.121574 1.316584 2.067093 4.330191 4.463219 12 H 5.130035 2.105791 2.423564 5.103190 5.071000 13 H 4.057842 2.113191 3.053716 4.760738 4.973218 14 C 2.852407 4.117498 4.026473 1.316444 2.071879 15 H 2.893385 4.396403 4.412619 2.111134 3.056224 16 H 3.873809 4.912718 4.632976 2.107014 2.432999 11 12 13 14 15 11 C 0.000000 12 H 1.075584 0.000000 13 H 1.076655 1.797426 0.000000 14 C 5.329542 6.106828 5.803327 0.000000 15 H 5.623023 6.482500 6.012513 1.076845 0.000000 16 H 6.139389 6.818010 6.704129 1.075302 1.797876 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 0.455492 0.306827 -0.754656 2 1 0 -0.116852 -0.289091 -1.465734 3 1 0 0.868919 1.122166 -1.345529 4 6 0 -0.504445 0.863095 0.323741 5 1 0 0.056347 1.042088 1.243657 6 1 0 -0.882614 1.838859 0.029435 7 6 0 1.524503 -0.545749 -0.163430 8 1 0 1.262829 -1.593904 -0.110258 9 6 0 -1.606767 -0.090325 0.592345 10 1 0 -1.540600 -0.549872 1.569924 11 6 0 2.710353 -0.166753 0.264957 12 1 0 3.438613 -0.853404 0.658694 13 1 0 3.047394 0.855786 0.263274 14 6 0 -2.591150 -0.432449 -0.211996 15 1 0 -2.715975 -0.029785 -1.202892 16 1 0 -3.345987 -1.150724 0.053666 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7523057 1.6702606 1.6477567 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8178913757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975691 0.218952 -0.008178 0.004462 Ang= 25.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723083. 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) = -231.681023772 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0014 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 -0.011513858 -0.015425478 0.009373920 2 1 -0.002258130 0.005067724 -0.000095559 3 1 -0.001558120 0.006155119 -0.004484824 4 6 -0.019370677 0.002922848 0.000116471 5 1 0.002114774 -0.006540378 0.001320004 6 1 0.003573589 -0.004902348 0.001335518 7 6 0.011790570 -0.002769628 -0.016550441 8 1 -0.003280437 0.002408134 -0.001589738 9 6 0.022835578 0.017776909 0.001394115 10 1 0.003644138 -0.004017631 0.004498146 11 6 -0.006416711 0.002496671 -0.001544417 12 1 0.004856949 0.000194468 0.002649957 13 1 0.000772688 -0.003649924 0.004442794 14 6 0.000549522 -0.005303163 0.003853012 15 1 -0.004446334 0.001536209 -0.001399318 16 1 -0.001293541 0.004050467 -0.003319639 ------------------------------------------------------------------- Cartesian Forces: Max 0.022835578 RMS 0.007303384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023383859 RMS 0.005109188 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 7.27D-03 DEPred=-3.73D-03 R=-1.95D+00 Trust test=-1.95D+00 RLast= 4.12D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00251 0.00463 0.01285 0.01407 Eigenvalues --- 0.02681 0.02682 0.02731 0.02992 0.03891 Eigenvalues --- 0.04035 0.05303 0.05590 0.09075 0.09362 Eigenvalues --- 0.12719 0.13588 0.15995 0.16000 0.16000 Eigenvalues --- 0.16037 0.16089 0.16658 0.21565 0.22003 Eigenvalues --- 0.22204 0.24460 0.28359 0.29245 0.33847 Eigenvalues --- 0.37064 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37268 0.37416 0.38393 Eigenvalues --- 0.53931 0.65388 RFO step: Lambda=-7.11712526D-04 EMin= 1.23129284D-03 Quartic linear search produced a step of -0.76112. Iteration 1 RMS(Cart)= 0.12676935 RMS(Int)= 0.25902428 Iteration 2 RMS(Cart)= 0.11991815 RMS(Int)= 0.17435923 Iteration 3 RMS(Cart)= 0.12761973 RMS(Int)= 0.09071807 Iteration 4 RMS(Cart)= 0.12504844 RMS(Int)= 0.01182660 Iteration 5 RMS(Cart)= 0.01982409 RMS(Int)= 0.00019235 Iteration 6 RMS(Cart)= 0.00030918 RMS(Int)= 0.00004436 Iteration 7 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06000 -0.00505 -0.00490 -0.00315 -0.00805 2.05195 R2 2.05696 -0.00182 -0.00413 -0.00154 -0.00567 2.05130 R3 2.92380 0.00971 -0.00588 0.01030 0.00442 2.92822 R4 2.81513 0.01300 0.03737 0.00722 0.04459 2.85972 R5 2.06385 -0.00666 -0.00650 -0.00405 -0.01055 2.05329 R6 2.05428 -0.00071 -0.00261 -0.00100 -0.00361 2.05067 R7 2.80054 0.02338 0.04385 0.01433 0.05817 2.85871 R8 2.04399 -0.00294 -0.00667 -0.00176 -0.00842 2.03557 R9 2.48798 -0.00355 0.00080 -0.00065 0.00015 2.48814 R10 2.04512 -0.00344 -0.00741 -0.00196 -0.00937 2.03574 R11 2.48772 -0.00346 0.00120 -0.00071 0.00049 2.48821 R12 2.03256 -0.00126 -0.00295 -0.00058 -0.00353 2.02903 R13 2.03458 -0.00037 -0.00158 -0.00052 -0.00210 2.03248 R14 2.03494 -0.00026 -0.00202 -0.00044 -0.00246 2.03249 R15 2.03203 -0.00131 -0.00256 -0.00064 -0.00319 2.02883 A1 1.82844 0.00301 0.03025 0.00694 0.03715 1.86559 A2 1.90228 -0.00275 -0.00082 -0.00401 -0.00478 1.89750 A3 1.89947 0.00001 0.01008 0.00012 0.01027 1.90974 A4 1.92271 -0.00018 -0.01780 0.00265 -0.01516 1.90755 A5 1.95150 -0.00296 -0.03124 -0.00509 -0.03631 1.91519 A6 1.95451 0.00281 0.01119 -0.00023 0.01101 1.96552 A7 1.90438 -0.00475 -0.00221 -0.00556 -0.00777 1.89661 A8 1.92821 -0.00447 -0.02005 -0.00209 -0.02207 1.90614 A9 1.93533 0.01194 0.02276 0.00867 0.03153 1.96686 A10 1.83336 0.00397 0.02668 0.00410 0.03071 1.86407 A11 1.91209 -0.00318 0.00154 -0.00208 -0.00049 1.91160 A12 1.94741 -0.00415 -0.02833 -0.00352 -0.03178 1.91564 A13 1.98286 0.00791 0.03226 0.00785 0.04003 2.02289 A14 2.22778 -0.00969 -0.03902 -0.00720 -0.04630 2.18147 A15 2.07243 0.00180 0.00684 -0.00045 0.00630 2.07873 A16 1.97298 0.01122 0.03808 0.01167 0.04972 2.02270 A17 2.23020 -0.00990 -0.04019 -0.00736 -0.04758 2.18262 A18 2.07976 -0.00131 0.00229 -0.00416 -0.00190 2.07787 A19 2.14741 -0.00329 -0.01473 -0.00381 -0.01854 2.12887 A20 2.15897 -0.00380 -0.01917 -0.00488 -0.02404 2.13493 A21 1.97678 0.00710 0.03390 0.00870 0.04260 2.01938 A22 2.15523 -0.00294 -0.01677 -0.00382 -0.02061 2.13463 A23 2.15024 -0.00384 -0.01649 -0.00451 -0.02102 2.12922 A24 1.97767 0.00679 0.03328 0.00840 0.04167 2.01934 D1 2.68539 0.00084 0.22130 0.02569 0.24694 2.93233 D2 -1.59065 0.00041 0.24090 0.02627 0.26717 -1.32348 D3 0.57780 0.00036 0.20615 0.02642 0.23255 0.81035 D4 -1.60077 0.00281 0.24720 0.03318 0.28037 -1.32039 D5 0.40639 0.00237 0.26680 0.03376 0.30060 0.70699 D6 2.57483 0.00233 0.23205 0.03392 0.26599 2.84082 D7 0.58278 0.00088 0.20185 0.02837 0.23019 0.81297 D8 2.58993 0.00045 0.22144 0.02895 0.25042 2.84035 D9 -1.52481 0.00040 0.18670 0.02910 0.21581 -1.30900 D10 -0.51684 -0.00031 -0.84710 0.04281 -0.80431 -1.32115 D11 2.60828 0.00079 -0.83095 0.05725 -0.77364 1.83463 D12 -2.52822 -0.00231 -0.87183 0.03718 -0.83469 2.92027 D13 0.59690 -0.00120 -0.85568 0.05161 -0.80402 -0.20713 D14 1.58740 -0.00196 -0.83384 0.03773 -0.79618 0.79122 D15 -1.57067 -0.00085 -0.81770 0.05217 -0.76551 -2.33618 D16 1.92655 -0.00053 -0.89754 0.09293 -0.80453 1.12202 D17 -1.19096 -0.00096 -0.91218 0.08519 -0.82701 -2.01797 D18 -0.17646 -0.00014 -0.91071 0.09569 -0.81497 -0.99143 D19 2.98921 -0.00057 -0.92535 0.08795 -0.83744 2.15177 D20 -2.19916 -0.00062 -0.92754 0.09401 -0.83353 -3.03269 D21 0.96651 -0.00105 -0.94218 0.08626 -0.85600 0.11051 D22 -3.11408 -0.00208 -0.01439 -0.01802 -0.03235 3.13676 D23 0.03425 -0.00245 -0.01628 -0.02151 -0.03772 -0.00347 D24 0.01030 -0.00088 0.00242 -0.00287 -0.00051 0.00978 D25 -3.12456 -0.00124 0.00053 -0.00636 -0.00589 -3.13045 D26 -0.01040 -0.00060 0.01810 -0.00599 0.01205 0.00165 D27 3.12040 0.00019 0.02057 0.00178 0.02229 -3.14050 D28 -3.12661 -0.00119 0.00259 -0.01433 -0.01168 -3.13829 D29 0.00418 -0.00040 0.00506 -0.00656 -0.00144 0.00275 Item Value Threshold Converged? Maximum Force 0.023384 0.000450 NO RMS Force 0.005109 0.000300 NO Maximum Displacement 1.665987 0.001800 NO RMS Displacement 0.475839 0.001200 NO Predicted change in Energy=-7.573351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484275 -0.160924 -0.024321 2 1 0 0.064627 -1.088022 0.110793 3 1 0 -1.539743 -0.408377 0.031013 4 6 0 -0.123226 0.803957 1.133152 5 1 0 -0.497631 1.794513 0.889794 6 1 0 -0.636638 0.487419 2.035261 7 6 0 -0.166004 0.418433 -1.385617 8 1 0 0.796230 0.892942 -1.481809 9 6 0 1.365784 0.875343 1.390476 10 1 0 1.962572 1.280396 0.590297 11 6 0 -0.974313 0.393182 -2.424656 12 1 0 -0.699917 0.823979 -3.369106 13 1 0 -1.949989 -0.057542 -2.383420 14 6 0 1.961599 0.483638 2.497398 15 1 0 1.417419 0.069112 3.327358 16 1 0 3.024634 0.557868 2.628133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085845 0.000000 3 H 1.085499 1.744215 0.000000 4 C 1.549547 2.158724 2.165868 0.000000 5 H 2.158593 3.038418 2.583840 1.086556 0.000000 6 H 2.164589 2.584060 2.373828 1.085168 1.743535 7 C 1.513300 2.135846 2.139535 2.548461 2.679752 8 H 2.207849 2.644965 3.072268 2.773327 2.848054 9 C 2.549160 2.680559 3.455164 1.512766 2.137257 10 H 2.905549 3.072706 3.928226 2.207314 2.531128 11 C 2.511728 3.114781 2.644336 3.681180 3.629950 12 H 3.493440 4.043510 3.712791 4.539086 4.372767 13 H 2.779272 3.367739 2.474040 4.055308 4.031548 14 C 3.571671 3.429942 4.374717 2.512025 3.217234 15 H 3.860454 3.676315 4.454065 2.779950 3.547695 16 H 4.456974 4.219904 5.339681 3.493501 4.117944 6 7 8 9 10 6 H 0.000000 7 C 3.453789 0.000000 8 H 3.819338 1.077175 0.000000 9 C 2.139141 3.203409 2.928263 0.000000 10 H 3.077763 3.029529 2.409170 1.077269 0.000000 11 C 4.473675 1.316665 2.067255 4.501529 4.301440 12 H 5.415207 2.093744 2.409378 5.188774 4.793124 13 H 4.641833 2.098753 3.042703 5.109492 5.093250 14 C 2.639019 4.428177 4.166498 1.316703 2.066848 15 H 2.462447 4.984113 4.918603 2.098616 3.042351 16 H 3.709632 5.129307 4.687183 2.093889 2.408900 11 12 13 14 15 11 C 0.000000 12 H 1.073716 0.000000 13 H 1.075544 1.819707 0.000000 14 C 5.731875 6.450999 6.278199 0.000000 15 H 6.237874 7.063680 6.630872 1.075545 0.000000 16 H 6.445881 7.064699 7.088107 1.073612 1.819598 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 0.603574 0.669563 -0.405912 2 1 0 0.269202 0.562940 -1.433475 3 1 0 1.098427 1.632996 -0.333635 4 6 0 -0.635927 0.659571 0.523945 5 1 0 -0.299130 0.551283 1.551294 6 1 0 -1.139363 1.618649 0.458293 7 6 0 1.585193 -0.434817 -0.079044 8 1 0 1.158351 -1.409644 0.087762 9 6 0 -1.606825 -0.451522 0.190344 10 1 0 -1.238540 -1.454689 0.326470 11 6 0 2.888439 -0.279787 0.026412 12 1 0 3.540929 -1.098351 0.265314 13 1 0 3.368025 0.671825 -0.119283 14 6 0 -2.837012 -0.275557 -0.244837 15 1 0 -3.256741 0.702134 -0.402143 16 1 0 -3.485811 -1.101856 -0.466044 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8785657 1.5242921 1.4426557 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 214.7639030141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.009670 -0.003058 0.001060 Ang= -1.17 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972997 -0.230752 0.004789 -0.002839 Ang= -26.69 deg. Keep R1 ints in memory in canonical form, NReq=4722657. 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) = -231.690134845 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 -0.000285960 -0.003056204 -0.002569881 2 1 0.001059705 0.000292556 0.000992678 3 1 0.000225235 0.001235600 -0.001285165 4 6 -0.000462864 0.002493739 0.003083301 5 1 0.000109826 -0.000229713 -0.000543814 6 1 0.001783428 -0.001201756 0.000083657 7 6 -0.000634797 0.001862168 0.000584640 8 1 0.000032288 -0.001755582 -0.000267346 9 6 -0.000143619 0.000480708 -0.001050634 10 1 -0.000532429 -0.000049448 0.000489676 11 6 -0.001185700 0.000074743 -0.000158969 12 1 0.000844211 -0.000015324 0.000394779 13 1 0.000665106 0.000005996 0.001110259 14 6 -0.000726411 -0.000978450 0.000979978 15 1 -0.000794594 0.000814826 -0.000846046 16 1 0.000046574 0.000026140 -0.000997113 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083301 RMS 0.001127904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002345093 RMS 0.000783018 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 DE= -1.84D-03 DEPred=-7.57D-04 R= 2.43D+00 TightC=F SS= 1.41D+00 RLast= 1.21D+00 DXNew= 1.2000D+00 3.6235D+00 Trust test= 2.43D+00 RLast= 1.21D+00 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00272 0.00520 0.01295 0.01375 Eigenvalues --- 0.02681 0.02694 0.02725 0.02999 0.03928 Eigenvalues --- 0.04093 0.05323 0.05680 0.09215 0.09503 Eigenvalues --- 0.12800 0.13562 0.15991 0.16000 0.16002 Eigenvalues --- 0.16049 0.16197 0.16473 0.21830 0.22067 Eigenvalues --- 0.22340 0.24519 0.28384 0.29198 0.34242 Eigenvalues --- 0.37030 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37274 0.37458 0.38321 Eigenvalues --- 0.53931 0.64812 RFO step: Lambda=-9.63961169D-04 EMin= 6.70412777D-04 Quartic linear search produced a step of 0.32359. Iteration 1 RMS(Cart)= 0.10711342 RMS(Int)= 0.02101630 Iteration 2 RMS(Cart)= 0.03490337 RMS(Int)= 0.00069979 Iteration 3 RMS(Cart)= 0.00092735 RMS(Int)= 0.00003142 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00003142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05195 0.00041 -0.00052 0.00097 0.00045 2.05240 R2 2.05130 -0.00057 -0.00008 -0.00097 -0.00105 2.05024 R3 2.92822 0.00157 0.00393 0.00527 0.00920 2.93742 R4 2.85972 -0.00149 -0.00146 -0.00807 -0.00953 2.85019 R5 2.05329 -0.00013 -0.00065 -0.00018 -0.00083 2.05246 R6 2.05067 -0.00042 -0.00006 -0.00089 -0.00095 2.04973 R7 2.85871 -0.00235 0.00018 -0.01006 -0.00987 2.84884 R8 2.03557 -0.00072 0.00011 -0.00145 -0.00134 2.03422 R9 2.48814 -0.00126 -0.00029 0.00025 -0.00005 2.48809 R10 2.03574 -0.00068 0.00012 -0.00140 -0.00129 2.03446 R11 2.48821 -0.00135 -0.00035 0.00008 -0.00027 2.48793 R12 2.02903 -0.00014 0.00011 0.00004 0.00015 2.02918 R13 2.03248 -0.00056 -0.00001 -0.00119 -0.00120 2.03128 R14 2.03249 -0.00056 0.00006 -0.00101 -0.00094 2.03154 R15 2.02883 -0.00007 0.00005 0.00012 0.00018 2.02901 A1 1.86559 0.00071 -0.00084 0.00772 0.00690 1.87249 A2 1.89750 -0.00057 -0.00120 -0.00116 -0.00236 1.89514 A3 1.90974 0.00037 -0.00096 0.00369 0.00272 1.91246 A4 1.90755 0.00010 0.00266 -0.00245 0.00020 1.90775 A5 1.91519 -0.00071 0.00153 -0.00668 -0.00515 1.91004 A6 1.96552 0.00013 -0.00119 -0.00061 -0.00182 1.96370 A7 1.89661 0.00007 -0.00157 0.00227 0.00070 1.89731 A8 1.90614 0.00046 0.00138 -0.00087 0.00047 1.90661 A9 1.96686 -0.00107 0.00052 -0.00610 -0.00560 1.96126 A10 1.86407 0.00057 -0.00141 0.00946 0.00806 1.87213 A11 1.91160 0.00041 -0.00081 0.00324 0.00244 1.91404 A12 1.91564 -0.00034 0.00176 -0.00706 -0.00532 1.91031 A13 2.02289 0.00042 -0.00076 -0.00180 -0.00265 2.02024 A14 2.18147 -0.00108 0.00161 -0.00110 0.00042 2.18189 A15 2.07873 0.00067 -0.00087 0.00323 0.00228 2.08101 A16 2.02270 0.00080 -0.00010 -0.00006 -0.00027 2.02243 A17 2.18262 -0.00194 0.00169 -0.00503 -0.00345 2.17917 A18 2.07787 0.00113 -0.00159 0.00505 0.00335 2.08122 A19 2.12887 -0.00042 0.00026 -0.00035 -0.00009 2.12878 A20 2.13493 -0.00097 0.00037 -0.00330 -0.00293 2.13200 A21 2.01938 0.00139 -0.00063 0.00365 0.00302 2.02240 A22 2.13463 -0.00099 0.00046 -0.00341 -0.00295 2.13168 A23 2.12922 -0.00044 0.00021 -0.00048 -0.00027 2.12895 A24 2.01934 0.00144 -0.00067 0.00389 0.00321 2.02255 D1 2.93233 -0.00015 -0.01418 0.03593 0.02175 2.95408 D2 -1.32348 0.00082 -0.01596 0.04799 0.03203 -1.29145 D3 0.81035 -0.00001 -0.01239 0.03422 0.02184 0.83219 D4 -1.32039 0.00044 -0.01437 0.04316 0.02878 -1.29161 D5 0.70699 0.00141 -0.01616 0.05522 0.03906 0.74604 D6 2.84082 0.00057 -0.01259 0.04145 0.02887 2.86969 D7 0.81297 -0.00030 -0.01133 0.03247 0.02114 0.83411 D8 2.84035 0.00067 -0.01311 0.04453 0.03141 2.87176 D9 -1.30900 -0.00017 -0.00954 0.03076 0.02122 -1.28778 D10 -1.32115 0.00123 0.09987 0.18080 0.28066 -1.04049 D11 1.83463 0.00071 0.10294 0.15415 0.25709 2.09173 D12 2.92027 0.00057 0.10056 0.17317 0.27373 -3.08919 D13 -0.20713 0.00004 0.10362 0.14651 0.25016 0.04303 D14 0.79122 0.00086 0.09687 0.18150 0.27836 1.06958 D15 -2.33618 0.00033 0.09993 0.15485 0.25479 -2.08139 D16 1.12202 -0.00006 0.12125 -0.01176 0.10949 1.23151 D17 -2.01797 0.00009 0.12020 0.01747 0.13765 -1.88032 D18 -0.99143 0.00028 0.12347 -0.01287 0.11062 -0.88081 