Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5636. 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 21-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauce_opt_2.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- 1,5 hexadiene gauche 2 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.89748 2.16825 0.42623 H -2.59691 2.48395 1.40342 H -2.50844 2.84738 -0.30337 C -4.43511 2.15065 0.34278 H -4.81387 3.13325 0.53238 H -4.73568 1.83495 -0.63441 C -4.99504 1.17321 1.39287 H -5.957 1.34825 1.82747 C -2.35235 0.75404 0.15335 H -1.437 0.43665 0.60754 C -3.03199 -0.08847 -0.66202 H -3.94735 0.22892 -1.1162 H -2.65323 -1.07107 -0.85162 C -4.2694 0.09135 1.76651 H -3.30743 -0.0837 1.33191 H -4.65844 -0.58779 2.49612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -180.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -30.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 150.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -150.0 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 30.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 150.0 estimate D2E/DX2 ! ! D17 D(1,4,7,14) -30.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 30.0 estimate D2E/DX2 ! ! D19 D(5,4,7,14) -150.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -90.0 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 90.0 estimate D2E/DX2 ! ! D22 D(4,7,14,15) 0.0002 estimate D2E/DX2 ! ! D23 D(4,7,14,16) -179.9999 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -179.9998 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 0.0001 estimate D2E/DX2 ! ! D26 D(1,9,11,12) -0.0001 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 180.0 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 179.9999 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 0.0 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 -2.897476 2.168251 0.426233 2 1 0 -2.596910 2.483946 1.403421 3 1 0 -2.508438 2.847383 -0.303375 4 6 0 -4.435112 2.150648 0.342782 5 1 0 -4.813866 3.133246 0.532379 6 1 0 -4.735679 1.834953 -0.634406 7 6 0 -4.995037 1.173205 1.392872 8 1 0 -5.957002 1.348254 1.827475 9 6 0 -2.352355 0.754044 0.153355 10 1 0 -1.436996 0.436654 0.607538 11 6 0 -3.031987 -0.088469 -0.662020 12 1 0 -3.947347 0.228920 -1.116203 13 1 0 -2.653234 -1.071067 -0.851618 14 6 0 -4.269400 0.091348 1.766508 15 1 0 -3.307433 -0.083700 1.331906 16 1 0 -4.658439 -0.587785 2.496115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 2.514809 2.732978 3.444314 1.540000 2.148263 8 H 3.463607 3.572092 4.322095 2.272510 2.483995 9 C 1.540000 2.148263 2.148263 2.514809 3.444314 10 H 2.272510 2.483995 2.790944 3.463607 4.322095 11 C 2.509019 3.327561 3.003658 2.827019 3.870547 12 H 2.691159 3.641061 3.096368 2.461623 3.450187 13 H 3.490808 4.210284 3.959267 3.870547 4.925447 14 C 2.827019 2.941697 3.870547 2.509019 3.327561 15 H 2.461623 2.665101 3.450186 2.691159 3.641061 16 H 3.870547 3.857385 4.925447 3.490808 4.210284 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.790944 1.070000 0.000000 9 C 2.732978 2.948875 4.018613 0.000000 10 H 3.791962 3.717379 4.769666 1.070000 0.000000 11 C 2.569607 3.109335 4.100911 1.355200 2.105120 12 H 1.852819 2.878330 3.735888 2.105120 3.052261 13 H 3.581719 3.944430 4.893418 2.105120 2.425200 14 C 3.003658 1.355200 2.105120 2.591620 3.079766 15 H 3.096369 2.105120 3.052261 1.732909 2.072200 16 H 3.959267 2.105120 2.425200 3.550642 3.872194 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 2.731533 2.903905 3.289040 0.000000 15 H 2.012868 2.549599 2.484079 1.070000 0.000000 16 H 3.587266 3.771140 3.932140 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 -0.398271 1.200287 -0.516755 2 1 0 -0.004121 1.281607 -1.508185 3 1 0 -0.946943 2.087123 -0.277211 4 6 0 0.759829 1.027256 0.483477 5 1 0 1.409960 1.875188 0.426559 6 1 0 0.365679 0.945936 1.474907 7 6 0 1.549506 -0.249124 0.138712 8 1 0 2.595358 -0.306616 0.357316 9 6 0 -1.333974 -0.020102 -0.434835 10 1 0 -1.876743 -0.337184 -1.300723 11 6 0 -1.469954 -0.692446 0.733937 12 1 0 -0.927185 -0.375365 1.599825 13 1 0 -2.120086 -1.540379 0.790856 14 6 0 0.919806 -1.299524 -0.441552 15 1 0 -0.126045 -1.242031 -0.660158 16 1 0 1.468478 -2.186360 -0.681096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8463786 3.5072427 2.6269728 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 232.2807630381 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= 8.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724439. 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) = -231.630289217 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0010 ********************************************************************** 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 -- -11.17684 -11.16722 -11.16686 -11.16474 -11.15463 Alpha occ. eigenvalues -- -11.13693 -1.11246 -1.02105 -0.97339 -0.87634 Alpha occ. eigenvalues -- -0.75804 -0.73771 -0.66927 -0.65128 -0.58907 Alpha occ. eigenvalues -- -0.58100 -0.55067 -0.52846 -0.49882 -0.48149 Alpha occ. eigenvalues -- -0.46837 -0.35416 -0.31386 Alpha virt. eigenvalues -- 0.15370 0.20997 0.28023 0.29417 0.30510 Alpha virt. eigenvalues -- 0.33871 0.36100 0.36506 0.37411 0.39041 Alpha virt. eigenvalues -- 0.39605 0.42717 0.43149 0.50733 0.51365 Alpha virt. eigenvalues -- 0.57605 0.61017 0.87591 0.93801 0.95065 Alpha virt. eigenvalues -- 0.96059 0.99209 1.01819 1.03589 1.04184 Alpha virt. eigenvalues -- 1.05953 1.08599 1.11320 1.14947 1.15981 Alpha virt. eigenvalues -- 1.20879 1.26070 1.32598 1.34205 1.35693 Alpha virt. eigenvalues -- 1.36349 1.39545 1.41076 1.41770 1.45306 Alpha virt. eigenvalues -- 1.49442 1.54248 1.56741 1.66499 1.72357 Alpha virt. eigenvalues -- 1.84269 1.92652 2.03629 2.11398 2.39886 Alpha virt. eigenvalues -- 2.56163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.425646 0.384268 0.388068 0.266641 -0.038395 -0.044353 2 H 0.384268 0.493609 -0.021786 -0.043539 -0.002195 0.003360 3 H 0.388068 -0.021786 0.483725 -0.042344 -0.001859 -0.000335 4 C 0.266641 -0.043539 -0.042344 5.457195 0.393064 0.381240 5 H -0.038395 -0.002195 -0.001859 0.393064 0.488335 -0.024929 6 H -0.044353 0.003360 -0.000335 0.381240 -0.024929 0.508323 7 C -0.091770 -0.000357 0.004000 0.269860 -0.042201 -0.048525 8 H 0.001996 0.000023 -0.000026 -0.031905 -0.001576 0.000695 9 C 0.259669 -0.047444 -0.044040 -0.082531 0.003849 -0.003725 10 H -0.028886 -0.001425 0.000357 0.002083 -0.000025 -0.000030 11 C -0.088281 0.002975 -0.000066 -0.013562 0.000144 -0.000995 12 H -0.001960 0.000045 0.000173 -0.003245 0.000150 0.001461 13 H 0.002580 -0.000041 -0.000058 0.000145 -0.000001 0.000011 14 C -0.004662 0.003890 -0.000135 -0.082876 0.002396 -0.000422 15 H -0.006656 0.000792 0.000307 -0.000934 -0.000099 0.000571 16 H 0.000014 -0.000065 0.000002 0.002760 -0.000043 -0.000073 7 8 9 10 11 12 1 C -0.091770 0.001996 0.259669 -0.028886 -0.088281 -0.001960 2 H -0.000357 0.000023 -0.047444 -0.001425 0.002975 0.000045 3 H 0.004000 -0.000026 -0.044040 0.000357 -0.000066 0.000173 4 C 0.269860 -0.031905 -0.082531 0.002083 -0.013562 -0.003245 5 H -0.042201 -0.001576 0.003849 -0.000025 0.000144 0.000150 6 H -0.048525 0.000695 -0.003725 -0.000030 -0.000995 0.001461 7 C 5.309064 0.405088 0.008518 0.000111 0.004261 -0.000323 8 H 0.405088 0.446138 -0.000087 0.000000 -0.000111 0.000011 9 C 0.008518 -0.000087 5.536149 0.403964 0.543673 -0.054962 10 H 0.000111 0.000000 0.403964 0.430630 -0.041346 0.001838 11 C 0.004261 -0.000111 0.543673 -0.041346 5.304459 0.401619 12 H -0.000323 0.000011 -0.054962 0.001838 0.401619 0.450238 13 H -0.000050 0.000001 -0.052855 -0.001337 0.396448 -0.017392 14 C 0.530430 -0.039917 -0.080426 -0.000632 -0.069233 0.000257 15 H -0.060186 0.001947 -0.056249 -0.002743 -0.038709 0.000391 16 H -0.048824 -0.001982 0.001171 0.000011 0.001598 -0.000002 13 14 15 16 1 C 0.002580 -0.004662 -0.006656 0.000014 2 H -0.000041 0.003890 0.000792 -0.000065 3 H -0.000058 -0.000135 0.000307 0.000002 4 C 0.000145 -0.082876 -0.000934 0.002760 5 H -0.000001 0.002396 -0.000099 -0.000043 6 H 0.000011 -0.000422 0.000571 -0.000073 7 C -0.000050 0.530430 -0.060186 -0.048824 8 H 0.000001 -0.039917 0.001947 -0.001982 9 C -0.052855 -0.080426 -0.056249 0.001171 10 H -0.001337 -0.000632 -0.002743 0.000011 11 C 0.396448 -0.069233 -0.038709 0.001598 12 H -0.017392 0.000257 0.000391 -0.000002 13 H 0.457999 0.000295 0.000548 -0.000010 14 C 0.000295 5.345550 0.421334 0.392241 15 H 0.000548 0.421334 0.471453 -0.018844 16 H -0.000010 0.392241 -0.018844 0.473994 Mulliken charges: 1 1 C -0.423919 2 H 0.227891 3 H 0.234019 4 C -0.472053 5 H 0.223384 6 H 0.227727 7 C -0.239097 8 H 0.219706 9 C -0.334673 10 H 0.237430 11 C -0.402872 12 H 0.221700 13 H 0.213717 14 C -0.418090 15 H 0.287078 16 H 0.198052 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037991 4 C -0.020942 7 C -0.019391 9 C -0.097243 11 C 0.032545 14 C 0.067039 Electronic spatial extent (au): = 570.4162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0629 Y= 0.3510 Z= -0.1153 Tot= 0.3748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6253 YY= -38.1207 ZZ= -39.0058 XY= 1.6717 XZ= 1.6961 YZ= 0.4650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7080 YY= 0.7966 ZZ= -0.0885 XY= 1.6717 XZ= 1.6961 YZ= 0.4650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3271 YYY= 1.0729 ZZZ= 0.8871 XYY= -0.9892 XXY= -3.3052 XXZ= -1.1143 XZZ= -3.3992 YZZ= 0.8458 YYZ= -1.3592 XYZ= 0.8471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.1392 YYYY= -264.9953 ZZZZ= -126.8039 XXXY= 7.5613 XXXZ= 11.7119 YYYX= 1.0944 YYYZ= 3.2080 ZZZX= 3.7007 ZZZY= -0.8582 XXYY= -100.6414 XXZZ= -87.7037 YYZZ= -69.1255 XXYZ= 0.2041 YYXZ= -3.1586 ZZXY= 3.1124 N-N= 2.322807630381D+02 E-N=-1.002949384678D+03 KE= 2.313925917951D+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 -0.002779128 -0.022335436 -0.002913388 2 1 0.002320985 0.004589623 0.007799830 3 1 0.007425083 0.007248047 -0.006072653 4 6 0.001613126 -0.007254903 0.024841879 5 1 -0.004383067 0.009479228 -0.001041688 6 1 -0.006915558 0.004364437 -0.008077903 7 6 0.035847025 -0.034928096 0.002320717 8 1 -0.004025308 0.001974286 -0.003304824 9 6 -0.013240980 -0.007516653 -0.071383095 10 1 0.003773426 0.001932797 0.001841996 11 6 0.051812450 0.035829746 0.001432668 12 1 0.001157908 -0.009637239 -0.001083203 13 1 -0.002879852 -0.002892559 -0.002627233 14 6 -0.039063669 0.031518167 0.019291375 15 1 -0.028959176 -0.009925562 0.035115389 16 1 -0.001703265 -0.002445883 0.003860131 ------------------------------------------------------------------- Cartesian Forces: Max 0.071383095 RMS 0.019751861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.186922460 RMS 0.047686506 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=-3.10683662D-01 EMin= 2.36824147D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.28460614 RMS(Int)= 0.01433847 Iteration 2 RMS(Cart)= 0.03307312 RMS(Int)= 0.00087482 Iteration 3 RMS(Cart)= 0.00058652 RMS(Int)= 0.00085195 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00085195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00913 0.00000 0.00577 0.00577 2.02777 R2 2.02201 0.01144 0.00000 0.00723 0.00723 2.02923 R3 2.91018 0.04364 0.00000 0.03160 0.03160 2.94178 R4 2.91018 0.01084 0.00000 0.00785 0.00785 2.91802 R5 2.02201 0.01007 0.00000 0.00636 0.00636 2.02837 R6 2.02201 0.00803 0.00000 0.00507 0.00507 2.02708 R7 2.91018 0.06160 0.00000 0.04460 0.04460 2.95478 R8 2.02201 0.00260 0.00000 0.00164 0.00164 2.02365 R9 2.56096 -0.03655 0.00000 -0.01855 -0.01855 2.54240 R10 2.02201 0.00344 0.00000 0.00217 0.00217 2.02418 R11 2.56096 -0.03824 0.00000 -0.01941 -0.01941 2.54155 R12 2.02201 -0.00339 0.00000 -0.00214 -0.00214 2.01987 R13 2.02201 0.00210 0.00000 0.00133 0.00133 2.02334 R14 2.02201 -0.03867 0.00000 -0.02443 -0.02443 1.99758 R15 2.02201 0.00480 0.00000 0.00303 0.00303 2.02504 A1 1.91063 0.01531 0.00000 0.00677 0.00602 1.91665 A2 1.91063 -0.04539 0.00000 -0.03516 -0.03687 1.87376 A3 1.91063 -0.00129 0.00000 0.00963 0.00919 1.91982 A4 1.91063 -0.02049 0.00000 -0.01613 -0.01472 1.89591 A5 1.91063 -0.07397 0.00000 -0.06916 -0.06866 1.84197 A6 1.91063 0.12583 0.00000 0.10405 0.10408 2.01471 A7 1.91063 -0.04149 0.00000 -0.03397 -0.03167 1.87896 A8 1.91063 -0.05644 0.00000 -0.04235 -0.04507 1.86556 A9 1.91063 0.18692 0.00000 0.15471 0.15489 2.06552 A10 1.91063 0.02136 0.00000 0.00845 0.00639 1.91703 A11 1.91063 -0.09072 0.00000 -0.08247 -0.08144 1.82919 A12 1.91063 -0.01963 0.00000 -0.00436 -0.00567 1.90496 A13 2.09440 -0.09231 0.00000 -0.07545 -0.07547 2.01893 A14 2.09440 0.17681 0.00000 0.14374 0.14372 2.23811 A15 2.09440 -0.08450 0.00000 -0.06829 -0.06831 2.02608 A16 2.09440 -0.02260 0.00000 -0.01867 -0.01873 2.07566 A17 2.09440 0.03939 0.00000 0.03203 0.03196 2.12636 A18 2.09440 -0.01680 0.00000 -0.01335 -0.01342 2.08097 A19 2.09440 0.00914 0.00000 0.00838 0.00838 2.10277 A20 2.09440 -0.00017 0.00000 -0.00015 -0.00015 2.09424 A21 2.09440 -0.00897 0.00000 -0.00822 -0.00823 2.08617 A22 2.09440 0.03360 0.00000 0.03080 0.03078 2.12518 A23 2.09440 -0.01715 0.00000 -0.01572 -0.01573 2.07867 A24 2.09440 -0.01645 0.00000 -0.01508 -0.01509 2.07930 D1 1.04720 0.00756 0.00000 0.01424 0.01437 1.06156 D2 3.14159 -0.02625 0.00000 -0.02214 -0.02127 3.12032 D3 -1.04720 0.02961 0.00000 0.04132 0.04139 -1.00580 D4 -1.04720 0.02915 0.00000 0.03736 0.03710 -1.01009 D5 1.04720 -0.00466 0.00000 0.00097 0.00147 1.04867 D6 -3.14159 0.05120 0.00000 0.06443 0.06413 -3.07746 D7 3.14159 0.05524 0.00000 0.06822 0.06765 -3.07394 D8 -1.04720 0.02143 0.00000 0.03184 0.03202 -1.01518 D9 1.04720 0.07729 0.00000 0.09530 0.09468 1.14188 D10 -0.52360 0.02023 0.00000 0.02439 0.02504 -0.49855 D11 2.61799 0.03623 0.00000 0.04578 0.04641 2.66440 D12 1.57080 -0.00711 0.00000 -0.00377 -0.00289 1.56791 D13 -1.57080 0.00890 0.00000 0.01762 0.01847 -1.55232 D14 -2.61799 -0.00045 0.00000 -0.00216 -0.00365 -2.62165 D15 0.52360 0.01555 0.00000 0.01923 0.01771 0.54131 D16 2.61799 -0.00142 0.00000 -0.00271 -0.00485 2.61314 D17 -0.52360 0.00795 0.00000 0.00982 0.00766 -0.51594 D18 0.52360 -0.00952 0.00000 -0.00533 -0.00376 0.51984 D19 -2.61799 -0.00015 0.00000 0.00720 0.00875 -2.60924 D20 -1.57080 0.03189 0.00000 0.03749 0.03810 -1.53270 D21 1.57080 0.04127 0.00000 0.05002 0.05061 1.62140 D22 0.00000 0.00220 0.00000 0.00254 0.00253 0.00253 D23 -3.14159 -0.00536 0.00000 -0.00712 -0.00714 3.13446 D24 -3.14159 0.01157 0.00000 0.01507 0.01508 -3.12651 D25 0.00000 0.00402 0.00000 0.00540 0.00542 0.00542 D26 0.00000 -0.00968 0.00000 -0.01284 -0.01286 -0.01286 D27 3.14159 -0.00764 0.00000 -0.01023 -0.01025 3.13134 D28 3.14159 0.00632 0.00000 0.00855 0.00857 -3.13303 D29 0.00000 0.00836 0.00000 0.01116 0.01118 0.01118 Item Value Threshold Converged? Maximum Force 0.186922 0.000450 NO RMS Force 0.047687 0.000300 NO Maximum Displacement 0.943420 0.001800 NO RMS Displacement 0.306590 0.001200 NO Predicted change in Energy=-1.237607D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865649 2.139237 0.344005 2 1 0 -2.499625 2.455107 1.301968 3 1 0 -2.589004 2.856316 -0.405904 4 6 0 -4.418919 2.088081 0.434108 5 1 0 -4.764472 3.077951 0.664036 6 1 0 -4.777602 1.792718 -0.532722 7 6 0 -5.069668 1.174601 1.523572 8 1 0 -6.014528 1.506171 1.903126 9 6 0 -2.181742 0.819280 -0.073594 10 1 0 -1.194604 0.610810 0.286209 11 6 0 -2.781353 -0.061611 -0.894164 12 1 0 -3.762952 0.130054 -1.271264 13 1 0 -2.276076 -0.963727 -1.172169 14 6 0 -4.586919 0.035206 2.051574 15 1 0 -3.655921 -0.366108 1.752255 16 1 0 -5.157675 -0.474256 2.801924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073052 0.000000 3 H 1.073824 1.756640 0.000000 4 C 1.556721 2.138125 2.155085 0.000000 5 H 2.142225 2.434014 2.434452 1.073367 0.000000 6 H 2.131734 2.999004 2.436655 1.072685 1.756196 7 C 2.679478 2.879918 3.564371 1.563603 2.110613 8 H 3.570304 3.690043 4.346116 2.245574 2.359762 9 C 1.544152 2.160821 2.103761 2.621559 3.509442 10 H 2.265352 2.477150 2.732338 3.549705 4.355857 11 C 2.526639 3.352049 2.964743 3.011163 4.027108 12 H 2.729664 3.690987 3.091845 2.678144 3.665859 13 H 3.503537 4.226080 3.908685 4.060226 5.089098 14 C 3.210219 3.282473 4.241406 2.618915 3.348892 15 H 2.980680 3.082050 4.022434 2.888376 3.778180 16 H 4.257358 4.230398 5.289702 3.566214 4.164534 6 7 8 9 10 6 H 0.000000 7 C 2.166961 0.000000 8 H 2.746898 1.070869 0.000000 9 C 2.810137 3.319233 4.366862 0.000000 10 H 3.860755 4.106707 5.162146 1.071149 0.000000 11 C 2.748488 3.551064 4.553701 1.344930 2.088828 12 H 2.083125 3.257252 4.127958 2.099921 3.041917 13 H 3.776839 4.432113 5.434506 2.096397 2.403251 14 C 3.131101 1.345382 2.055199 3.303935 3.867251 15 H 3.337636 2.103511 3.015164 2.629082 3.026836 16 H 4.050122 2.088218 2.337547 4.335667 4.817896 11 12 13 14 15 11 C 0.000000 12 H 1.068867 0.000000 13 H 1.070703 1.848507 0.000000 14 C 3.456416 3.424787 4.090279 0.000000 15 H 2.803768 3.065827 3.288370 1.057072 0.000000 16 H 4.413416 4.347562 4.933215 1.071606 1.835420 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659532 1.096432 -0.491512 2 1 0 -0.290582 1.267135 -1.484577 3 1 0 -1.307545 1.901718 -0.200491 4 6 0 0.569542 1.077208 0.463677 5 1 0 1.048633 2.035412 0.397092 6 1 0 0.190683 0.927821 1.456049 7 6 0 1.707879 0.041332 0.187991 8 1 0 2.691991 0.344085 0.482313 9 6 0 -1.539295 -0.172332 -0.465853 10 1 0 -2.065413 -0.456055 -1.354707 11 6 0 -1.681166 -0.914766 0.646578 12 1 0 -1.171656 -0.645459 1.546773 13 1 0 -2.306233 -1.783980 0.633820 14 6 0 1.608358 -1.172999 -0.382578 15 1 0 0.682166 -1.555447 -0.719185 16 1 0 2.493244 -1.764487 -0.506903 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0222712 2.6451916 2.0999334 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 221.5164643562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauce_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995365 -0.002658 0.029435 -0.091512 Ang= -11.