Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6900. 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 09-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\as12713\3rd Year Comp\react_anti2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt 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; ----------- react_anti2 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.14858 -0.49468 -0.82109 H -4.58178 -1.23411 -1.3473 H -6.21061 -0.45005 -0.9436 C -4.52596 0.3855 0. H -4.70596 1.38266 -0.34377 C -3.01134 0.1071 -0.00282 H -2.69055 -0.13063 0.9899 H -2.80135 -0.71681 -0.65241 C -2.26065 1.35666 -0.49946 H -2.58144 1.59439 -1.49217 H -2.47064 2.18057 0.15014 C -0.74602 1.07826 -0.50227 H -0.35112 0.2835 -1.10002 C 0.0884 1.83642 0.24973 H 1.09441 1.49606 0.11936 H 0.0152 2.85886 -0.0571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 120.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -120.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 120.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 120.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -120.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 0.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0002 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 59.9998 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.9998 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 179.9998 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0002 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 59.9998 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 59.9998 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 179.9998 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0002 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 60.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -120.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -60.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 120.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 180.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 0.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.9999 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -60.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 119.9999 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 -5.148579 -0.494682 -0.821092 2 1 0 -4.581784 -1.234109 -1.347296 3 1 0 -6.210605 -0.450053 -0.943602 4 6 0 -4.525964 0.385504 0.000000 5 1 0 -4.705958 1.382663 -0.343767 6 6 0 -3.011341 0.107101 -0.002815 7 1 0 -2.690550 -0.130628 0.989897 8 1 0 -2.801348 -0.716807 -0.652414 9 6 0 -2.260649 1.356664 -0.499459 10 1 0 -2.581437 1.594391 -1.492173 11 1 0 -2.470644 2.180573 0.150137 12 6 0 -0.746025 1.078263 -0.502269 13 1 0 -0.351122 0.283499 -1.100017 14 6 0 0.088399 1.836417 0.249732 15 1 0 1.094410 1.496056 0.119361 16 1 0 0.015204 2.858862 -0.057104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 1.987002 2.805350 2.445938 1.070000 0.000000 6 C 2.366328 2.464298 3.380946 1.540000 2.148263 7 H 3.074755 3.202641 4.028801 2.148263 2.851417 8 H 2.363744 1.980004 3.432052 2.148263 2.851417 9 C 3.445442 3.580308 4.366193 2.514809 2.450399 10 H 3.377098 3.467390 4.201373 2.732979 2.424305 11 H 3.907891 4.284773 4.701464 2.732976 2.424300 12 C 4.685967 4.557871 5.691411 3.875581 3.974777 13 H 4.868158 4.501421 5.907293 4.318536 4.554632 14 C 5.831520 5.812852 6.806574 4.843539 4.852215 15 H 6.619849 6.467153 7.634165 5.730286 5.819932 16 H 6.204401 6.288825 7.106018 5.171361 4.954867 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468844 1.070000 0.000000 11 H 2.148263 2.468848 3.024610 1.070000 1.747303 12 C 2.514809 2.732976 2.732979 1.540000 2.148263 13 H 2.883007 3.164201 2.684133 2.271265 2.616587 14 C 3.558469 3.484204 3.960235 2.511867 3.197004 15 H 4.336048 4.210684 4.546353 3.414497 4.014793 16 H 4.090857 4.165858 4.590509 2.762568 3.225036 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.107113 1.070000 0.000000 14 C 2.584002 1.355200 2.103938 0.000000 15 H 3.630306 1.987002 2.246494 1.070000 0.000000 16 H 2.585047 1.987002 2.802563 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.862134 0.255762 -0.204241 2 1 0 2.650524 1.263083 -0.496515 3 1 0 3.842007 -0.147721 -0.352397 4 6 0 1.893356 -0.510780 0.352940 5 1 0 1.728786 -1.375521 -0.255369 6 6 0 0.589329 0.302327 0.452795 7 1 0 0.291014 0.373528 1.477899 8 1 0 0.750199 1.284185 0.059125 9 6 0 -0.516880 -0.400183 -0.356144 10 1 0 -0.218565 -0.471381 -1.381249 11 1 0 -0.677747 -1.382043 0.037523 12 6 0 -1.820908 0.412921 -0.256285 13 1 0 -1.846705 1.424174 -0.605000 14 6 0 -2.935891 -0.147946 0.271737 15 1 0 -3.734394 0.564155 0.257401 16 1 0 -3.211951 -1.005064 -0.306225 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3963260 1.4092568 1.3804611 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 214.1109626576 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= 9.96D-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=4722731. 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) = -231.564786123 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0008 ********************************************************************** 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 -- -11.19279 -11.18169 -11.17119 -11.16772 -11.16213 Alpha occ. eigenvalues -- -11.14617 -1.10787 -1.05984 -0.97813 -0.85917 Alpha occ. eigenvalues -- -0.77914 -0.75208 -0.65609 -0.63679 -0.60644 Alpha occ. eigenvalues -- -0.56829 -0.55036 -0.53635 -0.49517 -0.49209 Alpha occ. eigenvalues -- -0.45106 -0.34791 -0.33622 Alpha virt. eigenvalues -- 0.12699 0.13828 0.27933 0.29610 0.29764 Alpha virt. eigenvalues -- 0.31980 0.33228 0.34007 0.35946 0.37800 Alpha virt. eigenvalues -- 0.38653 0.40275 0.45553 0.47616 0.49537 Alpha virt. eigenvalues -- 0.56007 0.57989 0.86188 0.91816 0.95526 Alpha virt. eigenvalues -- 0.96662 0.98253 1.01500 1.03242 1.06083 Alpha virt. eigenvalues -- 1.07066 1.08927 1.09650 1.10006 1.14240 Alpha virt. eigenvalues -- 1.18869 1.21392 1.22853 1.29440 1.30294 Alpha virt. eigenvalues -- 1.35631 1.37055 1.37220 1.39126 1.40558 Alpha virt. eigenvalues -- 1.42207 1.43014 1.46673 1.47019 1.70724 Alpha virt. eigenvalues -- 1.79579 1.80440 2.07076 2.15580 2.29965 Alpha virt. eigenvalues -- 2.56385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.313377 0.386922 0.387806 0.479417 -0.067380 -0.128616 2 H 0.386922 0.478760 -0.023342 -0.057514 0.005121 -0.011618 3 H 0.387806 -0.023342 0.468428 -0.052502 -0.002895 0.005133 4 C 0.479417 -0.057514 -0.052502 5.419474 0.382828 0.277214 5 H -0.067380 0.005121 -0.002895 0.382828 0.489074 -0.058176 6 C -0.128616 -0.011618 0.005133 0.277214 -0.058176 5.526534 7 H 0.001579 0.000044 -0.000071 -0.043552 0.000864 0.381823 8 H -0.006437 0.006225 0.000157 -0.051478 0.004272 0.388413 9 C 0.003984 0.000879 -0.000170 -0.080609 -0.000286 0.228109 10 H 0.001289 -0.000031 -0.000007 -0.000507 0.000640 -0.046985 11 H 0.000059 0.000001 0.000001 -0.000404 0.002242 -0.046219 12 C -0.000198 -0.000017 0.000001 0.004369 0.000023 -0.079758 13 H -0.000001 -0.000003 0.000000 0.000005 0.000003 -0.001531 14 C 0.000000 0.000000 0.000000 -0.000062 0.000000 0.001384 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000142 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000070 7 8 9 10 11 12 1 C 0.001579 -0.006437 0.003984 0.001289 0.000059 -0.000198 2 H 0.000044 0.006225 0.000879 -0.000031 0.000001 -0.000017 3 H -0.000071 0.000157 -0.000170 -0.000007 0.000001 0.000001 4 C -0.043552 -0.051478 -0.080609 -0.000507 -0.000404 0.004369 5 H 0.000864 0.004272 -0.000286 0.000640 0.002242 0.000023 6 C 0.381823 0.388413 0.228109 -0.046985 -0.046219 -0.079758 7 H 0.490647 -0.025216 -0.047821 0.003578 -0.001116 0.000962 8 H -0.025216 0.519999 -0.046275 -0.001785 0.003019 0.000410 9 C -0.047821 -0.046275 5.533497 0.369383 0.389548 0.259805 10 H 0.003578 -0.001785 0.369383 0.520009 -0.020774 -0.044914 11 H -0.001116 0.003019 0.389548 -0.020774 0.471735 -0.042041 12 C 0.000962 0.000410 0.259805 -0.044914 -0.042041 5.350008 13 H 0.000455 0.001326 -0.040823 0.001779 0.001851 0.391211 14 C 0.000842 0.000116 -0.091133 0.001080 0.003256 0.489254 15 H -0.000016 0.000000 0.005446 -0.000116 0.000029 -0.072730 16 H 0.000026 0.000001 -0.006759 0.000349 0.001836 -0.075481 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 H -0.000003 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000005 -0.000062 0.000001 -0.000001 5 H 0.000003 0.000000 0.000000 0.000000 6 C -0.001531 0.001384 -0.000142 0.000070 7 H 0.000455 0.000842 -0.000016 0.000026 8 H 0.001326 0.000116 0.000000 0.000001 9 C -0.040823 -0.091133 0.005446 -0.006759 10 H 0.001779 0.001080 -0.000116 0.000349 11 H 0.001851 0.003256 0.000029 0.001836 12 C 0.391211 0.489254 -0.072730 -0.075481 13 H 0.464977 -0.046217 -0.006876 0.005188 14 C -0.046217 5.321418 0.395121 0.384153 15 H -0.006876 0.395121 0.536691 -0.038733 16 H 0.005188 0.384153 -0.038733 0.512256 Mulliken charges: 1 1 C -0.371801 2 H 0.214573 3 H 0.217462 4 C -0.276679 5 H 0.243673 6 C -0.435634 7 H 0.236972 8 H 0.207254 9 C -0.476774 10 H 0.217013 11 H 0.236975 12 C -0.180904 13 H 0.228656 14 C -0.459212 15 H 0.181329 16 H 0.217097 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060234 4 C -0.033006 6 C 0.008592 9 C -0.022786 12 C 0.047752 14 C -0.060786 Electronic spatial extent (au): = 888.5936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7156 Y= 0.6975 Z= -1.9542 Tot= 2.1949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4534 YY= -37.7196 ZZ= -41.8043 XY= -0.1792 XZ= 0.4426 YZ= 0.3611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4610 YY= 2.2728 ZZ= -1.8119 XY= -0.1792 XZ= 0.4426 YZ= 0.3611 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.8674 YYY= 2.1606 ZZZ= -2.7926 XYY= -1.0696 XXY= 4.1592 XXZ= -14.7562 XZZ= 0.6096 YZZ= 1.0687 YYZ= -3.7449 XYZ= -0.4471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.2812 YYYY= -105.5630 ZZZZ= -84.0863 XXXY= -7.9745 XXXZ= 2.7443 YYYX= 0.4040 YYYZ= -0.6725 ZZZX= 1.5499 ZZZY= 1.2819 XXYY= -189.2670 XXZZ= -211.9029 YYZZ= -32.9284 XXYZ= 5.3977 YYXZ= -0.5519 ZZXY= 0.7920 N-N= 2.141109626576D+02 E-N=-9.662507477726D+02 KE= 2.313686267291D+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 -0.014228885 0.013873853 0.031898377 2 1 -0.009098593 -0.018333713 0.011709874 3 1 -0.002250443 0.004100147 -0.016368712 4 6 0.036128270 -0.036526630 -0.095524730 5 1 -0.027568283 0.023047670 0.044750259 6 6 -0.005317000 0.023850566 0.016648945 7 1 0.008259428 -0.003103305 0.008423235 8 1 0.004235329 -0.008864393 -0.001030739 9 6 0.029555797 -0.012893127 -0.011093782 10 1 -0.007629081 0.001888470 -0.011121076 11 1 0.000610396 0.007740868 0.004645865 12 6 -0.015389125 0.022338386 0.031444212 13 1 -0.008166827 -0.019256138 0.011618645 14 6 0.010962696 -0.024301807 -0.086123699 15 1 0.014252976 0.002180995 0.014797716 16 1 -0.014356656 0.024258158 0.045325610 ------------------------------------------------------------------- Cartesian Forces: Max 0.095524730 RMS 0.026445041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057102572 RMS 0.016007420 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 0.02681 Eigenvalues --- 0.02681 0.02681 0.03685 0.04356 0.04356 Eigenvalues --- 0.05410 0.05410 0.06779 0.08669 0.08669 Eigenvalues --- 0.11639 0.12376 0.12376 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.23467 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=-9.40134000D-02 EMin= 2.36824098D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.746 Iteration 1 RMS(Cart)= 0.12701090 RMS(Int)= 0.01288730 Iteration 2 RMS(Cart)= 0.01365672 RMS(Int)= 0.00552803 Iteration 3 RMS(Cart)= 0.00023250 RMS(Int)= 0.00552354 Iteration 4 RMS(Cart)= 0.00000509 RMS(Int)= 0.00552354 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00552354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00209 0.00000 0.00334 0.00334 2.02535 R2 2.02201 0.00428 0.00000 0.00684 0.00684 2.02885 R3 2.56096 -0.00452 0.00000 -0.00532 -0.00532 2.55564 R4 2.02201 0.01174 0.00000 0.01877 0.01877 2.04078 R5 2.91018 0.01419 0.00000 0.02791 0.02791 2.93809 R6 2.02201 0.01098 0.00000 0.01756 0.01756 2.03956 R7 2.02201 0.00828 0.00000 0.01324 0.01324 2.03525 R8 2.91018 0.00655 0.00000 0.01287 0.01287 2.92305 R9 2.02201 0.01302 0.00000 0.02083 0.02083 2.04283 R10 2.02201 0.00866 0.00000 0.01385 0.01385 2.03586 R11 2.91018 -0.01346 0.00000 -0.02647 -0.02647 2.88371 R12 2.02201 0.00480 0.00000 0.00767 0.00767 2.02968 R13 2.56096 -0.00655 0.00000 -0.00771 -0.00771 2.55325 R14 2.02201 0.01090 0.00000 0.01744 0.01744 2.03944 R15 2.02201 0.01116 0.00000 0.01785 0.01785 2.03986 A1 2.09241 -0.01098 0.00000 -0.03223 -0.03241 2.06000 A2 2.09836 0.00760 0.00000 0.02231 0.02213 2.12049 A3 2.09241 0.00338 0.00000 0.00992 0.00974 2.10215 A4 1.91063 0.00161 0.00000 0.06832 0.05544 1.96607 A5 1.91063 0.05710 0.00000 0.15033 0.13985 2.05048 A6 1.91063 -0.00126 0.00000 0.04065 0.02663 1.93726 A7 1.91063 0.00038 0.00000 0.00566 0.00576 1.91639 A8 1.91063 -0.00161 0.00000 -0.00014 -0.00019 1.91045 A9 1.91063 0.00860 0.00000 0.02303 0.02299 1.93362 A10 1.91063 -0.00105 0.00000 -0.01088 -0.01098 1.89966 A11 1.91063 -0.00484 0.00000 -0.01504 -0.01516 1.89548 A12 1.91063 -0.00148 0.00000 -0.00263 -0.00277 1.90786 A13 1.91063 -0.00316 0.00000 -0.00876 -0.00882 1.90182 A14 1.91063 0.00071 0.00000 0.00199 0.00201 1.91264 A15 1.91063 0.00326 0.00000 0.00821 0.00821 1.91884 A16 1.91063 0.00029 0.00000 -0.00078 -0.00076 1.90987 A17 1.91063 0.00237 0.00000 0.01112 0.01115 1.92178 A18 1.91063 -0.00347 0.00000 -0.01179 -0.01177 1.89886 A19 2.09241 -0.01463 0.00000 -0.03929 -0.03935 2.05306 A20 2.09836 0.01302 0.00000 0.03092 0.03086 2.12922 A21 2.09241 0.00161 0.00000 0.00837 0.00831 2.10073 A22 1.91063 0.03061 0.00000 0.11311 0.09435 2.00498 A23 1.91063 0.05546 0.00000 0.18607 0.16790 2.07853 A24 1.91063 -0.00129 0.00000 0.04274 0.01756 1.92820 D1 2.09439 0.03609 0.00000 0.20836 0.21161 2.30601 D2 0.00000 0.00167 0.00000 0.02468 0.02142 0.02142 D3 -1.04720 0.03024 0.00000 0.17227 0.17553 -0.87167 D4 3.14159 -0.00418 0.00000 -0.01141 -0.01466 3.12693 D5 -2.09439 0.01768 0.00000 0.09601 0.09742 -1.99697 D6 0.00000 0.01563 0.00000 0.08607 0.08738 0.08738 D7 2.09440 0.01810 0.00000 0.09685 0.09818 2.19257 D8 2.09440 -0.01850 0.00000 -0.10463 -0.10591 1.98848 D9 -2.09439 -0.02054 0.00000 -0.11457 -0.11596 -2.21035 D10 0.00000 -0.01807 0.00000 -0.10378 -0.10516 -0.10516 D11 -1.04720 0.00146 0.00000 0.00561 0.00554 -1.04166 D12 1.04719 0.00031 0.00000 0.00051 0.00046 