D19 2.15177 0.00043 0.12242 0.01637 0.13878 2.29055 D20 -3.03269 -0.00046 0.12462 -0.02211 0.10254 -2.93015 D21 0.11051 -0.00030 0.12357 0.00712 0.13070 0.24121 D22 3.13676 0.00047 -0.00435 0.01626 0.01193 -3.13449 D23 -0.00347 0.00032 -0.00528 0.01499 0.00972 0.00625 D24 0.00978 -0.00007 -0.00120 -0.01114 -0.01236 -0.00257 D25 -3.13045 -0.00022 -0.00213 -0.01242 -0.01457 3.13817 D26 0.00165 -0.00052 -0.00380 -0.02577 -0.02958 -0.02793 D27 -3.14050 -0.00039 -0.00153 -0.03141 -0.03296 3.10973 D28 -3.13829 -0.00036 -0.00488 0.00432 -0.00054 -3.13883 D29 0.00275 -0.00023 -0.00262 -0.00132 -0.00392 -0.00117 Item Value Threshold Converged? Maximum Force 0.002345 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.609956 0.001800 NO RMS Displacement 0.134818 0.001200 NO Predicted change in Energy=-9.151782D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450530 -0.218881 -0.012862 2 1 0 0.123706 -1.120294 0.180225 3 1 0 -1.499961 -0.492522 0.017329 4 6 0 -0.154580 0.808240 1.115693 5 1 0 -0.571041 1.769701 0.829683 6 1 0 -0.658750 0.496406 2.024030 7 6 0 -0.109894 0.313667 -1.382240 8 1 0 0.923508 0.570167 -1.540547 9 6 0 1.321340 0.954720 1.385662 10 1 0 1.892078 1.451341 0.619720 11 6 0 -0.969273 0.469385 -2.367512 12 1 0 -0.671430 0.847840 -3.327251 13 1 0 -2.010807 0.225411 -2.262092 14 6 0 1.939986 0.496805 2.453799 15 1 0 1.416456 -0.008285 3.245333 16 1 0 3.000323 0.602219 2.585774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086083 0.000000 3 H 1.084941 1.748407 0.000000 4 C 1.554413 2.161432 2.169893 0.000000 5 H 2.163068 3.042457 2.576911 1.086116 0.000000 6 H 2.168853 2.574019 2.390076 1.084668 1.747982 7 C 1.508256 2.133568 2.130967 2.546815 2.687991 8 H 2.200999 2.541338 3.070747 2.876554 3.048041 9 C 2.544156 2.681994 3.453489 1.507541 2.134107 10 H 2.945779 3.151762 3.955681 2.201904 2.492467 11 C 2.507425 3.195723 2.625712 3.593225 3.474402 12 H 3.488820 4.099779 3.697195 4.473081 4.259109 13 H 2.773247 3.511692 2.443799 3.898038 3.743907 14 C 3.508730 3.329118 4.329941 2.504941 3.250119 15 H 3.761093 3.507514 4.377212 2.769518 3.598158 16 H 4.397214 4.126577 5.296029 3.486688 4.147470 6 7 8 9 10 6 H 0.000000 7 C 3.455042 0.000000 8 H 3.900666 1.076464 0.000000 9 C 2.130334 3.181299 2.978062 0.000000 10 H 3.064427 3.051236 2.526133 1.076588 0.000000 11 C 4.402590 1.316640 2.068006 4.423661 4.251485 12 H 5.362824 2.093737 2.411067 5.118018 4.744931 13 H 4.502482 2.096521 3.041331 4.994118 5.004025 14 C 2.634033 4.353245 4.122306 1.316558 2.068159 15 H 2.460238 4.883424 4.845849 2.096378 3.041475 16 H 3.703453 5.049935 4.619600 2.093682 2.411344 11 12 13 14 15 11 C 0.000000 12 H 1.073796 0.000000 13 H 1.074910 1.820965 0.000000 14 C 5.631126 6.353209 6.158089 0.000000 15 H 6.117508 6.949179 6.490954 1.075046 0.000000 16 H 6.349045 6.964622 6.982493 1.073705 1.821090 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 0.581861 0.662494 -0.472672 2 1 0 0.185564 0.551336 -1.477743 3 1 0 1.096761 1.616638 -0.432861 4 6 0 -0.606302 0.677503 0.529448 5 1 0 -0.212226 0.596010 1.538266 6 1 0 -1.120032 1.630306 0.460508 7 6 0 1.561678 -0.448768 -0.190027 8 1 0 1.166592 -1.448082 -0.253688 9 6 0 -1.585381 -0.440323 0.275384 10 1 0 -1.239648 -1.431299 0.515127 11 6 0 2.832190 -0.277546 0.110014 12 1 0 3.489079 -1.106300 0.296296 13 1 0 3.276250 0.698630 0.182964 14 6 0 -2.788239 -0.285136 -0.236843 15 1 0 -3.179110 0.682311 -0.495670 16 1 0 -3.438077 -1.118887 -0.425025 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2088518 1.5685995 1.4901138 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 215.5332178950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007797 -0.001552 0.000323 Ang= 0.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722626. 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) = -231.690948768 A.U. after 13 cycles NFock= 13 Conv=0.20D-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 -0.001474466 -0.001536857 -0.000518829 2 1 0.000237575 0.000655697 0.000716370 3 1 -0.000218545 0.001180933 -0.000167983 4 6 -0.001994246 0.002183628 0.002246002 5 1 -0.000473976 -0.000862868 -0.000409885 6 1 0.000564913 -0.001333194 -0.000118802 7 6 0.001779873 -0.000364683 -0.001405796 8 1 -0.000008360 -0.000071654 -0.000029952 9 6 0.002625632 -0.000807516 -0.001891275 10 1 -0.000022849 0.000179114 0.000319689 11 6 -0.000825327 0.000494514 0.000177981 12 1 0.000522112 0.000255358 0.000530362 13 1 0.000267017 -0.000464715 0.000673620 14 6 -0.000117094 -0.000477252 0.000661694 15 1 -0.000677775 0.000363083 -0.000369891 16 1 -0.000184484 0.000606412 -0.000413305 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625632 RMS 0.000969874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001396797 RMS 0.000568525 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 6 7 DE= -8.14D-04 DEPred=-9.15D-04 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 7.25D-01 DXNew= 2.0182D+00 2.1737D+00 Trust test= 8.89D-01 RLast= 7.25D-01 DXMaxT set to 2.02D+00 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00132 0.00253 0.00410 0.01357 0.01462 Eigenvalues --- 0.02669 0.02689 0.02760 0.03039 0.03969 Eigenvalues --- 0.04115 0.05212 0.05361 0.09172 0.09607 Eigenvalues --- 0.12775 0.13502 0.15330 0.15997 0.16000 Eigenvalues --- 0.16002 0.16072 0.16369 0.21063 0.22028 Eigenvalues --- 0.22282 0.24514 0.28345 0.29928 0.34186 Eigenvalues --- 0.36998 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37268 0.37565 0.38336 Eigenvalues --- 0.53936 0.64243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-8.38078169D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23031 -0.23031 Iteration 1 RMS(Cart)= 0.11262526 RMS(Int)= 0.00533979 Iteration 2 RMS(Cart)= 0.00845723 RMS(Int)= 0.00004685 Iteration 3 RMS(Cart)= 0.00003149 RMS(Int)= 0.00004044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05240 -0.00029 0.00010 0.00027 0.00038 2.05277 R2 2.05024 -0.00009 -0.00024 0.00032 0.00008 2.05032 R3 2.93742 -0.00013 0.00212 0.00200 0.00412 2.94154 R4 2.85019 0.00039 -0.00220 -0.00254 -0.00474 2.84545 R5 2.05246 -0.00047 -0.00019 -0.00004 -0.00024 2.05223 R6 2.04973 0.00002 -0.00022 0.00033 0.00012 2.04984 R7 2.84884 0.00127 -0.00227 -0.00080 -0.00307 2.84577 R8 2.03422 -0.00002 -0.00031 -0.00044 -0.00075 2.03347 R9 2.48809 -0.00098 -0.00001 -0.00206 -0.00207 2.48602 R10 2.03446 -0.00016 -0.00030 -0.00090 -0.00119 2.03326 R11 2.48793 -0.00073 -0.00006 -0.00160 -0.00166 2.48628 R12 2.02918 -0.00024 0.00003 -0.00018 -0.00015 2.02903 R13 2.03128 -0.00009 -0.00028 -0.00040 -0.00067 2.03061 R14 2.03154 -0.00011 -0.00022 -0.00041 -0.00063 2.03091 R15 2.02901 -0.00017 0.00004 0.00002 0.00006 2.02907 A1 1.87249 0.00048 0.00159 0.00649 0.00807 1.88056 A2 1.89514 -0.00033 -0.00054 -0.00580 -0.00635 1.88879 A3 1.91246 0.00027 0.00063 0.00217 0.00279 1.91525 A4 1.90775 -0.00027 0.00005 -0.00353 -0.00349 1.90426 A5 1.91004 0.00046 -0.00119 0.00029 -0.00090 1.90914 A6 1.96370 -0.00057 -0.00042 0.00064 0.00022 1.96392 A7 1.89731 -0.00038 0.00016 -0.00575 -0.00557 1.89174 A8 1.90661 -0.00013 0.00011 -0.00272 -0.00264 1.90397 A9 1.96126 -0.00106 -0.00129 -0.00515 -0.00646 1.95481 A10 1.87213 0.00036 0.00186 0.00671 0.00856 1.88068 A11 1.91404 0.00066 0.00056 0.00788 0.00842 1.92246 A12 1.91031 0.00060 -0.00123 -0.00046 -0.00173 1.90859 A13 2.02024 0.00071 -0.00061 0.00029 -0.00050 2.01975 A14 2.18189 -0.00140 0.00010 -0.00237 -0.00245 2.17944 A15 2.08101 0.00069 0.00052 0.00239 0.00274 2.08375 A16 2.02243 0.00081 -0.00006 0.00018 0.00007 2.02249 A17 2.17917 -0.00135 -0.00079 -0.00248 -0.00332 2.17585 A18 2.08122 0.00055 0.00077 0.00280 0.00352 2.08473 A19 2.12878 -0.00038 -0.00002 -0.00013 -0.00015 2.12863 A20 2.13200 -0.00064 -0.00067 -0.00318 -0.00386 2.12814 A21 2.02240 0.00101 0.00070 0.00331 0.00401 2.02641 A22 2.13168 -0.00066 -0.00068 -0.00373 -0.00443 2.12725 A23 2.12895 -0.00031 -0.00006 0.00056 0.00048 2.12943 A24 2.02255 0.00098 0.00074 0.00321 0.00393 2.02648 D1 2.95408 0.00021 0.00501 0.09407 0.09909 3.05317 D2 -1.29145 0.00036 0.00738 0.09736 0.10473 -1.18672 D3 0.83219 0.00033 0.00503 0.09145 0.09648 0.92867 D4 -1.29161 0.00046 0.00663 0.09662 0.10326 -1.18835 D5 0.74604 0.00060 0.00900 0.09991 0.10889 0.85494 D6 2.86969 0.00057 0.00665 0.09400 0.10065 2.97034 D7 0.83411 0.00047 0.00487 0.09493 0.09981 0.93392 D8 2.87176 0.00061 0.00723 0.09822 0.10545 2.97721 D9 -1.28778 0.00058 0.00489 0.09231 0.09720 -1.19058 D10 -1.04049 0.00054 0.06464 0.07627 0.14092 -0.89957 D11 2.09173 0.00088 0.05921 0.11537 0.17458 2.26631 D12 -3.08919 -0.00047 0.06304 0.06698 0.13003 -2.95916 D13 0.04303 -0.00013 0.05761 0.10608 0.16368 0.20671 D14 1.06958 -0.00007 0.06411 0.07084 0.13496 1.20454 D15 -2.08139 0.00028 0.05868 0.10994 0.16861 -1.91278 D16 1.23151 -0.00003 0.02522 -0.02694 -0.00175 1.22976 D17 -1.88032 -0.00047 0.03170 -0.04702 -0.01534 -1.89566 D18 -0.88081 0.00069 0.02548 -0.02170 0.00379 -0.87702 D19 2.29055 0.00025 0.03196 -0.04178 -0.00980 2.28075 D20 -2.93015 -0.00048 0.02362 -0.03416 -0.01055 -2.94070 D21 0.24121 -0.00093 0.03010 -0.05424 -0.02414 0.21707 D22 -3.13449 -0.00044 0.00275 -0.03258 -0.02985 3.11885 D23 0.00625 -0.00041 0.00224 -0.02708 -0.02485 -0.01860 D24 -0.00257 -0.00008 -0.00285 0.00777 0.00493 0.00236 D25 3.13817 -0.00006 -0.00335 0.01327 0.00993 -3.13509 D26 -0.02793 0.00002 -0.00681 0.00555 -0.00126 -0.02919 D27 3.10973 0.00054 -0.00759 0.01846 0.01087 3.12061 D28 -3.13883 -0.00044 -0.00012 -0.01511 -0.01524 3.12912 D29 -0.00117 0.00009 -0.00090 -0.00220 -0.00311 -0.00427 Item Value Threshold Converged? Maximum Force 0.001397 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.460641 0.001800 NO RMS Displacement 0.115263 0.001200 NO Predicted change in Energy=-3.650919D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473732 -0.276189 -0.001027 2 1 0 0.073410 -1.184723 0.233940 3 1 0 -1.531314 -0.518457 -0.004175 4 6 0 -0.192904 0.765116 1.121384 5 1 0 -0.664737 1.703179 0.844277 6 1 0 -0.650621 0.424458 2.043928 7 6 0 -0.071017 0.221843 -1.363769 8 1 0 0.987152 0.326406 -1.528895 9 6 0 1.282207 0.971967 1.342829 10 1 0 1.806737 1.489724 0.558942 11 6 0 -0.909658 0.550868 -2.322459 12 1 0 -0.570874 0.920928 -3.271750 13 1 0 -1.973982 0.468402 -2.199651 14 6 0 1.946509 0.552897 2.398339 15 1 0 1.460161 0.041856 3.209085 16 1 0 3.003795 0.707644 2.503747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086281 0.000000 3 H 1.084981 1.753781 0.000000 4 C 1.556594 2.158784 2.169281 0.000000 5 H 2.160768 3.042590 2.531105 1.085992 0.000000 6 H 2.168878 2.527793 2.420627 1.084730 1.753422 7 C 1.505750 2.133533 2.128147 2.546760 2.724395 8 H 2.198109 2.495200 3.062880 2.934106 3.202529 9 C 2.539126 2.709638 3.457121 1.505915 2.138649 10 H 2.938120 3.203547 3.936048 2.199991 2.497031 11 C 2.502620 3.242511 2.627614 3.524159 3.378761 12 H 3.484273 4.139895 3.697475 4.412116 4.190753 13 H 2.763895 3.584271 2.447439 3.780151 3.536141 14 C 3.507407 3.348499 4.360633 2.500548 3.249133 15 H 3.761105 3.504149 4.425823 2.759388 3.587130 16 H 4.397159 4.161759 5.325431 3.483263 4.147657 6 7 8 9 10 6 H 0.000000 7 C 3.462570 0.000000 8 H 3.931536 1.076067 0.000000 9 C 2.127705 3.117624 2.958143 0.000000 10 H 3.062446 2.971581 2.526676 1.075957 0.000000 11 C 4.375890 1.315547 2.068336 4.291380 4.069732 12 H 5.339408 2.092599 2.412146 4.973013 4.544311 13 H 4.445354 2.093028 3.039472 4.837924 4.790278 14 C 2.624345 4.281759 4.049053 1.315681 2.068952 15 H 2.441183 4.825753 4.770027 2.092770 3.039687 16 H 3.694101 4.964691 4.524864 2.093194 2.413890 11 12 13 14 15 11 C 0.000000 12 H 1.073719 0.000000 13 H 1.074554 1.822879 0.000000 14 C 5.517574 6.214706 6.043086 0.000000 15 H 6.039298 6.848292 6.421035 1.074713 0.000000 16 H 6.215462 6.795596 6.852550 1.073737 1.823070 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 0.586710 0.709542 -0.506364 2 1 0 0.171824 0.653039 -1.508704 3 1 0 1.131799 1.644229 -0.426234 4 6 0 -0.593167 0.719147 0.508911 5 1 0 -0.181276 0.684509 1.513164 6 1 0 -1.140586 1.650143 0.407830 7 6 0 1.531716 -0.440995 -0.281615 8 1 0 1.141049 -1.417519 -0.508996 9 6 0 -1.532439 -0.438029 0.293293 10 1 0 -1.149988 -1.408681 0.556443 11 6 0 2.756194 -0.328313 0.185952 12 1 0 3.383963 -1.184302 0.347388 13 1 0 3.185049 0.625711 0.432103 14 6 0 -2.747905 -0.333538 -0.199395 15 1 0 -3.173031 0.617162 -0.464807 16 1 0 -3.375453 -1.191174 -0.352876 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3685615 1.6281446 1.5374633 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 216.3402277634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000152 -0.000278 0.000074 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722821. 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) = -231.691382988 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 -0.001719706 -0.002498593 0.001477414 2 1 -0.000595139 0.000505277 0.000229057 3 1 -0.000010445 0.000615108 0.000385331 4 6 -0.002084235 0.000043936 0.000038124 5 1 0.000330509 -0.000520911 0.000072485 6 1 -0.000141574 -0.000759125 -0.000395634 7 6 0.003074538 0.002198796 -0.000351902 8 1 0.000040300 -0.000435226 -0.000529954 9 6 0.002020437 0.001395978 -0.001565106 10 1 0.000288973 -0.000132059 -0.000017350 11 6 -0.001184838 0.000549281 -0.000676108 12 1 0.000262695 -0.000284934 0.000250222 13 1 -0.000214481 -0.000500954 0.000130807 14 6 0.000385082 -0.000039345 0.001401587 15 1 -0.000203176 -0.000298624 -0.000104571 16 1 -0.000248939 0.000161394 -0.000344403 ------------------------------------------------------------------- Cartesian Forces: Max 0.003074538 RMS 0.000986100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002253248 RMS 0.000590372 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -4.34D-04 DEPred=-3.65D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-01 DXNew= 3.3941D+00 1.4620D+00 Trust test= 1.19D+00 RLast= 4.87D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00145 0.00222 0.00310 0.01348 0.01611 Eigenvalues --- 0.02678 0.02709 0.02843 0.03051 0.04029 Eigenvalues --- 0.04160 0.05174 0.05375 0.09131 0.09297 Eigenvalues --- 0.12788 0.13617 0.14976 0.16000 0.16002 Eigenvalues --- 0.16039 0.16068 0.16342 0.20652 0.22029 Eigenvalues --- 0.22729 0.24493 0.28665 0.29868 0.34494 Eigenvalues --- 0.36999 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37242 0.37266 0.37604 0.38365 Eigenvalues --- 0.53943 0.64866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.95732594D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26218 -0.36405 0.10187 Iteration 1 RMS(Cart)= 0.05729019 RMS(Int)= 0.00090078 Iteration 2 RMS(Cart)= 0.00138836 RMS(Int)= 0.00004762 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00004761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05277 -0.00067 0.00005 -0.00138 -0.00133 2.05145 R2 2.05032 -0.00013 0.00013 -0.00054 -0.00042 2.04990 R3 2.94154 -0.00070 0.00014 -0.00089 -0.00074 2.94079 R4 2.84545 0.00210 -0.00027 0.00691 0.00664 2.85210 R5 2.05223 -0.00061 0.00002 -0.00122 -0.00120 2.05103 R6 2.04984 -0.00004 0.00013 -0.00037 -0.00024 2.04960 R7 2.84577 0.00225 0.00020 0.00528 0.00548 2.85125 R8 2.03347 0.00008 -0.00006 -0.00055 -0.00061 2.03287 R9 2.48602 0.00088 -0.00054 0.00178 0.00125 2.48727 R10 2.03326 0.00009 -0.00018 -0.00050 -0.00068 2.03259 R11 2.48628 0.00079 -0.00041 0.00148 0.00107 2.48735 R12 2.02903 -0.00024 -0.00005 -0.00058 -0.00064 2.02840 R13 2.03061 0.00027 -0.00005 0.00045 0.00039 2.03101 R14 2.03091 0.00016 -0.00007 0.00006 -0.00001 2.03090 R15 2.02907 -0.00026 0.00000 -0.00060 -0.00060 2.02846 A1 1.88056 -0.00006 0.00141 0.00226 0.00365 1.88422 A2 1.88879 0.00026 -0.00142 -0.00001 -0.00142 1.88737 A3 1.91525 0.00046 0.00045 0.00614 