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723793. 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) = -231.676192877 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0026 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 -0.001149599 -0.023031959 0.006630980 2 1 0.006942647 0.003332232 0.004535890 3 1 0.000548395 0.011525982 -0.001429234 4 6 0.002494553 -0.018028816 0.016836958 5 1 -0.002215640 0.008907079 -0.005564287 6 1 -0.010672385 0.002202063 -0.005535819 7 6 0.027947484 -0.024526409 0.003351789 8 1 -0.004171880 0.005583246 -0.003928606 9 6 -0.033689966 -0.016312077 -0.021453384 10 1 0.002269709 0.003272779 0.002433758 11 6 0.024703788 0.024865427 0.024083091 12 1 -0.001422887 -0.005731682 -0.002363839 13 1 -0.002470423 -0.002044178 -0.003901819 14 6 -0.017836094 0.039026347 -0.013604678 15 1 0.007284238 -0.006141073 -0.001207044 16 1 0.001438060 -0.002898962 0.001116243 ------------------------------------------------------------------- Cartesian Forces: Max 0.039026347 RMS 0.013705162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034040264 RMS 0.007871660 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= -4.59D-02 DEPred=-1.24D-01 R= 3.71D-01 Trust test= 3.71D-01 RLast= 3.47D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00265 0.01219 0.01233 Eigenvalues --- 0.02681 0.02681 0.02681 0.02684 0.03586 Eigenvalues --- 0.03980 0.05304 0.05411 0.09560 0.10006 Eigenvalues --- 0.13097 0.13462 0.15971 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16077 0.21908 0.22063 Eigenvalues --- 0.22132 0.28007 0.28504 0.28519 0.36966 Eigenvalues --- 0.37128 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52886 Eigenvalues --- 0.53927 1.19497 RFO step: Lambda=-1.39331231D-02 EMin= 2.36821527D-03 Quartic linear search produced a step of -0.01293. Iteration 1 RMS(Cart)= 0.08897474 RMS(Int)= 0.00310366 Iteration 2 RMS(Cart)= 0.00425267 RMS(Int)= 0.00024328 Iteration 3 RMS(Cart)= 0.00001114 RMS(Int)= 0.00024304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02777 0.00740 -0.00007 0.01833 0.01825 2.04603 R2 2.02923 0.00884 -0.00009 0.02186 0.02177 2.05100 R3 2.94178 -0.00489 -0.00041 -0.01893 -0.01934 2.92243 R4 2.91802 -0.00784 -0.00010 -0.02649 -0.02660 2.89143 R5 2.02837 0.00774 -0.00008 0.01913 0.01905 2.04742 R6 2.02708 0.00795 -0.00007 0.01980 0.01974 2.04682 R7 2.95478 -0.02250 -0.00058 -0.07806 -0.07863 2.87615 R8 2.02365 0.00402 -0.00002 0.01009 0.01007 2.03372 R9 2.54240 -0.03404 0.00024 -0.05885 -0.05861 2.48379 R10 2.02418 0.00227 -0.00003 0.00559 0.00556 2.02974 R11 2.54155 -0.03134 0.00025 -0.05397 -0.05372 2.48783 R12 2.01987 0.00111 0.00003 0.00303 0.00306 2.02293 R13 2.02334 0.00157 -0.00002 0.00388 0.00386 2.02720 R14 1.99758 0.00909 0.00032 0.02539 0.02571 2.02329 R15 2.02504 0.00139 -0.00004 0.00328 0.00324 2.02828 A1 1.91665 -0.00217 -0.00008 -0.04106 -0.04093 1.87573 A2 1.87376 0.00243 0.00048 0.02661 0.02700 1.90076 A3 1.91982 -0.00323 -0.00012 -0.01074 -0.01124 1.90859 A4 1.89591 -0.00421 0.00019 -0.02609 -0.02606 1.86986 A5 1.84197 0.00231 0.00089 0.02823 0.02926 1.87123 A6 2.01471 0.00448 -0.00135 0.01833 0.01676 2.03148 A7 1.87896 0.00044 0.00041 -0.00758 -0.00703 1.87194 A8 1.86556 0.00919 0.00058 0.06751 0.06857 1.93414 A9 2.06552 -0.01125 -0.00200 -0.05299 -0.05467 2.01085 A10 1.91703 -0.00548 -0.00008 -0.05247 -0.05242 1.86460 A11 1.82919 0.00587 0.00105 0.03058 0.03122 1.86041 A12 1.90496 0.00077 0.00007 0.00852 0.00936 1.91432 A13 2.01893 -0.00651 0.00098 -0.03048 -0.02951 1.98942 A14 2.23811 -0.00047 -0.00186 -0.01474 -0.01660 2.22151 A15 2.02608 0.00698 0.00088 0.04523 0.04611 2.07219 A16 2.07566 -0.01276 0.00024 -0.05831 -0.05843 2.01723 A17 2.12636 0.01728 -0.00041 0.06966 0.06886 2.19521 A18 2.08097 -0.00454 0.00017 -0.01233 -0.01258 2.06840 A19 2.10277 0.00509 -0.00011 0.02805 0.02794 2.13071 A20 2.09424 0.00217 0.00000 0.01230 0.01230 2.10654 A21 2.08617 -0.00726 0.00011 -0.04036 -0.04026 2.04591 A22 2.12518 0.00190 -0.00040 0.00811 0.00766 2.13284 A23 2.07867 0.00222 0.00020 0.01396 0.01412 2.09278 A24 2.07930 -0.00411 0.00020 -0.02192 -0.02177 2.05753 D1 1.06156 0.00052 -0.00019 0.06237 0.06223 1.12379 D2 3.12032 -0.00087 0.00028 0.03240 0.03267 -3.13020 D3 -1.00580 -0.00016 -0.00054 0.06291 0.06183 -0.94398 D4 -1.01009 0.00402 -0.00048 0.11039 0.11007 -0.90002 D5 1.04867 0.00264 -0.00002 0.08043 0.08052 1.12918 D6 -3.07746 0.00334 -0.00083 0.11093 0.10968 -2.96779 D7 -3.07394 0.00125 -0.00088 0.08142 0.08099 -2.99295 D8 -1.01518 -0.00014 -0.00041 0.05146 0.05143 -0.96375 D9 1.14188 0.00057 -0.00122 0.08197 0.08059 1.22247 D10 -0.49855 0.00183 -0.00032 0.01460 0.01449 -0.48406 D11 2.66440 0.00325 -0.00060 0.06907 0.06818 2.73258 D12 1.56791 -0.00109 0.00004 -0.02349 -0.02340 1.54451 D13 -1.55232 0.00033 -0.00024 0.03098 0.03029 -1.52203 D14 -2.62165 -0.00208 0.00005 -0.02536 -0.02483 -2.64648 D15 0.54131 -0.00066 -0.00023 0.02911 0.02885 0.57016 D16 2.61314 -0.00124 0.00006 0.02981 0.02966 2.64280 D17 -0.51594 -0.00126 -0.00010 0.02932 0.02901 -0.48693 D18 0.51984 0.00057 0.00005 0.04855 0.04878 0.56862 D19 -2.60924 0.00055 -0.00011 0.04805 0.04813 -2.56112 D20 -1.53270 0.00347 -0.00049 0.08923 0.08876 -1.44394 D21 1.62140 0.00344 -0.00065 0.08874 0.08811 1.70952 D22 0.00253 -0.00069 -0.00003 -0.01660 -0.01663 -0.01410 D23 3.13446 0.00005 0.00009 0.00184 0.00194 3.13639 D24 -3.12651 -0.00064 -0.00020 -0.01663 -0.01682 3.13985 D25 0.00542 0.00010 -0.00007 0.00181 0.00174 0.00716 D26 -0.01286 -0.00195 0.00017 -0.05614 -0.05634 -0.06919 D27 3.13134 -0.00178 0.00013 -0.05217 -0.05239 3.07895 D28 -3.13303 -0.00043 -0.00011 -0.00097 -0.00072 -3.13375 D29 0.01118 -0.00026 -0.00014 0.00301 0.00322 0.01440 Item Value Threshold Converged? Maximum Force 0.034040 0.000450 NO RMS Force 0.007872 0.000300 NO Maximum Displacement 0.234260 0.001800 NO RMS Displacement 0.088852 0.001200 NO Predicted change in Energy=-8.234381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.906264 2.066049 0.390189 2 1 0 -2.523061 2.332265 1.367199 3 1 0 -2.606896 2.847283 -0.301202 4 6 0 -4.451937 2.069600 0.440179 5 1 0 -4.764700 3.087698 0.638966 6 1 0 -4.868807 1.795439 -0.521187 7 6 0 -5.067330 1.204988 1.531142 8 1 0 -6.023319 1.555281 1.879822 9 6 0 -2.243824 0.768728 -0.078073 10 1 0 -1.261300 0.582075 0.313698 11 6 0 -2.737839 -0.072040 -0.962515 12 1 0 -3.707650 0.062733 -1.395229 13 1 0 -2.176470 -0.931354 -1.274332 14 6 0 -4.555016 0.122718 2.073158 15 1 0 -3.609153 -0.275380 1.767857 16 1 0 -5.093146 -0.396250 2.843289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082712 0.000000 3 H 1.085343 1.748094 0.000000 4 C 1.546485 2.156136 2.135091 0.000000 5 H 2.135285 2.475065 2.365974 1.083449 0.000000 6 H 2.180690 3.058873 2.504199 1.083129 1.739749 7 C 2.591024 2.787640 3.479706 1.521992 2.105270 8 H 3.492266 3.621919 4.254184 2.192336 2.339263 9 C 1.530078 2.147425 2.121792 2.614693 3.499512 10 H 2.216740 2.401056 2.705531 3.522626 4.319462 11 C 2.535665 3.354754 2.996153 3.080958 4.081280 12 H 2.800573 3.766303 3.187833 2.819610 3.795486 13 H 3.505375 4.212958 3.925602 4.137997 5.149021 14 C 3.054064 3.083719 4.105608 2.543147 3.300301 15 H 2.806121 2.853058 3.877699 2.823463 3.730949 16 H 4.106467 4.028520 5.156527 3.502356 4.135796 6 7 8 9 10 6 H 0.000000 7 C 2.144783 0.000000 8 H 2.674961 1.076196 0.000000 9 C 2.853248 3.279037 4.328580 0.000000 10 H 3.896587 4.044261 5.106535 1.074094 0.000000 11 C 2.867625 3.643577 4.639120 1.316502 2.058337 12 H 2.261527 3.423028 4.279717 2.091917 3.028990 13 H 3.905291 4.559792 5.561500 2.079868 2.376940 14 C 3.102755 1.314365 2.060468 3.222846 3.762350 15 H 3.333878 2.091364 3.031840 2.522250 2.891750 16 H 4.021632 2.070353 2.366847 4.243839 4.694570 11 12 13 14 15 11 C 0.000000 12 H 1.070486 0.000000 13 H 1.072746 1.829573 0.000000 14 C 3.543357 3.570901 4.239604 0.000000 15 H 2.873232 3.182630 3.426047 1.070677 0.000000 16 H 4.487396 4.482778 5.074262 1.073318 1.836682 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521274 1.047072 -0.540816 2 1 0 -0.120647 1.109410 -1.544746 3 1 0 -1.087848 1.954791 -0.359131 4 6 0 0.651793 1.032798 0.466818 5 1 0 1.158131 1.987072 0.384084 6 1 0 0.285193 0.959317 1.483368 7 6 0 1.703467 -0.039899 0.222352 8 1 0 2.688289 0.226909 0.564607 9 6 0 -1.503030 -0.123614 -0.458420 10 1 0 -1.995085 -0.381770 -1.377613 11 6 0 -1.842330 -0.767814 0.638420 12 1 0 -1.394052 -0.551991 1.586264 13 1 0 -2.584087 -1.542314 0.611372 14 6 0 1.530252 -1.207732 -0.355330 15 1 0 0.574767 -1.530264 -0.715011 16 1 0 2.362074 -1.876034 -0.471338 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2664197 2.6032035 2.1301286 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 223.2255933221 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= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauce_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999306 0.013505 0.011885 0.032609 Ang= 4.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723864. 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) = -231.683852776 A.U. after 12 cycles NFock= 12 Conv=0.25D-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 -0.000533964 -0.006721713 -0.003656177 2 1 -0.000536061 -0.000193982 0.000585033 3 1 0.002880945 0.001863629 0.000613343 4 6 0.002331737 -0.002779059 0.008420747 5 1 -0.000183144 0.002317031 -0.002459724 6 1 -0.000172288 -0.000110303 -0.001649985 7 6 0.000115041 0.003205772 -0.003042950 8 1 -0.001389682 -0.000998260 -0.000947567 9 6 -0.003295073 0.005542698 -0.003557802 10 1 0.001358002 0.001029895 0.001808209 11 6 0.002366150 0.001669007 0.002540532 12 1 -0.001484098 -0.001552756 -0.001582806 13 1 -0.001389975 -0.001036922 -0.001176158 14 6 -0.000507142 0.000787914 0.001755907 15 1 -0.001381205 -0.001116482 0.001705993 16 1 0.001820757 -0.001906470 0.000643402 ------------------------------------------------------------------- Cartesian Forces: Max 0.008420747 RMS 0.002489398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005737362 RMS 0.001738745 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= -7.66D-03 DEPred=-8.23D-03 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 5.0454D-01 1.1151D+00 Trust test= 9.30D-01 RLast= 3.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00284 0.01265 0.01308 Eigenvalues --- 0.02679 0.02681 0.02684 0.02697 0.03594 Eigenvalues --- 0.04116 0.05265 0.05368 0.09723 0.09777 Eigenvalues --- 0.13079 0.13701 0.14784 0.15980 0.16000 Eigenvalues --- 0.16000 0.16069 0.16230 0.21564 0.22018 Eigenvalues --- 0.22646 0.26834 0.28457 0.29008 0.36351 Eigenvalues --- 0.36994 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37378 0.53621 Eigenvalues --- 0.55190 1.19176 RFO step: Lambda=-2.63886402D-03 EMin= 2.33383625D-03 Quartic linear search produced a step of 0.06102. Iteration 1 RMS(Cart)= 0.13288698 RMS(Int)= 0.00880128 Iteration 2 RMS(Cart)= 0.01261722 RMS(Int)= 0.00013463 Iteration 3 RMS(Cart)= 0.00006788 RMS(Int)= 0.00012497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04603 0.00029 0.00111 -0.00025 0.00087 2.04690 R2 2.05100 0.00175 0.00133 0.00357 0.00490 2.05590 R3 2.92243 -0.00049 -0.00118 -0.01112 -0.01230 2.91013 R4 2.89143 -0.00525 -0.00162 -0.02218 -0.02380 2.86763 R5 2.04742 0.00178 0.00116 0.00382 0.00499 2.05241 R6 2.04682 0.00156 0.00120 0.00356 0.00477 2.05158 R7 2.87615 0.00064 -0.00480 -0.01206 -0.01686 2.85929 R8 2.03372 0.00060 0.00061 0.00152 0.00214 2.03585 R9 2.48379 0.00351 -0.00358 0.01000 0.00643 2.49022 R10 2.02974 0.00172 0.00034 0.00443 0.00477 2.03452 R11 2.48783 0.00093 -0.00328 0.00530 0.00202 2.48985 R12 2.02293 0.00179 0.00019 0.00570 0.00589 2.02882 R13 2.02720 0.00045 0.00024 0.00100 0.00124 2.02844 R14 2.02329 -0.00129 0.00157 0.00351 0.00508 2.02837 R15 2.02828 0.00047 0.00020 0.00061 0.00080 2.02908 A1 1.87573 -0.00055 -0.00250 -0.01031 -0.01282 1.86291 A2 1.90076 -0.00139 0.00165 0.00091 0.00243 1.90319 A3 1.90859 0.00100 -0.00069 0.00144 0.00064 1.90922 A4 1.86986 0.00177 -0.00159 0.02233 0.02082 1.89067 A5 1.87123 -0.00210 0.00179 0.00998 0.01191 1.88314 A6 2.03148 0.00115 0.00102 -0.02336 -0.02235 2.00913 A7 1.87194 -0.00099 -0.00043 0.01323 0.01290 1.88484 A8 1.93414 -0.00328 0.00418 -0.01396 -0.00997 1.92417 A9 2.01085 0.00574 -0.00334 -0.01653 -0.02000 1.99085 A10 1.86460 0.00008 -0.00320 -0.01351 -0.01667 1.84794 A11 1.86041 -0.00128 0.00190 0.03575 0.03769 1.89810 A12 1.91432 -0.00056 0.00057 -0.00249 -0.00221 1.91211 A13 1.98942 -0.00151 -0.00180 0.01503 0.01319 2.00261 A14 2.22151 0.00347 -0.00101 -0.02636 -0.02741 2.19410 A15 2.07219 -0.00196 0.00281 0.01149 0.01427 2.08646 A16 2.01723 -0.00243 -0.00357 -0.00938 -0.01337 2.00386 A17 2.19521 0.00129 0.00420 -0.00084 0.00295 2.19816 A18 2.06840 0.00116 -0.00077 0.01377 0.01258 2.08098 A19 2.13071 0.00127 0.00171 0.00619 0.00787 2.13858 A20 2.10654 0.00142 0.00075 0.00957 0.01030 2.11684 A21 2.04591 -0.00270 -0.00246 -0.01584 -0.01832 2.02759 A22 2.13284 0.00102 0.00047 -0.00310 -0.00264 2.13020 A23 2.09278 0.00219 0.00086 0.01966 0.02051 2.11330 A24 2.05753 -0.00321 -0.00133 -0.01658 -0.01791 2.03962 D1 1.12379 0.00185 0.00380 0.14125 0.14505 1.26883 D2 -3.13020 -0.00037 0.00199 0.12527 0.12718 -3.00302 D3 -0.94398 0.00067 0.00377 0.09688 0.10069 -0.84328 D4 -0.90002 0.00227 0.00672 0.14102 0.14771 -0.75231 D5 1.12918 0.00004 0.00491 0.12505 0.12984 1.25902 D6 -2.96779 0.00108 0.00669 0.09665 0.10336 -2.86443 D7 -2.99295 0.00290 0.00494 0.12641 0.13142 -2.86153 D8 -0.96375 0.00068 0.00314 0.11043 0.11355 -0.85020 D9 1.22247 0.00172 0.00492 0.08204 0.08707 1.30954 D10 -0.48406 0.00045 0.00088 -0.06574 -0.06496 -0.54902 D11 2.73258 0.00000 0.00416 -0.12296 -0.11864 2.61394 D12 1.54451 -0.00082 -0.00143 -0.07172 -0.07329 1.47122 D13 -1.52203 -0.00127 0.00185 -0.12895 -0.12697 -1.64900 D14 -2.64648 0.00062 -0.00152 -0.05048 -0.05215 -2.69863 D15 0.57016 0.00017 0.00176 -0.10770 -0.10584 0.46432 D16 2.64280 0.00164 0.00181 0.19019 0.19194 2.83474 D17 -0.48693 0.00163 0.00177 0.17405 0.17577 -0.31116 D18 0.56862 0.00034 0.00298 0.15838 0.16139 0.73000 D19 -2.56112 0.00033 0.00294 0.14224 0.14522 -2.41589 D20 -1.44394 0.00121 0.00542 0.15628 0.16171 -1.28222 D21 1.70952 0.00121 0.00538 0.14015 0.14555 1.85507 D22 -0.01410 -0.00006 -0.00101 -0.00060 -0.00161 -0.01571 D23 3.13639 -0.00018 0.00012 0.00236 0.00249 3.13888 D24 3.13985 -0.00007 -0.00103 -0.01742 -0.01846 3.12139 D25 0.00716 -0.00019 0.00011 -0.01446 -0.01436 -0.00721 D26 -0.06919 -0.00006 -0.00344 0.02261 0.01937 -0.04983 D27 3.07895 0.00038 -0.00320 0.03641 0.03340 3.11235 D28 -3.13375 -0.00039 -0.00004 -0.03521 -0.03545 3.11399 D29 0.01440 0.00005 0.00020 -0.02142 -0.02141 -0.00702 Item Value Threshold Converged? Maximum Force 0.005737 0.000450 NO RMS Force 0.001739 0.000300 NO Maximum Displacement 0.414092 0.001800 NO RMS Displacement 0.132527 0.001200 NO Predicted change in Energy=-1.839020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.899215 2.024366 0.442304 2 1 0 -2.558239 2.180730 1.458447 3 1 0 -2.535608 2.866135 -0.143200 4 6 0 -4.438845 2.047823 0.419678 5 1 0 -4.760867 3.075195 0.562484 6 1 0 -4.804698 1.755268 -0.559711 7 6 0 -5.084783 1.183666 1.480514 8 1 0 -6.119990 1.408562 1.676481 9 6 0 -2.266075 0.761992 -0.112941 10 1 0 -1.283593 0.543519 0.269301 11 6 0 -2.800546 -0.041056 -1.010410 12 1 0 -3.785687 0.112381 -1.408629 13 1 0 -2.273038 -0.903445 -1.371261 14 6 0 -4.492885 0.213793 2.147979 15 1 0 -3.469020 -0.056252 1.972214 16 1 0 -5.023619 -0.352845 2.889711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083171 0.000000 3 H 1.087934 1.742287 0.000000 4 C 1.539975 2.152530 2.146806 0.000000 5 H 2.141129 2.540549 2.343816 1.086087 0.000000 6 H 2.169634 3.049681 2.560522 1.085651 1.733046 7 C 2.561516 2.716256 3.459110 1.513068 2.127341 8 H 3.503684 3.651007 4.275927 2.194187 2.421955 9 C 1.517483 2.137157 2.121552 2.580306 3.468587 10 H 2.198425 2.391495 2.670626 3.498737 4.311238 11 C 2.527071 3.330210 3.045325 3.015393 4.003483 12 H 2.804901 3.742301 3.278287 2.741397 3.689786 13 H 3.500457 4.195321 3.973262 4.075312 5.075257 14 C 2.954198 2.843791 4.014393 2.520637 3.282260 15 H 2.644669 2.469325 3.726470 2.788918 3.669083 16 H 4.019207 3.813872 5.074503 3.493742 4.151684 6 7 8 9 10 6 H 0.000000 7 C 2.137217 0.000000 8 H 2.617394 1.077328 0.000000 9 C 2.762391 3.265276 4.297994 0.000000 10 H 3.814941 4.040528 5.110694 1.076620 0.000000 11 C 2.728834 3.594772 4.509932 1.317572 2.068945 12 H 2.111426 3.344017 4.080068 2.100005 3.043321 13 H 3.759876 4.516034 5.425232 2.087366 2.400864 14 C 3.131287 1.317766 2.072983 3.220398 3.733323 15 H 3.387667 2.095198 3.043154 2.542533 2.834736 16 H 4.048528 2.085772 2.403438 4.226444 4.653795 11 12 13 14 15 11 C 0.000000 12 H 1.073603 0.000000 13 H 1.073402 1.822473 0.000000 14 C 3.592266 3.627653 4.308246 0.000000 15 H 3.056654 3.399826 3.650607 1.073367 0.000000 16 H 4.500023 4.497181 5.101444 1.073743 1.829356 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488745 0.971538 -0.620973 2 1 0 -0.021273 0.892724 -1.594892 3 1 0 -1.030721 1.914786 -0.609007 4 6 0 0.607246 1.029050 0.459314 5 1 0 1.079969 2.005408 0.406005 6 1 0 0.163603 0.967422 1.448264 7 6 0 1.672513 -0.035711 0.314858 8 1 0 2.582314 0.160165 0.857565 9 6 0 -1.498749 -0.148741 -0.454780 10 1 0 -1.976518 -0.465206 -1.366206 11 6 0 -1.836808 -0.722997 0.681857 12 1 0 -1.377096 -0.466360 1.617499 13 1 0 -2.582593 -1.494224 0.716567 14 6 0 1.564596 -1.140386 -0.395461 15 1 0 0.670375 -1.384533 -0.936642 16 1 0 2.371615 -1.846700 -0.448043 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3691235 2.5821407 2.2054790 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 224.3612783771 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= 8.