Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5800. 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 28-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadieneanti4.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.6572 2.79232 0.23756 H -4.16786 1.87749 -0.02421 H -5.70156 2.9159 0.04024 C -3.95424 3.79448 0.81901 H -4.44358 4.70932 1.08078 C -2.45114 3.61662 1.10301 H -1.88644 3.95182 0.25822 H -2.24227 2.58298 1.28425 C -2.0614 4.44401 2.34201 H -2.27027 5.47766 2.16077 H -2.6261 4.10882 3.18679 C -0.5583 4.26616 2.626 H -0.00327 5.05741 3.08509 C 0.06147 3.10748 2.29447 H -0.49355 2.31622 1.83538 H 1.10584 2.9839 2.49179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0002 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9998 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0001 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 -4.657199 2.792322 0.237559 2 1 0 -4.167859 1.877485 -0.024205 3 1 0 -5.701562 2.915898 0.040241 4 6 0 -3.954240 3.794484 0.819011 5 1 0 -4.443580 4.709320 1.080776 6 6 0 -2.451139 3.616624 1.103007 7 1 0 -1.886440 3.951818 0.258222 8 1 0 -2.242270 2.582978 1.284247 9 6 0 -2.061397 4.444015 2.342009 10 1 0 -2.270266 5.477661 2.160769 11 1 0 -2.626095 4.108820 3.186793 12 6 0 -0.558296 4.266155 2.626004 13 1 0 -0.003274 5.057414 3.085091 14 6 0 0.061474 3.107476 2.294468 15 1 0 -0.493548 2.316218 1.835382 16 1 0 1.105837 2.983899 2.491788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.003658 3.096368 3.959268 2.148263 2.790944 8 H 2.640315 2.432624 3.691218 2.148263 3.067328 9 C 3.727598 4.077159 4.569910 2.514809 2.708485 10 H 4.075197 4.619116 4.778395 2.732978 2.545589 11 H 3.815302 4.203142 4.558766 2.732978 2.845902 12 C 4.967682 5.075263 5.912914 3.875582 4.204707 13 H 5.907461 6.092900 6.806445 4.726546 4.884134 14 C 5.157138 4.977588 6.191190 4.333003 4.932997 15 H 4.485053 4.141390 5.541259 3.898034 4.679650 16 H 6.191190 5.946952 7.235702 5.390696 5.980306 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.463607 3.572092 3.791962 2.272510 2.483995 14 C 2.827019 2.941697 2.569607 2.509019 3.327561 15 H 2.461624 2.665102 1.852819 2.691159 3.641061 16 H 3.870547 3.857383 3.581719 3.490808 4.210284 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815415 0.501767 -0.137795 2 1 0 -2.614248 1.551093 -0.195654 3 1 0 -3.813678 0.140270 -0.270800 4 6 0 -1.805857 -0.369396 0.103939 5 1 0 -2.007024 -1.418722 0.161798 6 6 0 -0.369104 0.150889 0.295363 7 1 0 -0.199627 0.357376 1.331481 8 1 0 -0.235635 1.047297 -0.273442 9 6 0 0.631633 -0.916169 -0.185793 10 1 0 0.498164 -1.812576 0.383013 11 1 0 0.462157 -1.122656 -1.221911 12 6 0 2.068387 -0.395883 0.005631 13 1 0 2.865484 -1.083712 0.196492 14 6 0 2.323172 0.933132 -0.067650 15 1 0 1.526075 1.620961 -0.258510 16 1 0 3.321436 1.294629 0.065354 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3617412 1.6285621 1.4529473 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3561402886 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722648. 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) = -231.676245357 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17837 -11.17684 -11.16662 -11.16483 -11.15942 Alpha occ. eigenvalues -- -11.15938 -1.09753 -1.04007 -0.96518 -0.87011 Alpha occ. eigenvalues -- -0.76562 -0.74681 -0.65289 -0.64340 -0.60508 Alpha occ. eigenvalues -- -0.58615 -0.55444 -0.52287 -0.50696 -0.48367 Alpha occ. eigenvalues -- -0.45820 -0.35381 -0.35253 Alpha virt. eigenvalues -- 0.17755 0.18248 0.28206 0.28798 0.30183 Alpha virt. eigenvalues -- 0.32502 0.33648 0.34346 0.36789 0.38164 Alpha virt. eigenvalues -- 0.39602 0.43018 0.43589 0.49323 0.53074 Alpha virt. eigenvalues -- 0.57775 0.58397 0.89457 0.90030 0.94079 Alpha virt. eigenvalues -- 0.96793 0.98405 0.99378 1.01581 1.05699 Alpha virt. eigenvalues -- 1.08613 1.09675 1.10087 1.10208 1.13050 Alpha virt. eigenvalues -- 1.20055 1.22870 1.27067 1.32608 1.33645 Alpha virt. eigenvalues -- 1.37586 1.38703 1.40435 1.40699 1.44927 Alpha virt. eigenvalues -- 1.46175 1.49151 1.61728 1.65024 1.69304 Alpha virt. eigenvalues -- 1.74980 1.80050 2.02140 2.04242 2.17766 Alpha virt. eigenvalues -- 2.59994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213097 0.400207 0.393539 0.540816 -0.038837 -0.085174 2 H 0.400207 0.464062 -0.019014 -0.054140 0.001989 -0.001527 3 H 0.393539 -0.019014 0.465518 -0.051050 -0.001299 0.002684 4 C 0.540816 -0.054140 -0.051050 5.282018 0.398150 0.272978 5 H -0.038837 0.001989 -0.001299 0.398150 0.447660 -0.032511 6 C -0.085174 -0.001527 0.002684 0.272978 -0.032511 5.455602 7 H -0.001390 0.000269 -0.000057 -0.043892 0.001033 0.383802 8 H 0.000597 0.001609 0.000054 -0.047217 0.001719 0.391769 9 C 0.003020 0.000019 -0.000074 -0.080681 -0.002372 0.245633 10 H 0.000077 0.000001 0.000000 -0.002211 0.001590 -0.043204 11 H 0.000115 0.000008 -0.000003 0.001235 0.000510 -0.045344 12 C -0.000078 0.000000 0.000000 0.004778 0.000019 -0.076445 13 H 0.000000 0.000000 0.000000 -0.000029 -0.000001 0.002041 14 C -0.000002 -0.000002 0.000000 0.000239 -0.000005 -0.015879 15 H -0.000015 -0.000001 0.000000 0.000127 -0.000002 -0.001484 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000206 7 8 9 10 11 12 1 C -0.001390 0.000597 0.003020 0.000077 0.000115 -0.000078 2 H 0.000269 0.001609 0.000019 0.000001 0.000008 0.000000 3 H -0.000057 0.000054 -0.000074 0.000000 -0.000003 0.000000 4 C -0.043892 -0.047217 -0.080681 -0.002211 0.001235 0.004778 5 H 0.001033 0.001719 -0.002372 0.001590 0.000510 0.000019 6 C 0.383802 0.391769 0.245633 -0.043204 -0.045344 -0.076445 7 H 0.485281 -0.022736 -0.047112 -0.001900 0.003203 0.000536 8 H -0.022736 0.489771 -0.043397 0.003123 -0.001703 -0.002129 9 C -0.047112 -0.043397 5.450774 0.387801 0.382919 0.275070 10 H -0.001900 0.003123 0.387801 0.505426 -0.024714 -0.045000 11 H 0.003203 -0.001703 0.382919 -0.024714 0.487066 -0.042273 12 C 0.000536 -0.002129 0.275070 -0.045000 -0.042273 5.278377 13 H 0.000006 -0.000009 -0.031009 -0.001683 0.000663 0.402341 14 C 0.001930 -0.002806 -0.084850 0.002799 -0.000711 0.533238 15 H -0.000320 0.002135 -0.001725 0.000043 0.000158 -0.054195 16 H -0.000050 0.000034 0.002516 -0.000041 -0.000065 -0.048936 13 14 15 16 1 C 0.000000 -0.000002 -0.000015 0.000000 2 H 0.000000 -0.000002 -0.000001 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000029 0.000239 0.000127 -0.000001 5 H -0.000001 -0.000005 -0.000002 0.000000 6 C 0.002041 -0.015879 -0.001484 0.000206 7 H 0.000006 0.001930 -0.000320 -0.000050 8 H -0.000009 -0.002806 0.002135 0.000034 9 C -0.031009 -0.084850 -0.001725 0.002516 10 H -0.001683 0.002799 0.000043 -0.000041 11 H 0.000663 -0.000711 0.000158 -0.000065 12 C 0.402341 0.533238 -0.054195 -0.048936 13 H 0.442808 -0.039961 0.001874 -0.001482 14 C -0.039961 5.243623 0.399570 0.394601 15 H 0.001874 0.399570 0.461821 -0.018608 16 H -0.001482 0.394601 -0.018608 0.459017 Mulliken charges: 1 1 C -0.425973 2 H 0.206520 3 H 0.209702 4 C -0.221119 5 H 0.222356 6 C -0.453147 7 H 0.241396 8 H 0.229185 9 C -0.456533 10 H 0.217894 11 H 0.238935 12 C -0.225304 13 H 0.224441 14 C -0.431784 15 H 0.210621 16 H 0.212809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009752 4 C 0.001237 6 C 0.017435 9 C 0.000296 12 C -0.000862 14 C -0.008354 Electronic spatial extent (au): = 836.7663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1241 Y= -0.3025 Z= 0.0424 Tot= 0.3297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5785 YY= -36.2312 ZZ= -42.2352 XY= -0.1976 XZ= 0.9368 YZ= -0.6492 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4365 YY= 2.7837 ZZ= -3.2202 XY= -0.1976 XZ= 0.9368 YZ= -0.6492 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8543 YYY= 0.4378 ZZZ= 0.5592 XYY= -0.3133 XXY= -1.8979 XXZ= 0.2077 XZZ= 0.4036 YZZ= -1.2341 YYZ= -0.1640 XYZ= 0.1906 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -862.3390 YYYY= -169.1530 ZZZZ= -62.8023 XXXY= 4.5178 XXXZ= 19.2151 YYYX= -0.7908 YYYZ= -3.7662 ZZZX= 0.0727 ZZZY= 1.2597 XXYY= -170.5602 XXZZ= -188.1966 YYZZ= -41.2484 XXYZ= -2.4308 YYXZ= 1.0021 ZZXY= -1.3280 N-N= 2.153561402886D+02 E-N=-9.687875166220D+02 KE= 2.311442893184D+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 0.020765139 0.044274622 0.023988575 2 1 -0.003275390 -0.003761382 -0.001688899 3 1 -0.002174668 -0.004554022 -0.002999701 4 6 -0.009224999 -0.054038800 -0.024913761 5 1 0.002064756 0.004194675 0.000984651 6 6 -0.032766046 0.019982068 0.009309653 7 1 0.006970105 0.002621620 -0.006961831 8 1 -0.003825778 -0.005971389 -0.003237016 9 6 0.030153850 -0.007014279 -0.006996504 10 1 -0.003582904 0.009718733 -0.000027208 11 1 -0.006913243 -0.000576422 0.008952050 12 6 0.006971670 -0.047014118 -0.015399575 13 1 -0.000990784 0.003029347 0.002007739 14 6 -0.015279658 0.046987056 0.016480561 15 1 0.009552498 -0.003178790 0.001546455 16 1 0.001555452 -0.004698918 -0.001045189 ------------------------------------------------------------------- Cartesian Forces: Max 0.054038800 RMS 0.017676247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042816451 RMS 0.011218103 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.81638451D-02 EMin= 2.36824074D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.21005459 RMS(Int)= 0.01241055 Iteration 2 RMS(Cart)= 0.01848523 RMS(Int)= 0.00061438 Iteration 3 RMS(Cart)= 0.00020118 RMS(Int)= 0.00060982 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00060982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00213 0.00000 0.00518 0.00518 2.02718 R2 2.02201 0.00215 0.00000 0.00522 0.00522 2.02723 R3 2.56096 -0.04282 0.00000 -0.07339 -0.07339 2.48756 R4 2.02201 0.00288 0.00000 0.00700 0.00700 2.02901 R5 2.91018 -0.00871 0.00000 -0.02704 -0.02704 2.88314 R6 2.02201 0.01000 0.00000 0.02428 0.02428 2.04629 R7 2.02201 0.00447 0.00000 0.01087 0.01087 2.03287 R8 2.91018 0.00840 0.00000 0.02606 0.02606 2.93624 R9 2.02201 0.01009 0.00000 0.02451 0.02451 2.04652 R10 2.02201 0.01090 0.00000 0.02647 0.02647 2.04848 R11 2.91018 0.00299 0.00000 0.00928 0.00928 2.91946 R12 2.02201 0.00259 0.00000 0.00629 0.00629 2.02829 R13 2.56096 -0.03950 0.00000 -0.06771 -0.06771 2.49325 R14 2.02201 -0.00327 0.00000 -0.00794 -0.00794 2.01407 R15 2.02201 0.00187 0.00000 0.00454 0.00454 2.02654 A1 2.09440 -0.00689 0.00000 -0.03560 -0.03560 2.05880 A2 2.09440 0.00278 0.00000 0.01437 0.01437 2.10876 A3 2.09440 0.00411 0.00000 0.02123 0.02123 2.11562 A4 2.09440 -0.00406 0.00000 -0.01130 -0.01130 2.08309 A5 2.09440 0.01548 0.00000 0.06066 0.06066 2.15505 A6 2.09440 -0.01142 0.00000 -0.04937 -0.04937 2.04502 A7 1.91063 -0.00122 0.00000 -0.00228 -0.00241 1.90822 A8 1.91063 -0.00643 0.00000 -0.03714 -0.03763 1.87301 A9 1.91063 0.00847 0.00000 0.03605 0.03601 1.94665 A10 1.91063 0.00052 0.00000 -0.00776 -0.00798 1.90265 A11 1.91063 -0.00348 0.00000 -0.01177 -0.01175 1.89888 A12 1.91063 0.00214 0.00000 0.02290 0.02324 1.93387 A13 1.91063 -0.00992 0.00000 -0.04158 -0.04100 1.86963 A14 1.91063 -0.00801 0.00000 -0.01604 -0.01869 1.89194 A15 1.91063 0.03520 0.00000 0.15096 0.15003 2.06066 A16 1.91063 0.00302 0.00000 -0.03070 -0.03270 1.87793 A17 1.91063 -0.01121 0.00000 -0.04585 -0.04530 1.86533 A18 1.91063 -0.00909 0.00000 -0.01679 -0.01963 1.89101 A19 2.09440 -0.02092 0.00000 -0.08525 -0.08536 2.00903 A20 2.09440 0.03660 0.00000 0.14347 0.14336 2.23775 A21 2.09440 -0.01569 0.00000 -0.05821 -0.05833 2.03607 A22 2.09440 0.00983 0.00000 0.05083 0.05080 2.14519 A23 2.09440 -0.00019 0.00000 -0.00097 -0.00100 2.09339 A24 2.09440 -0.00964 0.00000 -0.04986 -0.04989 2.04450 D1 -3.14159 0.00038 0.00000 0.00583 0.00579 -3.13580 D2 0.00000 0.00064 0.00000 0.01221 0.01224 0.01224 D3 0.00000 0.00034 0.00000 0.00520 0.00516 0.00516 D4 3.14159 0.00061 0.00000 0.01158 0.01162 -3.12998 D5 1.57080 -0.00078 0.00000 0.00776 0.00790 1.57870 D6 -0.52360 0.00327 0.00000 0.04141 0.04104 -0.48256 D7 -2.61799 -0.00060 0.00000 0.01403 0.01434 -2.60366 D8 -1.57080 -0.00052 0.00000 0.01414 0.01423 -1.55657 D9 2.61799 0.00353 0.00000 0.04778 0.04736 2.66536 