0.00659 1.92184 A4 1.90426 -0.00018 -0.00094 -0.00525 -0.00619 1.89808 A5 1.90914 0.00083 0.00029 0.00121 0.00147 1.91061 A6 1.96392 -0.00127 0.00024 -0.00415 -0.00391 1.96001 A7 1.89174 -0.00011 -0.00153 -0.00137 -0.00290 1.88884 A8 1.90397 -0.00083 -0.00074 -0.00550 -0.00624 1.89772 A9 1.95481 0.00065 -0.00112 0.00378 0.00266 1.95747 A10 1.88068 0.00031 0.00142 0.00399 0.00540 1.88608 A11 1.92246 -0.00052 0.00196 -0.00291 -0.00095 1.92151 A12 1.90859 0.00048 0.00009 0.00198 0.00207 1.91066 A13 2.01975 0.00103 0.00014 0.00599 0.00592 2.02566 A14 2.17944 -0.00136 -0.00069 -0.00622 -0.00711 2.17233 A15 2.08375 0.00034 0.00049 0.00114 0.00141 2.08516 A16 2.02249 0.00063 0.00005 0.00256 0.00260 2.02509 A17 2.17585 -0.00074 -0.00052 -0.00370 -0.00423 2.17162 A18 2.08473 0.00012 0.00058 0.00103 0.00161 2.08634 A19 2.12863 -0.00029 -0.00003 -0.00145 -0.00154 2.12708 A20 2.12814 -0.00012 -0.00071 -0.00167 -0.00245 2.12569 A21 2.02641 0.00042 0.00074 0.00320 0.00388 2.03029 A22 2.12725 -0.00002 -0.00086 -0.00113 -0.00201 2.12523 A23 2.12943 -0.00037 0.00015 -0.00195 -0.00182 2.12761 A24 2.02648 0.00039 0.00070 0.00318 0.00386 2.03034 D1 3.05317 0.00017 0.02376 0.06029 0.08405 3.13721 D2 -1.18672 0.00002 0.02419 0.06125 0.08545 -1.10128 D3 0.92867 0.00048 0.02307 0.06244 0.08551 1.01418 D4 -1.18835 0.00015 0.02414 0.06011 0.08424 -1.10411 D5 0.85494 0.00000 0.02457 0.06108 0.08564 0.94058 D6 2.97034 0.00046 0.02345 0.06227 0.08571 3.05604 D7 0.93392 0.00023 0.02401 0.05523 0.07925 1.01316 D8 2.97721 0.00008 0.02445 0.05619 0.08065 3.05786 D9 -1.19058 0.00054 0.02332 0.05738 0.08071 -1.10987 D10 -0.89957 0.00044 0.00836 0.02883 0.03721 -0.86235 D11 2.26631 0.00005 0.01958 -0.01539 0.00418 2.27049 D12 -2.95916 -0.00025 0.00621 0.02174 0.02796 -2.93120 D13 0.20671 -0.00064 0.01743 -0.02248 -0.00507 0.20164 D14 1.20454 0.00025 0.00703 0.03033 0.03737 1.24191 D15 -1.91278 -0.00014 0.01825 -0.01389 0.00434 -1.90843 D16 1.22976 0.00004 -0.01161 -0.03528 -0.04690 1.18286 D17 -1.89566 -0.00002 -0.01804 -0.02720 -0.04524 -1.94090 D18 -0.87702 0.00010 -0.01027 -0.03407 -0.04434 -0.92136 D19 2.28075 0.00004 -0.01671 -0.02599 -0.04268 2.23807 D20 -2.94070 -0.00026 -0.01321 -0.03840 -0.05162 -2.99232 D21 0.21707 -0.00032 -0.01964 -0.03032 -0.04997 0.16710 D22 3.11885 0.00037 -0.00904 0.03278 0.02371 -3.14063 D23 -0.01860 -0.00015 -0.00751 0.00996 0.00243 -0.01617 D24 0.00236 -0.00005 0.00255 -0.01300 -0.01042 -0.00806 D25 -3.13509 -0.00056 0.00409 -0.03582 -0.03170 3.11639 D26 -0.02919 0.00027 0.00268 0.00755 0.01024 -0.01895 D27 3.12061 0.00006 0.00621 -0.00744 -0.00123 3.11938 D28 3.12912 0.00020 -0.00394 0.01589 0.01195 3.14106 D29 -0.00427 -0.00001 -0.00042 0.00090 0.00048 -0.00380 Item Value Threshold Converged? Maximum Force 0.002253 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.142701 0.001800 NO RMS Displacement 0.057126 0.001200 NO Predicted change in Energy=-1.615850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504945 -0.288683 0.004267 2 1 0 0.002154 -1.217573 0.246121 3 1 0 -1.571249 -0.486388 -0.020516 4 6 0 -0.211925 0.733343 1.140648 5 1 0 -0.714689 1.664113 0.897973 6 1 0 -0.632538 0.355258 2.066121 7 6 0 -0.054631 0.212016 -1.346437 8 1 0 1.008554 0.250892 -1.505674 9 6 0 1.266436 0.974614 1.321653 10 1 0 1.763753 1.483989 0.515351 11 6 0 -0.868079 0.582644 -2.312530 12 1 0 -0.501822 0.932022 -3.259070 13 1 0 -1.936184 0.537271 -2.202047 14 6 0 1.960191 0.589231 2.371746 15 1 0 1.499837 0.078238 3.197551 16 1 0 3.016266 0.764931 2.449587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085578 0.000000 3 H 1.084761 1.755370 0.000000 4 C 1.556201 2.156868 2.164211 0.000000 5 H 2.157804 3.040212 2.490376 1.085356 0.000000 6 H 2.163836 2.487777 2.437951 1.084603 1.756252 7 C 1.509266 2.140839 2.132127 2.546000 2.753478 8 H 2.204936 2.497602 3.066702 2.953870 3.277847 9 C 2.543465 2.749701 3.462427 1.508816 2.140040 10 H 2.924135 3.236379 3.910471 2.204036 2.514264 11 C 2.501724 3.247273 2.624997 3.518194 3.391229 12 H 3.484178 4.142598 3.693751 4.413733 4.226379 13 H 2.756531 3.581921 2.437239 3.766314 3.517377 14 C 3.528823 3.408332 4.398971 2.500892 3.237648 15 H 3.788252 3.554310 4.484009 2.755021 3.564715 16 H 4.414592 4.227346 5.358406 3.483610 4.139573 6 7 8 9 10 6 H 0.000000 7 C 3.464109 0.000000 8 H 3.932149 1.075747 0.000000 9 C 2.131650 3.073350 2.929856 0.000000 10 H 3.069386 2.896669 2.485034 1.075598 0.000000 11 C 4.390874 1.316206 2.069500 4.232857 3.966847 12 H 5.357930 2.092021 2.412380 4.910354 4.436638 13 H 4.466529 2.092391 3.039479 4.781684 4.687223 14 C 2.621143 4.245785 4.006803 1.316249 2.070117 15 H 2.429793 4.804383 4.731965 2.092119 3.039735 16 H 3.691700 4.913850 4.465336 2.092393 2.413939 11 12 13 14 15 11 C 0.000000 12 H 1.073381 0.000000 13 H 1.074762 1.824971 0.000000 14 C 5.471892 6.155088 6.008662 0.000000 15 H 6.018509 6.813483 6.416589 1.074706 0.000000 16 H 6.148099 6.707729 6.798256 1.073417 1.824981 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 0.600029 0.747592 -0.501384 2 1 0 0.202844 0.743035 -1.511682 3 1 0 1.164330 1.664368 -0.367998 4 6 0 -0.599049 0.749399 0.490569 5 1 0 -0.203434 0.749440 1.501255 6 1 0 -1.165196 1.663922 0.350968 7 6 0 1.511002 -0.438172 -0.296502 8 1 0 1.118410 -1.393380 -0.597634 9 6 0 -1.506065 -0.439385 0.288977 10 1 0 -1.090141 -1.398625 0.541519 11 6 0 2.725352 -0.366453 0.206099 12 1 0 3.338683 -1.238173 0.332889 13 1 0 3.163023 0.570827 0.497756 14 6 0 -2.732684 -0.367877 -0.183044 15 1 0 -3.183722 0.571379 -0.446401 16 1 0 -3.336312 -1.243415 -0.328955 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9675182 1.6567311 1.5515597 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 216.5134117167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002607 0.000669 0.000021 Ang= -0.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722833. 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) = -231.691489399 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324182 0.000648996 0.001165680 2 1 -0.000041712 0.000171072 -0.000683656 3 1 0.000104499 0.000007371 -0.000006910 4 6 -0.000479707 -0.000490604 -0.000474296 5 1 0.000273467 0.000079221 0.000175763 6 1 -0.000087454 0.000295810 0.000079148 7 6 0.000566090 -0.001871303 -0.000804492 8 1 -0.000034681 0.000698242 0.000284165 9 6 0.000371198 -0.000091500 -0.000159703 10 1 -0.000068100 0.000420657 0.000195439 11 6 -0.000298075 -0.000684361 -0.000240783 12 1 -0.000027578 0.000438219 0.000144114 13 1 -0.000046269 0.000502359 0.000054224 14 6 0.000066235 -0.000492907 -0.000056264 15 1 0.000092025 0.000126506 0.000202656 16 1 -0.000065755 0.000242223 0.000124914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001871303 RMS 0.000461313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000864622 RMS 0.000279313 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.06D-04 DEPred=-1.62D-04 R= 6.59D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 3.3941D+00 8.5882D-01 Trust test= 6.59D-01 RLast= 2.86D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00143 0.00259 0.00298 0.01325 0.01778 Eigenvalues --- 0.02680 0.02732 0.03023 0.03306 0.04057 Eigenvalues --- 0.04190 0.05232 0.05387 0.09119 0.09622 Eigenvalues --- 0.12818 0.13249 0.15086 0.16000 0.16002 Eigenvalues --- 0.16011 0.16058 0.16402 0.20289 0.21983 Eigenvalues --- 0.22459 0.24786 0.28390 0.29024 0.34079 Eigenvalues --- 0.36945 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37240 0.37273 0.37337 0.38394 Eigenvalues --- 0.53941 0.64651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.82091131D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68990 0.43369 -0.22069 0.09710 Iteration 1 RMS(Cart)= 0.01173688 RMS(Int)= 0.00010416 Iteration 2 RMS(Cart)= 0.00011838 RMS(Int)= 0.00000868 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05145 -0.00032 0.00041 -0.00114 -0.00073 2.05072 R2 2.04990 -0.00010 0.00024 -0.00038 -0.00014 2.04976 R3 2.94079 0.00014 -0.00015 -0.00032 -0.00047 2.94032 R4 2.85210 0.00025 -0.00172 0.00316 0.00144 2.85354 R5 2.05103 -0.00010 0.00042 -0.00068 -0.00026 2.05076 R6 2.04960 0.00000 0.00018 -0.00011 0.00007 2.04967 R7 2.85125 0.00046 -0.00112 0.00283 0.00170 2.85295 R8 2.03287 -0.00005 0.00023 -0.00014 0.00008 2.03295 R9 2.48727 0.00033 -0.00064 0.00143 0.00080 2.48807 R10 2.03259 0.00002 0.00019 0.00009 0.00027 2.03286 R11 2.48735 0.00030 -0.00051 0.00119 0.00068 2.48803 R12 2.02840 0.00001 0.00017 -0.00020 -0.00003 2.02836 R13 2.03101 0.00003 -0.00009 0.00035 0.00026 2.03127 R14 2.03090 0.00006 0.00002 0.00026 0.00027 2.03117 R15 2.02846 -0.00002 0.00018 -0.00028 -0.00010 2.02836 A1 1.88422 0.00009 -0.00080 0.00008 -0.00073 1.88349 A2 1.88737 0.00027 -0.00011 0.00318 0.00307 1.89043 A3 1.92184 -0.00067 -0.00196 -0.00121 -0.00317 1.91866 A4 1.89808 -0.00026 0.00147 -0.00246 -0.00099 1.89709 A5 1.91061 -0.00017 -0.00007 0.00047 0.00042 1.91102 A6 1.96001 0.00073 0.00142 -0.00006 0.00137 1.96137 A7 1.88884 0.00003 0.00014 0.00130 0.00144 1.89029 A8 1.89772 -0.00017 0.00156 -0.00204 -0.00047 1.89725 A9 1.95747 0.00086 -0.00108 0.00505 0.00397 1.96144 A10 1.88608 0.00001 -0.00140 -0.00051 -0.00192 1.88416 A11 1.92151 -0.00050 0.00110 -0.00488 -0.00378 1.91772 A12 1.91066 -0.00026 -0.00034 0.00092 0.00058 1.91124 A13 2.02566 0.00010 -0.00164 0.00213 0.00052 2.02618 A14 2.17233 -0.00022 0.00186 -0.00286 -0.00097 2.17135 A15 2.08516 0.00013 -0.00032 0.00074 0.00045 2.08561 A16 2.02509 -0.00003 -0.00077 0.00065 -0.00014 2.02496 A17 2.17162 0.00009 0.00124 -0.00083 0.00039 2.17201 A18 2.08634 -0.00006 -0.00039 0.00027 -0.00014 2.08620 A19 2.12708 -0.00004 0.00047 -0.00063 -0.00018 2.12691 A20 2.12569 0.00016 0.00057 0.00067 0.00122 2.12691 A21 2.03029 -0.00011 -0.00100 0.00010 -0.00092 2.02937 A22 2.12523 0.00023 0.00036 0.00123 0.00159 2.12683 A23 2.12761 -0.00011 0.00065 -0.00128 -0.00063 2.12698 A24 2.03034 -0.00012 -0.00102 0.00006 -0.00096 2.02937 D1 3.13721 -0.00012 -0.01593 0.01182 -0.00410 3.13311 D2 -1.10128 -0.00019 -0.01666 0.01082 -0.00585 -1.10712 D3 1.01418 -0.00008 -0.01671 0.01383 -0.00288 1.01130 D4 -1.10411 -0.00002 -0.01616 0.01233 -0.00382 -1.10794 D5 0.94058 -0.00008 -0.01689 0.01132 -0.00557 0.93502 D6 3.05604 0.00003 -0.01694 0.01434 -0.00260 3.05344 D7 1.01316 0.00006 -0.01429 0.01120 -0.00309 1.01007 D8 3.05786 0.00000 -0.01503 0.01019 -0.00484 3.05302 D9 -1.10987 0.00011 -0.01508 0.01321 -0.00187 -1.11174 D10 -0.86235 -0.00052 -0.02137 0.00779 -0.01359 -0.87594 D11 2.27049 -0.00001 -0.00468 0.00920 0.00452 2.27501 D12 -2.93120 -0.00012 -0.01918 0.00814 -0.01105 -2.94225 D13 0.20164 0.00039 -0.00249 0.00954 0.00706 0.20870 D14 1.24191 -0.00015 -0.02194 0.01096 -0.01098 1.23093 D15 -1.90843 0.00036 -0.00525 0.01236 0.00712 -1.90131 D16 1.18286 0.00025 0.00370 0.02904 0.03273 1.21559 D17 -1.94090 0.00000 -0.00123 0.02267 0.02144 -1.91946 D18 -0.92136 -0.00002 0.00348 0.02740 0.03088 -0.89048 D19 2.23807 -0.00028 -0.00145 0.02103 0.01958 2.25765 D20 -2.99232 0.00043 0.00475 0.03040 0.03514 -2.95718 D21 0.16710 0.00017 -0.00018 0.02403 0.02385 0.19095 D22 -3.14063 -0.00066 -0.01220 -0.00426 -0.01645 3.12611 D23 -0.01617 0.00016 -0.00477 0.00558 0.00082 -0.01535 D24 -0.00806 -0.00013 0.00504 -0.00280 0.00223 -0.00583 D25 3.11639 0.00069 0.01247 0.00704 0.01951 3.13590 D26 -0.01895 -0.00003 -0.00046 0.00424 0.00378 -0.01517 D27 3.11938 0.00037 0.00492 0.00575 0.01068 3.13006 D28 3.14106 -0.00029 -0.00554 -0.00235 -0.00789 3.13318 D29 -0.00380 0.00011 -0.00015 -0.00083 -0.00098 -0.00478 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.055254 0.001800 NO RMS Displacement 0.011737 0.001200 NO Predicted change in Energy=-4.303190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505038 -0.289907 0.006248 2 1 0 0.000520 -1.218749 0.249775 3 1 0 -1.571519 -0.486502 -0.016491 4 6 0 -0.211326 0.737660 1.137097 5 1 0 -0.709841 1.669160 0.889127 6 1 0 -0.637046 0.366831 2.063215 7 6 0 -0.054266 0.201654 -1.348504 8 1 0 1.009036 0.248324 -1.505147 9 6 0 1.267038 0.980436 1.323503 10 1 0 1.761480 1.513228 0.530481 11 6 0 -0.868687 0.574091 -2.313657 12 1 0 -0.502902 0.930659 -3.257676 13 1 0 -1.936973 0.538148 -2.200144 14 6 0 1.961436 0.580889 2.368316 15 1 0 1.504168 0.052667 3.185134 16 1 0 3.015048 0.767329 2.453465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085193 0.000000 3 H 1.084688 1.754535 0.000000 4 C 1.555951 2.158647 2.163208 0.000000 5 H 2.158555 3.041941 2.491889 1.085218 0.000000 6 H 2.163295 2.491811 2.434461 1.084641 1.754948 7 C 1.510027 2.138935 2.133043 2.547584 2.755057 8 H 2.205998 2.499832 3.068441 2.951303 3.271980 9 C 2.547389 2.755608 3.464809 1.509717 2.138007 10 H 2.943335 3.262434 3.925173 2.204870 2.502072 11 C 2.502137 3.246688 2.625985 3.516615 3.388544 12 H 3.484678 4.144346 3.695343 4.408661 4.217129 13 H 2.757586 3.583668 2.439632 3.762293 3.511216 14 C 3.524365 3.401780 4.394133 2.502273 3.241613 15 H 3.776187 3.534655 4.472244 2.758005 3.575827 16 H 4.415612 4.229436 5.358113 3.484708 4.139474 6 7 8 9 10 6 H 0.000000 7 C 3.465075 0.000000 8 H 3.931518 1.075791 0.000000 9 C 2.132890 3.080904 2.933226 0.000000 10 H 3.068619 2.923653 2.511959 1.075743 0.000000 11 C 4.387895 1.316628 2.070182 4.237378 3.986085 12 H 5.352362 2.092285 2.413067 4.911453 4.451623 13 H 4.460425 2.093586 3.040722 4.783032 4.699537 14 C 2.625075 4.245189 4.002672 1.316610 2.070477 15 H 2.437663 4.796331 4.720400 2.093480 3.040827 16 H 3.694656 4.918907 4.468116 2.092311 2.413641 11 12 13 14 15 11 C 0.000000 12 H 1.073364 0.000000 13 H 1.074901 1.824554 0.000000 14 C 5.470879 6.151999 6.005852 0.000000 15 H 6.011574 6.805072 6.409241 1.074851 0.000000 16 H 6.151925 6.709678 6.799346 1.073363 1.824511 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 0.598899 0.748739 -0.499289 2 1 0 0.201776 0.747371 -1.509207 3 1 0 1.162202 1.665689 -0.363491 4 6 0 -0.596859 0.745916 0.496270 5 1 0 -0.199578 0.738544 1.506127 6 1 0 -1.160571 1.663279 0.365424 7 6 0 1.512518 -0.437544 -0.303813 8 1 0 1.116411 -1.393408 -0.598346 9 6 0 -1.509617 -0.439681 0.295071 10 1 0 -1.106471 -1.397930 0.571574 11 6 0 2.726105 -0.366650 0.201846 12 1 0 3.336077 -1.239657 0.335643 13 1 0 3.161249 0.568698 0.503817 14 6 0 -2.730583 -0.365372 -0.191943 15 1 0 -3.173103 0.572947 -0.473081 16 1 0 -3.340768 -1.237987 -0.327313 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9379521 1.6554719 1.5519906 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 216.4346504931 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001288 0.000021 0.000256 Ang= -0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722833. 