1.04765 D13 3.14159 -0.00152 0.00000 -0.00768 -0.00771 3.13388 D14 3.14159 -0.00132 0.00000 -0.00622 -0.00616 3.13543 D15 -1.04720 -0.00247 0.00000 -0.01132 -0.01125 -1.05845 D16 1.04719 -0.00429 0.00000 -0.01951 -0.01941 1.02778 D17 1.04719 0.00384 0.00000 0.01792 0.01788 1.06507 D18 3.14159 0.00269 0.00000 0.01282 0.01279 -3.12880 D19 -1.04720 0.00087 0.00000 0.00464 0.00462 -1.04258 D20 1.04720 -0.00088 0.00000 -0.00252 -0.00237 1.04483 D21 -2.09440 0.00202 0.00000 0.01788 0.01781 -2.07659 D22 -1.04720 -0.00046 0.00000 -0.00362 -0.00355 -1.05075 D23 2.09440 0.00244 0.00000 0.01677 0.01662 2.11102 D24 -3.14159 -0.00014 0.00000 -0.00226 -0.00215 3.13944 D25 0.00000 0.00276 0.00000 0.01813 0.01802 0.01802 D26 3.14159 -0.00990 0.00000 -0.02240 -0.03018 3.11141 D27 -1.04720 0.04122 0.00000 0.21316 0.22062 -0.82658 D28 0.00000 -0.00700 0.00000 -0.00201 -0.00946 -0.00946 D29 2.09439 0.04412 0.00000 0.23355 0.24133 2.33572 Item Value Threshold Converged? Maximum Force 0.057103 0.000450 NO RMS Force 0.016007 0.000300 NO Maximum Displacement 0.505460 0.001800 NO RMS Displacement 0.125518 0.001200 NO Predicted change in Energy=-5.963193D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.266905 -0.535176 -0.780883 2 1 0 -4.834017 -1.385506 -1.268978 3 1 0 -6.333804 -0.421107 -0.817987 4 6 0 -4.506156 0.351946 -0.100280 5 1 0 -4.732124 1.376374 -0.356680 6 6 0 -2.970587 0.109666 -0.075129 7 1 0 -2.651784 -0.111454 0.932015 8 1 0 -2.729008 -0.727510 -0.708155 9 6 0 -2.209072 1.361768 -0.570069 10 1 0 -2.519543 1.584938 -1.581211 11 1 0 -2.437630 2.199161 0.068030 12 6 0 -0.705112 1.106986 -0.527165 13 1 0 -0.320379 0.295316 -1.116043 14 6 0 0.125377 1.850190 0.236685 15 1 0 1.162069 1.552135 0.202597 16 1 0 0.040683 2.925987 0.210373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071770 0.000000 3 H 1.073621 1.839243 0.000000 4 C 1.352384 2.119454 2.110216 0.000000 5 H 2.029769 2.910438 2.451351 1.079933 0.000000 6 C 2.487365 2.670803 3.484937 1.554768 2.187882 7 H 3.154745 3.351078 4.088479 2.172342 2.863945 8 H 2.546213 2.275642 3.619461 2.166332 2.926147 9 C 3.604605 3.863460 4.500391 2.552849 2.532101 10 H 3.561377 3.778600 4.376678 2.767681 2.537417 11 H 4.025176 4.514432 4.778179 2.778368 2.474279 12 C 4.855000 4.879618 5.839676 3.898751 4.039611 13 H 5.026944 4.818867 6.063281 4.307634 4.605302 14 C 5.983487 6.110020 6.927636 4.879486 4.916492 15 H 6.830506 6.837274 7.818145 5.801807 5.923275 16 H 6.413480 6.673842 7.272871 5.234113 5.050003 6 7 8 9 10 6 C 0.000000 7 H 1.079291 0.000000 8 H 1.077008 1.753752 0.000000 9 C 1.546812 2.150031 2.157425 0.000000 10 H 2.155957 3.035052 2.480629 1.081021 0.000000 11 H 2.161139 2.476140 3.041836 1.077329 1.761811 12 C 2.516220 2.720907 2.737571 1.525992 2.152119 13 H 2.853344 3.129768 2.648403 2.236642 2.591492 14 C 3.565340 3.470469 3.960401 2.517749 3.220359 15 H 4.385966 4.224341 4.600732 3.463791 4.091127 16 H 4.132908 4.122644 4.675781 2.849083 3.400434 11 12 13 14 15 11 H 0.000000 12 C 2.132774 0.000000 13 H 3.083732 1.074060 0.000000 14 C 2.592148 1.351122 2.108602 0.000000 15 H 3.659862 2.053551 2.348629 1.079226 0.000000 16 H 2.586615 2.099747 2.968194 1.079447 1.773425 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988166 0.202980 -0.142926 2 1 0 2.942868 1.235674 -0.426088 3 1 0 3.937478 -0.295053 -0.201499 4 6 0 1.897606 -0.452445 0.315375 5 1 0 1.753619 -1.408010 -0.166722 6 6 0 0.562458 0.340729 0.389945 7 1 0 0.258857 0.449520 1.419926 8 1 0 0.702361 1.319679 -0.036705 9 6 0 -0.558229 -0.397260 -0.379510 10 1 0 -0.262740 -0.503915 -1.413877 11 1 0 -0.710720 -1.372551 0.051989 12 6 0 -1.861100 0.391531 -0.284703 13 1 0 -1.867036 1.392290 -0.674642 14 6 0 -2.970812 -0.125196 0.287189 15 1 0 -3.818290 0.542289 0.318416 16 1 0 -3.284928 -1.121953 0.016980 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1397327 1.3482270 1.3209761 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 211.7340123138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as12713\3rd Year Comp\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999697 0.024490 0.001161 0.002011 Ang= 2.82 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=4722292. 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) = -231.619708000 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0022 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 0.006761051 0.014945194 0.030945197 2 1 -0.003830907 -0.012434641 0.013500570 3 1 0.000393117 0.005282981 -0.013853221 4 6 0.023138812 -0.020685537 -0.083882306 5 1 -0.017401808 0.008947827 0.042647850 6 6 -0.015427036 0.011717498 0.008808375 7 1 0.002529824 -0.001715538 0.002956650 8 1 0.001192496 -0.005827156 -0.000307694 9 6 0.014907261 -0.004449568 -0.009344708 10 1 -0.003296787 0.001093127 -0.003378575 11 1 -0.001639734 0.003810735 0.001007672 12 6 -0.000867186 0.023647306 0.028703468 13 1 -0.003775123 -0.012223097 0.011982713 14 6 0.014200755 -0.009957603 -0.072536249 15 1 0.001154870 -0.000523514 0.008137620 16 1 -0.018039607 -0.001628013 0.034612638 ------------------------------------------------------------------- Cartesian Forces: Max 0.083882306 RMS 0.021274157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034455356 RMS 0.010045611 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.49D-02 DEPred=-5.96D-02 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 5.65D-01 DXNew= 5.0454D-01 1.6943D+00 Trust test= 9.21D-01 RLast= 5.65D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.539 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15373382 RMS(Int)= 0.06403165 Iteration 2 RMS(Cart)= 0.06312619 RMS(Int)= 0.02702705 Iteration 3 RMS(Cart)= 0.00804352 RMS(Int)= 0.02593534 Iteration 4 RMS(Cart)= 0.00026557 RMS(Int)= 0.02593376 Iteration 5 RMS(Cart)= 0.00001939 RMS(Int)= 0.02593375 Iteration 6 RMS(Cart)= 0.00000147 RMS(Int)= 0.02593375 Iteration 7 RMS(Cart)= 0.00000011 RMS(Int)= 0.02593375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02535 0.00217 0.00669 0.00000 0.00669 2.03204 R2 2.02885 0.00065 0.01368 0.00000 0.01368 2.04253 R3 2.55564 -0.02238 -0.01064 0.00000 -0.01064 2.54499 R4 2.04078 0.00200 0.03754 0.00000 0.03754 2.07832 R5 2.93809 -0.00939 0.05581 0.00000 0.05581 2.99390 R6 2.03956 0.00386 0.03512 0.00000 0.03512 2.07468 R7 2.03525 0.00498 0.02649 0.00000 0.02649 2.06174 R8 2.92305 0.00138 0.02575 0.00000 0.02575 2.94880 R9 2.04283 0.00433 0.04165 0.00000 0.04165 2.08449 R10 2.03586 0.00391 0.02770 0.00000 0.02770 2.06355 R11 2.88371 -0.00680 -0.05294 0.00000 -0.05294 2.83076 R12 2.02968 0.00131 0.01534 0.00000 0.01534 2.04502 R13 2.55325 -0.02515 -0.01541 0.00000 -0.01541 2.53784 R14 2.03944 0.00100 0.03487 0.00000 0.03487 2.07431 R15 2.03986 -0.00105 0.03570 0.00000 0.03570 2.07556 A1 2.06000 -0.00424 -0.06482 0.00000 -0.06579 1.99421 A2 2.12049 0.00143 0.04427 0.00000 0.04330 2.16379 A3 2.10215 0.00272 0.01947 0.00000 0.01850 2.12065 A4 1.96607 0.00803 0.11088 0.00000 0.04813 2.01420 A5 2.05048 0.01062 0.27969 0.00000 0.21886 2.26934 A6 1.93726 0.00280 0.05326 0.00000 -0.01382 1.92344 A7 1.91639 0.00003 0.01152 0.00000 0.01206 1.92846 A8 1.91045 -0.00113 -0.00037 0.00000 -0.00063 1.90981 A9 1.93362 0.00246 0.04598 0.00000 0.04571 1.97934 A10 1.89966 -0.00107 -0.02195 0.00000 -0.02256 1.87710 A11 1.89548 -0.00085 -0.03031 0.00000 -0.03100 1.86448 A12 1.90786 0.00050 -0.00554 0.00000 -0.00636 1.90150 A13 1.90182 -0.00083 -0.01763 0.00000 -0.01794 1.88388 A14 1.91264 -0.00039 0.00402 0.00000 0.00410 1.91674 A15 1.91884 0.00076 0.01641 0.00000 0.01637 1.93520 A16 1.90987 -0.00064 -0.00153 0.00000 -0.00142 1.90845 A17 1.92178 0.00112 0.02229 0.00000 0.02243 1.94421 A18 1.89886 -0.00003 -0.02354 0.00000 -0.02345 1.87542 A19 2.05306 -0.00610 -0.07870 0.00000 -0.07898 1.97408 A20 2.12922 0.00838 0.06172 0.00000 0.06139 2.19061 A21 2.10073 -0.00231 0.01662 0.00000 0.01623 2.11695 A22 2.00498 0.01117 0.18869 0.00000 0.08470 2.08968 A23 2.07853 0.01969 0.33579 0.00000 0.23271 2.31124 A24 1.92820 0.00110 0.03512 0.00000 -0.07123 1.85697 D1 2.30601 0.02749 0.42323 0.00000 0.43389 2.73990 D2 0.02142 0.00419 0.04284 0.00000 0.03210 0.05352 D3 -0.87167 0.02432 0.35106 0.00000 0.36180 -0.50986 D4 3.12693 0.00102 -0.02933 0.00000 -0.03999 3.08694 D5 -1.99697 0.01265 0.19485 0.00000 0.19537 -1.80160 D6 0.08738 0.01067 0.17476 0.00000 0.17465 0.26203 D7 2.19257 0.01212 0.19636 0.00000 0.19631 2.38888 D8 1.98848 -0.01260 -0.21182 0.00000 -0.21154 1.77694 D9 -2.21035 -0.01458 -0.23191 0.00000 -0.23226 -2.44262 D10 -0.10516 -0.01313 -0.21032 0.00000 -0.21061 -0.31576 D11 -1.04166 0.00112 0.01109 0.00000 0.01072 -1.03094 D12 1.04765 -0.00040 0.00092 0.00000 0.00064 1.04829 D13 3.13388 -0.00021 -0.01542 0.00000 -0.01560 3.11828 D14 3.13543 0.00011 -0.01232 0.00000 -0.01194 3.12349 D15 -1.05845 -0.00141 -0.02249 0.00000 -0.02202 -1.08047 D16 1.02778 -0.00122 -0.03883 0.00000 -0.03826 0.98952 D17 1.06507 0.00160 0.03575 0.00000 0.03547 1.10054 D18 -3.12880 0.00008 0.02558 0.00000 0.02539 -3.10341 D19 -1.04258 0.00028 0.00925 0.00000 0.00915 -1.03343 D20 1.04483 -0.00011 -0.00473 0.00000 -0.00389 1.04094 D21 -2.07659 0.00176 0.03561 0.00000 0.03523 -2.04135 D22 -1.05075 -0.00027 -0.00710 0.00000 -0.00673 -1.05748 D23 2.11102 0.00160 0.03324 0.00000 0.03239 2.14341 D24 3.13944 -0.00014 -0.00430 0.00000 -0.00368 3.13576 D25 0.01802 0.00173 0.03604 0.00000 0.03544 0.05346 D26 3.11141 -0.00657 -0.06035 0.00000 -0.07086 3.04055 D27 -0.82658 0.03250 0.44123 0.00000 0.45005 -0.37653 D28 -0.00946 -0.00462 -0.01893 0.00000 -0.02775 -0.03721 D29 2.33572 0.03446 0.48266 0.00000 0.49317 2.82889 Item Value Threshold Converged? Maximum Force 0.034455 0.000450 NO RMS Force 0.010046 0.000300 NO Maximum Displacement 0.866544 0.001800 NO RMS Displacement 0.198969 0.001200 NO Predicted change in Energy=-3.569090D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.419920 -0.592242 -0.710489 2 1 0 -5.206778 -1.594199 -1.037508 3 1 0 -6.473587 -0.357541 -0.656048 4 6 0 -4.482639 0.275561 -0.283679 5 1 0 -4.755129 1.338498 -0.357658 6 6 0 -2.908013 0.118388 -0.207075 7 1 0 -2.590406 -0.069981 0.826834 8 1 0 -2.599301 -0.738723 -0.807402 9 6 0 -2.134370 1.383046 -0.693983 10 1 0 -2.426299 1.578224 -1.739655 11 1 0 -2.403976 2.242522 -0.076692 12 6 0 -0.654886 1.185433 -0.567459 13 1 0 -0.287769 0.345944 -1.143302 14 6 0 0.163405 1.902413 0.219875 15 1 0 1.218932 1.615716 0.312431 16 1 0 0.072742 2.900653 0.668928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075309 0.000000 3 H 1.080862 1.810977 0.000000 4 C 1.346753 2.142111 2.122109 0.000000 5 H 2.072243 3.044157 2.432834 1.099799 0.000000 6 C 2.658589 2.984442 3.625107 1.584304 2.218824 7 H 3.262249 3.555899 4.166620 2.221078 2.841278 8 H 2.826082 2.753856 3.895933 2.202277 3.027327 9 C 3.833651 4.292050 4.675456 2.628544 2.642627 10 H 3.838212 4.276487 4.615401 2.836430 2.718609 11 H 4.187302 4.847607 4.863919 2.869254 2.534585 12 C 5.087842 5.354160 6.020456 3.944629 4.108459 13 H 5.235121 5.288856 6.244730 4.282621 4.643243 14 C 6.185661 6.530404 7.065713 4.948327 4.984328 15 H 7.070771 7.308601 8.000409 5.887213 6.017913 16 H 6.653754 7.140655 7.431407 5.343226 5.177118 6 7 8 9 10 6 C 0.000000 7 H 1.097874 0.000000 8 H 1.091025 1.765793 0.000000 9 C 1.560437 2.152241 2.175071 0.000000 10 H 2.170707 3.054567 2.503452 1.103062 0.000000 11 H 2.187006 2.489736 3.075697 1.091986 1.790876 12 C 2.518937 2.695618 2.746034 1.497976 2.160146 13 H 2.791771 3.058851 2.575367 2.165041 2.539185 14 C 3.577519 3.441252 3.957708 2.526786 3.263652 15 H 4.420809 4.197289 4.623453 3.508794 4.183321 16 H 4.170526 3.992738 4.750203 3.005329 3.714202 11 12 13 14 15 11 H 0.000000 12 C 2.101809 0.000000 13 H 3.035292 1.082180 0.000000 14 C 2.606736 1.342965 2.117642 0.000000 15 H 3.697264 2.114366 2.449822 1.097679 0.000000 16 H 2.668936 2.236085 3.152886 1.098340 1.758382 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 3.152806 0.135071 -0.029546 2 1 0 3.363611 1.179481 -0.174655 3 1 0 4.030594 -0.494730 0.003637 4 6 0 1.923364 -0.357848 0.213864 5 1 0 1.779897 -1.417048 -0.045115 6 6 0 0.524468 0.382488 0.284653 7 1 0 0.210893 0.512638 1.328711 8 1 0 0.616807 1.375681 -0.157362 9 6 0 -0.622701 -0.389373 -0.438671 10 1 0 -0.334319 -0.513900 -1.496062 11 1 0 -0.753487 -1.372260 0.018782 12 6 0 -1.923074 0.342937 -0.309502 13 1 0 -1.893398 1.338858 -0.731844 14 6 0 -3.017961 -0.116231 0.318147 15 1 0 -3.890906 0.538211 0.438862 16 1 0 -3.351107 -1.129187 0.581367 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0430190 1.2668375 1.2450876 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 208.5626230300 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= 9.95D-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\as12713\3rd Year Comp\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999739 0.022755 0.000273 0.001979 Ang= 2.62 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=4721884. 