Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11056. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\gauche opt HF_3-2 1G.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.20856 5.71507 0.60345 H 1.91133 6.10188 1.55578 H 2.99083 6.19362 0.05213 C 1.59425 4.61906 0.09557 H 1.89148 4.23225 -0.85676 C 0.46838 3.93031 0.88906 H -0.22124 3.47614 0.20858 H -0.04417 4.65669 1.48452 C 1.07273 2.84979 1.80494 H 1.76234 3.30397 2.48543 H 0.29047 2.37125 2.35627 C 1.81042 1.80435 0.94794 H 1.87453 0.78923 1.28008 C 2.3784 2.17006 -0.22689 H 2.89095 1.44368 -0.82234 H 2.31429 3.18518 -0.55903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9998 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0002 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 150.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.9999 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -180.0 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 2.208564 5.715070 0.603454 2 1 0 1.911332 6.101882 1.555783 3 1 0 2.990826 6.193616 0.052129 4 6 0 1.594251 4.619061 0.095566 5 1 0 1.891481 4.232251 -0.856764 6 6 0 0.468378 3.930313 0.889064 7 1 0 -0.221236 3.476139 0.208580 8 1 0 -0.044175 4.656692 1.484515 9 6 0 1.072729 2.849793 1.804944 10 1 0 1.762343 3.303967 2.485428 11 1 0 0.290467 2.371247 2.356270 12 6 0 1.810423 1.804350 0.947939 13 1 0 1.874531 0.789228 1.280078 14 6 0 2.378397 2.170056 -0.226893 15 1 0 2.890952 1.443677 -0.822344 16 1 0 2.314289 3.185179 -0.559032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.327561 3.641061 4.210284 2.148263 2.483995 8 H 2.640315 2.432624 3.691219 2.148263 3.067328 9 C 3.308098 3.367702 4.234691 2.514809 3.109057 10 H 3.091012 2.952078 3.972428 2.732978 3.471114 11 H 4.234691 4.145553 5.216465 3.444314 4.043534 12 C 3.946000 4.341478 4.632653 2.948875 3.026256 13 H 4.983304 5.319930 5.653440 4.018613 4.052258 14 C 3.644921 4.342274 4.079455 2.591620 2.210537 15 H 4.554487 5.321091 4.830796 3.550642 2.962477 16 H 2.786199 3.625186 3.143551 1.732909 1.167806 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.463607 3.572092 4.322095 2.272510 2.790944 14 C 2.827019 2.941697 3.870547 2.509019 3.003658 15 H 3.870547 3.857385 4.925447 3.490808 3.959266 16 H 2.461624 2.665103 3.450187 2.691159 3.096368 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 4.210284 2.105120 2.425200 1.070000 0.000000 16 H 3.641061 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.193374 0.375489 -0.479433 2 1 0 2.514972 -0.541921 -0.926461 3 1 0 2.713191 1.285941 -0.693369 4 6 0 1.127689 0.384302 0.357708 5 1 0 0.806093 1.301711 0.804738 6 6 0 0.379541 -0.926068 0.665615 7 1 0 -0.035085 -0.877014 1.650794 8 1 0 1.061410 -1.748516 0.606166 9 6 0 -0.753236 -1.123329 -0.358838 10 1 0 -0.338610 -1.172383 -1.344017 11 1 0 -1.273053 -2.033780 -0.144902 12 6 0 -1.734618 0.060381 -0.273275 13 1 0 -2.768629 -0.083921 -0.507581 14 6 0 -1.288616 1.284810 0.098777 15 1 0 -1.970485 2.107258 0.158225 16 1 0 -0.254605 1.429112 0.333082 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7504950 2.7155284 2.1506053 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 226.5429860853 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= 8.