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) = -231.691527986 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 -0.000073996 0.000282226 0.000245908 2 1 0.000077178 0.000046978 -0.000063473 3 1 0.000045023 0.000025148 -0.000162971 4 6 -0.000027217 -0.000427814 -0.000252771 5 1 0.000025172 -0.000002526 -0.000040650 6 1 0.000111979 0.000096394 0.000073389 7 6 -0.000198804 -0.000098307 -0.000237371 8 1 -0.000069618 -0.000037520 0.000109157 9 6 0.000092043 0.000172409 0.000352462 10 1 -0.000011457 -0.000062876 0.000009180 11 6 0.000045728 0.000225893 0.000342065 12 1 0.000024216 -0.000066873 -0.000075045 13 1 0.000093791 -0.000151654 -0.000031053 14 6 -0.000186824 -0.000040978 -0.000191127 15 1 -0.000004219 0.000049970 -0.000051174 16 1 0.000057005 -0.000010470 -0.000026526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427814 RMS 0.000147927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283575 RMS 0.000083453 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -3.86D-05 DEPred=-4.30D-05 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 7.93D-02 DXNew= 3.3941D+00 2.3794D-01 Trust test= 8.97D-01 RLast= 7.93D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00147 0.00241 0.00295 0.01365 0.01773 Eigenvalues --- 0.02693 0.02737 0.03031 0.03906 0.04060 Eigenvalues --- 0.04133 0.05284 0.05352 0.09145 0.09445 Eigenvalues --- 0.12831 0.13696 0.15120 0.15991 0.16000 Eigenvalues --- 0.16022 0.16114 0.16378 0.20266 0.21952 Eigenvalues --- 0.22334 0.24347 0.28394 0.28871 0.34749 Eigenvalues --- 0.36894 0.37200 0.37230 0.37230 0.37231 Eigenvalues --- 0.37235 0.37256 0.37262 0.37398 0.38378 Eigenvalues --- 0.53939 0.65245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.18978000D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88062 0.07355 0.04515 -0.01456 0.01524 Iteration 1 RMS(Cart)= 0.00574620 RMS(Int)= 0.00001525 Iteration 2 RMS(Cart)= 0.00002240 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05072 -0.00002 0.00014 -0.00017 -0.00003 2.05069 R2 2.04976 -0.00005 0.00005 -0.00012 -0.00007 2.04970 R3 2.94032 -0.00023 -0.00005 -0.00085 -0.00091 2.93941 R4 2.85354 -0.00017 -0.00033 -0.00025 -0.00058 2.85296 R5 2.05076 0.00000 0.00010 -0.00005 0.00004 2.05081 R6 2.04967 -0.00001 0.00002 0.00000 0.00002 2.04969 R7 2.85295 -0.00002 -0.00030 0.00017 -0.00013 2.85282 R8 2.03295 -0.00009 0.00004 -0.00019 -0.00015 2.03280 R9 2.48807 -0.00027 -0.00015 -0.00031 -0.00046 2.48760 R10 2.03286 -0.00004 0.00002 -0.00005 -0.00003 2.03283 R11 2.48803 -0.00028 -0.00013 -0.00036 -0.00049 2.48755 R12 2.02836 0.00005 0.00003 0.00010 0.00014 2.02850 R13 2.03127 -0.00009 -0.00003 -0.00015 -0.00018 2.03109 R14 2.03117 -0.00006 -0.00002 -0.00009 -0.00011 2.03107 R15 2.02836 0.00005 0.00004 0.00009 0.00013 2.02849 A1 1.88349 0.00004 -0.00019 0.00068 0.00049 1.88398 A2 1.89043 -0.00003 -0.00026 0.00025 -0.00001 1.89042 A3 1.91866 -0.00005 0.00003 -0.00126 -0.00122 1.91744 A4 1.89709 0.00012 0.00040 0.00084 0.00124 1.89833 A5 1.91102 -0.00012 -0.00004 -0.00057 -0.00061 1.91041 A6 1.96137 0.00004 0.00004 0.00012 0.00016 1.96153 A7 1.89029 -0.00006 -0.00005 -0.00013 -0.00018 1.89011 A8 1.89725 0.00012 0.00034 0.00083 0.00117 1.89842 A9 1.96144 0.00007 -0.00051 0.00097 0.00046 1.96190 A10 1.88416 0.00001 -0.00015 0.00001 -0.00014 1.88403 A11 1.91772 -0.00002 0.00045 -0.00108 -0.00063 1.91710 A12 1.91124 -0.00013 -0.00008 -0.00060 -0.00069 1.91055 A13 2.02618 -0.00012 -0.00029 -0.00050 -0.00079 2.02540 A14 2.17135 0.00002 0.00044 -0.00024 0.00020 2.17155 A15 2.08561 0.00009 -0.00016 0.00072 0.00057 2.08619 A16 2.02496 0.00001 -0.00010 -0.00005 -0.00015 2.02480 A17 2.17201 -0.00002 0.00020 -0.00013 0.00007 2.17208 A18 2.08620 0.00001 -0.00011 0.00016 0.00005 2.08626 A19 2.12691 0.00001 0.00009 0.00003 0.00012 2.12703 A20 2.12691 -0.00004 0.00001 -0.00005 -0.00004 2.12687 A21 2.02937 0.00003 -0.00012 0.00003 -0.00009 2.02928 A22 2.12683 -0.00003 -0.00005 0.00010 0.00005 2.12688 A23 2.12698 0.00000 0.00016 -0.00015 0.00001 2.12699 A24 2.02937 0.00003 -0.00011 0.00005 -0.00007 2.02931 D1 3.13311 -0.00007 -0.00376 0.00282 -0.00094 3.13217 D2 -1.10712 -0.00002 -0.00378 0.00321 -0.00057 -1.10770 D3 1.01130 -0.00006 -0.00397 0.00364 -0.00033 1.01097 D4 -1.10794 0.00003 -0.00391 0.00422 0.00031 -1.10763 D5 0.93502 0.00008 -0.00393 0.00461 0.00068 0.93570 D6 3.05344 0.00004 -0.00413 0.00505 0.00092 3.05437 D7 1.01007 -0.00001 -0.00365 0.00415 0.00050 1.01057 D8 3.05302 0.00004 -0.00367 0.00454 0.00087 3.05389 D9 -1.11174 0.00000 -0.00386 0.00498 0.00111 -1.11063 D10 -0.87594 -0.00002 -0.00446 -0.00338 -0.00784 -0.88378 D11 2.27501 -0.00002 -0.00477 -0.00120 -0.00597 2.26904 D12 -2.94225 0.00003 -0.00422 -0.00312 -0.00734 -2.94958 D13 0.20870 0.00004 -0.00453 -0.00094 -0.00547 0.20323 D14 1.23093 -0.00007 -0.00474 -0.00386 -0.00860 1.22233 D15 -1.90131 -0.00006 -0.00505 -0.00168 -0.00673 -1.90804 D16 1.21559 -0.00007 -0.00343 0.00667 0.00325 1.21884 D17 -1.91946 0.00000 -0.00257 0.00968 0.00711 -1.91235 D18 -0.89048 -0.00003 -0.00334 0.00694 0.00360 -0.88688 D19 2.25765 0.00003 -0.00249 0.00995 0.00746 2.26511 D20 -2.95718 0.00004 -0.00338 0.00794 0.00456 -2.95262 D21 0.19095 0.00010 -0.00253 0.01095 0.00842 0.19937 D22 3.12611 0.00007 0.00072 0.00048 0.00120 3.12730 D23 -0.01535 -0.00013 -0.00034 -0.00392 -0.00426 -0.01961 D24 -0.00583 0.00008 0.00040 0.00273 0.00313 -0.00270 D25 3.13590 -0.00013 -0.00066 -0.00166 -0.00232 3.13357 D26 -0.01517 -0.00005 -0.00047 -0.00228 -0.00275 -0.01791 D27 3.13006 -0.00006 -0.00072 -0.00178 -0.00251 3.12755 D28 3.13318 0.00002 0.00041 0.00083 0.00124 3.13442 D29 -0.00478 0.00001 0.00016 0.00132 0.00148 -0.00330 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.022951 0.001800 NO RMS Displacement 0.005747 0.001200 NO Predicted change in Energy=-2.486184D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506141 -0.286673 0.007599 2 1 0 -0.000399 -1.215560 0.250509 3 1 0 -1.572567 -0.483209 -0.016520 4 6 0 -0.211994 0.740154 1.138348 5 1 0 -0.709982 1.671957 0.890356 6 1 0 -0.637295 0.370239 2.065035 7 6 0 -0.054469 0.204296 -1.346728 8 1 0 1.009037 0.257396 -1.499340 9 6 0 1.266264 0.983046 1.324891 10 1 0 1.759893 1.518894 0.533448 11 6 0 -0.867919 0.570658 -2.314685 12 1 0 -0.501413 0.926134 -3.258918 13 1 0 -1.936218 0.526003 -2.205370 14 6 0 1.962158 0.576696 2.365754 15 1 0 1.505997 0.044249 3.180372 16 1 0 3.016177 0.761638 2.449994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085178 0.000000 3 H 1.084653 1.754809 0.000000 4 C 1.555471 2.158205 2.163677 0.000000 5 H 2.158018 3.041491 2.492232 1.085242 0.000000 6 H 2.163742 2.492569 2.436387 1.084650 1.754886 7 C 1.509721 2.137775 2.132308 2.547070 2.754682 8 H 2.205139 2.500106 3.067887 2.946417 3.265984 9 C 2.547325 2.755468 3.465292 1.509649 2.137514 10 H 2.944741 3.264341 3.926343 2.204694 2.500218 11 C 2.501780 3.243977 2.624638 3.518864 3.392652 12 H 3.484401 4.141732 3.694152 4.410703 4.220927 13 H 2.757316 3.579354 2.437584 3.768191 3.521418 14 C 3.521194 3.396775 4.392370 2.502036 3.242951 15 H 3.771565 3.527102 4.469440 2.757832 3.578291 16 H 4.412593 4.224546 5.356297 3.484533 4.140702 6 7 8 9 10 6 H 0.000000 7 C 3.465162 0.000000 8 H 3.927838 1.075711 0.000000 9 C 2.132341 3.080315 2.927288 0.000000 10 H 3.067845 2.924917 2.507467 1.075725 0.000000 11 C 4.390365 1.316383 2.070238 4.239259 3.989537 12 H 5.354620 2.092194 2.413458 4.913169 4.454987 13 H 4.466299 2.093261 3.040584 4.788269 4.706186 14 C 2.624921 4.241225 3.993663 1.316353 2.070264 15 H 2.438021 4.791169 4.710850 2.093232 3.040599 16 H 3.694488 4.914733 4.458712 2.092146 2.413470 11 12 13 14 15 11 C 0.000000 12 H 1.073436 0.000000 13 H 1.074805 1.824481 0.000000 14 C 5.469542 6.150465 6.007918 0.000000 15 H 6.009013 6.802343 6.409926 1.074795 0.000000 16 H 6.150191 6.707621 6.801041 1.073432 1.824484 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 0.598239 0.748115 -0.497738 2 1 0 0.201479 0.744289 -1.507777 3 1 0 1.162796 1.664547 -0.363946 4 6 0 -0.597515 0.747248 0.497080 5 1 0 -0.200416 0.741361 1.507043 6 1 0 -1.161921 1.664047 0.365211 7 6 0 1.510998 -0.438188 -0.300718 8 1 0 1.110747 -1.394789 -0.586846 9 6 0 -1.510467 -0.438558 0.298523 10 1 0 -1.108556 -1.395787 0.580238 11 6 0 2.726999 -0.366659 0.198369 12 1 0 3.336808 -1.239800 0.332617 13 1 0 3.166493 0.569906 0.489736 14 6 0 -2.728319 -0.366185 -0.195829 15 1 0 -3.169133 0.570925 -0.483392 16 1 0 -3.337904 -1.239334 -0.331006 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9380158 1.6562207 1.5525160 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 216.4672401576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000662 -0.000002 0.000015 Ang= 0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722833. 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) = -231.691529957 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 0.000025079 -0.000039359 0.000106609 2 1 0.000012787 -0.000025125 0.000038730 3 1 0.000027064 0.000019382 -0.000010971 4 6 -0.000147041 0.000008259 -0.000027161 5 1 -0.000034063 -0.000015419 -0.000002022 6 1 0.000027030 0.000004849 -0.000011679 7 6 0.000017048 0.000212903 0.000023797 8 1 -0.000023986 -0.000052983 -0.000004593 9 6 0.000088230 -0.000085118 -0.000166233 10 1 0.000001387 0.000035525 0.000061266 11 6 -0.000046019 -0.000121371 -0.000132414 12 1 0.000013579 0.000021225 0.000011110 13 1 0.000021878 0.000036844 0.000043794 14 6 0.000036405 -0.000021090 0.000099571 15 1 -0.000021519 0.000011860 -0.000019414 16 1 0.000002141 0.000009616 -0.000010392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212903 RMS 0.000063051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098272 RMS 0.000032526 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 8 9 10 11 DE= -1.97D-06 DEPred=-2.49D-06 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 3.3941D+00 7.2717D-02 Trust test= 7.93D-01 RLast= 2.42D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00147 0.00205 0.00299 0.01525 0.01954 Eigenvalues --- 0.02690 0.02783 0.03099 0.03930 0.04097 Eigenvalues --- 0.04527 0.05296 0.05346 0.09158 0.09477 Eigenvalues --- 0.12814 0.13506 0.15049 0.15888 0.16000 Eigenvalues --- 0.16007 0.16043 0.16545 0.20206 0.22072 Eigenvalues --- 0.22378 0.23774 0.28690 0.28964 0.34554 Eigenvalues --- 0.36874 0.37207 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37260 0.37307 0.37384 0.38369 Eigenvalues --- 0.53946 0.65982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.91665092D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82137 0.17636 0.00220 -0.00864 0.00871 Iteration 1 RMS(Cart)= 0.00158373 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05069 0.00004 0.00000 0.00004 0.00004 2.05073 R2 2.04970 -0.00003 0.00001 -0.00011 -0.00010 2.04960 R3 2.93941 -0.00010 0.00013 -0.00055 -0.00042 2.93899 R4 2.85296 0.00008 0.00014 0.00001 0.00015 2.85311 R5 2.05081 0.00000 -0.00001 -0.00002 -0.00002 2.05079 R6 2.04969 -0.00002 0.00000 -0.00006 -0.00007 2.04962 R7 2.85282 0.00009 0.00005 0.00025 0.00030 2.85312 R8 2.03280 -0.00003 0.00003 -0.00013 -0.00009 2.03271 R9 2.48760 0.00005 0.00010 -0.00004 0.00006 2.48766 R10 2.03283 -0.00003 0.00002 -0.00010 -0.00008 2.03275 R11 2.48755 0.00006 0.00010 -0.00001 0.00009 2.48763 R12 2.02850 0.00000 -0.00002 0.00004 0.00002 2.02852 R13 2.03109 -0.00002 0.00004 -0.00012 -0.00008 2.03101 R14 2.03107 -0.00001 0.00002 -0.00007 -0.00005 2.03102 R15 2.02849 0.00000 -0.00002 0.00005 0.00002 2.02852 A1 1.88398 0.00001 -0.00016 0.00036 0.00020 1.88418 A2 1.89042 -0.00002 0.00005 -0.00014 -0.00008 1.89033 A3 1.91744 0.00003 0.00020 -0.00011 0.00009 1.91753 A4 1.89833 0.00000 -0.00019 0.00029 0.00010 1.89843 A5 1.91041 -0.00002 0.00012 -0.00040 -0.00028 1.91013 A6 1.96153 0.00000 -0.00003 0.00002 -0.00001 1.96152 A7 1.89011 0.00000 0.00008 -0.00001 0.00007 1.89017 A8 1.89842 0.00002 -0.00018 0.00025 0.00006 1.89848 A9 1.96190 -0.00006 -0.00004 -0.00017 -0.00020 1.96170 A10 1.88403 -0.00001 -0.00005 0.00009 0.00004 1.88407 A11 1.91710 0.00005 0.00005 0.00037 0.00041 1.91751 A12 1.91055 -0.00001 0.00014 -0.00051 -0.00038 1.91017 A13 2.02540 -0.00002 0.00014 -0.00032 -0.00018 2.02522 A14 2.17155 0.00002 -0.00001 0.00006 0.00005 2.17160 A15 2.08619 0.00000 -0.00013 0.00027 0.00014 2.08633 A16 2.02480 0.00006 0.00003 0.00027 0.00030 2.02511 A17 2.17208 -0.00006 0.00002 -0.00030 -0.00029 2.17179 A18 2.08626 0.00000 -0.00004 0.00004 0.00000 2.08626 A19 2.12703 0.00000 -0.00002 0.00003 0.00001 2.12704 A20 2.12687 -0.00003 0.00004 -0.00024 -0.00020 2.12666 A21 2.02928 0.00003 -0.00002 0.00021 0.00020 2.02948 A22 2.12688 -0.00003 0.00003 -0.00020 -0.00018 2.12670 A23 2.12699 0.00000 0.00000 -0.00001 -0.00002 2.12698 A24 2.02931 0.00003 -0.00002 0.00021 0.00019 2.02950 D1 3.13217 0.00002 -0.00069 0.00038 -0.00031 3.13186 D2 -1.10770 0.00002 -0.00080 0.00062 -0.00018 -1.10788 D3 1.01097 -0.00001 -0.00078 0.00003 -0.00075 1.01023 D4 -1.10763 0.00001 -0.00095 0.00089 -0.00007 -1.10769 D5 0.93570 0.00002 -0.00106 0.00112 0.00006 0.93576 D6 3.05437 -0.00002 -0.00104 0.00054 -0.00050 3.05386 D7 1.01057 -0.00001 -0.00096 0.00059 -0.00036 1.01021 D8 3.05389 0.00000 -0.00107 0.00083 -0.00024 3.05365 D9 -1.11063 -0.00004 -0.00105 0.00025 -0.00080 -1.11142 D10 -0.88378 0.00003 0.00020 0.00037 0.00057 -0.88321 D11 2.26904 -0.00001 -0.00047 -0.00111 -0.00158 2.26746 D12 -2.94958 0.00002 0.00020 0.00024 0.00044 -2.94915 D13 0.20323 -0.00003 -0.00046 -0.00124 -0.00170 0.20153 D14 1.22233 0.00002 0.00038 0.00014 0.00052 1.22285 D15 -1.90804 -0.00002 -0.00028 -0.00134 -0.00162 -1.90966 D16 1.21884 0.00003 -0.00064 0.00435 0.00372 1.22256 D17 -1.91235 0.00000 -0.00118 0.00324 0.00206 -1.91030 D18 -0.88688 0.00003 -0.00074 0.00422 0.00348 -0.88340 D19 2.26511 -0.00001 -0.00129 0.00311 0.00182 2.26693 D20 -2.95262 0.00001 -0.00080 0.00420 0.00341 -2.94922 D21 0.19937 -0.00002 -0.00134 0.00309 0.00174 0.20111 D22 3.12730 0.00000 0.00008 0.00055 0.00063 3.12794 D23 -0.01961 0.00007 0.00098 0.00083 0.00181 -0.01780 D24 -0.00270 -0.00004 -0.00061 -0.00097 -0.00158 -0.00428 D25 3.13357 0.00002 0.00029 -0.00069 -0.00040 3.13317 D26 -0.01791 0.00001 0.00049 0.00006 0.00055 -0.01736 D27 3.12755 0.00002 0.00033 0.00057 0.00090 3.12845 D28 3.13442 -0.00002 -0.00007 -0.00109 -0.00116 3.13326 D29 -0.00330 -0.00001 -0.00024 -0.00058 -0.00082 -0.00412 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006029 0.001800 NO RMS Displacement 0.001584 0.001200 NO Predicted change in Energy=-4.186004D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505857 -0.285865 0.007908 2 1 0 0.000269 -1.214521 0.251005 3 1 0 -1.572184 -0.482635 -0.016300 4 6 0 -0.211974 0.741108 1.138286 5 1 0 -0.710012 1.672819 0.890097 6 1 0 -0.637173 0.371366 2.065047 7 6 0 -0.054538 0.205091 -1.346627 8 1 0 1.008904 0.258033 -1.499383 9 6 0 1.266476 0.983584 1.325115 10 1 0 1.760012 1.522075 0.535467 11 6 0 -0.868249 0.569365 -2.315196 12 1 0 -0.501986 0.924366 -3.259714 13 1 0 -1.936451 0.524305 -2.205532 14 6 0 1.962150 0.575244 2.365404 15 1 0 1.505688 0.041059 3.178677 16 1 0 3.016055 0.760525 2.450492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085201 0.000000 3 H 1.084601 1.754912 0.000000 4 C 1.555248 2.157962 2.163513 0.000000 5 H 2.157864 3.041327 2.492163 1.085231 0.000000 6 H 2.163565 2.492412 2.436302 1.084614 1.754876 7 C 1.509799 2.137927 2.132132 2.546938 2.754415 8 H 2.205052 2.499924 3.067595 2.946388 3.265870 9 C 2.547096 2.754752 3.465138 1.509806 2.137941 10 H 2.946375 3.265972 3.927701 2.205001 2.499901 11 C 2.501911 3.243757 2.624338 3.519479 3.393605 12 H 3.484542 4.141527 3.693875 4.411360 4.221894 13 H 2.757226 3.578963 2.437080 3.768548 3.522237 14 C 3.519993 3.394543 4.391257 2.502028 3.243710 15 H 3.769213 3.523355 4.467150 2.757467 3.579046 16 H 4.411916 4.222974 5.355599 3.484599 4.141339 6 7 8 9 10 6 H 0.000000 7 C 3.465058 0.000000 8 H 3.927795 1.075661 0.000000 9 C 2.132179 3.080476 2.927551 0.000000 10 H 3.067611 2.927339 2.510493 1.075683 0.000000 11 C 4.390800 1.316414 2.070310 4.240341 3.992704 12 H 5.355106 2.092240 2.413618 4.914430 4.458395 13 H 4.466471 2.093135 3.040504 4.789066 4.708764 14 C 2.624550 4.240662 3.993229 1.316398 2.070270 15 H 2.437443 4.789529 4.709365 2.093148 3.040502 16 H 3.694061 4.914790 4.458998 2.092189 2.413487 11 12 13 14 15 11 C 0.000000 12 H 1.073447 0.000000 13 H 1.074762 1.824566 0.000000 14 C 5.469845 6.151081 6.007924 0.000000 15 H 6.008105 6.801755 6.408710 1.074768 0.000000 16 H 6.151108 6.708942 6.801594 1.073444 1.824580 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 0.597743 0.747505 -0.497550 2 1 0 0.200571 0.742761 -1.507448 3 1 0 1.162360 1.663962 -0.364615 4 6 0 -0.597526 0.747260 0.497501 5 1 0 -0.200181 0.741973 1.507360 6 1 0 -1.162054 1.663884 0.365225 7 6 0 1.510852 -0.438497 -0.299753 8 1 0 1.110745 -1.395242 -0.585412 9 6 0 -1.510814 -0.438545 0.299300 10 1 0 -1.110592 -1.395462 0.584304 11 6 0 2.727680 -0.366113 0.197274 12 1 0 3.337885 -1.238973 0.331638 13 1 0 3.166877 0.570848 0.487659 14 6 0 -2.727942 -0.365956 -0.196920 15 1 0 -3.167325 0.571101 -0.486739 16 1 0 -3.338243 -1.238776 -0.331088 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9408641 1.6560599 1.5524974 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 216.4668236871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 -0.000010 -0.000008 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722833. 