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) = -231.662249316 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0038 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 0.023436376 0.007951689 0.022209722 2 1 0.003689979 -0.002155667 0.008853780 3 1 0.006454383 0.006693304 -0.009547202 4 6 0.007052069 0.012680357 -0.045813570 5 1 -0.003708257 -0.012672355 0.026033191 6 6 -0.017700861 -0.010444721 0.004294452 7 1 -0.007238608 -0.000169255 -0.007248085 8 1 -0.001749310 0.002013163 0.003371544 9 6 -0.015750164 0.012022465 -0.006997264 10 1 0.004170935 0.000307997 0.010717778 11 1 -0.004938876 -0.003920199 -0.005714818 12 6 0.013132710 0.013331670 0.020324852 13 1 0.005256107 0.000932407 0.010058416 14 6 0.026108178 -0.003036608 -0.022586221 15 1 -0.013365060 -0.003389527 -0.006442157 16 1 -0.024849601 -0.020144719 -0.001514418 ------------------------------------------------------------------- Cartesian Forces: Max 0.045813570 RMS 0.013771446 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 0.039468469 RMS 0.011251139 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01308 0.01775 Eigenvalues --- 0.02619 0.02683 0.02720 0.03827 0.03899 Eigenvalues --- 0.04253 0.05371 0.05414 0.08852 0.09263 Eigenvalues --- 0.12568 0.12860 0.15319 0.15715 0.15985 Eigenvalues --- 0.16000 0.16002 0.16695 0.20156 0.22002 Eigenvalues --- 0.22109 0.22178 0.28460 0.28519 0.29013 Eigenvalues --- 0.36873 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37281 Eigenvalues --- 0.53928 0.55217 RFO step: Lambda=-4.14484586D-02 EMin= 2.36809390D-03 Quartic linear search produced a step of 0.16863. Iteration 1 RMS(Cart)= 0.09807802 RMS(Int)= 0.01273035 Iteration 2 RMS(Cart)= 0.01308189 RMS(Int)= 0.00355354 Iteration 3 RMS(Cart)= 0.00024935 RMS(Int)= 0.00354707 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00354707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03204 0.00005 0.00113 -0.00105 0.00008 2.03212 R2 2.04253 -0.00532 0.00231 -0.01543 -0.01312 2.02941 R3 2.54499 -0.03824 -0.00179 -0.06448 -0.06628 2.47872 R4 2.07832 -0.01308 0.00633 -0.03866 -0.03233 2.04598 R5 2.99390 -0.03554 0.00941 -0.11968 -0.11027 2.88363 R6 2.07468 -0.00889 0.00592 -0.02799 -0.02206 2.05262 R7 2.06174 -0.00393 0.00447 -0.01429 -0.00983 2.05191 R8 2.94880 -0.00756 0.00434 -0.02779 -0.02345 2.92535 R9 2.08449 -0.01121 0.00702 -0.03481 -0.02779 2.05670 R10 2.06355 -0.00510 0.00467 -0.01741 -0.01273 2.05082 R11 2.83076 0.00781 -0.00893 0.03325 0.02432 2.85508 R12 2.04502 -0.00429 0.00259 -0.01323 -0.01065 2.03438 R13 2.53784 -0.03947 -0.00260 -0.06576 -0.06836 2.46948 R14 2.07431 -0.01251 0.00588 -0.03684 -0.03096 2.04336 R15 2.07556 -0.01688 0.00602 -0.04765 -0.04163 2.03394 A1 1.99421 0.00575 -0.01109 0.03963 0.02835 2.02256 A2 2.16379 -0.00411 0.00730 -0.02694 -0.01982 2.14396 A3 2.12065 -0.00146 0.00312 -0.00946 -0.00653 2.11413 A4 2.01420 0.01285 0.00812 0.08038 0.07640 2.09060 A5 2.26934 -0.02429 0.03691 -0.10963 -0.08495 2.18439 A6 1.92344 0.01346 -0.00233 0.08418 0.06928 1.99272 A7 1.92846 -0.00123 0.00203 -0.01971 -0.01722 1.91124 A8 1.90981 0.00309 -0.00011 0.00945 0.00950 1.91931 A9 1.97934 -0.00990 0.00771 -0.04646 -0.03865 1.94068 A10 1.87710 -0.00168 -0.00380 0.00115 -0.00319 1.87391 A11 1.86448 0.00707 -0.00523 0.04186 0.03610 1.90058 A12 1.90150 0.00307 -0.00107 0.01667 0.01530 1.91680 A13 1.88388 0.00397 -0.00303 0.01842 0.01529 1.89917 A14 1.91674 -0.00212 0.00069 -0.01445 -0.01363 1.90312 A15 1.93520 -0.00490 0.00276 -0.01892 -0.01613 1.91907 A16 1.90845 -0.00245 -0.00024 -0.01757 -0.01774 1.89071 A17 1.94421 -0.00115 0.00378 -0.01435 -0.01050 1.93371 A18 1.87542 0.00653 -0.00395 0.04600 0.04210 1.91751 A19 1.97408 0.00977 -0.01332 0.06045 0.04711 2.02119 A20 2.19061 -0.00177 0.01035 -0.01697 -0.00665 2.18396 A21 2.11695 -0.00797 0.00274 -0.04305 -0.04035 2.07660 A22 2.08968 0.00272 0.01428 0.01607 0.01900 2.10868 A23 2.31124 -0.02278 0.03924 -0.13419 -0.10630 2.20494 A24 1.85697 0.02117 -0.01201 0.13349 0.11010 1.96706 D1 2.73990 0.01276 0.07317 0.18935 0.26414 3.00405 D2 0.05352 0.00214 0.00541 0.00458 0.00836 0.06188 D3 -0.50986 0.01526 0.06101 0.23000 0.29264 -0.21722 D4 3.08694 0.00464 -0.00674 0.04522 0.03686 3.12380 D5 -1.80160 0.00547 0.03295 0.07848 0.11124 -1.69036 D6 0.26203 0.00456 0.02945 0.07384 0.10275 0.36478 D7 2.38888 0.00399 0.03310 0.07039 0.10281 2.49169 D8 1.77694 -0.00521 -0.03567 -0.10118 -0.13610 1.64084 D9 -2.44262 -0.00612 -0.03917 -0.10582 -0.14459 -2.58721 D10 -0.31576 -0.00668 -0.03551 -0.10927 -0.14453 -0.46030 D11 -1.03094 -0.00074 0.00181 -0.00441 -0.00279 -1.03373 D12 1.04829 -0.00256 0.00011 -0.02294 -0.02301 1.02528 D13 3.11828 0.00114 -0.00263 0.01310 0.01036 3.12865 D14 3.12349 0.00207 -0.00201 0.02023 0.01855 -3.14115 D15 -1.08047 0.00025 -0.00371 0.00169 -0.00167 -1.08213 D16 0.98952 0.00395 -0.00645 0.03774 0.03171 1.02123 D17 1.10054 -0.00125 0.00598 -0.01163 -0.00590 1.09464 D18 -3.10341 -0.00307 0.00428 -0.03017 -0.02612 -3.12953 D19 -1.03343 0.00063 0.00154 0.00587 0.00725 -1.02617 D20 1.04094 0.00130 -0.00066 0.01389 0.01344 1.05438 D21 -2.04135 0.00109 0.00594 0.00667 0.01266 -2.02869 D22 -1.05748 0.00036 -0.00113 0.01297 0.01182 -1.04566 D23 2.14341 0.00015 0.00546 0.00575 0.01104 2.15446 D24 3.13576 -0.00009 -0.00062 0.01385 0.01327 -3.13416 D25 0.05346 -0.00030 0.00598 0.00663 0.01249 0.06595 D26 3.04055 0.00227 -0.01195 0.03932 0.02691 3.06746 D27 -0.37653 0.01187 0.07589 0.14462 0.22075 -0.15577 D28 -0.03721 0.00147 -0.00468 0.02822 0.02330 -0.01391 D29 2.82889 0.01107 0.08316 0.13353 0.21715 3.04604 Item Value Threshold Converged? Maximum Force 0.039468 0.000450 NO RMS Force 0.011251 0.000300 NO Maximum Displacement 0.359496 0.001800 NO RMS Displacement 0.104590 0.001200 NO Predicted change in Energy=-2.697955D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.305924 -0.565002 -0.677092 2 1 0 -5.028206 -1.585814 -0.869959 3 1 0 -6.357715 -0.350825 -0.711252 4 6 0 -4.437194 0.355762 -0.333567 5 1 0 -4.746216 1.391792 -0.275585 6 6 0 -2.928933 0.146971 -0.233146 7 1 0 -2.658530 -0.053697 0.799539 8 1 0 -2.634539 -0.718356 -0.819282 9 6 0 -2.157224 1.397709 -0.719466 10 1 0 -2.429452 1.597827 -1.754052 11 1 0 -2.451695 2.251545 -0.117792 12 6 0 -0.669492 1.167834 -0.591160 13 1 0 -0.272066 0.343419 -1.158031 14 6 0 0.131427 1.844287 0.188995 15 1 0 1.175262 1.576400 0.277575 16 1 0 -0.117495 2.733862 0.741394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075352 0.000000 3 H 1.073919 1.821532 0.000000 4 C 1.311682 2.099221 2.080941 0.000000 5 H 2.074493 3.049415 2.413182 1.082689 0.000000 6 C 2.520730 2.795535 3.497560 1.525951 2.203157 7 H 3.074177 3.278714 4.006837 2.148308 2.757493 8 H 2.679559 2.546506 3.742832 2.153884 3.034389 9 C 3.710572 4.143258 4.549897 2.536303 2.626775 10 H 3.756563 4.203654 4.507319 2.755273 2.756032 11 H 4.048751 4.682893 4.730911 2.753681 2.455383 12 C 4.950415 5.163205 5.888686 3.862821 4.095049 13 H 5.137729 5.140602 6.141393 4.245960 4.679297 14 C 6.009955 6.285601 6.909263 4.833329 4.920568 15 H 6.892225 7.056872 7.838222 5.776081 5.950124 16 H 6.309865 6.735810 7.110965 5.046850 4.925491 6 7 8 9 10 6 C 0.000000 7 H 1.086197 0.000000 8 H 1.085824 1.750123 0.000000 9 C 1.548027 2.159922 2.171526 0.000000 10 H 2.160467 3.049728 2.506104 1.088359 0.000000 11 H 2.161087 2.489663 3.057096 1.085247 1.762156 12 C 2.505077 2.717068 2.733343 1.510844 2.152828 13 H 2.820097 3.112073 2.612163 2.204016 2.565754 14 C 3.524896 3.429136 3.903118 2.502530 3.224015 15 H 4.375903 4.198527 4.580784 3.483028 4.137866 16 H 3.942831 3.772364 4.548520 2.842518 3.586499 11 12 13 14 15 11 H 0.000000 12 C 2.138867 0.000000 13 H 3.077958 1.076546 0.000000 14 C 2.632963 1.306790 2.056670 0.000000 15 H 3.710385 2.079602 2.382429 1.081297 0.000000 16 H 2.533637 2.129048 3.057110 1.076313 1.796126 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 3.041876 0.177949 -0.005291 2 1 0 3.179031 1.243846 -0.043169 3 1 0 3.938514 -0.411800 -0.044511 4 6 0 1.868497 -0.382594 0.166416 5 1 0 1.765968 -1.456057 0.069574 6 6 0 0.542009 0.366115 0.258032 7 1 0 0.279640 0.512743 1.301817 8 1 0 0.639111 1.349082 -0.192923 9 6 0 -0.594268 -0.421203 -0.438669 10 1 0 -0.329847 -0.567762 -1.484196 11 1 0 -0.688347 -1.395777 0.029429 12 6 0 -1.896294 0.335269 -0.315672 13 1 0 -1.911272 1.317187 -0.756767 14 6 0 -2.953057 -0.086231 0.327205 15 1 0 -3.827008 0.542334 0.428781 16 1 0 -3.098380 -1.069625 0.739839 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8666472 1.3375836 1.3111243 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 212.5419434283 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= 9.22D-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\as12713\3rd Year Comp\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.009956 -0.001278 -0.001944 Ang= 1.17 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=4722236. 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) = -231.687198691 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007364586 -0.005604243 0.007769067 2 1 0.001125585 0.000642908 0.001443375 3 1 0.000161339 0.000584740 -0.004636166 4 6 0.013498083 0.009651144 -0.017507703 5 1 -0.002655583 -0.005540014 0.010355917 6 6 -0.008485401 -0.000570602 0.002051369 7 1 0.000780086 0.001447928 -0.000136985 8 1 -0.000600672 0.000363966 0.000659658 9 6 0.002783910 -0.001284064 -0.001403832 10 1 0.000824758 -0.000156776 0.001584946 11 1 0.000457064 0.000293181 -0.001224417 12 6 -0.010599392 -0.003070912 -0.003246327 13 1 -0.001357840 -0.001346935 0.000753182 14 6 0.024647743 0.009438435 0.005349341 15 1 -0.003834808 -0.000041682 -0.002336966 16 1 -0.009380287 -0.004807071 0.000525542 ------------------------------------------------------------------- Cartesian Forces: Max 0.024647743 RMS 0.006436134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011494920 RMS 0.003007078 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.49D-02 DEPred=-2.70D-02 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 6.58D-01 DXNew= 8.4853D-01 1.9729D+00 Trust test= 9.25D-01 RLast= 6.58D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.01253 0.01659 Eigenvalues --- 0.02628 0.02691 0.02737 0.03921 0.04085 Eigenvalues --- 0.04293 0.05358 0.05426 0.08722 0.09030 Eigenvalues --- 0.12505 0.12664 0.15162 0.15848 0.15962 Eigenvalues --- 0.16000 0.16024 0.16554 0.20358 0.21938 Eigenvalues --- 0.22023 0.22750 0.28323 0.28496 0.28862 Eigenvalues --- 0.36446 0.37169 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37327 Eigenvalues --- 0.53871 0.59998 RFO step: Lambda=-5.34711562D-03 EMin= 2.36448065D-03 Quartic linear search produced a step of 0.23452. Iteration 1 RMS(Cart)= 0.05983648 RMS(Int)= 0.00433295 Iteration 2 RMS(Cart)= 0.00468839 RMS(Int)= 0.00150787 Iteration 3 RMS(Cart)= 0.00002224 RMS(Int)= 0.00150770 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00150770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03212 -0.00058 0.00002 -0.00201 -0.00199 2.03013 R2 2.02941 0.00011 -0.00308 0.00249 -0.00059 2.02882 R3 2.47872 0.00590 -0.01554 0.02398 0.00844 2.48716 R4 2.04598 -0.00399 -0.00758 -0.00745 -0.01503 2.03095 R5 2.88363 -0.00458 -0.02586 0.00054 -0.02532 2.85831 R6 2.05262 -0.00020 -0.00517 0.00291 -0.00226 2.05036 R7 2.05191 -0.00081 -0.00230 -0.00118 -0.00349 2.04842 R8 2.92535 0.00098 -0.00550 0.00800 0.00250 2.92784 R9 2.05670 -0.00174 -0.00652 -0.00110 -0.00762 2.04908 R10 2.05082 -0.00057 -0.00299 0.00020 -0.00279 2.04803 R11 2.85508 -0.00045 0.00570 -0.00570 0.00000 2.85508 R12 2.03438 0.00013 -0.00250 0.00219 -0.00031 2.03407 R13 2.46948 0.01149 -0.01603 0.03688 0.02084 2.49032 R14 2.04336 -0.00388 -0.00726 -0.00722 -0.01448 2.02888 R15 2.03394 -0.00153 -0.00976 0.00215 -0.00761 2.02633 A1 2.02256 0.00057 0.00665 0.00086 0.00576 2.02832 A2 2.14396 -0.00248 -0.00465 -0.01199 -0.01839 2.12557 A3 2.11413 0.00210 -0.00153 0.01798 0.01469 2.12882 A4 2.09060 -0.00101 0.01792 -0.01054 0.00058 2.09118 A5 2.18439 -0.00139 -0.01992 0.01451 -0.01220 2.17219 A6 1.99272 0.00320 0.01625 0.01764 0.02709 2.01981 A7 1.91124 -0.00018 -0.00404 0.01109 0.00715 1.91839 A8 1.91931 -0.00144 0.00223 -0.01132 -0.00899 1.91032 A9 1.94068 0.00336 -0.00907 0.02549 0.01645 1.95713 A10 1.87391 0.00073 -0.00075 0.00181 0.00092 1.87482 A11 1.90058 -0.00160 0.00847 -0.01607 -0.00781 1.89277 A12 1.91680 -0.00097 0.00359 -0.01184 -0.00828 1.90852 A13 1.89917 -0.00082 0.00359 -0.00556 -0.00189 1.89727 A14 1.90312 -0.00046 -0.00320 0.00800 0.00475 1.90787 A15 1.91907 0.00395 -0.00378 0.02671 0.02288 1.94195 A16 1.89071 0.00018 -0.00416 -0.00487 -0.00908 1.88163 A17 1.93371 -0.00168 -0.00246 -0.01200 -0.01448 1.91923 A18 1.91751 -0.00121 0.00987 -0.01240 -0.00273 1.91478 A19 2.02119 -0.00105 0.01105 -0.01550 -0.00484 2.01634 A20 2.18396 -0.00011 -0.00156 0.00077 -0.00118 2.18277 A21 2.07660 0.00120 -0.00946 0.01730 0.00745 2.08405 A22 2.10868 0.00314 0.00446 0.02062 0.02394 2.13262 A23 2.20494 -0.01034 -0.02493 -0.05612 -0.08219 2.12275 A24 1.96706 0.00739 0.02582 0.03567 0.06035 2.02741 D1 3.00405 0.00369 0.06195 0.03805 0.09946 3.10350 D2 0.06188 -0.00180 0.00196 -0.10160 -0.09905 -0.03717 D3 -0.21722 0.00673 0.06863 0.14549 0.21353 -0.00369 D4 3.12380 0.00125 0.00864 0.00584 0.01502 3.13882 D5 -1.69036 0.00159 0.02609 -0.04362 -0.01703 -1.70739 D6 0.36478 0.00152 0.02410 -0.04149 -0.01701 0.34777 D7 2.49169 0.00157 0.02411 -0.04713 -0.02272 2.46897 D8 1.64084 -0.00323 -0.03192 -0.17354 -0.20575 1.43509 D9 -2.58721 -0.00330 -0.03391 -0.17141 -0.20573 -2.79294 D10 -0.46030 -0.00326 -0.03390 -0.17705 -0.21144 -0.67173 D11 -1.03373 0.00057 -0.00065 0.02127 0.02060 -1.01313 D12 1.02528 0.00005 -0.00540 0.01679 0.01130 1.03659 D13 3.12865 0.00070 0.00243 0.02297 0.02541 -3.12912 D14 -3.14115 -0.00027 0.00435 0.00197 0.00644 -3.13471 D15 -1.08213 -0.00079 -0.00039 -0.00251 -0.00285 -1.08499 D16 1.02123 -0.00014 0.00744 0.00367 0.01126 1.03249 D17 1.09464 0.00034 -0.00138 0.01590 0.01446 1.10910 D18 -3.12953 -0.00018 -0.00613 0.01142 0.00517 -3.12436 D19 -1.02617 0.00047 0.00170 0.01761 0.01928 -1.00689 D20 1.05438 0.00041 0.00315 0.04454 0.04761 1.10199 D21 -2.02869 -0.00033 0.00297 -0.00799 -0.00498 -2.03367 D22 -1.04566 -0.00006 0.00277 0.04177 0.04454 -1.00111 D23 2.15446 -0.00080 0.00259 -0.01076 -0.00804 2.14641 D24 -3.13416 0.00156 0.00311 0.06339 0.06639 -3.06777 D25 0.06595 0.00082 0.00293 0.01085 0.01381 0.07976 D26 3.06746 0.00136 0.00631 0.06818 0.07457 -3.14116 D27 -0.15577 0.00484 0.05177 0.07255 0.12443 -0.03134 D28 -0.01391 0.00067 0.00546 0.01514 0.02049 0.00658 D29 3.04604 0.00415 0.05093 0.01951 0.07035 3.11639 Item Value Threshold Converged? Maximum Force 0.011495 0.000450 NO RMS Force 0.003007 0.000300 NO Maximum Displacement 0.273125 0.001800 NO RMS Displacement 0.061397 0.001200 NO Predicted change in Energy=-4.539770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.300662 -0.560128 -0.689892 2 1 0 -4.980332 -1.554665 -0.939708 3 1 0 -6.353496 -0.366456 -0.771526 4 6 0 -4.444758 0.376680 -0.340518 5 1 0 -4.796267 1.370470 -0.131054 6 6 0 -2.953157 0.165635 -0.204883 7 1 0 -2.696758 -0.002095 0.835961 8 1 0 -2.662171 -0.720277 -0.757598 9 6 0 -2.142335 1.381333 -0.719785 10 1 0 -2.400709 1.557076 -1.758112 11 1 0 -2.421107 2.263287 -0.154978 12 6 0 -0.655986 1.142768 -0.591324 13 1 0 -0.264814 0.327670 -1.175447 14 6 0 0.160128 1.843050 0.170394 15 1 0 1.211537 1.633071 0.226464 16 1 0 -0.187105 2.676294 0.749125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074301 0.000000 3 H 1.073608 1.823652 0.000000 4 C 1.316147 2.091880 2.093155 0.000000 5 H 2.072179 3.040430 2.419107 1.074733 0.000000 6 C 2.504545 2.758413 3.488053 1.512551 2.203209 7 H 3.069192 3.283014 4.011048 2.140812 2.688306 8 H 2.644214 2.470474 3.708270 2.134218 3.052563 9 C 3.707451 4.089337 4.559750 2.540536 2.718469 10 H 3.746114 4.123975 4.505314 2.753370 2.901867 11 H 4.068125 4.662852 4.770677 2.772882 2.537534 12 C 4.947988 5.108570 5.896766 3.873576 4.172005 13 H 5.136508 5.082802 6.141418 4.262798 4.765737 14 C 6.027901 6.261081 6.942365 4.859656 4.987991 15 H 6.932428 7.061222 7.888207 5.821826 6.024158 16 H 6.220423 6.612730 7.042377 4.960157 4.870756 6 7 8 9 10 6 C 0.000000 7 H 1.085002 0.000000 8 H 1.083977 1.748259 0.000000 9 C 1.549348 2.154438 2.165277 0.000000 10 H 2.157273 3.041032 2.501145 1.084327 0.000000 11 H 2.164650 2.487951 3.053344 1.083772 1.751910 12 C 2.526088 2.740913 2.742875 1.510844 2.139417 13 H 2.862768 3.173147 2.649549 2.200664 2.532388 14 C 3.556276 3.465450 3.923925 2.511362 3.218510 15 H 4.436677 4.280190 4.638128 3.493883 4.122213 16 H 3.855461 3.671466 4.464623 2.767227 3.526887 11 12 13 14 15 11 H 0.000000 12 C 2.135793 0.000000 13 H 3.072062 1.076383 0.000000 14 C 2.635383 1.317821 2.070807 0.000000 15 H 3.706585 2.096858 2.418478 1.073636 0.000000 16 H 2.445147 2.090061 3.037441 1.072285 1.821452 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 3.038280 0.193848 -0.007051 2 1 0 3.125024 1.264324 -0.033114 3 1 0 3.950510 -0.358974 -0.128938 4 6 0 1.873753 -0.404247 0.128606 5 1 0 1.819506 -1.477530 0.115464 6 6 0 0.556576 0.317597 0.306918 7 1 0 0.294624 0.354100 1.359190 8 1 0 0.655724 1.340281 -0.038473 9 6 0 -0.597049 -0.374300 -0.461787 10 1 0 -0.336399 -0.419302 -1.513358 11 1 0 -0.707071 -1.391283 -0.103733 12 6 0 -1.898715 0.371935 -0.284449 13 1 0 -1.915753 1.374428 -0.676005 14 6 0 -2.973810 -0.110738 0.305339 15 1 0 -3.876663 0.461493 0.405853 16 1 0 -3.003701 -1.112106 0.687655 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9787359 1.3315741 1.3066041 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 212.4360477489 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= 9.02D-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\as12713\3rd Year Comp\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999264 -0.038347 -0.000393 -0.000878 Ang= -4.40 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=4722168. 