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauce_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.013491 0.007734 -0.004311 Ang= 1.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723837. 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) = -231.685321149 A.U. after 13 cycles NFock= 13 Conv=0.26D-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 0.000117857 -0.000019615 -0.003926434 2 1 -0.000375231 0.000126280 0.000572464 3 1 0.000945889 -0.000105685 0.000348873 4 6 0.001442818 0.002456623 0.001491325 5 1 -0.000837561 -0.000244706 0.001249387 6 1 -0.000324893 0.000525174 0.000343602 7 6 -0.000150454 -0.002204343 0.000215940 8 1 0.000357688 -0.001134413 -0.000084030 9 6 -0.000891473 -0.001197618 -0.001956722 10 1 0.000813391 0.000352527 -0.001749164 11 6 0.001568877 0.000370560 0.001822029 12 1 0.001406630 -0.000588824 -0.000420649 13 1 -0.000079654 0.000032710 -0.000148988 14 6 -0.001914433 0.002241595 0.000831552 15 1 -0.002577173 -0.000327247 0.001448695 16 1 0.000497724 -0.000283017 -0.000037880 ------------------------------------------------------------------- Cartesian Forces: Max 0.003926434 RMS 0.001236324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010503246 RMS 0.002558783 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.47D-03 DEPred=-1.84D-03 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 6.01D-01 DXNew= 8.4853D-01 1.8042D+00 Trust test= 7.98D-01 RLast= 6.01D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00237 0.00927 0.01263 0.01304 Eigenvalues --- 0.02660 0.02682 0.02697 0.02722 0.03525 Eigenvalues --- 0.03742 0.05294 0.05477 0.09539 0.09649 Eigenvalues --- 0.12840 0.13344 0.13784 0.15999 0.16000 Eigenvalues --- 0.16063 0.16109 0.16155 0.21344 0.22102 Eigenvalues --- 0.22961 0.27008 0.28444 0.29386 0.36166 Eigenvalues --- 0.36989 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37462 0.53693 Eigenvalues --- 0.56161 1.20819 RFO step: Lambda=-2.64104494D-03 EMin= 1.32577074D-03 Quartic linear search produced a step of -0.00496. Iteration 1 RMS(Cart)= 0.12883282 RMS(Int)= 0.00921047 Iteration 2 RMS(Cart)= 0.01582149 RMS(Int)= 0.00027486 Iteration 3 RMS(Cart)= 0.00017702 RMS(Int)= 0.00025461 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04690 0.00044 0.00000 0.00650 0.00649 2.05339 R2 2.05590 0.00005 -0.00002 0.01113 0.01111 2.06700 R3 2.91013 0.00344 0.00006 0.00303 0.00309 2.91322 R4 2.86763 0.00293 0.00012 -0.01961 -0.01949 2.84814 R5 2.05241 0.00018 -0.00002 0.01083 0.01080 2.06321 R6 2.05158 -0.00034 -0.00002 0.00914 0.00912 2.06070 R7 2.85929 0.00426 0.00008 -0.00431 -0.00422 2.85506 R8 2.03585 -0.00060 -0.00001 0.00313 0.00312 2.03898 R9 2.49022 -0.00186 -0.00003 -0.01088 -0.01091 2.47931 R10 2.03452 0.00005 -0.00002 0.00693 0.00690 2.04142 R11 2.48985 -0.00191 -0.00001 -0.01543 -0.01544 2.47441 R12 2.02882 -0.00122 -0.00003 0.00366 0.00363 2.03245 R13 2.02844 -0.00002 -0.00001 0.00235 0.00234 2.03078 R14 2.02837 -0.00261 -0.00003 -0.00441 -0.00443 2.02394 R15 2.02908 -0.00012 0.00000 0.00213 0.00212 2.03120 A1 1.86291 0.00081 0.00006 -0.01807 -0.01803 1.84487 A2 1.90319 -0.00261 -0.00001 -0.01776 -0.01759 1.88560 A3 1.90922 -0.00167 0.00000 -0.01066 -0.01053 1.89869 A4 1.89067 -0.00143 -0.00010 0.01511 0.01473 1.90541 A5 1.88314 -0.00319 -0.00006 -0.00741 -0.00813 1.87501 A6 2.00913 0.00767 0.00011 0.03537 0.03527 2.04440 A7 1.88484 -0.00152 -0.00006 0.00701 0.00590 1.89075 A8 1.92417 -0.00341 0.00005 -0.03022 -0.02984 1.89433 A9 1.99085 0.01050 0.00010 0.05134 0.05103 2.04188 A10 1.84794 0.00132 0.00008 -0.01945 -0.01945 1.82848 A11 1.89810 -0.00485 -0.00019 0.00747 0.00622 1.90432 A12 1.91211 -0.00269 0.00001 -0.02028 -0.01976 1.89235 A13 2.00261 -0.00307 -0.00007 -0.02116 -0.02126 1.98135 A14 2.19410 0.00767 0.00014 0.03584 0.03594 2.23004 A15 2.08646 -0.00460 -0.00007 -0.01474 -0.01484 2.07162 A16 2.00386 -0.00156 0.00007 -0.03343 -0.03353 1.97033 A17 2.19816 0.00462 -0.00001 0.03854 0.03836 2.23652 A18 2.08098 -0.00307 -0.00006 -0.00448 -0.00471 2.07627 A19 2.13858 0.00108 -0.00004 0.02000 0.01996 2.15854 A20 2.11684 -0.00039 -0.00005 0.01120 0.01115 2.12799 A21 2.02759 -0.00068 0.00009 -0.03118 -0.03109 1.99650 A22 2.13020 0.00154 0.00001 0.01309 0.01308 2.14328 A23 2.11330 -0.00021 -0.00010 0.01974 0.01962 2.13292 A24 2.03962 -0.00134 0.00009 -0.03296 -0.03289 2.00673 D1 1.26883 -0.00025 -0.00072 -0.02708 -0.02764 1.24119 D2 -3.00302 -0.00135 -0.00063 -0.06243 -0.06291 -3.06593 D3 -0.84328 0.00021 -0.00050 -0.07485 -0.07563 -0.91891 D4 -0.75231 0.00096 -0.00073 -0.00438 -0.00477 -0.75708 D5 1.25902 -0.00014 -0.00064 -0.03973 -0.04004 1.21898 D6 -2.86443 0.00143 -0.00051 -0.05215 -0.05276 -2.91718 D7 -2.86153 0.00102 -0.00065 -0.02962 -0.03032 -2.89185 D8 -0.85020 -0.00008 -0.00056 -0.06497 -0.06559 -0.91579 D9 1.30954 0.00149 -0.00043 -0.07738 -0.07831 1.23123 D10 -0.54902 0.00012 0.00032 -0.16982 -0.16966 -0.71868 D11 2.61394 0.00090 0.00059 -0.20406 -0.20345 2.41048 D12 1.47122 -0.00155 0.00036 -0.20090 -0.20054 1.27069 D13 -1.64900 -0.00077 0.00063 -0.23514 -0.23433 -1.88334 D14 -2.69863 -0.00069 0.00026 -0.16362 -0.16347 -2.86210 D15 0.46432 0.00009 0.00053 -0.19787 -0.19727 0.26706 D16 2.83474 0.00071 -0.00095 0.17719 0.17647 3.01121 D17 -0.31116 0.00105 -0.00087 0.16129 0.16067 -0.15049 D18 0.73000 -0.00077 -0.00080 0.12905 0.12803 0.85804 D19 -2.41589 -0.00043 -0.00072 0.11315 0.11223 -2.30367 D20 -1.28222 0.00181 -0.00080 0.15913 0.15829 -1.12394 D21 1.85507 0.00214 -0.00072 0.14323 0.14248 1.99755 D22 -0.01571 -0.00014 0.00001 -0.00817 -0.00815 -0.02386 D23 3.13888 -0.00012 -0.00001 0.00438 0.00437 -3.13993 D24 3.12139 0.00022 0.00009 -0.02476 -0.02468 3.09671 D25 -0.00721 0.00023 0.00007 -0.01222 -0.01216 -0.01936 D26 -0.04983 0.00006 -0.00010 0.01851 0.01854 -0.03128 D27 3.11235 -0.00048 -0.00017 0.01778 0.01774 3.13009 D28 3.11399 0.00084 0.00018 -0.01682 -0.01677 3.09722 D29 -0.00702 0.00030 0.00011 -0.01755 -0.01757 -0.02459 Item Value Threshold Converged? Maximum Force 0.010503 0.000450 NO RMS Force 0.002559 0.000300 NO Maximum Displacement 0.431869 0.001800 NO RMS Displacement 0.134689 0.001200 NO Predicted change in Energy=-1.864182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869165 2.043715 0.413688 2 1 0 -2.491943 2.162915 1.425721 3 1 0 -2.500602 2.909775 -0.143560 4 6 0 -4.408922 2.095199 0.469051 5 1 0 -4.710515 3.121224 0.688925 6 1 0 -4.798514 1.899146 -0.530410 7 6 0 -5.091803 1.160166 1.439622 8 1 0 -6.153824 1.329885 1.526256 9 6 0 -2.243913 0.815257 -0.195827 10 1 0 -1.194510 0.716434 0.040766 11 6 0 -2.816846 -0.102778 -0.933047 12 1 0 -3.863327 -0.100927 -1.181299 13 1 0 -2.268680 -0.938775 -1.327356 14 6 0 -4.549405 0.192059 2.139547 15 1 0 -3.510500 -0.059786 2.073675 16 1 0 -5.124239 -0.423678 2.807208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086608 0.000000 3 H 1.093812 1.737964 0.000000 4 C 1.541612 2.143505 2.163449 0.000000 5 H 2.151128 2.526517 2.370962 1.091802 0.000000 6 H 2.152814 3.035835 2.539965 1.090477 1.728583 7 C 2.602560 2.786570 3.504557 1.510834 2.134168 8 H 3.540670 3.756783 4.316291 2.179007 2.448093 9 C 1.507169 2.122998 2.110835 2.601457 3.490616 10 H 2.169151 2.386156 2.559413 3.523757 4.308760 11 C 2.534535 3.286748 3.130299 3.054780 4.075655 12 H 2.851637 3.715136 3.463849 2.800767 3.820697 13 H 3.505291 4.153283 4.033175 4.124646 5.148936 14 C 3.038161 2.937171 4.098311 2.536185 3.272655 15 H 2.755283 2.529369 3.841135 2.833009 3.671021 16 H 4.111244 3.940553 5.167438 3.510469 4.150255 6 7 8 9 10 6 H 0.000000 7 C 2.124414 0.000000 8 H 2.528003 1.078980 0.000000 9 C 2.795129 3.302141 4.303233 0.000000 10 H 3.835869 4.164443 5.213233 1.080272 0.000000 11 C 2.845491 3.521365 4.385900 1.309402 2.061891 12 H 2.301852 3.157330 3.824193 2.105481 3.046983 13 H 3.884453 4.475683 5.327688 2.087486 2.401107 14 C 3.178816 1.311992 2.060324 3.340305 3.991887 15 H 3.503948 2.095430 3.036119 2.742368 3.177900 16 H 4.079375 2.092823 2.403303 4.341597 4.939213 11 12 13 14 15 11 C 0.000000 12 H 1.075525 0.000000 13 H 1.074643 1.807269 0.000000 14 C 3.539706 3.403609 4.301151 0.000000 15 H 3.085997 3.274299 3.725822 1.071022 0.000000 16 H 4.406421 4.195504 5.051154 1.074867 1.809597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563245 1.034627 -0.518674 2 1 0 -0.157403 1.020374 -1.526545 3 1 0 -1.105823 1.980359 -0.431352 4 6 0 0.618195 1.035457 0.471662 5 1 0 1.105008 2.011589 0.424634 6 1 0 0.221004 0.971542 1.485218 7 6 0 1.659412 -0.045405 0.297810 8 1 0 2.521847 0.081161 0.933723 9 6 0 -1.571098 -0.078048 -0.385469 10 1 0 -2.201701 -0.180339 -1.256598 11 6 0 -1.741775 -0.898455 0.620679 12 1 0 -1.132212 -0.890409 1.506751 13 1 0 -2.504786 -1.655173 0.613781 14 6 0 1.611126 -1.087192 -0.498225 15 1 0 0.770117 -1.298594 -1.126795 16 1 0 2.408259 -1.806418 -0.549519 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2482411 2.5982077 2.1522772 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 223.5408809760 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= 8.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauce_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998836 -0.044613 -0.013638 -0.012278 Ang= -5.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723821. 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) = -231.686102948 A.U. after 13 cycles NFock= 13 Conv=0.24D-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 -0.001488665 0.005712450 0.005700504 2 1 0.000941776 -0.000721515 -0.000213765 3 1 -0.003359800 -0.002382602 0.001596855 4 6 0.000695375 0.003065084 -0.011858570 5 1 0.001269356 -0.003936796 0.002559404 6 1 -0.000601763 -0.000032265 0.001629163 7 6 -0.005508290 0.002941223 -0.001363942 8 1 0.001235556 0.000378426 0.000723352 9 6 0.007900708 0.000472950 0.007050373 10 1 -0.001077332 -0.000025094 -0.003723575 11 6 -0.007157886 -0.007996433 -0.007284266 12 1 0.001378724 0.002724939 0.001674019 13 1 0.001857570 0.001361335 0.001146724 14 6 0.004623648 -0.005115651 0.004050889 15 1 0.001196513 0.001677265 -0.000420195 16 1 -0.001905488 0.001876683 -0.001266970 ------------------------------------------------------------------- Cartesian Forces: Max 0.011858570 RMS 0.003818926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006970410 RMS 0.001993574 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.82D-04 DEPred=-1.86D-03 R= 4.19D-01 Trust test= 4.19D-01 RLast= 6.37D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00238 0.00996 0.01283 0.01457 Eigenvalues --- 0.02682 0.02690 0.02695 0.02712 0.03451 Eigenvalues --- 0.05172 0.05225 0.05574 0.09952 0.10114 Eigenvalues --- 0.13319 0.13882 0.15504 0.15982 0.16000 Eigenvalues --- 0.16044 0.16093 0.16444 0.21698 0.21991 Eigenvalues --- 0.23396 0.26899 0.28628 0.29167 0.36680 Eigenvalues --- 0.37016 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37375 0.37624 0.54048 Eigenvalues --- 0.57918 1.09402 RFO step: Lambda=-1.64826169D-03 EMin= 1.42423843D-03 Quartic linear search produced a step of -0.29217. Iteration 1 RMS(Cart)= 0.07573886 RMS(Int)= 0.00304036 Iteration 2 RMS(Cart)= 0.00413484 RMS(Int)= 0.00012576 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00012560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05339 0.00005 -0.00190 0.00113 -0.00076 2.05263 R2 2.06700 -0.00383 -0.00325 -0.00436 -0.00760 2.05940 R3 2.91322 -0.00119 -0.00090 -0.00085 -0.00176 2.91147 R4 2.84814 0.00449 0.00569 0.00769 0.01338 2.86152 R5 2.06321 -0.00353 -0.00316 -0.00370 -0.00686 2.05635 R6 2.06070 -0.00127 -0.00266 -0.00102 -0.00368 2.05702 R7 2.85506 0.00018 0.00123 0.00023 0.00146 2.85652 R8 2.03898 -0.00110 -0.00091 -0.00188 -0.00279 2.03619 R9 2.47931 0.00403 0.00319 0.00314 0.00633 2.48564 R10 2.04142 -0.00186 -0.00202 -0.00153 -0.00355 2.03787 R11 2.47441 0.00697 0.00451 0.00522 0.00973 2.48414 R12 2.03245 -0.00172 -0.00106 -0.00283 -0.00390 2.02855 R13 2.03078 -0.00053 -0.00068 -0.00049 -0.00118 2.02960 R14 2.02394 0.00079 0.00129 0.00016 0.00146 2.02540 R15 2.03120 -0.00084 -0.00062 -0.00132 -0.00194 2.02926 A1 1.84487 0.00014 0.00527 -0.00161 0.00375 1.84862 A2 1.88560 0.00253 0.00514 0.01177 0.01691 1.90251 A3 1.89869 -0.00001 0.00308 -0.00064 0.00241 1.90110 A4 1.90541 -0.00215 -0.00430 -0.01291 -0.01718 1.88823 A5 1.87501 0.00171 0.00237 0.00125 0.00364 1.87865 A6 2.04440 -0.00204 -0.01030 0.00168 -0.00865 2.03575 A7 1.89075 0.00090 -0.00173 0.00066 -0.00108 1.88967 A8 1.89433 0.00173 0.00872 0.00830 0.01694 1.91127 A9 2.04188 -0.00238 -0.01491 0.00159 -0.01333 2.02855 A10 1.82848 0.00048 0.00568 0.00531 0.01101 1.83949 A11 1.90432 -0.00135 -0.00182 -0.01563 -0.01731 1.88701 A12 1.89235 0.00093 0.00577 0.00040 0.00612 1.89847 A13 1.98135 0.00119 0.00621 0.00413 0.01017 1.99152 A14 2.23004 -0.00217 -0.01050 -0.00323 -0.01391 2.21613 A15 2.07162 0.00099 0.00434 -0.00036 0.00379 2.07542 A16 1.97033 0.00398 0.00980 0.00554 0.01483 1.98516 A17 2.23652 -0.00398 -0.01121 0.00166 -0.01004 2.22648 A18 2.07627 0.00001 0.00138 -0.00666 -0.00577 2.07050 A19 2.15854 -0.00237 -0.00583 -0.00268 -0.00855 2.14999 A20 2.12799 -0.00136 -0.00326 -0.00321 -0.00650 2.12149 A21 1.99650 0.00374 0.00908 0.00615 0.01520 2.01170 A22 2.14328 -0.00032 -0.00382 0.00091 -0.00293 2.14035 A23 2.13292 -0.00271 -0.00573 -0.00335 -0.00909 2.12383 A24 2.00673 0.00305 0.00961 0.00259 0.01219 2.01893 D1 1.24119 -0.00128 0.00808 -0.00419 0.00380 1.24500 D2 -3.06593 0.00061 0.01838 0.00654 0.02489 -3.04104 D3 -0.91891 0.00154 0.02210 0.01509 0.03722 -0.88169 D4 -0.75708 -0.00168 0.00139 -0.00187 -0.00051 -0.75759 D5 1.21898 0.00021 0.01170 0.00886 0.02057 1.23955 D6 -2.91718 0.00114 0.01541 0.01741 0.03290 -2.88428 D7 -2.89185 -0.00069 0.00886 0.00589 0.01470 -2.87716 D8 -0.91579 0.00120 0.01916 0.01661 0.03578 -0.88001 D9 1.23123 0.00213 0.02288 0.02516 0.04811 1.27934 D10 -0.71868 -0.00091 0.04957 -0.19462 -0.14514 -0.86381 D11 2.41048 0.00041 0.05944 -0.14179 -0.08224 2.32824 D12 1.27069 0.00012 0.05859 -0.19617 -0.13767 1.13301 D13 -1.88334 0.00144 0.06846 -0.14333 -0.07477 -1.95811 D14 -2.86210 -0.00279 0.04776 -0.21112 -0.16346 -3.02557 D15 0.26706 -0.00147 0.05764 -0.15829 -0.10056 0.16649 D16 3.01121 -0.00097 -0.05156 0.11697 0.06542 3.07663 D17 -0.15049 -0.00008 -0.04694 0.14949 0.10260 -0.04790 D18 0.85804 0.00073 -0.03741 0.12798 0.09050 0.94853 D19 -2.30367 0.00162 -0.03279 0.16051 0.12767 -2.17599 D20 -1.12394 0.00037 -0.04625 0.12957 0.08334 -1.04060 D21 1.99755 0.00126 -0.04163 0.16209 0.12051 2.11806 D22 -0.02386 0.00037 0.00238 -0.00707 -0.00466 -0.02852 D23 -3.13993 -0.00036 -0.00128 -0.01466 -0.01591 3.12734 D24 3.09671 0.00130 0.00721 0.02697 0.03415 3.13086 D25 -0.01936 0.00057 0.00355 0.01938 0.02291 0.00354 D26 -0.03128 -0.00043 -0.00542 -0.01563 -0.02090 -0.05218 D27 3.13009 -0.00082 -0.00518 -0.03186 -0.03690 3.09320 D28 3.09722 0.00098 0.00490 0.04008 0.04483 -3.14114 D29 -0.02459 0.00059 0.00513 0.02384 0.02883 0.00424 Item Value Threshold Converged? Maximum Force 0.006970 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.252807 0.001800 NO RMS Displacement 0.075959 0.001200 NO Predicted change in Energy=-1.216584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.860690 2.016899 0.448332 2 1 0 -2.501019 2.083240 1.471110 3 1 0 -2.483627 2.904486 -0.059266 4 6 0 -4.399959 2.082747 0.452503 5 1 0 -4.697270 3.098539 0.705274 6 1 0 -4.773707 1.914735 -0.555950 7 6 0 -5.106481 1.137371 1.396984 8 1 0 -6.177255 1.255645 1.418695 9 6 0 -2.234603 0.808202 -0.215012 10 1 0 -1.164631 0.751553 -0.093014 11 6 0 -2.835431 -0.109529 -0.939455 12 1 0 -3.895314 -0.123339 -1.109105 13 1 0 -2.286555 -0.907661 -1.403394 14 6 0 -4.550530 0.234241 2.175058 15 1 0 -3.493186 0.059896 2.194263 16 1 0 -5.136451 -0.387193 2.825938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086204 0.000000 3 H 1.089790 1.736893 0.000000 4 C 1.540682 2.154886 2.146972 0.000000 5 H 2.146856 2.537884 2.349977 1.088173 0.000000 6 H 2.163020 3.049997 2.543770 1.088528 1.731450 7 C 2.591735 2.772832 3.481770 1.511607 2.119457 8 H 3.538462 3.768603 4.306498 2.185499 2.468923 9 C 1.514252 2.130659 2.116760 2.599770 3.486731 10 H 2.184210 2.450675 2.525076 3.540764 4.315686 11 C 2.539348 3.275804 3.159554 3.031727 4.057496 12 H 2.841949 3.670226 3.501820 2.749563 3.783596 13 H 3.508785 4.153824 4.046972 4.105286 5.129100 14 C 3.002501 2.848655 4.049012 2.531174 3.222732 15 H 2.697812 2.366699 3.766868 2.819200 3.591692 16 H 4.075752 3.857991 5.118303 3.503743 4.103708 6 7 8 9 10 6 H 0.000000 7 C 2.128141 0.000000 8 H 2.510691 1.077505 0.000000 9 C 2.790646 3.309768 4.291119 0.000000 10 H 3.820044 4.231682 5.259826 1.078394 0.000000 11 C 2.828717 3.488750 4.311886 1.314550 2.061431 12 H 2.287204 3.055617 3.674047 2.103600 3.042122 13 H 3.856165 4.469481 5.270828 2.087855 2.393491 14 C 3.214385 1.315342 2.064361 3.377185 4.108050 15 H 3.555817 2.097456 3.039004 2.819326 3.336494 16 H 4.107021 2.089761 2.400525 4.370019 5.058891 11 12 13 14 15 11 C 0.000000 12 H 1.073464 0.000000 13 H 1.074020 1.813801 0.000000 14 C 3.572104 3.367921 4.385754 0.000000 15 H 3.206483 3.332794 3.916026 1.071793 0.000000 16 H 4.421535 4.134561 5.126406 1.073838 1.816376 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548671 1.016326 -0.531965 2 1 0 -0.124536 0.968301 -1.530785 3 1 0 -1.064388 1.974491 -0.471986 4 6 0 0.595820 1.020812 0.499452 5 1 0 1.098318 1.984602 0.447249 6 1 0 0.180101 0.965700 1.503958 7 6 0 1.638946 -0.062169 0.344544 8 1 0 2.455834 0.010443 1.043427 9 6 0 -1.588907 -0.074499 -0.387154 10 1 0 -2.302451 -0.104016 -1.195186 11 6 0 -1.732846 -0.917269 0.611376 12 1 0 -1.066468 -0.951250 1.452274 13 1 0 -2.536827 -1.629022 0.634629 14 6 0 1.645650 -1.033027 -0.542876 15 1 0 0.859583 -1.166867 -1.259064 16 1 0 2.440884 -1.753426 -0.584781 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2936634 2.5672857 2.1697933 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 223.5669714553 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= 7.