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) = -231.691530307 A.U. after 9 cycles NFock= 9 Conv=0.15D-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 0.000003889 -0.000000431 0.000015443 2 1 -0.000005265 -0.000017092 0.000004126 3 1 -0.000010652 -0.000012039 0.000010590 4 6 -0.000035186 -0.000007073 0.000012457 5 1 0.000007207 0.000001762 0.000014207 6 1 -0.000007692 -0.000005836 0.000001362 7 6 0.000001817 -0.000016848 -0.000035322 8 1 0.000015402 0.000025882 -0.000001373 9 6 0.000009853 0.000064676 -0.000021705 10 1 0.000014481 -0.000018526 -0.000009487 11 6 0.000016376 -0.000008612 -0.000025227 12 1 0.000002072 -0.000003176 0.000012643 13 1 -0.000012865 0.000014575 0.000010903 14 6 0.000012610 0.000009616 0.000021285 15 1 -0.000005686 -0.000012062 0.000000087 16 1 -0.000006360 -0.000014819 -0.000009989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064676 RMS 0.000016762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045090 RMS 0.000012553 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -3.50D-07 DEPred=-4.19D-07 R= 8.36D-01 Trust test= 8.36D-01 RLast= 8.33D-03 DXMaxT set to 2.02D+00 ITU= 0 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00148 0.00193 0.00308 0.01680 0.02245 Eigenvalues --- 0.02684 0.02856 0.03056 0.03929 0.04076 Eigenvalues --- 0.04541 0.05296 0.05392 0.09163 0.09398 Eigenvalues --- 0.12855 0.13778 0.14661 0.15851 0.16000 Eigenvalues --- 0.16001 0.16051 0.16478 0.20110 0.21547 Eigenvalues --- 0.22333 0.24458 0.27689 0.28849 0.34916 Eigenvalues --- 0.36928 0.37196 0.37229 0.37230 0.37232 Eigenvalues --- 0.37233 0.37261 0.37310 0.37609 0.38492 Eigenvalues --- 0.53938 0.65972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.89505829D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84811 0.13474 0.02085 -0.00088 -0.00282 Iteration 1 RMS(Cart)= 0.00055226 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05073 0.00001 -0.00001 0.00005 0.00004 2.05077 R2 2.04960 0.00001 0.00001 0.00000 0.00001 2.04961 R3 2.93899 0.00002 0.00008 -0.00010 -0.00003 2.93897 R4 2.85311 0.00005 0.00001 0.00015 0.00016 2.85327 R5 2.05079 -0.00001 0.00000 0.00000 -0.00001 2.05078 R6 2.04962 0.00001 0.00001 0.00000 0.00001 2.04963 R7 2.85312 0.00003 -0.00002 0.00014 0.00012 2.85324 R8 2.03271 0.00002 0.00002 0.00000 0.00002 2.03272 R9 2.48766 0.00000 0.00001 -0.00002 -0.00001 2.48765 R10 2.03275 0.00000 0.00001 -0.00002 0.00000 2.03274 R11 2.48763 0.00001 0.00000 0.00002 0.00002 2.48765 R12 2.02852 -0.00001 -0.00001 -0.00001 -0.00002 2.02850 R13 2.03101 0.00001 0.00002 0.00000 0.00002 2.03102 R14 2.03102 0.00001 0.00001 0.00000 0.00001 2.03103 R15 2.02852 -0.00001 -0.00001 -0.00001 -0.00002 2.02850 A1 1.88418 -0.00001 -0.00003 -0.00004 -0.00007 1.88411 A2 1.89033 0.00001 0.00002 -0.00003 -0.00001 1.89033 A3 1.91753 0.00000 0.00001 -0.00001 0.00001 1.91754 A4 1.89843 0.00000 -0.00006 0.00009 0.00003 1.89845 A5 1.91013 0.00001 0.00006 -0.00002 0.00004 1.91017 A6 1.96152 -0.00001 -0.00001 0.00001 0.00000 1.96153 A7 1.89017 0.00002 -0.00001 0.00015 0.00014 1.89032 A8 1.89848 0.00000 -0.00005 0.00005 0.00000 1.89849 A9 1.96170 -0.00003 0.00004 -0.00018 -0.00013 1.96157 A10 1.88407 -0.00001 0.00000 -0.00001 -0.00001 1.88406 A11 1.91751 0.00000 -0.00007 0.00008 0.00001 1.91752 A12 1.91017 0.00002 0.00008 -0.00008 -0.00001 1.91017 A13 2.02522 0.00000 0.00006 -0.00006 0.00000 2.02521 A14 2.17160 0.00001 -0.00004 0.00007 0.00004 2.17164 A15 2.08633 -0.00001 -0.00003 -0.00001 -0.00004 2.08629 A16 2.02511 0.00002 -0.00004 0.00018 0.00014 2.02525 A17 2.17179 -0.00003 0.00003 -0.00018 -0.00015 2.17164 A18 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A19 2.12704 -0.00001 -0.00001 -0.00002 -0.00003 2.12701 A20 2.12666 0.00000 0.00003 -0.00007 -0.00004 2.12662 A21 2.02948 0.00001 -0.00002 0.00009 0.00007 2.02955 A22 2.12670 0.00000 0.00003 -0.00008 -0.00005 2.12665 A23 2.12698 0.00000 -0.00001 0.00000 0.00000 2.12698 A24 2.02950 0.00000 -0.00002 0.00008 0.00006 2.02955 D1 3.13186 0.00000 0.00029 0.00020 0.00048 3.13234 D2 -1.10788 0.00000 0.00026 0.00029 0.00055 -1.10733 D3 1.01023 0.00001 0.00035 0.00011 0.00046 1.01068 D4 -1.10769 -0.00001 0.00023 0.00017 0.00040 -1.10729 D5 0.93576 0.00000 0.00020 0.00027 0.00047 0.93623 D6 3.05386 0.00000 0.00029 0.00009 0.00038 3.05424 D7 1.01021 0.00000 0.00026 0.00022 0.00048 1.01068 D8 3.05365 0.00001 0.00023 0.00032 0.00055 3.05420 D9 -1.11142 0.00001 0.00032 0.00013 0.00045 -1.11097 D10 -0.88321 -0.00001 0.00010 -0.00086 -0.00076 -0.88397 D11 2.26746 0.00000 0.00037 -0.00082 -0.00045 2.26701 D12 -2.94915 -0.00001 0.00010 -0.00079 -0.00070 -2.94984 D13 0.20153 0.00000 0.00036 -0.00075 -0.00039 0.20114 D14 1.22285 -0.00001 0.00013 -0.00090 -0.00076 1.22209 D15 -1.90966 0.00000 0.00040 -0.00085 -0.00045 -1.91012 D16 1.22256 -0.00001 -0.00063 0.00032 -0.00031 1.22225 D17 -1.91030 0.00001 -0.00048 0.00105 0.00057 -1.90972 D18 -0.88340 -0.00001 -0.00060 0.00020 -0.00040 -0.88381 D19 2.26693 0.00001 -0.00045 0.00093 0.00048 2.26741 D20 -2.94922 -0.00001 -0.00061 0.00022 -0.00039 -2.94961 D21 0.20111 0.00000 -0.00046 0.00095 0.00049 0.20160 D22 3.12794 -0.00001 -0.00011 -0.00011 -0.00022 3.12771 D23 -0.01780 0.00001 -0.00019 0.00068 0.00049 -0.01731 D24 -0.00428 0.00000 0.00016 -0.00007 0.00010 -0.00418 D25 3.13317 0.00002 0.00008 0.00073 0.00081 3.13398 D26 -0.01736 0.00000 0.00001 -0.00026 -0.00026 -0.01762 D27 3.12845 -0.00002 -0.00006 -0.00081 -0.00087 3.12758 D28 3.13326 0.00002 0.00016 0.00049 0.00065 3.13391 D29 -0.00412 0.00000 0.00010 -0.00005 0.00004 -0.00408 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001687 0.001800 YES RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-6.298841D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0852 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5552 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5098 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0852 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0846 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5098 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0757 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3164 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0757 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3164 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0748 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9556 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3082 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8665 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7717 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.4424 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.387 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.299 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.7751 -DE/DX = 0.0 ! ! A9 A(1,4,9) 112.3972 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.9492 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.8654 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.4449 -DE/DX = 0.0 ! ! A13 A(1,7,8) 116.0364 -DE/DX = 0.0 ! ! A14 A(1,7,11) 124.4237 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.5379 -DE/DX = 0.0 ! ! A16 A(4,9,10) 116.03 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.4345 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.5336 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8704 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8488 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2805 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.851 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8669 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2817 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.4422 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -63.4769 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 57.8817 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -63.4661 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 53.6149 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 174.9735 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 57.8805 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 174.9614 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -63.6799 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -50.6042 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) 129.9161 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -168.9737 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) 11.5466 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 70.0641 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) -109.4156 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 70.0474 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) -109.4519 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -50.6152 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) 129.8856 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -168.9778 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) 11.523 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) 179.2177 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) -1.0198 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -0.245 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) 179.5175 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) -0.9946 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) 179.247 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 179.5225 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -0.2359 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505857 -0.285865 0.007908 2 1 0 0.000269 -1.214521 0.251005 3 1 0 -1.572184 -0.482635 -0.016300 4 6 0 -0.211974 0.741108 1.138286 5 1 0 -0.710012 1.672819 0.890097 6 1 0 -0.637173 0.371366 2.065047 7 6 0 -0.054538 0.205091 -1.346627 8 1 0 1.008904 0.258033 -1.499383 9 6 0 1.266476 0.983584 1.325115 10 1 0 1.760012 1.522075 0.535467 11 6 0 -0.868249 0.569365 -2.315196 12 1 0 -0.501986 0.924366 -3.259714 13 1 0 -1.936451 0.524305 -2.205532 14 6 0 1.962150 0.575244 2.365404 15 1 0 1.505688 0.041059 3.178677 16 1 0 3.016055 0.760525 2.450492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085201 0.000000 3 H 1.084601 1.754912 0.000000 4 C 1.555248 2.157962 2.163513 0.000000 5 H 2.157864 3.041327 2.492163 1.085231 0.000000 6 H 2.163565 2.492412 2.436302 1.084614 1.754876 7 C 1.509799 2.137927 2.132132 2.546938 2.754415 8 H 2.205052 2.499924 3.067595 2.946388 3.265870 9 C 2.547096 2.754752 3.465138 1.509806 2.137941 10 H 2.946375 3.265972 3.927701 2.205001 2.499901 11 C 2.501911 3.243757 2.624338 3.519479 3.393605 12 H 3.484542 4.141527 3.693875 4.411360 4.221894 13 H 2.757226 3.578963 2.437080 3.768548 3.522237 14 C 3.519993 3.394543 4.391257 2.502028 3.243710 15 H 3.769213 3.523355 4.467150 2.757467 3.579046 16 H 4.411916 4.222974 5.355599 3.484599 4.141339 6 7 8 9 10 6 H 0.000000 7 C 3.465058 0.000000 8 H 3.927795 1.075661 0.000000 9 C 2.132179 3.080476 2.927551 0.000000 10 H 3.067611 2.927339 2.510493 1.075683 0.000000 11 C 4.390800 1.316414 2.070310 4.240341 3.992704 12 H 5.355106 2.092240 2.413618 4.914430 4.458395 13 H 4.466471 2.093135 3.040504 4.789066 4.708764 14 C 2.624550 4.240662 3.993229 1.316398 2.070270 15 H 2.437443 4.789529 4.709365 2.093148 3.040502 16 H 3.694061 4.914790 4.458998 2.092189 2.413487 11 12 13 14 15 11 C 0.000000 12 H 1.073447 0.000000 13 H 1.074762 1.824566 0.000000 14 C 5.469845 6.151081 6.007924 0.000000 15 H 6.008105 6.801755 6.408710 1.074768 0.000000 16 H 6.151108 6.708942 6.801594 1.073444 1.824580 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 0.597743 0.747505 -0.497550 2 1 0 0.200571 0.742761 -1.507448 3 1 0 1.162360 1.663962 -0.364615 4 6 0 -0.597526 0.747260 0.497501 5 1 0 -0.200181 0.741973 1.507360 6 1 0 -1.162054 1.663884 0.365225 7 6 0 1.510852 -0.438497 -0.299753 8 1 0 1.110745 -1.395242 -0.585412 9 6 0 -1.510814 -0.438545 0.299300 10 1 0 -1.110592 -1.395462 0.584304 11 6 0 2.727680 -0.366113 0.197274 12 1 0 3.337885 -1.238973 0.331638 13 1 0 3.166877 0.570848 0.487659 14 6 0 -2.727942 -0.365956 -0.196920 15 1 0 -3.167325 0.571101 -0.486739 16 1 0 -3.338243 -1.238776 -0.331088 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9408641 1.6560599 1.5524974 ********************************************************************** 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 -- -11.17194 -11.17194 -11.16800 -11.16784 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09952 -1.05164 -0.97618 -0.86653 Alpha occ. eigenvalues -- -0.77537 -0.73717 -0.65879 -0.64044 -0.61206 Alpha occ. eigenvalues -- -0.56502 -0.55839 -0.53462 -0.50902 -0.47434 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18512 0.18929 0.28324 0.29466 0.31105 Alpha virt. eigenvalues -- 0.32004 0.33534 0.34622 0.36222 0.37547 Alpha virt. eigenvalues -- 0.38048 0.39774 0.45088 0.49789 0.52814 Alpha virt. eigenvalues -- 0.58397 0.61659 0.85081 0.89125 0.94310 Alpha virt. eigenvalues -- 0.94644 0.98748 1.01038 1.02240 1.03409 Alpha virt. eigenvalues -- 1.09214 1.09388 1.11380 1.11963 1.13217 Alpha virt. eigenvalues -- 1.19803 1.20939 1.28294 1.30803 1.33160 Alpha virt. eigenvalues -- 1.34872 1.37779 1.39428 1.41410 1.43202 Alpha virt. eigenvalues -- 1.43668 1.45673 1.63142 1.64852 1.67814 Alpha virt. eigenvalues -- 1.72742 1.76913 1.99123 2.09030 2.35754 Alpha virt. eigenvalues -- 2.49758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.453005 0.382235 0.391630 0.249672 -0.048050 -0.039387 2 H 0.382235 0.503016 -0.022042 -0.048028 0.003402 -0.000589 3 H 0.391630 -0.022042 0.496394 -0.039397 -0.000589 -0.002242 4 C 0.249672 -0.048028 -0.039397 5.453023 0.382234 0.391622 5 H -0.048050 0.003402 -0.000589 0.382234 0.503036 -0.022049 6 H -0.039387 -0.000589 -0.002242 0.391622 -0.022049 0.496404 7 C 0.269543 -0.046032 -0.050755 -0.089748 -0.000137 0.003777 8 H -0.038326 -0.000702 0.002160 -0.000599 0.000242 -0.000032 9 C -0.089699 -0.000137 0.003776 0.269526 -0.046033 -0.050750 10 H -0.000599 0.000242 -0.000032 -0.038338 -0.000702 0.002161 11 C -0.081049 0.001477 0.001129 0.000614 0.001361 -0.000035 12 H 0.002589 -0.000060 0.000060 -0.000067 -0.000012 0.000001 13 H -0.001878 0.000056 0.002310 0.000052 0.000085 -0.000002 14 C 0.000615 0.001357 -0.000035 -0.081007 0.001473 0.001130 15 H 0.000052 0.000085 -0.000002 -0.001875 0.000056 0.002310 16 H -0.000067 -0.000012 0.000001 0.002588 -0.000060 0.000060 7 8 9 10 11 12 1 C 0.269543 -0.038326 -0.089699 -0.000599 -0.081049 0.002589 2 H -0.046032 -0.000702 -0.000137 0.000242 0.001477 -0.000060 3 H -0.050755 0.002160 0.003776 -0.000032 0.001129 0.000060 4 C -0.089748 -0.000599 0.269526 -0.038338 0.000614 -0.000067 5 H -0.000137 0.000242 -0.046033 -0.000702 0.001361 -0.000012 6 H 0.003777 -0.000032 -0.050750 0.002161 -0.000035 0.000001 7 C 5.292972 0.398317 0.000250 0.001727 0.541325 -0.051302 8 H 0.398317 0.454043 0.001725 0.000275 -0.041769 -0.001997 9 C 0.000250 0.001725 5.292889 0.398316 0.000114 0.000002 10 H 0.001727 0.000275 0.398316 0.454080 0.000110 -0.000002 11 C 0.541325 -0.041769 