Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4492. 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 18-Jan-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_anti.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6823 1.0323 -1.30369 H 1.26308 0.31744 -0.75911 C 1.25977 2.17258 -1.7541 H 0.67899 2.88744 -2.29867 H 2.2965 2.35802 -1.56515 C -0.80982 0.76541 -1.57564 H -0.97645 -0.28919 -1.64608 H -1.39557 1.16636 -0.775 C -1.21905 1.43926 -2.89853 H -1.05241 2.49386 -2.82809 H -0.63329 1.03831 -3.69917 C -2.71116 1.17237 -3.17048 H -3.16711 0.27206 -2.81486 C -3.44675 2.07777 -3.86021 H -2.9908 2.97808 -4.21583 H -4.48348 1.89233 -4.04916 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) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 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(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 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(2,1,3,4) 179.9999 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0002 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -0.0001 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -179.9998 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 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 0.682300 1.032304 -1.303688 2 1 0 1.263084 0.317441 -0.759114 3 6 0 1.259774 2.172577 -1.754097 4 1 0 0.678991 2.887439 -2.298673 5 1 0 2.296505 2.358017 -1.565146 6 6 0 -0.809815 0.765407 -1.575640 7 1 0 -0.976453 -0.289188 -1.646080 8 1 0 -1.395571 1.166362 -0.774999 9 6 0 -1.219047 1.439264 -2.898533 10 1 0 -1.052409 2.493859 -2.828092 11 1 0 -0.633291 1.038309 -3.699174 12 6 0 -2.711162 1.172367 -3.170484 13 1 0 -3.167108 0.272063 -2.814863 14 6 0 -3.446750 2.077771 -3.860211 15 1 0 -2.990804 2.978075 -4.215831 16 1 0 -4.483479 1.892330 -4.049163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 3.052261 1.070000 0.000000 5 H 2.105120 2.425200 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 2.691159 3.490808 7 H 2.148263 2.483995 3.327561 3.641061 4.210284 8 H 2.148263 2.790944 3.003658 3.096368 3.959267 9 C 2.514809 3.463607 2.827019 2.461623 3.870546 10 H 2.732978 3.791962 2.569607 1.852819 3.581719 11 H 2.732978 3.572092 2.941697 2.665101 3.857383 12 C 3.875582 4.726546 4.333003 3.898033 5.390696 13 H 4.204707 4.884134 4.932997 4.679649 5.980306 14 C 4.967682 5.907461 5.157138 4.485053 6.191190 15 H 5.075263 6.092900 4.977588 4.141389 5.946952 16 H 5.912914 6.806445 6.191190 5.541260 7.235702 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.545589 2.845902 2.272510 3.067328 14 C 3.727598 4.075197 3.815302 2.509019 2.640315 15 H 4.077159 4.619116 4.203142 2.691159 2.432624 16 H 4.569911 4.778395 4.558767 3.490808 3.691218 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 -2.068387 -0.395883 0.005631 2 1 0 -2.865484 -1.083712 0.196492 3 6 0 -2.323172 0.933132 -0.067650 4 1 0 -1.526075 1.620961 -0.258510 5 1 0 -3.321436 1.294629 0.065355 6 6 0 -0.631633 -0.916169 -0.185793 7 1 0 -0.498164 -1.812576 0.383013 8 1 0 -0.462157 -1.122656 -1.221911 9 6 0 0.369104 0.150889 0.295363 10 1 0 0.235635 1.047296 -0.273442 11 1 0 0.199627 0.357376 1.331481 12 6 0 1.805857 -0.369396 0.103939 13 1 0 2.007024 -1.418722 0.161798 14 6 0 2.815414 0.501767 -0.137795 15 1 0 2.614248 1.551093 -0.195655 16 1 0 3.813678 0.140270 -0.270798 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3617414 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 215.3561406964 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.676245358 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 5.278377 0.402341 0.533238 -0.054195 -0.048936 0.275070 2 H 0.402341 0.442808 -0.039961 0.001874 -0.001482 -0.031009 3 C 0.533238 -0.039961 5.243623 0.399570 0.394601 -0.084850 4 H -0.054195 0.001874 0.399570 0.461821 -0.018608 -0.001725 5 H -0.048936 -0.001482 0.394601 -0.018608 0.459017 0.002516 6 C 0.275070 -0.031009 -0.084850 -0.001725 0.002516 5.450774 7 H -0.045000 -0.001683 0.002799 0.000043 -0.000041 0.387801 8 H -0.042273 0.000663 -0.000711 0.000158 -0.000065 0.382919 9 C -0.076445 0.002041 -0.015879 -0.001484 0.000206 0.245633 10 H -0.002129 -0.000009 -0.002806 0.002135 0.000034 -0.043397 11 H 0.000536 0.000006 0.001930 -0.000320 -0.000050 -0.047112 12 C 0.004778 -0.000029 0.000239 0.000127 -0.000001 -0.080681 13 H 0.000019 -0.000001 -0.000005 -0.000002 0.000000 -0.002372 14 C -0.000078 0.000000 -0.000002 -0.000015 0.000000 0.003020 15 H 0.000000 0.000000 -0.000002 -0.000001 0.000000 0.000019 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 7 8 9 10 11 12 1 C -0.045000 -0.042273 -0.076445 -0.002129 0.000536 0.004778 2 H -0.001683 0.000663 0.002041 -0.000009 0.000006 -0.000029 3 C 0.002799 -0.000711 -0.015879 -0.002806 0.001930 0.000239 4 H 0.000043 0.000158 -0.001484 0.002135 -0.000320 0.000127 5 H -0.000041 -0.000065 0.000206 0.000034 -0.000050 -0.000001 6 C 0.387801 0.382919 0.245633 -0.043397 -0.047112 -0.080681 7 H 0.505426 -0.024714 -0.043204 0.003123 -0.001900 -0.002211 8 H -0.024714 0.487066 -0.045344 -0.001703 0.003203 0.001235 9 C -0.043204 -0.045344 5.455602 0.391769 0.383802 0.272978 10 H 0.003123 -0.001703 0.391769 0.489771 -0.022736 -0.047217 11 H -0.001900 0.003203 0.383802 -0.022736 0.485281 -0.043892 12 C -0.002211 0.001235 0.272978 -0.047217 -0.043892 5.282018 13 H 0.001590 0.000510 -0.032511 0.001719 0.001033 0.398150 14 C 0.000077 0.000115 -0.085174 0.000597 -0.001390 0.540816 15 H 0.000001 0.000008 -0.001527 0.001609 0.000269 -0.054140 16 H 0.000000 -0.000003 0.002684 0.000054 -0.000057 -0.051050 13 14 15 16 1 C 0.000019 -0.000078 0.000000 0.000000 2 H -0.000001 0.000000 0.000000 0.000000 3 C -0.000005 -0.000002 -0.000002 0.000000 4 H -0.000002 -0.000015 -0.000001 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.002372 0.003020 0.000019 -0.000074 7 H 0.001590 0.000077 0.000001 0.000000 8 H 0.000510 0.000115 0.000008 -0.000003 9 C -0.032511 -0.085174 -0.001527 0.002684 10 H 0.001719 0.000597 0.001609 0.000054 11 H 0.001033 -0.001390 0.000269 -0.000057 12 C 0.398150 0.540816 -0.054140 -0.051050 13 H 0.447660 -0.038837 0.001989 -0.001299 14 C -0.038837 5.213097 0.400207 0.393539 15 H 0.001989 0.400207 0.464062 -0.019014 16 H -0.001299 0.393539 -0.019014 0.465518 Mulliken charges: 1 1 C -0.225304 2 H 0.224441 3 C -0.431784 4 H 0.210621 5 H 0.212809 6 C -0.456533 7 H 0.217894 8 H 0.238935 9 C -0.453147 10 H 0.229185 11 H 0.241396 12 C -0.221119 13 H 0.222356 14 C -0.425973 15 H 0.206520 16 H 0.209702 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000862 3 C -0.008354 6 C 0.000296 9 C 0.017435 12 C 0.001237 14 C -0.009752 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= 0.2078 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= -19.2150 YYYX= 0.7908 YYYZ= -3.7662 ZZZX= -0.0727 ZZZY= 1.2597 XXYY= -170.5602 XXZZ= -188.1967 YYZZ= -41.2484 XXYZ= -2.4308 YYXZ= -1.0021 ZZXY= 1.3280 N-N= 2.153561406964D+02 E-N=-9.687875173902D+02 KE= 2.311442893053D+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 0.005289702 0.045335718 -0.020316742 2 1 -0.000892146 -0.002834047 0.002315570 3 6 -0.013602813 -0.045523749 0.021340382 4 1 0.009405499 0.003703614 0.001251578 5 1 0.001381686 0.004618225 -0.001534494 6 6 0.029926448 0.007419270 -0.007534491 7 1 -0.003201315 -0.009800626 0.000995489 8 1 -0.007019775 0.001255767 0.008798306 9 6 -0.032054797 -0.020158554 0.011211227 10 1 -0.004022765 0.005433648 -0.003881388 11 1 0.007136274 -0.003072306 -0.006599755 12 6 -0.011072084 0.050651691 -0.030623558 13 1 0.002216566 -0.003979718 0.001441118 14 6 0.022231990 -0.040591309 0.028722269 15 1 -0.003402271 0.003425686 -0.002101851 16 1 -0.002320201 0.004116691 -0.003483660 ------------------------------------------------------------------- Cartesian Forces: Max 0.050651691 RMS 0.017676248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042816447 RMS 0.011218106 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=-2.81638598D-02 EMin= 2.36824129D-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)= 0.21005462 RMS(Int)= 0.01241056 Iteration 2 RMS(Cart)= 0.01848525 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 0.00259 0.00000 0.00629 0.00629 2.02829 R2 2.56096 -0.03950 0.00000 -0.06771 -0.06771 2.49325 R3 2.91018 0.00299 0.00000 0.00928 0.00928 2.91946 R4 2.02201 -0.00327 0.00000 -0.00794 -0.00794 2.01407 R5 2.02201 0.00187 0.00000 0.00454 0.00454 2.02654 R6 2.02201 0.01009 0.00000 0.02451 0.02451 2.04652 R7 2.02201 0.01090 0.00000 0.02647 0.02647 2.04848 R8 2.91018 0.00840 0.00000 0.02606 0.02606 2.93624 R9 2.02201 0.00447 0.00000 0.01087 0.01087 2.03287 R10 2.02201 0.01000 0.00000 0.02428 0.02428 2.04629 R11 2.91018 -0.00871 0.00000 -0.02704 -0.02704 2.88314 R12 2.02201 0.00288 0.00000 0.00700 0.00700 2.02901 R13 2.56096 -0.04282 0.00000 -0.07339 -0.07339 2.48756 R14 2.02201 0.00213 0.00000 0.00518 0.00518 2.02718 R15 2.02201 0.00215 0.00000 0.00522 0.00522 2.02723 A1 2.09440 -0.01569 0.00000 -0.05821 -0.05833 2.03607 A2 2.09440 -0.02092 0.00000 -0.08525 -0.08536 2.00903 A3 2.09440 0.03660 0.00000 0.14347 0.14336 2.23775 A4 2.09440 0.00983 0.00000 0.05083 0.05080 2.14519 A5 2.09440 -0.00019 0.00000 -0.00097 -0.00100 2.09339 A6 2.09440 -0.00964 0.00000 -0.04986 -0.04989 2.04450 A7 1.91063 -0.01121 0.00000 -0.04585 -0.04530 1.86533 A8 1.91063 -0.00909 0.00000 -0.01679 -0.01963 1.89101 A9 1.91063 0.03520 0.00000 0.15096 0.15003 2.06066 A10 1.91063 0.00302 0.00000 -0.03070 -0.03270 1.87793 A11 1.91063 -0.00992 0.00000 -0.04158 -0.04100 1.86963 A12 1.91063 -0.00801 0.00000 -0.01604 -0.01869 1.89194 A13 1.91063 0.00214 0.00000 0.02290 0.02324 1.93387 A14 1.91063 -0.00348 0.00000 -0.01177 -0.01175 1.89888 A15 1.91063 0.00847 0.00000 0.03605 0.03601 1.94665 A16 1.91063 0.00052 0.00000 -0.00776 -0.00798 1.90265 A17 1.91063 -0.00643 0.00000 -0.03714 -0.03763 1.87301 A18 1.91063 -0.00122 0.00000 -0.00228 -0.00241 1.90822 A19 2.09440 -0.01142 0.00000 -0.04937 -0.04937 2.04502 A20 2.09440 0.01548 0.00000 0.06066 0.06066 2.15505 A21 2.09440 -0.00406 0.00000 -0.01130 -0.01130 2.08309 A22 2.09440 0.00278 0.00000 0.01437 0.01437 2.10876 A23 2.09440 0.00411 0.00000 0.02123 0.02123 2.11562 A24 2.09440 -0.00689 0.00000 -0.03560 -0.03560 2.05880 D1 3.14159 0.00107 0.00000 0.02275 0.02287 -3.11873 D2 0.00000 0.00019 0.00000 0.00715 0.00727 0.00727 D3 0.00000 -0.00014 0.00000 -0.00630 -0.00641 -0.00641 D4 -3.14159 -0.00102 0.00000 -0.02190 -0.02201 3.11958 D5 -0.52360 0.00365 0.00000 0.03111 0.03050 -0.49310 D6 1.57080 -0.00507 0.00000 -0.04485 -0.04477 1.52602 D7 -2.61799 0.00111 0.00000 0.01767 0.01844 -2.59956 D8 2.61799 0.00486 0.00000 0.06016 0.05940 2.67739 D9 -1.57080 -0.00387 0.00000 -0.01580 -0.01588 -1.58667 D10 0.52360 0.00231 0.00000 0.04672 0.04733 0.57093 D11 -1.04720 -0.00244 0.00000 -0.04435 -0.04470 -1.09190 D12 1.04720 -0.00263 0.00000 -0.04705 -0.04762 0.99958 D13 3.14159 -0.00106 0.00000 -0.03497 -0.03571 3.10588 D14 3.14159 -0.00419 0.00000 -0.05518 -0.05455 3.08705 D15 -1.04720 -0.00438 0.00000 -0.05788 -0.05746 -1.10466 D16 1.04720 -0.00282 0.00000 -0.04580 -0.04556 1.00164 D17 1.04720 0.00309 0.00000 0.01771 0.01804 1.06524 D18 3.14159 0.00290 0.00000 0.01501 0.01512 -3.12647 D19 -1.04720 0.00446 0.00000 0.02709 0.02703 -1.02017 D20 -0.52360 0.00034 0.00000 -0.02040 -0.02066 -0.54426 D21 2.61799 0.00060 0.00000 -0.01403 -0.01434 2.60366 D22 -2.61799 -0.00353 0.00000 -0.04778 -0.04736 -2.66536 D23 0.52360 -0.00327 0.00000 -0.04141 -0.04104 0.48256 D24 1.57080 0.00052 0.00000 -0.01414 -0.01423 1.55657 D25 -1.57080 0.00078 0.00000 -0.00776 -0.00790 -1.57870 D26 0.00000 -0.00064 0.00000 -0.01221 -0.01224 -0.01225 D27 -3.14159 -0.00061 0.00000 -0.01158 -0.01161 3.12998 D28 3.14159 -0.00038 0.00000 -0.00583 -0.00579 3.13580 D29 0.00000 -0.00034 0.00000 -0.00520 -0.00516 -0.00516 Item Value Threshold Converged? Maximum Force 0.042816 0.000450 NO RMS Force 0.011218 0.000300 NO Maximum Displacement 0.894977 0.001800 NO RMS Displacement 0.216434 0.001200 NO Predicted change in Energy=-1.577510D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716811 1.089313 -1.312300 2 1 0 1.159349 0.295020 -0.741960 3 6 0 1.494422 2.115435 -1.600627 4 1 0 1.152592 2.966483 -2.143580 5 1 0 2.515453 2.122047 -1.272762 6 6 0 -0.775226 0.893040 -1.661669 7 1 0 -0.949104 -0.174818 -1.709368 8 1 0 -1.371231 1.286017 -0.845938 9 6 0 -1.301042 1.501959 -2.990957 10 1 0 -1.206339 2.573511 -2.984139 11 1 0 -0.719709 1.101637 -3.812149 12 6 0 -2.775609 1.177808 -3.210769 13 1 0 -3.137190 0.247119 -2.815901 14 6 0 -3.604854 1.970442 -3.856440 15 1 0 -3.270092 2.908006 -4.256038 16 1 0 -4.633468 1.701375 -3.999192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073326 0.000000 3 C 1.319369 2.040463 0.000000 4 H 2.098737 3.016836 1.065800 0.000000 5 H 2.074419 2.336406 1.072401 1.824496 0.000000 6 C 1.544913 2.223977 2.578619 2.871913 3.534158 7 H 2.128606 2.366897 3.350806 3.804397 4.179637 8 H 2.148513 2.719692 3.077248 3.298109 3.998430 9 C 2.657047 3.545168 3.181821 2.980469 4.231115 10 H 2.948965 3.976854 3.068884 2.534861 4.121209 11 H 2.883225 3.688841 3.289527 3.125265 4.237451 12 C 3.976055 4.728449 4.658848 4.446236 5.713388 13 H 4.221781 4.771140 5.139973 5.123396 6.152154 14 C 5.091741 5.933351 5.577843 5.153570 6.645039 15 H 5.279075 6.228675 5.511803 4.901636 6.556691 16 H 6.018263 6.792946 6.593602 6.206632 7.662731 6 7 8 9 10 6 C 0.000000 7 H 1.082973 0.000000 8 H 1.084006 1.748640 0.000000 9 C 1.553793 2.139606 2.157004 0.000000 10 H 2.181460 3.040480 2.501346 1.075750 0.000000 11 H 2.161286 2.470556 3.042513 1.082849 1.757504 12 C 2.546043 2.723954 2.752529 1.525693 2.112334 13 H 2.707090 2.488004 2.842301 2.230854 3.027968 14 C 3.739600 4.032997 3.810595 2.505212 2.622494 15 H 4.124948 4.623453 4.226737 2.730303 2.447180 16 H 4.582952 4.726301 4.556064 3.487315 3.679153 11 12 13 14 15 11 H 0.000000 12 C 2.143405 0.000000 13 H 2.750805 1.073706 0.000000 14 C 3.013445 1.316361 2.066706 0.000000 15 H 3.156654 2.081030 3.028527 1.072739 0.000000 16 H 3.963859 2.085035 2.398725 1.072763 1.838674 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 -2.085685 -0.406238 0.002083 2 1 0 -2.751408 -1.230718 0.172596 3 6 0 -2.632560 0.792757 -0.061745 4 1 0 -2.068078 1.677563 -0.247235 5 1 0 -3.691893 0.905159 0.061639 6 6 0 -0.599263 -0.789207 -0.172965 7 1 0 -0.441992 -1.702866 0.386787 8 1 0 -0.425253 -1.011936 -1.219475 9 6 0 0.477816 0.226892 0.297904 10 1 0 0.409698 1.142843 -0.262125 11 1 0 0.319232 0.442316 1.347192 12 6 0 1.888195 -0.321118 0.102320 13 1 0 2.017258 -1.383772 0.185712 14 6 0 2.933245 0.437808 -0.152062 15 1 0 2.830395 1.501510 -0.245489 16 1 0 3.911553 0.014543 -0.272813 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1215383 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 212.3900115565 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_anti.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.685246729 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 -0.007372656 0.004791165 -0.006787743 2 1 -0.003120462 -0.004155481 0.001147044 3 6 -0.006226308 -0.006945169 0.001996236 4 1 -0.001060061 0.004508251 -0.004022141 5 1 0.001044698 0.002215664 -0.000808961 6 6 0.009429124 0.000953994 -0.000111379 7 1 -0.001663459 -0.001643309 0.002124616 8 1 -0.000985110 -0.000964690 0.002178772 9 6 -0.001257388 -0.005006466 0.005286594 10 1 0.005265656 0.005170265 -0.000789479 11 1 0.001985243 0.000387649 -0.001055476 12 6 0.004092151 0.002517493 0.000383524 13 1 0.001316738 -0.002784959 0.000301673 14 6 0.001607879 -0.002887867 0.003067481 15 1 -0.002672660 0.001931600 -0.001366654 16 1 -0.000383387 0.001911861 -0.001544105 ------------------------------------------------------------------- Cartesian Forces: Max 0.009429124 RMS 0.003477277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018026052 RMS 0.004200848 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=-3.48183361D-03 EMin= 2.35988175D-03 Quartic linear search produced a step of -0.22183. Iteration 1 RMS(Cart)= 0.10035393 RMS(Int)= 0.00356423 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 2.02829 0.00240 -0.00139 0.00712 0.00573 2.03402 R2 2.49325 -0.00323 0.01502 -0.02856 -0.01354 2.47971 R3 2.91946 -0.01803 -0.00206 -0.04552 -0.04758 2.87188 R4 2.01407 0.00599 0.00176 0.00969 0.01145 2.02552 R5 2.02654 0.00076 -0.00101 0.00313 0.00212 2.02867 R6 2.04652 0.00179 -0.00544 0.01212 0.00668 2.05320 R7 2.04848 0.00183 -0.00587 0.01286 0.00699 2.05547 R8 2.93624 -0.00655 -0.00578 -0.00900 -0.01478 2.92147 R9 2.03287 0.00561 -0.00241 0.01534 0.01293 2.04580 R10 2.04629 0.00172 -0.00539 0.01189 0.00650 2.05279 R11 2.88314 -0.00410 0.00600 -0.02003 -0.01403 2.86911 R12 2.02901 0.00208 -0.00155 0.00671 0.00516 2.03417 R13 2.48756 0.00141 0.01628 -0.02391 -0.00763 2.47993 R14 2.02718 0.00136 -0.00115 0.00460 0.00345 2.03063 R15 2.02723 0.00009 -0.00116 0.00198 0.00082 2.02805 A1 2.03607 0.00946 0.01294 0.02060 0.03336 2.06943 A2 2.00903 -0.00021 0.01894 -0.03361 -0.01484 1.99419 A3 2.23775 -0.00924 -0.03180 0.01375 -0.01822 2.21953 A4 2.14519 -0.00085 -0.01127 0.01117 -0.00021 2.14498 A5 2.09339 0.00293 0.00022 0.01375 0.01386 2.10725 A6 2.04450 -0.00207 0.01107 -0.02458 -0.01363 2.03087 A7 1.86533 0.00526 0.01005 0.01089 0.02132 1.88665 A8 1.89101 0.00481 0.00435 -0.00699 -0.00256 1.88845 A9 2.06066 -0.01712 -0.03328 -0.01637 -0.04956 2.01110 A10 1.87793 -0.00334 0.00725 -0.00628 0.00123 1.87916 A11 1.86963 0.00601 0.00909 0.01954 0.02880 1.89844 A12 1.89194 0.00507 0.00415 0.00004 0.00407 1.89601 A13 1.93387 -0.00139 -0.00515 -0.00509 -0.01037 1.92350 A14 1.89888 0.00116 0.00261 -0.00512 -0.00255 1.89633 A15 1.94665 -0.00302 -0.00799 0.00384 -0.00412 1.94253 A16 1.90265 -0.00160 0.00177 -0.01665 -0.01499 1.88766 A17 1.87301 0.00400 0.00835 0.01905 0.02751 1.90052 A18 1.90822 0.00089 0.00053 0.00373 0.00428 1.91251 A19 2.04502 -0.00350 0.01095 -0.02999 -0.01904 2.02599 A20 2.15505 0.00317 -0.01346 0.03040 0.01694 2.17199 A21 2.08309 0.00032 0.00251 -0.00046 0.00204 2.08514 A22 2.10876 0.00278 -0.00319 0.01749 0.01430 2.12307 A23 2.11562 0.00110 -0.00471 0.01157 0.00686 2.12249 A24 2.05880 -0.00388 0.00790 -0.02906 -0.02117 2.03763 D1 -3.11873 -0.00116 -0.00507 -0.04247 -0.04784 3.11662 D2 0.00727 -0.00015 -0.00161 -0.01570 -0.01760 -0.01033 D3 -0.00641 -0.00086 0.00142 -0.01038 -0.00866 -0.01507 D4 3.11958 0.00015 0.00488 0.01640 0.02157 3.14116 D5 -0.49310 -0.00060 -0.00677 -0.08930 -0.09617 -0.58927 D6 1.52602 0.00059 0.00993 -0.09449 -0.08493 1.44109 D7 -2.59956 -0.00126 -0.00409 -0.11278 -0.11701 -2.71657 D8 2.67739 -0.00104 -0.01318 -0.12173 -0.13460 2.54279 D9 -1.58667 0.00015 0.00352 -0.12692 -0.12336 -1.71003 D10 0.57093 -0.00170 -0.01050 -0.14521 -0.15544 0.41549 D11 -1.09190 0.00217 0.00992 0.07985 0.08962 -1.00227 D12 0.99958 0.00008 0.01056 0.05299 0.06354 1.06312 D13 3.10588 0.00005 0.00792 0.05668 0.06460 -3.11270 D14 3.08705 0.00194 0.01210 0.06085 0.07293 -3.12321 D15 -1.10466 -0.00015 0.01275 0.03399 0.04684 -1.05782 D16 1.00164 -0.00018 0.01011 0.03768 0.04790 1.04955 D17 1.06524 0.00017 -0.00400 0.05803 0.05393 1.11917 D18 -3.12647 -0.00191 -0.00335 0.03118 0.02784 -3.09863 D19 -1.02017 -0.00195 -0.00600 0.03486 0.02891 -0.99126 D20 -0.54426 -0.00127 0.00458 -0.06338 -0.05871 -0.60297 D21 2.60366 -0.00105 0.00318 -0.05545 -0.05220 2.55146 D22 -2.66536 -0.00033 0.01051 -0.07190 -0.06146 -2.72682 D23 0.48256 -0.00011 0.00910 -0.06397 -0.05495 0.42761 D24 1.55657 -0.00116 0.00316 -0.06486 -0.06170 1.49487 D25 -1.57870 -0.00094 0.00175 -0.05693 -0.05519 -1.63389 D26 -0.01225 -0.00040 0.00272 -0.01104 -0.00834 -0.02059 D27 3.12998 -0.00044 0.00258 -0.01198 -0.00942 3.12056 D28 3.13580 -0.00017 0.00128 -0.00285 -0.00155 3.13425 D29 -0.00516 -0.00021 0.00115 -0.00379 -0.00263 -0.00779 Item Value Threshold Converged? Maximum Force 0.018026 0.000450 NO RMS Force 0.004201 0.000300 NO Maximum Displacement 0.368910 0.001800 NO RMS Displacement 0.099822 0.001200 NO Predicted change in Energy=-2.198083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666404 1.109028 -1.279385 2 1 0 1.104589 0.370194 -0.630800 3 6 0 1.408963 2.115714 -1.675707 4 1 0 1.050658 2.877818 -2.338799 5 1 0 2.428691 2.205966 -1.352495 6 6 0 -0.784168 0.838884 -1.643325 7 1 0 -0.921320 -0.237027 -1.707363 8 1 0 -1.411367 1.203986 -0.833122 9 6 0 -1.262250 1.480954 -2.965904 10 1 0 -1.118514 2.553497 -2.934312 11 1 0 -0.664554 1.083226 -3.781132 12 6 0 -2.730067 1.189002 -3.221684 13 1 0 -3.085420 0.227276 -2.893782 14 6 0 -3.558795 2.015417 -3.815352 15 1 0 -3.243129 2.986303 -4.150649 16 1 0 -4.584958 1.754161 -3.989975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076357 0.000000 3 C 1.312205 2.057016 0.000000 4 H 2.097291 3.034527 1.071857 0.000000 5 H 2.077083 2.375742 1.073526 1.822952 0.000000 6 C 1.519734 2.193692 2.537945 2.829757 3.503707 7 H 2.125064 2.373187 3.311587 3.740277 4.161337 8 H 2.127276 2.658229 3.081470 3.336218 4.002469 9 C 2.588897 3.505486 3.033629 2.773812 4.092894 10 H 2.830409 3.874942 2.857251 2.272692 3.899434 11 H 2.833877 3.682781 3.130226 2.871034 4.089864 12 C 3.913430 4.699757 4.514466 4.233847 5.580400 13 H 4.178510 4.764209 5.024876 4.943735 6.057739 14 C 5.010487 5.881776 5.409876 4.916401 6.477033 15 H 5.201228 6.175437 5.340900 4.661671 6.372451 16 H 5.944771 6.750583 6.435343 5.979059 7.506777 6 7 8 9 10 6 C 0.000000 7 H 1.086507 0.000000 8 H 1.087707 1.755267 0.000000 9 C 1.545973 2.156761 2.155854 0.000000 10 H 2.172172 3.054720 2.514348 1.082593 0.000000 11 H 2.155048 2.471743 3.043530 1.086290 1.756384 12 C 2.529885 2.756499 2.728447 1.518270 2.131087 13 H 2.689510 2.511273 2.828910 2.213788 3.046582 14 C 3.714900 4.058743 3.763451 2.506258 2.649666 15 H 4.116378 4.663721 4.187838 2.755644 2.486118 16 H 4.559660 4.753671 4.509999 3.487656 3.710740 11 12 13 14 15 11 H 0.000000 12 C 2.142548 0.000000 13 H 2.716732 1.076435 0.000000 14 C 3.040852 1.312324 2.066597 0.000000 15 H 3.226034 2.087223 3.035921 1.074565 0.000000 16 H 3.982880 2.085736 2.404502 1.073200 1.828796 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 -2.058509 -0.398500 -0.050683 2 1 0 -2.762067 -1.208688 0.033848 3 6 0 -2.514785 0.831816 -0.046825 4 1 0 -1.875314 1.690078 -0.104628 5 1 0 -3.567811 1.026241 0.029278 6 6 0 -0.607652 -0.839417 -0.151671 7 1 0 -0.485798 -1.738595 0.445929 8 1 0 -0.403457 -1.101240 -1.187460 9 6 0 0.432771 0.207855 0.307431 10 1 0 0.319581 1.121827 -0.261647 11 1 0 0.256271 0.437031 1.354499 12 6 0 1.849645 -0.308523 0.131460 13 1 0 1.992555 -1.363048 0.293524 14 6 0 2.879256 0.441567 -0.183914 15 1 0 2.775337 1.496521 -0.359877 16 1 0 3.866352 0.031080 -0.278246 --------------------------------------------------------------------- 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 214.3722695906 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_anti.