D10 0.52360 -0.00034 0.00000 0.02040 0.02066 0.54426 D11 -1.04720 0.00282 0.00000 0.04580 0.04556 -1.00164 D12 1.04720 -0.00446 0.00000 -0.02709 -0.02703 1.02017 D13 3.14159 0.00106 0.00000 0.03497 0.03571 -3.10588 D14 1.04720 0.00438 0.00000 0.05788 0.05746 1.10466 D15 3.14159 -0.00290 0.00000 -0.01501 -0.01512 3.12647 D16 -1.04720 0.00263 0.00000 0.04705 0.04762 -0.99958 D17 -3.14159 0.00419 0.00000 0.05518 0.05455 -3.08705 D18 -1.04720 -0.00309 0.00000 -0.01771 -0.01804 -1.06524 D19 1.04720 0.00244 0.00000 0.04435 0.04470 1.09190 D20 2.61799 -0.00111 0.00000 -0.01767 -0.01844 2.59956 D21 -0.52360 -0.00231 0.00000 -0.04672 -0.04733 -0.57093 D22 0.52360 -0.00365 0.00000 -0.03111 -0.03050 0.49310 D23 -2.61799 -0.00486 0.00000 -0.06016 -0.05940 -2.67739 D24 -1.57080 0.00507 0.00000 0.04485 0.04477 -1.52602 D25 1.57080 0.00387 0.00000 0.01580 0.01588 1.58667 D26 0.00000 0.00014 0.00000 0.00630 0.00641 0.00641 D27 3.14159 0.00102 0.00000 0.02190 0.02201 -3.11959 D28 -3.14159 -0.00107 0.00000 -0.02275 -0.02286 3.11873 D29 0.00000 -0.00019 0.00000 -0.00715 -0.00727 -0.00727 Item Value Threshold Converged? Maximum Force 0.042816 0.000450 NO RMS Force 0.011218 0.000300 NO Maximum Displacement 0.901892 0.001800 NO RMS Displacement 0.216433 0.001200 NO Predicted change in Energy=-1.577509D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.819424 2.893196 0.231404 2 1 0 -4.449941 1.931905 -0.068880 3 1 0 -5.858737 3.105129 0.070985 4 6 0 -4.018651 3.782244 0.780188 5 1 0 -4.414685 4.735154 1.076775 6 6 0 -2.531108 3.541225 1.018650 7 1 0 -1.970922 3.873412 0.153546 8 1 0 -2.393808 2.481101 1.139173 9 6 0 -2.022255 4.309328 2.269793 10 1 0 -2.238755 5.358311 2.109815 11 1 0 -2.597425 3.983281 3.128829 12 6 0 -0.521595 4.209938 2.623199 13 1 0 -0.107717 5.077490 3.100784 14 6 0 0.294546 3.189856 2.438583 15 1 0 -0.016288 2.272781 1.993291 16 1 0 1.316911 3.258238 2.755028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072739 0.000000 3 H 1.072763 1.838674 0.000000 4 C 1.316361 2.081030 2.085035 0.000000 5 H 2.066706 3.028527 2.398725 1.073706 0.000000 6 C 2.505212 2.730303 3.487315 1.525693 2.230854 7 H 3.013445 3.156654 3.963859 2.143405 2.750805 8 H 2.622494 2.447181 3.679153 2.112334 3.027968 9 C 3.739600 4.124948 4.582951 2.546043 2.707090 10 H 4.032997 4.623453 4.726301 2.723954 2.488004 11 H 3.810595 4.226737 4.556064 2.752529 2.842301 12 C 5.091741 5.279075 6.018263 3.976055 4.221780 13 H 5.933351 6.228675 6.792946 4.728449 4.771140 14 C 5.577843 5.511803 6.593602 4.658848 5.139973 15 H 5.153570 4.901636 6.206632 4.446236 5.123396 16 H 6.645039 6.556691 7.662731 5.713387 6.152154 6 7 8 9 10 6 C 0.000000 7 H 1.082849 0.000000 8 H 1.075750 1.757504 0.000000 9 C 1.553793 2.161286 2.181460 0.000000 10 H 2.139606 2.470556 3.040480 1.082973 0.000000 11 H 2.157004 3.042513 2.501346 1.084006 1.748640 12 C 2.657047 2.883225 2.948965 1.544913 2.128606 13 H 3.545168 3.688841 3.976854 2.223977 2.366897 14 C 3.181821 3.289527 3.068883 2.578619 3.350806 15 H 2.980469 3.125265 2.534861 2.871913 3.804397 16 H 4.231115 4.237451 4.121209 3.534158 4.179637 11 12 13 14 15 11 H 0.000000 12 C 2.148513 0.000000 13 H 2.719692 1.073326 0.000000 14 C 3.077248 1.319369 2.040463 0.000000 15 H 3.298109 2.098737 3.016836 1.065800 0.000000 16 H 3.998430 2.074419 2.336406 1.072401 1.824496 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 -2.933245 0.437808 -0.152062 2 1 0 -2.830395 1.501510 -0.245488 3 1 0 -3.911553 0.014543 -0.272813 4 6 0 -1.888195 -0.321118 0.102320 5 1 0 -2.017258 -1.383772 0.185712 6 6 0 -0.477816 0.226892 0.297904 7 1 0 -0.319232 0.442316 1.347192 8 1 0 -0.409698 1.142843 -0.262125 9 6 0 0.599263 -0.789207 -0.172965 10 1 0 0.441992 -1.702866 0.386787 11 1 0 0.425253 -1.011936 -1.219475 12 6 0 2.085685 -0.406238 0.002083 13 1 0 2.751408 -1.230718 0.172597 14 6 0 2.632560 0.792757 -0.061745 15 1 0 2.068078 1.677563 -0.247235 16 1 0 3.691893 0.905159 0.061639 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1215382 1.4520273 1.3356322 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 212.3900126018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadieneanti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.003738 0.001989 0.011492 Ang= 1.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722491. 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) = -231.685246730 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0020 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 0.001509417 0.003260849 0.002724498 2 1 -0.002601557 -0.002169743 -0.001125195 3 1 -0.000315936 -0.002080027 -0.001326703 4 6 0.004191237 -0.002300497 0.000609746 5 1 0.001206609 0.002850386 -0.000011326 6 6 -0.001424982 0.005492257 0.004732686 7 1 0.001992945 -0.000421113 -0.001027754 8 1 0.005462541 -0.005016166 -0.000284256 9 6 0.009458809 -0.000592572 -0.000103068 10 1 -0.001715203 0.001795856 0.001953078 11 1 -0.001010094 0.001153904 0.002072754 12 6 -0.007215334 -0.005775510 -0.006161748 13 1 -0.003276636 0.004129927 0.000726880 14 6 -0.006486046 0.006871575 0.001303680 15 1 -0.000903097 -0.004951794 -0.003505683 16 1 0.001127327 -0.002247333 -0.000577586 ------------------------------------------------------------------- Cartesian Forces: Max 0.009458809 RMS 0.003477275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018026046 RMS 0.004200847 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= -9.00D-03 DEPred=-1.58D-02 R= 5.71D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D-01 1.0411D+00 Trust test= 5.71D-01 RLast= 3.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00241 0.01237 0.01239 Eigenvalues --- 0.02679 0.02681 0.02682 0.02686 0.03483 Eigenvalues --- 0.04121 0.05270 0.05361 0.09107 0.10030 Eigenvalues --- 0.12680 0.13310 0.15138 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16103 0.21205 0.22005 Eigenvalues --- 0.22026 0.25834 0.28339 0.28519 0.34661 Eigenvalues --- 0.36436 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38859 Eigenvalues --- 0.52730 0.54469 RFO step: Lambda=-3.48183228D-03 EMin= 2.35988211D-03 Quartic linear search produced a step of -0.22183. Iteration 1 RMS(Cart)= 0.10035397 RMS(Int)= 0.00356424 Iteration 2 RMS(Cart)= 0.00521227 RMS(Int)= 0.00013327 Iteration 3 RMS(Cart)= 0.00001723 RMS(Int)= 0.00013287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02718 0.00136 -0.00115 0.00460 0.00345 2.03063 R2 2.02723 0.00009 -0.00116 0.00198 0.00082 2.02805 R3 2.48756 0.00141 0.01628 -0.02391 -0.00763 2.47993 R4 2.02901 0.00208 -0.00155 0.00671 0.00516 2.03417 R5 2.88314 -0.00410 0.00600 -0.02003 -0.01403 2.86911 R6 2.04629 0.00172 -0.00539 0.01189 0.00650 2.05279 R7 2.03287 0.00561 -0.00241 0.01534 0.01293 2.04580 R8 2.93624 -0.00655 -0.00578 -0.00900 -0.01478 2.92147 R9 2.04652 0.00179 -0.00544 0.01212 0.00668 2.05320 R10 2.04848 0.00183 -0.00587 0.01286 0.00699 2.05547 R11 2.91946 -0.01803 -0.00206 -0.04552 -0.04758 2.87188 R12 2.02829 0.00240 -0.00139 0.00712 0.00573 2.03402 R13 2.49325 -0.00323 0.01502 -0.02856 -0.01354 2.47971 R14 2.01407 0.00599 0.00176 0.00969 0.01145 2.02552 R15 2.02654 0.00076 -0.00101 0.00313 0.00212 2.02867 A1 2.05880 -0.00388 0.00790 -0.02906 -0.02117 2.03763 A2 2.10876 0.00278 -0.00319 0.01749 0.01430 2.12307 A3 2.11562 0.00110 -0.00471 0.01157 0.00686 2.12249 A4 2.08309 0.00032 0.00251 -0.00046 0.00204 2.08514 A5 2.15505 0.00317 -0.01346 0.03040 0.01694 2.17199 A6 2.04502 -0.00350 0.01095 -0.02999 -0.01904 2.02599 A7 1.90822 0.00089 0.00053 0.00373 0.00428 1.91251 A8 1.87301 0.00400 0.00835 0.01905 0.02751 1.90052 A9 1.94665 -0.00302 -0.00799 0.00384 -0.00412 1.94253 A10 1.90265 -0.00160 0.00177 -0.01665 -0.01499 1.88766 A11 1.89888 0.00116 0.00261 -0.00512 -0.00255 1.89633 A12 1.93387 -0.00139 -0.00515 -0.00509 -0.01037 1.92350 A13 1.86963 0.00601 0.00909 0.01954 0.02880 1.89844 A14 1.89194 0.00507 0.00415 0.00004 0.00407 1.89601 A15 2.06066 -0.01712 -0.03328 -0.01637 -0.04956 2.01110 A16 1.87793 -0.00334 0.00725 -0.00628 0.00123 1.87916 A17 1.86533 0.00526 0.01005 0.01089 0.02132 1.88665 A18 1.89101 0.00481 0.00435 -0.00699 -0.00256 1.88845 A19 2.00903 -0.00021 0.01894 -0.03361 -0.01484 1.99419 A20 2.23775 -0.00924 -0.03180 0.01375 -0.01822 2.21953 A21 2.03607 0.00946 0.01294 0.02060 0.03336 2.06943 A22 2.14519 -0.00085 -0.01127 0.01117 -0.00021 2.14498 A23 2.09339 0.00293 0.00022 0.01375 0.01386 2.10725 A24 2.04450 -0.00207 0.01107 -0.02458 -0.01363 2.03087 D1 -3.13580 0.00017 -0.00128 0.00285 0.00155 -3.13425 D2 0.01224 0.00040 -0.00272 0.01104 0.00834 0.02059 D3 0.00516 0.00021 -0.00115 0.00379 0.00263 0.00779 D4 -3.12998 0.00044 -0.00258 0.01198 0.00942 -3.12056 D5 1.57870 0.00094 -0.00175 0.05693 0.05519 1.63389 D6 -0.48256 0.00011 -0.00910 0.06397 0.05495 -0.42761 D7 -2.60366 0.00105 -0.00318 0.05545 0.05220 -2.55146 D8 -1.55657 0.00116 -0.00316 0.06486 0.06170 -1.49487 D9 2.66536 0.00033 -0.01051 0.07190 0.06146 2.72682 D10 0.54426 0.00127 -0.00458 0.06338 0.05871 0.60297 D11 -1.00164 0.00018 -0.01011 -0.03768 -0.04790 -1.04955 D12 1.02017 0.00195 0.00600 -0.03486 -0.02891 0.99126 D13 -3.10588 -0.00005 -0.00792 -0.05668 -0.06460 3.11270 D14 1.10466 0.00015 -0.01275 -0.03399 -0.04684 1.05782 D15 3.12647 0.00191 0.00335 -0.03118 -0.02784 3.09863 D16 -0.99958 -0.00008 -0.01056 -0.05299 -0.06354 -1.06312 D17 -3.08705 -0.00194 -0.01210 -0.06085 -0.07293 3.12321 D18 -1.06524 -0.00017 0.00400 -0.05803 -0.05393 -1.11917 D19 1.09190 -0.00217 -0.00992 -0.07985 -0.08962 1.00227 D20 2.59956 0.00126 0.00409 0.11278 0.11701 2.71657 D21 -0.57093 0.00170 0.01050 0.14521 0.15544 -0.41549 D22 0.49310 0.00060 0.00677 0.08930 0.09617 0.58927 D23 -2.67739 0.00104 0.01318 0.12173 0.13460 -2.54279 D24 -1.52602 -0.00059 -0.00993 0.09449 0.08493 -1.44109 D25 1.58667 -0.00015 -0.00352 0.12692 0.12336 1.71003 D26 0.00641 0.00086 -0.00142 0.01038 0.00866 0.01507 D27 -3.11959 -0.00015 -0.00488 -0.01639 -0.02157 -3.14116 D28 3.11873 0.00116 0.00507 0.04247 0.04784 -3.11662 D29 -0.00727 0.00015 0.00161 0.01570 0.01760 0.01033 Item Value Threshold Converged? Maximum Force 0.018026 0.000450 NO RMS Force 0.004201 0.000300 NO Maximum Displacement 0.382777 0.001800 NO RMS Displacement 0.099822 0.001200 NO Predicted change in Energy=-2.198084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.771375 2.854720 0.276606 2 1 0 -4.419275 1.866483 0.044008 3 1 0 -5.808113 3.055566 0.085312 4 6 0 -3.972763 3.771726 0.770078 5 1 0 -4.364196 4.748523 0.996703 6 6 0 -2.493038 3.566292 1.040921 7 1 0 -1.916365 3.897181 0.181859 8 1 0 -2.306563 2.509753 1.185689 9 6 0 -2.033239 4.364751 2.282324 10 1 0 -2.213457 5.421410 2.104871 11 1 0 -2.640718 4.064588 3.133192 12 6 0 -0.570986 4.191923 2.658538 13 1 0 -0.158799 5.012609 3.219895 14 6 0 0.208733 3.178191 2.364823 15 1 0 -0.122796 2.335940 1.790734 16 1 0 1.233097 3.162930 2.685608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074565 0.000000 3 H 1.073200 1.828796 0.000000 4 C 1.312324 2.087223 2.085736 0.000000 5 H 2.066597 3.035921 2.404502 1.076435 0.000000 6 C 2.506258 2.755644 3.487656 1.518270 2.213788 7 H 3.040852 3.226034 3.982880 2.142548 2.716732 8 H 2.649666 2.486118 3.710740 2.131087 3.046582 9 C 3.714900 4.116378 4.559660 2.529885 2.689510 10 H 4.058743 4.663721 4.753670 2.756499 2.511273 11 H 3.763451 4.187838 4.509999 2.728446 2.828910 12 C 5.010487 5.201228 5.944771 3.913430 4.178510 13 H 5.881776 6.175437 6.750583 4.699757 4.764209 14 C 5.409876 5.340900 6.435343 4.514466 5.024876 15 H 4.916401 4.661671 5.979059 4.233847 4.943735 16 H 6.477033 6.372451 7.506776 5.580400 6.057738 6 7 8 9 10 6 C 0.000000 7 H 1.086290 0.000000 8 H 1.082593 1.756384 0.000000 9 C 1.545973 2.155048 2.172172 0.000000 10 H 2.156761 2.471743 3.054720 1.086507 0.000000 11 H 2.155854 3.043530 2.514348 1.087707 1.755267 12 C 2.588897 2.833877 2.830409 1.519734 2.125064 13 H 3.505486 3.682781 3.874942 2.193692 2.373187 14 C 3.033629 3.130226 2.857251 2.537945 3.311587 15 H 2.773812 2.871034 2.272692 2.829757 3.740277 16 H 4.092894 4.089864 3.899434 3.503707 4.161337 11 12 13 14 15 11 H 0.000000 12 C 2.127276 0.000000 13 H 2.658229 1.076357 0.000000 14 C 3.081470 1.312205 2.057016 0.000000 15 H 3.336217 2.097291 3.034527 1.071857 0.000000 16 H 4.002469 2.077083 2.375742 1.073526 1.822952 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 -2.879256 0.441567 -0.183914 2 1 0 -2.775337 1.496521 -0.359877 3 1 0 -3.866352 0.031080 -0.278246 4 6 0 -1.849645 -0.308523 0.131460 5 1 0 -1.992555 -1.363048 0.293524 6 6 0 -0.432771 0.207855 0.307431 7 1 0 -0.256271 0.437031 1.354499 8 1 0 -0.319581 1.121827 -0.261647 9 6 0 0.607652 -0.839417 -0.151671 10 1 0 0.485797 -1.738595 0.445929 11 1 0 0.403457 -1.101240 -1.187460 12 6 0 2.058509 -0.398500 -0.050683 13 1 0 2.762067 -1.208688 0.033848 14 6 0 2.514785 0.831816 -0.046825 15 1 0 1.875314 1.690078 -0.104628 16 1 0 3.567811 1.026241 0.029277 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5223582 1.5252510 1.3908625 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 214.3722702179 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadieneanti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003394 -0.001016 -0.003436 Ang= 0.