0.000114 0.000110 5.196548 0.396480 12 H -0.051302 -0.001997 0.000002 -0.000002 0.396480 0.466166 13 H -0.054869 0.002279 0.000000 0.000000 0.399744 -0.021696 14 C 0.000114 0.000110 0.541346 -0.041780 0.000000 0.000000 15 H 0.000000 0.000000 -0.054864 0.002280 0.000000 0.000000 16 H 0.000002 -0.000002 -0.051311 -0.001998 0.000000 0.000000 13 14 15 16 1 C -0.001878 0.000615 0.000052 -0.000067 2 H 0.000056 0.001357 0.000085 -0.000012 3 H 0.002310 -0.000035 -0.000002 0.000001 4 C 0.000052 -0.081007 -0.001875 0.002588 5 H 0.000085 0.001473 0.000056 -0.000060 6 H -0.000002 0.001130 0.002310 0.000060 7 C -0.054869 0.000114 0.000000 0.000002 8 H 0.002279 0.000110 0.000000 -0.000002 9 C 0.000000 0.541346 -0.054864 -0.051311 10 H 0.000000 -0.041780 0.002280 -0.001998 11 C 0.399744 0.000000 0.000000 0.000000 12 H -0.021696 0.000000 0.000000 0.000000 13 H 0.469891 0.000000 0.000000 0.000000 14 C 0.000000 5.196523 0.399738 0.396487 15 H 0.000000 0.399738 0.469885 -0.021694 16 H 0.000000 0.396487 -0.021694 0.466164 Mulliken charges: 1 1 C -0.450285 2 H 0.225733 3 H 0.217635 4 C -0.450272 5 H 0.225742 6 H 0.217623 7 C -0.215183 8 H 0.224275 9 C -0.215150 10 H 0.224262 11 C -0.416048 12 H 0.209838 13 H 0.204027 14 C -0.416070 15 H 0.204030 16 H 0.209842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006917 4 C -0.006908 7 C 0.009093 9 C 0.009113 11 C -0.002183 14 C -0.002198 Electronic spatial extent (au): = 815.9305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1281 Z= 0.0003 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8361 YY= -36.5665 ZZ= -41.5250 XY= -0.0003 XZ= 2.1757 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1398 YY= 2.4094 ZZ= -2.5492 XY= -0.0003 XZ= 2.1757 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0111 YYY= -1.6779 ZZZ= -0.0006 XYY= -0.0002 XXY= -0.4888 XXZ= 0.0072 XZZ= 0.0039 YZZ= 1.2933 YYZ= -0.0001 XYZ= 0.7508 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4895 YYYY= -147.2536 ZZZZ= -92.3466 XXXY= -0.0027 XXXZ= 35.1869 YYYX= -0.0014 YYYZ= 0.0039 ZZZX= 2.2314 ZZZY= 0.0003 XXYY= -156.3912 XXZZ= -180.4550 YYZZ= -42.6910 XXYZ= 0.0004 YYXZ= 1.9325 ZZXY= -0.0014 N-N= 2.164668236871D+02 E-N=-9.711210196714D+02 KE= 2.312819445896D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RHF|3-21G|C6H10|XO213|23-Nov-2015| 0||# opt freq hf/3-21g geom=connectivity integral=grid=ultrafine||Titl e Card Required||0,1|C,-0.5058565044,-0.2858649715,0.0079082658|H,0.00 02686138,-1.2145212174,0.2510049383|H,-1.5721838667,-0.4826351098,-0.0 163002115|C,-0.2119738286,0.7411077711,1.1382864211|H,-0.7100124736,1. 6728187755,0.8900968756|H,-0.637173115,0.3713662601,2.0650466352|C,-0. 0545382584,0.2050912624,-1.346627007|H,1.0089042995,0.258033372,-1.499 3831574|C,1.2664757729,0.9835842895,1.3251150495|H,1.7600118957,1.5220 745143,0.5354667096|C,-0.8682488283,0.569364757,-2.3151959538|H,-0.501 9855951,0.9243662516,-3.2597139672|H,-1.9364513584,0.5243053153,-2.205 5324148|C,1.9621504294,0.5752444097,2.3654035268|H,1.5056878137,0.0410 590018,3.1786772767|H,3.0160546236,0.7605246083,2.4504915631||Version= EM64W-G09RevD.01|State=1-A|HF=-231.6915303|RMSD=1.528e-009|RMSF=1.676e -005|Dipole=-0.0410298,-0.0154994,0.0248395|Quadrupole=1.5241466,-1.74 67347,0.2225882,0.2680238,-0.2733319,-1.778766|PG=C01 [X(C6H10)]||@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 23 14:26:19 2015. 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=2,75=-5,116=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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5058565044,-0.2858649715,0.0079082658 H,0,0.0002686138,-1.2145212174,0.2510049383 H,0,-1.5721838667,-0.4826351098,-0.0163002115 C,0,-0.2119738286,0.7411077711,1.1382864211 H,0,-0.7100124736,1.6728187755,0.8900968756 H,0,-0.637173115,0.3713662601,2.0650466352 C,0,-0.0545382584,0.2050912624,-1.346627007 H,0,1.0089042995,0.258033372,-1.4993831574 C,0,1.2664757729,0.9835842895,1.3251150495 H,0,1.7600118957,1.5220745143,0.5354667096 C,0,-0.8682488283,0.569364757,-2.3151959538 H,0,-0.5019855951,0.9243662516,-3.2597139672 H,0,-1.9364513584,0.5243053153,-2.2055324148 C,0,1.9621504294,0.5752444097,2.3654035268 H,0,1.5056878137,0.0410590018,3.1786772767 H,0,3.0160546236,0.7605246083,2.4504915631 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0852 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0846 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5552 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5098 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0852 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0846 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.5098 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0757 calculate D2E/DX2 analytically ! ! R9 R(7,11) 1.3164 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0757 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.3164 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0748 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0748 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0734 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.9556 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3082 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.8665 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7717 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 109.4424 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 112.387 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 108.299 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 108.7751 calculate D2E/DX2 analytically ! ! A9 A(1,4,9) 112.3972 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 107.9492 calculate D2E/DX2 analytically ! ! A11 A(5,4,9) 109.8654 calculate D2E/DX2 analytically ! ! A12 A(6,4,9) 109.4449 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 116.0364 calculate D2E/DX2 analytically ! ! A14 A(1,7,11) 124.4237 calculate D2E/DX2 analytically ! ! A15 A(8,7,11) 119.5379 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 116.03 calculate D2E/DX2 analytically ! ! A17 A(4,9,14) 124.4345 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 119.5336 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 121.8704 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 121.8488 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 116.2805 calculate D2E/DX2 analytically ! ! A22 A(9,14,15) 121.851 calculate D2E/DX2 analytically ! ! A23 A(9,14,16) 121.8669 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.2817 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.4422 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -63.4769 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) 57.8817 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -63.4661 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 53.6149 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,9) 174.9735 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) 57.8805 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) 174.9614 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,9) -63.6799 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -50.6042 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,11) 129.9161 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) -168.9737 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,11) 11.5466 calculate D2E/DX2 analytically ! ! D14 D(4,1,7,8) 70.0641 calculate D2E/DX2 analytically ! ! D15 D(4,1,7,11) -109.4156 calculate D2E/DX2 analytically ! ! D16 D(1,4,9,10) 70.0474 calculate D2E/DX2 analytically ! ! D17 D(1,4,9,14) -109.4519 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,10) -50.6152 calculate D2E/DX2 analytically ! ! D19 D(5,4,9,14) 129.8856 calculate D2E/DX2 analytically ! ! D20 D(6,4,9,10) -168.9778 calculate D2E/DX2 analytically ! ! D21 D(6,4,9,14) 11.523 calculate D2E/DX2 analytically ! ! D22 D(1,7,11,12) 179.2177 calculate D2E/DX2 analytically ! ! D23 D(1,7,11,13) -1.0198 calculate D2E/DX2 analytically ! ! D24 D(8,7,11,12) -0.245 calculate D2E/DX2 analytically ! ! D25 D(8,7,11,13) 179.5175 calculate D2E/DX2 analytically ! ! D26 D(4,9,14,15) -0.9946 calculate D2E/DX2 analytically ! ! D27 D(4,9,14,16) 179.247 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) 179.5225 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) -0.2359 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 -0.505857 -0.285865 0.007908 2 1 0 0.000269 -1.214521 0.251005 3 1 0 -1.572184 -0.482635 -0.016300 4 6 0 -0.211974 0.741108 1.138286 5 1 0 -0.710012 1.672819 0.890097 6 1 0 -0.637173 0.371366 2.065047 7 6 0 -0.054538 0.205091 -1.346627 8 1 0 1.008904 0.258033 -1.499383 9 6 0 1.266476 0.983584 1.325115 10 1 0 1.760012 1.522075 0.535467 11 6 0 -0.868249 0.569365 -2.315196 12 1 0 -0.501986 0.924366 -3.259714 13 1 0 -1.936451 0.524305 -2.205532 14 6 0 1.962150 0.575244 2.365404 15 1 0 1.505688 0.041059 3.178677 16 1 0 3.016055 0.760525 2.450492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085201 0.000000 3 H 1.084601 1.754912 0.000000 4 C 1.555248 2.157962 2.163513 0.000000 5 H 2.157864 3.041327 2.492163 1.085231 0.000000 6 H 2.163565 2.492412 2.436302 1.084614 1.754876 7 C 1.509799 2.137927 2.132132 2.546938 2.754415 8 H 2.205052 2.499924 3.067595 2.946388 3.265870 9 C 2.547096 2.754752 3.465138 1.509806 2.137941 10 H 2.946375 3.265972 3.927701 2.205001 2.499901 11 C 2.501911 3.243757 2.624338 3.519479 3.393605 12 H 3.484542 4.141527 3.693875 4.411360 4.221894 13 H 2.757226 3.578963 2.437080 3.768548 3.522237 14 C 3.519993 3.394543 4.391257 2.502028 3.243710 15 H 3.769213 3.523355 4.467150 2.757467 3.579046 16 H 4.411916 4.222974 5.355599 3.484599 4.141339 6 7 8 9 10 6 H 0.000000 7 C 3.465058 0.000000 8 H 3.927795 1.075661 0.000000 9 C 2.132179 3.080476 2.927551 0.000000 10 H 3.067611 2.927339 2.510493 1.075683 0.000000 11 C 4.390800 1.316414 2.070310 4.240341 3.992704 12 H 5.355106 2.092240 2.413618 4.914430 4.458395 13 H 4.466471 2.093135 3.040504 4.789066 4.708764 14 C 2.624550 4.240662 3.993229 1.316398 2.070270 15 H 2.437443 4.789529 4.709365 2.093148 3.040502 16 H 3.694061 4.914790 4.458998 2.092189 2.413487 11 12 13 14 15 11 C 0.000000 12 H 1.073447 0.000000 13 H 1.074762 1.824566 0.000000 14 C 5.469845 6.151081 6.007924 0.000000 15 H 6.008105 6.801755 6.408710 1.074768 0.000000 16 H 6.151108 6.708942 6.801594 1.073444 1.824580 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 0.597743 0.747505 -0.497550 2 1 0 0.200571 0.742761 -1.507448 3 1 0 1.162360 1.663962 -0.364615 4 6 0 -0.597526 0.747260 0.497501 5 1 0 -0.200181 0.741973 1.507360 6 1 0 -1.162054 1.663884 0.365225 7 6 0 1.510852 -0.438497 -0.299753 8 1 0 1.110745 -1.395242 -0.585412 9 6 0 -1.510814 -0.438545 0.299300 10 1 0 -1.110592 -1.395462 0.584304 11 6 0 2.727680 -0.366113 0.197274 12 1 0 3.337885 -1.238973 0.331638 13 1 0 3.166877 0.570848 0.487659 14 6 0 -2.727942 -0.365956 -0.196920 15 1 0 -3.167325 0.571101 -0.486739 16 1 0 -3.338243 -1.238776 -0.331088 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9408641 1.6560599 1.5524974 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 216.4668236871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_gauche.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=4722833. 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) = -231.691530307 A.U. after 1 cycles NFock= 1 Conv=0.25D-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=4698230. 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= 2.24D+01 2.87D+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= 1.17D+00 2.08D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.56D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.71D-03 1.79D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 2.76D-04 4.01D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.12D-05 1.61D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-07 1.70D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 3.38D-08 3.29D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.82D-09 7.94D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-11 7.56D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.24D-13 1.15D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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= 1.74D+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=4698598. 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= 4.34D-02 4.47D-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= 1.25D-03 9.92D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 6.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-08 5.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.08D-12 2.25D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 288 with 51 vectors. Isotropic polarizability for W= 0.000000 57.61 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 -- -11.17194 -11.17194 -11.16800 -11.16784 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09952 -1.05164 -0.97618 -0.86653 Alpha occ. eigenvalues -- -0.77537 -0.73717 -0.65879 -0.64044 -0.61206 Alpha occ. eigenvalues -- -0.56502 -0.55839 -0.53462 -0.50902 -0.47434 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18512 0.18929 0.28324 0.29466 0.31105 Alpha virt. eigenvalues -- 0.32004 0.33534 0.34622 0.36222 0.37547 Alpha virt. eigenvalues -- 0.38048 0.39774 0.45088 0.49789 0.52814 Alpha virt. eigenvalues -- 0.58397 0.61659 0.85081 0.89125 0.94310 Alpha virt. eigenvalues -- 0.94644 0.98748 1.01038 1.02240 1.03409 Alpha virt. eigenvalues -- 1.09214 1.09388 1.11380 1.11963 1.13217 Alpha virt. eigenvalues -- 1.19803 1.20939 1.28294 1.30803 1.33160 Alpha virt. eigenvalues -- 1.34872 1.37779 1.39428 1.41410 1.43202 Alpha virt. eigenvalues -- 1.43668 1.45673 1.63142 1.64852 1.67814 Alpha virt. eigenvalues -- 1.72742 1.76913 1.99123 2.09030 2.35754 Alpha virt. eigenvalues -- 2.49758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.453005 0.382235 0.391630 0.249672 -0.048050 -0.039387 2 H 0.382235 0.503016 -0.022042 -0.048028 0.003402 -0.000589 3 H 0.391630 -0.022042 0.496394 -0.039397 -0.000589 -0.002242 4 C 0.249672 -0.048028 -0.039397 5.453023 0.382234 0.391622 5 H -0.048050 0.003402 -0.000589 0.382234 0.503036 -0.022049 6 H -0.039387 -0.000589 -0.002242 0.391622 -0.022049 0.496404 7 C 0.269543 -0.046032 -0.050755 -0.089748 -0.000137 0.003777 8 H -0.038326 -0.000702 0.002160 -0.000599 0.000242 -0.000032 9 C -0.089699 -0.000137 0.003776 0.269526 -0.046033 -0.050750 10 H -0.000599 0.000242 -0.000032 -0.038338 -0.000702 0.002161 11 C -0.081049 0.001477 0.001129 0.000614 0.001361 -0.000035 12 H 0.002589 -0.000060 0.000060 -0.000067 -0.000012 0.000001 13 H -0.001878 0.000056 0.002310 0.000052 0.000085 -0.000002 14 C 0.000615 0.001357 -0.000035 -0.081007 0.001473 0.001130 15 H 0.000052 0.000085 -0.000002 -0.001875 0.000056 0.002310 16 H -0.000067 -0.000012 0.000001 0.002588 -0.000060 0.000060 7 8 9 10 11 12 1 C 0.269543 -0.038326 -0.089699 -0.000599 -0.081049 0.002589 2 H -0.046032 -0.000702 -0.000137 0.000242 0.001477 -0.000060 3 H -0.050755 0.002160 0.003776 -0.000032 0.001129 0.000060 4 C -0.089748 -0.000599 0.269526 -0.038338 0.000614 -0.000067 5 H -0.000137 0.000242 -0.046033 -0.000702 0.001361 -0.000012 6 H 0.003777 -0.000032 -0.050750 0.002161 -0.000035 0.000001 7 C 5.292972 0.398317 0.000250 0.001727 0.541325 -0.051302 8 H 0.398317 0.454043 0.001725 0.000275 -0.041769 -0.001997 9 C 0.000250 0.001725 5.292889 0.398316 0.000114 0.000002 10 H 0.001727 0.000275 0.398316 0.454080 0.000110 -0.000002 11 C 0.541325 -0.041769 0.000114 0.000110 5.196548 0.396480 12 H -0.051302 -0.001997 0.000002 -0.000002 0.396480 0.466166 13 H -0.054869 0.002279 0.000000 0.000000 0.399744 -0.021696 14 C 0.000114 0.000110 