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.688018141 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 -0.003662197 -0.006906960 -0.000970271 2 1 -0.000495569 0.000909106 0.001824040 3 6 0.002959865 0.002461023 -0.002325686 4 1 0.000016613 0.000966422 -0.000031023 5 1 -0.000047364 0.001183852 -0.000248974 6 6 0.002470377 0.003679139 0.000110856 7 1 -0.001430321 0.000977725 0.000608534 8 1 -0.000816501 -0.002312117 0.000128131 9 6 -0.001899234 -0.002063178 0.002098410 10 1 0.000928941 0.000182158 -0.000789706 11 1 0.000320915 0.000360051 0.000367791 12 6 0.005007860 -0.002374865 0.001597940 13 1 0.000769302 -0.000942031 -0.000832762 14 6 -0.002996214 0.002759200 -0.000908919 15 1 -0.000911348 0.000339981 -0.000302611 16 1 -0.000215124 0.000780493 -0.000325749 ------------------------------------------------------------------- Cartesian Forces: Max 0.006906960 RMS 0.001973540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005982190 RMS 0.001338073 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=-2.02416604D-03 EMin= 1.91500798D-03 Quartic linear search produced a step of 0.21614. Iteration 1 RMS(Cart)= 0.14184186 RMS(Int)= 0.01101867 Iteration 2 RMS(Cart)= 0.01554215 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 2.03402 0.00027 0.00124 0.00100 0.00224 2.03626 R2 2.47971 0.00598 -0.00293 0.00945 0.00652 2.48623 R3 2.87188 -0.00184 -0.01028 -0.00582 -0.01611 2.85577 R4 2.02552 0.00070 0.00247 0.00152 0.00400 2.02951 R5 2.02867 -0.00002 0.00046 0.00011 0.00057 2.02924 R6 2.05320 -0.00082 0.00144 -0.00147 -0.00003 2.05317 R7 2.05547 -0.00021 0.00151 0.00045 0.00196 2.05743 R8 2.92147 -0.00148 -0.00319 -0.00434 -0.00754 2.91393 R9 2.04580 0.00028 0.00279 0.00110 0.00389 2.04969 R10 2.05279 -0.00023 0.00141 0.00030 0.00170 2.05449 R11 2.86911 -0.00158 -0.00303 -0.00708 -0.01012 2.85900 R12 2.03417 0.00033 0.00111 0.00122 0.00234 2.03651 R13 2.47993 0.00574 -0.00165 0.00858 0.00693 2.48686 R14 2.03063 0.00013 0.00075 0.00057 0.00132 2.03195 R15 2.02805 0.00007 0.00018 0.00043 0.00061 2.02866 A1 2.06943 0.00110 0.00721 0.00245 0.00929 2.07872 A2 1.99419 0.00112 -0.00321 0.00260 -0.00097 1.99322 A3 2.21953 -0.00222 -0.00394 -0.00461 -0.00892 2.21061 A4 2.14498 -0.00015 -0.00005 0.00112 0.00095 2.14593 A5 2.10725 0.00122 0.00300 0.00819 0.01106 2.11831 A6 2.03087 -0.00106 -0.00295 -0.00891 -0.01198 2.01889 A7 1.88665 0.00109 0.00461 0.00369 0.00841 1.89505 A8 1.88845 0.00164 -0.00055 0.01534 0.01469 1.90313 A9 2.01110 -0.00278 -0.01071 -0.00347 -0.01416 1.99694 A10 1.87916 -0.00147 0.00027 -0.02006 -0.01986 1.85930 A11 1.89844 0.00080 0.00623 -0.00134 0.00497 1.90340 A12 1.89601 0.00073 0.00088 0.00433 0.00510 1.90111 A13 1.92350 -0.00069 -0.00224 -0.00436 -0.00667 1.91683 A14 1.89633 0.00022 -0.00055 0.00157 0.00098 1.89731 A15 1.94253 0.00064 -0.00089 0.00702 0.00612 1.94864 A16 1.88766 -0.00036 -0.00324 -0.00891 -0.01220 1.87545 A17 1.90052 0.00050 0.00595 0.00523 0.01119 1.91171 A18 1.91251 -0.00035 0.00093 -0.00104 -0.00012 1.91239 A19 2.02599 -0.00121 -0.00411 -0.00891 -0.01303 2.01296 A20 2.17199 0.00112 0.00366 0.00791 0.01157 2.18356 A21 2.08514 0.00008 0.00044 0.00104 0.00148 2.08661 A22 2.12307 0.00078 0.00309 0.00560 0.00869 2.13175 A23 2.12249 0.00049 0.00148 0.00409 0.00557 2.12805 A24 2.03763 -0.00127 -0.00457 -0.00969 -0.01426 2.02337 D1 3.11662 0.00079 -0.01034 0.04774 0.03741 -3.12915 D2 -0.01033 -0.00003 -0.00380 0.01405 0.01026 -0.00007 D3 -0.01507 0.00005 -0.00187 -0.01128 -0.01317 -0.02824 D4 3.14116 -0.00076 0.00466 -0.04496 -0.04032 3.10084 D5 -0.58927 -0.00093 -0.02079 -0.15747 -0.17827 -0.76753 D6 1.44109 -0.00121 -0.01836 -0.17105 -0.18941 1.25169 D7 -2.71657 -0.00091 -0.02529 -0.15617 -0.18140 -2.89797 D8 2.54279 -0.00022 -0.02909 -0.10062 -0.12976 2.41303 D9 -1.71003 -0.00050 -0.02666 -0.11421 -0.14090 -1.85093 D10 0.41549 -0.00020 -0.03360 -0.09932 -0.13289 0.28260 D11 -1.00227 -0.00004 0.01937 -0.07555 -0.05625 -1.05852 D12 1.06312 -0.00075 0.01373 -0.08797 -0.07426 0.98885 D13 -3.11270 -0.00064 0.01396 -0.08385 -0.06991 3.10057 D14 -3.12321 -0.00016 0.01576 -0.07695 -0.06118 3.09879 D15 -1.05782 -0.00087 0.01012 -0.08936 -0.07919 -1.13701 D16 1.04955 -0.00076 0.01035 -0.08525 -0.07484 0.97470 D17 1.11917 0.00074 0.01166 -0.05469 -0.04306 1.07611 D18 -3.09863 0.00003 0.00602 -0.06711 -0.06107 3.12348 D19 -0.99126 0.00014 0.00625 -0.06299 -0.05673 -1.04799 D20 -0.60297 -0.00099 -0.01269 -0.17921 -0.19188 -0.79485 D21 2.55146 -0.00102 -0.01128 -0.18240 -0.19365 2.35781 D22 -2.72682 -0.00087 -0.01328 -0.18177 -0.19508 -2.92190 D23 0.42761 -0.00090 -0.01188 -0.18495 -0.19685 0.23076 D24 1.49487 -0.00054 -0.01334 -0.17346 -0.18680 1.30807 D25 -1.63389 -0.00056 -0.01193 -0.17664 -0.18857 -1.82246 D26 -0.02059 -0.00007 -0.00180 -0.00104 -0.00284 -0.02342 D27 3.12056 0.00007 -0.00204 0.00433 0.00230 3.12286 D28 3.13425 -0.00009 -0.00034 -0.00425 -0.00459 3.12966 D29 -0.00779 0.00005 -0.00057 0.00112 0.00055 -0.00724 Item Value Threshold Converged? Maximum Force 0.005982 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.522945 0.001800 NO RMS Displacement 0.143756 0.001200 NO Predicted change in Energy=-1.586338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630779 1.128158 -1.244649 2 1 0 0.998047 0.501614 -0.448627 3 6 0 1.425238 2.043013 -1.757310 4 1 0 1.119905 2.707535 -2.543819 5 1 0 2.428598 2.176503 -1.398772 6 6 0 -0.809917 0.870662 -1.621276 7 1 0 -0.968254 -0.203105 -1.670444 8 1 0 -1.456369 1.243121 -0.828344 9 6 0 -1.242322 1.505096 -2.958526 10 1 0 -1.130002 2.582723 -2.907791 11 1 0 -0.583098 1.145150 -3.744557 12 6 0 -2.675138 1.161463 -3.301848 13 1 0 -2.945304 0.126504 -3.170513 14 6 0 -3.572769 2.015358 -3.745640 15 1 0 -3.351526 3.058767 -3.881799 16 1 0 -4.573105 1.711835 -3.989873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077541 0.000000 3 C 1.315655 2.066653 0.000000 4 H 2.102741 3.044794 1.073972 0.000000 5 H 2.086848 2.398855 1.073825 1.818188 0.000000 6 C 1.511210 2.186329 2.527614 2.819468 3.498958 7 H 2.123786 2.419877 3.283504 3.687142 4.156314 8 H 2.131363 2.591944 3.131527 3.424113 4.036032 9 C 2.566703 3.510815 2.974584 2.682900 4.044659 10 H 2.825270 3.860971 2.853795 2.282571 3.886616 11 H 2.779088 3.711781 2.964578 2.604426 3.954328 12 C 3.893875 4.697719 4.469431 4.167409 5.540770 13 H 4.183375 4.806182 4.977126 4.855964 6.018337 14 C 4.971106 5.835587 5.379061 4.893329 6.445941 15 H 5.151754 6.102827 5.325664 4.680518 6.352452 16 H 5.912473 6.711393 6.408910 5.957587 7.480211 6 7 8 9 10 6 C 0.000000 7 H 1.086491 0.000000 8 H 1.088745 1.743261 0.000000 9 C 1.541985 2.156901 2.156877 0.000000 10 H 2.165348 3.052545 2.495025 1.084652 0.000000 11 H 2.152932 2.503614 3.045734 1.087190 1.750971 12 C 2.527438 2.727083 2.758675 1.512917 2.136050 13 H 2.741128 2.503512 2.991574 2.201273 3.065511 14 C 3.668325 4.001439 3.685935 2.512151 2.644051 15 H 4.044447 4.605420 4.026386 2.777602 2.471939 16 H 4.525418 4.694858 4.464191 3.492926 3.712722 11 12 13 14 15 11 H 0.000000 12 C 2.138432 0.000000 13 H 2.635751 1.077673 0.000000 14 C 3.113743 1.315990 2.071776 0.000000 15 H 3.368228 2.096093 3.044522 1.075263 0.000000 16 H 4.037507 2.092502 2.415442 1.073521 1.821582 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 -2.040407 -0.416656 -0.097454 2 1 0 -2.742290 -1.230218 -0.178523 3 6 0 -2.495704 0.813449 0.004987 4 1 0 -1.852357 1.670310 0.077840 5 1 0 -3.549269 1.021012 0.009239 6 6 0 -0.591174 -0.839637 -0.165022 7 1 0 -0.459064 -1.722651 0.454087 8 1 0 -0.355545 -1.138440 -1.185102 9 6 0 0.410560 0.243728 0.282827 10 1 0 0.319031 1.115861 -0.355510 11 1 0 0.160795 0.552650 1.294839 12 6 0 1.835370 -0.263614 0.244885 13 1 0 1.988165 -1.241507 0.671216 14 6 0 2.861299 0.397394 -0.247422 15 1 0 2.754668 1.370596 -0.692055 16 1 0 3.856205 -0.005592 -0.232832 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5016817 1.5421026 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 214.9693325040 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_anti.