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723945. 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) = -231.626550674 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0012 ********************************************************************** 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 -- -11.17933 -11.17341 -11.16868 -11.16553 -11.15913 Alpha occ. eigenvalues -- -11.14347 -1.10855 -1.02906 -0.97379 -0.88045 Alpha occ. eigenvalues -- -0.79011 -0.74095 -0.66693 -0.64764 -0.59079 Alpha occ. eigenvalues -- -0.57907 -0.55730 -0.51721 -0.51496 -0.47740 Alpha occ. eigenvalues -- -0.44989 -0.35869 -0.33684 Alpha virt. eigenvalues -- 0.17719 0.18354 0.27945 0.28527 0.31671 Alpha virt. eigenvalues -- 0.33778 0.34709 0.35776 0.36508 0.37828 Alpha virt. eigenvalues -- 0.39472 0.42350 0.47302 0.49675 0.55658 Alpha virt. eigenvalues -- 0.58304 0.60322 0.87467 0.91436 0.93300 Alpha virt. eigenvalues -- 0.95384 1.00558 1.01262 1.02601 1.04658 Alpha virt. eigenvalues -- 1.06732 1.08952 1.10307 1.11515 1.14380 Alpha virt. eigenvalues -- 1.18816 1.23644 1.27899 1.32791 1.34463 Alpha virt. eigenvalues -- 1.35695 1.39456 1.40257 1.40822 1.43978 Alpha virt. eigenvalues -- 1.45866 1.48801 1.63850 1.66977 1.75475 Alpha virt. eigenvalues -- 1.77063 1.83985 2.04499 2.09229 2.34578 Alpha virt. eigenvalues -- 2.55315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.211272 0.402106 0.395747 0.524527 -0.037664 -0.084621 2 H 0.402106 0.462887 -0.018399 -0.055184 0.001827 -0.001446 3 H 0.395747 -0.018399 0.462086 -0.051170 -0.001118 0.002383 4 C 0.524527 -0.055184 -0.051170 5.469761 0.419745 0.268763 5 H -0.037664 0.001827 -0.001118 0.419745 0.456724 -0.029298 6 C -0.084621 -0.001446 0.002383 0.268763 -0.029298 5.436590 7 H 0.002750 0.000055 -0.000053 -0.044371 -0.001259 0.384273 8 H -0.000914 0.001169 0.000061 -0.042953 0.001225 0.395161 9 C 0.000515 0.000136 -0.000050 -0.103884 0.001263 0.253817 10 H 0.003218 0.000316 -0.000019 -0.001692 0.000129 -0.043901 11 H -0.000065 -0.000007 0.000001 0.004492 -0.000064 -0.039658 12 C 0.000144 0.000027 -0.000008 0.011256 0.004013 -0.089132 13 H -0.000005 0.000000 0.000000 -0.000104 -0.000044 0.002058 14 C -0.000338 -0.000129 0.000050 -0.093604 -0.045116 -0.001132 15 H -0.000001 0.000000 0.000000 0.000827 0.000998 0.000054 16 H 0.001436 -0.000018 0.000063 -0.045044 -0.023325 -0.009228 7 8 9 10 11 12 1 C 0.002750 -0.000914 0.000515 0.003218 -0.000065 0.000144 2 H 0.000055 0.001169 0.000136 0.000316 -0.000007 0.000027 3 H -0.000053 0.000061 -0.000050 -0.000019 0.000001 -0.000008 4 C -0.044371 -0.042953 -0.103884 -0.001692 0.004492 0.011256 5 H -0.001259 0.001225 0.001263 0.000129 -0.000064 0.004013 6 C 0.384273 0.395161 0.253817 -0.043901 -0.039658 -0.089132 7 H 0.488024 -0.019902 -0.045962 0.003308 -0.001501 0.000241 8 H -0.019902 0.475941 -0.042278 -0.000357 -0.002090 0.004038 9 C -0.045962 -0.042278 5.457906 0.380742 0.384214 0.272788 10 H 0.003308 -0.000357 0.380742 0.488450 -0.023438 -0.044084 11 H -0.001501 -0.002090 0.384214 -0.023438 0.504926 -0.044310 12 C 0.000241 0.004038 0.272788 -0.044084 -0.044310 5.295807 13 H -0.000001 -0.000030 -0.031069 0.000583 -0.001484 0.402876 14 C 0.003020 -0.000194 -0.086149 -0.000671 0.002778 0.531104 15 H -0.000041 0.000001 0.002619 -0.000055 -0.000045 -0.046313 16 H 0.000461 0.000260 0.000245 0.000105 -0.000063 -0.066294 13 14 15 16 1 C -0.000005 -0.000338 -0.000001 0.001436 2 H 0.000000 -0.000129 0.000000 -0.000018 3 H 0.000000 0.000050 0.000000 0.000063 4 C -0.000104 -0.093604 0.000827 -0.045044 5 H -0.000044 -0.045116 0.000998 -0.023325 6 C 0.002058 -0.001132 0.000054 -0.009228 7 H -0.000001 0.003020 -0.000041 0.000461 8 H -0.000030 -0.000194 0.000001 0.000260 9 C -0.031069 -0.086149 0.002619 0.000245 10 H 0.000583 -0.000671 -0.000055 0.000105 11 H -0.001484 0.002778 -0.000045 -0.000063 12 C 0.402876 0.531104 -0.046313 -0.066294 13 H 0.445440 -0.040725 -0.002012 0.002235 14 C -0.040725 5.321164 0.396705 0.417370 15 H -0.002012 0.396705 0.467251 -0.022245 16 H 0.002235 0.417370 -0.022245 0.547837 Mulliken charges: 1 1 C -0.418106 2 H 0.206660 3 H 0.210428 4 C -0.261366 5 H 0.251965 6 C -0.444683 7 H 0.230957 8 H 0.230864 9 C -0.444851 10 H 0.237364 11 H 0.216314 12 C -0.232154 13 H 0.222281 14 C -0.404134 15 H 0.202257 16 H 0.196205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001018 4 C -0.009401 6 C 0.017139 9 C 0.008826 12 C -0.009873 14 C -0.005672 Electronic spatial extent (au): = 639.7769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0455 Y= -0.4215 Z= 0.0890 Tot= 0.4332 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1710 YY= -36.6808 ZZ= -41.0303 XY= 0.6159 XZ= -0.8823 YZ= 1.1763 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2103 YY= 2.2799 ZZ= -2.0696 XY= 0.6159 XZ= -0.8823 YZ= 1.1763 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.1008 YYY= 1.2263 ZZZ= 1.0527 XYY= 1.6808 XXY= -0.3595 XXZ= -7.0630 XZZ= 1.2294 YZZ= -2.3491 YYZ= 1.5959 XYZ= -0.3326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -517.8506 YYYY= -240.7782 ZZZZ= -104.8948 XXXY= 1.3337 XXXZ= -8.3570 YYYX= -0.2173 YYYZ= 2.4100 ZZZX= -1.7686 ZZZY= 2.0503 XXYY= -118.7678 XXZZ= -111.9791 YYZZ= -61.0536 XXYZ= -0.3383 YYXZ= -2.8333 ZZXY= 1.4394 N-N= 2.265429860853D+02 E-N=-9.912654753917D+02 KE= 2.313447877087D+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 -0.020702983 -0.042600255 -0.024776446 2 1 0.003610631 0.003570918 0.002296051 3 1 0.001995069 0.004485482 0.002807213 4 6 -0.006570488 0.084630738 0.032403644 5 1 -0.022081014 0.043047761 -0.001232049 6 6 0.023390472 -0.000746583 -0.010753284 7 1 -0.007756844 -0.004600582 -0.004205107 8 1 -0.004282934 0.008042022 0.002760155 9 6 0.002895949 -0.017598058 -0.020400649 10 1 0.005250722 0.004190207 0.008386184 11 1 -0.006654170 -0.004227188 0.007878529 12 6 0.014699249 0.028109514 -0.036274420 13 1 -0.000509427 -0.001623488 0.004252011 14 6 -0.009987177 -0.038830351 0.036524943 15 1 0.002583311 -0.001862185 -0.002449860 16 1 0.024119632 -0.063987952 0.002783083 ------------------------------------------------------------------- Cartesian