0.541346 -0.041780 0.000000 0.000000 15 H 0.000000 0.000000 -0.054864 0.002280 0.000000 0.000000 16 H 0.000002 -0.000002 -0.051311 -0.001998 0.000000 0.000000 13 14 15 16 1 C -0.001878 0.000615 0.000052 -0.000067 2 H 0.000056 0.001357 0.000085 -0.000012 3 H 0.002310 -0.000035 -0.000002 0.000001 4 C 0.000052 -0.081007 -0.001875 0.002588 5 H 0.000085 0.001473 0.000056 -0.000060 6 H -0.000002 0.001130 0.002310 0.000060 7 C -0.054869 0.000114 0.000000 0.000002 8 H 0.002279 0.000110 0.000000 -0.000002 9 C 0.000000 0.541346 -0.054864 -0.051311 10 H 0.000000 -0.041780 0.002280 -0.001998 11 C 0.399744 0.000000 0.000000 0.000000 12 H -0.021696 0.000000 0.000000 0.000000 13 H 0.469891 0.000000 0.000000 0.000000 14 C 0.000000 5.196523 0.399738 0.396487 15 H 0.000000 0.399738 0.469885 -0.021694 16 H 0.000000 0.396487 -0.021694 0.466164 Mulliken charges: 1 1 C -0.450285 2 H 0.225733 3 H 0.217635 4 C -0.450272 5 H 0.225742 6 H 0.217623 7 C -0.215183 8 H 0.224275 9 C -0.215150 10 H 0.224262 11 C -0.416048 12 H 0.209838 13 H 0.204027 14 C -0.416070 15 H 0.204030 16 H 0.209842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006917 4 C -0.006908 7 C 0.009093 9 C 0.009113 11 C -0.002183 14 C -0.002198 APT charges: 1 1 C 0.091806 2 H -0.019003 3 H -0.039442 4 C 0.091810 5 H -0.019009 6 H -0.039460 7 C 0.011202 8 H 0.021196 9 C 0.011221 10 H 0.021167 11 C -0.131557 12 H 0.031026 13 H 0.034788 14 C -0.131554 15 H 0.034788 16 H 0.031020 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.033361 4 C 0.033341 7 C 0.032398 9 C 0.032388 11 C -0.065743 14 C -0.065746 Electronic spatial extent (au): = 815.9305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1281 Z= 0.0003 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8361 YY= -36.5665 ZZ= -41.5250 XY= -0.0003 XZ= 2.1757 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1398 YY= 2.4094 ZZ= -2.5492 XY= -0.0003 XZ= 2.1757 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0111 YYY= -1.6779 ZZZ= -0.0006 XYY= -0.0002 XXY= -0.4888 XXZ= 0.0072 XZZ= 0.0039 YZZ= 1.2933 YYZ= -0.0001 XYZ= 0.7508 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4895 YYYY= -147.2536 ZZZZ= -92.3466 XXXY= -0.0027 XXXZ= 35.1869 YYYX= -0.0014 YYYZ= 0.0039 ZZZX= 2.2314 ZZZY= 0.0003 XXYY= -156.3912 XXZZ= -180.4550 YYZZ= -42.6910 XXYZ= 0.0004 YYXZ= 1.9325 ZZXY= -0.0014 N-N= 2.164668236871D+02 E-N=-9.711210198453D+02 KE= 2.312819446509D+02 Exact polarizability: 85.935 -0.004 51.045 15.984 0.002 35.853 Approx polarizability: 64.204 -0.004 44.618 14.297 0.003 32.766 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 --- -7.3772 -2.6524 -1.3457 0.0005 0.0006 0.0008 Low frequencies --- 65.3971 68.4951 147.2242 Diagonal vibrational polarizability: 2.5499828 0.5433575 4.4894061 Diagonal vibrational hyperpolarizability: -0.0182733 4.4443827 -0.1394947 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 -- 65.3971 68.4940 147.2242 Red. masses -- 2.7826 2.3568 2.3670 Frc consts -- 0.0070 0.0065 0.0302 IR Inten -- 0.0015 0.0533 0.0771 Raman Activ -- 7.2121 2.3267 9.3786 Depolar (P) -- 0.7410 0.7500 0.6989 Depolar (U) -- 0.8513 0.8571 0.8228 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.01 -0.03 -0.03 0.08 0.08 0.10 0.10 2 1 0.03 -0.21 0.00 -0.05 -0.07 0.08 0.25 0.21 0.03 3 1 -0.05 -0.06 -0.05 -0.02 -0.03 0.03 0.12 0.05 0.27 4 6 -0.01 -0.11 -0.01 -0.03 0.03 0.08 -0.08 0.10 -0.10 5 1 -0.03 -0.21 0.00 -0.05 0.07 0.08 -0.25 0.21 -0.03 6 1 0.05 -0.06 0.05 -0.02 0.03 0.03 -0.12 0.05 -0.27 7 6 0.10 -0.03 0.12 -0.04 -0.03 0.11 -0.02 0.01 0.11 8 1 0.12 -0.10 0.33 -0.14 -0.06 0.37 -0.17 0.04 0.22 9 6 -0.09 -0.03 -0.12 -0.04 0.03 0.11 0.02 0.01 -0.11 10 1 -0.12 -0.10 -0.34 -0.14 0.06 0.36 0.17 0.04 -0.22 11 6 0.15 0.13 -0.05 0.07 0.01 -0.18 0.06 -0.11 -0.08 12 1 0.22 0.19 0.03 0.07 0.01 -0.17 -0.03 -0.18 -0.13 13 1 0.14 0.21 -0.27 0.18 0.05 -0.44 0.23 -0.15 -0.20 14 6 -0.16 0.13 0.05 0.07 -0.01 -0.18 -0.06 -0.11 0.08 15 1 -0.14 0.21 0.28 0.18 -0.04 -0.44 -0.23 -0.15 0.20 16 1 -0.23 0.19 -0.02 0.07 -0.01 -0.17 0.03 -0.18 0.13 4 5 6 A A A Frequencies -- 281.0579 399.4213 454.0042 Red. masses -- 1.9499 1.9601 1.9495 Frc consts -- 0.0908 0.1842 0.2368 IR Inten -- 0.0100 5.1261 0.0371 Raman Activ -- 2.2966 10.8532 3.0321 Depolar (P) -- 0.5916 0.7500 0.1325 Depolar (U) -- 0.7434 0.8571 0.2339 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.06 -0.04 -0.12 0.08 -0.04 0.03 -0.09 2 1 0.16 0.12 0.02 -0.10 -0.15 0.10 -0.18 -0.23 -0.03 3 1 0.03 -0.01 0.21 0.05 -0.16 -0.05 -0.14 0.13 -0.34 4 6 -0.06 -0.01 -0.06 -0.04 0.12 0.08 0.04 0.03 0.09 5 1 -0.16 0.12 -0.02 -0.10 0.15 0.10 0.18 -0.23 0.03 6 1 -0.03 -0.01 -0.21 0.05 0.16 -0.04 0.14 0.13 0.34 7 6 0.13 0.01 -0.09 0.02 -0.13 -0.04 0.08 0.10 0.01 8 1 0.24 0.05 -0.38 0.21 -0.13 -0.28 0.03 0.10 0.06 9 6 -0.13 0.01 0.09 0.02 0.13 -0.04 -0.08 0.10 -0.01 10 1 -0.24 0.05 0.38 0.21 0.13 -0.28 -0.03 0.10 -0.05 11 6 0.10 -0.01 0.01 0.01 0.04 -0.02 0.09 -0.09 0.03 12 1 0.17 0.01 -0.20 0.24 0.18 -0.21 -0.12 -0.24 0.03 13 1 -0.01 -0.05 0.30 -0.25 0.10 0.19 0.31 -0.20 0.05 14 6 -0.10 -0.01 -0.01 0.00 -0.04 -0.02 -0.09 -0.09 -0.03 15 1 0.01 -0.05 -0.30 -0.25 -0.10 0.19 -0.31 -0.20 -0.05 16 1 -0.17 0.01 0.20 0.24 -0.18 -0.21 0.12 -0.24 -0.03 7 8 9 A A A Frequencies -- 484.0278 692.4363 787.4009 Red. masses -- 1.7163 1.4708 1.6308 Frc consts -- 0.2369 0.4155 0.5957 IR Inten -- 1.5029 0.0077 30.0073 Raman Activ -- 5.3126 8.0250 8.4175 Depolar (P) -- 0.7500 0.4472 0.7500 Depolar (U) -- 0.8571 0.6180 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.01 0.04 0.02 -0.04 0.06 0.02 -0.06 2 1 0.18 0.30 -0.02 0.03 0.22 -0.03 0.27 0.01 -0.15 3 1 0.23 -0.09 0.25 0.06 -0.02 0.14 0.06 0.00 0.06 4 6 0.11 -0.02 0.01 -0.04 0.02 0.04 0.06 -0.02 -0.06 5 1 0.18 -0.30 -0.02 -0.03 0.22 0.03 0.27 -0.01 -0.15 6 1 0.23 0.09 0.25 -0.06 -0.02 -0.14 0.06 0.00 0.06 7 6 -0.05 -0.08 -0.03 0.06 -0.02 -0.11 -0.07 0.02 0.12 8 1 -0.10 -0.09 0.12 -0.04 -0.07 0.18 0.01 0.07 -0.14 9 6 -0.05 0.08 -0.03 -0.06 -0.02 0.11 -0.07 -0.02 0.12 10 1 -0.10 0.09 0.12 0.04 -0.07 -0.18 0.01 -0.07 -0.14 11 6 -0.07 0.07 -0.01 0.01 -0.01 0.02 -0.02 0.01 -0.02 12 1 0.02 0.17 0.22 -0.13 -0.03 0.50 0.14 0.05 -0.49 13 1 -0.19 0.19 -0.21 0.10 0.05 -0.29 -0.10 -0.04 0.26 14 6 -0.07 -0.07 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.02 15 1 -0.19 -0.19 -0.21 -0.10 0.05 0.29 -0.10 0.04 0.26 16 1 0.02 -0.17 0.22 0.13 -0.03 -0.50 0.14 -0.05 -0.49 10 11 12 A A A Frequencies -- 872.0638 888.6490 1031.5762 Red. masses -- 1.8645 2.3673 1.5514 Frc consts -- 0.8354 1.1014 0.9727 IR Inten -- 7.0407 0.0156 3.6290 Raman Activ -- 1.1315 16.1503 0.5693 Depolar (P) -- 0.7500 0.1930 0.7500 Depolar (U) -- 0.8571 0.3236 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.07 0.07 0.16 -0.10 0.00 -0.12 0.01 2 1 -0.19 -0.37 0.20 -0.03 -0.04 -0.06 0.12 0.08 -0.03 3 1 0.10 0.07 -0.42 0.22 0.10 -0.37 0.17 -0.24 0.16 4 6 0.14 0.02 0.07 -0.07 0.15 0.10 0.00 0.12 0.01 5 1 -0.19 0.37 0.20 0.03 -0.04 0.06 0.12 -0.08 -0.03 6 1 0.10 -0.07 -0.42 -0.22 0.10 0.37 0.17 0.24 0.16 7 6 -0.04 0.07 -0.02 0.02 -0.14 0.03 -0.01 0.06 -0.02 8 1 -0.15 0.13 -0.03 -0.02 -0.09 -0.07 0.20 -0.04 0.03 9 6 -0.04 -0.07 -0.02 -0.02 -0.14 -0.03 -0.01 -0.06 -0.02 10 1 -0.15 -0.13 -0.03 0.02 -0.09 0.07 0.20 0.04 0.03 11 6 -0.07 0.02 -0.02 0.05 -0.04 0.01 -0.03 0.07 -0.01 12 1 -0.11 0.00 -0.03 0.35 0.17 -0.02 -0.37 -0.19 -0.07 13 1 -0.07 0.01 0.00 -0.25 0.10 0.02 0.31 -0.13 0.06 14 6 -0.07 -0.02 -0.02 -0.05 -0.04 -0.01 -0.03 -0.06 -0.01 15 1 -0.07 -0.01 0.00 0.25 0.10 -0.02 0.31 0.13 0.06 16 1 -0.11 0.00 -0.03 -0.35 0.17 0.02 -0.37 0.19 -0.07 13 14 15 A A A Frequencies -- 1061.4808 1095.9883 1112.3151 Red. masses -- 2.8303 1.4619 1.2393 Frc consts -- 1.8789 1.0346 0.9034 IR Inten -- 0.8817 0.1382 152.7504 Raman Activ -- 11.4298 5.2313 0.0809 Depolar (P) -- 0.7024 0.2565 0.7495 Depolar (U) -- 0.8252 0.4083 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.08 -0.05 -0.01 0.01 0.13 0.00 0.00 0.00 2 1 0.30 -0.40 -0.07 -0.04 -0.29 0.14 0.01 0.01 -0.01 3 1 0.16 0.00 -0.25 -0.21 0.17 -0.13 0.01 -0.01 0.00 4 6 -0.25 -0.08 0.05 0.01 0.02 -0.13 0.00 0.00 0.00 5 1 -0.30 -0.40 0.07 0.04 -0.29 -0.14 0.01 -0.01 -0.01 6 1 -0.16 0.00 0.25 0.21 0.17 0.13 0.01 0.00 0.00 7 6 -0.02 0.07 -0.02 0.01 0.01 -0.02 0.00 0.00 0.01 8 1 -0.10 0.13 -0.08 -0.19 0.13 -0.11 -0.09 -0.03 0.21 9 6 0.02 0.07 0.02 -0.01 0.01 0.02 0.00 0.00 0.01 10 1 0.10 0.13 0.08 0.19 0.12 0.11 -0.09 0.02 0.20 11 6 -0.07 0.03 -0.03 0.01 -0.04 -0.03 0.04 0.01 -0.10 12 1 -0.18 -0.04 -0.01 0.10 0.08 0.36 -0.12 -0.04 0.31 13 1 -0.03 0.00 -0.01 -0.25 0.09 -0.06 -0.21 -0.07 0.54 14 6 0.07 0.03 0.03 -0.01 -0.04 0.03 0.04 -0.01 -0.09 15 1 0.03 0.00 0.01 0.25 0.09 0.06 -0.21 0.06 0.52 16 1 0.18 -0.04 0.01 -0.10 0.08 -0.36 -0.11 0.04 0.30 16 17 18 A A A Frequencies -- 1112.9155 1165.1061 1180.5540 Red. masses -- 1.2490 1.1843 1.2208 Frc consts -- 0.9114 0.9472 1.0025 IR Inten -- 1.4096 3.8880 0.1921 Raman Activ -- 3.1360 0.2597 9.7984 Depolar (P) -- 0.7192 0.7500 0.6492 Depolar (U) -- 0.8366 0.8571 0.7873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.01 0.00 0.01 -0.01 0.01 2 1 -0.01 -0.05 0.02 -0.10 0.08 0.04 0.00 -0.01 0.01 3 1 -0.06 0.04 0.00 0.04 -0.02 -0.03 -0.06 0.04 0.00 4 6 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 -0.01 -0.01 5 1 0.01 -0.05 -0.02 -0.10 -0.08 0.04 0.00 -0.01 -0.02 6 1 0.06 0.04 0.00 0.04 0.02 -0.03 0.06 0.04 0.00 7 6 0.01 0.01 -0.01 0.03 0.00 -0.07 0.03 0.03 -0.07 8 1 0.02 0.06 -0.21 -0.14 -0.11 0.51 -0.26 -0.02 0.51 9 6 -0.01 0.01 0.01 0.03 0.00 -0.07 -0.03 0.03 0.07 10 1 -0.02 0.06 0.22 -0.14 0.10 0.51 0.26 -0.02 -0.51 11 6 -0.04 -0.02 0.09 -0.02 0.01 0.05 -0.02 -0.02 0.04 12 1 0.16 0.06 -0.26 0.10 0.02 -0.38 0.19 0.07 -0.29 13 1 0.15 0.09 -0.54 0.02 -0.04 0.15 -0.13 0.01 0.11 14 6 0.04 -0.02 -0.09 -0.02 -0.01 0.05 0.02 -0.02 -0.04 15 1 -0.16 0.09 0.56 0.02 0.04 0.14 0.13 0.01 -0.11 16 1 -0.17 0.06 0.27 0.10 -0.02 -0.38 -0.19 0.07 0.29 19 20 21 A A A Frequencies -- 1236.9816 1249.1752 1367.4302 Red. masses -- 1.7106 1.5835 1.2805 Frc consts -- 1.5422 1.4558 1.4107 IR Inten -- 2.5212 4.3532 1.2051 Raman Activ -- 11.5627 0.3716 2.4520 Depolar (P) -- 0.4596 0.7500 0.7500 Depolar (U) -- 0.6297 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.12 0.02 0.10 -0.03 0.01 0.04 0.04 2 1 -0.09 -0.19 0.15 -0.38 0.15 0.13 0.39 -0.32 -0.11 3 1 0.20 0.00 -0.30 0.10 0.07 -0.18 -0.31 0.23 0.03 4 6 0.00 0.06 -0.12 0.02 -0.10 -0.03 0.01 -0.04 0.04 5 1 0.09 -0.19 -0.15 -0.38 -0.15 0.13 0.39 0.32 -0.11 6 1 -0.20 0.00 0.30 0.10 -0.07 -0.18 -0.31 -0.23 0.03 7 6 0.02 -0.07 -0.06 -0.02 -0.09 0.04 0.03 -0.07 -0.03 8 1 0.19 -0.20 0.14 0.28 -0.19 -0.08 0.06 -0.11 0.07 9 6 -0.02 -0.07 0.06 -0.02 0.09 0.04 0.03 0.07 -0.03 10 1 -0.19 -0.20 -0.14 0.28 0.19 -0.08 0.06 0.11 0.07 11 6 -0.03 0.06 0.01 0.00 0.06 -0.01 -0.04 0.04 -0.01 12 1 -0.26 -0.12 -0.11 -0.20 -0.10 -0.07 -0.19 -0.08 -0.06 13 1 0.27 -0.09 0.03 0.23 -0.09 0.09 0.08 -0.03 0.01 14 6 0.03 0.06 -0.01 0.00 -0.06 -0.01 -0.04 -0.04 -0.01 15 1 -0.27 -0.09 -0.03 0.23 0.09 0.09 0.08 0.03 0.01 16 1 0.26 -0.12 0.11 -0.20 0.10 -0.07 -0.19 0.08 -0.06 22 23 24 A A A Frequencies -- 1414.1876 1461.9561 1463.4918 Red. masses -- 1.2284 1.2814 1.2238 Frc consts -- 1.4475 1.6137 1.5444 IR Inten -- 0.5987 0.2089 0.0001 Raman Activ -- 12.9822 0.6626 93.1762 Depolar (P) -- 0.7328 0.7304 0.4826 Depolar (U) -- 0.8458 0.8442 0.6510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.03 0.00 0.02 0.01 0.05 -0.03 0.00 2 1 -0.02 0.04 0.02 0.04 -0.02 -0.01 -0.41 0.14 0.19 3 1 0.54 -0.36 -0.16 0.05 0.00 -0.03 0.02 -0.01 0.02 4 6 0.05 -0.02 -0.03 0.00 -0.02 0.01 -0.05 -0.03 0.00 5 1 0.02 0.04 -0.02 0.02 0.01 0.00 0.42 0.14 -0.19 6 1 -0.54 -0.36 0.16 0.05 0.00 -0.03 -0.02 -0.01 -0.02 7 6 -0.01 0.07 -0.01 0.02 0.07 0.02 -0.03 -0.04 0.00 8 1 -0.04 0.09 -0.01 0.55 -0.21 0.20 -0.39 0.16 -0.13 9 6 0.01 0.07 0.01 0.02 -0.06 0.02 0.03 -0.04 0.00 10 1 0.04 0.09 0.01 0.54 0.20 0.20 0.41 0.16 0.14 11 6 0.02 -0.03 0.01 -0.05 -0.06 -0.03 0.04 0.04 0.02 12 1 0.13 0.06 0.08 0.02 0.00 0.01 0.02 0.02 -0.01 13 1 -0.04 0.02 -0.04 -0.30 0.07 -0.11 0.20 -0.05 0.10 14 6 -0.02 -0.03 -0.01 -0.05 0.06 -0.03 -0.04 0.04 -0.02 15 1 0.05 0.02 0.04 -0.29 -0.07 -0.10 -0.22 -0.06 -0.10 16 1 -0.13 0.06 -0.08 0.02 0.00 0.01 -0.02 0.02 0.01 25 26 27 A A A Frequencies -- 1482.4483 1506.6296 1613.8469 Red. masses -- 1.2622 1.3125 1.1755 Frc consts -- 1.6343 1.7554 1.8039 IR Inten -- 0.2431 6.6982 0.2864 Raman Activ -- 4.9750 2.2375 38.1757 Depolar (P) -- 0.5026 0.7500 0.4507 Depolar (U) -- 0.6690 0.8571 0.6213 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.01 -0.07 0.08 0.04 0.02 0.01 0.00 2 1 -0.45 0.14 0.22 0.29 -0.14 -0.11 0.01 -0.16 0.00 3 1 -0.01 0.03 0.02 0.47 -0.21 -0.28 -0.04 0.02 0.12 4 6 -0.07 -0.02 -0.01 -0.07 -0.08 0.04 -0.02 0.01 0.00 5 1 0.45 0.14 -0.22 0.29 0.14 -0.11 -0.01 -0.16 0.00 6 1 0.01 0.03 -0.02 0.47 0.21 -0.28 0.03 0.02 -0.12 7 6 0.01 0.05 0.03 -0.02 0.00 -0.02 -0.07 0.02 -0.03 8 1 0.37 -0.12 0.10 -0.01 -0.01 -0.01 0.17 -0.11 0.06 9 6 -0.01 0.05 -0.03 -0.02 0.00 -0.02 0.07 0.02 0.03 10 1 -0.37 -0.12 -0.11 -0.01 0.01 -0.01 -0.17 -0.11 -0.06 11 6 -0.03 -0.04 -0.02 0.01 0.00 0.01 -0.02 -0.01 -0.01 12 1 0.02 0.00 0.00 0.08 0.05 0.06 0.36 0.26 0.18 13 1 -0.21 0.05 -0.06 0.11 -0.04 0.02 0.35 -0.21 0.12 14 6 0.03 -0.04 0.02 0.01 0.00 0.01 0.02 -0.01 0.01 15 1 0.21 0.05 0.06 0.11 0.04 0.02 -0.35 -0.21 -0.11 16 1 -0.02 0.00 0.00 0.08 -0.05 0.06 -0.36 0.26 -0.18 28 29 30 A A A Frequencies -- 1618.1539 1650.6665 1651.5694 Red. masses -- 1.1796 1.0951 1.0990 Frc consts -- 1.8197 1.7579 1.7662 IR Inten -- 4.9195 10.8299 7.5731 Raman Activ -- 1.8262 17.6744 3.4085 Depolar (P) -- 0.7500 0.7500 0.6321 Depolar (U) -- 0.8571 0.8571 0.7746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.05 -0.04 0.01 -0.05 0.03 2 1 0.04 0.13 -0.03 -0.20 -0.45 0.06 0.16 0.44 -0.04 3 1 0.09 -0.04 -0.15 0.18 -0.16 0.44 -0.14 0.13 -0.44 4 6 -0.03 0.00 0.01 0.00 -0.05 -0.04 -0.01 -0.05 -0.03 5 1 0.04 -0.13 -0.03 -0.20 0.43 0.05 -0.17 0.46 0.05 6 1 0.09 0.04 -0.15 0.18 0.15 0.42 0.15 0.13 0.46 7 6 0.07 -0.02 0.03 0.02 0.00 0.00 -0.02 0.01 0.00 8 1 -0.15 0.10 -0.05 -0.04 0.02 0.00 0.03 -0.01 -0.01 9 6 0.07 0.02 0.03 0.02 0.00 0.00 0.02 0.01 0.00 10 1 -0.16 -0.10 -0.06 -0.04 -0.02 0.00 -0.04 -0.01 0.01 11 6 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.36 -0.26 -0.17 -0.07 -0.05 -0.04 0.08 0.06 0.04 13 1 -0.35 0.21 -0.12 -0.07 0.04 -0.02 0.08 -0.05 0.02 14 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 15 1 -0.35 -0.21 -0.12 -0.07 -0.04 -0.02 -0.09 -0.05 -0.02 16 1 -0.36 0.26 -0.17 -0.07 0.05 -0.04 -0.09 0.07 -0.05 31 32 33 A A A Frequencies -- 1855.2840 1856.2876 3201.2187 Red. masses -- 3.9819 4.0044 1.0576 Frc consts -- 8.0753 8.1298 6.3854 IR Inten -- 0.0792 14.0551 24.0494 Raman Activ -- 56.5720 1.5335 16.7712 Depolar (P) -- 0.1596 0.7120 0.7451 Depolar (U) -- 0.2753 0.8318 0.8540 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 -0.04 0.01 -0.01 0.01 0.04 -0.03 2 1 0.09 -0.08 -0.02 -0.05 0.09 0.00 0.17 0.01 0.41 3 1 -0.09 0.06 -0.02 0.09 -0.07 -0.01 -0.28 -0.45 -0.08 4 6 -0.03 -0.01 -0.01 -0.04 -0.01 -0.01 0.01 -0.04 -0.03 5 1 -0.09 -0.07 0.02 -0.06 -0.10 0.00 0.18 -0.01 0.43 6 1 0.08 0.06 0.02 0.10 0.07 -0.01 -0.28 0.46 -0.08 7 6 -0.26 0.03 -0.10 0.24 -0.02 0.09 0.00 0.00 0.00 8 1 0.17 -0.24 0.04 -0.16 0.23 -0.04 0.00 0.01 0.00 9 6 0.24 0.02 0.09 0.26 0.03 0.10 0.00 0.00 0.00 10 1 -0.16 -0.22 -0.04 -0.17 -0.24 -0.04 0.00 -0.01 0.00 11 6 0.24 0.01 0.10 -0.22 -0.01 -0.09 0.00 0.00 0.00 12 1 -0.12 -0.32 -0.08 0.12 0.30 0.08 0.00 -0.01 0.00 13 1 -0.23 0.31 -0.05 0.21 -0.29 0.05 0.00 0.01 0.00 14 6 -0.22 0.00 -0.09 -0.24 0.01 -0.10 0.00 0.00 0.00 15 1 0.21 0.29 0.05 0.23 0.31 0.05 0.00 -0.01 0.00 16 1 0.12 -0.30 0.08 0.12 -0.32 0.09 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3205.2054 3240.5045 3250.4751 Red. masses -- 1.0608 1.1002 1.1049 Frc consts -- 6.4208 6.8068 6.8779 IR Inten -- 17.1387 20.5813 27.7750 Raman Activ -- 151.4612 95.7322 34.6047 Depolar (P) -- 0.1394 0.5879 0.7500 Depolar (U) -- 0.2446 0.7404 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.04 -0.04 -0.04 -0.03 -0.04 -0.03 -0.05 2 1 0.24 0.01 0.58 0.12 -0.01 0.30 0.19 0.00 0.50 3 1 -0.19 -0.29 -0.05 0.32 0.52 0.08 0.24 0.38 0.05 4 6 0.01 0.02 0.04 0.04 -0.04 0.03 -0.04 0.03 -0.05 5 1 -0.23 0.01 -0.56 -0.12 -0.01 -0.31 0.19 0.00 0.49 6 1 0.17 -0.27 0.05 -0.33 0.53 -0.08 0.23 -0.37 0.05 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 -0.01 -0.01 0.00 -0.03 -0.06 -0.02 -0.04 -0.09 -0.03 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.01 -0.01 0.00 0.03 -0.06 0.02 -0.04 0.08 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 13 1 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 16 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 37 38 39 A A A Frequencies -- 3306.3545 3308.1188 3320.9346 Red. masses -- 1.0619 1.0607 1.0923 Frc consts -- 6.8397 6.8392 7.0979 IR Inten -- 28.3411 4.3977 1.0069 Raman Activ -- 10.0315 117.5234 40.7976 Depolar (P) -- 0.7484 0.1124 0.7495 Depolar (U) -- 0.8561 0.2021 0.8568 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 1 -0.01 0.00 -0.03 0.00 0.00 0.01 -0.02 0.00 -0.05 3 1 -0.03 -0.05 -0.01 0.02 0.03 0.00 -0.02 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 -0.03 0.00 0.00 -0.01 -0.02 0.00 -0.05 6 1 -0.03 0.05 -0.01 -0.02 0.03 0.00 -0.02 0.04 0.00 7 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.02 0.04 0.02 8 1 -0.12 -0.28 -0.09 0.07 0.18 0.05 -0.22 -0.53 -0.16 9 6 0.01 -0.02 0.01 0.00 -0.01 0.00 0.03 -0.05 0.02 10 1 -0.12 0.29 -0.09 -0.07 0.17 -0.05 -0.23 0.54 -0.16 11 6 0.04 0.00 0.02 -0.04 -0.01 -0.02 -0.02 -0.02 -0.01 12 1 -0.24 0.35 -0.05 0.25 -0.38 0.05 0.06 -0.09 0.01 13 1 -0.18 -0.39 -0.12 0.20 0.45 0.14 0.14 0.30 0.09 14 6 0.04 0.00 0.02 0.04 -0.01 0.02 -0.02 0.02 -0.01 15 1 -0.18 0.40 -0.12 -0.20 0.44 -0.13 0.14 -0.30 0.09 16 1 -0.24 -0.36 -0.05 -0.25 -0.37 -0.05 0.06 0.09 0.01 40 41 42 A A A Frequencies -- 3328.7562 3384.6215 3385.3185 Red. masses -- 1.0936 1.1139 1.1134 Frc consts -- 7.1394 7.5181 7.5182 IR Inten -- 11.3966 1.6563 43.3851 Raman Activ -- 115.3084 119.4740 25.5693 Depolar (P) -- 0.1424 0.7500 0.1162 Depolar (U) -- 0.2493 0.8571 0.2083 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 1 0.02 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 3 1 0.02 0.04 0.01 0.01 0.02 0.00 -0.01 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 6 1 -0.02 0.04 -0.01 0.01 -0.02 0.00 0.01 -0.02 0.00 7 6 -0.03 -0.05 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 8 1 0.25 0.59 0.18 0.05 0.12 0.04 -0.06 -0.15 -0.04 9 6 0.03 -0.05 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 10 1 -0.24 0.57 -0.17 0.05 -0.12 0.04 0.06 -0.14 0.04 11 6 0.01 0.02 0.01 0.01 -0.07 0.00 -0.01 0.07 0.00 12 1 0.00 0.00 0.00 -0.31 0.44 -0.07 0.31 -0.44 0.07 13 1 -0.11 -0.23 -0.07 0.18 0.36 0.11 -0.18 -0.36 -0.12 14 6 -0.01 0.02 -0.01 0.01 0.07 0.00 0.01 0.07 0.00 15 1 0.10 -0.22 0.07 0.18 -0.37 0.12 0.18 -0.36 0.11 16 1 0.00 0.00 0.00 -0.32 -0.44 -0.07 -0.31 -0.43 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 181.547721089.780161162.47614 X 0.99996 0.00000 0.00920 Y 0.00000 1.00000 0.00004 Z -0.00920 -0.00004 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.47709 0.07948 0.07451 Rotational constants (GHZ): 9.94086 1.65606 1.55250 Zero-point vibrational energy 402302.5 (Joules/Mol) 96.15261 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.09 98.55 211.82 404.38 574.68 (Kelvin) 653.21 696.41 996.26 1132.89 1254.70 1278.57 1484.21 1527.23 1576.88 1600.37 1601.24 1676.33 1698.55 1779.74 1797.28 1967.42 2034.70 2103.43 2105.64 2132.91 2167.70 2321.96 2328.16 2374.94 2376.24 2669.34 2670.78 4605.83 4611.57 4662.36 4676.70 4757.10 4759.64 4778.08 4789.33 4869.71 4870.71 Zero-point correction= 0.153229 (Hartree/Particle) Thermal correction to Energy= 0.160125 Thermal correction to Enthalpy= 0.161069 Thermal correction to Gibbs Free Energy= 0.121783 Sum of electronic and zero-point Energies= -231.538301 Sum of electronic and thermal Energies= -231.531405 Sum of electronic and thermal Enthalpies= -231.530461 Sum of electronic and thermal Free Energies= -231.569747 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.480 23.251 82.684 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.933 Vibrational 98.702 17.289 16.621 Vibration 1 0.597 1.971 4.287 Vibration 2 0.598 1.969 4.196 Vibration 3 0.617 1.906 2.708 Vibration 4 0.681 1.709 1.527 Vibration 5 0.765 1.471 0.965 Vibration 6 0.812 1.352 0.784 Vibration 7 0.840 1.285 0.699 Q Log10(Q) Ln(Q) Total Bot 0.963107D-56 -56.016326 -128.982356 Total V=0 0.291033D+15 14.463942 33.304458 Vib (Bot) 0.191944D-68 -68.716826 -158.226340 Vib (Bot) 1 0.315561D+01 0.499083 1.149180 Vib (Bot) 2 0.301172D+01 0.478814 1.102510 Vib (Bot) 3 0.137837D+01 0.139367 0.320904 Vib (Bot) 4 0.683683D+00 -0.165145 -0.380261 Vib (Bot) 5 0.446426D+00 -0.350251 -0.806483 Vib (Bot) 6 0.376492D+00 -0.424245 -0.976859 Vib (Bot) 7 0.344335D+00 -0.463018 -1.066139 Vib (V=0) 0.580018D+02 1.763442 4.060475 Vib (V=0) 1 0.369497D+01 0.567611 1.306973 Vib (V=0) 2 0.355294D+01 0.550588 1.267775 Vib (V=0) 3 0.196626D+01 0.293641 0.676133 Vib (V=0) 4 0.134701D+01 0.129370 0.297886 Vib (V=0) 5 0.117030D+01 0.068295 0.157256 Vib (V=0) 6 0.112590D+01 0.051498 0.118579 Vib (V=0) 7 0.110710D+01 0.044186 0.101741 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.171674D+06 5.234703 12.053350 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003888 -0.000000430 0.000015444 2 1 -0.000005265 -0.000017092 0.000004126 3 1 -0.000010652 -0.000012039 0.000010590 4 6 -0.000035185 -0.000007074 0.000012457 5 1 0.000007206 0.000001763 0.000014207 6 1 -0.000007691 -0.000005836 0.000001361 7 6 0.000001817 -0.000016848 -0.000035320 8 1 0.000015402 0.000025883 -0.000001373 9 6 0.000009851 0.000064676 -0.000021706 10 1 0.000014481 -0.000018526 -0.000009488 11 6 0.000016375 -0.000008611 -0.000025228 12 1 0.000002072 -0.000003176 0.000012643 13 1 -0.000012865 0.000014575 0.000010904 14 6 0.000012610 0.000009615 0.000021285 15 1 -0.000005686 -0.000012061 0.000000087 16 1 -0.000006360 -0.000014819 -0.000009989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064676 RMS 0.000016762 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045089 RMS 0.000012553 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 --- 0.00178 0.00191 0.00341 0.02458 0.02515 Eigenvalues --- 0.03705 0.03706 0.04688 0.05145 0.05213 Eigenvalues --- 0.05258 0.05269 0.05577 0.08672 0.09624 Eigenvalues --- 0.12449 0.12772 0.12920 0.13460 0.14124 Eigenvalues --- 0.14562 0.15816 0.16151 0.19843 0.20403 Eigenvalues --- 0.23413 0.23671 0.29835 0.32369 0.33643 Eigenvalues --- 0.36581 0.36735 0.37390 0.37714 0.39075 Eigenvalues --- 0.39336 0.39495 0.39540 0.39934 0.39941 Eigenvalues --- 0.74159 0.74172 Angle between quadratic step and forces= 61.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046637 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05073 0.00001 0.00000 0.00004 0.00004 2.05077 R2 2.04960 0.00001 0.00000 0.00004 0.00004 2.04963 R3 2.93899 0.00002 0.00000 0.00005 0.00005 2.93904 R4 2.85311 0.00005 0.00000 0.00012 0.00012 2.85323 R5 2.05079 -0.00001 0.00000 -0.00002 -0.00002 2.05077 R6 2.04962 0.00001 0.00000 0.00001 0.00001 2.04963 R7 2.85312 0.00003 0.00000 0.00011 0.00011 2.85323 R8 2.03271 0.00002 0.00000 0.00004 0.00004 2.03274 R9 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R10 2.03275 0.00000 0.00000 0.00000 0.00000 2.03274 R11 2.48763 0.00001 0.00000 0.00003 0.00003 2.48766 R12 2.02852 -0.00001 0.00000 -0.00003 -0.00003 2.02849 R13 2.03101 0.00001 0.00000 0.00003 0.00003 2.03104 R14 2.03102 0.00001 0.00000 0.00002 0.00002 2.03104 R15 2.02852 -0.00001 0.00000 -0.00002 -0.00002 2.02849 A1 1.88418 -0.00001 0.00000 -0.00011 -0.00011 1.88407 A2 1.89033 0.00001 0.00000 -0.00001 -0.00001 1.89032 A3 1.91753 0.00000 0.00000 0.00000 0.00000 1.91753 A4 1.89843 0.00000 0.00000 0.00002 0.00002 1.89844 A5 1.91013 0.00001 0.00000 0.00008 0.00008 1.91021 A6 1.96152 -0.00001 0.00000 0.00002 0.00002 1.96155 A7 1.89017 0.00002 0.00000 0.00015 0.00015 1.89032 A8 1.89848 0.00000 0.00000 -0.00004 -0.00004 1.89844 A9 1.96170 -0.00003 0.00000 -0.00016 -0.00016 1.96155 A10 1.88407 -0.00001 0.00000 0.00000 0.00000 1.88407 A11 1.91751 0.00000 0.00000 0.00002 0.00002 1.91753 A12 1.91017 0.00002 0.00000 0.00003 0.00003 1.91021 A13 2.02522 0.00000 0.00000 0.00002 0.00002 2.02523 A14 2.17160 0.00001 0.00000 0.00003 0.00003 2.17164 A15 2.08633 -0.00001 0.00000 -0.00005 -0.00005 2.08628 A16 2.02511 0.00002 0.00000 0.00013 0.00013 2.02523 A17 2.17179 -0.00003 0.00000 -0.00015 -0.00015 2.17164 A18 2.08626 0.00000 0.00000 0.00002 0.00002 2.08628 A19 2.12704 -0.00001 0.00000 -0.00005 -0.00005 2.12699 A20 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A21 2.02948 0.00001 0.00000 0.00005 0.00005 2.02953 A22 2.12670 0.00000 0.00000 -0.00004 -0.00004 2.12666 A23 2.12698 0.00000 0.00000 0.00001 0.00001 2.12699 A24 2.02950 0.00000 0.00000 0.00003 0.00003 2.02953 D1 3.13186 0.00000 0.00000 0.00048 0.00048 3.13234 D2 -1.10788 0.00000 0.00000 0.00054 0.00054 -1.10734 D3 1.01023 0.00001 0.00000 0.00046 0.00046 1.01068 D4 -1.10769 -0.00001 0.00000 0.00035 0.00035 -1.10734 D5 0.93576 0.00000 0.00000 0.00041 0.00041 0.93617 D6 3.05386 0.00000 0.00000 0.00033 0.00033 3.05419 D7 1.01021 0.00000 0.00000 0.00048 0.00048 1.01068 D8 3.05365 0.00001 0.00000 0.00054 0.00054 3.05419 D9 -1.11142 0.00001 0.00000 0.00045 0.00045 -1.11097 D10 -0.88321 -0.00001 0.00000 -0.00047 -0.00047 -0.88368 D11 2.26746 0.00000 0.00000 -0.00016 -0.00016 2.26731 D12 -2.94915 -0.00001 0.00000 -0.00038 -0.00038 -2.94953 D13 0.20153 0.00000 0.00000 -0.00006 -0.00006 0.20146 D14 1.22285 -0.00001 0.00000 -0.00047 -0.00047 1.22238 D15 -1.90966 0.00000 0.00000 -0.00016 -0.00016 -1.90982 D16 1.22256 -0.00001 0.00000 -0.00018 -0.00018 1.22238 D17 -1.91030 0.00001 0.00000 0.00048 0.00048 -1.90982 D18 -0.88340 -0.00001 0.00000 -0.00028 -0.00028 -0.88368 D19 2.26693 0.00001 0.00000 0.00038 0.00038 2.26731 D20 -2.94922 -0.00001 0.00000 -0.00031 -0.00031 -2.94953 D21 0.20111 0.00000 0.00000 0.00035 0.00035 0.20146 D22 3.12794 -0.00001 0.00000 -0.00010 -0.00010 3.12784 D23 -0.01780 0.00001 0.00000 0.00018 0.00018 -0.01762 D24 -0.00428 0.00000 0.00000 0.00023 0.00023 -0.00405 D25 3.13317 0.00002 0.00000 0.00051 0.00051 3.13368 D26 -0.01736 0.00000 0.00000 -0.00026 -0.00026 -0.01762 D27 3.12845 -0.00002 0.00000 -0.00061 -0.00061 3.12784 D28 3.13326 0.00002 0.00000 0.00042 0.00042 3.13368 D29 -0.00412 0.00000 0.00000 0.00007 0.00007 -0.00405 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001466 0.001800 YES RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-5.095590D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0852 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5552 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5098 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0852 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0846 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5098 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0757 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3164 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0757 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3164 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0748 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9556 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3082 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8665 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7717 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.4424 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.387 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.299 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.7751 -DE/DX = 0.0 ! ! A9 A(1,4,9) 112.3972 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.9492 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.8654 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.4449 -DE/DX = 0.0 ! ! A13 A(1,7,8) 116.0364 -DE/DX = 0.0 ! ! A14 A(1,7,11) 124.4237 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.5379 -DE/DX = 0.0 ! ! A16 A(4,9,10) 116.03 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.4345 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.5336 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8704 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8488 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2805 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.851 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8669 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2817 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.4422 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -63.4769 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 57.8817 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -63.4661 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 53.6149 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 174.9735 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 57.8805 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 174.9614 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -63.6799 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -50.6042 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) 129.9161 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -168.9737 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) 11.5466 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 70.0641 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) -109.4156 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 70.0474 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) -109.4519 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -50.6152 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) 129.8856 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -168.9778 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) 11.523 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) 179.2177 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) -1.0198 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -0.245 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) 179.5175 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) -0.9946 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) 179.247 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 179.5225 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -0.2359 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RHF|3-21G|C6H10|XO213|23-Nov-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-0.5058565044,-0.2858649715,0.0079082658|H,0.0 002686138,-1.2145212174,0.2510049383|H,-1.5721838667,-0.4826351098,-0. 0163002115|C,-0.2119738286,0.7411077711,1.1382864211|H,-0.7100124736,1 .6728187755,0.8900968756|H,-0.637173115,0.3713662601,2.0650466352|C,-0 .0545382584,0.2050912624,-1.346627007|H,1.0089042995,0.258033372,-1.49 93831574|C,1.2664757729,0.9835842895,1.3251150495|H,1.7600118957,1.522 0745143,0.5354667096|C,-0.8682488283,0.569364757,-2.3151959538|H,-0.50 19855951,0.9243662516,-3.2597139672|H,-1.9364513584,0.5243053153,-2.20 55324148|C,1.9621504294,0.5752444097,2.3654035268|H,1.5056878137,0.041 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WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 23 14:26:28 2015.