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722619. 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) = -231.688018143 A.U. after 11 cycles NFock= 11 Conv=0.77D-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 -0.002889275 -0.002955393 -0.000578283 2 1 -0.000898834 -0.000405727 -0.000255337 3 1 -0.000185775 -0.000818723 -0.000238190 4 6 0.004918563 0.002725853 0.001284325 5 1 0.000726381 0.000876426 -0.000936467 6 6 -0.001967648 0.002200993 0.001884431 7 1 0.000337106 -0.000305719 0.000400982 8 1 0.000930869 -0.000229568 -0.000774937 9 6 0.002615400 -0.003546978 0.000479252 10 1 -0.001386743 -0.000961698 0.000723983 11 1 -0.000907088 0.002278952 -0.000111908 12 6 -0.003939653 0.006615026 -0.001667232 13 1 -0.000448444 -0.000726650 0.001915732 14 6 0.003041923 -0.002579351 -0.002078409 15 1 0.000054877 -0.000962773 0.000072417 16 1 -0.000001660 -0.001204670 -0.000120360 ------------------------------------------------------------------- Cartesian Forces: Max 0.006615026 RMS 0.001973537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005982187 RMS 0.001338072 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.77D-03 DEPred=-2.20D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 8.4853D-01 1.1737D+00 Trust test= 1.26D+00 RLast= 3.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00238 0.00244 0.01252 0.01297 Eigenvalues --- 0.02678 0.02681 0.02682 0.02742 0.03768 Eigenvalues --- 0.04113 0.05283 0.05387 0.09012 0.09652 Eigenvalues --- 0.12570 0.13023 0.15378 0.15999 0.16000 Eigenvalues --- 0.16000 0.16038 0.16335 0.21360 0.21998 Eigenvalues --- 0.22143 0.24589 0.28156 0.28540 0.31087 Eigenvalues --- 0.37098 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.37847 Eigenvalues --- 0.53963 0.58029 RFO step: Lambda=-2.02416094D-03 EMin= 1.91500702D-03 Quartic linear search produced a step of 0.21614. Iteration 1 RMS(Cart)= 0.14184206 RMS(Int)= 0.01101870 Iteration 2 RMS(Cart)= 0.01554219 RMS(Int)= 0.00010736 Iteration 3 RMS(Cart)= 0.00011996 RMS(Int)= 0.00008874 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03063 0.00013 0.00075 0.00057 0.00132 2.03195 R2 2.02805 0.00007 0.00018 0.00043 0.00061 2.02866 R3 2.47993 0.00574 -0.00165 0.00858 0.00693 2.48686 R4 2.03417 0.00033 0.00111 0.00122 0.00234 2.03651 R5 2.86911 -0.00158 -0.00303 -0.00708 -0.01012 2.85900 R6 2.05279 -0.00023 0.00141 0.00030 0.00170 2.05449 R7 2.04580 0.00028 0.00279 0.00110 0.00389 2.04969 R8 2.92147 -0.00148 -0.00319 -0.00434 -0.00754 2.91393 R9 2.05320 -0.00082 0.00144 -0.00147 -0.00003 2.05317 R10 2.05547 -0.00021 0.00151 0.00045 0.00196 2.05743 R11 2.87188 -0.00184 -0.01028 -0.00582 -0.01611 2.85577 R12 2.03402 0.00027 0.00124 0.00100 0.00224 2.03626 R13 2.47971 0.00598 -0.00293 0.00945 0.00652 2.48623 R14 2.02552 0.00070 0.00247 0.00152 0.00400 2.02951 R15 2.02867 -0.00002 0.00046 0.00011 0.00057 2.02924 A1 2.03763 -0.00127 -0.00457 -0.00969 -0.01426 2.02337 A2 2.12307 0.00078 0.00309 0.00560 0.00869 2.13175 A3 2.12249 0.00049 0.00148 0.00409 0.00557 2.12805 A4 2.08514 0.00008 0.00044 0.00104 0.00148 2.08661 A5 2.17199 0.00112 0.00366 0.00791 0.01157 2.18356 A6 2.02599 -0.00121 -0.00411 -0.00891 -0.01303 2.01296 A7 1.91251 -0.00035 0.00093 -0.00104 -0.00012 1.91239 A8 1.90052 0.00050 0.00595 0.00523 0.01119 1.91171 A9 1.94253 0.00064 -0.00089 0.00702 0.00612 1.94864 A10 1.88766 -0.00036 -0.00324 -0.00891 -0.01220 1.87545 A11 1.89633 0.00022 -0.00055 0.00157 0.00098 1.89731 A12 1.92350 -0.00069 -0.00224 -0.00436 -0.00667 1.91683 A13 1.89844 0.00080 0.00623 -0.00134 0.00497 1.90340 A14 1.89601 0.00073 0.00088 0.00433 0.00510 1.90111 A15 2.01110 -0.00278 -0.01071 -0.00347 -0.01416 1.99694 A16 1.87916 -0.00147 0.00027 -0.02006 -0.01986 1.85930 A17 1.88665 0.00109 0.00461 0.00369 0.00841 1.89505 A18 1.88845 0.00164 -0.00055 0.01534 0.01469 1.90313 A19 1.99419 0.00112 -0.00321 0.00260 -0.00097 1.99322 A20 2.21953 -0.00222 -0.00394 -0.00461 -0.00892 2.21061 A21 2.06943 0.00110 0.00721 0.00245 0.00929 2.07872 A22 2.14498 -0.00015 -0.00005 0.00112 0.00095 2.14593 A23 2.10725 0.00122 0.00300 0.00819 0.01106 2.11831 A24 2.03087 -0.00106 -0.00295 -0.00891 -0.01198 2.01889 D1 -3.13425 0.00009 0.00034 0.00425 0.00459 -3.12966 D2 0.02059 0.00007 0.00180 0.00104 0.00284 0.02342 D3 0.00779 -0.00005 0.00057 -0.00112 -0.00055 0.00724 D4 -3.12056 -0.00007 0.00204 -0.00433 -0.00230 -3.12286 D5 1.63389 0.00056 0.01193 0.17664 0.18857 1.82246 D6 -0.42761 0.00090 0.01188 0.18495 0.19685 -0.23076 D7 -2.55146 0.00102 0.01128 0.18240 0.19365 -2.35781 D8 -1.49487 0.00054 0.01334 0.17346 0.18680 -1.30807 D9 2.72682 0.00087 0.01328 0.18177 0.19508 2.92190 D10 0.60297 0.00099 0.01269 0.17921 0.19188 0.79485 D11 -1.04955 0.00076 -0.01035 0.08525 0.07484 -0.97470 D12 0.99126 -0.00014 -0.00625 0.06299 0.05673 1.04799 D13 3.11270 0.00064 -0.01396 0.08385 0.06991 -3.10057 D14 1.05782 0.00087 -0.01012 0.08936 0.07919 1.13701 D15 3.09863 -0.00003 -0.00602 0.06711 0.06107 -3.12348 D16 -1.06312 0.00075 -0.01373 0.08797 0.07426 -0.98885 D17 3.12321 0.00016 -0.01576 0.07695 0.06118 -3.09879 D18 -1.11917 -0.00074 -0.01166 0.05469 0.04306 -1.07611 D19 1.00227 0.00004 -0.01937 0.07555 0.05625 1.05852 D20 2.71657 0.00091 0.02529 0.15617 0.18140 2.89797 D21 -0.41549 0.00020 0.03360 0.09932 0.13289 -0.28260 D22 0.58927 0.00093 0.02079 0.15747 0.17827 0.76753 D23 -2.54279 0.00022 0.02909 0.10062 0.12976 -2.41303 D24 -1.44109 0.00121 0.01836 0.17105 0.18941 -1.25169 D25 1.71003 0.00050 0.02666 0.11421 0.14090 1.85093 D26 0.01507 -0.00005 0.00187 0.01128 0.01317 0.02824 D27 -3.14116 0.00076 -0.00466 0.04496 0.04032 -3.10084 D28 -3.11662 -0.00079 0.01034 -0.04774 -0.03741 3.12915 D29 0.01033 0.00003 0.00380 -0.01405 -0.01026 0.00007 Item Value Threshold Converged? Maximum Force 0.005982 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.542950 0.001800 NO RMS Displacement 0.143757 0.001200 NO Predicted change in Energy=-1.586336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.784937 2.861718 0.346049 2 1 0 -4.523147 1.819132 0.320143 3 1 0 -5.797952 3.098088 0.080764 4 6 0 -3.919438 3.792617 0.686881 5 1 0 -4.229803 4.824386 0.709386 6 6 0 -2.472123 3.543876 1.050641 7 1 0 -1.832299 3.842759 0.224035 8 1 0 -2.316725 2.483117 1.215300 9 6 0 -2.057575 4.334546 2.307904 10 1 0 -2.258790 5.389846 2.145677 11 1 0 -2.684098 4.024470 3.142582 12 6 0 -0.605621 4.175260 2.695478 13 1 0 -0.258973 4.897455 3.416147 14 6 0 0.221630 3.242291 2.275750 15 1 0 -0.061566 2.485798 1.567982 16 1 0 1.231564 3.187229 2.636446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075263 0.000000 3 H 1.073521 1.821582 0.000000 4 C 1.315990 2.096093 2.092502 0.000000 5 H 2.071776 3.044522 2.415442 1.077673 0.000000 6 C 2.512151 2.777602 3.492926 1.512917 2.201273 7 H 3.113743 3.368229 4.037507 2.138432 2.635751 8 H 2.644051 2.471939 3.712722 2.136050 3.065511 9 C 3.668324 4.044447 4.525418 2.527438 2.741128 10 H 4.001439 4.605420 4.694858 2.727083 2.503512 11 H 3.685935 4.026386 4.464191 2.758676 2.991574 12 C 4.971106 5.151754 5.912473 3.893875 4.183375 13 H 5.835587 6.102827 6.711393 4.697719 4.806182 14 C 5.379061 5.325664 6.408911 4.469431 4.977126 15 H 4.893329 4.680519 5.957587 4.167409 4.855964 16 H 6.445942 6.352453 7.480211 5.540770 6.018337 6 7 8 9 10 6 C 0.000000 7 H 1.087190 0.000000 8 H 1.084652 1.750971 0.000000 9 C 1.541985 2.152932 2.165348 0.000000 10 H 2.156901 2.503614 3.052545 1.086491 0.000000 11 H 2.156877 3.045734 2.495025 1.088745 1.743261 12 C 2.566703 2.779088 2.825270 1.511210 2.123786 13 H 3.510815 3.711781 3.860971 2.186329 2.419877 14 C 2.974584 2.964578 2.853795 2.527614 3.283504 15 H 2.682900 2.604426 2.282572 2.819468 3.687142 16 H 4.044659 3.954328 3.886617 3.498958 4.156314 11 12 13 14 15 11 H 0.000000 12 C 2.131363 0.000000 13 H 2.591944 1.077541 0.000000 14 C 3.131527 1.315655 2.066653 0.000000 15 H 3.424113 2.102741 3.044794 1.073972 0.000000 16 H 4.036032 2.086848 2.398855 1.073825 1.818188 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 -2.861299 0.397394 -0.247423 2 1 0 -2.754668 1.370595 -0.692056 3 1 0 -3.856205 -0.005592 -0.232831 4 6 0 -1.835370 -0.263614 0.244885 5 1 0 -1.988165 -1.241507 0.671216 6 6 0 -0.410560 0.243728 0.282827 7 1 0 -0.160795 0.552650 1.294839 8 1 0 -0.319031 1.115861 -0.355511 9 6 0 0.591174 -0.839637 -0.165022 10 1 0 0.459064 -1.722651 0.454087 11 1 0 0.355545 -1.138440 -1.185102 12 6 0 2.040407 -0.416656 -0.097454 13 1 0 2.742290 -1.230218 -0.178523 14 6 0 2.495704 0.813448 0.004987 15 1 0 1.852357 1.670310 0.077840 16 1 0 3.549269 1.021011 0.009239 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5016826 1.5421025 1.4154924 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 214.9693313316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadieneanti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.016853 -0.001146 0.001046 Ang= 1.94 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722691. 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) = -231.689684255 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 -0.000624601 -0.001181679 0.001099793 2 1 0.000637523 0.000603105 -0.000066209 3 1 0.000142915 0.000539842 0.000212134 4 6 0.000864299 0.000843529 -0.000180909 5 1 0.000128155 -0.000307493 -0.001186020 6 6 -0.001362309 -0.001713282 -0.000314555 7 1 -0.000536045 0.000752580 0.000465043 8 1 -0.000605272 0.000554752 -0.000518517 9 6 -0.001155433 -0.000550125 -0.001568397 10 1 -0.000112740 0.000070173 -0.000462411 11 1 0.000907319 0.000539152 -0.000368871 12 6 -0.000420276 0.000280461 0.004147471 13 1 0.000702164 -0.000829611 -0.000380083 14 6 0.001443119 -0.001602933 -0.000894684 15 1 0.000082733 0.001090428 0.000426315 16 1 -0.000091552 0.000911103 -0.000410100 ------------------------------------------------------------------- Cartesian Forces: Max 0.004147471 RMS 0.000981471 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 0.003198156 RMS 0.000768857 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.67D-03 DEPred=-1.59D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-01 DXNew= 1.4270D+00 1.9459D+00 Trust test= 1.05D+00 RLast= 6.