Forces: Max 0.084630738 RMS 0.022971753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.294186519 RMS 0.063539405 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=-4.30510830D-01 EMin= 2.36824130D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.26302528 RMS(Int)= 0.01399195 Iteration 2 RMS(Cart)= 0.03799367 RMS(Int)= 0.00083089 Iteration 3 RMS(Cart)= 0.00072958 RMS(Int)= 0.00078548 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00078548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00233 0.00000 0.00114 0.00114 2.02314 R2 2.02201 0.00202 0.00000 0.00098 0.00098 2.02299 R3 2.56096 -0.04215 0.00000 -0.01701 -0.01701 2.54394 R4 2.02201 -0.02060 0.00000 -0.01004 -0.01004 2.01196 R5 2.91018 0.00374 0.00000 0.00205 0.00205 2.91223 R6 2.02201 0.00963 0.00000 0.00469 0.00469 2.02670 R7 2.02201 0.00905 0.00000 0.00441 0.00441 2.02642 R8 2.91018 0.08037 0.00000 0.04395 0.04395 2.95413 R9 2.02201 0.01050 0.00000 0.00512 0.00512 2.02712 R10 2.02201 0.01081 0.00000 0.00527 0.00527 2.02728 R11 2.91018 0.06520 0.00000 0.03565 0.03565 2.94583 R12 2.02201 0.00283 0.00000 0.00138 0.00138 2.02339 R13 2.56096 -0.05320 0.00000 -0.02147 -0.02147 2.53949 R14 2.02201 0.00386 0.00000 0.00188 0.00188 2.02389 R15 2.02201 -0.06302 0.00000 -0.03072 -0.03072 1.99128 A1 2.09440 -0.00684 0.00000 -0.00454 -0.00454 2.08986 A2 2.09440 0.00301 0.00000 0.00199 0.00199 2.09639 A3 2.09440 0.00384 0.00000 0.00254 0.00254 2.09694 A4 2.09440 -0.01531 0.00000 -0.01022 -0.01024 2.08416 A5 2.09440 -0.00216 0.00000 -0.00130 -0.00132 2.09307 A6 2.09440 0.01748 0.00000 0.01152 0.01150 2.10589 A7 1.91063 -0.03027 0.00000 -0.01217 -0.01356 1.89707 A8 1.91063 -0.08307 0.00000 -0.05462 -0.05350 1.85713 A9 1.91063 0.18988 0.00000 0.11565 0.11580 2.02643 A10 1.91063 0.02443 0.00000 0.01017 0.00898 1.91961 A11 1.91063 -0.03742 0.00000 -0.01806 -0.01951 1.89112 A12 1.91063 -0.06355 0.00000 -0.04096 -0.03963 1.87100 A13 1.91063 -0.07134 0.00000 -0.03907 -0.04089 1.86974 A14 1.91063 -0.08590 0.00000 -0.05300 -0.05111 1.85952 A15 1.91063 0.29419 0.00000 0.17921 0.17991 2.09054 A16 1.91063 0.03748 0.00000 0.01544 0.01234 1.92297 A17 1.91063 -0.06267 0.00000 -0.03184 -0.03349 1.87715 A18 1.91063 -0.11176 0.00000 -0.07074 -0.06938 1.84126 A19 2.09440 -0.10496 0.00000 -0.06336 -0.06337 2.03103 A20 2.09440 0.20310 0.00000 0.12220 0.12220 2.21659 A21 2.09440 -0.09814 0.00000 -0.05884 -0.05884 2.03555 A22 2.09440 -0.01587 0.00000 -0.01052 -0.01053 2.08387 A23 2.09440 0.03354 0.00000 0.02223 0.02223 2.11662 A24 2.09440 -0.01767 0.00000 -0.01171 -0.01172 2.08267 D1 3.14159 -0.00565 0.00000 -0.00503 -0.00499 3.13660 D2 0.00000 0.00806 0.00000 0.00709 0.00704 0.00704 D3 0.00000 -0.00683 0.00000 -0.00604 -0.00600 -0.00600 D4 3.14159 0.00687 0.00000 0.00608 0.00603 -3.13556 D5 2.61799 -0.02459 0.00000 -0.01778 -0.01786 2.60013 D6 0.52360 0.01489 0.00000 0.01067 0.00991 0.53351 D7 -1.57080 0.02732 0.00000 0.02347 0.02421 -1.54659 D8 -0.52360 -0.01088 0.00000 -0.00566 -0.00568 -0.52928 D9 -2.61799 0.02860 0.00000 0.02279 0.02209 -2.59590 