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.689684252 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 -0.000450565 0.000148568 0.004151124 2 1 0.000673107 0.000811439 -0.000462879 3 6 0.001388497 0.001554137 -0.001053198 4 1 0.000120862 -0.001034386 0.000541369 5 1 -0.000051889 -0.000952691 -0.000310461 6 6 -0.001160211 0.000332681 -0.001625051 7 1 -0.000105288 -0.000123691 -0.000452853 8 1 0.000931275 -0.000539009 -0.000303610 9 6 -0.001424764 0.001614200 -0.000504544 10 1 -0.000577993 -0.000630708 -0.000459464 11 1 -0.000510962 -0.000719207 0.000540037 12 6 0.000898254 -0.000822985 -0.000084301 13 1 0.000127959 0.000183637 -0.001211415 14 6 -0.000681134 0.001266822 0.000962983 15 1 0.000661154 -0.000580884 0.000002599 16 1 0.000161699 -0.000507922 0.000269663 ------------------------------------------------------------------- Cartesian Forces: Max 0.004151124 RMS 0.000981475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003198171 RMS 0.000768861 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=-1.41678536D-03 EMin= 1.11373601D-03 Quartic linear search produced a step of 0.54942. Iteration 1 RMS(Cart)= 0.15785252 RMS(Int)= 0.02491927 Iteration 2 RMS(Cart)= 0.04407017 RMS(Int)= 0.00088518 Iteration 3 RMS(Cart)= 0.00126036 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 2.03626 -0.00058 0.00123 -0.00113 0.00010 2.03636 R2 2.48623 0.00090 0.00358 -0.00168 0.00191 2.48813 R3 2.85577 0.00241 -0.00885 0.00503 -0.00382 2.85196 R4 2.02951 -0.00107 0.00220 -0.00239 -0.00019 2.02932 R5 2.02924 -0.00027 0.00031 -0.00053 -0.00022 2.02902 R6 2.05317 0.00016 -0.00002 0.00199 0.00198 2.05515 R7 2.05743 -0.00096 0.00108 -0.00170 -0.00062 2.05681 R8 2.91393 0.00072 -0.00414 0.00212 -0.00202 2.91191 R9 2.04969 -0.00071 0.00214 -0.00055 0.00159 2.05128 R10 2.05449 -0.00046 0.00093 -0.00017 0.00076 2.05526 R11 2.85900 -0.00099 -0.00556 -0.00620 -0.01176 2.84724 R12 2.03651 -0.00036 0.00129 -0.00044 0.00084 2.03735 R13 2.48686 -0.00040 0.00381 -0.00398 -0.00018 2.48668 R14 2.03195 -0.00043 0.00072 -0.00089 -0.00017 2.03178 R15 2.02866 -0.00007 0.00033 -0.00002 0.00031 2.02897 A1 2.07872 -0.00139 0.00511 -0.00616 -0.00157 2.07715 A2 1.99322 0.00062 -0.00054 0.00218 0.00113 1.99435 A3 2.21061 0.00079 -0.00490 0.00646 0.00104 2.21165 A4 2.14593 -0.00010 0.00052 0.00060 0.00091 2.14683 A5 2.11831 -0.00046 0.00608 -0.00217 0.00370 2.12200 A6 2.01889 0.00057 -0.00658 0.00206 -0.00474 2.01415 A7 1.89505 -0.00087 0.00462 -0.00063 0.00393 1.89899 A8 1.90313 -0.00125 0.00807 -0.01047 -0.00238 1.90075 A9 1.99694 0.00320 -0.00778 0.01700 0.00920 2.00614 A10 1.85930 0.00043 -0.01091 -0.00238 -0.01330 1.84601 A11 1.90340 -0.00089 0.00273 -0.00008 0.00260 1.90601 A12 1.90111 -0.00079 0.00280 -0.00469 -0.00186 1.89925 A13 1.91683 0.00012 -0.00366 0.00095 -0.00274 1.91409 A14 1.89731 0.00019 0.00054 0.00154 0.00207 1.89938 A15 1.94864 -0.00015 0.00336 -0.00236 0.00099 1.94963 A16 1.87545 0.00024 -0.00671 0.00474 -0.00198 1.87347 A17 1.91171 -0.00016 0.00615 -0.00146 0.00470 1.91641 A18 1.91239 -0.00021 -0.00007 -0.00313 -0.00320 1.90919 A19 2.01296 0.00072 -0.00716 0.00158 -0.00558 2.00738 A20 2.18356 -0.00083 0.00636 -0.00151 0.00484 2.18840 A21 2.08661 0.00012 0.00081 -0.00002 0.00079 2.08740 A22 2.13175 -0.00057 0.00477 -0.00253 0.00224 2.13399 A23 2.12805 -0.00031 0.00306 -0.00120 0.00186 2.12991 A24 2.02337 0.00088 -0.00784 0.00375 -0.00409 2.01928 D1 -3.12915 -0.00071 0.02056 -0.05705 -0.03642 3.11761 D2 -0.00007 0.00030 0.00564 -0.00740 -0.00170 -0.00177 D3 -0.02824 0.00011 -0.00723 0.02219 0.01489 -0.01336 D4 3.10084 0.00112 -0.02215 0.07183 0.04961 -3.13274 D5 -0.76753 0.00018 -0.09794 -0.08356 -0.18145 -0.94899 D6 1.25169 -0.00045 -0.10406 -0.09237 -0.19637 1.05531 D7 -2.89797 -0.00019 -0.09967 -0.09456 -0.19420 -3.09217 D8 2.41303 -0.00056 -0.07129 -0.15929 -0.23062 2.18241 D9 -1.85093 -0.00119 -0.07741 -0.16810 -0.24554 -2.09647 D10 0.28260 -0.00094 -0.07301 -0.17029 -0.24337 0.03923 D11 -1.05852 -0.00019 -0.03090 -0.00328 -0.03418 -1.09270 D12 0.98885 0.00028 -0.04080 0.00387 -0.03692 0.95193 D13 3.10057 0.00004 -0.03841 -0.00051 -0.03891 3.06166 D14 3.09879 -0.00060 -0.03361 -0.01409 -0.04772 3.05107 D15 -1.13701 -0.00013 -0.04351 -0.00695 -0.05046 -1.18748 D16 0.97470 -0.00037 -0.04112 -0.01133 -0.05245 0.92225 D17 1.07611 -0.00019 -0.02366 -0.00863 -0.03230 1.04381 D18 3.12348 0.00028 -0.03356 -0.00149 -0.03504 3.08845 D19 -1.04799 0.00004 -0.03117 -0.00586 -0.03702 -1.08501 D20 -0.79485 -0.00063 -0.10542 -0.15323 -0.25865 -1.05350 D21 2.35781 -0.00071 -0.10640 -0.15901 -0.26538 2.09243 D22 -2.92190 -0.00057 -0.10718 -0.15187 -0.25908 3.10221 D23 0.23076 -0.00065 -0.10815 -0.15764 -0.26581 -0.03506 D24 1.30807 -0.00063 -0.10263 -0.15492 -0.25756 1.05051 D25 -1.82246 -0.00072 -0.10360 -0.16070 -0.26429 -2.08675 D26 -0.02342 0.00030 -0.00156 0.01330 0.01175 -0.01167 D27 3.12286 0.00014 0.00126 0.00599 0.00726 3.13012 D28 3.12966 0.00021 -0.00252 0.00730 0.00477 3.13443 D29 -0.00724 0.00005 0.00030 -0.00002 0.00027 -0.00696 Item Value Threshold Converged? Maximum Force 0.003198 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.693664 0.001800 NO RMS Displacement 0.193239 0.001200 NO Predicted change in Energy=-1.418917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574129 1.205681 -1.177918 2 1 0 0.845216 0.727241 -0.251193 3 6 0 1.471401 1.936995 -1.805361 4 1 0 1.277350 2.424220 -2.742461 5 1 0 2.462922 2.068003 -1.414750 6 6 0 -0.842016 0.935661 -1.624324 7 1 0 -0.997375 -0.139914 -1.665998 8 1 0 -1.527857 1.304327 -0.863825 9 6 0 -1.224935 1.556118 -2.981835 10 1 0 -1.160376 2.637942 -2.920321 11 1 0 -0.507274 1.230628 -3.731424 12 6 0 -2.612078 1.150983 -3.408247 13 1 0 -2.758962 0.090278 -3.533444 14 6 0 -3.611935 1.976547 -3.632557 15 1 0 -3.515061 3.040845 -3.514728 16 1 0 -4.578386 1.628840 -3.945401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077595 0.000000 3 C 1.316663 2.066652 0.000000 4 H 2.104079 3.045142 1.073872 0.000000 5 H 2.089791 2.401765 1.073710 1.815293 0.000000 6 C 1.509190 2.185333 2.527319 2.820948 3.499819 7 H 2.125670 2.479672 3.229215 3.592761 4.112381 8 H 2.127612 2.517901 3.206604 3.557052 4.100371 9 C 2.571683 3.525474 2.966376 2.659385 4.039563 10 H 2.845320 3.846742 2.942909 2.453531 3.964828 11 H 2.773165 3.767576 2.850233 2.363809 3.858787 12 C 3.889637 4.701003 4.456665 4.146330 5.529067 13 H 4.231090 4.916197 4.928754 4.729139 5.972297 14 C 4.913514 5.732415 5.401899 4.989768 6.467682 15 H 5.054699 5.917385 5.385650 4.893243 6.410352 16 H 5.863995 6.623860 6.424536 6.030699 7.495137 6 7 8 9 10 6 C 0.000000 7 H 1.087537 0.000000 8 H 1.088417 1.735144 0.000000 9 C 1.540919 2.158642 2.154328 0.000000 10 H 2.163036 3.052275 2.478457 1.085493 0.000000 11 H 2.153817 2.526770 3.044691 1.087595 1.750703 12 C 2.522274 2.703537 2.770042 1.506695 2.134610 13 H 2.834448 2.577506 3.180629 2.192305 3.069526 14 C 3.576156 3.896496 3.530034 2.509575 2.637208 15 H 3.892377 4.458001 3.740556 2.780839 2.461746 16 H 4.452905 4.598675 4.348235 3.489897 3.708351 11 12 13 14 15 11 H 0.000000 12 C 2.130958 0.000000 13 H 2.531737 1.078120 0.000000 14 C 3.194540 1.315897 2.072533 0.000000 15 H 3.517190 2.097211 3.045961 1.075173 0.000000 16 H 4.096133 2.093621 2.418095 1.073685 1.819311 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 -2.012731 -0.451472 -0.161739 2 1 0 -2.673899 -1.279370 -0.358349 3 6 0 -2.526426 0.747789 0.015722 4 1 0 -1.929729 1.612946 0.236303 5 1 0 -3.585343 0.918719 -0.032540 6 6 0 -0.551177 -0.823910 -0.108776 7 1 0 -0.419553 -1.624945 0.614932 8 1 0 -0.258923 -1.242705 -1.069946 9 6 0 0.402626 0.335276 0.239044 10 1 0 0.344064 1.099720 -0.529389 11 1 0 0.078053 0.788710 1.172807 12 6 0 1.826065 -0.137808 0.380972 13 1 0 1.987017 -0.874152 1.151838 14 6 0 2.842978 0.277690 -0.343483 15 1 0 2.730283 1.005215 -1.127067 16 1 0 3.840020 -0.089531 -0.189032 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7189589 1.5371821 1.4388202 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 215.3087607961 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_anti.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690736615 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 0.002239896 -0.000880790 0.000645397 2 1 -0.000033196 0.001272419 -0.000011544 3 6 0.001306796 -0.000384816 -0.001833042 4 1 -0.000881044 0.000177342 0.001301627 5 1 -0.000560995 -0.000293401 0.001036323 6 6 -0.003845497 -0.000250208 0.001215976 7 1 0.001165050 -0.000375525 -0.000695866 8 1 0.000671767 0.000408059 -0.000761860 9 6 0.001873128 0.003739130 -0.001305796 10 1 -0.000065498 -0.000831578 0.000303796 11 1 -0.001215828 -0.000694393 0.000402148 12 6 -0.000841094 -0.002636308 -0.000818816 13 1 -0.000479975 0.000687468 -0.000338097 14 6 -0.000942236 0.001395501 0.000537002 15 1 0.001260128 -0.000431987 -0.000132434 16 1 0.000348600 -0.000900914 0.000455188 ------------------------------------------------------------------- Cartesian Forces: Max 0.003845497 RMS 0.001240283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002261036 RMS 0.000768861 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=-1.04303002D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.02752 -0.02752 Iteration 1 RMS(Cart)= 0.07874426 RMS(Int)= 0.00201715 Iteration 2 RMS(Cart)= 0.00321656 RMS(Int)= 0.00005667 Iteration 3 RMS(Cart)= 0.00000286 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 2.03636 -0.00058 0.00000 -0.00130 -0.00130 2.03506 R2 2.48813 -0.00061 0.00005 -0.00201 -0.00196 2.48618 R3 2.85196 0.00226 -0.00011 0.00509 0.00498 2.85694 R4 2.02932 -0.00090 -0.00001 -0.00193 -0.00193 2.02739 R5 2.02902 -0.00018 -0.00001 -0.00040 -0.00041 2.02861 R6 2.05515 0.00023 0.00005 0.00144 0.00149 2.05664 R7 2.05681 -0.00082 -0.00002 -0.00194 -0.00196 2.05485 R8 2.91191 0.00094 -0.00006 0.00248 0.00242 2.91434 R9 2.05128 -0.00082 0.00004 -0.00129 -0.00125 2.05004 R10 2.05526 -0.00087 0.00002 -0.00189 -0.00187 2.05339 R11 2.84724 0.00119 -0.00032 0.00182 0.00150 2.84874 R12 2.03735 -0.00057 0.00002 -0.00119 -0.00117 2.03618 R13 2.48668 -0.00061 0.00000 -0.00197 -0.00198 2.48470 R14 2.03178 -0.00033 0.00000 -0.00075 -0.00076 2.03102 R15 2.02897 -0.00015 0.00001 -0.00034 -0.00033 2.02864 A1 2.07715 -0.00086 -0.00004 -0.00344 -0.00362 2.07353 A2 1.99435 0.00010 0.00003 -0.00001 -0.00012 1.99423 A3 2.21165 0.00077 0.00003 0.00372 0.00361 2.21526 A4 2.14683 -0.00026 0.00002 -0.00094 -0.00113 2.14571 A5 2.12200 -0.00098 0.00010 -0.00508 -0.00519 2.11681 A6 2.01415 0.00127 -0.00013 0.00673 0.00639 2.02054 A7 1.89899 -0.00091 0.00011 -0.00517 -0.00507 1.89392 A8 1.90075 -0.00064 -0.00007 -0.00420 -0.00426 1.89649 A9 2.00614 0.00189 0.00025 0.00741 0.00767 2.01381 A10 1.84601 0.00085 -0.00037 0.00628 0.00591 1.85191 A11 1.90601 -0.00051 0.00007 -0.00084 -0.00076 1.90525 A12 1.89925 -0.00075 -0.00005 -0.00346 -0.00350 1.89575 A13 1.91409 0.00013 -0.00008 -0.00105 -0.00113 1.91296 A14 1.89938 0.00069 0.00006 0.00379 0.00382 1.90320 A15 1.94963 -0.00160 0.00003 -0.00987 -0.00986 1.93978 A16 1.87347 0.00018 -0.00005 0.00739 0.00733 1.88080 A17 1.91641 0.00062 0.00013 0.00364 0.00376 1.92017 A18 1.90919 0.00004 -0.00009 -0.00322 -0.00332 1.90588 A19 2.00738 0.00159 -0.00015 0.00664 0.00642 2.01379 A20 2.18840 -0.00183 0.00013 -0.00679 -0.00673 2.18167 A21 2.08740 0.00025 0.00002 0.00023 0.00018 2.08758 A22 2.13399 -0.00099 0.00006 -0.00529 -0.00523 2.12877 A23 2.12991 -0.00049 0.00005 -0.00244 -0.00239 2.12752 A24 2.01928 0.00148 -0.00011 0.00773 0.00761 2.02690 D1 3.11761 0.00115 -0.00100 0.04667 0.04564 -3.11993 D2 -0.00177 -0.00013 -0.00005 0.00570 0.00564 0.00387 D3 -0.01336 0.00063 0.00041 0.01387 0.01429 0.00094 D4 -3.13274 -0.00064 0.00137 -0.02709 -0.02571 3.12474 D5 -0.94899 -0.00035 -0.00499 -0.05794 -0.06295 -1.01194 D6 1.05531 -0.00017 -0.00540 -0.05552 -0.06093 0.99439 D7 -3.09217 -0.00032 -0.00534 -0.05807 -0.06343 3.12759 D8 2.18241 0.00014 -0.00635 -0.02650 -0.03284 2.14957 D9 -2.09647 0.00031 -0.00676 -0.02407 -0.03081 -2.12728 D10 0.03923 0.00017 -0.00670 -0.02663 -0.03331 0.00592 D11 -1.09270 -0.00016 -0.00094 0.06747 0.06654 -1.02617 D12 0.95193 0.00053 -0.00102 0.07796 0.07695 1.02888 D13 3.06166 0.00003 -0.00107 0.07020 0.06912 3.13078 D14 3.05107 0.00008 -0.00131 0.06964 0.06833 3.11940 D15 -1.18748 0.00077 -0.00139 0.08013 0.07874 -1.10873 D16 0.92225 0.00027 -0.00144 0.07236 0.07091 0.99316 D17 1.04381 -0.00025 -0.00089 0.06452 0.06363 1.10744 D18 3.08845 0.00044 -0.00096 0.07500 0.07404 -3.12070 D19 -1.08501 -0.00005 -0.00102 0.06724 0.06621 -1.01880 D20 -1.05350 -0.00012 -0.00712 -0.10002 -0.10714 -1.16063 D21 2.09243 -0.00040 -0.00730 -0.12266 -0.12999 1.96243 D22 3.10221 0.00036 -0.00713 -0.09458 -0.10169 3.00052 D23 -0.03506 0.00007 -0.00731 -0.11722 -0.12455 -0.15960 D24 1.05051 -0.00024 -0.00709 -0.10377 -0.11083 0.93968 D25 -2.08675 -0.00053 -0.00727 -0.12641 -0.13369 -2.22044 D26 -0.01167 0.00053 0.00032 0.02683 0.02713 0.01546 D27 3.13012 0.00050 0.00020 0.02469 0.02487 -3.12820 D28 3.13443 0.00023 0.00013 0.00322 0.00337 3.13780 D29 -0.00696 0.00020 0.00001 0.00108 0.00111 -0.00586 Item Value Threshold Converged? Maximum Force 0.002261 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.261384 0.001800 NO RMS Displacement 0.078759 0.001200 NO Predicted change in Energy=-2.623119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552024 1.233840 -1.169430 2 1 0 0.778090 0.825839 -0.198780 3 6 0 1.470837 1.943383 -1.788469 4 1 0 1.310082 2.396467 -2.747570 5 1 0 2.433468 2.116483 -1.346011 6 6 0 -0.844572 0.928917 -1.661529 7 1 0 -0.972799 -0.151457 -1.689857 8 1 0 -1.559539 1.298495 -0.930341 9 6 0 -1.202544 1.517535 -3.041301 10 1 0 -1.098742 2.597060 -3.014537 11 1 0 -0.504756 1.135674 -3.781562 12 6 0 -2.606342 1.143947 -3.444174 13 1 0 -2.769760 0.095354 -3.630614 14 6 0 -3.608438 1.987710 -3.556841 15 1 0 -3.488955 3.040470 -3.376410 16 1 0 -4.593292 1.664679 -3.836365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076909 0.000000 3 C 1.315628 2.062987 0.000000 4 H 2.101637 3.040760 1.072848 0.000000 5 H 2.085682 2.392108 1.073495 1.817898 0.000000 6 C 1.511827 2.187074 2.531082 2.824132 3.500773 7 H 2.124848 2.498806 3.220161 3.580813 4.106634 8 H 2.126039 2.494613 3.214878 3.569676 4.097071 9 C 2.581258 3.532886 2.982935 2.678076 4.056271 10 H 2.826272 3.819451 2.921176 2.431860 3.935916 11 H 2.819514 3.818118 2.920237 2.439749 3.940439 12 C 3.893304 4.699804 4.472566 4.170424 5.545070 13 H 4.288104 4.989824 4.979094 4.766551 6.031415 14 C 4.855667 5.645188 5.378488 5.001384 6.434981 15 H 4.946129 5.762777 5.322095 4.882719 6.328615 16 H 5.811407 6.541210 6.406654 6.047381 7.468692 6 7 8 9 10 6 C 0.000000 7 H 1.088326 0.000000 8 H 1.087382 1.738818 0.000000 9 C 1.542201 2.159796 2.152109 0.000000 10 H 2.162853 3.053684 2.498495 1.084834 0.000000 11 H 2.157027 2.500201 3.044428 1.086606 1.754080 12 C 2.515530 2.724731 2.727460 1.507489 2.137518 13 H 2.877234 2.656412 3.194317 2.196829 3.070893 14 C 3.514570 3.874049 3.401692 2.505029 2.638935 15 H 3.793710 4.400443 3.569367 2.767545 2.457781 16 H 4.395925 4.584083 4.216957 3.485822 3.708992 11 12 13 14 15 11 H 0.000000 12 C 2.128512 0.000000 13 H 2.497057 1.077502 0.000000 14 C 3.226346 1.314849 2.071191 0.000000 15 H 3.563403 2.092940 3.042296 1.074771 0.000000 16 H 4.122982 2.091160 2.414619 1.073509 1.823162 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.993845 -0.463453 -0.183233 2 1 0 -2.626658 -1.291768 -0.453743 3 6 0 -2.539393 0.721318 -0.011267 4 1 0 -1.969611 1.595097 0.239454 5 1 0 -3.595438 0.871594 -0.132011 6 6 0 -0.527824 -0.813900 -0.066662 7 1 0 -0.419064 -1.603105 0.674809 8 1 0 -0.195591 -1.239068 -1.010724 9 6 0 0.404837 0.358039 0.300881 10 1 0 0.318732 1.139863 -0.446248 11 1 0 0.091800 0.774746 1.254336 12 6 0 1.837333 -0.099543 0.406223 13 1 0 2.047094 -0.777898 1.216684 14 6 0 2.803381 0.251357 -0.413807 15 1 0 2.635863 0.922486 -1.236398 16 1 0 3.805942 -0.114848 -0.298969 --------------------------------------------------------------------- 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 215.4371732600 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_anti.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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 -0.000422730 0.000710992 0.001073250 2 1 0.000207495 -0.000745863 -0.000385525 3 6 0.000613171 0.001776270 -0.000465986 4 1 -0.000101612 -0.000794230 -0.000312722 5 1 0.000057017 -0.000542526 0.000047548 6 6 -0.001540643 -0.001396316 0.001213277 7 1 0.000202941 0.000267533 -0.000378123 8 1 0.000329395 0.000251644 -0.000403793 9 6 0.002013939 0.001535418 -0.001344792 10 1 -0.000424467 -0.000584971 0.000192606 11 1 0.000197858 0.000313547 0.000522127 12 6 -0.000190115 -0.002308670 0.000453803 13 1 -0.000063769 0.000337395 -0.000013205 14 6 -0.001382453 0.001467977 -0.000175229 15 1 0.000381567 -0.000074803 -0.000090152 16 1 0.000122408 -0.000213396 0.000066916 ------------------------------------------------------------------- Cartesian Forces: Max 0.002308670 RMS 0.000828650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001443614 RMS 0.000433279 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=-3.35019212D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74022 0.24639 0.01339 Iteration 1 RMS(Cart)= 0.02206269 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 2.03506 -0.00002 0.00034 -0.00070 -0.00037 2.03469 R2 2.48618 0.00098 0.00048 0.00136 0.00185 2.48802 R3 2.85694 0.00039 -0.00124 0.00407 0.00282 2.85976 R4 2.02739 -0.00004 0.00051 -0.00095 -0.00045 2.02694 R5 2.02861 -0.00002 0.00011 -0.00025 -0.00014 2.02847 R6 2.05664 -0.00028 -0.00041 -0.00049 -0.00091 2.05573 R7 2.05485 -0.00040 0.00052 -0.00184 -0.00133 2.05353 R8 2.91434 0.00038 -0.00060 0.00213 0.00153 2.91587 R9 2.05004 -0.00062 0.00030 -0.00218 -0.00187 2.04816 R10 2.05339 -0.00034 0.00048 -0.00179 -0.00131 2.05207 R11 2.84874 0.00119 -0.00023 0.00511 0.00488 2.85362 R12 2.03618 -0.00032 0.00029 -0.00130 -0.00101 2.03518 R13 2.48470 0.00144 0.00052 0.00211 0.00263 2.48733 R14 2.03102 -0.00005 0.00020 -0.00047 -0.00027 2.03075 R15 2.02864 -0.00007 0.00008 -0.00034 -0.00026 2.02838 A1 2.07353 0.00034 0.00096 -0.00009 0.00086 2.07439 A2 1.99423 0.00015 0.00002 0.00119 0.00119 1.99542 A3 2.21526 -0.00049 -0.00095 -0.00092 -0.00189 2.21337 A4 2.14571 -0.00032 0.00028 -0.00225 -0.00196 2.14375 A5 2.11681 -0.00015 0.00130 -0.00321 -0.00190 2.11492 A6 2.02054 0.00048 -0.00160 0.00557 0.00398 2.02452 A7 1.89392 0.00025 0.00126 -0.00286 -0.00161 1.89231 A8 1.89649 0.00039 0.00114 0.00145 0.00259 1.89908 A9 2.01381 -0.00089 -0.00211 -0.00168 -0.00381 2.01000 A10 1.85191 0.00014 -0.00136 0.00657 0.00522 1.85713 A11 1.90525 0.00006 0.00016 -0.00234 -0.00219 1.90306 A12 1.89575 0.00012 0.00094 -0.00036 0.00057 1.89632 A13 1.91296 0.00033 0.00033 -0.00014 0.00018 1.91314 A14 1.90320 -0.00007 -0.00102 0.00078 -0.00023 1.90297 A15 1.93978 -0.00095 0.00255 -0.00764 -0.00509 1.93469 A16 1.88080 -0.00006 -0.00188 0.00438 0.00250 1.88331 A17 1.92017 0.00010 -0.00104 -0.00020 -0.00125 1.91892 A18 1.90588 0.00069 0.00090 0.00322 0.00412 1.91000 A19 2.01379 0.00051 -0.00159 0.00542 0.00385 2.01764 A20 2.18167 -0.00076 0.00168 -0.00625 -0.00454 2.17713 A21 2.08758 0.00025 -0.00006 0.00075 0.00071 2.08829 A22 2.12877 -0.00033 0.00133 -0.00404 -0.00272 2.12605 A23 2.12752 -0.00008 0.00060 -0.00164 -0.00105 2.12647 A24 2.02690 0.00041 -0.00192 0.00568 0.00376 2.03066 D1 -3.11993 -0.00092 -0.01137 -0.00954 -0.02091 -3.14084 D2 0.00387 0.00011 -0.00144 -0.00164 -0.00307 0.00080 D3 0.00094 -0.00037 -0.00391 0.00158 -0.00233 -0.00140 D4 3.12474 0.00066 0.00601 0.00949 0.01550 3.14024 D5 -1.01194 -0.00003 0.01878 0.00073 0.01952 -0.99242 D6 0.99439 0.00048 0.01846 0.00774 0.02620 1.02059 D7 3.12759 0.00031 0.01908 0.00721 0.02629 -3.12931 D8 2.14957 -0.00056 0.01162 -0.00995 0.00167 2.15124 D9 -2.12728 -0.00005 0.01129 -0.00294 0.00835 -2.11894 D10 0.00592 -0.00021 0.01191 -0.00347 0.00843 0.01435 D11 -1.02617 -0.00029 -0.01683 -0.01194 -0.02876 -1.05493 D12 1.02888 -0.00021 -0.01950 -0.00627 -0.02577 1.00312 D13 3.13078 0.00000 -0.01743 -0.00655 -0.02399 3.10680 D14 3.11940 -0.00003 -0.01711 -0.00514 -0.02226 3.09714 D15 -1.10873 0.00004 -0.01978 0.00052 -0.01926 -1.12800 D16 0.99316 0.00025 -0.01772 0.00024 -0.01748 0.97568 D17 1.10744 -0.00030 -0.01610 -0.01149 -0.02759 1.07985 D18 -3.12070 -0.00023 -0.01877 -0.00583 -0.02459 3.13789 D19 -1.01880 -0.00002 -0.01670 -0.00611 -0.02281 -1.04161 D20 -1.16063 0.00009 0.03129 -0.00160 0.02970 -1.13093 D21 1.96243 0.00015 0.03732 -0.00642 0.03092 1.99335 D22 3.00052 0.00025 0.02988 0.00380 0.03368 3.03420 D23 -0.15960 0.00031 0.03591 -0.00102 0.03489 -0.12471 D24 0.93968 -0.00015 0.03224 -0.00334 0.02889 0.96857 D25 -2.22044 -0.00009 0.03827 -0.00816 0.03010 -2.19034 D26 0.01546 0.00011 -0.00721 0.01148 0.00428 0.01974 D27 -3.12820 0.00003 -0.00656 0.00886 0.00231 -3.12589 D28 3.13780 0.00017 -0.00094 0.00651 0.00557 -3.13982 D29 -0.00586 0.00009 -0.00029 0.00389 0.00359 -0.00227 Item Value Threshold Converged? Maximum Force 0.001444 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.077135 0.001800 NO RMS Displacement 0.022119 0.001200 NO Predicted change in Energy=-6.598082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556156 1.228804 -1.169337 2 1 0 0.795894 0.795621 -0.213203 3 6 0 1.471838 1.941405 -1.791571 4 1 0 1.301514 2.401921 -2.745201 5 1 0 2.443946 2.093567 -1.362517 6 6 0 -0.847649 0.935331 -1.652393 7 1 0 -0.980169 -0.143806 -1.688621 8 1 0 -1.556111 1.307044 -0.917013 9 6 0 -1.206167 1.532939 -3.029061 10 1 0 -1.120590 2.612707 -2.990424 11 1 0 -0.499314 1.168248 -3.768359 12 6 0 -2.606464 1.141425 -3.436742 13 1 0 -2.765398 0.089531 -3.604439 14 6 0 -3.610194 1.981702 -3.574398 15 1 0 -3.490343 3.037997 -3.417228 16 1 0 -4.592183 1.649962 -3.853281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076714 0.000000 3 C 1.316606 2.064211 0.000000 4 H 2.101216 3.040865 1.072611 0.000000 5 H 2.085399 2.392000 1.073422 1.819903 0.000000 6 C 1.513320 2.189068 2.532109 2.822059 3.501448 7 H 2.124620 2.492746 3.220411 3.578151 4.103261 8 H 2.128722 2.507753 3.214925 3.564694 4.100921 9 C 2.580088 3.532837 2.978244 2.669114 4.051543 10 H 2.836022 3.832449 2.934038 2.443594 3.952911 11 H 2.805816 3.802045 2.896706 2.410764 3.912425 12 C 3.892419 4.699661 4.469799 4.164057 5.542168 13 H 4.273217 4.968082 4.966900 4.756596 6.014951 14 C 4.869255 5.667277 5.385828 4.998902 6.446514 15 H 4.969944 5.802228 5.335589 4.880380 6.350557 16 H 5.821195 6.558310 6.411547 6.043918 7.477151 6 7 8 9 10 6 C 0.000000 7 H 1.087847 0.000000 8 H 1.086680 1.741279 0.000000 9 C 1.543011 2.158548 2.152727 0.000000 10 H 2.162964 3.051684 2.488668 1.083842 0.000000 11 H 2.157058 2.505597 3.044053 1.085911 1.754317 12 C 2.513922 2.711564 2.734905 1.510072 2.138151 13 H 2.864196 2.629039 3.188569 2.201293 3.073894 14 C 3.524294 3.871817 3.425801 2.505619 2.633879 15 H 3.810469 4.406010 3.603960 2.762848 2.445151 16 H 4.401833 4.577116 4.237569 3.486851 3.704504 11 12 13 14 15 11 H 0.000000 12 C 2.133253 0.000000 13 H 2.515082 1.076969 0.000000 14 C 3.221320 1.316241 2.072413 0.000000 15 H 3.544786 2.092513 3.042046 1.074628 0.000000 16 H 4.121993 2.091696 2.415369 1.073373 1.825057 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.998178 -0.462674 -0.179019 2 1 0 -2.638385 -1.293945 -0.420753 3 6 0 -2.538064 0.725468 -0.004972 4 1 0 -1.960911 1.596685 0.236625 5 1 0 -3.596982 0.873875 -0.099328 6 6 0 -0.529842 -0.815027 -0.079133 7 1 0 -0.414864 -1.601902 0.663173 8 1 0 -0.205566 -1.237077 -1.026547 9 6 0 0.403464 0.359057 0.283291 10 1 0 0.329697 1.129939 -0.475005 11 1 0 0.082472 0.788045 1.227821 12 6 0 1.833993 -0.109161 0.404434 13 1 0 2.030505 -0.802637 1.204645 14 6 0 2.812924 0.255460 -0.396337 15 1 0 2.656254 0.946234 -1.204490 16 1 0 3.811997 -0.117950 -0.275726 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5586617 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 215.3697448960 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_anti.