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) = -231.691185050 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 -0.000268635 0.001430280 -0.003509165 2 1 -0.000104172 -0.000685432 0.001211370 3 1 0.000130017 0.000043945 0.000786260 4 6 0.000967930 -0.001801289 -0.000537655 5 1 -0.001060227 0.000846349 0.002247318 6 6 -0.000196811 0.000320272 -0.001149752 7 1 -0.000045186 0.000854230 0.001002020 8 1 0.000443086 -0.001032621 0.000401162 9 6 0.001689621 -0.000872023 0.001707504 10 1 0.000067554 0.000118651 -0.001272513 11 1 -0.000356957 0.000815568 0.000219542 12 6 0.001810149 0.001013577 0.000036160 13 1 -0.000319084 -0.000846161 0.000026663 14 6 -0.001519385 -0.000053441 -0.003171672 15 1 -0.000529571 -0.000949650 0.000010116 16 1 -0.000708328 0.000797747 0.001992643 ------------------------------------------------------------------- Cartesian Forces: Max 0.003509165 RMS 0.001170796 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 0.002492327 RMS 0.000740313 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -3.99D-03 DEPred=-4.54D-03 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 1.4270D+00 1.4968D+00 Trust test= 8.78D-01 RLast= 4.99D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00237 0.00238 0.01285 0.01704 Eigenvalues --- 0.02656 0.02722 0.03019 0.03641 0.04022 Eigenvalues --- 0.04160 0.05348 0.05375 0.08952 0.09152 Eigenvalues --- 0.12650 0.12816 0.15155 0.15955 0.16001 Eigenvalues --- 0.16011 0.16187 0.16666 0.20386 0.21946 Eigenvalues --- 0.22136 0.22655 0.28245 0.28527 0.28960 Eigenvalues --- 0.36788 0.37150 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37294 0.37410 Eigenvalues --- 0.53965 0.60338 RFO step: Lambda=-1.31495013D-03 EMin= 2.28137427D-03 Quartic linear search produced a step of 0.06756. Iteration 1 RMS(Cart)= 0.08741626 RMS(Int)= 0.00768288 Iteration 2 RMS(Cart)= 0.01084788 RMS(Int)= 0.00016372 Iteration 3 RMS(Cart)= 0.00008982 RMS(Int)= 0.00014389 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03013 0.00032 -0.00013 0.00083 0.00070 2.03083 R2 2.02882 -0.00018 -0.00004 -0.00068 -0.00072 2.02811 R3 2.48716 0.00000 0.00057 -0.00101 -0.00044 2.48672 R4 2.03095 0.00157 -0.00102 0.00368 0.00267 2.03362 R5 2.85831 0.00029 -0.00171 -0.00093 -0.00264 2.85567 R6 2.05036 0.00082 -0.00015 0.00202 0.00186 2.05222 R7 2.04842 0.00076 -0.00024 0.00193 0.00169 2.05011 R8 2.92784 0.00024 0.00017 0.00059 0.00076 2.92860 R9 2.04908 0.00122 -0.00051 0.00294 0.00243 2.05151 R10 2.04803 0.00087 -0.00019 0.00228 0.00209 2.05012 R11 2.85508 -0.00133 0.00000 -0.00455 -0.00455 2.85053 R12 2.03407 0.00051 -0.00002 0.00132 0.00130 2.03537 R13 2.49032 -0.00249 0.00141 -0.00555 -0.00414 2.48618 R14 2.02888 -0.00033 -0.00098 -0.00152 -0.00250 2.02638 R15 2.02633 0.00192 -0.00051 0.00474 0.00423 2.03055 A1 2.02832 0.00015 0.00039 0.00177 0.00167 2.02998 A2 2.12557 0.00030 -0.00124 0.00207 0.00034 2.12591 A3 2.12882 -0.00040 0.00099 -0.00216 -0.00167 2.12715 A4 2.09118 -0.00092 0.00004 -0.00471 -0.00504 2.08614 A5 2.17219 0.00120 -0.00082 0.00524 0.00404 2.17623 A6 2.01981 -0.00028 0.00183 -0.00053 0.00092 2.02073 A7 1.91839 -0.00026 0.00048 -0.00505 -0.00457 1.91381 A8 1.91032 0.00042 -0.00061 0.00553 0.00493 1.91525 A9 1.95713 -0.00022 0.00111 -0.00173 -0.00062 1.95651 A10 1.87482 0.00001 0.00006 0.00105 0.00111 1.87594 A11 1.89277 0.00015 -0.00053 -0.00052 -0.00106 1.89171 A12 1.90852 -0.00010 -0.00056 0.00079 0.00023 1.90874 A13 1.89727 0.00010 -0.00013 -0.00026 -0.00038 1.89690 A14 1.90787 -0.00008 0.00032 0.00181 0.00211 1.90998 A15 1.94195 0.00030 0.00155 0.00174 0.00327 1.94522 A16 1.88163 0.00001 -0.00061 -0.00115 -0.00176 1.87987 A17 1.91923 -0.00048 -0.00098 -0.00667 -0.00765 1.91159 A18 1.91478 0.00014 -0.00018 0.00443 0.00421 1.91899 A19 2.01634 0.00016 -0.00033 0.00062 0.00022 2.01656 A20 2.18277 -0.00122 -0.00008 -0.00570 -0.00585 2.17692 A21 2.08405 0.00106 0.00050 0.00498 0.00541 2.08946 A22 2.13262 -0.00113 0.00162 -0.00607 -0.00471 2.12790 A23 2.12275 0.00074 -0.00555 0.00091 -0.00490 2.11785 A24 2.02741 0.00043 0.00408 0.00616 0.00998 2.03739 D1 3.10350 0.00135 0.00672 0.03943 0.04608 -3.13360 D2 -0.03717 0.00098 -0.00669 0.03708 0.03045 -0.00672 D3 -0.00369 -0.00044 0.01443 -0.02133 -0.00696 -0.01066 D4 3.13882 -0.00081 0.00101 -0.02368 -0.02260 3.11622 D5 -1.70739 -0.00068 -0.00115 -0.21400 -0.21510 -1.92249 D6 0.34777 -0.00057 -0.00115 -0.21241 -0.21352 0.13425 D7 2.46897 -0.00055 -0.00154 -0.20872 -0.21022 2.25876 D8 1.43509 -0.00103 -0.01390 -0.21627 -0.23021 1.20488 D9 -2.79294 -0.00093 -0.01390 -0.21468 -0.22863 -3.02156 D10 -0.67173 -0.00091 -0.01428 -0.21099 -0.22532 -0.89705 D11 -1.01313 -0.00032 0.00139 0.00065 0.00205 -1.01109 D12 1.03659 -0.00030 0.00076 0.00015 0.00091 1.03750 D13 -3.12912 0.00002 0.00172 0.00803 0.00976 -3.11937 D14 -3.13471 0.00004 0.00043 0.00846 0.00890 -3.12581 D15 -1.08499 0.00006 -0.00019 0.00796 0.00776 -1.07723 D16 1.03249 0.00038 0.00076 0.01584 0.01661 1.04909 D17 1.10910 0.00000 0.00098 0.00707 0.00804 1.11714 D18 -3.12436 0.00002 0.00035 0.00656 0.00690 -3.11746 D19 -1.00689 0.00034 0.00130 0.01445 0.01575 -0.99114 D20 1.10199 -0.00017 0.00322 0.00055 0.00376 1.10575 D21 -2.03367 0.00018 -0.00034 0.02209 0.02173 -2.01194 D22 -1.00111 -0.00017 0.00301 0.00419 0.00721 -0.99391 D23 2.14641 0.00017 -0.00054 0.02572 0.02517 2.17159 D24 -3.06777 0.00003 0.00449 0.00693 0.01143 -3.05634 D25 0.07976 0.00037 0.00093 0.02847 0.02940 0.10916 D26 -3.14116 -0.00077 0.00504 -0.02583 -0.02080 3.12123 D27 -0.03134 0.00083 0.00841 0.01310 0.02150 -0.00984 D28 0.00658 -0.00041 0.00138 -0.00350 -0.00211 0.00447 D29 3.11639 0.00119 0.00475 0.03543 0.04019 -3.12660 Item Value Threshold Converged? Maximum Force 0.002492 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.411132 0.001800 NO RMS Displacement 0.096139 0.001200 NO Predicted change in Energy=-8.623185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.273709 -0.520071 -0.779597 2 1 0 -4.932604 -1.471941 -1.143613 3 1 0 -6.330267 -0.340196 -0.835698 4 6 0 -4.443613 0.367121 -0.274168 5 1 0 -4.826060 1.306127 0.086508 6 6 0 -2.952043 0.168172 -0.135515 7 1 0 -2.693208 0.065976 0.914214 8 1 0 -2.656768 -0.748625 -0.634760 9 6 0 -2.148289 1.355430 -0.723834 10 1 0 -2.415504 1.472105 -1.769558 11 1 0 -2.424943 2.269193 -0.208603 12 6 0 -0.661816 1.127792 -0.605674 13 1 0 -0.275752 0.286085 -1.155730 14 6 0 0.152394 1.857753 0.125835 15 1 0 1.201131 1.644004 0.191524 16 1 0 -0.206941 2.694789 0.695788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074671 0.000000 3 H 1.073228 1.824588 0.000000 4 C 1.315913 2.092175 2.091669 0.000000 5 H 2.070152 3.040101 2.413190 1.076144 0.000000 6 C 2.505724 2.762038 3.487276 1.511154 2.203673 7 H 3.141883 3.408039 4.056521 2.137020 2.602331 8 H 2.630893 2.441628 3.701593 2.137225 3.073770 9 C 3.645390 3.990320 4.514046 2.539186 2.798132 10 H 3.621895 3.923648 4.413831 2.751437 3.046852 11 H 4.027592 4.599858 4.738535 2.774383 2.603833 12 C 4.900537 5.028680 5.859970 3.871757 4.225144 13 H 5.076508 4.977657 6.095228 4.260843 4.825862 14 C 5.993033 6.209313 6.912338 4.848223 5.009075 15 H 6.895640 7.008168 7.855839 5.806069 6.037567 16 H 6.179339 6.563302 7.003693 4.930339 4.861673 6 7 8 9 10 6 C 0.000000 7 H 1.085988 0.000000 8 H 1.084873 1.750492 0.000000 9 C 1.549749 2.154723 2.166457 0.000000 10 H 2.158289 3.042524 2.505518 1.085613 0.000000 11 H 2.167363 2.487337 3.056563 1.084879 1.752718 12 C 2.527263 2.750285 2.738909 1.508437 2.132745 13 H 2.866579 3.190174 2.647880 2.199188 2.522294 14 C 3.544081 3.453905 3.906802 2.503479 3.214862 15 H 4.419716 4.263606 4.614196 3.484217 4.117699 16 H 3.822361 3.624900 4.430476 2.752825 3.528547 11 12 13 14 15 11 H 0.000000 12 C 2.137540 0.000000 13 H 3.073888 1.077070 0.000000 14 C 2.631311 1.315631 2.072646 0.000000 15 H 3.701267 2.091069 2.416656 1.072312 0.000000 16 H 2.432815 2.087150 3.038867 1.074522 1.827867 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 3.006560 0.206542 -0.074237 2 1 0 3.064467 1.279584 -0.086275 3 1 0 3.927014 -0.321333 -0.235262 4 6 0 1.873033 -0.424403 0.146334 5 1 0 1.858444 -1.500389 0.157586 6 6 0 0.548812 0.253629 0.411472 7 1 0 0.259392 0.097689 1.446503 8 1 0 0.647662 1.323072 0.258267 9 6 0 -0.579217 -0.293821 -0.499336 10 1 0 -0.287587 -0.154882 -1.535774 11 1 0 -0.695567 -1.358941 -0.329203 12 6 0 -1.886633 0.413972 -0.244240 13 1 0 -1.895108 1.467924 -0.466033 14 6 0 -2.967007 -0.159144 0.240749 15 1 0 -3.868718 0.392253 0.421672 16 1 0 -2.983290 -1.205627 0.484069 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5995370 1.3443674 1.3225773 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 212.7400486009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as12713\3rd Year Comp\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998019 -0.062899 0.000820 -0.001009 Ang= -7.21 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=4722239. 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) = -231.692115597 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 -0.000143587 -0.000562846 0.000274553 2 1 -0.000055238 0.000189556 -0.000440532 3 1 -0.000012606 0.000344901 -0.000634645 4 6 0.000780146 -0.000948109 0.000461961 5 1 0.000196206 0.000578100 0.000630547 6 6 -0.000430196 -0.000332340 -0.000445110 7 1 0.000107473 0.000569567 0.000224145 8 1 -0.000190424 -0.000294889 0.000340688 9 6 0.000024980 0.000558453 -0.001027035 10 1 -0.000713704 -0.000085649 -0.000173654 11 1 0.000055357 0.000026155 -0.000046306 12 6 0.000089261 -0.001152409 0.000468249 13 1 -0.000052504 0.000366703 -0.000441820 14 6 -0.001426670 -0.000254313 0.000800317 15 1 0.000712767 0.000344701 0.000055117 16 1 0.001058739 0.000652419 -0.000046474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426670 RMS 0.000530429 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 0.001204993 RMS 0.000439327 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -9.31D-04 DEPred=-8.62D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-01 DXNew= 2.4000D+00 1.6479D+00 Trust test= 1.08D+00 RLast= 5.49D-01 DXMaxT set to 1.65D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00139 0.00238 0.00240 0.01315 0.01714 Eigenvalues --- 0.02670 0.02705 0.03249 0.04018 0.04133 Eigenvalues --- 0.04602 0.05345 0.05408 0.09044 0.09149 Eigenvalues --- 0.12679 0.12909 0.15307 0.15953 0.15991 Eigenvalues --- 0.16055 0.16152 0.16611 0.20314 0.21933 Eigenvalues --- 0.22132 0.22875 0.28201 0.28617 0.29395 Eigenvalues --- 0.36576 0.37172 0.37219 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37284 0.37610 Eigenvalues --- 0.54061 0.61063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.89900941D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53908 -0.53908 Iteration 1 RMS(Cart)= 0.09658068 RMS(Int)= 0.04382255 Iteration 2 RMS(Cart)= 0.07271659 RMS(Int)= 0.00251095 Iteration 3 RMS(Cart)= 0.00357399 RMS(Int)= 0.00008103 Iteration 4 RMS(Cart)= 0.00000546 RMS(Int)= 0.00008086 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03083 -0.00004 0.00038 -0.00007 0.00031 2.03114 R2 2.02811 0.00010 -0.00039 0.00055 0.00016 2.02827 R3 2.48672 0.00046 -0.00024 0.00075 0.00051 2.48722 R4 2.03362 0.00065 0.00144 0.00304 0.00447 2.03809 R5 2.85567 -0.00083 -0.00142 -0.00406 -0.00549 2.85018 R6 2.05222 0.00019 0.00101 0.00099 0.00199 2.05421 R7 2.05011 0.00004 0.00091 0.00039 0.00131 2.05142 R8 2.92860 0.00038 0.00041 0.00208 0.00249 2.93109 R9 2.05151 0.00033 0.00131 0.00170 0.00301 2.05452 R10 2.05012 -0.00001 0.00113 0.00012 0.00125 2.05137 R11 2.85053 0.00045 -0.00245 0.00221 -0.00025 2.85029 R12 2.03537 -0.00008 0.00070 -0.00028 0.00042 2.03578 R13 2.48618 0.00108 -0.00223 0.00239 0.00016 2.48634 R14 2.02638 0.00063 -0.00135 0.00319 0.00184 2.02821 R15 2.03055 0.00013 0.00228 0.00061 0.00288 2.03344 A1 2.02998 -0.00004 0.00090 -0.00076 -0.00020 2.02978 A2 2.12591 0.00019 0.00018 0.00261 0.00245 2.12836 A3 2.12715 -0.00013 -0.00090 -0.00094 -0.00218 2.12497 A4 2.08614 0.00022 -0.00272 0.00305 0.00026 2.08640 A5 2.17623 0.00060 0.00218 0.00530 0.00742 2.18365 A6 2.02073 -0.00082 0.00049 -0.00803 -0.00760 2.01313 A7 1.91381 0.00025 -0.00246 0.00027 -0.00222 1.91159 A8 1.91525 0.00021 0.00266 0.00107 0.00374 1.91898 A9 1.95651 -0.00086 -0.00034 -0.00704 -0.00739 1.94912 A10 1.87594 -0.00006 0.00060 0.00251 0.00311 1.87905 A11 1.89171 0.00016 -0.00057 0.00002 -0.00058 1.89112 A12 1.90874 0.00034 0.00012 0.00356 0.00368 1.91243 A13 1.89690 -0.00033 -0.00020 -0.00410 -0.00430 1.89260 A14 1.90998 0.00022 0.00114 -0.00083 0.00029 1.91027 A15 1.94522 -0.00043 0.00176 -0.00347 -0.00171 1.94351 A16 1.87987 -0.00008 -0.00095 -0.00070 -0.00165 1.87822 A17 1.91159 0.00069 -0.00412 0.01137 