D10 1.57080 0.04103 0.00000 0.03559 0.03639 1.60719 D11 1.04720 -0.00913 0.00000 -0.01104 -0.01173 1.03547 D12 3.14159 -0.05951 0.00000 -0.04850 -0.04822 3.09337 D13 -1.04720 -0.06884 0.00000 -0.05785 -0.05849 -1.10569 D14 -3.14159 0.04716 0.00000 0.03382 0.03348 -3.10812 D15 -1.04720 -0.00323 0.00000 -0.00365 -0.00302 -1.05022 D16 1.04720 -0.01255 0.00000 -0.01299 -0.01329 1.03391 D17 -1.04720 0.01526 0.00000 0.01013 0.01014 -1.03706 D18 1.04720 -0.03513 0.00000 -0.02734 -0.02636 1.02084 D19 3.14159 -0.04446 0.00000 -0.03669 -0.03663 3.10497 D20 -2.61799 0.01919 0.00000 0.01659 0.01771 -2.60029 D21 0.52360 0.02423 0.00000 0.02105 0.02216 0.54576 D22 1.57080 -0.03521 0.00000 -0.02580 -0.02544 1.54536 D23 -1.57080 -0.03017 0.00000 -0.02134 -0.02098 -1.59178 D24 -0.52360 0.02570 0.00000 0.01811 0.01664 -0.50696 D25 2.61799 0.03074 0.00000 0.02257 0.02109 2.63909 D26 3.14159 -0.00308 0.00000 -0.00271 -0.00271 3.13888 D27 0.00000 0.00488 0.00000 0.00411 0.00410 0.00410 D28 0.00000 0.00196 0.00000 0.00175 0.00175 0.00175 D29 -3.14159 0.00992 0.00000 0.00856 0.00857 -3.13303 Item Value Threshold Converged? Maximum Force 0.294187 0.000450 NO RMS Force 0.063539 0.000300 NO Maximum Displacement 1.048541 0.001800 NO RMS Displacement 0.293692 0.001200 NO Predicted change in Energy=-1.579779D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.097055 5.951055 0.673512 2 1 0 1.893550 6.185243 1.698172 3 1 0 2.781495 6.556779 0.116148 4 6 0 1.495322 4.898238 0.088924 5 1 0 1.702350 4.678208 -0.931998 6 6 0 0.504830 4.034457 0.893750 7 1 0 -0.236822 3.646704 0.223063 8 1 0 0.045852 4.687563 1.609776 9 6 0 1.123132 2.838673 1.688471 10 1 0 1.836194 3.251052 2.375631 11 1 0 0.315982 2.378334 2.224637 12 6 0 1.827077 1.679578 0.919687 13 1 0 1.773937 0.709366 1.369495 14 6 0 2.496046 1.768899 -0.242383 15 1 0 2.937455 0.888813 -0.663859 16 1 0 2.600094 2.689560 -0.744308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070602 0.000000 3 H 1.070521 1.851833 0.000000 4 C 1.346197 2.098725 2.098985 0.000000 5 H 2.086526 3.037352 2.406697 1.064685 0.000000 6 C 2.501406 2.683565 3.485681 1.541084 2.276362 7 H 3.310576 3.627480 4.194067 2.141180 2.481643 8 H 2.584653 2.380094 3.634368 2.111478 3.033923 9 C 3.415492 3.434118 4.364249 2.634176 3.253650 10 H 3.202385 3.011929 4.114205 2.838740 3.604871 11 H 4.282820 4.154329 5.289980 3.507426 4.144368 12 C 4.287074 4.572907 5.034250 3.340659 3.526481 13 H 5.297555 5.487036 6.064510 4.389093 4.588431 14 C 4.299824 4.861364 4.809763 3.302117 3.093477 15 H 5.302935 5.892462 5.723510 4.326883 3.994608 16 H 3.591741 4.322582 3.965938 2.606349 2.189952 6 7 8 9 10 6 C 0.000000 7 H 1.072484 0.000000 8 H 1.072334 1.756776 0.000000 9 C 1.563258 2.156342 2.141289 0.000000 10 H 2.140613 3.014545 2.419798 1.072708 0.000000 11 H 2.132995 2.433240 2.404904 1.072790 1.759399 12 C 2.700826 2.935055 3.563278 1.558868 2.142285 13 H 3.590709 3.739707 4.343968 2.249276 2.734292 14 C 3.223118 3.348337 4.237044 2.599520 3.079964 15 H 4.270701 4.297514 5.287842 3.553474 4.003929 16 H 2.980287 3.146430 4.007228 2.849924 3.260803 