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690968086 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 0.000075790 0.000184286 -0.000195526 2 1 -0.000049121 -0.000014398 0.000099664 3 6 -0.000131667 -0.000168837 0.000103190 4 1 -0.000018182 0.000015014 -0.000022167 5 1 -0.000000183 0.000024995 -0.000017639 6 6 0.000201429 -0.000386242 0.000325624 7 1 0.000015710 0.000078815 0.000014778 8 1 0.000025686 0.000011260 -0.000081147 9 6 -0.000084761 -0.000058808 -0.000446960 10 1 -0.000161396 0.000008177 -0.000059004 11 1 0.000082688 -0.000001985 0.000079760 12 6 -0.000286499 0.000419783 0.000170486 13 1 0.000157802 0.000007456 0.000091264 14 6 0.000229920 -0.000132336 -0.000121799 15 1 -0.000057949 -0.000032388 0.000109321 16 1 0.000000731 0.000045207 -0.000049846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446960 RMS 0.000154027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328890 RMS 0.000086979 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=-1.31489344D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91460 0.06007 0.02966 -0.00432 Iteration 1 RMS(Cart)= 0.00454505 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 2.03469 0.00008 0.00006 0.00017 0.00023 2.03493 R2 2.48802 -0.00020 -0.00010 -0.00038 -0.00048 2.48754 R3 2.85976 -0.00012 -0.00038 0.00001 -0.00038 2.85939 R4 2.02694 0.00003 0.00009 -0.00002 0.00006 2.02700 R5 2.02847 0.00000 0.00002 -0.00001 0.00001 2.02848 R6 2.05573 -0.00008 0.00005 -0.00019 -0.00014 2.05559 R7 2.05353 -0.00007 0.00016 -0.00028 -0.00012 2.05341 R8 2.91587 0.00033 -0.00020 0.00136 0.00116 2.91703 R9 2.04816 -0.00001 0.00020 -0.00023 -0.00003 2.04814 R10 2.05207 0.00000 0.00016 -0.00012 0.00004 2.05211 R11 2.85362 -0.00017 -0.00051 0.00001 -0.00049 2.85313 R12 2.03518 -0.00004 0.00012 -0.00023 -0.00011 2.03506 R13 2.48733 -0.00020 -0.00018 -0.00027 -0.00045 2.48689 R14 2.03075 -0.00002 0.00004 -0.00008 -0.00004 2.03072 R15 2.02838 0.00000 0.00003 -0.00002 0.00001 2.02839 A1 2.07439 0.00009 0.00001 0.00039 0.00040 2.07479 A2 1.99542 -0.00003 -0.00009 -0.00036 -0.00045 1.99497 A3 2.21337 -0.00006 0.00007 -0.00003 0.00005 2.21342 A4 2.14375 -0.00003 0.00020 -0.00035 -0.00014 2.14361 A5 2.11492 0.00005 0.00031 -0.00007 0.00025 2.11516 A6 2.02452 -0.00001 -0.00052 0.00041 -0.00010 2.02441 A7 1.89231 0.00002 0.00028 0.00018 0.00046 1.89278 A8 1.89908 0.00003 -0.00012 -0.00012 -0.00025 1.89884 A9 2.01000 -0.00006 0.00017 -0.00039 -0.00022 2.00978 A10 1.85713 0.00000 -0.00065 0.00105 0.00040 1.85753 A11 1.90306 0.00006 0.00022 0.00044 0.00066 1.90372 A12 1.89632 -0.00006 0.00003 -0.00103 -0.00100 1.89532 A13 1.91314 0.00010 0.00000 0.00039 0.00039 1.91353 A14 1.90297 -0.00012 -0.00007 -0.00035 -0.00042 1.90255 A15 1.93469 0.00006 0.00069 -0.00063 0.00006 1.93475 A16 1.88331 0.00003 -0.00041 0.00072 0.00031 1.88362 A17 1.91892 -0.00018 0.00003 -0.00187 -0.00183 1.91709 A18 1.91000 0.00012 -0.00028 0.00179 0.00151 1.91151 A19 2.01764 -0.00022 -0.00052 -0.00075 -0.00126 2.01637 A20 2.17713 0.00010 0.00058 -0.00008 0.00050 2.17763 A21 2.08829 0.00012 -0.00006 0.00086 0.00079 2.08909 A22 2.12605 0.00001 0.00037 -0.00034 0.00004 2.12609 A23 2.12647 0.00004 0.00016 0.00011 0.00026 2.12674 A24 2.03066 -0.00005 -0.00053 0.00023 -0.00030 2.03036 D1 -3.14084 0.00001 0.00047 -0.00035 0.00012 -3.14072 D2 0.00080 0.00000 0.00011 -0.00020 -0.00008 0.00071 D3 -0.00140 0.00000 -0.00010 -0.00020 -0.00029 -0.00169 D4 3.14024 -0.00002 -0.00046 -0.00004 -0.00050 3.13974 D5 -0.99242 -0.00002 -0.00086 -0.00886 -0.00972 -1.00214 D6 1.02059 0.00001 -0.00154 -0.00758 -0.00913 1.01146 D7 -3.12931 -0.00008 -0.00148 -0.00930 -0.01078 -3.14008 D8 2.15124 -0.00001 -0.00031 -0.00901 -0.00932 2.14192 D9 -2.11894 0.00002 -0.00099 -0.00773 -0.00873 -2.12767 D10 0.01435 -0.00007 -0.00093 -0.00945 -0.01038 0.00397 D11 -1.05493 -0.00001 0.00062 0.00345 0.00407 -1.05086 D12 1.00312 0.00001 0.00009 0.00434 0.00443 1.00755 D13 3.10680 0.00012 0.00013 0.00594 0.00607 3.11287 D14 3.09714 -0.00005 -0.00004 0.00315 0.00311 3.10025 D15 -1.12800 -0.00003 -0.00057 0.00404 0.00347 -1.12453 D16 0.97568 0.00008 -0.00053 0.00564 0.00511 0.98079 D17 1.07985 -0.00005 0.00060 0.00222 0.00283 1.08267 D18 3.13789 -0.00003 0.00007 0.00311 0.00319 3.14108 D19 -1.04161 0.00007 0.00011 0.00471 0.00482 -1.03679 D20 -1.13093 0.00001 -0.00094 0.00315 0.00220 -1.12873 D21 1.99335 0.00005 -0.00049 0.00493 0.00443 1.99778 D22 3.03420 -0.00003 -0.00142 0.00431 0.00289 3.03709 D23 -0.12471 0.00000 -0.00097 0.00610 0.00512 -0.11959 D24 0.96857 -0.00002 -0.00077 0.00347 0.00270 0.97127 D25 -2.19034 0.00001 -0.00033 0.00525 0.00493 -2.18541 D26 0.01974 -0.00012 -0.00100 -0.00348 -0.00448 0.01526 D27 -3.12589 -0.00006 -0.00080 -0.00168 -0.00248 -3.12837 D28 -3.13982 -0.00009 -0.00054 -0.00164 -0.00218 3.14118 D29 -0.00227 -0.00003 -0.00033 0.00015 -0.00018 -0.00245 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.016250 0.001800 NO RMS Displacement 0.004542 0.001200 NO Predicted change in Energy=-2.772270D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555599 1.230699 -1.168346 2 1 0 0.792847 0.804220 -0.208447 3 6 0 1.471713 1.940567 -1.792525 4 1 0 1.303267 2.394346 -2.749748 5 1 0 2.442298 2.097589 -1.361768 6 6 0 -0.846214 0.931857 -1.653268 7 1 0 -0.974212 -0.147660 -1.692073 8 1 0 -1.556826 1.299352 -0.917932 9 6 0 -1.206524 1.532352 -3.028898 10 1 0 -1.122332 2.612142 -2.988313 11 1 0 -0.499728 1.169627 -3.769247 12 6 0 -2.607389 1.142489 -3.435244 13 1 0 -2.766418 0.090558 -3.602230 14 6 0 -3.609852 1.983605 -3.574734 15 1 0 -3.489565 3.039631 -3.416224 16 1 0 -4.591901 1.653022 -3.854793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076837 0.000000 3 C 1.316349 2.064327 0.000000 4 H 2.100931 3.040927 1.072644 0.000000 5 H 2.085316 2.392413 1.073426 1.819875 0.000000 6 C 1.513122 2.188680 2.531733 2.821597 3.501174 7 H 2.124732 2.495940 3.217659 3.573147 4.101559 8 H 2.128324 2.503895 3.216849 3.568570 4.102093 9 C 2.580257 3.533073 2.977954 2.668334 4.051261 10 H 2.834805 3.829380 2.934279 2.447014 3.951835 11 H 2.807513 3.805728 2.896266 2.406263 3.913129 12 C 3.892442 4.699814 4.469287 4.162965 5.541738 13 H 4.273115 4.969451 4.965815 4.753577 6.014862 14 C 4.869143 5.666268 5.385204 4.998805 6.445055 15 H 4.968756 5.798788 5.334661 4.881784 6.347852 16 H 5.821693 6.558339 6.411165 6.043483 7.476146 6 7 8 9 10 6 C 0.000000 7 H 1.087771 0.000000 8 H 1.086619 1.741429 0.000000 9 C 1.543624 2.159516 2.152481 0.000000 10 H 2.163780 3.052652 2.489715 1.083827 0.000000 11 H 2.157302 2.505001 3.043728 1.085932 1.754521 12 C 2.514267 2.714847 2.732242 1.509813 2.136591 13 H 2.862415 2.630104 3.182727 2.200170 3.072181 14 C 3.526457 3.877280 3.426618 2.505504 2.631863 15 H 3.812876 4.411181 3.606315 2.763003 2.443285 16 H 4.404197 4.583392 4.238149 3.486752 3.702513 11 12 13 14 15 11 H 0.000000 12 C 2.134135 0.000000 13 H 2.515983 1.076909 0.000000 14 C 3.220756 1.316004 2.072622 0.000000 15 H 3.544103 2.092306 3.042132 1.074609 0.000000 16 H 4.121513 2.091638 2.416085 1.073377 1.824876 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.998134 -0.461584 -0.181658 2 1 0 -2.637751 -1.291035 -0.431615 3 6 0 -2.537380 0.726051 -0.004136 4 1 0 -1.960334 1.595136 0.245408 5 1 0 -3.595524 0.876626 -0.103652 6 6 0 -0.530982 -0.816311 -0.075972 7 1 0 -0.419297 -1.600606 0.669450 8 1 0 -0.204724 -1.241864 -1.021065 9 6 0 0.403729 0.358306 0.283702 10 1 0 0.330698 1.127741 -0.476113 11 1 0 0.083178 0.789180 1.227546 12 6 0 1.834087 -0.110109 0.402847 13 1 0 2.030044 -0.804323 1.202473 14 6 0 2.812946 0.256630 -0.396654 15 1 0 2.655625 0.946742 -1.205221 16 1 0 3.812496 -0.115495 -0.275988 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5504731 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 215.3740621825 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_anti.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 -0.000089570 -0.000032919 0.000100903 2 1 0.000002866 0.000001804 0.000002990 3 6 0.000095826 0.000038572 -0.000062982 4 1 -0.000008624 0.000023942 0.000006643 5 1 0.000001436 -0.000005172 -0.000018998 6 6 0.000023179 0.000016292 0.000080302 7 1 -0.000024509 0.000040530 -0.000033395 8 1 0.000025626 -0.000029264 -0.000010824 9 6 -0.000059905 0.000020417 -0.000006113 10 1 0.000079529 0.000010123 0.000057710 11 1 -0.000091166 -0.000011137 -0.000020059 12 6 0.000101789 -0.000095580 -0.000139467 13 1 -0.000018977 -0.000024999 0.000009390 14 6 -0.000039141 0.000032514 0.000062244 15 1 -0.000004283 0.000008083 -0.000030584 16 1 0.000005926 0.000006792 0.000002240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139467 RMS 0.000049475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128332 RMS 0.000034266 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=-1.76298788D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83039 0.15815 0.00948 0.00126 0.00072 Iteration 1 RMS(Cart)= 0.00068175 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 2.03493 0.00000 -0.00003 0.00006 0.00002 2.03495 R2 2.48754 0.00013 0.00006 0.00011 0.00017 2.48771 R3 2.85939 0.00002 0.00002 -0.00002 0.00001 2.85939 R4 2.02700 0.00001 0.00000 0.00002 0.00002 2.02702 R5 2.02848 -0.00001 0.00000 -0.00002 -0.00002 2.02847 R6 2.05559 -0.00004 0.00003 -0.00012 -0.00009 2.05550 R7 2.05341 -0.00003 0.00004 -0.00012 -0.00008 2.05333 R8 2.91703 0.00004 -0.00022 0.00041 0.00020 2.91722 R9 2.04814 0.00002 0.00003 0.00002 0.00004 2.04818 R10 2.05211 -0.00004 0.00001 -0.00010 -0.00009 2.05203 R11 2.85313 0.00000 0.00003 -0.00008 -0.00004 2.85309 R12 2.03506 0.00003 0.00003 0.00002 0.00005 2.03512 R13 2.48689 0.00006 0.00005 0.00001 