0.00725 1.91883 A18 1.91899 -0.00006 0.00227 -0.00219 0.00006 1.91906 A19 2.01656 -0.00032 0.00012 -0.00274 -0.00271 2.01385 A20 2.17692 0.00038 -0.00316 0.00374 0.00050 2.17742 A21 2.08946 -0.00006 0.00292 -0.00038 0.00245 2.09191 A22 2.12790 -0.00021 -0.00254 -0.00198 -0.00466 2.12324 A23 2.11785 0.00120 -0.00264 0.01414 0.01136 2.12921 A24 2.03739 -0.00099 0.00538 -0.01189 -0.00665 2.03074 D1 -3.13360 -0.00061 0.02484 -0.03078 -0.00596 -3.13956 D2 -0.00672 -0.00020 0.01641 -0.00388 0.01256 0.00584 D3 -0.01066 0.00041 -0.00375 0.02950 0.02572 0.01506 D4 3.11622 0.00082 -0.01218 0.05640 0.04424 -3.12272 D5 -1.92249 -0.00080 -0.11596 -0.24230 -0.35822 -2.28071 D6 0.13425 -0.00060 -0.11511 -0.23845 -0.35353 -0.21929 D7 2.25876 -0.00060 -0.11332 -0.23791 -0.35123 1.90753 D8 1.20488 -0.00039 -0.12410 -0.21623 -0.34034 0.86455 D9 -3.02156 -0.00019 -0.12325 -0.21238 -0.33565 2.92597 D10 -0.89705 -0.00020 -0.12147 -0.21185 -0.33334 -1.23039 D11 -1.01109 0.00013 0.00110 -0.01955 -0.01844 -1.02952 D12 1.03750 -0.00003 0.00049 -0.02319 -0.02270 1.01479 D13 -3.11937 -0.00024 0.00526 -0.02881 -0.02355 3.14027 D14 -3.12581 0.00026 0.00480 -0.01544 -0.01064 -3.13645 D15 -1.07723 0.00010 0.00418 -0.01909 -0.01491 -1.09213 D16 1.04909 -0.00011 0.00895 -0.02470 -0.01575 1.03334 D17 1.11714 0.00005 0.00434 -0.02041 -0.01608 1.10107 D18 -3.11746 -0.00011 0.00372 -0.02406 -0.02034 -3.13780 D19 -0.99114 -0.00031 0.00849 -0.02967 -0.02118 -1.01232 D20 1.10575 0.00009 0.00203 0.03759 0.03960 1.14536 D21 -2.01194 -0.00016 0.01172 0.00728 0.01899 -1.99294 D22 -0.99391 0.00033 0.00388 0.03740 0.04129 -0.95262 D23 2.17159 0.00008 0.01357 0.00710 0.02067 2.19226 D24 -3.05634 0.00005 0.00616 0.03272 0.03888 -3.01746 D25 0.10916 -0.00020 0.01585 0.00241 0.01827 0.12743 D26 3.12123 0.00038 -0.01121 0.02918 0.01798 3.13921 D27 -0.00984 -0.00040 0.01159 -0.00236 0.00924 -0.00060 D28 0.00447 0.00012 -0.00114 -0.00228 -0.00343 0.00105 D29 -3.12660 -0.00065 0.02166 -0.03382 -0.01216 -3.13876 Item Value Threshold Converged? Maximum Force 0.001205 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.627823 0.001800 NO RMS Displacement 0.167355 0.001200 NO Predicted change in Energy=-5.571271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.231780 -0.420618 -0.890298 2 1 0 -4.860384 -1.244202 -1.472575 3 1 0 -6.286388 -0.231238 -0.953058 4 6 0 -4.436986 0.324600 -0.151862 5 1 0 -4.851543 1.140532 0.418737 6 6 0 -2.945099 0.141731 -0.026755 7 1 0 -2.666442 0.137237 1.023956 8 1 0 -2.652429 -0.814475 -0.449204 9 6 0 -2.166845 1.282146 -0.733560 10 1 0 -2.448512 1.291243 -1.783606 11 1 0 -2.458143 2.236930 -0.307030 12 6 0 -0.676182 1.093145 -0.602441 13 1 0 -0.274454 0.228279 -1.103617 14 6 0 0.125384 1.893490 0.066919 15 1 0 1.181006 1.709913 0.129389 16 1 0 -0.239194 2.765000 0.582122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074836 0.000000 3 H 1.073313 1.824686 0.000000 4 C 1.316182 2.093964 2.090732 0.000000 5 H 2.072521 3.043698 2.412956 1.078511 0.000000 6 C 2.508157 2.771195 3.487314 1.508250 2.197862 7 H 3.249082 3.599225 4.141059 2.133654 2.479427 8 H 2.646269 2.471238 3.714794 2.137884 3.067814 9 C 3.509672 3.766129 4.394218 2.531562 2.924970 10 H 3.387484 3.513168 4.211538 2.747911 3.263064 11 H 3.885334 4.387201 4.600507 2.756248 2.730786 12 C 4.809139 4.871126 5.775062 3.864884 4.298685 13 H 5.004164 4.830641 6.031350 4.271041 4.909126 14 C 5.913591 6.088763 6.831226 4.829544 5.045842 15 H 6.833941 6.913137 7.791132 5.793101 6.066264 16 H 6.102630 6.453749 6.921183 4.910778 4.892786 6 7 8 9 10 6 C 0.000000 7 H 1.087043 0.000000 8 H 1.085564 1.753897 0.000000 9 C 1.551064 2.156218 2.170822 0.000000 10 H 2.157429 3.043292 2.501251 1.087205 0.000000 11 H 2.169226 2.494720 3.060888 1.085540 1.753480 12 C 2.526774 2.742273 2.751008 1.508307 2.139053 13 H 2.880880 3.202572 2.677752 2.197435 2.513724 14 C 3.536283 3.434332 3.913528 2.503761 3.226776 15 H 4.416822 4.251637 4.626286 3.483643 4.124104 16 H 3.817616 3.604426 4.438466 2.765088 3.556644 11 12 13 14 15 11 H 0.000000 12 C 2.137966 0.000000 13 H 3.072089 1.077291 0.000000 14 C 2.632945 1.315714 2.074355 0.000000 15 H 3.702920 2.089288 2.415347 1.073285 0.000000 16 H 2.448098 2.095053 3.045966 1.076048 1.826237 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.937984 0.238885 -0.158395 2 1 0 2.932228 1.313492 -0.136964 3 1 0 3.857443 -0.225804 -0.459494 4 6 0 1.873367 -0.469599 0.153018 5 1 0 1.922969 -1.546468 0.120176 6 6 0 0.539473 0.103068 0.562406 7 1 0 0.197236 -0.386456 1.470648 8 1 0 0.641393 1.162221 0.777480 9 6 0 -0.534357 -0.102808 -0.537733 10 1 0 -0.191009 0.381840 -1.448361 11 1 0 -0.637375 -1.162701 -0.748472 12 6 0 -1.865411 0.470730 -0.120196 13 1 0 -1.891223 1.541537 -0.005038 14 6 0 -2.950411 -0.238624 0.104961 15 1 0 -3.872856 0.222176 0.402785 16 1 0 -2.962679 -1.309749 0.002875 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6288837 1.3708005 1.3546580 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 213.1993152261 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= 9.22D-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\as12713\3rd Year Comp\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991299 -0.131603 0.001612 -0.002017 Ang= -15.13 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=4722348. 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) = -231.692395531 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 0.000590341 0.000833482 -0.001213335 2 1 0.000065577 -0.000231241 0.000500806 3 1 -0.000132169 -0.000347985 0.000252574 4 6 -0.001379034 0.000900891 0.001917675 5 1 0.000402646 -0.000284270 -0.001397736 6 6 -0.000206627 -0.001991307 0.001568614 7 1 0.000330358 -0.000283927 -0.001254973 8 1 0.000191505 0.000721860 -0.000200100 9 6 -0.000833257 0.001064680 -0.000592027 10 1 0.000276378 -0.000160131 0.001169611 11 1 0.000024950 -0.000539292 -0.000136226 12 6 -0.000496549 0.000571870 -0.001601490 13 1 0.000254068 0.000211557 0.000505663 14 6 0.000506379 0.000075400 0.001026233 15 1 0.000147531 0.000148757 0.000464142 16 1 0.000257904 -0.000690343 -0.001009432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001991307 RMS 0.000804197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001234776 RMS 0.000494813 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= -2.80D-04 DEPred=-5.57D-04 R= 5.02D-01 TightC=F SS= 1.41D+00 RLast= 8.54D-01 DXNew= 2.7715D+00 2.5619D+00 Trust test= 5.02D-01 RLast= 8.54D-01 DXMaxT set to 2.56D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00193 0.00238 0.00243 0.01347 0.01712 Eigenvalues --- 0.02672 0.02702 0.03376 0.04071 0.04145 Eigenvalues --- 0.04571 0.05355 0.05412 0.08992 0.09149 Eigenvalues --- 0.12650 0.12872 0.15337 0.15956 0.16011 Eigenvalues --- 0.16112 0.16181 0.16638 0.20425 0.21959 Eigenvalues --- 0.22144 0.22854 0.28223 0.28611 0.29381 Eigenvalues --- 0.36783 0.37169 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37278 0.37289 0.37744 Eigenvalues --- 0.54063 0.61000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.76385454D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66773 0.27384 0.05843 Iteration 1 RMS(Cart)= 0.05043535 RMS(Int)= 0.00129318 Iteration 2 RMS(Cart)= 0.00174619 RMS(Int)= 0.00001215 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00001209 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03114 -0.00007 -0.00014 -0.00012 -0.00027 2.03088 R2 2.02827 0.00005 -0.00001 0.00018 0.00017 2.02844 R3 2.48722 -0.00020 -0.00014 0.00037 0.00023 2.48745 R4 2.03809 -0.00111 -0.00164 -0.00120 -0.00284 2.03525 R5 2.85018 0.00055 0.00198 0.00054 0.00252 2.85270 R6 2.05421 -0.00113 -0.00077 -0.00175 -0.00252 2.05169 R7 2.05142 -0.00051 -0.00053 -0.00079 -0.00132 2.05010 R8 2.93109 0.00065 -0.00087 0.00205 0.00118 2.93227 R9 2.05452 -0.00120 -0.00114 -0.00170 -0.00284 2.05168 R10 2.05137 -0.00053 -0.00054 -0.00088 -0.00142 2.04995 R11 2.85029 0.00057 0.00035 0.00162 0.00197 2.85225 R12 2.03578 -0.00031 -0.00021 -0.00056 -0.00078 2.03501 R13 2.48634 0.00052 0.00019 0.00143 0.00162 2.48796 R14 2.02821 0.00015 -0.00046 0.00076 0.00029 2.02851 R15 2.03344 -0.00113 -0.00121 -0.00161 -0.00282 2.03062 A1 2.02978 0.00004 -0.00003 0.00019 0.00016 2.02994 A2 2.12836 -0.00032 -0.00083 -0.00103 -0.00187 2.12649 A3 2.12497 0.00029 0.00082 0.00095 0.00177 2.12674 A4 2.08640 0.00042 0.00021 0.00137 0.00157 2.08798 A5 2.18365 -0.00120 -0.00270 -0.00273 -0.00544 2.17821 A6 2.01313 0.00078 0.00247 0.00131 0.00377 2.01690 A7 1.91159 0.00085 0.00100 0.00537 0.00638 1.91798 A8 1.91898 0.00051 -0.00153 0.00174 0.00019 1.91918 A9 1.94912 -0.00123 0.00249 -0.00533 -0.00284 1.94628 A10 1.87905 -0.00017 -0.00110 0.00070 -0.00040 1.87865 A11 1.89112 0.00002 0.00026 -0.00077 -0.00050 1.89063 A12 1.91243 0.00006 -0.00124 -0.00152 -0.00276 1.90967 A13 1.89260 -0.00022 0.00145 -0.00255 -0.00110 1.89150 A14 1.91027 -0.00011 -0.00022 -0.00012 -0.00034 1.90994 A15 1.94351 0.00026 0.00038 0.00031 0.00069 1.94419 A16 1.87822 0.00010 0.00065 0.00026 0.00092 1.87914 A17 1.91883 -0.00004 -0.00196 0.00170 -0.00026 1.91857 A18 1.91906 0.00001 -0.00027 0.00035 0.00008 1.91914 A19 2.01385 0.00030 0.00089 0.00077 0.00161 2.01546 A20 2.17742 0.00030 0.00017 0.00107 0.00120 2.17863 A21 2.09191 -0.00060 -0.00113 -0.00189 -0.00306 2.08884 A22 2.12324 0.00068 0.00183 0.00198 0.00381 2.12705 A23 2.12921 -0.00055 -0.00349 0.00059 -0.00289 2.12632 A24 2.03074 -0.00013 0.00163 -0.00256 -0.00092 2.02982 D1 -3.13956 0.00023 -0.00071 0.00189 0.00118 -3.13838 D2 0.00584 0.00067 -0.00595 0.01913 0.01317 0.01901 D3 0.01506 -0.00059 -0.00814 -0.00921 -0.01734 -0.00228 D4 -3.12272 -0.00015 -0.01338 0.00803 -0.00536 -3.12808 D5 -2.28071 -0.00023 0.13159 -0.02884 0.10274 -2.17797 D6 -0.21929 0.00037 0.12994 -0.02372 0.10622 -0.11306 D7 1.90753 -0.00003 0.12898 -0.02804 0.10095 2.00848 D8 0.86455 0.00020 0.12653 -0.01224 0.11429 0.97884 D9 2.92597 0.00080 0.12488 -0.00712 0.11777 3.04375 D10 -1.23039 0.00040 0.12392 -0.01144 0.11250 -1.11790 D11 -1.02952 0.00015 0.00601 -0.00415 0.00186 -1.02767 D12 1.01479 0.00007 0.00749 -0.00534 0.00214 1.01694 D13 3.14027 0.00018 0.00725 -0.00478 0.00247 -3.14044 D14 -3.13645 -0.00016 0.00302 -0.00700 -0.00398 -3.14044 D15 -1.09213 -0.00023 0.00450 -0.00820 -0.00370 -1.09583 D16 1.03334 -0.00012 0.00426 -0.00763 -0.00337 1.02998 D17 1.10107 0.00001 0.00487 -0.00656 -0.00169 1.09938 D18 -3.13780 -0.00006 0.00635 -0.00776 -0.00140 -3.13920 D19 -1.01232 0.00005 0.00612 -0.00719 -0.00107 -1.01340 D20 1.14536 -0.00032 -0.01338 -0.01540 -0.02879 1.11657 D21 -1.99294 0.00007 -0.00758 0.00019 -0.00738 -2.00032 D22 -0.95262 -0.00017 -0.01414 -0.01354 -0.02769 -0.98031 D23 2.19226 0.00021 -0.00834 0.00206 -0.00628 2.18599 D24 -3.01746 -0.00028 -0.01359 -0.01511 -0.02870 -3.04616 D25 0.12743 0.00011 -0.00779 0.00049 -0.00729 0.12014 D26 3.13921 -0.00044 -0.00476 -0.01392 -0.01866 3.12055 D27 -0.00060 -0.00062 -0.00433 -0.01662 -0.02094 -0.02154 D28 0.00105 -0.00004 0.00126 0.00233 0.00358 0.00462 D29 -3.13876 -0.00022 0.00169 -0.00038 0.00130 -3.13746 Item Value Threshold Converged? Maximum Force 0.001235 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.183331 0.001800 NO RMS Displacement 0.050392 0.001200 NO Predicted change in Energy=-1.377750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.244900 -0.449534 -0.860898 2 1 0 -4.884690 -1.321509 -1.375560 3 1 0 -6.299249 -0.259498 -0.927453 4 6 0 -4.438541 0.338391 -0.181478 5 1 0 -4.838261 1.201613 0.323512 6 6 0 -2.946660 0.144066 -0.057509 7 1 0 -2.665183 0.103757 0.990303 8 1 0 -2.656751 -0.797277 -0.512218 9 6 0 -2.164044 1.303736 -0.728640 10 1 0 -2.445819 1.345532 -1.776306 11 1 0 -2.451963 2.244904 -0.272490 12 6 0 -0.672870 1.105934 -0.604518 13 1 0 -0.276702 0.241116 -1.109307 14 6 0 0.134507 1.886479 0.082691 15 1 0 1.187412 1.690221 0.154443 16 1 0 -0.224277 2.755785 0.602548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074695 0.000000 3 H 1.073403 1.824731 0.000000 4 C 1.316302 2.092880 2.091933 0.000000 5 H 2.072310 3.042227 2.415418 1.077007 0.000000 6 C 2.505933 2.764259 3.487050 1.509582 2.200395 7 H 3.223044 3.543289 4.125066 2.138439 2.524315 8 H 2.634581 2.446199 3.705323 2.138670 3.074572 9 C 3.547270 3.835666 4.425285 2.530735 2.875569 10 H 3.448926 3.636179 4.259765 2.743857 3.186492 11 H 3.925139 4.455808 4.637091 2.754917 2.671721 12 C 4.836183 4.922033 5.798692 3.866311 4.268592 13 H 5.022120 4.873011 6.046052 4.265118 4.876817 14 C 5.940146 6.132701 6.857027 4.835197 5.025481 15 H 6.854495 6.948514 7.811657 5.795829 6.047814 16 H 6.133710 6.500514 6.952562 4.921231 4.876696 6 7 8 9 10 6 C 0.000000 7 H 1.085710 0.000000 8 H 1.084866 1.752000 0.000000 9 C 1.551689 2.155425 2.168838 0.000000 10 H 2.156066 3.040436 2.496806 1.085701 0.000000 11 H 2.168976 2.494919 3.058475 1.084788 1.752246 12 C 2.528741 2.741738 2.750730 1.509347 2.138654 13 H 2.871301 3.183091 2.664471 2.199119 2.523824 14 C 3.542492 3.440948 3.917599 2.506229 3.225922 15 H 4.418831 4.249473 4.627058 3.487328 4.128797 16 H 3.829898 3.625139 4.447907 2.764634 3.547253 11 12 13 14 15 11 H 0.000000 12 C 2.138379 0.000000 13 H 3.073627 1.076880 0.000000 14 C 2.635232 1.316573 2.072961 0.000000 15 H 3.706075 2.092382 2.416733 1.073440 0.000000 16 H 2.447300 2.092905 3.042491 1.074556 1.824579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958996 0.219443 -0.143481 2 1 0 2.978240 1.293940 -0.150824 3 1 0 3.876876 -0.274542 -0.399741 4 6 0 1.871552 -0.453474 0.168450 5 1 0 1.892976 -1.530267 0.167303 6 6 0 0.543629 0.171179 0.522380 7 1 0 0.211294 -0.191062 1.490420 8 1 0 0.648252 1.248688 0.592818 9 6 0 -0.545409 -0.173769 -0.527738 10 1 0 -0.213341 0.187096 -1.496373 11 1 0 -0.651938 -1.251114 -0.596621 12 6 0 -1.871441 0.453373 -0.172122 13 1 0 -1.889006 1.530109 -0.170419 14 6 0 -2.957819 -0.216891 0.150202 15 1 0 -3.872548 0.279163 0.413783 16 1 0 -2.977854 -1.291178 0.163501 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9344974 1.3622377 1.3448387 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 213.0422946134 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= 9.21D-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\as12713\3rd Year Comp\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998667 0.051603 -0.000350 0.000816 Ang= 5.92 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=4722238. 