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00226 0.00249 0.01262 0.01548 Eigenvalues --- 0.02681 0.02681 0.02705 0.02940 0.03872 Eigenvalues --- 0.04049 0.05308 0.05446 0.09078 0.09600 Eigenvalues --- 0.12624 0.12989 0.15909 0.16000 0.16000 Eigenvalues --- 0.16013 0.16035 0.16358 0.21735 0.22011 Eigenvalues --- 0.22143 0.25730 0.28013 0.28550 0.33884 Eigenvalues --- 0.37116 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37372 0.39810 Eigenvalues --- 0.54300 0.57425 RFO step: Lambda=-1.41677553D-03 EMin= 1.11373513D-03 Quartic linear search produced a step of 0.54942. Iteration 1 RMS(Cart)= 0.15785247 RMS(Int)= 0.02491935 Iteration 2 RMS(Cart)= 0.04407034 RMS(Int)= 0.00088519 Iteration 3 RMS(Cart)= 0.00126037 RMS(Int)= 0.00012044 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00012044 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03195 -0.00043 0.00072 -0.00089 -0.00017 2.03178 R2 2.02866 -0.00007 0.00033 -0.00002 0.00031 2.02897 R3 2.48686 -0.00040 0.00381 -0.00398 -0.00018 2.48668 R4 2.03651 -0.00036 0.00129 -0.00044 0.00084 2.03735 R5 2.85900 -0.00099 -0.00556 -0.00620 -0.01176 2.84724 R6 2.05449 -0.00046 0.00093 -0.00017 0.00076 2.05526 R7 2.04969 -0.00071 0.00214 -0.00055 0.00159 2.05128 R8 2.91393 0.00072 -0.00414 0.00212 -0.00202 2.91191 R9 2.05317 0.00016 -0.00002 0.00199 0.00198 2.05515 R10 2.05743 -0.00096 0.00108 -0.00170 -0.00062 2.05681 R11 2.85577 0.00241 -0.00885 0.00503 -0.00382 2.85196 R12 2.03626 -0.00058 0.00123 -0.00113 0.00010 2.03636 R13 2.48623 0.00090 0.00358 -0.00168 0.00191 2.48813 R14 2.02951 -0.00107 0.00220 -0.00239 -0.00019 2.02932 R15 2.02924 -0.00027 0.00031 -0.00053 -0.00022 2.02902 A1 2.02337 0.00088 -0.00784 0.00375 -0.00409 2.01928 A2 2.13175 -0.00057 0.00477 -0.00253 0.00224 2.13399 A3 2.12805 -0.00031 0.00306 -0.00120 0.00186 2.12991 A4 2.08661 0.00012 0.00081 -0.00002 0.00079 2.08740 A5 2.18356 -0.00083 0.00636 -0.00151 0.00484 2.18840 A6 2.01296 0.00072 -0.00716 0.00158 -0.00558 2.00738 A7 1.91239 -0.00021 -0.00007 -0.00313 -0.00320 1.90919 A8 1.91171 -0.00016 0.00615 -0.00145 0.00470 1.91641 A9 1.94864 -0.00015 0.00336 -0.00236 0.00099 1.94963 A10 1.87545 0.00024 -0.00671 0.00474 -0.00198 1.87347 A11 1.89731 0.00019 0.00054 0.00154 0.00207 1.89938 A12 1.91683 0.00012 -0.00366 0.00095 -0.00274 1.91409 A13 1.90340 -0.00089 0.00273 -0.00008 0.00260 1.90601 A14 1.90111 -0.00079 0.00280 -0.00469 -0.00186 1.89925 A15 1.99694 0.00320 -0.00778 0.01700 0.00920 2.00614 A16 1.85930 0.00043 -0.01091 -0.00238 -0.01330 1.84601 A17 1.89505 -0.00087 0.00462 -0.00063 0.00393 1.89899 A18 1.90313 -0.00125 0.00807 -0.01047 -0.00238 1.90075 A19 1.99322 0.00062 -0.00054 0.00218 0.00113 1.99435 A20 2.21061 0.00079 -0.00490 0.00646 0.00104 2.21165 A21 2.07872 -0.00139 0.00511 -0.00616 -0.00157 2.07715 A22 2.14593 -0.00010 0.00052 0.00060 0.00091 2.14683 A23 2.11831 -0.00046 0.00608 -0.00217 0.00370 2.12200 A24 2.01889 0.00057 -0.00658 0.00206 -0.00474 2.01415 D1 -3.12966 -0.00021 0.00252 -0.00730 -0.00477 -3.13443 D2 0.02342 -0.00030 0.00156 -0.01330 -0.01175 0.01167 D3 0.00724 -0.00005 -0.00030 0.00002 -0.00027 0.00696 D4 -3.12286 -0.00014 -0.00126 -0.00599 -0.00726 -3.13012 D5 1.82246 0.00072 0.10361 0.16070 0.26429 2.08675 D6 -0.23076 0.00065 0.10816 0.15764 0.26581 0.03506 D7 -2.35781 0.00071 0.10640 0.15901 0.26538 -2.09242 D8 -1.30807 0.00063 0.10263 0.15492 0.25756 -1.05051 D9 2.92190 0.00057 0.10718 0.15187 0.25908 -3.10221 D10 0.79485 0.00063 0.10542 0.15323 0.25865 1.05350 D11 -0.97470 0.00037 0.04112 0.01132 0.05245 -0.92225 D12 1.04799 -0.00004 0.03117 0.00586 0.03702 1.08501 D13 -3.10057 -0.00004 0.03841 0.00051 0.03891 -3.06166 D14 1.13701 0.00013 0.04351 0.00695 0.05046 1.18748 D15 -3.12348 -0.00028 0.03356 0.00149 0.03504 -3.08845 D16 -0.98885 -0.00028 0.04080 -0.00387 0.03692 -0.95193 D17 -3.09879 0.00060 0.03361 0.01409 0.04772 -3.05107 D18 -1.07611 0.00019 0.02366 0.00863 0.03230 -1.04381 D19 1.05852 0.00019 0.03090 0.00328 0.03418 1.09270 D20 2.89797 0.00019 0.09967 0.09456 0.19420 3.09217 D21 -0.28260 0.00094 0.07301 0.17029 0.24337 -0.03923 D22 0.76753 -0.00018 0.09794 0.08356 0.18145 0.94899 D23 -2.41303 0.00056 0.07129 0.15929 0.23062 -2.18241 D24 -1.25169 0.00045 0.10406 0.09237 0.19637 -1.05531 D25 1.85093 0.00119 0.07741 0.16810 0.24554 2.09647 D26 0.02824 -0.00011 0.00724 -0.02219 -0.01489 0.01335 D27 -3.10084 -0.00112 0.02215 -0.07183 -0.04961 3.13274 D28 3.12915 0.00071 -0.02056 0.05705 0.03642 -3.11761 D29 0.00007 -0.00030 -0.00564 0.00740 0.00170 0.00177 Item Value Threshold Converged? Maximum Force 0.003198 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.692722 0.001800 NO RMS Displacement 0.193239 0.001200 NO Predicted change in Energy=-1.418915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.824961 2.910889 0.454715 2 1 0 -4.685140 1.869973 0.684807 3 1 0 -5.806274 3.185108 0.116148 4 6 0 -3.857462 3.794063 0.579345 5 1 0 -4.047153 4.828671 0.342813 6 6 0 -2.452854 3.491363 1.032754 7 1 0 -1.753061 3.762203 0.245482 8 1 0 -2.344950 2.425732 1.209056 9 6 0 -2.087079 4.268394 2.312153 10 1 0 -2.285347 5.326411 2.157154 11 1 0 -2.753299 3.957071 3.114574 12 6 0 -0.658754 4.103201 2.770686 13 1 0 -0.401561 4.688546 3.638116 14 6 0 0.263260 3.344254 2.216167 15 1 0 0.083330 2.752068 1.338590 16 1 0 1.261451 3.294641 2.608604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075173 0.000000 3 H 1.073685 1.819311 0.000000 4 C 1.315897 2.097211 2.093621 0.000000 5 H 2.072533 3.045961 2.418095 1.078120 0.000000 6 C 2.509575 2.780839 3.489897 1.506695 2.192305 7 H 3.194540 3.517190 4.096133 2.130958 2.531736 8 H 2.637208 2.461746 3.708351 2.134610 3.069526 9 C 3.576156 3.892376 4.452904 2.522274 2.834449 10 H 3.896496 4.458001 4.598675 2.703537 2.577506 11 H 3.530033 3.740555 4.348235 2.770042 3.180630 12 C 4.913513 5.054699 5.863995 3.889637 4.231090 13 H 5.732415 5.917384 6.623859 4.701003 4.916198 14 C 5.401899 5.385650 6.424535 4.456665 4.928754 15 H 4.989768 4.893243 6.030699 4.146330 4.729138 16 H 6.467682 6.410352 7.495137 5.529067 5.972297 6 7 8 9 10 6 C 0.000000 7 H 1.087595 0.000000 8 H 1.085493 1.750703 0.000000 9 C 1.540919 2.153817 2.163036 0.000000 10 H 2.158642 2.526770 3.052275 1.087537 0.000000 11 H 2.154328 3.044691 2.478457 1.088417 1.735144 12 C 2.571683 2.773165 2.845320 1.509190 2.125670 13 H 3.525474 3.767577 3.846742 2.185333 2.479672 14 C 2.966376 2.850233 2.942909 2.527319 3.229215 15 H 2.659385 2.363809 2.453532 2.820948 3.592760 16 H 4.039563 3.858787 3.964828 3.499819 4.112381 11 12 13 14 15 11 H 0.000000 12 C 2.127612 0.000000 13 H 2.517901 1.077595 0.000000 14 C 3.206604 1.316663 2.066652 0.000000 15 H 3.557052 2.104079 3.045142 1.073872 0.000000 16 H 4.100371 2.089791 2.401765 1.073710 1.815293 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 -2.842978 0.277690 -0.343483 2 1 0 -2.730283 1.005214 -1.127068 3 1 0 -3.840019 -0.089531 -0.189032 4 6 0 -1.826065 -0.137807 0.380972 5 1 0 -1.987017 -0.874151 1.151839 6 6 0 -0.402626 0.335276 0.239044 7 1 0 -0.078053 0.788711 1.172807 8 1 0 -0.344064 1.099720 -0.529390 9 6 0 0.551177 -0.823910 -0.108775 10 1 0 0.419553 -1.624945 0.614933 11 1 0 0.258923 -1.242705 -1.069946 12 6 0 2.012731 -0.451472 -0.161739 13 1 0 2.673898 -1.279370 -0.358349 14 6 0 2.526426 0.747789 0.015722 15 1 0 1.929729 1.612946 0.236303 16 1 0 3.585343 0.918719 -0.032541 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7189589 1.5371821 1.4388203 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3087624892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadieneanti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998334 0.057500 -0.001363 0.004497 Ang= 6.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722649. 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) = -231.690736616 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 -0.000882868 -0.001365429 0.000692696 2 1 0.001241156 0.000464006 -0.000190538 3 1 0.000315105 0.000957455 0.000352632 4 6 -0.000950037 0.002498437 -0.001087799 5 1 -0.000454186 -0.000737955 -0.000257758 6 6 0.002012843 -0.003781904 -0.000916783 7 1 -0.001240138 0.000685672 0.000337677 8 1 -0.000096773 0.000856205 0.000213684 9 6 -0.003845318 0.000229363 0.001220680 10 1 0.001145139 0.000343727 -0.000743698 11 1 0.000683046 -0.000461011 -0.000720500 12 6 0.002206770 0.001031553 0.000524937 13 1 0.000017386 -0.001266632 0.000125053 14 6 0.001279844 0.000236404 -0.001876708 15 1 -0.000865747 -0.000070770 0.001321891 16 1 -0.000566220 0.000380878 0.001004534 ------------------------------------------------------------------- Cartesian Forces: Max 0.003845318 RMS 0.001240286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002261041 RMS 0.000768860 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.05D-03 DEPred=-1.42D-03 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 8.45D-01 DXNew= 2.4000D+00 2.5337D+00 Trust test= 7.42D-01 RLast= 8.45D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00162 0.00225 0.00305 0.01268 0.01603 Eigenvalues --- 0.02681 0.02683 0.02690 0.03186 0.03853 Eigenvalues --- 0.04038 0.05283 0.05460 0.09088 0.09700 Eigenvalues --- 0.12644 0.13072 0.15949 0.16000 0.16001 Eigenvalues --- 0.16006 0.16034 0.16275 0.21699 0.21940 Eigenvalues --- 0.22282 0.25476 0.28177 0.28551 0.32923 Eigenvalues --- 0.37041 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37346 0.38524 Eigenvalues --- 0.54169 0.57501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.04302801D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.02751 -0.02751 Iteration 1 RMS(Cart)= 0.07874385 RMS(Int)= 0.00201713 Iteration 2 RMS(Cart)= 0.00321654 RMS(Int)= 0.00005667 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00005663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03178 -0.00033 0.00000 -0.00075 -0.00076 2.03102 R2 2.02897 -0.00015 0.00001 -0.00034 -0.00033 2.02864 R3 2.48668 -0.00061 0.00000 -0.00197 -0.00198 2.48470 R4 2.03735 -0.00057 0.00002 -0.00119 -0.00117 2.03618 R5 2.84724 0.00119 -0.00032 0.00182 0.00150 2.84874 R6 2.05526 -0.00087 0.00002 -0.00189 -0.00187 2.05339 R7 2.05128 -0.00082 0.00004 -0.00129 -0.00125 2.05004 R8 2.91191 0.00094 -0.00006 0.00248 0.00242 2.91434 R9 2.05515 0.00023 0.00005 0.00144 0.00149 2.05664 R10 2.05681 -0.00082 -0.00002 -0.00194 -0.00196 2.05485 R11 2.85196 0.00226 -0.00011 0.00509 0.00498 2.85694 R12 2.03636 -0.00058 0.00000 -0.00130 -0.00130 2.03506 R13 2.48813 -0.00061 0.00005 -0.00201 -0.00196 2.48618 R14 2.02932 -0.00090 -0.00001 -0.00193 -0.00193 2.02739 R15 2.02902 -0.00018 -0.00001 -0.00040 -0.00041 2.02861 A1 2.01928 0.00148 -0.00011 0.00773 0.00761 2.02690 A2 2.13399 -0.00099 0.00006 -0.00529 -0.00523 2.12877 A3 2.12991 -0.00049 0.00005 -0.00244 -0.00239 2.12752 A4 2.08740 0.00025 0.00002 0.00023 0.00018 2.08758 A5 2.18840 -0.00183 0.00013 -0.00679 -0.00673 2.18167 A6 2.00738 0.00159 -0.00015 0.00664 0.00642 2.01379 A7 1.90919 0.00004 -0.00009 -0.00322 -0.00332 1.90588 A8 1.91641 0.00062 0.00013 0.00364 0.00376 1.92017 A9 1.94963 -0.00160 0.00003 -0.00987 -0.00986 1.93978 A10 1.87347 0.00018 -0.00005 0.00739 0.00733 1.88080 A11 1.89938 0.00069 0.00006 0.00379 0.00382 1.90320 A12 1.91409 0.00013 -0.00008 -0.00105 -0.00113 1.91296 A13 1.90601 -0.00051 0.00007 -0.00084 -0.00076 1.90525 A14 1.89925 -0.00075 -0.00005 -0.00346 -0.00350 1.89575 A15 2.00614 0.00189 0.00025 0.00741 0.00767 2.01381 A16 1.84601 0.00085 -0.00037 0.00628 0.00591 1.85191 A17 1.89899 -0.00091 0.00011 -0.00517 -0.00507 1.89392 A18 1.90075 -0.00064 -0.00007 -0.00420 -0.00426 1.89649 A19 1.99435 0.00010 0.00003 -0.00001 -0.00012 1.99423 A20 2.21165 0.00077 0.00003 0.00372 0.00361 2.21526 A21 2.07715 -0.00086 -0.00004 -0.00344 -0.00362 2.07353 A22 2.14683 -0.00026 0.00002 -0.00094 -0.00113 2.14571 A23 2.12200 -0.00098 0.00010 -0.00508 -0.00519 2.11681 A24 2.01415 0.00127 -0.00013 0.00673 0.00639 2.02054 D1 -3.13443 -0.00023 -0.00013 -0.00322 -0.00337 -3.13780 D2 0.01167 -0.00053 -0.00032 -0.02683 -0.02713 -0.01546 D3 0.00696 -0.00020 -0.00001 -0.00108 -0.00111 0.00586 D4 -3.13012 -0.00050 -0.00020 -0.02469 -0.02487 3.12820 D5 2.08675 0.00053 0.00727 0.12641 0.13369 2.22044 D6 0.03506 -0.00007 0.00731 0.11722 0.12454 0.15960 D7 -2.09242 0.00040 0.00730 0.12266 0.12999 -1.96243 D8 -1.05051 0.00024 0.00709 0.10377 0.11083 -0.93968 D9 -3.10221 -0.00036 0.00713 0.09458 0.10169 -3.00052 D10 1.05350 0.00012 0.00712 0.10002 0.10713 1.16063 D11 -0.92225 -0.00027 0.00144 -0.07236 -0.07091 -0.99316 D12 1.08501 0.00005 0.00102 -0.06724 -0.06621 1.01880 D13 -3.06166 -0.00003 0.00107 -0.07020 -0.06912 -3.13078 D14 1.18748 -0.00077 0.00139 -0.08013 -0.07874 1.10873 D15 -3.08845 -0.00044 0.00096 -0.07500 -0.07404 3.12070 D16 -0.95193 -0.00053 0.00102 -0.07796 -0.07695 -1.02888 D17 -3.05107 -0.00008 0.00131 -0.06964 -0.06833 -3.11940 D18 -1.04381 0.00025 0.00089 -0.06452 -0.06363 -1.10744 D19 1.09270 0.00016 0.00094 -0.06747 -0.06654 1.02617 D20 3.09217 0.00032 0.00534 0.05807 0.06343 -3.12759 D21 -0.03923 -0.00017 0.00670 0.02663 0.03331 -0.00592 D22 0.94899 0.00035 0.00499 0.05794 0.06295 1.01194 D23 -2.18241 -0.00014 0.00635 0.02650 0.03284 -2.14957 D24 -1.05531 0.00017 0.00540 0.05552 0.06093 -0.99439 D25 2.09647 -0.00031 0.00676 0.02407 0.03081 2.12728 D26 0.01335 -0.00063 -0.00041 -0.01387 -0.01429 -0.00094 D27 3.13274 0.00064 -0.00137 0.02710 0.02571 -3.12474 D28 -3.11761 -0.00115 0.00100 -0.04667 -0.04564 3.11993 D29 0.00177 0.00013 0.00005 -0.00571 -0.00564 -0.00387 Item Value Threshold Converged? Maximum Force 0.002261 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.259297 0.001800 NO RMS Displacement 0.078758 0.001200 NO Predicted change in Energy=-2.623108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.820585 2.908062 0.531152 2 1 0 -4.658269 1.886210 0.822021 3 1 0 -5.819112 3.160628 0.228538 4 6 0 -3.852218 3.797420 0.542816 5 1 0 -4.058303 4.812777 0.246858 6 6 0 -2.432361 3.524182 0.969279 7 1 0 -1.754612 3.851251 0.185445 8 1 0 -2.285537 2.458633 1.110394 9 6 0 -2.090117 4.271001 2.274467 10 1 0 -2.261389 5.336275 2.131951 11 1 0 -2.785571 3.954492 3.048137 12 6 0 -0.679671 4.075277 2.782361 13 1 0 -0.464407 4.593607 3.701452 14 6 0 0.263048 3.339699 2.233650 15 1 0 0.114902 2.780364 1.330213 16 1 0 1.234348 3.252709 2.682429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074771 0.000000 3 H 1.073509 1.823162 0.000000 4 C 1.314849 2.092940 2.091160 0.000000 5 H 2.071192 3.042296 2.414619 1.077502 0.000000 6 C 2.505029 2.767545 3.485822 1.507489 2.196829 7 H 3.226346 3.563403 4.122982 2.128512 2.497057 8 H 2.638935 2.457781 3.708992 2.137518 3.070893 9 C 3.514570 3.793710 4.395926 2.515530 2.877234 10 H 3.874050 4.400443 4.584083 2.724731 2.656412 11 H 3.401692 3.569367 4.216957 2.727460 3.194317 12 C 4.855667 4.946129 5.811407 3.893304 4.288104 13 H 5.645188 5.762777 6.541210 4.699804 4.989824 14 C 5.378488 5.322095 6.406654 4.472566 4.979094 15 H 5.001384 4.882718 6.047381 4.170424 4.766550 16 H 6.434981 6.328615 7.468692 5.545070 6.031415 6 7 8 9 10 6 C 0.000000 7 H 1.086606 0.000000 8 H 1.084834 1.754080 0.000000 9 C 1.542201 2.157027 2.162853 0.000000 10 H 2.159796 2.500201 3.053684 1.088326 0.000000 11 H 2.152109 3.044428 2.498495 1.087382 1.738818 12 C 2.581258 2.819514 2.826272 1.511827 2.124848 13 H 3.532886 3.818118 3.819451 2.187074 2.498806 14 C 2.982935 2.920237 2.921176 2.531082 3.220161 15 H 2.678076 2.439749 2.431859 2.824132 3.580813 16 H 4.056271 3.940439 3.935916 3.500773 4.106634 11 12 13 14 15 11 H 0.000000 12 C 2.126039 0.000000 13 H 2.494613 1.076909 0.000000 14 C 3.214878 1.315628 2.062987 0.000000 15 H 3.569676 2.101637 3.040760 1.072848 0.000000 16 H 4.097071 2.085683 2.392108 1.073495 1.817898 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 -2.803381 0.251357 -0.413806 2 1 0 -2.635863 0.922487 -1.236397 3 1 0 -3.805942 -0.114848 -0.298969 4 6 0 -1.837333 -0.099543 0.406223 5 1 0 -2.047094 -0.777899 1.216684 6 6 0 -0.404837 0.358039 0.300881 7 1 0 -0.091800 0.774745 1.254336 8 1 0 -0.318732 1.139863 -0.446248 9 6 0 0.527824 -0.813900 -0.066663 10 1 0 0.419064 -1.603105 0.674809 11 1 0 0.195591 -1.239068 -1.010725 12 6 0 1.993845 -0.463453 -0.183233 13 1 0 2.626658 -1.291768 -0.453743 14 6 0 2.539393 0.721318 -0.011267 15 1 0 1.969611 1.595097 0.239454 16 1 0 3.595437 0.871594 -0.132011 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4908029 1.5431271 1.4564118 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4371732409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadieneanti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.012545 0.001120 0.003201 Ang= 1.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690905547 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001323931 -0.001531005 -0.000003248 2 1 0.000377760 0.000079495 -0.000101455 3 1 0.000114205 0.000223951 0.000042465 4 6 -0.000279194 0.002334862 0.000205960 5 1 -0.000050371 -0.000339088 0.000023628 6 6 0.002065610 -0.001591313 -0.001192828 7 1 0.000213191 -0.000247742 0.000550680 8 1 -0.000446287 0.000585293 0.000133128 9 6 -0.001587927 0.001457443 0.001072214 10 1 0.000211231 -0.000298469 -0.000349330 11 1 0.000336809 -0.000280518 -0.000377816 12 6 -0.000387894 -0.000607615 0.001147380 13 1 0.000175428 0.000707683 -0.000465207 14 6 0.000680644 -0.001790797 -0.000279299 15 1 -0.000134936 0.000751514 -0.000394901 16 1 0.000035662 0.000546306 -0.000011370 ------------------------------------------------------------------- Cartesian Forces: Max 0.002334862 RMS 0.000828648 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 0.001443598 RMS 0.000433277 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= -1.69D-04 DEPred=-2.62D-04 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 4.0363D+00 1.1587D+00 Trust test= 6.44D-01 RLast= 3.86D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00225 0.00323 0.01258 0.01673 Eigenvalues --- 0.02627 0.02682 0.02693 0.03650 0.03935 Eigenvalues --- 0.04182 0.05225 0.05317 0.09000 0.09774 Eigenvalues --- 0.12737 0.13105 0.14752 0.15997 0.16000 Eigenvalues --- 0.16002 0.16039 0.16274 0.20538 0.21949 Eigenvalues --- 0.22047 0.25867 0.27890 0.28551 0.33095 Eigenvalues --- 0.36804 0.37219 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37384 0.38239 Eigenvalues --- 0.54217 0.58375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.35018715D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74022 0.24639 0.01339 Iteration 1 RMS(Cart)= 0.02206258 RMS(Int)= 0.00019345 Iteration 2 RMS(Cart)= 0.00028347 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03102 -0.00005 0.00020 -0.00047 -0.00027 2.03075 R2 2.02864 -0.00007 0.00008 -0.00034 -0.00026 2.02838 R3 2.48470 0.00144 0.00052 0.00211 0.00263 2.48733 R4 2.03618 -0.00032 0.00029 -0.00130 -0.00101 2.03518 R5 2.84874 0.00119 -0.00023 0.00511 0.00488 2.85362 R6 2.05339 -0.00034 0.00048 -0.00179 -0.00131 2.05207 R7 2.05004 -0.00062 0.00030 -0.00218 -0.00187 2.04816 R8 2.91434 0.00038 -0.00060 0.00213 0.00153 2.91587 R9 2.05664 -0.00028 -0.00041 -0.00049 -0.00091 2.05573 R10 2.05485 -0.00040 0.00052 -0.00184 -0.00133 2.05353 R11 2.85694 0.00039 -0.00124 0.00407 0.00282 2.85976 R12 2.03506 -0.00002 0.00034 -0.00070 -0.00037 2.03469 R13 2.48618 0.00098 0.00048 0.00136 0.00185 2.48802 R14 2.02739 -0.00004 0.00051 -0.00095 -0.00045 2.02694 R15 2.02861 -0.00002 0.00011 -0.00025 -0.00014 2.02847 A1 2.02690 0.00041 -0.00192 0.00568 0.00376 2.03066 A2 2.12877 -0.00033 0.00133 -0.00404 -0.00272 2.12605 A3 2.12752 -0.00008 0.00060 -0.00164 -0.00105 2.12647 A4 2.08758 0.00025 -0.00006 0.00075 0.00071 2.08829 A5 2.18167 -0.00076 0.00168 -0.00625 -0.00454 2.17713 A6 2.01379 0.00051 -0.00159 0.00542 0.00385 2.01764 A7 1.90588 0.00069 0.00090 0.00322 0.00412 1.91000 A8 1.92017 0.00010 -0.00104 -0.00020 -0.00125 1.91892 A9 1.93978 -0.00095 0.00255 -0.00764 -0.00509 1.93469 A10 1.88080 -0.00006 -0.00188 0.00438 0.00250 1.88331 A11 1.90320 -0.00007 -0.00102 0.00078 -0.00023 1.90297 A12 1.91296 0.00033 0.00033 -0.00014 0.00018 1.91314 A13 1.90525 0.00006 0.00016 -0.00234 -0.00219 1.90306 A14 1.89575 0.00012 0.00094 -0.00036 0.00057 1.89632 A15 2.01381 -0.00089 -0.00211 -0.00168 -0.00381 2.01000 A16 1.85191 0.00014 -0.00136 0.00657 0.00522 1.85713 A17 1.89392 0.00025 0.00126 -0.00286 -0.00161 1.89231 A18 1.89649 0.00039 0.00114 0.00145 0.00259 1.89908 A19 1.99423 0.00015 0.00002 0.00119 0.00119 1.99542 A20 2.21526 -0.00049 -0.00095 -0.00092 -0.00189 2.21337 A21 2.07353 0.00034 0.00096 -0.00009 0.00086 2.07439 A22 2.14571 -0.00032 0.00028 -0.00225 -0.00196 2.14375 A23 2.11681 -0.00015 0.00130 -0.00321 -0.00190 2.11492 A24 2.02054 0.00048 -0.00160 0.00557 0.00398 2.02452 D1 -3.13780 -0.00017 0.00094 -0.00651 -0.00557 3.13982 D2 -0.01546 -0.00011 0.00721 -0.01148 -0.00428 -0.01974 D3 0.00586 -0.00009 0.00029 -0.00389 -0.00359 0.00227 D4 3.12820 -0.00003 0.00656 -0.00886 -0.00231 3.12589 D5 2.22044 0.00009 -0.03827 0.00816 -0.03010 2.19034 D6 0.15960 -0.00031 -0.03591 0.00102 -0.03489 0.12471 D7 -1.96243 -0.00015 -0.03732 0.00642 -0.03092 -1.99335 D8 -0.93968 0.00015 -0.03224 0.00334 -0.02889 -0.96857 D9 -3.00052 -0.00025 -0.02988 -0.00380 -0.03368 -3.03420 D10 1.16063 -0.00009 -0.03129 0.00160 -0.02970 1.13093 D11 -0.99316 -0.00025 0.01772 -0.00024 0.01748 -0.97568 D12 1.01880 0.00002 0.01670 0.00611 0.02281 1.04161 D13 -3.13078 0.00000 0.01743 0.00655 0.02399 -3.10680 D14 1.10873 -0.00004 0.01978 -0.00052 0.01926 1.12800 D15 3.12070 0.00023 0.01877 0.00583 0.02459 -3.13789 D16 -1.02888 0.00021 0.01950 0.00627 0.02577 -1.00312 D17 -3.11940 0.00003 0.01711 0.00514 0.02226 -3.09714 D18 -1.10744 0.00030 0.01610 0.01149 0.02759 -1.07985 D19 1.02617 0.00029 0.01683 0.01194 0.02876 1.05493 D20 -3.12759 -0.00031 -0.01908 -0.00721 -0.02629 3.12931 D21 -0.00592 0.00021 -0.01191 0.00347 -0.00843 -0.01435 D22 1.01194 0.00003 -0.01878 -0.00073 -0.01952 0.99242 D23 -2.14957 0.00056 -0.01162 0.00995 -0.00167 -2.15124 D24 -0.99439 -0.00048 -0.01846 -0.00774 -0.02620 -1.02059 D25 2.12728 0.00005 -0.01129 0.00294 -0.00835 2.11894 D26 -0.00094 0.00037 0.00391 -0.00158 0.00233 0.00140 D27 -3.12474 -0.00066 -0.00602 -0.00949 -0.01550 -3.14024 D28 3.11993 0.00092 0.01137 0.00954 0.02091 3.14084 D29 -0.00387 -0.00011 0.00144 0.00164 0.00307 -0.00080 Item Value Threshold Converged? Maximum Force 0.001444 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.077161 0.001800 NO RMS Displacement 0.022119 0.001200 NO Predicted change in Energy=-6.598094D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.822680 2.912078 0.513071 2 1 0 -4.659991 1.884231 0.781189 3 1 0 -5.818687 3.173476 0.210134 4 6 0 -3.852397 3.800719 0.549936 5 1 0 -4.054025 4.821542 0.272215 6 6 0 -2.435298 3.510051 0.983133 7 1 0 -1.747802 3.820519 0.202004 8 1 0 -2.306606 2.444826 1.136260 9 6 0 -2.092884 4.265490 2.284267 10 1 0 -2.268441 5.328520 2.134072 11 1 0 -2.781730 3.947563 3.062268 12 6 0 -0.675743 4.080450 2.781873 13 1 0 -0.447904 4.622772 3.683699 14 6 0 0.263952 3.341371 2.230344 15 1 0 0.106572 2.774867 1.333238 16 1 0 1.243810 3.274112 2.663460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074628 0.000000 3 H 1.073373 1.825057 0.000000 4 C 1.316241 2.092513 2.091696 0.000000 5 H 2.072413 3.042046 2.415369 1.076969 0.000000 6 C 2.505619 2.762848 3.486851 1.510072 2.201293 7 H 3.221320 3.544786 4.121993 2.133253 2.515082 8 H 2.633879 2.445151 3.704505 2.138151 3.073894 9 C 3.524294 3.810469 4.401833 2.513922 2.864196 10 H 3.871817 4.406010 4.577116 2.711564 2.629039 11 H 3.425801 3.603960 4.237569 2.734905 3.188569 12 C 4.869255 4.969944 5.821195 3.892419 4.273217 13 H 5.667277 5.802228 6.558310 4.699661 4.968082 14 C 5.385828 5.335589 6.411547 4.469799 4.966900 15 H 4.998902 4.880380 6.043917 4.164057 4.756596 16 H 6.446514 6.350557 7.477151 5.542168 6.014951 6 7 8 9 10 6 C 0.000000 7 H 1.085911 0.000000 8 H 1.083842 1.754317 0.000000 9 C 1.543011 2.157058 2.162964 0.000000 10 H 2.158548 2.505597 3.051684 1.087847 0.000000 11 H 2.152727 3.044053 2.488668 1.086680 1.741279 12 C 2.580088 2.805816 2.836022 1.513320 2.124620 13 H 3.532837 3.802045 3.832449 2.189068 2.492746 14 C 2.978244 2.896706 2.934038 2.532109 3.220411 15 H 2.669114 2.410764 2.443594 2.822059 3.578151 16 H 4.051543 3.912425 3.952911 3.501448 4.103261 11 12 13 14 15 11 H 0.000000 12 C 2.128722 0.000000 13 H 2.507754 1.076714 0.000000 14 C 3.214925 1.316606 2.064211 0.000000 15 H 3.564694 2.101216 3.040865 1.072611 0.000000 16 H 4.100921 2.085399 2.392000 1.073422 1.819903 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 -2.812924 0.255461 -0.396337 2 1 0 -2.656254 0.946235 -1.204490 3 1 0 -3.811997 -0.117950 -0.275726 4 6 0 -1.833993 -0.109161 