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauce_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.009997 0.002613 -0.002903 Ang= -1.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723765. 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) = -231.687356923 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001247672 0.000914058 0.002015411 2 1 -0.000080386 -0.000018877 0.000041227 3 1 -0.000334994 -0.001368296 0.000130453 4 6 0.000351951 0.000515240 -0.004612835 5 1 0.000537758 -0.000732821 0.001200348 6 1 0.000701037 0.000083726 0.000778384 7 6 -0.001044007 -0.000142171 0.001614551 8 1 0.000247091 -0.000307896 -0.000325002 9 6 0.002719035 0.001801688 -0.001596783 10 1 -0.000771015 -0.000238824 0.000112473 11 6 -0.002713605 -0.001940049 -0.001978100 12 1 0.000433505 0.000970475 0.001474718 13 1 0.000984102 0.000418325 0.001016852 14 6 0.001034490 -0.000893371 0.001260476 15 1 0.000131434 0.000182619 -0.000701873 16 1 -0.000948723 0.000756174 -0.000430301 ------------------------------------------------------------------- Cartesian Forces: Max 0.004612835 RMS 0.001270779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001996489 RMS 0.000679059 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.25D-03 DEPred=-1.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-01 DXNew= 1.4270D+00 1.2269D+00 Trust test= 1.03D+00 RLast= 4.09D-01 DXMaxT set to 1.23D+00 ITU= 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00239 0.00989 0.01280 0.01736 Eigenvalues --- 0.02680 0.02693 0.02708 0.02807 0.03515 Eigenvalues --- 0.04705 0.05219 0.05637 0.09858 0.10100 Eigenvalues --- 0.13123 0.13475 0.13872 0.15982 0.16027 Eigenvalues --- 0.16051 0.16087 0.16200 0.21499 0.21989 Eigenvalues --- 0.22890 0.26954 0.28391 0.29848 0.36136 Eigenvalues --- 0.36988 0.37184 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37374 0.37406 0.53940 Eigenvalues --- 0.57441 1.09729 RFO step: Lambda=-6.57671337D-04 EMin= 1.49336831D-03 Quartic linear search produced a step of 0.23078. Iteration 1 RMS(Cart)= 0.08195393 RMS(Int)= 0.00465567 Iteration 2 RMS(Cart)= 0.00723067 RMS(Int)= 0.00009588 Iteration 3 RMS(Cart)= 0.00002883 RMS(Int)= 0.00009456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05263 0.00001 -0.00018 0.00116 0.00099 2.05362 R2 2.05940 -0.00129 -0.00175 -0.00258 -0.00434 2.05507 R3 2.91147 -0.00104 -0.00041 -0.00366 -0.00407 2.90740 R4 2.86152 -0.00011 0.00309 -0.00203 0.00106 2.86258 R5 2.05635 -0.00055 -0.00158 -0.00037 -0.00195 2.05439 R6 2.05702 -0.00097 -0.00085 -0.00183 -0.00268 2.05434 R7 2.85652 0.00141 0.00034 0.00463 0.00496 2.86149 R8 2.03619 -0.00029 -0.00064 -0.00034 -0.00099 2.03520 R9 2.48564 0.00014 0.00146 -0.00290 -0.00144 2.48419 R10 2.03787 -0.00074 -0.00082 -0.00178 -0.00260 2.03527 R11 2.48414 0.00069 0.00225 -0.00174 0.00050 2.48464 R12 2.02855 -0.00067 -0.00090 -0.00194 -0.00284 2.02571 R13 2.02960 -0.00025 -0.00027 -0.00050 -0.00077 2.02883 R14 2.02540 0.00009 0.00034 0.00003 0.00037 2.02576 R15 2.02926 -0.00018 -0.00045 -0.00024 -0.00069 2.02857 A1 1.84862 0.00003 0.00087 0.00149 0.00245 1.85108 A2 1.90251 0.00058 0.00390 0.00869 0.01257 1.91508 A3 1.90110 0.00039 0.00056 0.00733 0.00783 1.90893 A4 1.88823 0.00003 -0.00396 -0.00719 -0.01123 1.87700 A5 1.87865 -0.00010 0.00084 -0.01104 -0.01034 1.86831 A6 2.03575 -0.00087 -0.00200 0.00041 -0.00171 2.03405 A7 1.88967 -0.00037 -0.00025 -0.01034 -0.01073 1.87894 A8 1.91127 -0.00038 0.00391 0.00214 0.00597 1.91723 A9 2.02855 0.00069 -0.00308 0.00816 0.00494 2.03349 A10 1.83949 0.00057 0.00254 0.00639 0.00901 1.84850 A11 1.88701 -0.00073 -0.00399 -0.01441 -0.01849 1.86852 A12 1.89847 0.00022 0.00141 0.00769 0.00905 1.90752 A13 1.99152 -0.00032 0.00235 -0.00674 -0.00444 1.98708 A14 2.21613 0.00060 -0.00321 0.00980 0.00654 2.22267 A15 2.07542 -0.00029 0.00088 -0.00294 -0.00211 2.07331 A16 1.98516 0.00106 0.00342 0.00230 0.00539 1.99055 A17 2.22648 -0.00187 -0.00232 -0.00435 -0.00700 2.21948 A18 2.07050 0.00083 -0.00133 0.00428 0.00261 2.07310 A19 2.14999 -0.00120 -0.00197 -0.00674 -0.00891 2.14108 A20 2.12149 -0.00080 -0.00150 -0.00498 -0.00667 2.11482 A21 2.01170 0.00200 0.00351 0.01160 0.01491 2.02661 A22 2.14035 0.00000 -0.00068 0.00200 0.00131 2.14166 A23 2.12383 -0.00129 -0.00210 -0.00886 -0.01097 2.11286 A24 2.01893 0.00128 0.00281 0.00673 0.00952 2.02845 D1 1.24500 -0.00037 0.00088 -0.00606 -0.00521 1.23979 D2 -3.04104 -0.00009 0.00574 -0.00296 0.00274 -3.03830 D3 -0.88169 0.00040 0.00859 0.01532 0.02387 -0.85782 D4 -0.75759 -0.00073 -0.00012 -0.00853 -0.00858 -0.76617 D5 1.23955 -0.00045 0.00475 -0.00543 -0.00064 1.23892 D6 -2.88428 0.00004 0.00759 0.01285 0.02050 -2.86378 D7 -2.87716 -0.00002 0.00339 0.01137 0.01476 -2.86240 D8 -0.88001 0.00026 0.00826 0.01448 0.02271 -0.85731 D9 1.27934 0.00076 0.01110 0.03276 0.04384 1.32318 D10 -0.86381 0.00001 -0.03350 -0.09726 -0.13076 -0.99458 D11 2.32824 -0.00061 -0.01898 -0.15096 -0.16990 2.15834 D12 1.13301 0.00020 -0.03177 -0.09756 -0.12938 1.00364 D13 -1.95811 -0.00043 -0.01726 -0.15126 -0.16852 -2.12663 D14 -3.02557 -0.00044 -0.03772 -0.11539 -0.15312 3.10450 D15 0.16649 -0.00106 -0.02321 -0.16908 -0.19226 -0.02577 D16 3.07663 -0.00016 0.01510 0.01391 0.02902 3.10565 D17 -0.04790 -0.00023 0.02368 0.00584 0.02955 -0.01835 D18 0.94853 0.00042 0.02089 0.03314 0.05394 1.00248 D19 -2.17599 0.00035 0.02946 0.02507 0.05447 -2.12152 D20 -1.04060 0.00002 0.01923 0.02919 0.04847 -0.99213 D21 2.11806 -0.00005 0.02781 0.02112 0.04899 2.16705 D22 -0.02852 -0.00028 -0.00108 -0.01149 -0.01256 -0.04108 D23 3.12734 -0.00006 -0.00367 -0.00006 -0.00373 3.12361 D24 3.13086 -0.00036 0.00788 -0.01987 -0.01200 3.11887 D25 0.00354 -0.00013 0.00529 -0.00844 -0.00316 0.00038 D26 -0.05218 -0.00019 -0.00482 0.00334 -0.00145 -0.05363 D27 3.09320 0.00074 -0.00852 0.04422 0.03573 3.12893 D28 -3.14114 -0.00084 0.01035 -0.05260 -0.04228 3.09976 D29 0.00424 0.00008 0.00665 -0.01172 -0.00510 -0.00086 Item Value Threshold Converged? Maximum Force 0.001996 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.394960 0.001800 NO RMS Displacement 0.081821 0.001200 NO Predicted change in Energy=-4.204827D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.846325 2.016601 0.457394 2 1 0 -2.484458 2.038706 1.481864 3 1 0 -2.473339 2.923369 -0.013029 4 6 0 -4.383184 2.087620 0.447870 5 1 0 -4.668615 3.093628 0.745104 6 1 0 -4.752295 1.960608 -0.566742 7 6 0 -5.109790 1.129523 1.368195 8 1 0 -6.181036 1.239562 1.353515 9 6 0 -2.218207 0.847114 -0.272282 10 1 0 -1.141230 0.856276 -0.271092 11 6 0 -2.842245 -0.130598 -0.891473 12 1 0 -3.910292 -0.221700 -0.900101 13 1 0 -2.297430 -0.909692 -1.390303 14 6 0 -4.576740 0.228173 2.162890 15 1 0 -3.520538 0.051733 2.212517 16 1 0 -5.190987 -0.391091 2.788635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086727 0.000000 3 H 1.087495 1.737083 0.000000 4 C 1.538529 2.162567 2.135044 0.000000 5 H 2.136236 2.534998 2.328732 1.087139 0.000000 6 H 2.164419 3.057118 2.535182 1.087112 1.735419 7 C 2.596100 2.780629 3.475131 1.514233 2.107270 8 H 3.539367 3.784150 4.295307 2.184414 2.468834 9 C 1.514813 2.137243 2.107875 2.597037 3.476550 10 H 2.187326 2.505046 2.472646 3.541664 4.298935 11 C 2.535729 3.235216 3.199135 3.014768 4.050883 12 H 2.825740 3.579971 3.569760 2.715440 3.777983 13 H 3.504063 4.120361 4.076786 4.088170 5.119478 14 C 3.016873 2.849468 4.052530 2.536986 3.198342 15 H 2.719508 2.356984 3.781001 2.828952 3.567142 16 H 4.090122 3.864824 5.120603 3.503674 4.073347 6 7 8 9 10 6 H 0.000000 7 C 2.135997 0.000000 8 H 2.499718 1.076983 0.000000 9 C 2.783555 3.336491 4.301308 0.000000 10 H 3.787710 4.302487 5.309039 1.077016 0.000000 11 C 2.850769 3.440315 4.250275 1.314816 2.062097 12 H 2.362745 2.899959 3.517151 2.097540 3.037333 13 H 3.865649 4.435886 5.218259 2.083894 2.389158 14 C 3.237752 1.314578 2.061980 3.446132 4.256936 15 H 3.589611 2.097673 3.037610 2.915977 3.532238 16 H 4.120860 2.082429 2.387215 4.442948 5.226699 11 12 13 14 15 11 C 0.000000 12 H 1.071961 0.000000 13 H 1.073612 1.820702 0.000000 14 C 3.530768 3.166773 4.372090 0.000000 15 H 3.182464 3.148819 3.924365 1.071987 0.000000 16 H 4.373516 3.908407 5.109319 1.073473 1.821649 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575277 1.019854 -0.511989 2 1 0 -0.169051 0.966423 -1.518518 3 1 0 -1.078242 1.981448 -0.441230 4 6 0 0.572946 1.020588 0.512049 5 1 0 1.076407 1.981588 0.442219 6 1 0 0.168752 0.968429 1.519879 7 6 0 1.631356 -0.048800 0.341524 8 1 0 2.432108 0.012661 1.059097 9 6 0 -1.634729 -0.049135 -0.340282 10 1 0 -2.437430 0.009472 -1.055964 11 6 0 -1.668231 -0.994928 0.572458 12 1 0 -0.884801 -1.133976 1.290791 13 1 0 -2.476784 -1.700108 0.612527 14 6 0 1.671620 -0.992427 -0.572840 15 1 0 0.898865 -1.123783 -1.304106 16 1 0 2.484061 -1.693061 -0.610218 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3034579 2.5838667 2.1587218 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 223.6590110776 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauce_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 -0.015427 -0.005314 -0.009604 Ang= -2.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687647774 A.U. after 12 cycles NFock= 12 Conv=0.74D-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 0.000385583 0.000464340 -0.002034505 2 1 -0.000520230 -0.000360199 -0.000200668 3 1 0.000599592 0.000389343 0.000365816 4 6 -0.000336610 0.000281900 0.001388503 5 1 -0.000368160 0.000626344 -0.000122468 6 1 0.000881362 -0.000519460 0.000378794 7 6 -0.001056138 0.000464796 -0.001565430 8 1 -0.000223121 0.000082222 0.000151320 9 6 0.000403726 0.000083370 0.001605526 10 1 0.000122366 0.000586967 -0.000468913 11 6 -0.000780383 -0.002128688 0.000763090 12 1 -0.000151208 0.000778041 -0.000642582 13 1 0.000087490 0.000312747 -0.000439589 14 6 0.000751614 -0.001341245 0.000569368 15 1 0.000115797 0.000224027 -0.000076303 16 1 0.000088321 0.000055495 0.000328041 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128688 RMS 0.000743999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001611899 RMS 0.000483148 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.91D-04 DEPred=-4.20D-04 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 2.0634D+00 1.2477D+00 Trust test= 6.92D-01 RLast= 4.16D-01 DXMaxT set to 1.25D+00 ITU= 1 1 0 1 1 0 0 Eigenvalues --- 0.00168 0.00234 0.01005 0.01277 0.01896 Eigenvalues --- 0.02666 0.02691 0.02708 0.03405 0.03649 Eigenvalues --- 0.04733 0.05258 0.05655 0.09847 0.10121 Eigenvalues --- 0.12382 0.13335 0.13989 0.15974 0.16004 Eigenvalues --- 0.16040 0.16068 0.16241 0.21420 0.22039 Eigenvalues --- 0.22534 0.26980 0.28452 0.29623 0.36060 Eigenvalues --- 0.36988 0.37193 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37373 0.37593 0.53932 Eigenvalues --- 0.57669 1.10198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.82093542D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79443 0.20557 Iteration 1 RMS(Cart)= 0.00906531 RMS(Int)= 0.00006718 Iteration 2 RMS(Cart)= 0.00008085 RMS(Int)= 0.00002210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05362 -0.00037 -0.00020 -0.00054 -0.00075 2.05287 R2 2.05507 0.00037 0.00089 -0.00030 0.00059 2.05566 R3 2.90740 0.00013 0.00084 -0.00032 0.00052 2.90791 R4 2.86258 -0.00024 -0.00022 -0.00040 -0.00062 2.86196 R5 2.05439 0.00064 0.00040 0.00107 0.00147 2.05587 R6 2.05434 -0.00059 0.00055 -0.00222 -0.00167 2.05268 R7 2.86149 0.00012 -0.00102 0.00271 0.00169 2.86318 R8 2.03520 0.00023 0.00020 0.00020 0.00040 2.03560 R9 2.48419 0.00161 0.00030 0.00149 0.00178 2.48597 R10 2.03527 0.00013 0.00054 -0.00047 0.00006 2.03533 R11 2.48464 0.00132 -0.00010 0.00150 0.00140 2.48604 R12 2.02571 0.00009 0.00058 -0.00073 -0.00014 2.02557 R13 2.02883 0.00002 0.00016 -0.00019 -0.00003 2.02881 R14 2.02576 0.00007 -0.00008 -0.00002 -0.00009 2.02567 R15 2.02857 0.00011 0.00014 0.00007 0.00021 2.02878 A1 1.85108 -0.00016 -0.00050 -0.00003 -0.00053 1.85055 A2 1.91508 -0.00023 -0.00258 -0.00342 -0.00601 1.90907 A3 1.90893 0.00021 -0.00161 -0.00151 -0.00313 1.90580 A4 1.87700 0.00076 0.00231 0.00558 0.00790 1.88490 A5 1.86831 0.00035 0.00212 0.00189 0.00402 1.87233 A6 2.03405 -0.00084 0.00035 -0.00203 -0.00168 2.03236 A7 1.87894 0.00047 0.00221 0.00242 0.00463 1.88357 A8 1.91723 -0.00056 -0.00123 -0.00681 -0.00802 1.90921 A9 2.03349 -0.00046 -0.00102 0.00174 0.00072 2.03421 A10 1.84850 0.00009 -0.00185 0.00392 0.00207 1.85056 A11 1.86852 0.00029 0.00380 -0.00041 0.00338 1.87191 A12 1.90752 0.00025 -0.00186 -0.00029 -0.00215 1.90537 A13 1.98708 0.00063 0.00091 0.00018 0.00109 1.98817 A14 2.22267 -0.00113 -0.00134 -0.00032 -0.00167 2.22101 A15 2.07331 0.00050 0.00043 0.00005 0.00048 2.07378 A16 1.99055 0.00003 -0.00111 0.00058 -0.00051 1.99004 A17 2.21948 -0.00056 0.00144 -0.00324 -0.00179 2.21769 A18 2.07310 0.00053 -0.00054 0.00258 0.00206 2.07516 A19 2.14108 -0.00033 0.00183 -0.00363 -0.00190 2.13918 A20 2.11482 0.00009 0.00137 -0.00140 -0.00013 2.11468 A21 2.02661 0.00028 -0.00307 0.00585 0.00268 2.02929 A22 2.14166 -0.00042 -0.00027 -0.00123 -0.00150 2.14016 A23 2.11286 0.00038 0.00225 -0.00140 0.00085 2.11371 A24 2.02845 0.00005 -0.00196 0.00273 0.00077 2.02922 D1 1.23979 0.00032 0.00107 0.01839 0.01946 1.25925 D2 -3.03830 0.00040 -0.00056 0.02082 0.02024 -3.01806 D3 -0.85782 -0.00011 -0.00491 0.01594 0.01103 -0.84679 D4 -0.76617 0.00023 0.00176 0.01716 0.01893 -0.74724 D5 1.23892 0.00030 0.00013 0.01959 0.01972 1.25863 D6 -2.86378 -0.00020 -0.00421 0.01471 0.01050 -2.85329 D7 -2.86240 -0.00025 -0.00303 0.01180 0.00877 -2.85363 D8 -0.85731 -0.00017 -0.00467 0.01422 0.00956 -0.84775 D9 1.32318 -0.00068 -0.00901 0.00934 0.00034 1.32351 D10 -0.99458 -0.00049 0.02688 -0.05295 -0.02607 -1.02065 D11 2.15834 -0.00016 0.03493 -0.04569 -0.01077 2.14758 D12 1.00364 -0.00039 0.02660 -0.05274 -0.02614 0.97750 D13 -2.12663 -0.00006 0.03464 -0.04548 -0.01084 -2.13747 D14 3.10450 0.00030 0.03148 -0.04541 -0.01394 3.09056 D15 -0.02577 0.00063 0.03952 -0.03815 0.00136 -0.02440 D16 3.10565 0.00037 -0.00597 0.00260 -0.00336 3.10229 D17 -0.01835 0.00049 -0.00607 0.00861 0.00254 -0.01581 D18 1.00248 -0.00016 -0.01109 -0.00134 -0.01242 0.99005 D19 -2.12152 -0.00004 -0.01120 0.00467 -0.00652 -2.12805 D20 -0.99213 -0.00054 -0.00996 -0.00557 -0.01554 -1.00767 D21 2.16705 -0.00042 -0.01007 0.00044 -0.00964 2.15742 D22 -0.04108 0.00003 0.00258 -0.00599 -0.00340 -0.04448 D23 3.12361 -0.00031 0.00077 -0.01165 -0.01088 3.11273 D24 3.11887 0.00015 0.00247 0.00029 0.00275 3.12162 D25 0.00038 -0.00018 0.00065 -0.00538 -0.00473 -0.00435 D26 -0.05363 0.00065 0.00030 0.01266 0.01295 -0.04068 D27 3.12893 -0.00064 -0.00735 -0.01220 -0.01955 3.10938 D28 3.09976 0.00100 0.00869 0.02024 0.02893 3.12869 D29 -0.00086 -0.00029 0.00105 -0.00462 -0.00357 -0.00443 Item Value Threshold Converged? Maximum Force 0.001612 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.027632 0.001800 NO RMS Displacement 0.009079 0.001200 NO Predicted change in Energy=-7.035626D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845484 2.015529 0.458571 2 1 0 -2.492027 2.028725 1.485708 3 1 0 -2.464356 2.924377 -0.001929 4 6 0 -4.382669 2.085019 0.446557 5 1 0 -4.674437 3.093157 0.733084 6 1 0 -4.742017 1.945985 -0.569038 7 6 0 -5.111137 1.127526 1.367508 8 1 0 -6.182520 1.238414 1.353704 9 6 0 -2.217520 0.845136 -0.269102 10 1 0 -1.140637 0.861509 -0.278602 11 6 0 -2.843972 -0.131908 -0.888477 12 1 0 -3.912699 -0.212117 -0.906487 13 1 0 -2.300881 -0.902958 -1.401454 14 6 0 -4.576802 0.229477 2.166626 15 1 0 -3.520212 0.055627 2.216073 16 1 0 -5.189339 -0.383667 2.800220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086331 0.000000 3 H 1.087807 1.736670 0.000000 4 C 1.538801 2.158130 2.141398 0.000000 5 H 2.140492 2.542119 2.335206 1.087919 0.000000 6 H 2.158160 3.048160 2.542951 1.086230 1.736689 7 C 2.597672 2.772340 3.479868 1.515127 2.111139 8 H 3.541324 3.776473 4.301738 2.186119 2.469727 9 C 1.514485 2.134383 2.110818 2.595640 3.477703 10 H 2.186708 2.510267 2.466619 3.540283 4.300175 11 C 2.534961 3.229389 3.204833 3.010759 4.047358 12 H 2.822187 3.572433 3.571207 2.707108 3.767396 13 H 3.503406 4.119103 4.078467 4.083748 5.114583 14 C 3.017432 2.836764 4.053091 2.537590 3.203942 15 H 2.717588 2.341733 3.776783 2.827268 3.571845 16 H 4.090613 3.850074 5.120618 3.504976 4.077559 6 7 8 9 10 6 H 0.000000 7 C 2.134558 0.000000 8 H 2.504524 1.077194 0.000000 9 C 2.770364 3.336354 4.302254 0.000000 10 H 3.772318 4.306428 5.312915 1.077049 0.000000 11 C 2.832359 3.437395 4.248654 1.315555 2.064019 12 H 2.336460 2.898612 3.516332 2.097064 3.038296 13 H 3.842986 4.437066 5.219530 2.084468 2.391716 14 C 3.233814 1.315521 2.063281 3.446450 4.264486 15 H 3.580936 2.097634 3.038181 2.914862 3.540512 16 H 4.120592 2.083863 2.389554 4.445493 5.236564 11 12 13 14 15 11 C 0.000000 12 H 1.071884 0.000000 13 H 1.073597 1.822145 0.000000 14 C 3.530858 3.174912 4.381030 0.000000 15 H 3.182876 3.158498 3.936008 1.071938 0.000000 16 H 4.378427 3.924146 5.125126 1.073587 1.822139 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576693 1.019136 -0.512866 2 1 0 -0.162563 0.956925 -1.515233 3 1 0 -1.080112 1.981712 -0.455074 4 6 0 0.569338 1.019564 0.514034 5 1 0 1.069654 1.983922 0.456895 6 1 0 0.155510 0.955271 1.516285 7 6 0 1.630898 -0.048150 0.344656 8 1 0 2.431883 0.014775 1.062159 9 6 0 -1.633721 -0.052154 -0.343463 10 1 0 -2.442336 0.013868 -1.051854 11 6 0 -1.665014 -0.997645 0.570732 12 1 0 -0.886548 -1.124367 1.296589 13 1 0 -2.480098 -1.694544 0.621528 14 6 0 1.675047 -0.988550 -0.574198 15 1 0 0.902734 -1.117963 -1.306206 16 1 0 2.492749 -1.682806 -0.618460 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3068837 2.5822219 2.1604999 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 223.6605598089 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauce_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000340 0.000446 -0.000755 Ang= -0.