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) = -231.692530025 A.U. after 11 cycles NFock= 11 Conv=0.23D-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 0.000117256 0.000000090 0.000174258 2 1 0.000023018 0.000103645 -0.000074440 3 1 0.000018836 0.000001407 -0.000014665 4 6 0.000170260 -0.000085941 -0.000169228 5 1 0.000167337 0.000045936 -0.000074699 6 6 -0.000250178 -0.000556717 0.000552405 7 1 -0.000000449 0.000027155 -0.000027718 8 1 -0.000101024 0.000051984 -0.000060518 9 6 0.000196830 0.000706916 -0.000639481 10 1 -0.000033084 -0.000041928 0.000050043 11 1 0.000017024 -0.000006823 0.000039930 12 6 -0.000005967 -0.000080818 0.000869014 13 1 0.000088375 0.000107952 -0.000205724 14 6 -0.000338827 -0.000426591 -0.000229055 15 1 -0.000031428 0.000061971 -0.000148531 16 1 -0.000037980 0.000091763 -0.000041593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869014 RMS 0.000250995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000630911 RMS 0.000153357 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 6 7 8 DE= -1.34D-04 DEPred=-1.38D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 4.3086D+00 8.2569D-01 Trust test= 9.76D-01 RLast= 2.75D-01 DXMaxT set to 2.56D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00192 0.00239 0.00243 0.01445 0.01711 Eigenvalues --- 0.02678 0.02760 0.03308 0.04059 0.04154 Eigenvalues --- 0.04570 0.05363 0.05414 0.08922 0.09108 Eigenvalues --- 0.12635 0.12826 0.15340 0.15970 0.15984 Eigenvalues --- 0.16075 0.16203 0.16639 0.20450 0.21465 Eigenvalues --- 0.22293 0.22349 0.28281 0.28750 0.29394 Eigenvalues --- 0.36679 0.37143 0.37217 0.37229 0.37230 Eigenvalues --- 0.37230 0.37231 0.37249 0.37286 0.37672 Eigenvalues --- 0.54131 0.61549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.61207951D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87773 0.10982 -0.04636 0.05882 Iteration 1 RMS(Cart)= 0.00251935 RMS(Int)= 0.00000706 Iteration 2 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03088 -0.00004 -0.00001 -0.00008 -0.00009 2.03079 R2 2.02844 -0.00002 0.00002 -0.00003 -0.00001 2.02843 R3 2.48745 -0.00020 -0.00001 -0.00023 -0.00024 2.48721 R4 2.03525 -0.00006 0.00014 -0.00040 -0.00026 2.03498 R5 2.85270 -0.00047 -0.00008 -0.00087 -0.00096 2.85174 R6 2.05169 -0.00003 0.00017 -0.00039 -0.00021 2.05148 R7 2.05010 -0.00005 0.00005 -0.00020 -0.00015 2.04995 R8 2.93227 0.00037 -0.00022 0.00158 0.00136 2.93363 R9 2.05168 -0.00004 0.00017 -0.00040 -0.00024 2.05144 R10 2.04995 0.00001 0.00003 -0.00006 -0.00003 2.04993 R11 2.85225 -0.00027 0.00003 -0.00091 -0.00088 2.85137 R12 2.03501 0.00004 0.00001 0.00007 0.00009 2.03510 R13 2.48796 -0.00063 0.00004 -0.00099 -0.00094 2.48702 R14 2.02851 -0.00005 0.00009 -0.00015 -0.00006 2.02844 R15 2.03062 0.00007 0.00006 0.00003 0.00009 2.03071 A1 2.02994 0.00001 -0.00011 0.00007 -0.00003 2.02990 A2 2.12649 -0.00003 0.00018 -0.00046 -0.00026 2.12623 A3 2.12674 0.00002 -0.00009 0.00036 0.00029 2.12703 A4 2.08798 0.00015 0.00010 0.00063 0.00072 2.08870 A5 2.17821 -0.00001 0.00033 -0.00056 -0.00022 2.17798 A6 2.01690 -0.00014 -0.00042 -0.00011 -0.00053 2.01637 A7 1.91798 0.00017 -0.00048 0.00208 0.00160 1.91958 A8 1.91918 0.00008 -0.00036 0.00006 -0.00030 1.91887 A9 1.94628 -0.00050 0.00048 -0.00299 -0.00252 1.94377 A10 1.87865 -0.00003 -0.00006 0.00097 0.00091 1.87956 A11 1.89063 0.00014 0.00013 0.00044 0.00057 1.89120 A12 1.90967 0.00015 0.00028 -0.00041 -0.00013 1.90953 A13 1.89150 0.00004 0.00021 -0.00024 -0.00003 1.89147 A14 1.90994 0.00007 -0.00009 0.00007 -0.00002 1.90992 A15 1.94419 -0.00027 -0.00025 -0.00085 -0.00111 1.94309 A16 1.87914 -0.00001 0.00001 0.00065 0.00066 1.87980 A17 1.91857 0.00013 0.00039 0.00030 0.00069 1.91926 A18 1.91914 0.00006 -0.00026 0.00012 -0.00014 1.91900 A19 2.01546 0.00009 -0.00018 0.00066 0.00048 2.01594 A20 2.17863 -0.00010 0.00019 -0.00051 -0.00032 2.17830 A21 2.08884 0.00001 0.00003 -0.00002 0.00001 2.08885 A22 2.12705 -0.00003 -0.00013 0.00013 0.00000 2.12705 A23 2.12632 -0.00002 0.00050 -0.00039 0.00011 2.12643 A24 2.02982 0.00005 -0.00039 0.00026 -0.00012 2.02970 D1 -3.13838 -0.00013 -0.00278 0.00066 -0.00212 -3.14050 D2 0.01901 -0.00008 -0.00356 0.00374 0.00019 0.01919 D3 -0.00228 -0.00001 0.00221 -0.00507 -0.00287 -0.00515 D4 -3.12808 0.00004 0.00143 -0.00199 -0.00056 -3.12864 D5 -2.17797 -0.00009 0.00455 -0.00391 0.00064 -2.17733 D6 -0.11306 0.00004 0.00397 -0.00143 0.00255 -0.11052 D7 2.00848 -0.00005 0.00440 -0.00391 0.00049 2.00897 D8 0.97884 -0.00003 0.00381 -0.00095 0.00286 0.98170 D9 3.04375 0.00009 0.00323 0.00153 0.00476 3.04851 D10 -1.11790 0.00000 0.00365 -0.00095 0.00270 -1.11519 D11 -1.02767 0.00003 -0.00012 -0.00024 -0.00036 -1.02803 D12 1.01694 0.00007 -0.00003 0.00044 0.00040 1.01734 D13 -3.14044 0.00001 -0.00058 0.00008 -0.00051 -3.14095 D14 -3.14044 0.00003 0.00010 -0.00125 -0.00115 -3.14159 D15 -1.09583 0.00007 0.00018 -0.00057 -0.00039 -1.09622 D16 1.02998 0.00002 -0.00037 -0.00093 -0.00130 1.02868 D17 1.09938 -0.00009 -0.00007 -0.00243 -0.00249 1.09688 D18 -3.13920 -0.00005 0.00002 -0.00174 -0.00173 -3.14093 D19 -1.01340 -0.00011 -0.00053 -0.00211 -0.00264 -1.01603 D20 1.11657 0.00011 0.00281 0.00439 0.00719 1.12376 D21 -2.00032 -0.00008 -0.00061 -0.00179 -0.00240 -2.00272 D22 -0.98031 0.00015 0.00245 0.00504 0.00749 -0.97282 D23 2.18599 -0.00004 -0.00097 -0.00113 -0.00210 2.18388 D24 -3.04616 0.00005 0.00235 0.00399 0.00634 -3.03982 D25 0.12014 -0.00014 -0.00107 -0.00219 -0.00325 0.11688 D26 3.12055 0.00023 0.00328 0.00382 0.00710 3.12765 D27 -0.02154 0.00003 0.00118 0.00317 0.00434 -0.01719 D28 0.00462 0.00003 -0.00027 -0.00260 -0.00287 0.00176 D29 -3.13746 -0.00017 -0.00237 -0.00326 -0.00563 3.14009 Item Value Threshold Converged? Maximum Force 0.000631 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.006914 0.001800 NO RMS Displacement 0.002522 0.001200 NO Predicted change in Energy=-5.777320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.244245 -0.448202 -0.861268 2 1 0 -4.884568 -1.321159 -1.374536 3 1 0 -6.298315 -0.257077 -0.929041 4 6 0 -4.437554 0.338908 -0.181545 5 1 0 -4.835423 1.204423 0.320678 6 6 0 -2.946659 0.142100 -0.055807 7 1 0 -2.664877 0.101233 0.991785 8 1 0 -2.657898 -0.798888 -0.511788 9 6 0 -2.164253 1.302455 -0.727666 10 1 0 -2.445853 1.343549 -1.775276 11 1 0 -2.452253 2.243566 -0.271484 12 6 0 -0.673704 1.104340 -0.602215 13 1 0 -0.275878 0.243053 -1.111813 14 6 0 0.133060 1.886436 0.082992 15 1 0 1.186851 1.693748 0.150784 16 1 0 -0.226424 2.755231 0.603320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074647 0.000000 3 H 1.073399 1.824669 0.000000 4 C 1.316175 2.092576 2.091980 0.000000 5 H 2.072511 3.042159 2.416161 1.076868 0.000000 6 C 2.505220 2.763271 3.486471 1.509076 2.199477 7 H 3.223170 3.542556 4.125510 2.139059 2.525605 8 H 2.633308 2.444415 3.704092 2.137947 3.073739 9 C 3.545279 3.834306 4.423026 2.528748 2.871199 10 H 3.446270 3.634363 4.256710 2.741561 3.181576 11 H 3.922841 4.454228 4.634414 2.752677 2.666454 12 C 4.833978 4.920458 5.796251 3.863861 4.263995 13 H 5.022477 4.873993 6.045931 4.265458 4.875009 14 C 5.937809 6.131040 6.854302 4.832736 5.020703 15 H 6.853554 6.948266 7.810215 5.794823 6.044509 16 H 6.130704 6.498244 6.949100 4.918154 4.871115 6 7 8 9 10 6 C 0.000000 7 H 1.085596 0.000000 8 H 1.084786 1.752426 0.000000 9 C 1.552410 2.156402 2.169315 0.000000 10 H 2.156586 3.041044 2.496278 1.085576 0.000000 11 H 2.169588 2.496127 3.058850 1.084774 1.752558 12 C 2.528002 2.740772 2.750906 1.508882 2.138646 13 H 2.873745 3.186307 2.668274 2.199059 2.521917 14 C 3.542124 3.441120 3.918440 2.505165 3.224699 15 H 4.419977 4.251964 4.629723 3.486357 4.126608 16 H 3.829175 3.625005 4.448290 2.763560 3.546326 11 12 13 14 15 11 H 0.000000 12 C 2.137862 0.000000 13 H 3.073241 1.076927 0.000000 14 C 2.633826 1.316074 2.072559 0.000000 15 H 3.704550 2.091907 2.416247 1.073406 0.000000 16 H 2.445689 2.092561 3.042230 1.074604 1.824522 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957815 0.218445 -0.144743 2 1 0 2.977835 1.292880 -0.152149 3 1 0 3.875175 -0.276188 -0.401596 4 6 0 1.870244 -0.453304 0.168721 5 1 0 1.889309 -1.529999 0.165965 6 6 0 0.543939 0.172786 0.524020 7 1 0 0.211337 -0.187252 1.492662 8 1 0 0.649634 1.250307 0.591376 9 6 0 -0.544900 -0.174062 -0.526744 10 1 0 -0.212548 0.185865 -1.495490 11 1 0 -0.651364 -1.251508 -0.593903 12 6 0 -1.870393 0.453098 -0.171124 13 1 0 -1.890332 1.529825 -0.176823 14 6 0 -2.956681 -0.217147 0.149504 15 1 0 -3.873223 0.278643 0.407073 16 1 0 -2.975962 -1.291465 0.165073 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9325074 1.3633318 1.3459307 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 213.0896696804 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as12713\3rd Year Comp\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000677 0.000006 0.000024 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=4722238. 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) = -231.692534122 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055279 -0.000091886 0.000191555 2 1 0.000012560 0.000034629 -0.000052003 3 1 0.000032514 0.000067470 -0.000089951 4 6 0.000073049 -0.000110794 -0.000065336 5 1 0.000013714 0.000029408 0.000060867 6 6 -0.000213644 -0.000106812 0.000009784 7 1 -0.000035480 0.000059091 -0.000000558 8 1 0.000002644 0.000007483 0.000000953 9 6 0.000138506 0.000092636 0.000020497 10 1 -0.000004856 -0.000035383 0.000007755 11 1 -0.000037019 -0.000023459 0.000022059 12 6 0.000022237 0.000145937 -0.000300744 13 1 -0.000007491 -0.000057851 0.000081921 14 6 0.000118000 -0.000015128 0.000102343 15 1 -0.000020764 -0.000023594 0.000005184 16 1 -0.000038691 0.000028251 0.000005675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300744 RMS 0.000083766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192852 RMS 0.000047016 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 6 7 8 9 DE= -4.10D-06 DEPred=-5.78D-06 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 4.3086D+00 5.8064D-02 Trust test= 7.09D-01 RLast= 1.94D-02 DXMaxT set to 2.56D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00201 0.00240 0.00243 0.01632 0.01890 Eigenvalues --- 0.02695 0.02883 0.03535 0.04052 0.04205 Eigenvalues --- 0.04414 0.05265 0.05398 0.08767 0.09105 Eigenvalues --- 0.12621 0.12870 0.15341 0.15756 0.15982 Eigenvalues --- 0.16025 0.16199 0.16665 0.20451 0.20604 Eigenvalues --- 0.22352 0.23169 0.26880 0.29189 0.29433 Eigenvalues --- 0.36620 0.37102 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.37254 0.37317 0.37710 Eigenvalues --- 0.54246 0.62080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.84576632D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77974 0.25141 0.00574 -0.05192 0.01503 Iteration 1 RMS(Cart)= 0.00377231 RMS(Int)= 0.00000714 Iteration 2 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00000 0.00001 -0.00002 -0.00001 2.03078 R2 2.02843 -0.00001 0.00002 -0.00006 -0.00003 2.02840 R3 2.48721 -0.00003 0.00009 -0.00018 -0.00009 2.48712 R4 2.03498 0.00005 0.00009 -0.00004 0.00005 2.03504 R5 2.85174 -0.00009 0.00013 -0.00061 -0.00048 2.85126 R6 2.05148 -0.00001 0.00001 -0.00009 -0.00007 2.05141 R7 2.04995 -0.00001 0.00002 -0.00005 -0.00004 2.04991 R8 2.93363 0.00019 -0.00018 0.00099 0.00081 2.93444 R9 2.05144 -0.00001 0.00004 -0.00010 -0.00006 2.05138 R10 2.04993 0.00000 -0.00002 0.00002 0.00000 2.04992 R11 2.85137 0.00005 0.00031 -0.00032 -0.00001 2.85136 R12 2.03510 0.00000 -0.00005 0.00007 0.00002 2.03512 R13 2.48702 0.00009 0.00033 -0.00037 -0.00005 2.48697 R14 2.02844 -0.00002 0.00013 -0.00018 -0.00006 2.02839 R15 2.03071 0.00004 -0.00006 0.00016 0.00010 2.03080 A1 2.02990 0.00001 -0.00002 0.00006 0.00004 2.02995 A2 2.12623 0.00000 0.00008 -0.00014 -0.00005 2.12618 A3 2.12703 -0.00001 -0.00006 0.00008 0.00002 2.12705 A4 2.08870 0.00000 -0.00003 0.00020 0.00017 2.08887 A5 2.17798 0.00008 0.00009 0.00014 0.00022 2.17820 A6 2.01637 -0.00008 -0.00006 -0.00035 -0.00041 2.01596 A7 1.91958 -0.00004 -0.00017 0.00012 -0.00004 1.91953 A8 1.91887 0.00001 0.00014 0.00008 0.00021 1.91909 A9 1.94377 0.00004 0.00020 -0.00068 -0.00047 1.94329 A10 1.87956 0.00003 -0.00011 0.00055 0.00043 1.87999 A11 1.89120 -0.00001 -0.00015 0.00004 -0.00010 1.89110 A12 1.90953 -0.00002 0.00008 -0.00008 0.00000 1.90953 A13 1.89147 -0.00005 -0.00018 -0.00024 -0.00042 1.89105 A14 1.90992 -0.00007 -0.00003 -0.00026 -0.00029 1.90963 A15 1.94309 0.00012 0.00015 0.00013 0.00028 1.94336 A16 1.87980 0.00003 -0.00015 0.00033 0.00018 1.87998 A17 1.91926 -0.00003 0.00022 -0.00022 0.00000 1.91926 A18 1.91900 0.00000 -0.00003 0.00027 0.00024 1.91924 A19 2.01594 0.00000 -0.00016 0.00021 0.00005 2.01599 A20 2.17830 0.00002 0.00022 -0.00023 -0.00002 2.17828 A21 2.08885 -0.00002 -0.00009 0.00000 -0.00009 2.08876 A22 2.12705 -0.00001 0.00002 -0.00004 -0.00002 2.12703 A23 2.12643 -0.00003 0.00038 -0.00054 -0.00016 2.12627 A24 2.02970 0.00003 -0.00040 0.00058 0.00018 2.02988 D1 -3.14050 -0.00006 -0.00041 -0.00144 -0.00185 3.14083 D2 0.01919 -0.00005 0.00037 -0.00087 -0.00050 0.01869 D3 -0.00515 0.00009 0.00114 0.00097 0.00211 -0.00304 D4 -3.12864 0.00011 0.00193 0.00153 0.00346 -3.12518 D5 -2.17733 -0.00003 -0.00692 -0.00076 -0.00768 -2.18501 D6 -0.11052 -0.00002 -0.00708 0.00004 -0.00705 -0.11756 D7 2.00897 -0.00001 -0.00676 -0.00046 -0.00721 2.00175 D8 0.98170 -0.00002 -0.00616 -0.00022 -0.00638 0.97531 D9 3.04851 -0.00001 -0.00632 0.00058 -0.00575 3.04276 D10 -1.11519 0.00000 -0.00600 0.00009 -0.00592 -1.12111 D11 -1.02803 -0.00001 -0.00057 0.00004 -0.00053 -1.02856 D12 1.01734 -0.00004 -0.00087 0.00016 -0.00071 1.01663 D13 -3.14095 -0.00001 -0.00083 0.00040 -0.00043 -3.14138 D14 -3.14159 0.00002 -0.00040 0.00028 -0.00011 3.14148 D15 -1.09622 0.00000 -0.00070 0.00040 -0.00030 -1.09651 D16 1.02868 0.00003 -0.00065 0.00064 -0.00001 1.02867 D17 1.09688 0.00001 -0.00022 -0.00035 -0.00057 1.09631 D18 -3.14093 -0.00002 -0.00052 -0.00024 -0.00076 3.14150 D19 -1.01603 0.00001 -0.00047 0.00000 -0.00047 -1.01650 D20 1.12376 -0.00004 -0.00108 -0.00118 -0.00226 1.12150 D21 -2.00272 0.00004 0.00067 0.00058 0.00125 -2.00147 D22 -0.97282 -0.00003 -0.00110 -0.00082 -0.00192 -0.97473 D23 2.18388 0.00005 0.00065 0.00095 0.00160 2.18548 D24 -3.03982 -0.00005 -0.00103 -0.00125 -0.00228 -3.04210 D25 0.11688 0.00003 0.00072 0.00051 0.00124 0.11812 D26 3.12765 -0.00006 -0.00117 -0.00094 -0.00211 3.12554 D27 -0.01719 -0.00004 -0.00159 -0.00020 -0.00179 -0.01899 D28 0.00176 0.00002 0.00065 0.00089 0.00154 0.00329 D29 3.14009 0.00004 0.00023 0.00163 0.00186 -3.14123 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.012907 0.001800 NO RMS Displacement 0.003774 0.001200 NO Predicted