11 12 13 14 15 11 H 0.000000 12 C 2.115317 0.000000 13 H 2.375364 1.070730 0.000000 14 C 3.348176 1.343839 2.059660 0.000000 15 H 4.175429 2.089465 2.349575 1.070997 0.000000 16 H 3.758812 2.094397 3.011954 1.053742 1.833842 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.365122 0.494731 -0.501885 2 1 0 2.619918 -0.380305 -1.063649 3 1 0 2.911140 1.402514 -0.656183 4 6 0 1.361231 0.453587 0.394082 5 1 0 1.120282 1.329098 0.949940 6 6 0 0.583803 -0.858078 0.617865 7 1 0 0.253641 -0.892272 1.637691 8 1 0 1.275180 -1.655839 0.429516 9 6 0 -0.653908 -1.090689 -0.308278 10 1 0 -0.296822 -1.086516 -1.319799 11 1 0 -1.045255 -2.057686 -0.057990 12 6 0 -1.869579 -0.117642 -0.234855 13 1 0 -2.830170 -0.539756 -0.448276 14 6 0 -1.840001 1.192569 0.062426 15 1 0 -2.754769 1.749397 0.075743 16 1 0 -0.933147 1.684501 0.276882 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0423889 2.1407060 1.7901348 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5368663754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\gauche opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998658 0.003325 -0.006682 -0.051257 Ang= 5.94 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723315. 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) = -231.677122445 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0025 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 -0.016065417 -0.032442511 -0.024151028 2 1 0.002278517 0.004585722 0.001636571 3 1 0.002053889 0.003785796 0.003432905 4 6 0.010434880 0.025464807 0.039058396 5 1 -0.001755800 -0.004272586 -0.005436727 6 6 0.020271128 -0.006605356 -0.018785988 7 1 -0.008685817 -0.001709477 -0.002885192 8 1 -0.007261824 0.001517330 0.005162437 9 6 0.010308885 -0.010678763 -0.020293866 10 1 0.003683510 0.000736769 0.009993077 11 1 -0.004569914 -0.000390823 0.009950456 12 6 0.008336759 0.021292802 -0.031878783 13 1 -0.002917894 -0.000854397 0.006750949 14 6 -0.022166948 -0.009898377 0.040121882 15 1 0.002379033 0.001050672 -0.003403745 16 1 0.003677011 0.008418390 -0.009271345 ------------------------------------------------------------------- Cartesian Forces: Max 0.040121882 RMS 0.014513430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.032355816 RMS 0.007709668 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.06D-02 DEPred=-1.58D-01 R= 3.20D-01 Trust test= 3.20D-01 RLast= 3.24D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00244 0.01204 0.01218 Eigenvalues --- 0.02681 0.02681 0.02681 0.02683 0.03433 Eigenvalues --- 0.03887 0.05297 0.05402 0.09658 0.10215 Eigenvalues --- 0.13072 0.13421 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16048 0.21976 0.22046 Eigenvalues --- 0.22184 0.28133 0.28495 0.28519 0.36855 Eigenvalues --- 0.37171 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53157 Eigenvalues --- 0.53923 1.68813 RFO step: Lambda=-8.63130285D-03 EMin= 2.36821409D-03 Quartic linear search produced a step of -0.12022. Iteration 1 RMS(Cart)= 0.04769925 RMS(Int)= 0.00139597 Iteration 2 RMS(Cart)= 0.00153808 RMS(Int)= 0.00009681 