0.404434 5 1 0 -2.030505 -0.802637 1.204645 6 6 0 -0.403464 0.359057 0.283291 7 1 0 -0.082472 0.788045 1.227821 8 1 0 -0.329697 1.129939 -0.475005 9 6 0 0.529842 -0.815027 -0.079133 10 1 0 0.414864 -1.601902 0.663172 11 1 0 0.205566 -1.237077 -1.026547 12 6 0 1.998178 -0.462674 -0.179019 13 1 0 2.638385 -1.293945 -0.420753 14 6 0 2.538064 0.725468 -0.004972 15 1 0 1.960911 1.596685 0.236625 16 1 0 3.596982 0.873875 -0.099328 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5586613 1.5418339 1.4522224 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3697445529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadieneanti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002208 -0.000371 -0.000544 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690968085 A.U. after 10 cycles NFock= 10 Conv=0.83D-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 0.000223772 0.000127353 -0.000137563 2 1 -0.000058559 0.000041656 0.000105802 3 1 0.000002240 -0.000050233 -0.000044725 4 6 -0.000268582 -0.000409896 0.000217301 5 1 0.000158498 0.000008534 0.000089952 6 6 -0.000089620 0.000007141 -0.000449815 7 1 0.000083004 0.000013754 0.000078257 8 1 -0.000161282 -0.000020744 -0.000056170 9 6 0.000187784 0.000426513 0.000280377 10 1 0.000018920 -0.000076100 0.000022971 11 1 0.000025644 -0.000018898 -0.000079728 12 6 0.000081932 -0.000201124 -0.000175428 13 1 -0.000049077 0.000023090 0.000098036 14 6 -0.000137684 0.000173692 0.000085839 15 1 -0.000017698 -0.000018004 -0.000020248 16 1 0.000000708 -0.000026734 -0.000014857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449815 RMS 0.000154028 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 0.000328891 RMS 0.000086980 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 5 6 7 DE= -6.25D-05 DEPred=-6.60D-05 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 4.0363D+00 3.5452D-01 Trust test= 9.48D-01 RLast= 1.18D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00227 0.00325 0.01267 0.01674 Eigenvalues --- 0.02678 0.02691 0.02743 0.03791 0.03958 Eigenvalues --- 0.04087 0.05114 0.05327 0.08958 0.09707 Eigenvalues --- 0.12399 0.13072 0.15105 0.15999 0.16001 Eigenvalues --- 0.16037 0.16109 0.16297 0.20774 0.21955 Eigenvalues --- 0.22085 0.25655 0.27864 0.28886 0.33091 Eigenvalues --- 0.36684 0.37214 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37254 0.37365 0.38269 Eigenvalues --- 0.54209 0.58979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.31490811D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91460 0.06007 0.02966 -0.00432 Iteration 1 RMS(Cart)= 0.00454506 RMS(Int)= 0.00001259 Iteration 2 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03075 -0.00002 0.00004 -0.00008 -0.00004 2.03072 R2 2.02838 0.00000 0.00003 -0.00002 0.00001 2.02839 R3 2.48733 -0.00020 -0.00018 -0.00027 -0.00045 2.48689 R4 2.03518 -0.00004 0.00012 -0.00023 -0.00011 2.03506 R5 2.85362 -0.00017 -0.00051 0.00001 -0.00049 2.85313 R6 2.05207 0.00000 0.00016 -0.00012 0.00004 2.05211 R7 2.04816 -0.00001 0.00020 -0.00023 -0.00003 2.04814 R8 2.91587 0.00033 -0.00020 0.00136 0.00116 2.91703 R9 2.05573 -0.00008 0.00005 -0.00019 -0.00014 2.05559 R10 2.05353 -0.00007 0.00016 -0.00028 -0.00012 2.05341 R11 2.85976 -0.00012 -0.00038 0.00001 -0.00038 2.85939 R12 2.03469 0.00008 0.00006 0.00017 0.00023 2.03493 R13 2.48802 -0.00020 -0.00010 -0.00038 -0.00048 2.48754 R14 2.02694 0.00003 0.00009 -0.00002 0.00006 2.02700 R15 2.02847 0.00000 0.00002 -0.00001 0.00001 2.02848 A1 2.03066 -0.00005 -0.00053 0.00023 -0.00030 2.03036 A2 2.12605 0.00001 0.00037 -0.00034 0.00004 2.12609 A3 2.12647 0.00004 0.00016 0.00011 0.00026 2.12674 A4 2.08829 0.00012 -0.00006 0.00086 0.00079 2.08909 A5 2.17713 0.00010 0.00058 -0.00008 0.00050 2.17763 A6 2.01764 -0.00022 -0.00052 -0.00075 -0.00126 2.01637 A7 1.91000 0.00012 -0.00028 0.00179 0.00151 1.91151 A8 1.91892 -0.00018 0.00003 -0.00187 -0.00183 1.91709 A9 1.93469 0.00006 0.00069 -0.00063 0.00006 1.93475 A10 1.88331 0.00003 -0.00041 0.00072 0.00031 1.88362 A11 1.90297 -0.00012 -0.00007 -0.00035 -0.00042 1.90255 A12 1.91314 0.00010 0.00000 0.00039 0.00039 1.91353 A13 1.90306 0.00006 0.00022 0.00044 0.00066 1.90372 A14 1.89632 -0.00006 0.00003 -0.00103 -0.00100 1.89532 A15 2.01000 -0.00006 0.00017 -0.00039 -0.00022 2.00978 A16 1.85713 0.00000 -0.00065 0.00105 0.00040 1.85753 A17 1.89231 0.00002 0.00028 0.00018 0.00046 1.89278 A18 1.89908 0.00003 -0.00012 -0.00012 -0.00025 1.89884 A19 1.99542 -0.00003 -0.00009 -0.00036 -0.00045 1.99497 A20 2.21337 -0.00006 0.00007 -0.00003 0.00005 2.21342 A21 2.07439 0.00009 0.00001 0.00039 0.00040 2.07479 A22 2.14375 -0.00003 0.00020 -0.00035 -0.00014 2.14361 A23 2.11492 0.00005 0.00031 -0.00007 0.00025 2.11516 A24 2.02452 -0.00001 -0.00052 0.00041 -0.00010 2.02441 D1 3.13982 0.00009 0.00054 0.00164 0.00218 -3.14118 D2 -0.01974 0.00012 0.00100 0.00348 0.00448 -0.01526 D3 0.00227 0.00003 0.00033 -0.00015 0.00018 0.00245 D4 3.12589 0.00006 0.00080 0.00168 0.00248 3.12837 D5 2.19034 -0.00001 0.00033 -0.00525 -0.00493 2.18541 D6 0.12471 0.00000 0.00097 -0.00610 -0.00512 0.11959 D7 -1.99335 -0.00005 0.00049 -0.00493 -0.00443 -1.99778 D8 -0.96857 0.00002 0.00077 -0.00347 -0.00270 -0.97127 D9 -3.03420 0.00003 0.00142 -0.00431 -0.00289 -3.03709 D10 1.13093 -0.00001 0.00094 -0.00315 -0.00220 1.12873 D11 -0.97568 -0.00008 0.00053 -0.00564 -0.00511 -0.98079 D12 1.04161 -0.00007 -0.00011 -0.00471 -0.00482 1.03679 D13 -3.10680 -0.00012 -0.00013 -0.00594 -0.00607 -3.11287 D14 1.12800 0.00003 0.00057 -0.00404 -0.00347 1.12453 D15 -3.13789 0.00003 -0.00007 -0.00311 -0.00319 -3.14108 D16 -1.00312 -0.00001 -0.00009 -0.00434 -0.00443 -1.00755 D17 -3.09714 0.00005 0.00004 -0.00315 -0.00311 -3.10025 D18 -1.07985 0.00005 -0.00060 -0.00222 -0.00283 -1.08267 D19 1.05493 0.00001 -0.00062 -0.00345 -0.00407 1.05086 D20 3.12931 0.00008 0.00148 0.00930 0.01078 3.14008 D21 -0.01435 0.00007 0.00093 0.00945 0.01038 -0.00397 D22 0.99242 0.00002 0.00086 0.00886 0.00972 1.00214 D23 -2.15124 0.00001 0.00031 0.00901 0.00932 -2.14192 D24 -1.02059 -0.00001 0.00154 0.00758 0.00913 -1.01146 D25 2.11894 -0.00002 0.00099 0.00773 0.00873 2.12767 D26 0.00140 0.00000 0.00010 0.00020 0.00029 0.00169 D27 -3.14024 0.00002 0.00046 0.00004 0.00050 -3.13974 D28 3.14084 -0.00001 -0.00047 0.00035 -0.00012 3.14072 D29 -0.00080 0.00000 -0.00011 0.00020 0.00008 -0.00071 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.015403 0.001800 NO RMS Displacement 0.004542 0.001200 NO Predicted change in Energy=-2.772292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.822265 2.910165 0.512937 2 1 0 -4.659142 1.882746 0.782354 3 1 0 -5.818292 3.170285 0.208955 4 6 0 -3.853271 3.799786 0.551549 5 1 0 -4.054990 4.820719 0.274532 6 6 0 -2.435677 3.510638 0.983236 7 1 0 -1.748166 3.819038 0.201273 8 1 0 -2.308357 2.445546 1.138316 9 6 0 -2.091593 4.268903 2.283011 10 1 0 -2.262662 5.332209 2.130169 11 1 0 -2.782755 3.955078 3.060538 12 6 0 -0.676218 4.078652 2.783066 13 1 0 -0.450578 4.614621 3.689379 14 6 0 0.263788 3.342096 2.229307 15 1 0 0.107995 2.781972 1.327889 16 1 0 1.242327 3.270133 2.664652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074609 0.000000 3 H 1.073377 1.824876 0.000000 4 C 1.316004 2.092306 2.091638 0.000000 5 H 2.072622 3.042132 2.416085 1.076909 0.000000 6 C 2.505504 2.763003 3.486752 1.509813 2.200170 7 H 3.220756 3.544103 4.121513 2.134135 2.515983 8 H 2.631863 2.443285 3.702513 2.136591 3.072181 9 C 3.526457 3.812876 4.404197 2.514267 2.862415 10 H 3.877280 4.411181 4.583392 2.714847 2.630104 11 H 3.426618 3.606315 4.238149 2.732242 3.182727 12 C 4.869143 4.968756 5.821693 3.892442 4.273115 13 H 5.666268 5.798788 6.558339 4.699814 4.969451 14 C 5.385204 5.334662 6.411165 4.469287 4.965815 15 H 4.998805 4.881784 6.043483 4.162965 4.753577 16 H 6.445055 6.347852 7.476146 5.541738 6.014862 6 7 8 9 10 6 C 0.000000 7 H 1.085932 0.000000 8 H 1.083827 1.754521 0.000000 9 C 1.543624 2.157302 2.163780 0.000000 10 H 2.159516 2.505001 3.052652 1.087771 0.000000 11 H 2.152481 3.043728 2.489715 1.086619 1.741429 12 C 2.580257 2.807513 2.834805 1.513122 2.124732 13 H 3.533073 3.805728 3.829380 2.188680 2.495940 14 C 2.977954 2.896265 2.934279 2.531733 3.217659 15 H 2.668334 2.406263 2.447014 2.821597 3.573147 16 H 4.051261 3.913129 3.951835 3.501174 4.101559 11 12 13 14 15 11 H 0.000000 12 C 2.128324 0.000000 13 H 2.503895 1.076837 0.000000 14 C 3.216849 1.316349 2.064327 0.000000 15 H 3.568570 2.100931 3.040927 1.072644 0.000000 16 H 4.102093 2.085316 2.392413 1.073426 1.819875 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 -2.812946 0.256630 -0.396654 2 1 0 -2.655625 0.946742 -1.205221 3 1 0 -3.812496 -0.115495 -0.275988 4 6 0 -1.834087 -0.110109 0.402847 5 1 0 -2.030044 -0.804323 1.202473 6 6 0 -0.403729 0.358306 0.283702 7 1 0 -0.083178 0.789180 1.227546 8 1 0 -0.330698 1.127741 -0.476113 9 6 0 0.530982 -0.816311 -0.075972 10 1 0 0.419297 -1.600606 0.669450 11 1 0 0.204724 -1.241864 -1.021065 12 6 0 1.998134 -0.461584 -0.181658 13 1 0 2.637751 -1.291035 -0.431615 14 6 0 2.537380 0.726051 -0.004136 15 1 0 1.960334 1.595136 0.245408 16 1 0 3.595524 0.876626 -0.103652 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5504732 1.5419720 1.4522588 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3740623090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadieneanti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 -0.000013 -0.000087 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690970328 A.U. after 9 cycles NFock= 9 Conv=0.65D-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 -0.000037459 -0.000027146 0.000065757 2 1 -0.000004135 -0.000011480 -0.000029500 3 1 0.000006204 -0.000006277 0.000002894 4 6 0.000097099 0.000083949 -0.000149908 5 1 -0.000019902 0.000025104 0.000006850 6 6 -0.000059079 -0.000023271 -0.000003293 7 1 -0.000091651 0.000005361 -0.000020222 8 1 0.000080201 -0.000000765 0.000057663 9 6 0.000024273 -0.000006664 0.000081348 10 1 -0.000023071 -0.000044804 -0.000028618 11 1 0.000024379 0.000028909 -0.000014151 12 6 -0.000090225 0.000040050 0.000097692 13 1 0.000002952 -0.000001360 0.000003138 14 6 0.000096920 -0.000041354 -0.000059447 15 1 -0.000007626 -0.000023408 0.000009254 16 1 0.000001119 0.000003156 -0.000019457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149908 RMS 0.000049476 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 0.000128336 RMS 0.000034267 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 5 6 7 8 DE= -2.24D-06 DEPred=-2.77D-06 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 4.0363D+00 8.8092D-02 Trust test= 8.09D-01 RLast= 2.94D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00217 0.00323 0.01305 0.01670 Eigenvalues --- 0.02672 0.02679 0.02832 0.03796 0.03958 Eigenvalues --- 0.04330 0.05109 0.05328 0.08958 0.09661 Eigenvalues --- 0.13032 0.14075 0.15139 0.15994 0.16002 Eigenvalues --- 0.16007 0.16244 0.16401 0.20774 0.21994 Eigenvalues --- 0.22229 0.25335 0.27697 0.28424 0.33119 Eigenvalues --- 0.36535 0.37188 0.37227 0.37228 0.37230 Eigenvalues --- 0.37230 0.37235 0.37316 0.37374 0.38250 Eigenvalues --- 0.54286 0.60075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.76301223D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83039 0.15815 0.00948 0.00126 0.00072 Iteration 1 RMS(Cart)= 0.00068177 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03072 0.00000 0.00001 -0.00001 0.00000 2.03072 R2 2.02839 -0.00001 0.00000 -0.00002 -0.00002 2.02837 R3 2.48689 0.00006 0.00005 0.00001 0.00006 2.48695 R4 2.03506 0.00003 0.00003 0.00002 0.00005 2.03512 R5 2.85313 0.00000 0.00003 -0.00008 -0.00004 2.85309 R6 2.05211 -0.00004 0.00001 -0.00010 -0.00009 2.05203 R7 2.04814 0.00002 0.00003 0.00002 0.00004 2.04818 R8 2.91703 0.00004 -0.00022 0.00041 0.00020 2.91722 R9 2.05559 -0.00004 0.00003 -0.00012 -0.00009 2.05550 R10 2.05341 -0.00003 0.00004 -0.00012 -0.00008 2.05333 R11 2.85939 0.00002 0.00002 -0.00002 0.00001 2.85939 R12 2.03493 0.00000 -0.00003 0.00006 0.00002 2.03495 