change in Energy=-1.275854D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.243241 -0.446100 -0.862868 2 1 0 -4.882948 -1.315713 -1.381343 3 1 0 -6.296879 -0.253329 -0.932374 4 6 0 -4.437072 0.337481 -0.178555 5 1 0 -4.835074 1.200730 0.327508 6 6 0 -2.946348 0.140932 -0.053443 7 1 0 -2.663927 0.102126 0.994014 8 1 0 -2.657598 -0.800594 -0.508272 9 6 0 -2.164798 1.300934 -0.727894 10 1 0 -2.447163 1.339632 -1.775354 11 1 0 -2.453555 2.242525 -0.273188 12 6 0 -0.674000 1.104320 -0.603093 13 1 0 -0.276024 0.241294 -1.109649 14 6 0 0.132317 1.887525 0.081328 15 1 0 1.186001 1.694819 0.150258 16 1 0 -0.227684 2.757133 0.600042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074642 0.000000 3 H 1.073381 1.824675 0.000000 4 C 1.316127 2.092500 2.091933 0.000000 5 H 2.072594 3.042195 2.416291 1.076896 0.000000 6 C 2.505092 2.763250 3.486261 1.508821 2.198996 7 H 3.225123 3.546356 4.127428 2.138774 2.522904 8 H 2.633810 2.445360 3.704556 2.137863 3.073310 9 C 3.542197 3.829123 4.419462 2.528487 2.873028 10 H 3.440860 3.624796 4.250700 2.741133 3.184877 11 H 3.919028 4.448710 4.629790 2.751816 2.667922 12 C 4.832106 4.917060 5.793825 3.863804 4.264956 13 H 5.020623 4.870507 6.043739 4.265033 4.875539 14 C 5.935817 6.128052 6.851672 4.832131 5.020684 15 H 6.851650 6.945592 7.807744 5.793913 6.043913 16 H 6.128346 6.495032 6.945956 4.917304 4.870802 6 7 8 9 10 6 C 0.000000 7 H 1.085557 0.000000 8 H 1.084766 1.752657 0.000000 9 C 1.552839 2.156673 2.169679 0.000000 10 H 2.156628 3.041020 2.496066 1.085542 0.000000 11 H 2.169753 2.496271 3.058999 1.084773 1.752644 12 C 2.528596 2.741341 2.751790 1.508877 2.138615 13 H 2.873374 3.185411 2.668160 2.199100 2.522569 14 C 3.542164 3.440875 3.918831 2.505128 3.225085 15 H 4.419544 4.250945 4.629686 3.486280 4.127229 16 H 3.829189 3.624853 4.448625 2.763393 3.546534 11 12 13 14 15 11 H 0.000000 12 C 2.138027 0.000000 13 H 3.073473 1.076940 0.000000 14 C 2.634091 1.316050 2.072498 0.000000 15 H 3.704815 2.091848 2.416116 1.073376 0.000000 16 H 2.445783 2.092492 3.042175 1.074655 1.824643 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956203 0.218921 -0.146472 2 1 0 2.974743 1.293373 -0.154469 3 1 0 3.872737 -0.274636 -0.408222 4 6 0 1.870137 -0.454068 0.169339 5 1 0 1.889957 -1.530775 0.165504 6 6 0 0.543923 0.170066 0.527327 7 1 0 0.210180 -0.196324 1.493147 8 1 0 0.649605 1.247126 0.601428 9 6 0 -0.543891 -0.170336 -0.527234 10 1 0 -0.210161 0.196163 -1.493000 11 1 0 -0.649580 -1.247392 -0.601474 12 6 0 -1.870125 0.454023 -0.169481 13 1 0 -1.889960 1.530776 -0.166185 14 6 0 -2.956203 -0.218661 0.146618 15 1 0 -3.872756 0.275133 0.407837 16 1 0 -2.975032 -1.293119 0.154856 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9057261 1.3639767 1.3467448 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 213.1015512408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as12713\3rd Year Comp\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002461 0.000029 -0.000042 Ang= -0.28 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535177 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024391 0.000040833 -0.000077062 2 1 -0.000004880 -0.000031288 0.000028517 3 1 -0.000001081 -0.000013494 0.000027397 4 6 -0.000002331 0.000017223 -0.000026816 5 1 -0.000024896 0.000000616 0.000039832 6 6 -0.000010340 -0.000032637 -0.000001882 7 1 0.000007985 0.000014403 -0.000002975 8 1 0.000026906 0.000006774 0.000007165 9 6 0.000052886 0.000020620 -0.000020030 10 1 -0.000029732 -0.000007350 -0.000005786 11 1 -0.000012399 -0.000014996 0.000001616 12 6 -0.000066417 -0.000094428 -0.000011959 13 1 -0.000003202 0.000015670 -0.000023680 14 6 0.000090324 0.000064520 0.000095129 15 1 0.000003914 0.000002441 -0.000011940 16 1 -0.000002345 0.000011094 -0.000017526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095129 RMS 0.000034668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136900 RMS 0.000023583 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 6 7 8 9 10 DE= -1.06D-06 DEPred=-1.28D-06 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 4.3086D+00 5.4253D-02 Trust test= 8.27D-01 RLast= 1.81D-02 DXMaxT set to 2.56D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00186 0.00240 0.00242 0.01669 0.02050 Eigenvalues --- 0.02746 0.02971 0.03928 0.04125 0.04233 Eigenvalues --- 0.04577 0.05264 0.05395 0.08520 0.09102 Eigenvalues --- 0.12628 0.12876 0.15346 0.15888 0.15990 Eigenvalues --- 0.16017 0.16184 0.16638 0.20153 0.20815 Eigenvalues --- 0.22359 0.23175 0.26918 0.29161 0.29678 Eigenvalues --- 0.36629 0.37083 0.37226 0.37230 0.37230 Eigenvalues --- 0.37234 0.37245 0.37250 0.37314 0.37714 Eigenvalues --- 0.54194 0.63879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.21308756D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70949 0.23942 0.06539 0.00028 -0.01458 Iteration 1 RMS(Cart)= 0.00067745 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03078 0.00001 0.00001 0.00001 0.00002 2.03080 R2 2.02840 0.00000 0.00002 -0.00002 -0.00001 2.02839 R3 2.48712 0.00003 0.00005 -0.00002 0.00003 2.48715 R4 2.03504 0.00003 0.00002 0.00005 0.00008 2.03512 R5 2.85126 0.00006 0.00014 -0.00003 0.00011 2.85137 R6 2.05141 0.00000 0.00003 -0.00003 0.00000 2.05140 R7 2.04991 0.00000 0.00002 -0.00002 0.00000 2.04991 R8 2.93444 0.00001 -0.00025 0.00034 0.00009 2.93453 R9 2.05138 0.00001 0.00003 0.00000 0.00003 2.05141 R10 2.04992 -0.00001 0.00000 -0.00001 -0.00001 2.04991 R11 2.85136 0.00002 0.00007 0.00000 0.00007 2.85144 R12 2.03512 0.00000 -0.00002 0.00001 0.00000 2.03512 R13 2.48697 0.00014 0.00009 0.00009 0.00018 2.48715 R14 2.02839 0.00000 0.00005 -0.00004 0.00001 2.02840 R15 2.03080 0.00000 -0.00003 0.00005 0.00002 2.03082 A1 2.02995 0.00000 -0.00001 0.00003 0.00001 2.02996 A2 2.12618 0.00001 0.00004 0.00000 0.00003 2.12622 A3 2.12705 -0.00001 -0.00003 -0.00002 -0.00005 2.12700 A4 2.08887 -0.00002 -0.00006 -0.00001 -0.00007 2.08880 A5 2.17820 0.00003 -0.00002 0.00016 0.00013 2.17834 A6 2.01596 0.00000 0.00009 -0.00014 -0.00005 2.01591 A7 1.91953 0.00000 -0.00001 -0.00007 -0.00008 1.91945 A8 1.91909 0.00002 0.00001 0.00023 0.00024 1.91933 A9 1.94329 0.00002 0.00012 -0.00009 0.00003 1.94332 A10 1.87999 0.00000 -0.00013 0.00015 0.00001 1.88001 A11 1.89110 -0.00002 -0.00001 -0.00016 -0.00017 1.89093 A12 1.90953 -0.00002 0.00002 -0.00007 -0.00005 1.90948 A13 1.89105 -0.00002 0.00004 -0.00021 -0.00016 1.89089 A14 1.90963 -0.00001 0.00008 -0.00024 -0.00015 1.90947 A15 1.94336 0.00001 -0.00004 0.00009 0.00005 1.94341 A16 1.87998 0.00000 -0.00010 0.00009 0.00000 1.87998 A17 1.91926 0.00002 0.00007 0.00011 0.00018 1.91944 A18 1.91924 0.00001 -0.00006 0.00015 0.00009 1.91933 A19 2.01599 -0.00002 -0.00006 0.00000 -0.00006 2.01594 A20 2.17828 0.00002 0.00005 0.00002 0.00007 2.17835 A21 2.08876 0.00000 0.00002 -0.00002 -0.00001 2.08876 A22 2.12703 0.00000 -0.00001 -0.00002 -0.00003 2.12700 A23 2.12627 0.00000 0.00016 -0.00016 0.00000 2.12627 A24 2.02988 0.00001 -0.00016 0.00018 0.00002 2.02990 D1 3.14083 0.00005 0.00058 0.00062 0.00119 -3.14116 D2 0.01869 0.00003 0.00051 -0.00003 0.00048 0.01917 D3 -0.00304 -0.00002 -0.00034 0.00034 0.00000 -0.00304 D4 -3.12518 -0.00004 -0.00041 -0.00030 -0.00071 -3.12589 D5 -2.18501 0.00000 -0.00156 0.00015 -0.00141 -2.18641 D6 -0.11756 0.00001 -0.00172 0.00043 -0.00129 -0.11885 D7 2.00175 0.00001 -0.00161 0.00045 -0.00116 2.00059 D8 0.97531 -0.00002 -0.00162 -0.00047 -0.00209 0.97322 D9 3.04276 -0.00001 -0.00178 -0.00019 -0.00198 3.04079 D10 -1.12111 -0.00001 -0.00167 -0.00018 -0.00185 -1.12296 D11 -1.02856 0.00000 -0.00007 -0.00011 -0.00017 -1.02874 D12 1.01663 -0.00001 -0.00011 -0.00024 -0.00036 1.01627 D13 -3.14138 -0.00001 -0.00016 -0.00016 -0.00032 3.14149 D14 3.14148 0.00001 -0.00012 0.00014 0.00002 3.14150 D15 -1.09651 -0.00001 -0.00016 0.00000 -0.00017 -1.09668 D16 1.02867 -0.00001 -0.00021 0.00008 -0.00013 1.02854 D17 1.09631 0.00002 0.00003 0.00009 0.00012 1.09643 D18 3.14150 0.00001 -0.00001 -0.00005 -0.00006 3.14144 D19 -1.01650 0.00001 -0.00005 0.00003 -0.00002 -1.01653 D20 1.12150 0.00001 0.00046 0.00009 0.00055 1.12205 D21 -2.00147 -0.00001 -0.00007 0.00011 0.00004 -2.00143 D22 -0.97473 0.00002 0.00038 0.00022 0.00060 -0.97413 D23 2.18548 0.00000 -0.00015 0.00024 0.00009 2.18557 D24 -3.04210 0.00000 0.00050 -0.00005 0.00044 -3.04165 D25 0.11812 -0.00002 -0.00003 -0.00004 -0.00007 0.11805 D26 3.12554 0.00002 0.00025 0.00031 0.00055 3.12609 D27 -0.01899 -0.00001 0.00013 -0.00050 -0.00036 -0.01935 D28 0.00329 0.00000 -0.00030 0.00032 0.00002 0.00331 D29 -3.14123 -0.00003 -0.00041 -0.00048 -0.00089 3.14106 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002809 0.001800 NO RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-1.507706D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.243334 -0.445529 -0.863490 2 1 0 -4.883175 -1.314938 -1.382424 3 1 0 -6.297048 -0.252941 -0.932298 4 6 0 -4.437132 0.337368 -0.178401 5 1 0 -4.835289 1.199814 0.328995 6 6 0 -2.946356 0.140759 -0.053293 7 1 0 -2.663949 0.102435 0.994185 8 1 0 -2.657439 -0.800901 -0.507738 9 6 0 -2.164699 1.300575 -0.728043 10 1 0 -2.447060 1.338808 -1.775538 11 1 0 -2.453740 2.242243 -0.273695 12 6 0 -0.673868 1.104151 -0.602872 13 1 0 -0.275689 0.241245 -1.109471 14 6 0 0.132365 1.887682 0.081458 15 1 0 1.186127 1.695299 0.150194 16 1 0 -0.227704 2.757644 0.599549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074652 0.000000 3 H 1.073376 1.824687 0.000000 4 C 1.316145 2.092544 2.091916 0.000000 5 H 2.072601 3.042239 2.416215 1.076937 0.000000 6 C 2.505247 2.763496 3.486371 1.508880 2.199048 7 H 3.225593 3.547137 4.127594 2.138768 2.522189 8 H 2.634331 2.446060 3.705032 2.138089 3.073437 9 C 3.541923 3.828738 4.419439 2.528601 2.873940 10 H 3.440180 3.623750 4.250544 2.741189 3.186223 11 H 3.918395 4.448030 4.629333 2.751631 2.668646 12 C 4.832127 4.917109 5.793995 3.863973 4.265555 13 H 5.020923 4.870846 6.044202 4.265412 4.876269 14 C 5.935903 6.128243 6.851811 4.832318 5.021158 15 H 6.851910 6.945996 7.808030 5.794220 6.044413 16 H 6.128405 6.495194 6.946014 4.917542 4.871332 6 7 8 9 10 6 C 0.000000 7 H 1.085556 0.000000 8 H 1.084766 1.752664 0.000000 9 C 1.552885 2.156585 2.169684 0.000000 10 H 2.156560 3.040892 2.495983 1.085558 0.000000 11 H 2.169674 2.496094 3.058921 1.084765 1.752648 12 C 2.528708 2.741250 2.751878 1.508916 2.138790 13 H 2.873687 3.185659 2.668499 2.199097 2.522527 14 C 3.542375 3.440864 3.919010 2.505292 3.225389 15 H 4.419889 4.251190 4.629999 3.486422 4.127418 16 H 3.829538 3.625074 4.448926 2.763603 3.546784 11 12 13 14 15 11 H 0.000000 12 C 2.138120 0.000000 13 H 3.073503 1.076938 0.000000 14 C 2.634347 1.316146 2.072577 0.000000 15 H 3.705058 2.091923 2.416181 1.073382 0.000000 16 H 2.446104 2.092586 3.042255 1.074664 1.824669 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956149 0.218945 -0.146834 2 1 0 2.974748 1.293411 -0.154185 3 1 0 3.872795 -0.274515 -0.408357 4 6 0 1.870228 -0.454219 0.169177 5 1 0 1.890402 -1.530961 0.165713 6 6 0 0.543944 0.169561 0.527768 7 1 0 0.209978 -0.198282 1.492957 8 1 0 0.649453 1.246527 0.603451 9 6 0 -0.543790 -0.169407 -0.527404 10 1 0 -0.209833 0.198534 -1.492561 11 1 0 -0.649179 -1.246377 -0.603190 12 6 0 -1.870198 0.454214 -0.168839 13 1 0 -1.890292 1.530955 -0.164459 14 6 0 -2.956312 -0.219090 0.146212 15 1 0 -3.873070 0.274256 0.407580 16 1 0 -2.975124 -1.293570 0.152573 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9030112 1.3638995 1.3466889 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 213.0948396138 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= 9.20D-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\as12713\3rd Year Comp\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000545 0.000006 -0.000010 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535288 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 -0.000005768 -0.000003938 0.000001985 2 1 0.000001884 0.000001107 -0.000004346 3 1 0.000000243 0.000001359 0.000000831 4 6 -0.000001888 -0.000000627 0.000014998 5 1 -0.000002724 0.000002452 -0.000009816 6 6 0.000000036 -0.000009219 0.000002736 7 1 -0.000000513 -0.000002182 -0.000001662 8 1 0.000003265 0.000005198 0.000001025 9 6 0.000020554 0.000010321 -0.000005073 10 1 0.000001783 0.000000695 0.000000777 11 1 0.000000797 -0.000003504 -0.000000753 12 6 -0.000017928 -0.000007851 0.000004773 13 1 -0.000001658 0.000000054 0.000002709 14 6 0.000015063 0.000032078 -0.000021329 15 1 -0.000005822 -0.000010047 0.000005929 16 1 -0.000007325 -0.000015897 0.000007217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032078 RMS 0.000008879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017299 RMS 0.000004747 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.11D-07 DEPred=-1.51D-07 R= 7.35D-01 Trust test= 7.35D-01 RLast= 4.64D-03 DXMaxT set to 2.56D+00 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00201 0.00240 0.00242 0.01734 0.02024 Eigenvalues --- 0.02874 0.03089 0.04040 0.04209 0.04508 Eigenvalues --- 0.04729 0.05261 0.05417 0.08450 0.09101 Eigenvalues --- 0.12606 0.12869 0.15336 0.15860 0.15971 Eigenvalues --- 0.16024 0.16174 0.16587 0.20122 0.20677 Eigenvalues --- 0.22351 0.23202 0.26771 0.29399 0.29624 Eigenvalues --- 0.36619 0.37095 0.37165 0.37227 0.37230 Eigenvalues --- 0.37234 0.37237 0.37246 0.37316 0.37700 Eigenvalues --- 0.54280 0.63764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.01110020D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.79734 0.15714 0.03430 0.01032 0.00090 Iteration 1 RMS(Cart)= 0.00033371 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.00000 0.00000 0.00001 0.00000 2.03080 R2 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R3 2.48715 0.00000 0.00000 0.00001 0.00000 2.48716 R4 2.03512 0.00000 -0.00001 0.00001 0.00000 2.03511 R5 2.85137 0.00001 0.00001 0.00002 0.00002 2.85139 R6 2.05140 0.00000 0.00001 -0.00001 0.00000 2.05140 R7 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R8 2.93453 0.00001 -0.00007 0.00009 0.00001 2.93454 R9 2.05141 0.00000 0.00000 0.00000 0.00000 2.05140 R10 2.04991 0.00000 0.00000 -0.00002 -0.00001 2.04990 R11 2.85144 -0.00002 -0.00001 -0.00003 -0.00004 2.85140 R12 2.03512 0.00000 0.00000 -0.00001 -0.00001 2.03511 R13 2.48715 0.00000 -0.00003 0.00004 0.00001 2.48717 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03082 -0.00001 -0.00001 -0.00001 -0.00002 2.03080 A1 2.02996 0.00000 0.00000 0.00002 0.00001 2.02997 A2 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A3 2.12700 0.00000 0.00000 -0.00002 -0.00001 2.12699 