0.00006 2.48695 R14 2.03072 0.00000 0.00001 -0.00001 0.00000 2.03072 R15 2.02839 -0.00001 0.00000 -0.00002 -0.00002 2.02837 A1 2.07479 0.00001 -0.00007 0.00015 0.00008 2.07487 A2 1.99497 0.00002 0.00006 0.00000 0.00006 1.99503 A3 2.21342 -0.00003 0.00001 -0.00014 -0.00014 2.21328 A4 2.14361 -0.00001 0.00005 -0.00009 -0.00004 2.14356 A5 2.11516 0.00002 -0.00001 0.00013 0.00012 2.11528 A6 2.02441 -0.00001 -0.00004 -0.00004 -0.00007 2.02434 A7 1.89278 0.00004 -0.00005 0.00029 0.00024 1.89302 A8 1.89884 -0.00001 0.00002 0.00000 0.00002 1.89886 A9 2.00978 -0.00001 0.00006 -0.00008 -0.00002 2.00975 A10 1.85753 0.00000 -0.00013 0.00004 -0.00009 1.85745 A11 1.90372 -0.00004 -0.00009 -0.00024 -0.00033 1.90339 A12 1.89532 0.00003 0.00017 0.00000 0.00017 1.89549 A13 1.91353 -0.00009 -0.00006 -0.00030 -0.00037 1.91317 A14 1.90255 0.00004 0.00007 0.00004 0.00010 1.90265 A15 1.93475 0.00007 0.00007 0.00024 0.00031 1.93506 A16 1.88362 0.00002 -0.00009 0.00012 0.00002 1.88364 A17 1.91709 0.00007 0.00031 0.00028 0.00059 1.91768 A18 1.91151 -0.00010 -0.00029 -0.00038 -0.00067 1.91084 A19 2.01637 0.00003 0.00016 -0.00014 0.00002 2.01639 A20 2.17763 -0.00003 -0.00002 -0.00006 -0.00008 2.17755 A21 2.08909 0.00001 -0.00014 0.00019 0.00005 2.08914 A22 2.12609 0.00001 0.00003 0.00005 0.00008 2.12617 A23 2.12674 0.00000 -0.00003 0.00004 0.00001 2.12675 A24 2.03036 -0.00001 0.00000 -0.00009 -0.00010 2.03026 D1 -3.14072 0.00002 0.00015 0.00010 0.00026 -3.14046 D2 0.00071 0.00001 0.00004 0.00001 0.00005 0.00076 D3 -0.00169 0.00003 0.00004 0.00091 0.00095 -0.00074 D4 3.13974 0.00002 -0.00008 0.00081 0.00074 3.14047 D5 -1.00214 -0.00001 0.00168 -0.00111 0.00057 -1.00157 D6 1.01146 0.00000 0.00151 -0.00091 0.00060 1.01206 D7 -3.14008 0.00003 0.00179 -0.00096 0.00083 -3.13926 D8 2.14192 -0.00002 0.00179 -0.00189 -0.00010 2.14182 D9 -2.12767 -0.00001 0.00162 -0.00168 -0.00006 -2.12773 D10 0.00397 0.00002 0.00190 -0.00174 0.00017 0.00414 D11 -1.05086 0.00003 -0.00047 0.00128 0.00081 -1.05004 D12 1.00755 0.00002 -0.00058 0.00127 0.00069 1.00824 D13 3.11287 -0.00004 -0.00086 0.00098 0.00012 3.11298 D14 3.10025 0.00002 -0.00037 0.00115 0.00077 3.10103 D15 -1.12453 0.00001 -0.00049 0.00114 0.00065 -1.12388 D16 0.98079 -0.00005 -0.00077 0.00084 0.00007 0.98087 D17 1.08267 0.00003 -0.00027 0.00123 0.00096 1.08363 D18 3.14108 0.00002 -0.00038 0.00122 0.00084 -3.14127 D19 -1.03679 -0.00003 -0.00066 0.00092 0.00026 -1.03653 D20 -1.12873 -0.00001 -0.00032 0.00156 0.00124 -1.12748 D21 1.99778 -0.00003 -0.00066 0.00082 0.00017 1.99795 D22 3.03709 0.00002 -0.00049 0.00160 0.00111 3.03819 D23 -0.11959 0.00000 -0.00083 0.00086 0.00003 -0.11956 D24 0.97127 0.00002 -0.00039 0.00151 0.00113 0.97240 D25 -2.18541 0.00000 -0.00073 0.00078 0.00005 -2.18536 D26 0.01526 0.00004 0.00065 0.00042 0.00107 0.01633 D27 -3.12837 0.00001 0.00034 0.00008 0.00042 -3.12795 D28 3.14118 0.00002 0.00030 -0.00035 -0.00005 3.14114 D29 -0.00245 -0.00001 -0.00001 -0.00069 -0.00070 -0.00315 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002370 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-2.507532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555657 1.230708 -1.168180 2 1 0 0.793364 0.803580 -0.208669 3 6 0 1.471501 1.940982 -1.792486 4 1 0 1.302398 2.395545 -2.749232 5 1 0 2.442380 2.097729 -1.362311 6 6 0 -0.846136 0.931638 -1.653036 7 1 0 -0.974094 -0.147820 -1.692212 8 1 0 -1.556755 1.298752 -0.917582 9 6 0 -1.206621 1.532176 -3.028717 10 1 0 -1.121699 2.611924 -2.987937 11 1 0 -0.500298 1.169121 -3.769288 12 6 0 -2.607426 1.142479 -3.435345 13 1 0 -2.766827 0.090419 -3.601340 14 6 0 -3.609716 1.983816 -3.575045 15 1 0 -3.489107 3.039949 -3.417478 16 1 0 -4.591859 1.653398 -3.854930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076849 0.000000 3 C 1.316441 2.064468 0.000000 4 H 2.100999 3.041041 1.072655 0.000000 5 H 2.085459 2.392690 1.073418 1.819836 0.000000 6 C 1.513126 2.188734 2.531731 2.821501 3.501232 7 H 2.124873 2.495991 3.217776 3.573292 4.101661 8 H 2.128312 2.504159 3.216869 3.568284 4.102344 9 C 2.580330 3.533195 2.977873 2.668088 4.051169 10 H 2.834219 3.829087 2.933250 2.445413 3.950913 11 H 2.807952 3.805941 2.896810 2.407144 3.913465 12 C 3.892674 4.700177 4.469255 4.162649 5.541706 13 H 4.273105 4.969283 4.965880 4.753766 6.014847 14 C 4.869343 5.666794 5.384990 4.998035 6.444923 15 H 4.969186 5.799772 5.334413 4.880607 6.347757 16 H 5.821874 6.558814 6.410984 6.042815 7.476035 6 7 8 9 10 6 C 0.000000 7 H 1.087721 0.000000 8 H 1.086575 1.741297 0.000000 9 C 1.543727 2.159328 2.152666 0.000000 10 H 2.163621 3.052356 2.489993 1.083850 0.000000 11 H 2.157435 2.504608 3.043868 1.085885 1.754517 12 C 2.514601 2.714987 2.732666 1.509789 2.137014 13 H 2.862271 2.629719 3.182280 2.200182 3.072572 14 C 3.526836 3.877555 3.427254 2.505457 2.632384 15 H 3.813597 4.411768 3.607663 2.763015 2.443835 16 H 4.404511 4.583662 4.238590 3.486712 3.703034 11 12 13 14 15 11 H 0.000000 12 C 2.133592 0.000000 13 H 2.515742 1.076937 0.000000 14 C 3.220239 1.316036 2.072705 0.000000 15 H 3.543549 2.092384 3.042239 1.074611 0.000000 16 H 4.121011 2.091666 2.416186 1.073367 1.824815 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.998296 -0.461445 -0.181844 2 1 0 -2.638236 -1.290796 -0.431360 3 6 0 -2.537153 0.726411 -0.003942 4 1 0 -1.959639 1.595380 0.244975 5 1 0 -3.595308 0.877367 -0.102657 6 6 0 -0.531211 -0.816515 -0.076312 7 1 0 -0.419401 -1.600927 0.668896 8 1 0 -0.205089 -1.241933 -1.021463 9 6 0 0.403775 0.357859 0.283880 10 1 0 0.330003 1.127784 -0.475400 11 1 0 0.083825 0.788005 1.228207 12 6 0 1.834183 -0.110393 0.402773 13 1 0 2.030048 -0.805876 1.201356 14 6 0 2.812957 0.257055 -0.396560 15 1 0 2.655752 0.948376 -1.204119 16 1 0 3.812504 -0.115217 -0.276410 --------------------------------------------------------------------- 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 215.3697058738 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_anti.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 0.000012754 -0.000037059 -0.000004673 2 1 0.000002258 0.000013308 -0.000006791 3 6 0.000003924 0.000007188 -0.000004332 4 1 -0.000001260 -0.000005303 0.000003132 5 1 -0.000005243 0.000003108 0.000004778 6 6 -0.000023191 0.000022630 0.000005894 7 1 0.000010288 -0.000001096 -0.000001589 8 1 -0.000005877 -0.000000310 -0.000007678 9 6 -0.000000577 0.000021925 -0.000009806 10 1 0.000008408 -0.000004623 0.000006679 11 1 0.000002872 -0.000004105 0.000000819 12 6 0.000010338 -0.000024116 0.000048660 13 1 -0.000004930 0.000002015 -0.000018892 14 6 -0.000011214 0.000010598 -0.000014980 15 1 0.000002903 -0.000002029 -0.000000546 16 1 -0.000001454 -0.000002128 -0.000000675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048660 RMS 0.000012848 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 0.000005890 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=-8.21496976D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85170 0.11965 0.02793 0.00113 -0.00041 Iteration 1 RMS(Cart)= 0.00023595 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03495 -0.00001 -0.00001 -0.00001 -0.00002 2.03493 R2 2.48771 0.00000 -0.00001 0.00002 0.00000 2.48771 R3 2.85939 0.00001 0.00001 0.00001 0.00002 2.85941 R4 2.02702 0.00000 -0.00001 -0.00001 -0.00001 2.02701 R5 2.02847 0.00000 0.00000 -0.00001 -0.00001 2.02846 R6 2.05550 0.00000 0.00002 -0.00002 0.00000 2.05549 R7 2.05333 0.00000 0.00002 -0.00003 -0.00001 2.05332 R8 2.91722 -0.00001 -0.00006 0.00005 -0.00002 2.91721 R9 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R10 2.05203 0.00000 0.00001 -0.00001 0.00000 2.05202 R11 2.85309 0.00000 0.00002 -0.00001 0.00001 2.85310 R12 2.03512 0.00000 0.00000 0.00001 0.00001 2.03512 R13 2.48695 0.00001 0.00000 0.00001 0.00001 2.48696 R14 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R15 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 A1 2.07487 -0.00001 -0.00003 0.00000 -0.00003 2.07484 A2 1.99503 0.00001 0.00000 0.00005 0.00005 1.99508 A3 2.21328 0.00000 0.00002 -0.00004 -0.00002 2.21326 A4 2.14356 0.00000 0.00001 -0.00003 -0.00001 2.14355 A5 2.11528 0.00000 -0.00003 0.00001 -0.00001 2.11527 A6 2.02434 0.00000 0.00001 0.00001 0.00003 2.02437 A7 1.89302 -0.00001 -0.00005 -0.00003 -0.00008 1.89294 A8 1.89886 0.00001 0.00000 0.00010 0.00010 1.89896 A9 2.00975 -0.00001 0.00002 -0.00004 -0.00002 2.00973 A10 1.85745 0.00000 0.00000 0.00004 0.00004 1.85749 A11 1.90339 0.00001 0.00003 -0.00007 -0.00003 1.90336 A12 1.89549 -0.00001 0.00000 -0.00001 0.00000 1.89549 A13 1.91317 0.00000 0.00004 -0.00011 -0.00006 1.91310 A14 1.90265 0.00000 0.00000 -0.00003 -0.00003 1.90262 A15 1.93506 -0.00001 -0.00005 0.00002 -0.00003 1.93503 A16 1.88364 0.00000 -0.00001 0.00004 0.00003 1.88367 A17 1.91768 0.00001 -0.00003 0.00019 0.00016 1.91784 A18 1.91084 0.00000 0.00005 -0.00012 -0.00007 1.91077 A19 2.01639 0.00001 0.00003 0.00003 0.00006 2.01645 A20 2.17755 0.00000 0.00000 -0.00001 -0.00001 2.17754 A21 2.08914 -0.00001 -0.00003 -0.00001 -0.00004 2.08910 A22 2.12617 0.00000 -0.00001 0.00000 -0.00001 2.12616 A23 2.12675 0.00000 -0.00001 0.00001 0.00000 2.12675 A24 2.03026 0.00000 0.00002 -0.00001 0.00002 2.03028 D1 -3.14046 0.00000 -0.00001 0.00010 0.00010 -3.14036 D2 0.00076 0.00000 0.00000 0.00005 0.00005 0.00081 D3 -0.00074 -0.00001 -0.00012 -0.00008 -0.00020 -0.00095 D4 3.14047 -0.00001 -0.00012 -0.00013 -0.00025 3.14023 D5 -1.00157 -0.00001 0.00015 -0.00064 -0.00049 -1.00206 D6 1.01206 0.00000 0.00013 -0.00056 -0.00043 1.01164 D7 -3.13926 0.00000 0.00014 -0.00051 -0.00037 -3.13963 D8 2.14182 0.00000 0.00027 -0.00047 -0.00020 2.14162 D9 -2.12773 0.00000 0.00024 -0.00038 -0.00014 -2.12786 D10 0.00414 0.00000 0.00025 -0.00034 -0.00008 0.00406 D11 -1.05004 0.00000 -0.00019 0.00008 -0.00011 -1.05015 D12 1.00824 -0.00001 -0.00018 0.00005 -0.00013 1.00811 D13 3.11298 -0.00001 -0.00015 -0.00010 -0.00025 3.11273 D14 3.10103 0.00001 -0.00016 0.00019 0.00003 3.10106 D15 -1.12388 0.00000 -0.00015 0.00016 0.00001 -1.12386 D16 0.98087 0.00000 -0.00012 0.00001 -0.00011 0.98076 D17 1.08363 0.00000 -0.00018 0.00018 0.00000 1.08364 D18 -3.14127 0.00000 -0.00017 0.00015 -0.00002 -3.14129 D19 -1.03653 0.00000 -0.00013 0.00000 -0.00014 -1.03666 D20 -1.12748 -0.00001 -0.00031 -0.00001 -0.00032 -1.12781 D21 1.99795 0.00001 -0.00023 0.00061 0.00038 1.99833 D22 3.03819 0.00000 -0.00031 -0.00002 -0.00033 3.03786 D23 -0.11956 0.00001 -0.00023 0.00060 0.00037 -0.11919 D24 0.97240 -0.00001 -0.00031 -0.00011 -0.00042 0.97198 D25 -2.18536 0.00000 -0.00023 0.00051 0.00028 -2.18507 D26 0.01633 -0.00001 -0.00002 -0.00026 -0.00028 0.01605 D27 -3.12795 -0.00001 0.00002 -0.00040 -0.00038 -3.12833 D28 3.14114 0.00001 0.00007 0.00038 0.00045 3.14159 D29 -0.00315 0.00001 0.00011 0.00025 0.00035 -0.00280 