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687704666 A.U. after 9 cycles NFock= 9 Conv=0.81D-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 0.000241855 -0.000077856 0.000355422 2 1 0.000109900 0.000038942 0.000127260 3 1 -0.000086112 -0.000041795 0.000089870 4 6 -0.000233862 0.000125052 0.000070784 5 1 -0.000063525 -0.000136922 -0.000083434 6 1 -0.000097888 -0.000003355 -0.000143023 7 6 -0.000136312 0.000444340 -0.000286631 8 1 0.000005212 0.000070790 0.000032581 9 6 -0.000066366 0.000276021 -0.000190917 10 1 0.000056247 -0.000090956 0.000173207 11 6 -0.000032629 0.000015143 -0.000664887 12 1 -0.000048872 -0.000163199 0.000202455 13 1 -0.000052097 -0.000204624 0.000303171 14 6 0.000220100 -0.000139341 0.000147126 15 1 0.000097726 0.000065169 -0.000018716 16 1 0.000086623 -0.000177411 -0.000114266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664887 RMS 0.000184919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000910062 RMS 0.000226509 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -5.69D-05 DEPred=-7.04D-05 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 2.0984D+00 2.3453D-01 Trust test= 8.09D-01 RLast= 7.82D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00181 0.00223 0.00995 0.01275 0.01905 Eigenvalues --- 0.02654 0.02695 0.02793 0.03475 0.04473 Eigenvalues --- 0.04727 0.05244 0.05750 0.09840 0.10138 Eigenvalues --- 0.12134 0.13352 0.13832 0.15927 0.15992 Eigenvalues --- 0.16042 0.16077 0.16182 0.21384 0.22049 Eigenvalues --- 0.22667 0.26901 0.28434 0.30023 0.36043 Eigenvalues --- 0.36996 0.37179 0.37221 0.37230 0.37230 Eigenvalues --- 0.37232 0.37234 0.37374 0.37839 0.53908 Eigenvalues --- 0.56077 1.08856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.71467198D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.79622 0.16662 0.03717 Iteration 1 RMS(Cart)= 0.00618891 RMS(Int)= 0.00002576 Iteration 2 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05287 0.00016 0.00012 -0.00002 0.00009 2.05296 R2 2.05566 -0.00010 0.00004 -0.00041 -0.00037 2.05529 R3 2.90791 0.00014 0.00005 0.00101 0.00106 2.90897 R4 2.86196 0.00015 0.00009 0.00128 0.00137 2.86333 R5 2.05587 -0.00013 -0.00023 -0.00012 -0.00035 2.05552 R6 2.05268 0.00017 0.00044 -0.00054 -0.00010 2.05258 R7 2.86318 -0.00044 -0.00053 0.00038 -0.00015 2.86303 R8 2.03560 0.00000 -0.00004 -0.00001 -0.00005 2.03555 R9 2.48597 0.00034 -0.00031 0.00111 0.00080 2.48678 R10 2.03533 0.00005 0.00008 -0.00014 -0.00005 2.03527 R11 2.48604 0.00040 -0.00030 0.00127 0.00096 2.48700 R12 2.02557 0.00006 0.00013 -0.00022 -0.00008 2.02549 R13 2.02881 -0.00002 0.00003 -0.00015 -0.00011 2.02869 R14 2.02567 0.00008 0.00001 -0.00008 -0.00008 2.02559 R15 2.02878 -0.00002 -0.00002 -0.00002 -0.00004 2.02874 A1 1.85055 -0.00007 0.00002 -0.00020 -0.00019 1.85036 A2 1.90907 0.00018 0.00076 -0.00106 -0.00030 1.90877 A3 1.90580 0.00000 0.00035 -0.00048 -0.00013 1.90567 A4 1.88490 0.00000 -0.00119 0.00132 0.00013 1.88503 A5 1.87233 0.00024 -0.00044 0.00123 0.00080 1.87314 A6 2.03236 -0.00034 0.00041 -0.00070 -0.00029 2.03207 A7 1.88357 0.00028 -0.00054 0.00183 0.00129 1.88485 A8 1.90921 0.00033 0.00141 -0.00095 0.00047 1.90968 A9 2.03421 -0.00091 -0.00033 -0.00168 -0.00201 2.03220 A10 1.85056 -0.00015 -0.00076 0.00095 0.00019 1.85075 A11 1.87191 0.00032 0.00000 -0.00021 -0.00020 1.87170 A12 1.90537 0.00019 0.00010 0.00034 0.00045 1.90582 A13 1.98817 0.00033 -0.00006 0.00087 0.00082 1.98899 A14 2.22101 -0.00072 0.00010 -0.00160 -0.00150 2.21950 A15 2.07378 0.00039 -0.00002 0.00075 0.00073 2.07452 A16 1.99004 -0.00006 -0.00010 0.00051 0.00042 1.99046 A17 2.21769 0.00009 0.00062 -0.00075 -0.00012 2.21757 A18 2.07516 -0.00003 -0.00052 0.00033 -0.00019 2.07497 A19 2.13918 -0.00001 0.00072 -0.00132 -0.00059 2.13859 A20 2.11468 0.00006 0.00028 -0.00043 -0.00014 2.11454 A21 2.02929 -0.00005 -0.00110 0.00171 0.00062 2.02991 A22 2.14016 -0.00017 0.00026 -0.00112 -0.00087 2.13929 A23 2.11371 0.00020 0.00024 0.00006 0.00030 2.11400 A24 2.02922 -0.00003 -0.00051 0.00105 0.00054 2.02976 D1 1.25925 -0.00007 -0.00377 0.00661 0.00284 1.26209 D2 -3.01806 0.00008 -0.00423 0.00823 0.00400 -3.01406 D3 -0.84679 -0.00009 -0.00313 0.00660 0.00347 -0.84333 D4 -0.74724 -0.00008 -0.00354 0.00669 0.00315 -0.74409 D5 1.25863 0.00006 -0.00399 0.00830 0.00431 1.26294 D6 -2.85329 -0.00010 -0.00290 0.00668 0.00377 -2.84951 D7 -2.85363 -0.00017 -0.00234 0.00454 0.00220 -2.85143 D8 -0.84775 -0.00003 -0.00279 0.00615 0.00336 -0.84439 D9 1.32351 -0.00019 -0.00170 0.00452 0.00282 1.32634 D10 -1.02065 0.00006 0.01017 -0.00033 0.00984 -1.01080 D11 2.14758 -0.00015 0.00851 -0.00438 0.00413 2.15171 D12 0.97750 0.00011 0.01013 -0.00016 0.00998 0.98748 D13 -2.13747 -0.00010 0.00847 -0.00421 0.00426 -2.13320 D14 3.09056 0.00007 0.00853 0.00204 0.01057 3.10113 D15 -0.02440 -0.00014 0.00687 -0.00201 0.00486 -0.01955 D16 3.10229 0.00003 -0.00039 -0.00787 -0.00827 3.09402 D17 -0.01581 -0.00006 -0.00162 -0.00909 -0.01071 -0.02652 D18 0.99005 0.00002 0.00053 -0.00897 -0.00845 0.98161 D19 -2.12805 -0.00007 -0.00070 -0.01019 -0.01089 -2.13893 D20 -1.00767 -0.00006 0.00137 -0.01015 -0.00879 -1.01646 D21 2.15742 -0.00015 0.00014 -0.01137 -0.01123 2.14619 D22 -0.04448 0.00008 0.00116 0.00232 0.00348 -0.04101 D23 3.11273 0.00022 0.00236 0.00328 0.00563 3.11837 D24 3.12162 -0.00001 -0.00011 0.00105 0.00093 3.12255 D25 -0.00435 0.00013 0.00108 0.00201 0.00309 -0.00126 D26 -0.04068 -0.00011 -0.00259 0.00226 -0.00033 -0.04101 D27 3.10938 0.00043 0.00266 0.00796 0.01061 3.11999 D28 3.12869 -0.00033 -0.00432 -0.00197 -0.00629 3.12240 D29 -0.00443 0.00021 0.00092 0.00373 0.00465 0.00022 Item Value Threshold Converged? Maximum Force 0.000910 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.020820 0.001800 NO RMS Displacement 0.006183 0.001200 NO Predicted change in Energy=-8.793826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.846836 2.016468 0.458868 2 1 0 -2.494740 2.029963 1.486520 3 1 0 -2.465310 2.925214 -0.001045 4 6 0 -4.384580 2.085723 0.445231 5 1 0 -4.678050 3.094165 0.728230 6 1 0 -4.743497 1.942414 -0.569868 7 6 0 -5.111026 1.130464 1.369962 8 1 0 -6.182129 1.244381 1.362900 9 6 0 -2.218045 0.844843 -0.267617 10 1 0 -1.141075 0.855293 -0.267585 11 6 0 -2.844370 -0.130279 -0.891221 12 1 0 -3.913199 -0.207401 -0.913587 13 1 0 -2.300694 -0.907286 -1.394371 14 6 0 -4.573367 0.228826 2.163491 15 1 0 -3.516709 0.053700 2.205551 16 1 0 -5.183080 -0.386656 2.797502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086380 0.000000 3 H 1.087613 1.736430 0.000000 4 C 1.539363 2.158445 2.141846 0.000000 5 H 2.141806 2.544479 2.335938 1.087735 0.000000 6 H 2.158959 3.048492 2.545504 1.086179 1.736626 7 C 2.596469 2.769050 3.478592 1.515049 2.110784 8 H 3.540843 3.772169 4.301196 2.186586 2.467136 9 C 1.515211 2.134963 2.111905 2.596500 3.478906 10 H 2.187620 2.507817 2.471683 3.541524 4.302835 11 C 2.535994 3.231491 3.205017 3.011480 4.047473 12 H 2.822473 3.574680 3.569648 2.706844 3.765753 13 H 3.504441 4.118813 4.081239 4.084706 5.115552 14 C 3.013686 2.832502 4.049645 2.536952 3.206415 15 H 2.711473 2.338170 3.770954 2.825075 3.574299 16 H 4.086838 3.845243 5.117286 3.504774 4.080815 6 7 8 9 10 6 H 0.000000 7 C 2.134779 0.000000 8 H 2.508486 1.077166 0.000000 9 C 2.770185 3.336553 4.304902 0.000000 10 H 3.775004 4.303230 5.312447 1.077020 0.000000 11 C 2.829489 3.440952 4.255747 1.316065 2.064337 12 H 2.330074 2.905042 3.526769 2.097151 3.038307 13 H 3.842901 4.437560 5.224725 2.084793 2.391871 14 C 3.230569 1.315947 2.064076 3.440538 4.252436 15 H 3.574241 2.097493 3.038461 2.903274 3.521731 16 H 4.117885 2.084398 2.390912 4.438804 5.222547 11 12 13 14 15 11 C 0.000000 12 H 1.071841 0.000000 13 H 1.073539 1.822407 0.000000 14 C 3.528406 3.177188 4.371976 0.000000 15 H 3.174253 3.155059 3.919391 1.071897 0.000000 16 H 4.375154 3.926437 5.113806 1.073564 1.822392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573274 1.019521 -0.514481 2 1 0 -0.157973 0.954658 -1.516249 3 1 0 -1.074661 1.983091 -0.459272 4 6 0 0.572169 1.019575 0.513915 5 1 0 1.073407 1.983351 0.458559 6 1 0 0.157897 0.953845 1.515834 7 6 0 1.632745 -0.048653 0.342334 8 1 0 2.438438 0.016492 1.054305 9 6 0 -1.632404 -0.050584 -0.344238 10 1 0 -2.435294 0.008895 -1.059643 11 6 0 -1.668228 -0.991873 0.574848 12 1 0 -0.892458 -1.115253 1.304095 13 1 0 -2.479247 -1.693820 0.619605 14 6 0 1.668410 -0.993880 -0.572537 15 1 0 0.890737 -1.123784 -1.298701 16 1 0 2.482648 -1.692113 -0.617573 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3036727 2.5842744 2.1621876 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 223.6678384529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauce_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001059 -0.000180 0.001121 Ang= 0.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687712192 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 0.000094206 -0.000086467 -0.000032146 2 1 0.000091759 -0.000032471 0.000040050 3 1 -0.000005492 0.000040430 -0.000022710 4 6 0.000014763 0.000053543 0.000329394 5 1 0.000084007 0.000013608 -0.000118747 6 1 -0.000122132 -0.000001175 -0.000154256 7 6 0.000112839 -0.000127405 -0.000073750 8 1 0.000003905 -0.000012712 -0.000008122 9 6 -0.000503425 -0.000129856 -0.000040941 10 1 0.000061856 0.000051906 0.000040821 11 6 0.000306665 0.000219040 0.000401243 12 1 -0.000081412 -0.000099407 -0.000047444 13 1 -0.000075310 0.000010683 -0.000096450 14 6 -0.000127132 0.000174613 -0.000257036 15 1 0.000052542 -0.000038602 0.000002668 16 1 0.000092361 -0.000035727 0.000037426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503425 RMS 0.000143043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374450 RMS 0.000126784 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -7.53D-06 DEPred=-8.79D-06 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 2.0984D+00 1.0782D-01 Trust test= 8.56D-01 RLast= 3.59D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00188 0.00205 0.01068 0.01294 0.01908 Eigenvalues --- 0.02674 0.02698 0.02838 0.03553 0.04313 Eigenvalues --- 0.04980 0.05282 0.05801 0.09835 0.10181 Eigenvalues --- 0.12970 0.13337 0.14497 0.15868 0.15990 Eigenvalues --- 0.16058 0.16083 0.16132 0.21539 0.22102 Eigenvalues --- 0.22673 0.26985 0.28135 0.30668 0.36197 Eigenvalues --- 0.36897 0.37200 0.37221 0.37230 0.37230 Eigenvalues --- 0.37233 0.37246 0.37416 0.37787 0.54059 Eigenvalues --- 0.58777 0.95152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.56177241D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82717 0.13415 0.03794 0.00074 Iteration 1 RMS(Cart)= 0.00455842 RMS(Int)= 0.00001315 Iteration 2 RMS(Cart)= 0.00001793 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05296 0.00007 0.00001 0.00027 0.00028 2.05324 R2 2.05529 0.00004 0.00004 0.00015 0.00020 2.05549 R3 2.90897 -0.00011 -0.00020 0.00041 0.00021 2.90918 R4 2.86333 -0.00028 -0.00021 -0.00055 -0.00077 2.86257 R5 2.05552 -0.00004 0.00000 0.00000 0.00000 2.05553 R6 2.05258 0.00018 0.00008 0.00047 0.00055 2.05313 R7 2.86303 -0.00022 -0.00004 -0.00035 -0.00040 2.86263 R8 2.03555 -0.00001 -0.00001 0.00006 0.00005 2.03560 R9 2.48678 -0.00019 -0.00021 0.00005 -0.00016 2.48662 R10 2.03527 0.00006 0.00001 0.00024 0.00025 2.03552 R11 2.48700 -0.00029 -0.00022 -0.00012 -0.00034 2.48666 R12 2.02549 0.00009 0.00002 0.00024 0.00026 2.02574 R13 2.02869 0.00000 0.00002 -0.00001 0.00002 2.02871 R14 2.02559 0.00006 0.00002 -0.00013 -0.00012 2.02547 R15 2.02874 -0.00001 0.00000 0.00003 0.00003 2.02877 A1 1.85036 -0.00003 0.00005 -0.00036 -0.00031 1.85005 A2 1.90877 0.00019 0.00027 0.00018 0.00045 1.90923 A3 1.90567 -0.00006 0.00014 -0.00048 -0.00034 1.90533 A4 1.88503 -0.00001 -0.00032 0.00023 -0.00009 1.88493 A5 1.87314 0.00018 -0.00029 0.00029 0.00001 1.87314 A6 2.03207 -0.00025 0.00012 0.00011 0.00022 2.03229 A7 1.88485 -0.00001 -0.00039 0.00034 -0.00005 1.88481 A8 1.90968 0.00020 0.00022 -0.00036 -0.00013 1.90955 A9 2.03220 -0.00037 0.00032 -0.00002 0.00029 2.03250 A10 1.85075 -0.00008 -0.00012 -0.00074 -0.00086 1.84990 A11 1.87170 0.00031 -0.00008 0.00109 0.00101 1.87271 A12 1.90582 -0.00002 0.00000 -0.00036 -0.00036 1.90546 A13 1.98899 0.00015 -0.00018 -0.00006 -0.00024 1.98875 A14 2.21950 -0.00030 0.00032 -0.00001 0.00031 2.21982 A15 2.07452 0.00015 -0.00014 0.00008 -0.00006 2.07445 A16 1.99046 -0.00011 -0.00006 -0.00091 -0.00096 1.98949 A17 2.21757 0.00009 0.00010 0.00073 0.00082 2.21839 A18 2.07497 0.00002 -0.00005 0.00019 0.00014 2.07512 A19 2.13859 0.00008 0.00018 0.00032 0.00051 2.13909 A20 2.11454 0.00005 0.00003 0.00039 0.00043 2.11496 A21 2.02991 -0.00013 -0.00022 -0.00071 -0.00093 2.02898 A22 2.13929 -0.00004 0.00021 -0.00013 0.00007 2.13937 A23 2.11400 0.00013 -0.00008 0.00089 0.00081 2.11482 A24 2.02976 -0.00009 -0.00013 -0.00075 -0.00088 2.02888 D1 1.26209 0.00003 -0.00124 0.00364 0.00240 1.26450 D2 -3.01406 0.00004 -0.00148 0.00277 0.00129 -3.01276 D3 -0.84333 -0.00011 -0.00104 0.00197 0.00092 -0.84240 D4 -0.74409 -0.00002 -0.00127 0.00385 0.00258 -0.74151 D5 1.26294 -0.00002 -0.00151 0.00298 0.00147 1.26442 D6 -2.84951 -0.00016 -0.00107 0.00218 0.00110 -2.84841 D7 -2.85143 -0.00008 -0.00073 0.00322 0.00249 -2.84894 D8 -0.84439 -0.00008 -0.00097 0.00235 0.00139 -0.84301 D9 1.32634 -0.00022 -0.00053 0.00155 0.00101 1.32735 D10 -1.01080 -0.00004 -0.00060 -0.00728 -0.00788 -1.01868 D11 2.15171 -0.00007 -0.00017 -0.00792 -0.00809 2.14361 D12 0.98748 -0.00002 -0.00062 -0.00779 -0.00840 0.97907 D13 -2.13320 -0.00005 -0.00019 -0.00843 -0.00862 -2.14182 D14 3.10113 -0.00005 -0.00117 -0.00720 -0.00837 3.09276 D15 -0.01955 -0.00009 -0.00075 -0.00784 -0.00859 -0.02813 D16 3.09402 -0.00001 0.00154 -0.00278 -0.00124 3.09278 D17 -0.02652 -0.00005 0.00173 -0.00392 -0.00219 -0.02871 D18 0.98161 0.00002 0.00190 -0.00405 -0.00215 0.97946 D19 -2.13893 -0.00002 0.00209 -0.00519 -0.00310 -2.14203 D20 -1.01646 -0.00005 0.00208 -0.00358 -0.00150 -1.01796 D21 2.14619 -0.00008 0.00228 -0.00472 -0.00244 2.14374 D22 -0.04101 0.00000 -0.00046 0.00189 0.00143 -0.03958 D23 3.11837 0.00001 -0.00055 0.00158 0.00103 3.11939 D24 3.12255 -0.00004 -0.00026 0.00070 0.00044 3.12299 D25 -0.00126 -0.00003 -0.00035 0.00039 0.00004 -0.00122 D26 -0.04101 0.00001 -0.00044 0.00000 -0.00045 -0.04145 D27 3.11999 -0.00006 -0.00110 0.00040 -0.00070 3.11929 D28 3.12240 -0.00003 0.00000 -0.00066 -0.00066 3.12174 D29 0.00022 -0.00009 -0.00066 -0.00026 -0.00092 -0.00070 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.020514 0.001800 NO RMS Displacement 0.004559 0.001200 NO Predicted change in Energy=-1.887764D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.846381 2.016804 0.459073 2 1 0 -2.493648 2.028355 1.486689 3 1 0 -2.464474 2.926320 0.000755 4 6 0 -4.384197 2.086916 0.445728 5 1 0 -4.676989 3.095739 0.728076 6 1 0 -4.743332 1.944150 -0.569684 7 6 0 -5.111311 1.131644 1.369576 8 1 0 -6.182251 1.247388 1.363291 9 6 0 -2.218160 0.846560 -0.269281 10 1 0 -1.141138 0.861841 -0.275684 11 6 0 -2.843875 -0.132347 -0.887163 12 1 0 -3.912551 -0.214967 -0.902731 13 1 0 -2.300248 -0.907688 -1.392947 14 6 0 -4.574898 0.227395 2.160835 15 1 0 -3.518566 0.050571 2.202377 16 1 0 -5.184691 -0.388850 2.794053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086530 0.000000 3 H 1.087717 1.736431 0.000000 4 C 1.539472 2.158982 2.141947 0.000000 5 H 2.141866 2.545933 2.335149 1.087737 0.000000 6 H 2.159176 3.049071 2.546223 1.086472 1.736301 7 C 2.596620 2.769470 3.478546 1.514838 2.111357 8 H 3.540853 3.772390 4.300836 2.186259 2.466924 9 C 1.514805 2.134471 2.111633 2.596428 3.478415 10 H 2.186701 2.509183 2.467734 3.541000 4.301172 11 C 2.535983 3.229003 3.207458 3.012361 4.048437 12 H 2.823479 3.571429 3.575038 2.709143 3.768909 13 H 3.504411 4.117044 4.082768 4.085489 5.116157 14 C 3.014258 2.833643 4.050189 2.536883 3.207899 15 H 2.712381 2.339721 3.772026 2.825214 3.576109 16 H 4.087419 3.846270 5.117856 3.504973 4.082693 6 7 8 9 10 6 H 0.000000 7 C 2.134550 0.000000 8 H 2.508458 1.077194 0.000000 9 C 2.769736 3.337282 4.305807 0.000000 10 H 3.772748 4.306037 5.314858 1.077150 0.000000 11 C 2.832060 3.439740 4.255933 1.315886 2.064372 12 H 2.337285 2.900650 3.524894 2.097393 3.038657 13 H 3.844398 4.437622 5.226007 2.084886 2.392289 14 C 3.229760 1.315864 2.063988 3.441372 4.257917 15 H 3.573515 2.097407 3.038364 2.904091 3.528613 16 H 4.117331 2.084807 2.391543 4.439657 5.228560 11 12 13 14 15 11 C 0.000000 12 H 1.071978 0.000000 13 H 1.073547 1.822003 0.000000 14 C 3.523655 3.165411 4.369418 0.000000 15 H 3.167637 3.141246 3.915215 1.071835 0.000000 16 H 4.369961 3.913411 5.110790 1.073578 1.821852 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574375 1.020076 -0.513395 2 1 0 -0.160952 0.954290 -1.516042 3 1 0 -1.075086 1.984114 -0.458208 4 6 0 0.572638 1.020322 0.513413 5 1 0 1.072679 1.984737 0.458321 6 1 0 0.159600 0.954172 1.516132 7 6 0 1.633178 -0.047463 0.340717 8 1 0 2.440276 0.019004 1.051015 9 6 0 -1.633715 -0.048916 -0.341090 10 1 0 -2.441296 0.016394 -1.050878 11 6 0 -1.665254 -0.995278 0.572671 12 1 0 -0.884738 -1.125192 1.295895 13 1 0 -2.477589 -1.695563 0.619730 14 6 