R13 2.48754 0.00013 0.00006 0.00011 0.00017 2.48771 R14 2.02700 0.00001 0.00000 0.00002 0.00002 2.02702 R15 2.02848 -0.00001 0.00000 -0.00002 -0.00002 2.02847 A1 2.03036 -0.00001 0.00000 -0.00009 -0.00010 2.03026 A2 2.12609 0.00001 0.00003 0.00005 0.00008 2.12617 A3 2.12674 0.00000 -0.00003 0.00004 0.00001 2.12675 A4 2.08909 0.00001 -0.00014 0.00019 0.00005 2.08914 A5 2.17763 -0.00003 -0.00002 -0.00006 -0.00008 2.17755 A6 2.01637 0.00003 0.00016 -0.00014 0.00002 2.01639 A7 1.91151 -0.00010 -0.00029 -0.00038 -0.00067 1.91084 A8 1.91709 0.00007 0.00031 0.00028 0.00059 1.91768 A9 1.93475 0.00007 0.00007 0.00024 0.00031 1.93506 A10 1.88362 0.00002 -0.00009 0.00012 0.00002 1.88364 A11 1.90255 0.00004 0.00007 0.00004 0.00010 1.90265 A12 1.91353 -0.00009 -0.00006 -0.00030 -0.00037 1.91317 A13 1.90372 -0.00004 -0.00009 -0.00024 -0.00033 1.90339 A14 1.89532 0.00003 0.00017 0.00000 0.00017 1.89549 A15 2.00978 -0.00001 0.00006 -0.00008 -0.00002 2.00975 A16 1.85753 0.00000 -0.00013 0.00004 -0.00009 1.85745 A17 1.89278 0.00004 -0.00005 0.00029 0.00024 1.89302 A18 1.89884 -0.00001 0.00002 0.00000 0.00002 1.89886 A19 1.99497 0.00002 0.00006 0.00000 0.00006 1.99503 A20 2.21342 -0.00003 0.00001 -0.00014 -0.00014 2.21328 A21 2.07479 0.00001 -0.00007 0.00015 0.00008 2.07487 A22 2.14361 -0.00001 0.00005 -0.00009 -0.00004 2.14356 A23 2.11516 0.00002 -0.00001 0.00013 0.00012 2.11528 A24 2.02441 -0.00001 -0.00004 -0.00004 -0.00007 2.02434 D1 -3.14118 -0.00002 -0.00030 0.00035 0.00005 -3.14114 D2 -0.01526 -0.00004 -0.00065 -0.00042 -0.00107 -0.01633 D3 0.00245 0.00001 0.00001 0.00069 0.00070 0.00315 D4 3.12837 -0.00001 -0.00034 -0.00008 -0.00042 3.12795 D5 2.18541 0.00000 0.00073 -0.00078 -0.00005 2.18536 D6 0.11959 0.00000 0.00083 -0.00086 -0.00003 0.11956 D7 -1.99778 0.00003 0.00066 -0.00082 -0.00017 -1.99795 D8 -0.97127 -0.00002 0.00039 -0.00151 -0.00113 -0.97240 D9 -3.03709 -0.00002 0.00049 -0.00160 -0.00111 -3.03819 D10 1.12873 0.00001 0.00032 -0.00156 -0.00124 1.12748 D11 -0.98079 0.00005 0.00077 -0.00084 -0.00007 -0.98087 D12 1.03679 0.00003 0.00066 -0.00092 -0.00026 1.03653 D13 -3.11287 0.00004 0.00086 -0.00098 -0.00012 -3.11298 D14 1.12453 -0.00001 0.00049 -0.00114 -0.00065 1.12388 D15 -3.14108 -0.00002 0.00038 -0.00122 -0.00084 3.14127 D16 -1.00755 -0.00002 0.00058 -0.00127 -0.00069 -1.00824 D17 -3.10025 -0.00002 0.00037 -0.00115 -0.00077 -3.10103 D18 -1.08267 -0.00003 0.00027 -0.00123 -0.00096 -1.08363 D19 1.05086 -0.00003 0.00047 -0.00128 -0.00081 1.05004 D20 3.14008 -0.00003 -0.00179 0.00096 -0.00083 3.13926 D21 -0.00397 -0.00002 -0.00190 0.00174 -0.00017 -0.00414 D22 1.00214 0.00001 -0.00168 0.00111 -0.00057 1.00157 D23 -2.14192 0.00002 -0.00179 0.00189 0.00010 -2.14182 D24 -1.01146 0.00000 -0.00151 0.00091 -0.00060 -1.01206 D25 2.12767 0.00001 -0.00162 0.00168 0.00006 2.12773 D26 0.00169 -0.00003 -0.00004 -0.00091 -0.00095 0.00074 D27 -3.13974 -0.00002 0.00008 -0.00081 -0.00074 -3.14047 D28 3.14072 -0.00002 -0.00015 -0.00010 -0.00026 3.14046 D29 -0.00071 -0.00001 -0.00004 -0.00001 -0.00005 -0.00076 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002300 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-2.507556D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.822122 2.909927 0.512649 2 1 0 -4.658679 1.882313 0.781137 3 1 0 -5.818237 3.169898 0.208859 4 6 0 -3.853308 3.799784 0.551448 5 1 0 -4.055399 4.820937 0.275405 6 6 0 -2.435780 3.510829 0.983398 7 1 0 -1.748756 3.819514 0.201183 8 1 0 -2.307730 2.445827 1.138660 9 6 0 -2.091522 4.269148 2.283217 10 1 0 -2.262551 5.332358 2.130011 11 1 0 -2.782706 3.955714 3.060822 12 6 0 -0.676159 4.078664 2.783232 13 1 0 -0.450088 4.615254 3.689084 14 6 0 0.263593 3.341680 2.229393 15 1 0 0.107178 2.780802 1.328539 16 1 0 1.242412 3.269938 2.664126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074611 0.000000 3 H 1.073367 1.824815 0.000000 4 C 1.316036 2.092384 2.091666 0.000000 5 H 2.072705 3.042239 2.416186 1.076937 0.000000 6 C 2.505457 2.763015 3.486712 1.509789 2.200182 7 H 3.220239 3.543549 4.121011 2.133592 2.515742 8 H 2.632384 2.443835 3.703034 2.137014 3.072572 9 C 3.526836 3.813597 4.404511 2.514601 2.862271 10 H 3.877555 4.411768 4.583662 2.714987 2.629719 11 H 3.427254 3.607663 4.238590 2.732666 3.182280 12 C 4.869343 4.969186 5.821874 3.892674 4.273105 13 H 5.666794 5.799772 6.558814 4.700177 4.969283 14 C 5.384990 5.334413 6.410984 4.469255 4.965880 15 H 4.998035 4.880607 6.042815 4.162649 4.753766 16 H 6.444923 6.347757 7.476035 5.541706 6.014847 6 7 8 9 10 6 C 0.000000 7 H 1.085885 0.000000 8 H 1.083850 1.754517 0.000000 9 C 1.543727 2.157435 2.163621 0.000000 10 H 2.159328 2.504608 3.052356 1.087721 0.000000 11 H 2.152666 3.043868 2.489993 1.086575 1.741297 12 C 2.580330 2.807952 2.834219 1.513126 2.124873 13 H 3.533195 3.805941 3.829087 2.188734 2.495991 14 C 2.977873 2.896810 2.933250 2.531731 3.217776 15 H 2.668088 2.407145 2.445413 2.821501 3.573292 16 H 4.051169 3.913465 3.950913 3.501232 4.101661 11 12 13 14 15 11 H 0.000000 12 C 2.128312 0.000000 13 H 2.504159 1.076849 0.000000 14 C 3.216869 1.316441 2.064468 0.000000 15 H 3.568284 2.100999 3.041041 1.072655 0.000000 16 H 4.102344 2.085459 2.392690 1.073418 1.819836 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 -2.812957 0.257055 -0.396560 2 1 0 -2.655752 0.948376 -1.204119 3 1 0 -3.812504 -0.115217 -0.276410 4 6 0 -1.834183 -0.110393 0.402773 5 1 0 -2.030048 -0.805876 1.201356 6 6 0 -0.403775 0.357859 0.283880 7 1 0 -0.083825 0.788005 1.228207 8 1 0 -0.330003 1.127784 -0.475400 9 6 0 0.531211 -0.816515 -0.076312 10 1 0 0.419401 -1.600927 0.668896 11 1 0 0.205089 -1.241933 -1.021463 12 6 0 1.998296 -0.461445 -0.181844 13 1 0 2.638236 -1.290796 -0.431360 14 6 0 2.537153 0.726411 -0.003942 15 1 0 1.959639 1.595380 0.244975 16 1 0 3.595308 0.877367 -0.102657 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5475658 1.5419846 1.4521923 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3697058662 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadieneanti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000261 0.000011 -0.000024 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690970552 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 -0.000010870 -0.000012573 -0.000013647 2 1 0.000002817 0.000002071 -0.000000789 3 1 -0.000001542 0.000001985 -0.000000884 4 6 0.000009652 0.000029584 0.000045692 5 1 -0.000004955 -0.000004222 -0.000018518 6 6 0.000000239 -0.000022856 -0.000007397 7 1 0.000002711 0.000004278 0.000000346 8 1 0.000008256 0.000005637 0.000006061 9 6 -0.000022238 -0.000022752 0.000008514 10 1 0.000010227 0.000001319 -0.000001800 11 1 -0.000005929 -0.000000745 -0.000007608 12 6 0.000011242 0.000036811 -0.000008740 13 1 0.000002746 -0.000013862 -0.000005350 14 6 0.000004182 -0.000007452 -0.000003577 15 1 -0.000001452 0.000005555 0.000002559 16 1 -0.000005088 -0.000002779 0.000005136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045692 RMS 0.000012847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013273 RMS 0.000005889 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 5 6 7 8 9 DE= -2.25D-07 DEPred=-2.51D-07 R= 8.96D-01 Trust test= 8.96D-01 RLast= 3.76D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00213 0.00327 0.01437 0.01750 Eigenvalues --- 0.02669 0.02726 0.02896 0.03804 0.03988 Eigenvalues --- 0.04218 0.05102 0.05329 0.08892 0.09611 Eigenvalues --- 0.12806 0.14208 0.15025 0.15999 0.16000 Eigenvalues --- 0.16015 0.16207 0.16375 0.20737 0.21977 Eigenvalues --- 0.22311 0.25216 0.27818 0.28669 0.33187 Eigenvalues --- 0.36466 0.37154 0.37226 0.37230 0.37230 Eigenvalues --- 0.37234 0.37260 0.37326 0.37341 0.38314 Eigenvalues --- 0.54464 0.59312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.21487692D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85170 0.11965 0.02793 0.00113 -0.00041 Iteration 1 RMS(Cart)= 0.00023596 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R2 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R3 2.48695 0.00001 0.00000 0.00001 0.00001 2.48696 R4 2.03512 0.00000 0.00000 0.00001 0.00001 2.03512 R5 2.85309 0.00000 0.00002 -0.00001 0.00001 2.85310 R6 2.05203 0.00000 0.00001 -0.00001 0.00000 2.05202 R7 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R8 2.91722 -0.00001 -0.00006 0.00005 -0.00002 2.91721 R9 2.05550 0.00000 0.00002 -0.00002 0.00000 2.05549 R10 2.05333 0.00000 0.00002 -0.00003 -0.00001 2.05332 R11 2.85939 0.00001 0.00001 0.00001 0.00002 2.85941 R12 2.03495 -0.00001 -0.00001 -0.00001 -0.00002 2.03493 R13 2.48771 0.00000 -0.00001 0.00002 0.00000 2.48771 R14 2.02702 0.00000 -0.00001 -0.00001 -0.00001 2.02701 R15 2.02847 0.00000 0.00000 -0.00001 -0.00001 2.02846 A1 2.03026 0.00000 0.00002 -0.00001 0.00002 2.03028 A2 2.12617 0.00000 -0.00001 0.00000 -0.00001 2.12616 A3 2.12675 0.00000 -0.00001 0.00001 0.00000 2.12675 A4 2.08914 -0.00001 -0.00003 -0.00001 -0.00004 2.08910 A5 2.17755 0.00000 0.00000 -0.00001 -0.00001 2.17754 A6 2.01639 0.00001 0.00003 0.00003 0.00006 2.01645 A7 1.91084 0.00000 0.00005 -0.00012 -0.00007 1.91077 A8 1.91768 0.00001 -0.00003 0.00019 0.00016 1.91784 A9 1.93506 -0.00001 -0.00005 0.00002 -0.00003 1.93503 A10 1.88364 0.00000 -0.00001 0.00004 0.00003 1.88367 A11 1.90265 0.00000 0.00000 -0.00003 -0.00003 1.90262 A12 1.91317 0.00000 0.00004 -0.00011 -0.00006 1.91310 A13 1.90339 0.00001 0.00003 -0.00007 -0.00003 1.90336 A14 1.89549 -0.00001 0.00000 -0.00001 0.00000 1.89549 A15 2.00975 -0.00001 0.00002 -0.00004 -0.00002 2.00973 A16 1.85745 0.00000 0.00000 0.00004 0.00004 1.85749 A17 1.89302 -0.00001 -0.00005 -0.00003 -0.00008 1.89294 A18 1.89886 0.00001 0.00000 0.00010 0.00010 1.89896 A19 1.99503 0.00001 0.00000 0.00005 0.00005 1.99508 A20 2.21328 0.00000 0.00002 -0.00004 -0.00002 2.21326 A21 2.07487 -0.00001 -0.00003 0.00000 -0.00003 2.07484 A22 2.14356 0.00000 0.00001 -0.00003 -0.00001 2.14355 A23 2.11528 0.00000 -0.00003 0.00001 -0.00001 2.11527 A24 2.02434 0.00000 0.00001 0.00001 0.00003 2.02437 D1 -3.14114 -0.00001 -0.00007 -0.00038 -0.00045 -3.14159 D2 -0.01633 0.00001 0.00002 0.00026 0.00028 -0.01605 D3 0.00315 -0.00001 -0.00011 -0.00025 -0.00035 0.00280 D4 3.12795 0.00001 -0.00002 0.00040 0.00038 3.12833 D5 2.18536 0.00000 0.00023 -0.00051 -0.00028 2.18507 D6 0.11956 -0.00001 0.00023 -0.00060 -0.00037 0.11919 D7 -1.99795 -0.00001 0.00023 -0.00061 -0.00038 -1.99833 D8 -0.97240 0.00001 0.00031 0.00011 0.00042 -0.97198 D9 -3.03819 0.00000 0.00031 0.00002 0.00033 -3.03786 D10 1.12748 0.00001 0.00031 0.00001 0.00032 1.12781 D11 -0.98087 0.00000 0.00012 -0.00001 0.00011 -0.98076 D12 1.03653 0.00000 0.00013 0.00000 0.00014 1.03666 D13 -3.11298 0.00001 0.00015 0.00010 0.00025 -3.11273 D14 1.12388 0.00000 0.00015 -0.00016 -0.00001 1.12386 D15 3.14127 0.00000 0.00017 -0.00015 0.00002 3.14129 D16 -1.00824 0.00001 0.00018 -0.00005 0.00013 -1.00811 D17 -3.10103 -0.00001 0.00016 -0.00019 -0.00003 -3.10106 D18 -1.08363 0.00000 0.00018 -0.00018 0.00000 -1.08364 D19 1.05004 0.00000 0.00019 -0.00008 0.00011 1.05015 D20 3.13926 0.00000 -0.00014 0.00051 0.00037 3.13963 D21 -0.00414 0.00000 -0.00025 0.00034 0.00008 -0.00406 D22 1.00157 0.00001 -0.00015 0.00064 0.00049 1.00206 D23 -2.14182 0.00000 -0.00027 0.00047 0.00020 -2.14162 D24 -1.01206 0.00000 -0.00013 0.00056 0.00043 -1.01164 D25 2.12773 0.00000 -0.00024 0.00038 0.00014 2.12786 D26 0.00074 0.00001 0.00012 0.00008 0.00020 0.00095 D27 -3.14047 0.00001 0.00012 0.00013 0.00025 -3.14023 D28 3.14046 0.00000 0.00001 -0.00010 -0.00010 3.14036 D29 -0.00076 0.00000 0.00000 -0.00005 -0.00005 -0.00081 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000803 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-2.147638D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.316 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0859 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0839 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5437 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0866 