A4 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A5 2.17834 0.00000 -0.00003 0.00003 0.00000 2.17834 A6 2.01591 0.00000 0.00003 0.00000 0.00003 2.01594 A7 1.91945 0.00000 -0.00001 -0.00002 -0.00002 1.91943 A8 1.91933 0.00000 -0.00006 0.00009 0.00003 1.91936 A9 1.94332 0.00001 0.00005 0.00000 0.00005 1.94337 A10 1.88001 0.00000 -0.00003 0.00001 -0.00002 1.87998 A11 1.89093 0.00000 0.00003 -0.00004 -0.00001 1.89092 A12 1.90948 0.00000 0.00001 -0.00004 -0.00002 1.90946 A13 1.89089 0.00000 0.00005 -0.00003 0.00002 1.89091 A14 1.90947 0.00000 0.00005 -0.00006 -0.00002 1.90945 A15 1.94341 -0.00001 -0.00001 -0.00001 -0.00002 1.94339 A16 1.87998 0.00000 -0.00002 0.00002 0.00000 1.87998 A17 1.91944 0.00000 -0.00004 0.00005 0.00001 1.91945 A18 1.91933 0.00000 -0.00003 0.00004 0.00001 1.91934 A19 2.01594 0.00000 0.00000 0.00000 0.00000 2.01594 A20 2.17835 0.00000 -0.00001 0.00001 0.00000 2.17835 A21 2.08876 0.00000 0.00001 0.00000 0.00001 2.08876 A22 2.12700 0.00000 0.00000 -0.00001 -0.00001 2.12700 A23 2.12627 -0.00001 0.00001 -0.00006 -0.00006 2.12622 A24 2.02990 0.00001 -0.00001 0.00008 0.00006 2.02997 D1 -3.14116 -0.00001 -0.00013 -0.00004 -0.00018 -3.14134 D2 0.01917 0.00000 -0.00009 0.00007 -0.00002 0.01915 D3 -0.00304 0.00000 -0.00005 -0.00005 -0.00010 -0.00314 D4 -3.12589 0.00000 0.00000 0.00005 0.00005 -3.12583 D5 -2.18641 0.00000 0.00053 -0.00006 0.00047 -2.18594 D6 -0.11885 0.00000 0.00046 -0.00001 0.00045 -0.11840 D7 2.00059 0.00000 0.00047 0.00000 0.00047 2.00106 D8 0.97322 0.00000 0.00058 0.00004 0.00062 0.97384 D9 3.04079 0.00000 0.00050 0.00010 0.00060 3.04138 D10 -1.12296 0.00000 0.00051 0.00011 0.00062 -1.12234 D11 -1.02874 0.00000 0.00006 0.00000 0.00006 -1.02868 D12 1.01627 0.00000 0.00010 -0.00003 0.00006 1.01633 D13 3.14149 0.00000 0.00009 -0.00004 0.00005 3.14154 D14 3.14150 0.00000 0.00002 0.00005 0.00007 3.14157 D15 -1.09668 0.00000 0.00006 0.00002 0.00007 -1.09661 D16 1.02854 0.00000 0.00004 0.00001 0.00006 1.02860 D17 1.09643 0.00000 0.00003 0.00008 0.00011 1.09654 D18 3.14144 0.00000 0.00007 0.00005 0.00012 3.14156 D19 -1.01653 0.00000 0.00006 0.00004 0.00010 -1.01643 D20 1.12205 0.00000 -0.00006 0.00029 0.00022 1.12227 D21 -2.00143 0.00000 -0.00003 0.00017 0.00014 -2.00130 D22 -0.97413 0.00000 -0.00009 0.00030 0.00021 -0.97393 D23 2.18557 0.00000 -0.00006 0.00018 0.00012 2.18569 D24 -3.04165 0.00000 -0.00003 0.00022 0.00019 -3.04146 D25 0.11805 0.00000 0.00000 0.00011 0.00011 0.11816 D26 3.12609 -0.00001 -0.00008 -0.00010 -0.00018 3.12591 D27 -0.01935 0.00001 0.00013 0.00025 0.00037 -0.01898 D28 0.00331 -0.00001 -0.00005 -0.00022 -0.00027 0.00305 D29 3.14106 0.00001 0.00016 0.00012 0.00028 3.14134 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001131 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-1.201987D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3083 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8232 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8683 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6793 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8095 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5032 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9765 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9695 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3443 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7164 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3422 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4054 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3401 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4047 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3494 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7148 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9756 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9695 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5046 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8105 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6769 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8683 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8264 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3049 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9753 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0986 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.174 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1001 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.2722 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.8095 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6256 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.7615 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.2242 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.3407 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.9423 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.228 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 179.994 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 179.9947 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.8351 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.9309 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.8209 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 179.9912 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2428 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.2885 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6737 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -55.8138 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 125.224 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -174.274 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 6.7639 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.1118 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -1.1088 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1899 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9693 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.243334 -0.445529 -0.863490 2 1 0 -4.883175 -1.314938 -1.382424 3 1 0 -6.297048 -0.252941 -0.932298 4 6 0 -4.437132 0.337368 -0.178401 5 1 0 -4.835289 1.199814 0.328995 6 6 0 -2.946356 0.140759 -0.053293 7 1 0 -2.663949 0.102435 0.994185 8 1 0 -2.657439 -0.800901 -0.507738 9 6 0 -2.164699 1.300575 -0.728043 10 1 0 -2.447060 1.338808 -1.775538 11 1 0 -2.453740 2.242243 -0.273695 12 6 0 -0.673868 1.104151 -0.602872 13 1 0 -0.275689 0.241245 -1.109471 14 6 0 0.132365 1.887682 0.081458 15 1 0 1.186127 1.695299 0.150194 16 1 0 -0.227704 2.757644 0.599549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074652 0.000000 3 H 1.073376 1.824687 0.000000 4 C 1.316145 2.092544 2.091916 0.000000 5 H 2.072601 3.042239 2.416215 1.076937 0.000000 6 C 2.505247 2.763496 3.486371 1.508880 2.199048 7 H 3.225593 3.547137 4.127594 2.138768 2.522189 8 H 2.634331 2.446060 3.705032 2.138089 3.073437 9 C 3.541923 3.828738 4.419439 2.528601 2.873940 10 H 3.440180 3.623750 4.250544 2.741189 3.186223 11 H 3.918395 4.448030 4.629333 2.751631 2.668646 12 C 4.832127 4.917109 5.793995 3.863973 4.265555 13 H 5.020923 4.870846 6.044202 4.265412 4.876269 14 C 5.935903 6.128243 6.851811 4.832318 5.021158 15 H 6.851910 6.945996 7.808030 5.794220 6.044413 16 H 6.128405 6.495194 6.946014 4.917542 4.871332 6 7 8 9 10 6 C 0.000000 7 H 1.085556 0.000000 8 H 1.084766 1.752664 0.000000 9 C 1.552885 2.156585 2.169684 0.000000 10 H 2.156560 3.040892 2.495983 1.085558 0.000000 11 H 2.169674 2.496094 3.058921 1.084765 1.752648 12 C 2.528708 2.741250 2.751878 1.508916 2.138790 13 H 2.873687 3.185659 2.668499 2.199097 2.522527 14 C 3.542375 3.440864 3.919010 2.505292 3.225389 15 H 4.419889 4.251190 4.629999 3.486422 4.127418 16 H 3.829538 3.625074 4.448926 2.763603 3.546784 11 12 13 14 15 11 H 0.000000 12 C 2.138120 0.000000 13 H 3.073503 1.076938 0.000000 14 C 2.634347 1.316146 2.072577 0.000000 15 H 3.705058 2.091923 2.416181 1.073382 0.000000 16 H 2.446104 2.092586 3.042255 1.074664 1.824669 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956149 0.218945 -0.146834 2 1 0 2.974748 1.293411 -0.154185 3 1 0 3.872795 -0.274515 -0.408357 4 6 0 1.870228 -0.454219 0.169177 5 1 0 1.890402 -1.530961 0.165713 6 6 0 0.543944 0.169561 0.527768 7 1 0 0.209978 -0.198282 1.492957 8 1 0 0.649453 1.246527 0.603451 9 6 0 -0.543790 -0.169407 -0.527404 10 1 0 -0.209833 0.198534 -1.492561 11 1 0 -0.649179 -1.246377 -0.603190 12 6 0 -1.870198 0.454214 -0.168839 13 1 0 -1.890292 1.530955 -0.164459 14 6 0 -2.956312 -0.219090 0.146212 15 1 0 -3.873070 0.274256 0.407580 16 1 0 -2.975124 -1.293570 0.152573 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9030112 1.3638995 1.3466889 ********************************************************************** 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 -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63805 -0.61328 Alpha occ. eigenvalues -- -0.56626 -0.56536 -0.52796 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46365 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19660 0.28202 0.28623 0.30480 Alpha virt. eigenvalues -- 0.32311 0.33426 0.34212 0.37388 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43784 0.51321 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85536 0.90359 0.92872 Alpha virt. eigenvalues -- 0.94063 0.98693 0.99995 1.01560 1.01847 Alpha virt. eigenvalues -- 1.09458 1.10508 1.11893 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19319 1.21506 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36148 1.36848 1.39495 1.39598 1.42239 Alpha virt. eigenvalues -- 1.43028 1.46179 1.62115 1.66275 1.72138 Alpha virt. eigenvalues -- 1.76261 1.81102 1.98567 2.16367 2.22786 Alpha virt. eigenvalues -- 2.52943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195554 0.399802 0.396009 0.544565 -0.040979 -0.080098 2 H 0.399802 0.469534 -0.021669 -0.054806 0.002310 -0.001950 3 H 0.396009 -0.021669 0.466147 -0.051137 -0.002115 0.002628 4 C 0.544565 -0.054806 -0.051137 5.268857 0.398239 0.273834 5 H -0.040979 0.002310 -0.002115 0.398239 0.459304 -0.040153 6 C -0.080098 -0.001950 0.002628 0.273834 -0.040153 5.462946 7 H 0.000953 0.000057 -0.000059 -0.045502 -0.000555 0.382654 8 H 0.001784 0.002262 0.000055 -0.049630 0.002211 0.391653 9 C 0.000760 0.000056 -0.000070 -0.082187 -0.000136 0.234602 10 H 0.000920 0.000062 -0.000010 0.000961 0.000209 -0.049131 11 H 0.000183 0.000003 0.000000 -0.000105 0.001402 -0.043502 12 C -0.000055 -0.000001 0.000001 0.004459 -0.000032 -0.082155 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000138 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000762 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 7 8 9 10 11 12 1 C 0.000953 0.001784 0.000760 0.000920 0.000183 -0.000055 2 H 0.000057 0.002262 0.000056 0.000062 0.000003 -0.000001 3 H -0.000059 0.000055 -0.000070 -0.000010 0.000000 0.000001 4 C -0.045502 -0.049630 -0.082187 0.000961 -0.000105 0.004459 5 H -0.000555 0.002211 -0.000136 0.000209 0.001402 -0.000032 6 C 0.382654 0.391653 0.234602 -0.049131 -0.043502 -0.082155 7 H 0.500975 -0.022574 -0.049125 0.003367 -0.001044 0.000961 8 H -0.022574 0.499272 -0.043500 -0.001046 0.002813 -0.000105 9 C -0.049125 -0.043500 5.462923 0.382647 0.391650 0.273831 10 H 0.003367 -0.001046 0.382647 0.500985 -0.022575 -0.045506 11 H -0.001044 0.002813 0.391650 -0.022575 0.499272 -0.049628 12 C 0.000961 -0.000105 0.273831 -0.045506 -0.049628 5.268811 13 H 0.000209 0.001403 -0.040149 -0.000552 0.002211 0.398238 14 C 0.000917 0.000182 -0.080079 0.000949 0.001785 0.544578 15 H -0.000010 0.000000 0.002627 -0.000059 0.000055 -0.051138 16 H 0.000061 0.000003 -0.001949 0.000058 0.002262 -0.054798 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 0.000001 -0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000138 0.000762 -0.000070 0.000056 7 H 0.000209 0.000917 -0.000010 0.000061 8 H 0.001403 0.000182 0.000000 0.000003 9 C -0.040149 -0.080079 0.002627 -0.001949 10 H -0.000552 0.000949 -0.000059 0.000058 11 H 0.002211 0.001785 0.000055 0.002262 12 C 0.398238 0.544578 -0.051138 -0.054798 13 H 0.459314 -0.040985 -0.002116 0.002310 14 C -0.040985 5.195542 0.396008 0.399796 15 H -0.002116 0.396008 0.466158 -0.021673 16 H 0.002310 0.399796 -0.021673 0.469537 Mulliken charges: 1 1 C -0.419399 2 H 0.204340 3 H 0.210221 4 C -0.207461 5 H 0.220293 6 C -0.451938 7 H 0.228713 8 H 0.215215 9 C -0.451901 10 H 0.228721 11 H 0.215218 12 C -0.207461 13 H 0.220286 14 C -0.419402 15 H 0.210217 16 H 0.204338 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004838 4 C 0.012833 6 C -0.008010 9 C -0.007962 12 C 0.012825 14 C -0.004848 Electronic spatial extent (au): = 910.2466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8988 YY= -36.1945 ZZ= -42.0929 XY= 0.0384 XZ= -1.6268 YZ= -0.2366 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1632 YY= 2.8676 ZZ= -3.0308 XY= 0.0384 XZ= -1.6268 YZ= -0.2366 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0087 YYY= -0.0003 ZZZ= 0.0012 XYY= 0.0001 XXY= -0.0040 XXZ= -0.0085 XZZ= 0.0031 YZZ= 0.0000 YYZ= 0.0002 XYZ= -0.0064 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0853 YYYY= -93.2265 ZZZZ= -87.8390 XXXY= -3.8830 XXXZ= -36.2236 YYYX= 1.7143 YYYZ= -0.1191 ZZZX= -1.0232 ZZZY= -1.3294 XXYY= -183.1986 XXZZ= -217.8856 YYZZ= -33.4079 XXYZ= 1.2493 YYXZ= -0.6155 ZZXY= 0.2031 N-N= 2.130948396138D+02 E-N=-9.643645990052D+02 KE= 2.312827922885D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C6H10|AS12713|09-Nov-201 5|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||react_a nti2||0,1|C,-5.2433341991,-0.4455292026,-0.8634896231|H,-4.8831754975, -1.3149375441,-1.3824236018|H,-6.2970477761,-0.2529414528,-0.932297932 5|C,-4.4371315571,0.3373678371,-0.1784006924|H,-4.8352894116,1.1998138 384,0.3289946209|C,-2.9463562681,0.1407585401,-0.0532925047|H,-2.66394 9117,0.1024351228,0.9941850494|H,-2.6574394892,-0.8009010771,-0.507738 403|C,-2.1646993051,1.3005754506,-0.7280431425|H,-2.4470599954,1.33880 78134,-1.7755382191|H,-2.453739709,2.2422432772,-0.273694642|C,-0.6738 677937,1.1041510682,-0.6028718742|H,-0.2756887748,0.241245447,-1.10947 1169|C,0.1323647812,1.88768199,0.0814582656|H,1.1861265979,1.695298589 5,0.150194128|H,-0.2277044555,2.7576442023,0.5995489904||Version=EM64W -G09RevD.01|State=1-A|HF=-231.6925353|RMSD=3.878e-009|RMSF=8.879e-006| Dipole=-0.0000067,0.0000435,-0.0000443|Quadrupole=0.5487416,0.3764051, -0.9251467,-0.8756714,0.4071757,2.1752159|PG=C01 [X(C6H10)]||@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 09 15:44:14 2015.