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000782 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-2.147678D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3164 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5131 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0727 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0734 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0866 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5437 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0839 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0859 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5098 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.316 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8814 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.3068 -DE/DX = 0.0 ! ! A3 A(3,1,6) 126.8117 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.8172 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.1966 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.9862 -DE/DX = 0.0 ! ! A7 A(1,6,7) 108.4618 -DE/DX = 0.0 ! ! A8 A(1,6,8) 108.7968 -DE/DX = 0.0 ! ! A9 A(1,6,9) 115.1505 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.4238 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0562 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.6037 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6163 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0141 -DE/DX = 0.0 ! ! A15 A(6,9,12) 110.8706 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9249 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8748 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4829 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5306 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7642 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6988 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8206 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8538 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3255 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -179.9351 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0434 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -0.0425 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 179.9359 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -57.3858 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 57.987 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -179.8661 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 122.7175 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -121.9098 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 0.2372 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -60.1631 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 57.7678 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 178.3607 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 177.6757 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.3934 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 56.1995 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.0876 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -179.9814 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -59.3886 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.6001 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.4738 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 174.0757 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.8504 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 55.7143 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -125.2118 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.9358 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.2185 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9738 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1805 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555657 1.230708 -1.168180 2 1 0 0.793364 0.803580 -0.208669 3 6 0 1.471501 1.940982 -1.792486 4 1 0 1.302398 2.395545 -2.749232 5 1 0 2.442380 2.097729 -1.362311 6 6 0 -0.846136 0.931638 -1.653036 7 1 0 -0.974094 -0.147820 -1.692212 8 1 0 -1.556755 1.298752 -0.917582 9 6 0 -1.206621 1.532176 -3.028717 10 1 0 -1.121699 2.611924 -2.987937 11 1 0 -0.500298 1.169121 -3.769288 12 6 0 -2.607426 1.142479 -3.435345 13 1 0 -2.766827 0.090419 -3.601340 14 6 0 -3.609716 1.983816 -3.575045 15 1 0 -3.489107 3.039949 -3.417478 16 1 0 -4.591859 1.653398 -3.854930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076849 0.000000 3 C 1.316441 2.064468 0.000000 4 H 2.100999 3.041041 1.072655 0.000000 5 H 2.085459 2.392690 1.073418 1.819836 0.000000 6 C 1.513126 2.188734 2.531731 2.821501 3.501232 7 H 2.124873 2.495991 3.217776 3.573292 4.101661 8 H 2.128312 2.504159 3.216869 3.568284 4.102344 9 C 2.580330 3.533195 2.977873 2.668088 4.051169 10 H 2.834219 3.829087 2.933250 2.445413 3.950913 11 H 2.807952 3.805941 2.896810 2.407144 3.913465 12 C 3.892674 4.700177 4.469255 4.162649 5.541706 13 H 4.273105 4.969283 4.965880 4.753766 6.014847 14 C 4.869343 5.666794 5.384990 4.998035 6.444923 15 H 4.969186 5.799772 5.334413 4.880607 6.347757 16 H 5.821874 6.558814 6.410984 6.042815 7.476035 6 7 8 9 10 6 C 0.000000 7 H 1.087721 0.000000 8 H 1.086575 1.741297 0.000000 9 C 1.543727 2.159328 2.152666 0.000000 10 H 2.163621 3.052356 2.489993 1.083850 0.000000 11 H 2.157435 2.504608 3.043868 1.085885 1.754517 12 C 2.514601 2.714987 2.732666 1.509789 2.137014 13 H 2.862271 2.629719 3.182280 2.200182 3.072572 14 C 3.526836 3.877555 3.427254 2.505457 2.632384 15 H 3.813597 4.411768 3.607663 2.763015 2.443835 16 H 4.404511 4.583662 4.238590 3.486712 3.703034 11 12 13 14 15 11 H 0.000000 12 C 2.133592 0.000000 13 H 2.515742 1.076937 0.000000 14 C 3.220239 1.316036 2.072705 0.000000 15 H 3.543549 2.092384 3.042239 1.074611 0.000000 16 H 4.121011 2.091666 2.416186 1.073367 1.824815 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.998296 -0.461445 -0.181844 2 1 0 -2.638236 -1.290796 -0.431360 3 6 0 -2.537153 0.726411 -0.003942 4 1 0 -1.959639 1.595380 0.244975 5 1 0 -3.595308 0.877367 -0.102657 6 6 0 -0.531211 -0.816515 -0.076312 7 1 0 -0.419401 -1.600927 0.668896 8 1 0 -0.205089 -1.241933 -1.021463 9 6 0 0.403775 0.357859 0.283880 10 1 0 0.330003 1.127784 -0.475400 11 1 0 0.083825 0.788005 1.228207 12 6 0 1.834183 -0.110393 0.402773 13 1 0 2.030048 -0.805876 1.201356 14 6 0 2.812957 0.257055 -0.396560 15 1 0 2.655752 0.948376 -1.204119 16 1 0 3.812504 -0.115217 -0.276410 --------------------------------------------------------------------- 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 5.243209 0.403689 0.546106 -0.051095 -0.051175 0.270208 2 H 0.403689 0.461665 -0.044303 0.002226 -0.002687 -0.041560 3 C 0.546106 -0.044303 5.208893 0.398957 0.397238 -0.070857 4 H -0.051095 0.002226 0.398957 0.464372 -0.022205 -0.002890 5 H -0.051175 -0.002687 0.397238 -0.022205 0.465276 0.002538 6 C 0.270208 -0.041560 -0.070857 -0.002890 0.002538 5.454853 7 H -0.048981 -0.000781 0.001087 0.000055 -0.000052 0.384063 8 H -0.046854 -0.000702 0.000889 0.000057 -0.000050 0.381405 9 C -0.065702 0.002252 -0.004998 0.000925 0.000052 0.243094 10 H -0.000167 -0.000008 0.000923 0.000387 -0.000016 -0.042655 11 H 0.000401 -0.000012 0.000796 0.000506 -0.000017 -0.049082 12 C 0.003910 -0.000037 -0.000019 0.000034 0.000000 -0.087229 13 H -0.000039 0.000000 0.000000 0.000000 0.000000 -0.000211 14 C -0.000027 0.000000 0.000000 -0.000001 0.000000 0.000863 15 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000070 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000070 7 8 9 10 11 12 1 C -0.048981 -0.046854 -0.065702 -0.000167 0.000401 0.003910 2 H -0.000781 -0.000702 0.002252 -0.000008 -0.000012 -0.000037 3 C 0.001087 0.000889 -0.004998 0.000923 0.000796 -0.000019 4 H 0.000055 0.000057 0.000925 0.000387 0.000506 0.000034 5 H -0.000052 -0.000050 0.000052 -0.000016 -0.000017 0.000000 6 C 0.384063 0.381405 0.243094 -0.042655 -0.049082 -0.087229 7 H 0.515695 -0.027958 -0.044979 0.003086 -0.001964 -0.000283 8 H -0.027958 0.503681 -0.043917 -0.002019 0.003377 0.000279 9 C -0.044979 -0.043917 5.442561 0.391869 0.385752 0.281990 10 H 0.003086 -0.002019 0.391869 0.493012 -0.024290 -0.048453 11 H -0.001964 0.003377 0.385752 -0.024290 0.505919 -0.046788 12 C -0.000283 0.000279 0.281990 -0.048453 -0.046788 5.262781 13 H 0.001522 0.000202 -0.040229 0.002180 -0.000628 0.398013 14 C 0.000221 0.000937 -0.080892 0.001749 0.001046 0.545344 15 H 0.000004 0.000070 -0.001942 0.002216 0.000060 -0.054688 16 H 0.000000 -0.000011 0.002644 0.000056 -0.000061 -0.051232 13 14 15 16 1 C -0.000039 -0.000027 -0.000002 0.000001 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 -0.000001 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000211 0.000863 0.000070 -0.000070 7 H 0.001522 0.000221 0.000004 0.000000 8 H 0.000202 0.000937 0.000070 -0.000011 9 C -0.040229 -0.080892 -0.001942 0.002644 10 H 0.002180 0.001749 0.002216 0.000056 11 H -0.000628 0.001046 0.000060 -0.000061 12 C 0.398013 0.545344 -0.054688 -0.051232 13 H 0.459693 -0.041038 0.002308 -0.002104 14 C -0.041038 5.195995 0.399759 0.395944 15 H 0.002308 0.399759 0.468384 -0.021592 16 H -0.002104 0.395944 -0.021592 0.466397 Mulliken charges: 1 1 C -0.203481 2 H 0.220258 3 C -0.434712 4 H 0.208674 5 H 0.211098 6 C -0.442539 7 H 0.219264 8 H 0.230613 9 C -0.468481 10 H 0.222129 11 H 0.224985 12 C -0.203621 13 H 0.220330 14 C -0.419901 15 H 0.205355 16 H 0.210029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016777 3 C -0.014940 6 C 0.007338 9 C -0.021367 12 C 0.016709 14 C -0.004517 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= 2.153697058738D+02 E-N=-9.689067920748D+02 KE= 2.312797384796D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RHF|3-21G|C6H10|NK2413|18-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,0.5556568374,1.230707784,-1.1681802018|H,0.79336448 33,0.8035796691,-0.2086692631|C,1.4715012405,1.9409815879,-1.792485809 4|H,1.3023980794,2.3955453936,-2.7492324455|H,2.4423800362,2.097729377 8,-1.362311211|C,-0.8461357553,0.9316382596,-1.653036041|H,-0.97409391 75,-0.1478197053,-1.6922122236|H,-1.5567546425,1.2987524142,-0.9175817 431|C,-1.2066210904,1.5321759498,-3.0287168958|H,-1.1216988026,2.61192 44762,-2.9879369806|H,-0.5002982076,1.169120895,-3.7692881415|C,-2.607 4257859,1.1424787641,-3.4353447282|H,-2.7668270076,0.0904190497,-3.601 3402876|C,-3.609715787,1.9838160056,-3.5750446943|H,-3.4891066795,3.03 99485819,-3.4174779868|H,-4.5918593409,1.6533981969,-3.8549295666||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-231.6909706|RMSD=3.135e-009|RMSF=1 .285e-005|Dipole=-0.0213767,-0.0937285,0.065535|Quadrupole=0.2773195,0 .4468099,-0.7241295,0.4657959,0.3755084,-0.6150543|PG=C01 [X(C6H10)]|| @ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 13:24:27 2016.