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5131 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0727 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3255 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8206 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8538 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6988 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7642 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5306 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.4829 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.8748 -DE/DX = 0.0 ! ! A9 A(4,6,9) 110.8706 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9249 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0141 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6163 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0562 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6037 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.1505 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.4238 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.4618 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.7968 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.3068 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.8117 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8814 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.8172 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1966 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9862 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9738 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.9358 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1805 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2185 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 125.2118 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 6.8504 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.4738 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -55.7143 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -174.0757 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.6001 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -56.1995 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 59.3886 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -178.3607 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 64.3934 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.9814 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.7678 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -177.6757 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -62.0876 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 60.1631 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 179.8661 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -0.2372 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 57.3858 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.7175 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.987 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 121.9098 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.0425 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.9359 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9351 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0434 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.822122 2.909927 0.512649 2 1 0 -4.658679 1.882313 0.781137 3 1 0 -5.818237 3.169898 0.208859 4 6 0 -3.853308 3.799784 0.551448 5 1 0 -4.055399 4.820937 0.275405 6 6 0 -2.435780 3.510829 0.983398 7 1 0 -1.748756 3.819514 0.201183 8 1 0 -2.307730 2.445827 1.138660 9 6 0 -2.091522 4.269148 2.283217 10 1 0 -2.262551 5.332358 2.130011 11 1 0 -2.782706 3.955714 3.060822 12 6 0 -0.676159 4.078664 2.783232 13 1 0 -0.450088 4.615254 3.689084 14 6 0 0.263593 3.341680 2.229393 15 1 0 0.107178 2.780802 1.328539 16 1 0 1.242412 3.269938 2.664126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074611 0.000000 3 H 1.073367 1.824815 0.000000 4 C 1.316036 2.092384 2.091666 0.000000 5 H 2.072705 3.042239 2.416186 1.076937 0.000000 6 C 2.505457 2.763015 3.486712 1.509789 2.200182 7 H 3.220239 3.543549 4.121011 2.133592 2.515742 8 H 2.632384 2.443835 3.703034 2.137014 3.072572 9 C 3.526836 3.813597 4.404511 2.514601 2.862271 10 H 3.877555 4.411768 4.583662 2.714987 2.629719 11 H 3.427254 3.607663 4.238590 2.732666 3.182280 12 C 4.869343 4.969186 5.821874 3.892674 4.273105 13 H 5.666794 5.799772 6.558814 4.700177 4.969283 14 C 5.384990 5.334413 6.410984 4.469255 4.965880 15 H 4.998035 4.880607 6.042815 4.162649 4.753766 16 H 6.444923 6.347757 7.476035 5.541706 6.014847 6 7 8 9 10 6 C 0.000000 7 H 1.085885 0.000000 8 H 1.083850 1.754517 0.000000 9 C 1.543727 2.157435 2.163621 0.000000 10 H 2.159328 2.504608 3.052356 1.087721 0.000000 11 H 2.152666 3.043868 2.489993 1.086575 1.741297 12 C 2.580330 2.807952 2.834219 1.513126 2.124873 13 H 3.533195 3.805941 3.829087 2.188734 2.495991 14 C 2.977873 2.896810 2.933250 2.531731 3.217776 15 H 2.668088 2.407145 2.445413 2.821501 3.573292 16 H 4.051169 3.913465 3.950913 3.501232 4.101661 11 12 13 14 15 11 H 0.000000 12 C 2.128312 0.000000 13 H 2.504159 1.076849 0.000000 14 C 3.216869 1.316441 2.064468 0.000000 15 H 3.568284 2.100999 3.041041 1.072655 0.000000 16 H 4.102344 2.085459 2.392690 1.073418 1.819836 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 -2.812957 0.257055 -0.396560 2 1 0 -2.655752 0.948376 -1.204119 3 1 0 -3.812504 -0.115217 -0.276410 4 6 0 -1.834183 -0.110393 0.402773 5 1 0 -2.030048 -0.805876 1.201356 6 6 0 -0.403775 0.357859 0.283880 7 1 0 -0.083825 0.788005 1.228207 8 1 0 -0.330003 1.127784 -0.475400 9 6 0 0.531211 -0.816515 -0.076312 10 1 0 0.419401 -1.600927 0.668896 11 1 0 0.205089 -1.241933 -1.021463 12 6 0 1.998296 -0.461445 -0.181844 13 1 0 2.638236 -1.290796 -0.431360 14 6 0 2.537153 0.726411 -0.003942 15 1 0 1.959639 1.595380 0.244975 16 1 0 3.595308 0.877367 -0.102657 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5475658 1.5419846 1.4521923 ********************************************************************** 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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05219 -0.97380 -0.87780 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65814 -0.64114 -0.60016 Alpha occ. eigenvalues -- -0.59727 -0.56298 -0.50648 -0.50330 -0.48488 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29554 0.30169 Alpha virt. eigenvalues -- 0.31643 0.33335 0.34887 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42083 0.51827 0.52920 Alpha virt. eigenvalues -- 0.60226 0.61154 0.87161 0.89735 0.92706 Alpha virt. eigenvalues -- 0.96653 0.97535 0.99315 1.03592 1.07127 Alpha virt. eigenvalues -- 1.07812 1.09913 1.11735 1.12617 1.13440 Alpha virt. eigenvalues -- 1.17591 1.20395 1.29479 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39251 1.39777 1.40965 1.43595 Alpha virt. eigenvalues -- 1.44924 1.49757 1.62174 1.63103 1.67518 Alpha virt. eigenvalues -- 1.73414 1.76179 1.99737 2.08582 2.22874 Alpha virt. eigenvalues -- 2.62213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195995 0.399759 0.395944 0.545344 -0.041038 -0.080892 2 H 0.399759 0.468384 -0.021592 -0.054688 0.002308 -0.001942 3 H 0.395944 -0.021592 0.466397 -0.051232 -0.002104 0.002644 4 C 0.545344 -0.054688 -0.051232 5.262781 0.398013 0.281990 5 H -0.041038 0.002308 -0.002104 0.398013 0.459693 -0.040229 6 C -0.080892 -0.001942 0.002644 0.281990 -0.040229 5.442561 7 H 0.001046 0.000060 -0.000061 -0.046788 -0.000628 0.385752 8 H 0.001749 0.002216 0.000056 -0.048453 0.002180 0.391869 9 C 0.000863 0.000070 -0.000070 -0.087229 -0.000211 0.243094 10 H 0.000221 0.000004 0.000000 -0.000283 0.001522 -0.044979 11 H 0.000937 0.000070 -0.000011 0.000279 0.000202 -0.043917 12 C -0.000027 -0.000002 0.000001 0.003910 -0.000039 -0.065702 13 H 0.000000 0.000000 0.000000 -0.000037 0.000000 0.002252 14 C 0.000000 0.000000 0.000000 -0.000019 0.000000 -0.004998 15 H -0.000001 0.000000 0.000000 0.000034 0.000000 0.000925 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C 0.001046 0.001749 0.000863 0.000221 0.000937 -0.000027 2 H 0.000060 0.002216 0.000070 0.000004 0.000070 -0.000002 3 H -0.000061 0.000056 -0.000070 0.000000 -0.000011 0.000001 4 C -0.046788 -0.048453 -0.087229 -0.000283 0.000279 0.003910 5 H -0.000628 0.002180 -0.000211 0.001522 0.000202 -0.000039 6 C 0.385752 0.391869 0.243094 -0.044979 -0.043917 -0.065702 7 H 0.505919 -0.024290 -0.049082 -0.001964 0.003377 0.000401 8 H -0.024290 0.493012 -0.042655 0.003086 -0.002019 -0.000167 9 C -0.049082 -0.042655 5.454853 0.384063 0.381405 0.270208 10 H -0.001964 0.003086 0.384063 0.515695 -0.027958 -0.048981 11 H 0.003377 -0.002019 0.381405 -0.027958 0.503681 -0.046854 12 C 0.000401 -0.000167 0.270208 -0.048981 -0.046854 5.243209 13 H -0.000012 -0.000008 -0.041560 -0.000781 -0.000702 0.403689 14 C 0.000796 0.000923 -0.070857 0.001087 0.000889 0.546106 15 H 0.000506 0.000387 -0.002890 0.000055 0.000057 -0.051095 16 H -0.000017 -0.000016 0.002538 -0.000052 -0.000050 -0.051175 13 14 15 16 1 C 0.000000 0.000000 -0.000001 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000037 -0.000019 0.000034 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002252 -0.004998 0.000925 0.000052 7 H -0.000012 0.000796 0.000506 -0.000017 8 H -0.000008 0.000923 0.000387 -0.000016 9 C -0.041560 -0.070857 -0.002890 0.002538 10 H -0.000781 0.001087 0.000055 -0.000052 11 H -0.000702 0.000889 0.000057 -0.000050 12 C 0.403689 0.546106 -0.051095 -0.051175 13 H 0.461665 -0.044303 0.002226 -0.002687 14 C -0.044303 5.208893 0.398957 0.397238 15 H 0.002226 0.398957 0.464372 -0.022205 16 H -0.002687 0.397238 -0.022205 0.465276 Mulliken charges: 1 1 C -0.419901 2 H 0.205355 3 H 0.210029 4 C -0.203621 5 H 0.220330 6 C -0.468481 7 H 0.224985 8 H 0.222129 9 C -0.442539 10 H 0.219264 11 H 0.230613 12 C -0.203481 13 H 0.220258 14 C -0.434712 15 H 0.208674 16 H 0.211098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004517 4 C 0.016709 6 C -0.021367 9 C 0.007338 12 C 0.016777 14 C -0.014940 Electronic spatial extent (au): = 850.9930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0282 Y= -0.2912 Z= 0.0434 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4141 YY= -38.1399 ZZ= -40.2057 XY= 0.2810 XZ= -0.0025 YZ= -0.8478 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5058 YY= 0.7800 ZZ= -1.2858 XY= 0.2810 XZ= -0.0025 YZ= -0.8478 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5993 YYY= -0.0929 ZZZ= 0.7312 XYY= 4.5059 XXY= -2.5093 XXZ= -3.7594 XZZ= -4.2686 YZZ= -0.6310 YYZ= -0.0362 XYZ= 5.0308 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.9834 YYYY= -142.4328 ZZZZ= -81.5581 XXXY= 13.2961 XXXZ= 0.6697 YYYX= 0.3553 YYYZ= -1.4746 ZZZX= 1.0853 ZZZY= -1.7992 XXYY= -182.6011 XXZZ= -185.1262 YYZZ= -35.7247 XXYZ= -5.6813 YYXZ= 0.7695 ZZXY= -1.9129 N-N= 2.153697058662D+02 E-N=-9.689067920602D+02 KE= 2.312797384795D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FOpt|RHF|3-21G|C6H10|TC1411|28-Oct-20 13|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-4. 8221219756,2.9099274933,0.5126492677|H,-4.6586788596,1.8823133897,0.78 11365952|H,-5.8182365988,3.169897722,0.2088589319|C,-3.853308426,3.799 7840316,0.5514478261|H,-4.0553989978,4.8209366574,0.2754050146|C,-2.43 57795195,3.5108289565,0.9833976479|H,-1.7487561682,3.8195141984,0.2011 834228|H,-2.3077302867,2.4458272551,1.138660157|C,-2.0915218609,4.2691 484003,2.2832173635|H,-2.262551328,5.3323579028,2.1300114959|H,-2.7827 058474,3.9557140576,3.0608217869|C,-0.6761591543,4.0786640993,2.783231 742|H,-0.4500877271,4.6152535263,3.6890838764|C,0.2635931238,3.3416799 152,2.2293930404|H,0.1071782794,2.7808022493,1.3285385025|H,1.24241163 68,3.2699380852,2.664126429||Version=EM64W-G09RevD.01|State=1-A|HF=-23 1.6909706|RMSD=3.135e-009|RMSF=1.285e-005|Dipole=-0.0247095,0.099318,0 .0553372|Quadrupole=0.3186468,0.5313462,-0.8499931,-0.4277058,0.392891 4,0.496232|PG=C01 [X(C6H10)]||@ HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 28 20:21:08 2013.