0 1.667154 -0.994327 -0.572404 15 1 0 0.888377 -1.125435 -1.297074 16 1 0 2.480969 -1.693014 -0.618362 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3023563 2.5871362 2.1613474 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 223.6793231543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauce_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000417 -0.000455 -0.000167 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687714221 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.000015502 0.000076266 0.000092369 2 1 0.000002549 -0.000010963 -0.000002146 3 1 -0.000048094 -0.000040554 -0.000013809 4 6 0.000052794 0.000114660 0.000056639 5 1 0.000057698 -0.000036957 0.000011716 6 1 -0.000004813 -0.000048306 -0.000015522 7 6 -0.000095128 -0.000084883 -0.000075716 8 1 0.000011523 -0.000027757 -0.000000356 9 6 -0.000142781 -0.000048075 -0.000033403 10 1 -0.000011493 -0.000021896 -0.000004789 11 6 0.000022582 -0.000014453 0.000197020 12 1 -0.000001757 0.000026680 -0.000025879 13 1 0.000006774 0.000017616 -0.000034114 14 6 0.000000176 0.000090458 -0.000102387 15 1 0.000131095 -0.000023362 -0.000050435 16 1 0.000003372 0.000031527 0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197020 RMS 0.000060409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372862 RMS 0.000100531 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.03D-06 DEPred=-1.89D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 2.0984D+00 6.6163D-02 Trust test= 1.07D+00 RLast= 2.21D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00185 0.00225 0.01066 0.01297 0.01834 Eigenvalues --- 0.02688 0.02796 0.02915 0.03504 0.04497 Eigenvalues --- 0.05099 0.05264 0.05809 0.09896 0.10082 Eigenvalues --- 0.13067 0.13777 0.14580 0.15964 0.16009 Eigenvalues --- 0.16036 0.16085 0.16200 0.21472 0.22195 Eigenvalues --- 0.23204 0.26857 0.28138 0.30501 0.36353 Eigenvalues --- 0.36647 0.37187 0.37218 0.37229 0.37232 Eigenvalues --- 0.37236 0.37242 0.37310 0.37613 0.53863 Eigenvalues --- 0.58561 0.69975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.01855829D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13750 -0.09149 -0.03771 -0.00943 0.00114 Iteration 1 RMS(Cart)= 0.00243829 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05324 0.00000 0.00004 0.00004 0.00007 2.05332 R2 2.05549 -0.00004 0.00002 -0.00020 -0.00018 2.05531 R3 2.90918 -0.00015 0.00009 -0.00008 0.00001 2.90919 R4 2.86257 -0.00007 -0.00005 -0.00005 -0.00010 2.86247 R5 2.05553 -0.00005 0.00000 -0.00025 -0.00025 2.05528 R6 2.05313 0.00002 0.00006 0.00012 0.00018 2.05331 R7 2.86263 -0.00015 -0.00005 0.00003 -0.00002 2.86261 R8 2.03560 -0.00001 0.00001 -0.00007 -0.00006 2.03554 R9 2.48662 -0.00010 0.00003 -0.00017 -0.00014 2.48648 R10 2.03552 -0.00001 0.00003 -0.00004 0.00000 2.03551 R11 2.48666 -0.00010 0.00001 -0.00018 -0.00017 2.48649 R12 2.02574 0.00000 0.00003 -0.00001 0.00003 2.02577 R13 2.02871 0.00001 0.00000 -0.00001 -0.00001 2.02870 R14 2.02547 0.00013 -0.00002 0.00009 0.00007 2.02555 R15 2.02877 -0.00002 0.00000 -0.00005 -0.00005 2.02872 A1 1.85005 -0.00002 -0.00006 0.00043 0.00037 1.85042 A2 1.90923 0.00011 -0.00002 0.00034 0.00032 1.90955 A3 1.90533 0.00002 -0.00009 0.00019 0.00010 1.90543 A4 1.88493 0.00003 0.00007 -0.00029 -0.00022 1.88471 A5 1.87314 0.00015 0.00008 -0.00011 -0.00003 1.87311 A6 2.03229 -0.00027 0.00001 -0.00049 -0.00048 2.03181 A7 1.88481 0.00004 0.00010 -0.00030 -0.00020 1.88460 A8 1.90955 0.00013 -0.00007 0.00011 0.00004 1.90959 A9 2.03250 -0.00035 -0.00005 -0.00034 -0.00039 2.03211 A10 1.84990 -0.00002 -0.00010 0.00038 0.00027 1.85017 A11 1.87271 0.00019 0.00018 0.00029 0.00047 1.87318 A12 1.90546 0.00003 -0.00006 -0.00006 -0.00012 1.90534 A13 1.98875 0.00021 0.00002 0.00035 0.00037 1.98912 A14 2.21982 -0.00037 -0.00005 -0.00037 -0.00041 2.21940 A15 2.07445 0.00017 0.00003 0.00002 0.00005 2.07451 A16 1.98949 0.00005 -0.00012 0.00025 0.00013 1.98962 A17 2.21839 -0.00006 0.00010 -0.00020 -0.00010 2.21830 A18 2.07512 0.00001 0.00003 -0.00004 -0.00002 2.07510 A19 2.13909 -0.00001 0.00004 -0.00011 -0.00008 2.13902 A20 2.11496 0.00000 0.00006 -0.00006 0.00000 2.11496 A21 2.02898 0.00001 -0.00009 0.00020 0.00010 2.02908 A22 2.13937 -0.00004 -0.00004 -0.00004 -0.00008 2.13929 A23 2.11482 0.00001 0.00015 -0.00019 -0.00004 2.11478 A24 2.02888 0.00003 -0.00010 0.00022 0.00012 2.02900 D1 1.26450 -0.00001 0.00063 -0.00031 0.00031 1.26481 D2 -3.01276 0.00006 0.00053 0.00002 0.00055 -3.01221 D3 -0.84240 -0.00006 0.00035 -0.00023 0.00012 -0.84229 D4 -0.74151 -0.00007 0.00067 -0.00085 -0.00018 -0.74169 D5 1.26442 0.00000 0.00057 -0.00051 0.00006 1.26447 D6 -2.84841 -0.00011 0.00039 -0.00076 -0.00037 -2.84879 D7 -2.84894 -0.00010 0.00050 -0.00015 0.00035 -2.84858 D8 -0.84301 -0.00003 0.00040 0.00019 0.00059 -0.84242 D9 1.32735 -0.00015 0.00022 -0.00006 0.00016 1.32751 D10 -1.01868 -0.00004 -0.00070 0.00104 0.00034 -1.01834 D11 2.14361 -0.00007 -0.00082 0.00017 -0.00065 2.14296 D12 0.97907 0.00003 -0.00077 0.00158 0.00081 0.97988 D13 -2.14182 0.00000 -0.00089 0.00071 -0.00018 -2.14200 D14 3.09276 0.00000 -0.00061 0.00079 0.00018 3.09294 D15 -0.02813 -0.00003 -0.00073 -0.00008 -0.00081 -0.02894 D16 3.09278 0.00000 -0.00061 -0.00332 -0.00393 3.08885 D17 -0.02871 -0.00002 -0.00081 -0.00372 -0.00453 -0.03324 D18 0.97946 0.00003 -0.00085 -0.00293 -0.00377 0.97568 D19 -2.14203 0.00001 -0.00104 -0.00333 -0.00437 -2.14640 D20 -1.01796 -0.00007 -0.00079 -0.00349 -0.00428 -1.02224 D21 2.14374 -0.00008 -0.00099 -0.00389 -0.00488 2.13886 D22 -0.03958 -0.00003 0.00034 -0.00025 0.00009 -0.03949 D23 3.11939 -0.00001 0.00031 -0.00014 0.00018 3.11957 D24 3.12299 -0.00004 0.00014 -0.00068 -0.00054 3.12246 D25 -0.00122 -0.00003 0.00011 -0.00056 -0.00045 -0.00167 D26 -0.04145 0.00005 0.00003 0.00111 0.00115 -0.04031 D27 3.11929 -0.00002 0.00019 -0.00041 -0.00022 3.11907 D28 3.12174 0.00002 -0.00009 0.00020 0.00011 3.12185 D29 -0.00070 -0.00005 0.00006 -0.00132 -0.00126 -0.00196 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.011579 0.001800 NO RMS Displacement 0.002438 0.001200 NO Predicted change in Energy=-7.701799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.846564 2.017626 0.459350 2 1 0 -2.493912 2.029926 1.487025 3 1 0 -2.464951 2.926699 0.000132 4 6 0 -4.384396 2.087361 0.445326 5 1 0 -4.677293 3.096325 0.726558 6 1 0 -4.743174 1.943271 -0.570125 7 6 0 -5.111138 1.132432 1.369804 8 1 0 -6.181871 1.249896 1.366420 9 6 0 -2.218446 0.846875 -0.268171 10 1 0 -1.141419 0.861763 -0.274337 11 6 0 -2.844301 -0.132638 -0.884759 12 1 0 -3.913025 -0.214792 -0.900512 13 1 0 -2.300829 -0.908263 -1.390261 14 6 0 -4.574145 0.226070 2.158122 15 1 0 -3.517980 0.047252 2.196250 16 1 0 -5.183267 -0.389971 2.792141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086568 0.000000 3 H 1.087623 1.736632 0.000000 4 C 1.539477 2.159252 2.141718 0.000000 5 H 2.141626 2.546109 2.334721 1.087607 0.000000 6 H 2.159278 3.049354 2.546100 1.086566 1.736451 7 C 2.596303 2.769315 3.478175 1.514828 2.111602 8 H 3.540686 3.771477 4.300454 2.186476 2.466269 9 C 1.514753 2.134527 2.111497 2.596002 3.477850 10 H 2.186741 2.509231 2.468002 3.540750 4.300868 11 C 2.535797 3.228748 3.207254 3.011546 4.047518 12 H 2.823164 3.571131 3.574499 2.708021 3.767620 13 H 3.504242 4.116918 4.082532 4.084653 5.115196 14 C 3.013309 2.834014 4.049570 2.536549 3.209109 15 H 2.711087 2.341519 3.771342 2.824616 3.577828 16 H 4.086394 3.846019 5.117114 3.504698 4.083737 6 7 8 9 10 6 H 0.000000 7 C 2.134522 0.000000 8 H 2.510144 1.077163 0.000000 9 C 2.769028 3.336491 4.306165 0.000000 10 H 3.772240 4.305245 5.314969 1.077148 0.000000 11 C 2.830920 3.438314 4.256592 1.315796 2.064281 12 H 2.335710 2.899107 3.525898 2.097281 3.038563 13 H 3.843035 4.436241 5.226799 2.084798 2.392177 14 C 3.228109 1.315788 2.063927 3.438257 4.254947 15 H 3.570549 2.097327 3.038303 2.898544 3.523531 16 H 4.116131 2.084695 2.391454 4.436831 5.225578 11 12 13 14 15 11 C 0.000000 12 H 1.071992 0.000000 13 H 1.073540 1.822068 0.000000 14 C 3.518544 3.160171 4.364138 0.000000 15 H 3.158926 3.132836 3.906088 1.071874 0.000000 16 H 4.365384 3.908950 5.105837 1.073553 1.821931 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574293 1.020697 -0.513371 2 1 0 -0.161546 0.955174 -1.516355 3 1 0 -1.075185 1.984483 -0.457262 4 6 0 0.573103 1.020812 0.513017 5 1 0 1.072642 1.985346 0.458029 6 1 0 0.160468 0.953838 1.515948 7 6 0 1.633460 -0.046946 0.339127 8 1 0 2.443077 0.021099 1.046354 9 6 0 -1.633120 -0.048606 -0.340302 10 1 0 -2.441164 0.016168 -1.049608 11 6 0 -1.663185 -0.995330 0.573005 12 1 0 -0.882135 -1.124634 1.295784 13 1 0 -2.475342 -1.695756 0.620918 14 6 0 1.663928 -0.995982 -0.571753 15 1 0 0.882216 -1.128903 -1.292982 16 1 0 2.477614 -1.694684 -0.619164 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3004507 2.5911050 2.1628584 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 223.7207167162 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauce_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000198 -0.000329 0.000114 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687715146 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029302 0.000020462 0.000001437 2 1 -0.000035833 -0.000001519 -0.000031385 3 1 0.000007154 0.000016799 -0.000009950 4 6 0.000063064 0.000041275 0.000051782 5 1 -0.000009978 0.000010774 0.000037602 6 1 0.000022036 -0.000000084 0.000032493 7 6 -0.000105158 -0.000015935 -0.000121094 8 1 -0.000004146 -0.000004218 -0.000005723 9 6 -0.000020842 -0.000044597 0.000104558 10 1 -0.000006104 0.000000819 -0.000031759 11 6 -0.000035791 -0.000026357 0.000010387 12 1 0.000021350 -0.000009193 -0.000009368 13 1 0.000002561 -0.000010456 -0.000006282 14 6 0.000049241 0.000026390 -0.000006526 15 1 0.000083761 -0.000009227 -0.000025797 16 1 -0.000002015 0.000005067 0.000009626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121094 RMS 0.000038156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249584 RMS 0.000057986 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -9.26D-07 DEPred=-7.70D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.09D-02 DXMaxT set to 1.25D+00 ITU= 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00212 0.00271 0.01063 0.01292 0.01958 Eigenvalues --- 0.02702 0.02790 0.02929 0.03497 0.04194 Eigenvalues --- 0.05184 0.05291 0.05524 0.09852 0.09995 Eigenvalues --- 0.12921 0.13883 0.14788 0.15847 0.15979 Eigenvalues --- 0.16059 0.16107 0.16244 0.21034 0.22626 Eigenvalues --- 0.23287 0.26000 0.28620 0.31127 0.35726 Eigenvalues --- 0.36474 0.37178 0.37215 0.37229 0.37231 Eigenvalues --- 0.37236 0.37294 0.37415 0.38137 0.43813 Eigenvalues --- 0.54396 0.60400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.19688322D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18672 0.00813 -0.14747 -0.03198 -0.01540 Iteration 1 RMS(Cart)= 0.00152429 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05332 -0.00004 0.00006 -0.00006 0.00001 2.05332 R2 2.05531 0.00002 0.00000 0.00002 0.00001 2.05532 R3 2.90919 -0.00009 0.00010 -0.00017 -0.00007 2.90911 R4 2.86247 0.00002 -0.00011 0.00001 -0.00011 2.86236 R5 2.05528 0.00002 -0.00004 -0.00001 -0.00005 2.05523 R6 2.05331 -0.00004 0.00011 0.00001 0.00012 2.05343 R7 2.86261 -0.00010 -0.00006 -0.00013 -0.00019 2.86242 R8 2.03554 0.00000 0.00000 -0.00001 0.00000 2.03554 R9 2.48648 0.00002 0.00001 -0.00002 -0.00001 2.48647 R10 2.03551 -0.00001 0.00005 0.00001 0.00005 2.03557 R11 2.48649 0.00004 -0.00003 -0.00002 -0.00005 2.48645 R12 2.02577 -0.00002 0.00005 -0.00003 0.00002 2.02579 R13 2.02870 0.00001 0.00000 0.00003 0.00003 2.02872 R14 2.02555 0.00008 -0.00001 0.00012 0.00011 2.02566 R15 2.02872 0.00000 0.00000 0.00001 0.00001 2.02873 A1 1.85042 0.00000 -0.00001 0.00010 0.00010 1.85052 A2 1.90955 0.00001 0.00004 -0.00023 -0.00019 1.90936 A3 1.90543 0.00000 -0.00010 0.00001 -0.00010 1.90534 A4 1.88471 0.00002 0.00007 0.00008 0.00015 1.88486 A5 1.87311 0.00007 0.00010 0.00002 0.00012 1.87323 A6 2.03181 -0.00008 -0.00009 0.00004 -0.00005 2.03176 A7 1.88460 0.00006 0.00008 0.00012 0.00020 1.88481 A8 1.90959 0.00005 -0.00012 -0.00016 -0.00028 1.90930 A9 2.03211 -0.00020 -0.00010 -0.00020 -0.00030 2.03181 A10 1.85017 -0.00001 -0.00008 0.00015 0.00007 1.85024 A11 1.87318 0.00008 0.00033 0.00013 0.00046 1.87364 A12 1.90534 0.00004 -0.00010 0.00001 -0.00009 1.90524 A13 1.98912 0.00012 0.00008 0.00026 0.00033 1.98945 A14 2.21940 -0.00025 -0.00011 -0.00044 -0.00055 2.21885 A15 2.07451 0.00013 0.00004 0.00018 0.00022 2.07472 A16 1.98962 0.00001 -0.00015 -0.00003 -0.00019 1.98943 A17 2.21830 0.00002 0.00011 0.00020 0.00031 2.21860 A18 2.07510 -0.00003 0.00005 -0.00017 -0.00012 2.07499 A19 2.13902 0.00002 0.00003 0.00014 0.00017 2.13918 A20 2.11496 0.00000 0.00007 -0.00001 0.00006 2.11502 A21 2.02908 -0.00001 -0.00009 -0.00014 -0.00023 2.02885 A22 2.13929 -0.00003 -0.00006 0.00000 -0.00007 2.13922 A23 2.11478 0.00001 0.00018 0.00001 0.00019 2.11497 A24 2.02900 0.00002 -0.00011 -0.00001 -0.00012 2.02887 D1 1.26481 -0.00002 0.00096 -0.00153 -0.00057 1.26424 D2 -3.01221 0.00002 0.00086 -0.00138 -0.00053 -3.01274 D3 -0.84229 -0.00004 0.00054 -0.00166 -0.00112 -0.84341 D4 -0.74169 -0.00003 0.00091 -0.00158 -0.00067 -0.74236 D5 1.26447 0.00001 0.00081 -0.00143 -0.00062 1.26385 D6 -2.84879 -0.00005 0.00049 -0.00170 -0.00122 -2.85000 D7 -2.84858 -0.00008 0.00079 -0.00169 -0.00090 -2.84948 D8 -0.84242 -0.00003 0.00069 -0.00154 -0.00085 -0.84327 D9 1.32751 -0.00010 0.00037 -0.00181 -0.00145 1.32606 D10 -1.01834 -0.00004 -0.00141 -0.00037 -0.00177 -1.02012 D11 2.14296 -0.00004 -0.00167 -0.00013 -0.00180 2.14116 D12 0.97988 -0.00001 -0.00142 -0.00023 -0.00165 0.97823 D13 -2.14200 -0.00001 -0.00168 0.00000 -0.00168 -2.14368 D14 3.09294 0.00001 -0.00131 -0.00009 -0.00140 3.09154 D15 -0.02894 0.00001 -0.00157 0.00014 -0.00143 -0.03037 D16 3.08885 0.00002 -0.00142 0.00261 0.00119 3.09003 D17 -0.03324 0.00002 -0.00174 0.00308 0.00134 -0.03189 D18 0.97568 0.00001 -0.00172 0.00249 0.00077 0.97645 D19 -2.14640 0.00001 -0.00204 0.00296 0.00093 -2.14548 D20 -1.02224 -0.00004 -0.00175 0.00224 0.00050 -1.02174 D21 2.13886 -0.00003 -0.00207 0.00272 0.00065 2.13952 D22 -0.03949 -0.00002 0.00041 -0.00063 -0.00022 -0.03971 D23 3.11957 -0.00001 0.00033 -0.00050 -0.00016 3.11941 D24 3.12246 -0.00001 0.00007 -0.00013 -0.00006 3.12240 D25 -0.00167 -0.00001 0.00000 0.00000 0.00000 -0.00167 D26 -0.04031 0.00000 0.00031 -0.00042 -0.00011 -0.04042 D27 3.11907 0.00000 0.00002 0.00009 0.00011 3.11918 D28 3.12185 0.00000 0.00004 -0.00018 -0.00014 3.12171 D29 -0.00196 0.00000 -0.00025 0.00033 0.00008 -0.00187 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005141 0.001800 NO RMS Displacement 0.001524 0.001200 NO Predicted change in Energy=-5.096838D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.846624 2.017964 0.459534 2 1 0 -2.494151 2.029907 1.487278 3 1 0 -2.464500 2.926898 0.000447 4 6 0 -4.384389 2.088315 0.445536 5 1 0 -4.677096 3.097091 0.727534 6 1 0 -4.742935 1.945089 -0.570186 7 6 0 -5.111101 1.132328 1.368780 8 1 0 -6.181926 1.248940 1.365095 9 6 0 -2.219085 0.846903 -0.267870 10 1 0 -1.142043 0.862205 -0.275163 11 6 0 -2.845050 -0.133334 -0.883143 12 1 0 -3.913742 -0.216237 -0.897791 13 1 0 -2.301741 -0.909135 -1.388582 14 6 0 -4.573406 0.225955 2.156599 15 1 0 -3.517016 0.048129 2.194738 16 1 0 -5.181904 -0.391186 2.790155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086571 0.000000 3 H 1.087630 1.736702 0.000000 4 C 1.539437 2.159082 2.141797 0.000000 5 H 2.141721 2.545848 2.335209 1.087580 0.000000 6 H 2.159081 3.049161 2.545749 1.086628 1.736526 7 C 2.595946 2.769137 3.478119 1.514728 2.111836 8 H 3.540576 3.771541 4.300821 2.186614 2.467116 9 C 1.514697 2.134410 2.111540 2.595880 3.477930 10 H 2.186585 2.509566 2.467349 3.540559 4.300781 11 C 2.535915 3.228256 3.207892 3.011756 4.048002 12 H 2.823602 3.570568 3.575812 2.708689 3.768626 13 H 3.504331 4.116498 4.083018 4.084864 5.115673 14 C 3.012159 2.832938 4.048650 2.536109 3.208801 15 H 2.709356 2.339701 3.769617 2.823899 3.576961 16 H 4.085257 3.844892 5.116290 3.504453 4.083786 6 7 8 9 10 6 H 0.000000 7 C 2.134413 0.000000 8 H 2.510106 1.077161 0.000000 9 C 2.768976 3.335243 4.304918 0.000000 10 H 3.771750 4.304525 5.314172 1.077175 0.000000 11 C 2.831917 3.436283 4.254409 1.315772 2.064211 12 H 2.337995 2.896488 3.523075 2.097362 3.038588 13 H 3.843930 4.434311 5.224544 2.084825 2.392121 14 C 3.227929 1.315784 2.064052 3.436052 4.253532 15 H 3.570174 2.097332 3.038420 2.896050 3.521878 16 H 4.116159 2.084805 2.391830 4.434262 5.223757 11 12 13 14 15 11 C 0.000000 12 H 1.072003 0.000000 13 H 1.073555 1.821957 0.000000 14 C 3.515158 3.155946 4.360871 0.000000 15 H 3.155601 3.129061 3.903002 1.071932 0.000000 16 H 4.361249 3.903818 5.101515 1.073557 1.821914 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574079 1.021303 -0.512952 2 1 0 -0.161690 0.955599 -1.516075 3 1 0 -1.074965 1.985093 -0.456732 4 6 0 0.573836 1.021368 0.512795 5 1 0 1.073981 1.985521 0.457176 6 1 0 0.161396 0.955100 1.515921 7 6 0 1.632858 -0.047591 0.339007 8 1 0 2.442625 0.019168 1.046182 9 6 0 -1.632661 -0.048084 -0.339398 10 1 0 -2.441738 0.017668 -1.047478 11 6 0 -1.661692 -0.995931 0.572743 12 1 0 -0.879703 -1.126537 1.294285 13 1 0 -2.473888 -1.696316 0.620895 14 6 0 1.661750 -0.996284 -0.572275 15 1 0 0.879584 -1.127751 -1.293364 16 1 0 2.474327 -1.696236 -0.620321 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2979987 2.5941833 2.1641984 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 223.7498109506 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauce_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000151 -0.000203 0.000122 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687715732 A.U. after 8 cycles NFock= 8 Conv=0.58D-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 -0.000051394 0.000035301 0.000038370 2 1 -0.000009575 0.000017635 -0.000034129 3 1 -0.000002683 0.000005363 -0.000006090 4 6 0.000061293 -0.000000585 -0.000106180 5 1 -0.000019610 0.000013533 0.000060323 6 1 0.000021522 0.000015918 0.000061393 7 6 -0.000091341 -0.000004891 -0.000047718 8 1 0.000003705 -0.000003065 -0.000003575 9 6 0.000072535 -0.000023460 0.000075043 10 1 -0.000018636 -0.000006858 -0.000030691 11 6 -0.000082695 -0.000071253 -0.000019439 12 1 0.000029473 0.000021917 -0.000005027 13 1 0.000018724 0.000006850 -0.000001236 14 6 0.000058358 -0.000015726 0.000040026 15 1 0.000026666 -0.000000910 -0.000020177 16 1 -0.000016344 0.000010231 -0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106180 RMS 0.000039528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088725 RMS 0.000026703 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -5.86D-07 DEPred=-5.10D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.53D-03 DXMaxT set to 1.25D+00 ITU= 0 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00239 0.00256 0.00845 0.01284 0.01932 Eigenvalues --- 0.02687 0.02798 0.02913 0.03607 0.04535 Eigenvalues --- 0.05131 0.05305 0.05375 0.09894 0.10171 Eigenvalues --- 0.13361 0.14404 0.15010 0.15787 0.15965 Eigenvalues --- 0.16046 0.16137 0.16321 0.20824 0.22306 Eigenvalues --- 0.23961 0.24763 0.28712 0.31318 0.35079 Eigenvalues --- 0.36771 0.37192 0.37212 0.37231 0.37231 Eigenvalues --- 0.37266 0.37290 0.37455 0.38904 0.39867 Eigenvalues --- 0.54246 0.61832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.15356326D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.62040 -0.56112 -0.27737 0.16666 0.05143 Iteration 1 RMS(Cart)= 0.00154011 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05332 -0.00004 -0.00006 -0.00002 -0.00008 2.05324 R2 2.05532 0.00001 -0.00003 0.00002 0.00000 2.05532 R3 2.90911 -0.00004 -0.00015 0.00004 -0.00010 2.90901 R4 2.86236 0.00006 0.00002 0.00009 0.00012 2.86248 R5 2.05523 0.00003 -0.00003 0.00007 0.00004 2.05526 R6 2.05343 -0.00007 -0.00003 -0.00007 -0.00010 2.05333 R7 2.86242 0.00000 -0.00002 0.00014 0.00012 2.86254 R8 2.03554 0.00000 -0.00001 -0.00001 -0.00003 2.03551 R9 2.48647 0.00004 -0.00002 0.00012 0.00010 2.48657 R10 2.03557 -0.00002 -0.00002 -0.00001 -0.00003 2.03554 R11 2.48645 0.00006 -0.00001 0.00010 0.00008 2.48653 R12 2.02579 -0.00003 -0.00004 -0.00002 -0.00006 2.02573 R13 2.02872 0.00001 0.00002 0.00000 0.00002 2.02874 R14 2.02566 0.00003 0.00010 -0.00008 0.00002 2.02568 R15 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 A1 1.85052 -0.00001 0.00016 -0.00015 0.00001 1.85053 A2 1.90936 0.00001 -0.00018 0.00026 0.00008 1.90944 A3 1.90534 0.00000 0.00003 0.00000 0.00003 1.90536 A4 1.88486 0.00000 0.00009 -0.00015 -0.00006 1.88480 A5 1.87323 0.00003 0.00003 -0.00001 0.00002 1.87325 A6 2.03176 -0.00004 -0.00009 0.00003 -0.00007 2.03170 A7 1.88481 0.00003 0.00006 -0.00011 -0.00005 1.88476 A8 1.90930 0.00002 -0.00017 0.00021 0.00004 1.90935 A9 2.03181 -0.00006 -0.00017 0.00011 -0.00006 2.03176 A10 1.85024 0.00000 0.00024 -0.00005 0.00019 1.85043 A11 1.87364 0.00000 0.00010 -0.00032 -0.00022 1.87342 A12 1.90524 0.00001 -0.00001 0.00012 0.00011 1.90536 A13 1.98945 0.00004 0.00024 -0.00008 0.00015 1.98961 A14 2.21885 -0.00009 -0.00036 0.00011 -0.00024 2.21861 A15 2.07472 0.00004 0.00011 -0.00003 0.00008 2.07481 A16 1.98943 0.00003 0.00008 0.00004 0.00012 1.98955 A17 2.21860 -0.00002 0.00001 -0.00005 -0.00004 2.21857 A18 2.07499 -0.00001 -0.00010 0.00000 -0.00009 2.07489 A19 2.13918 -0.00001 0.00002 -0.00001 0.00001 2.13920 A20 2.11502 -0.00002 -0.00005 -0.00005 -0.00009 2.11493 A21 2.02885 0.00002 0.00003 0.00005 0.00009 2.02893 A22 2.13922 -0.00001 -0.00002 -0.00001 -0.00002 2.13919 A23 2.11497 -0.00001 -0.00008 0.00000 -0.00007 2.11489 A24 2.02887 0.00002 0.00010 0.00000 0.00009 2.02897 D1 1.26424 -0.00003 -0.00101 -0.00212 -0.00312 1.26111 D2 -3.01274 0.00000 -0.00078 -0.00212 -0.00290 -3.01564 D3 -0.84341 -0.00001 -0.00107 -0.00169 -0.00276 -0.84616 D4 -0.74236 -0.00003 -0.00115 -0.00199 -0.00314 -0.74550 D5 1.26385 0.00000 -0.00093 -0.00199 -0.00292 1.26093 D6 -2.85000 -0.00001 -0.00121 -0.00156 -0.00277 -2.85278 D7 -2.84948 -0.00005 -0.00119 -0.00188 -0.00307 -2.85255 D8 -0.84327 -0.00002 -0.00097 -0.00188 -0.00285 -0.84612 D9 1.32606 -0.00003 -0.00126 -0.00145 -0.00271 1.32336 D10 -1.02012 -0.00001 0.00013 0.00078 0.00091 -1.01920 D11 2.14116 0.00000 0.00040 0.00122 0.00161 2.14277 D12 0.97823 -0.00001 0.00034 0.00060 0.00094 0.97918 D13 -2.14368 0.00000 0.00061 0.00103 0.00164 -2.14203 D14 3.09154 0.00000 0.00042 0.00041 0.00083 3.09237 D15 -0.03037 0.00001 0.00069 0.00085 0.00153 -0.02884 D16 3.09003 0.00000 0.00120 0.00035 0.00155 3.09159 D17 -0.03189 0.00001 0.00159 0.00034 0.00193 -0.02996 D18 0.97645 0.00000 0.00116 0.00067 0.00182 0.97828 D19 -2.14548 0.00001 0.00155 0.00065 0.00220 -2.14327 D20 -1.02174 -0.00001 0.00083 0.00083 0.00166 -1.02008 D21 2.13952 0.00000 0.00123 0.00082 0.00204 2.14156 D22 -0.03971 -0.00001 -0.00062 0.00003 -0.00059 -0.04030 D23 3.11941 -0.00001 -0.00061 0.00029 -0.00031 3.11909 D24 3.12240 -0.00001 -0.00021 0.00001 -0.00020 3.12220 D25 -0.00167 0.00000 -0.00020 0.00028 0.00008 -0.00159 D26 -0.04042 0.00001 0.00011 -0.00030 -0.00019 -0.04061 D27 3.11918 -0.00001 -0.00034 -0.00023 -0.00057 3.11862 D28 3.12171 0.00002 0.00039 0.00015 0.00054 3.12225 D29 -0.00187 0.00000 -0.00006 0.00022 0.00016 -0.00171 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004341 0.001800 NO RMS Displacement 0.001540 0.001200 NO Predicted change in Energy=-2.616023D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.846627 2.018543 0.459297 2 1 0 -2.493752 2.031838 1.486840 3 1 0 -2.464639 2.926834 -0.001167 4 6 0 -4.384336 2.089008 0.445703 5 1 0 -4.676887 3.097333 0.729548 6 1 0 -4.743113 1.947387 -0.570104 7 6 0 -5.110881 1.131702 1.367816 8 1 0 -6.181808 1.247204 1.363525 9 6 0 -2.219492 0.846399 -0.266841 10 1 0 -1.142455 0.861001 -0.273905 11 6 0 -2.845875 -0.133708 -0.881990 12 1 0 -3.914590 -0.215749 -0.897310 13 1 0 -2.302783 -0.910023 -1.386893 14 6 0 -4.572599 0.225627 2.155664 15 1 0 -3.516035 0.048844 2.194174 16 1 0 -5.180839 -0.392407 2.788606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086528 0.000000 3 H 1.087628 1.736672 0.000000 4 C 1.539383 2.159061 2.141701 0.000000 5 H 2.141652 2.544572 2.336034 1.087599 0.000000 6 H 2.159025 3.049226 2.544495 1.086573 1.736622 7 C 2.595908 2.770158 3.478392 1.514792 2.111739 8 H 3.540625 3.772614 4.301266 2.186764 2.467730 9 C 1.514759 2.134451 2.111608 2.595832 3.478258 10 H 2.186708 2.509400 2.467838 3.540570 4.301199 11 C 2.535988 3.228767 3.207508 3.011661 4.048368 12 H 2.823648 3.571358 3.575088 2.708551 3.768855 13 H 3.504380 4.116960 4.082634 4.084784 5.116111 14 C 3.011841 2.833960 4.048695 2.536060 3.208017 15 H 2.708804 2.340438 3.769321 2.823716 3.575750 16 H 4.084961 3.846037 5.116438 3.504431 4.083133 6 7 8 9 10 6 H 0.000000 7 C 2.134509 0.000000 8 H 2.509785 1.077146 0.000000 9 C 2.769983 3.333711 4.303334 0.000000 10 H 3.772627 4.303131 5.312760 1.077160 0.000000 11 C 2.833327 3.434115 4.251789 1.315817 2.064183 12 H 2.339374 2.894397 3.520210 2.097381 3.038546 13 H 3.845406 4.431984 5.221615 2.084820 2.391992 14 C 3.228520 1.315835 2.064135 3.433802 4.251164 15 H 3.570913 2.097375 3.038485 2.893737 3.519219 16 H 4.116695 2.084814 2.391886 4.431701 5.220973 11 12 13 14 15 11 C 0.000000 12 H 1.071969 0.000000 13 H 1.073564 1.821986 0.000000 14 C 3.512555 3.154114 4.357921 0.000000 15 H 3.153605 3.128279 3.900698 1.071944 0.000000 16 H 4.358011 3.901355 5.097639 1.073563 1.821984 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574301 1.022036 -0.512532 2 1 0 -0.162589 0.957728 -1.515976 3 1 0 -1.075950 1.985346 -0.454938 4 6 0 0.574224 1.022036 0.512451 5 1 0 1.075481 1.985539 0.455225 6 1 0 0.162415 0.957347 1.515880 7 6 0 1.632099 -0.048205 0.339010 8 1 0 2.441704 0.017399 1.046456 9 6 0 -1.631879 -0.048482 -0.339282 10 1 0 -2.441124 0.016654 -1.047203 11 6 0 -1.660250 -0.996271 0.573004 12 1 0 -0.878348 -1.126059 1.294740 13 1 0 -2.472021 -1.697161 0.621183 14 6 0 1.660185 -0.996535 -0.572747 15 1 0 0.877957 -1.126891 -1.293990 16 1 0 2.472006 -1.697376 -0.620802 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2945331 2.5968478 2.1654659 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 223.7679120381 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauce_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 -0.000154 0.000028 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687716109 A.U. after 8 cycles NFock= 8 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 -0.000038615 -0.000013131 0.000008396 2 1 -0.000009755 0.000007908 -0.000002139 3 1 0.000004138 0.000010611 -0.000006198 4 6 0.000032192 -0.000017060 -0.000030671 5 1 -0.000015065 0.000020207 0.000024168 6 1 0.000009934 0.000006749 0.000031307 7 6 -0.000006144 -0.000028508 -0.000000887 8 1 -0.000001244 0.000003953 -0.000003733 9 6 0.000028431 -0.000016084 -0.000003804 10 1 -0.000007987 -0.000005613 -0.000003773 11 6 -0.000022745 -0.000008800 -0.000022764 12 1 0.000015796 0.000008873 0.000006139 13 1 0.000009268 0.000001832 0.000008394 14 6 0.000004490 0.000013846 0.000000175 15 1 0.000003752 0.000006471 -0.000006970 16 1 -0.000006445 0.000008746 0.000002360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038615 RMS 0.000015020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033428 RMS 0.000010700 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -3.76D-07 DEPred=-2.62D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.05D-02 DXMaxT set to 1.25D+00 ITU= 0 0 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00189 0.00242 0.00856 0.01346 0.01956 Eigenvalues --- 0.02738 0.02803 0.02924 0.03577 0.04459 Eigenvalues --- 0.05164 0.05272 0.05448 0.09912 0.10169 Eigenvalues --- 0.13328 0.14313 0.15101 0.15668 0.15988 Eigenvalues --- 0.16022 0.16130 0.16208 0.20452 0.21979 Eigenvalues --- 0.23722 0.25704 0.28371 0.30998 0.34870 Eigenvalues --- 0.36604 0.37195 0.37218 0.37231 0.37232 Eigenvalues --- 0.37272 0.37316 0.37481 0.37658 0.41087 Eigenvalues --- 0.54167 0.62749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.86906050D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14076 0.02360 -0.34045 0.07042 0.10567 Iteration 1 RMS(Cart)= 0.00102022 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05324 -0.00001 -0.00005 0.00003 -0.00002 2.05322 R2 2.05532 0.00001 0.00001 0.00003 0.00004 2.05536 R3 2.90901 -0.00002 -0.00005 -0.00007 -0.00012 2.90890 R4 2.86248 0.00003 0.00010 -0.00002 0.00008 2.86256 R5 2.05526 0.00003 0.00004 0.00006 0.00010 2.05536 R6 2.05333 -0.00003 -0.00008 -0.00002 -0.00010 2.05322 R7 2.86254 -0.00001 0.00003 -0.00004 0.00000 2.86254 R8 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 R9 2.48657 -0.00002 0.00005 -0.00010 -0.00004 2.48653 R10 2.03554 -0.00001 -0.00002 0.00000 -0.00002 2.03552 R11 2.48653 0.00000 0.00007 -0.00008 -0.00001 2.48653 R12 2.02573 -0.00002 -0.00004 -0.00001 -0.00004 2.02569 R13 2.02874 0.00000 0.00001 -0.00001 0.00000 2.02874 R14 2.02568 0.00000 0.00002 -0.00002 0.00000 2.02568 R15 2.02874 0.00000 0.00001 -0.00001 0.00000 2.02874 A1 1.85053 0.00000 -0.00002 -0.00003 -0.00005 1.85048 A2 1.90944 -0.00002 -0.00012 0.00009 -0.00004 1.90941 A3 1.90536 0.00000 0.00001 0.00005 0.00006 1.90542 A4 1.88480 0.00000 0.00006 -0.00009 -0.00003 1.88477 A5 1.87325 -0.00001 0.00003 -0.00005 -0.00002 1.87323 A6 2.03170 0.00002 0.00004 0.00002 0.00007 2.03176 A7 1.88476 0.00001 0.00007 -0.00004 0.00003 1.88479 A8 1.90935 0.00000 -0.00003 0.00009 0.00006 1.90941 A9 2.03176 0.00000 -0.00002 0.00000 -0.00002 2.03174 A10 1.85043 0.00000 0.00008 -0.00004 0.00004 1.85048 A11 1.87342 -0.00001 -0.00015 -0.00001 -0.00015 1.87326 A12 1.90536 0.00000 0.00006 -0.00002 0.00004 1.90540 A13 1.98961 0.00000 0.00004 -0.00003 0.00001 1.98961 A14 2.21861 -0.00002 -0.00009 0.00000 -0.00009 2.21852 A15 2.07481 0.00001 0.00004 0.00003 0.00007 2.07488 A16 1.98955 0.00001 0.00006 -0.00002 0.00004 1.98959 A17 2.21857 0.00000 -0.00003 0.00001 -0.00001 2.21856 A18 2.07489 -0.00001 -0.00004 0.00002 -0.00003 2.07487 A19 2.13920 -0.00001 -0.00001 -0.00001 -0.00003 2.13917 A20 2.11493 -0.00001 -0.00005 -0.00001 -0.00006 2.11487 A21 2.02893 0.00001 0.00005 0.00003 0.00008 2.02902 A22 2.13919 -0.00001 -0.00001 -0.00004 -0.00004 2.13915 A23 2.11489 0.00000 -0.00006 0.00004 -0.00002 2.11487 A24 2.02897 0.00001 0.00007 0.00000 0.00007 2.02904 D1 1.26111 -0.00001 -0.00084 -0.00037 -0.00121 1.25990 D2 -3.01564 0.00000 -0.00073 -0.00039 -0.00111 -3.01676 D3 -0.84616 0.00000 -0.00069 -0.00033 -0.00102 -0.84719 D4 -0.74550 0.00000 -0.00079 -0.00033 -0.00112 -0.74662 D5 1.26093 0.00000 -0.00068 -0.00034 -0.00102 1.25991 D6 -2.85278 0.00001 -0.00064 -0.00029 -0.00093 -2.85371 D7 -2.85255 0.00000 -0.00091 -0.00021 -0.00112 -2.85367 D8 -0.84612 0.00000 -0.00079 -0.00023 -0.00102 -0.84714 D9 1.32336 0.00001 -0.00075 -0.00017 -0.00093 1.32243 D10 -1.01920 0.00000 0.00061 0.00042 0.00103 -1.01818 D11 2.14277 0.00000 0.00090 0.00009 0.00100 2.14376 D12 0.97918 0.00000 0.00061 0.00038 0.00099 0.98017 D13 -2.14203 0.00000 0.00090 0.00006 0.00096 -2.14108 D14 3.09237 0.00000 0.00074 0.00024 0.00098 3.09335 D15 -0.02884 0.00001 0.00103 -0.00008 0.00095 -0.02789 D16 3.09159 0.00000 0.00124 0.00054 0.00178 3.09336 D17 -0.02996 0.00001 0.00152 0.00087 0.00239 -0.02757 D18 0.97828 0.00000 0.00128 0.00059 0.00187 0.98014 D19 -2.14327 0.00001 0.00156 0.00092 0.00248 -2.14079 D20 -1.02008 0.00000 0.00123 0.00065 0.00188 -1.01820 D21 2.14156 0.00001 0.00151 0.00098 0.00249 2.14405 D22 -0.04030 0.00000 -0.00029 -0.00016 -0.00045 -0.04075 D23 3.11909 -0.00001 -0.00021 -0.00040 -0.00061 3.11848 D24 3.12220 0.00000 0.00001 0.00018 0.00019 3.12239 D25 -0.00159 0.00000 0.00009 -0.00006 0.00003 -0.00156 D26 -0.04061 0.00000 -0.00020 0.00020 0.00000 -0.04061 D27 3.11862 0.00000 0.00005 0.00002 0.00008 3.11869 D28 3.12225 0.00000 0.00010 -0.00014 -0.00004 3.12221 D29 -0.00171 0.00001 0.00035 -0.00032 0.00004 -0.00167 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003299 0.001800 NO RMS Displacement 0.001020 0.001200 YES Predicted change in Energy=-5.610972D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.846652 2.018386 0.459229 2 1 0 -2.493677 2.031917 1.486725 3 1 0 -2.464642 2.926583 -0.001457 4 6 0 -4.384294 2.089017 0.445827 5 1 0 -4.676764 3.097143 0.730659 6 1 0 -4.743213 1.948306 -0.569998 7 6 0 -5.110833 1.131081 1.367287 8 1 0 -6.181870 1.245517 1.361894 9 6 0 -2.219636 0.846051 -0.266788 10 1 0 -1.142598 0.860050 -0.273157 11 6 0 -2.846138 -0.133591 -0.882546 12 1 0 -3.914865 -0.215049 -0.898541 13 1 0 -2.303077 -0.910087 -1.387204 14 6 0 -4.572333 0.226093 2.156196 15 1 0 -3.515598 0.050590 2.195874 16 1 0 -5.180522 -0.392176 2.788960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086518 0.000000 3 H 1.087651 1.736650 0.000000 4 C 1.539322 2.158972 2.141645 0.000000 5 H 2.141659 2.544054 2.336358 1.087652 0.000000 6 H 2.158973 3.049182 2.544042 1.086519 1.736650 7 C 2.595842 2.770429 3.478450 1.514790 2.111661 8 H 3.540595 3.773165 4.301452 2.186767 2.468263 9 C 1.514799 2.134521 2.111644 2.595867 3.478476 10 H 2.186763 2.509158 2.468235 3.540606 4.301461 11 C 2.536014 3.229102 3.207261 3.011725 4.048613 12 H 2.823624 3.571852 3.574599 2.708581 3.769006 13 H 3.504388 4.117181 4.082454 4.084861 5.116407 14 C 3.011642 2.833726 4.048515 2.535983 3.207178 15 H 2.708440 2.339417 3.768834 2.823559 3.574444 16 H 4.084777 3.845930 5.116306 3.504364 4.082367 6 7 8 9 10 6 H 0.000000 7 C 2.134497 0.000000 8 H 2.509154 1.077146 0.000000 9 C 2.770440 3.333236 4.302496 0.000000 10 H 3.773174 4.302489 5.311896 1.077148 0.000000 11 C 2.833879 3.433656 4.250478 1.315812 2.064153 12 H 2.339702 2.894198 3.518825 2.097343 3.038488 13 H 3.846101 4.431375 5.220077 2.084782 2.391902 14 C 3.229141 1.315813 2.064158 3.433712 4.250499 15 H 3.571893 2.097330 3.038483 2.894301 3.518874 16 H 4.117243 2.084783 2.391914 4.431438 5.220102 11 12 13 14 15 11 C 0.000000 12 H 1.071946 0.000000 13 H 1.073564 1.822012 0.000000 14 C 3.513272 3.155676 4.358453 0.000000 15 H 3.155752 3.131355 3.902762 1.071944 0.000000 16 H 4.358460 3.902681 5.097868 1.073564 1.822022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574176 1.022012 -0.512508 2 1 0 -0.162344 0.958043 -1.515915 3 1 0 -1.075978 1.985259 -0.454756 4 6 0 0.574233 1.022016 0.512514 5 1 0 1.076100 1.985226 0.454710 6 1 0 0.162398 0.958131 1.515925 7 6 0 1.631617 -0.048805 0.339681 8 1 0 2.440337 0.015732 1.048237 9 6 0 -1.631671 -0.048699 -0.339594 10 1 0 -2.440371 0.015875 -1.048171 11 6 0 -1.660523 -0.996073 0.573101 12 1 0 -0.879150 -1.125323 1.295472 13 1 0 -2.472158 -1.697148 0.620881 14 6 0 1.660497 -0.996043 -0.573155 15 1 0 0.879173 -1.125122 -1.295605 16 1 0 2.472128 -1.697117 -0.621010 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943245 2.5966210 2.1657663 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 223.7686967597 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauce_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000076 0.000012 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687716166 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005475 0.000005607 -0.000007740 2 1 0.000001565 -0.000000602 -0.000001441 3 1 0.000000602 0.000002047 0.000000938 4 6 0.000004834 -0.000006294 -0.000009629 5 1 -0.000000581 -0.000000293 0.000001800 6 1 0.000001733 0.000001901 -0.000000293 7 6 -0.000004728 0.000011046 0.000011615 8 1 -0.000000721 -0.000002901 -0.000005257 9 6 0.000006936 -0.000005227 0.000016820 10 1 -0.000000659 0.000003673 -0.000003244 11 6 -0.000005777 -0.000002932 -0.000012599 12 1 0.000000392 0.000001011 0.000002848 13 1 0.000000760 0.000000819 0.000001707 14 6 0.000000824 -0.000000951 0.000012035 15 1 -0.000000043 -0.000004366 -0.000003100 16 1 0.000000337 -0.000002539 -0.000004459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016820 RMS 0.000005424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009849 RMS 0.000003094 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -5.75D-08 DEPred=-5.61D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.69D-03 DXMaxT set to 1.25D+00 ITU= 0 0 0 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00172 0.00247 0.00820 0.01473 0.01939 Eigenvalues --- 0.02800 0.02835 0.02929 0.03556 0.04519 Eigenvalues --- 0.05146 0.05257 0.05413 0.09931 0.10061 Eigenvalues --- 0.13173 0.14227 0.14847 0.15842 0.15991 Eigenvalues --- 0.16065 0.16097 0.16325 0.20780 0.22066 Eigenvalues --- 0.24154 0.25482 0.28051 0.31364 0.35321 Eigenvalues --- 0.36523 0.37160 0.37210 0.37230 0.37232 Eigenvalues --- 0.37268 0.37369 0.37419 0.37637 0.39910 Eigenvalues --- 0.54225 0.62843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.92228192D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.77722 0.31795 -0.12965 -0.01752 0.05199 Iteration 1 RMS(Cart)= 0.00005845 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05322 0.00000 -0.00001 0.00001 0.00000 2.05322 R2 2.05536 0.00000 0.00000 0.00001 0.00000 2.05537 R3 2.90890 0.00000 0.00002 -0.00003 -0.00001 2.90888 R4 2.86256 0.00000 0.00000 0.00000 0.00000 2.86256 R5 2.05536 0.00000 0.00000 0.00001 0.00000 2.05537 R6 2.05322 0.00000 0.00000 -0.00001 -0.00001 2.05322 R7 2.86254 0.00001 0.00002 0.00000 0.00002 2.86256 R8 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 R9 2.48653 0.00001 0.00003 -0.00002 0.00001 2.48653 R10 2.03552 0.00000 0.00000 0.00000 0.00000 2.03551 R11 2.48653 0.00001 0.00002 -0.00001 0.00001 2.48653 R12 2.02569 0.00000 0.00000 0.00000 0.00000 2.02568 R13 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R14 2.02568 0.00000 -0.00001 0.00001 0.00000 2.02568 R15 2.02874 0.00000 0.00000 -0.00001 0.00000 2.02874 A1 1.85048 0.00000 -0.00001 0.00001 0.00000 1.85048 A2 1.90941 0.00000 0.00001 -0.00001 0.00000 1.90940 A3 1.90542 0.00000 -0.00001 0.00000 -0.00001 1.90541 A4 1.88477 0.00000 0.00001 0.00000 0.00000 1.88477 A5 1.87323 0.00000 0.00000 0.00001 0.00001 1.87324 A6 2.03176 0.00000 0.00001 0.00000 0.00000 2.03177 A7 1.88479 0.00000 -0.00001 0.00000 -0.00001 1.88478 A8 1.90941 0.00000 0.00000 0.00000 -0.00001 1.90940 A9 2.03174 0.00001 0.00003 0.00000 0.00003 2.03177 A10 1.85048 0.00000 -0.00001 0.00001 0.00000 1.85048 A11 1.87326 0.00000 -0.00003 0.00000 -0.00003 1.87323 A12 1.90540 0.00000 0.00001 0.00000 0.00001 1.90541 A13 1.98961 0.00000 -0.00002 0.00000 -0.00001 1.98960 A14 2.21852 0.00001 0.00004 -0.00002 0.00001 2.21853 A15 2.07488 0.00000 -0.00002 0.00002 0.00000 2.07488 A16 1.98959 0.00000 0.00000 0.00000 0.00000 1.98959 A17 2.21856 0.00000 -0.00001 -0.00001 -0.00002 2.21854 A18 2.07487 0.00000 0.00000 0.00001 0.00001 2.07488 A19 2.13917 0.00000 0.00001 -0.00002 -0.00002 2.13915 A20 2.11487 0.00000 0.00000 -0.00001 0.00000 2.11487 A21 2.02902 0.00000 -0.00001 0.00003 0.00002 2.02904 A22 2.13915 0.00000 0.00001 -0.00001 0.00000 2.13915 A23 2.11487 0.00000 -0.00001 0.00000 -0.00001 2.11487 A24 2.02904 0.00000 -0.00001 0.00001 0.00000 2.02904 D1 1.25990 0.00000 -0.00002 0.00002 -0.00001 1.25990 D2 -3.01676 0.00000 -0.00004 0.00002 -0.00001 -3.01677 D3 -0.84719 0.00000 0.00000 0.00002 0.00002 -0.84717 D4 -0.74662 0.00000 -0.00002 0.00001 0.00000 -0.74662 D5 1.25991 0.00000 -0.00003 0.00002 -0.00001 1.25990 D6 -2.85371 0.00000 0.00001 0.00002 0.00002 -2.85368 D7 -2.85367 0.00000 -0.00003 0.00000 -0.00003 -2.85369 D8 -0.84714 0.00000 -0.00005 0.00001 -0.00003 -0.84717 D9 1.32243 0.00000 -0.00001 0.00001 0.00000 1.32243 D10 -1.01818 0.00000 -0.00010 0.00004 -0.00006 -1.01823 D11 2.14376 0.00000 0.00003 0.00011 0.00014 2.14390 D12 0.98017 0.00000 -0.00012 0.00006 -0.00006 0.98011 D13 -2.14108 0.00000 0.00001 0.00013 0.00014 -2.14094 D14 3.09335 0.00000 -0.00010 0.00006 -0.00004 3.09331 D15 -0.02789 0.00000 0.00003 0.00013 0.00015 -0.02774 D16 3.09336 0.00000 -0.00008 0.00016 0.00008 3.09344 D17 -0.02757 0.00000 -0.00016 0.00000 -0.00015 -0.02773 D18 0.98014 0.00000 -0.00007 0.00017 0.00010 0.98024 D19 -2.14079 0.00000 -0.00015 0.00001 -0.00014 -2.14093 D20 -1.01820 0.00000 -0.00005 0.00016 0.00010 -1.01810 D21 2.14405 0.00000 -0.00013 0.00000 -0.00013 2.14392 D22 -0.04075 0.00000 0.00005 -0.00005 0.00000 -0.04075 D23 3.11848 0.00001 0.00010 0.00012 0.00022 3.11870 D24 3.12239 -0.00001 -0.00003 -0.00022 -0.00025 3.12215 D25 -0.00156 0.00000 0.00003 -0.00005 -0.00003 -0.00159 D26 -0.04061 0.00000 -0.00007 -0.00008 -0.00015 -0.04077 D27 3.11869 0.00000 -0.00006 -0.00001 -0.00007 3.11862 D28 3.12221 0.00000 0.00006 -0.00001 0.00005 3.12226 D29 -0.00167 0.00000 0.00007 0.00006 0.00013 -0.00154 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000215 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-4.666677D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0865 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5393 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0865 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0771 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3158 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0771 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3158 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0719 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0736 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0719 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0247 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4009 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.1725 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9893 -DE/DX = 0.0 ! ! A5 A(3,1,9) 107.3281 -DE/DX = 0.0 ! ! A6 A(4,1,9) 116.4114 -DE/DX = 0.0 ! ! A7 A(1,4,5) 107.9904 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4009 -DE/DX = 0.0 ! ! A9 A(1,4,7) 116.4101 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.0245 -DE/DX = 0.0 ! ! A11 A(5,4,7) 107.33 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.1711 -DE/DX = 0.0 ! ! A13 A(4,7,8) 113.9964 -DE/DX = 0.0 ! ! A14 A(4,7,14) 127.1117 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.8817 -DE/DX = 0.0 ! ! A16 A(1,9,10) 113.9952 -DE/DX = 0.0 ! ! A17 A(1,9,11) 127.1139 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.881 -DE/DX = 0.0 ! ! A19 A(9,11,12) 122.5654 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.1733 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2541 -DE/DX = 0.0 ! ! A22 A(7,14,15) 122.5642 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.1734 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2552 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 72.1871 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -172.8474 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -48.5403 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -42.7781 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 72.1875 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -163.5054 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -163.503 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -48.5374 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 75.7697 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -58.3371 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 122.8286 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 56.1595 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -122.6747 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 177.2361 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -1.5982 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 177.2366 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -1.5798 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 56.158 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) -122.6584 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -58.3387 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 122.8448 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) -2.3349 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) 178.6757 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 178.9 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -0.0894 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -2.3269 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) 178.6879 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 178.8894 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.0959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.846652 2.018386 0.459229 2 1 0 -2.493677 2.031917 1.486725 3 1 0 -2.464642 2.926583 -0.001457 4 6 0 -4.384294 2.089017 0.445827 5 1 0 -4.676764 3.097143 0.730659 6 1 0 -4.743213 1.948306 -0.569998 7 6 0 -5.110833 1.131081 1.367287 8 1 0 -6.181870 1.245517 1.361894 9 6 0 -2.219636 0.846051 -0.266788 10 1 0 -1.142598 0.860050 -0.273157 11 6 0 -2.846138 -0.133591 -0.882546 12 1 0 -3.914865 -0.215049 -0.898541 13 1 0 -2.303077 -0.910087 -1.387204 14 6 0 -4.572333 0.226093 2.156196 15 1 0 -3.515598 0.050590 2.195874 16 1 0 -5.180522 -0.392176 2.788960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086518 0.000000 3 H 1.087651 1.736650 0.000000 4 C 1.539322 2.158972 2.141645 0.000000 5 H 2.141659 2.544054 2.336358 1.087652 0.000000 6 H 2.158973 3.049182 2.544042 1.086519 1.736650 7 C 2.595842 2.770429 3.478450 1.514790 2.111661 8 H 3.540595 3.773165 4.301452 2.186767 2.468263 9 C 1.514799 2.134521 2.111644 2.595867 3.478476 10 H 2.186763 2.509158 2.468235 3.540606 4.301461 11 C 2.536014 3.229102 3.207261 3.011725 4.048613 12 H 2.823624 3.571852 3.574599 2.708581 3.769006 13 H 3.504388 4.117181 4.082454 4.084861 5.116407 14 C 3.011642 2.833726 4.048515 2.535983 3.207178 15 H 2.708440 2.339417 3.768834 2.823559 3.574444 16 H 4.084777 3.845930 5.116306 3.504364 4.082367 6 7 8 9 10 6 H 0.000000 7 C 2.134497 0.000000 8 H 2.509154 1.077146 0.000000 9 C 2.770440 3.333236 4.302496 0.000000 10 H 3.773174 4.302489 5.311896 1.077148 0.000000 11 C 2.833879 3.433656 4.250478 1.315812 2.064153 12 H 2.339702 2.894198 3.518825 2.097343 3.038488 13 H 3.846101 4.431375 5.220077 2.084782 2.391902 14 C 3.229141 1.315813 2.064158 3.433712 4.250499 15 H 3.571893 2.097330 3.038483 2.894301 3.518874 16 H 4.117243 2.084783 2.391914 4.431438 5.220102 11 12 13 14 15 11 C 0.000000 12 H 1.071946 0.000000 13 H 1.073564 1.822012 0.000000 14 C 3.513272 3.155676 4.358453 0.000000 15 H 3.155752 3.131355 3.902762 1.071944 0.000000 16 H 4.358460 3.902681 5.097868 1.073564 1.822022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574176 1.022012 -0.512508 2 1 0 -0.162344 0.958043 -1.515915 3 1 0 -1.075978 1.985259 -0.454756 4 6 0 0.574233 1.022016 0.512514 5 1 0 1.076100 1.985226 0.454710 6 1 0 0.162398 0.958131 1.515925 7 6 0 1.631617 -0.048805 0.339681 8 1 0 2.440337 0.015732 1.048237 9 6 0 -1.631671 -0.048699 -0.339594 10 1 0 -2.440371 0.015875 -1.048171 11 6 0 -1.660523 -0.996073 0.573101 12 1 0 -0.879150 -1.125323 1.295472 13 1 0 -2.472158 -1.697148 0.620881 14 6 0 1.660497 -0.996043 -0.573155 15 1 0 0.879173 -1.125122 -1.295605 16 1 0 2.472128 -1.697117 -0.621010 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943245 2.5966210 2.1657663 ********************************************************************** 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 -- -11.17059 -11.17048 -11.16870 -11.16845 -11.15249 Alpha occ. eigenvalues -- -11.15248 -1.09940 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65809 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54560 -0.53764 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45866 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19972 0.26775 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36163 0.36919 0.38836 Alpha virt. eigenvalues -- 0.39062 0.39235 0.40767 0.51504 0.52367 Alpha virt. eigenvalues -- 0.58873 0.64708 0.85309 0.90946 0.91950 Alpha virt. eigenvalues -- 0.94941 0.99228 1.03980 1.05956 1.07816 Alpha virt. eigenvalues -- 1.09172 1.09405 1.11296 1.11755 1.15049 Alpha virt. eigenvalues -- 1.19445 1.21597 1.33702 1.33740 1.36437 Alpha virt. eigenvalues -- 1.37469 1.38143 1.40894 1.42918 1.43968 Alpha virt. eigenvalues -- 1.44884 1.48462 1.51477 1.63184 1.65934 Alpha virt. eigenvalues -- 1.70904 1.78139 1.99486 2.04428 2.26754 Alpha virt. eigenvalues -- 2.65527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429629 0.382910 0.390267 0.257389 -0.041960 -0.042173 2 H 0.382910 0.509663 -0.028477 -0.042172 -0.001062 0.003378 3 H 0.390267 -0.028477 0.506699 -0.041962 -0.003292 -0.001063 4 C 0.257389 -0.042172 -0.041962 5.429631 0.390268 0.382909 5 H -0.041960 -0.001062 -0.003292 0.390268 0.506691 -0.028476 6 H -0.042173 0.003378 -0.001063 0.382909 -0.028476 0.509666 7 C -0.072134 -0.002278 0.003273 0.268253 -0.050667 -0.048613 8 H 0.002273 0.000023 -0.000028 -0.042422 -0.000822 -0.000361 9 C 0.268258 -0.048610 -0.050670 -0.072131 0.003273 -0.002277 10 H -0.042424 -0.000360 -0.000823 0.002273 -0.000028 0.000023 11 C -0.069813 0.000874 0.001057 -0.003162 -0.000034 0.002151 12 H -0.002900 0.000042 0.000025 -0.001317 0.000093 0.000036 13 H 0.002537 -0.000053 -0.000058 0.000014 0.000000 -0.000044 14 C -0.003164 0.002151 -0.000034 -0.069820 0.001055 0.000876 15 H -0.001318 0.000036 0.000093 -0.002900 0.000025 0.000042 16 H 0.000014 -0.000044 0.000000 0.002538 -0.000058 -0.000053 7 8 9 10 11 12 1 C -0.072134 0.002273 0.268258 -0.042424 -0.069813 -0.002900 2 H -0.002278 0.000023 -0.048610 -0.000360 0.000874 0.000042 3 H 0.003273 -0.000028 -0.050670 -0.000823 0.001057 0.000025 4 C 0.268253 -0.042422 -0.072131 0.002273 -0.003162 -0.001317 5 H -0.050667 -0.000822 0.003273 -0.000028 -0.000034 0.000093 6 H -0.048613 -0.000361 -0.002277 0.000023 0.002151 0.000036 7 C 5.255904 0.403814 0.003950 -0.000068 -0.001533 0.001306 8 H 0.403814 0.465889 -0.000068 0.000000 0.000024 0.000027 9 C 0.003950 -0.000068 5.255884 0.403814 0.548281 -0.049624 10 H -0.000068 0.000000 0.403814 0.465896 -0.044979 0.002265 11 C -0.001533 0.000024 0.548281 -0.044979 5.202859 0.396638 12 H 0.001306 0.000027 -0.049624 0.002265 0.396638 0.455052 13 H 0.000007 0.000000 -0.052361 -0.002728 0.397006 -0.021469 14 C 0.548277 -0.044976 -0.001533 0.000024 -0.002601 0.001271 15 H -0.049627 0.002265 0.001306 0.000027 0.001270 0.000022 16 H -0.052360 -0.002728 0.000007 0.000000 0.000034 0.000010 13 14 15 16 1 C 0.002537 -0.003164 -0.001318 0.000014 2 H -0.000053 0.002151 0.000036 -0.000044 3 H -0.000058 -0.000034 0.000093 0.000000 4 C 0.000014 -0.069820 -0.002900 0.002538 5 H 0.000000 0.001055 0.000025 -0.000058 6 H -0.000044 0.000876 0.000042 -0.000053 7 C 0.000007 0.548277 -0.049627 -0.052360 8 H 0.000000 -0.044976 0.002265 -0.002728 9 C -0.052361 -0.001533 0.001306 0.000007 10 H -0.002728 0.000024 0.000027 0.000000 11 C 0.397006 -0.002601 0.001270 0.000034 12 H -0.021469 0.001271 0.000022 0.000010 13 H 0.468726 0.000034 0.000010 0.000000 14 C 0.000034 5.202864 0.396642 0.397006 15 H 0.000010 0.396642 0.455056 -0.021468 16 H 0.000000 0.397006 -0.021468 0.468722 Mulliken charges: 1 1 C -0.457391 2 H 0.223979 3 H 0.224993 4 C -0.457389 5 H 0.224995 6 H 0.223979 7 C -0.207503 8 H 0.217090 9 C -0.207498 10 H 0.217088 11 C -0.428072 12 H 0.218523 13 H 0.208378 14 C -0.428069 15 H 0.218520 16 H 0.208379 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008420 4 C -0.008415 7 C 0.009586 9 C 0.009589 11 C -0.001171 14 C -0.001170 Electronic spatial extent (au): = 654.9622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.4557 Z= -0.0001 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6947 YY= -38.4500 ZZ= -38.4981 XY= 0.0001 XZ= 2.1556 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1471 YY= 0.0976 ZZ= 0.0495 XY= 0.0001 XZ= 2.1556 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= 2.3617 ZZZ= -0.0008 XYY= -0.0001 XXY= -4.9994 XXZ= -0.0006 XZZ= 0.0008 YZZ= -0.5494 YYZ= 0.0001 XYZ= 3.3118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6605 YYYY= -243.2238 ZZZZ= -130.5605 XXXY= 0.0001 XXXZ= 19.6738 YYYX= 0.0015 YYYZ= -0.0005 ZZZX= 5.0547 ZZZY= 0.0005 XXYY= -117.4512 XXZZ= -111.0402 YYZZ= -63.4230 XXYZ= 0.0004 YYXZ= -4.3247 ZZXY= -0.0006 N-N= 2.237686967597D+02 E-N=-9.857953102108D+02 KE= 2.312701636738D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FOpt|RHF|3-21G|C6H10|TC1411|21-Oct-20 13|0||# opt hf/3-21g geom=connectivity||1,5 hexadiene gauche 2||0,1|C, -2.8466515421,2.0183856967,0.4592291144|H,-2.4936770831,2.0319170235,1 .4867246472|H,-2.4646420685,2.9265830576,-0.001456861|C,-4.3842936859, 2.0890172779,0.4458270714|H,-4.6767640507,3.0971433448,0.7306590905|H, -4.7432127496,1.9483056007,-0.5699984909|C,-5.1108329903,1.1310813476, 1.367287405|H,-6.1818697937,1.245517,1.3618944004|C,-2.2196361861,0.84 60512743,-0.2667876176|H,-1.1425976031,0.860049592,-0.2731572335|C,-2. 8461379027,-0.1335910191,-0.8825464263|H,-3.9148650692,-0.2150494087,- 0.8985406054|H,-2.3030770375,-0.9100866939,-1.3872036826|C,-4.57233276 38,0.2260932003,2.1561964943|H,-3.5155977759,0.0505897684,2.1958743878 |H,-5.1805216078,-0.3921755919,2.7889599564||Version=EM64W-G09RevD.01| State=1-A|HF=-231.6877162|RMSD=5.488e-009|RMSF=5.424e-006|Dipole=0.008 3231,0.1783356,-0.0162894|Quadrupole=1.5422742,0.0593295,-1.6016038,-0 .0436658,0.272997,-0.1663759|PG=C01 [X(C6H10)]||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 6 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 14:21:12 2013.