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00009680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02314 0.00214 -0.00014 0.00525 0.00512 2.02826 R2 2.02299 0.00167 -0.00012 0.00413 0.00401 2.02700 R3 2.54394 -0.03236 0.00205 -0.05716 -0.05512 2.48883 R4 2.01196 0.00575 0.00121 0.01045 0.01166 2.02363 R5 2.91223 -0.01117 -0.00025 -0.03290 -0.03315 2.87908 R6 2.02670 0.00843 -0.00056 0.02078 0.02022 2.04692 R7 2.02642 0.00748 -0.00053 0.01851 0.01798 2.04440 R8 2.95413 -0.00690 -0.00528 -0.00938 -0.01466 2.93947 R9 2.02712 0.00913 -0.00062 0.02253 0.02191 2.04903 R10 2.02728 0.00858 -0.00063 0.02129 0.02066 2.04794 R11 2.94583 -0.02085 -0.00429 -0.05325 -0.05754 2.88830 R12 2.02339 0.00376 -0.00017 0.00906 0.00889 2.03228 R13 2.53949 -0.03178 0.00258 -0.05761 -0.05503 2.48445 R14 2.02389 0.00146 -0.00023 0.00389 0.00367 2.02756 R15 1.99128 0.01213 0.00369 0.01935 0.02305 2.01433 A1 2.08986 -0.00684 0.00055 -0.03647 -0.03593 2.05393 A2 2.09639 0.00308 -0.00024 0.01643 0.01618 2.11257 A3 2.09694 0.00376 -0.00031 0.02005 0.01974 2.11668 A4 2.08416 -0.00192 0.00123 -0.00331 -0.00210 2.08206 A5 2.09307 0.01230 0.00016 0.04703 0.04717 2.14024 A6 2.10589 -0.01037 -0.00138 -0.04360 -0.04500 2.06089 A7 1.89707 0.00375 0.00163 0.01524 0.01702 1.91410 A8 1.85713 0.00375 0.00643 0.01321 0.01945 1.87658 A9 2.02643 -0.00722 -0.01392 0.00103 -0.01285 2.01358 A10 1.91961 -0.00304 -0.00108 -0.01901 -0.02009 1.89952 A11 1.89112 0.00237 0.00235 0.00063 0.00319 1.89431 A12 1.87100 0.00025 0.00476 -0.01309 -0.00844 1.86256 A13 1.86974 0.00565 0.00492 0.01169 0.01687 1.88661 A14 1.85952 0.00325 0.00614 0.00350 0.00959 1.86911 A15 2.09054 -0.01351 -0.02163 -0.00846 -0.03002 2.06052 A16 1.92297 -0.00505 -0.00148 -0.02800 -0.02917 1.89380 A17 1.87715 0.00406 0.00403 0.00280 0.00712 1.88427 A18 1.84126 0.00534 0.00834 0.01482 0.02311 1.86437 A19 2.03103 -0.00760 0.00762 -0.05218 -0.04458 1.98645 A20 2.21659 0.00237 -0.01469 0.03664 0.02193 2.23853 A21 2.03555 0.00523 0.00707 0.01549 0.02255 2.05810 A22 2.08387 0.00220 0.00127 0.00964 0.01090 2.09477 A23 2.11662 0.00368 -0.00267 0.02309 0.02042 2.13704 A24 2.08267 -0.00589 0.00141 -0.03276 -0.03135 2.05132 D1 3.13660 -0.00050 0.00060 -0.00602 -0.00532 3.13128 D2 0.00704 -0.00041 -0.00085 -0.01774 -0.01868 -0.01164 D3 -0.00600 -0.00030 0.00072 -0.00053 0.00029 -0.00571 D4 -3.13556 -0.00021 -0.00073 -0.01225 -0.01307 3.13456 D5 2.60013 -0.00032 0.00215 -0.04007 -0.03792 2.56222 D6 0.53351 -0.00073 -0.00119 -0.03280 -0.03405 0.49946 D7 -1.54659 0.00065 -0.00291 -0.02638 -0.02943 -1.57602 D8 -0.52928 -0.00029 0.00068 -0.05223 -0.05141 -0.58069 D9 -2.59590 -0.00070 -0.00266 -0.04495 -0.04754 -2.64345 D10 1.60719 0.00068 -0.00437 -0.03854 -0.04292 1.56427 D11 1.03547 -0.00053 0.00141 -0.01162 -0.01015 1.02532 D12 3.09337 -0.00193 0.00580 -0.03648 -0.03068 3.06269 D13 -1.10569 -0.00112 0.00703 -0.01950 -0.01235 -1.11803 D14 -3.10812 0.00119 -0.00402 0.00971 0.00568 -3.10244 D15 -1.05022 -0.00021 0.00036 -0.01514 -0.01485 -1.06506 D16 1.03391 0.00060 0.00160 0.00184 0.00348 1.03739 D17 -1.03706 -0.00100 -0.00122 -0.01957 -0.02084 -1.05790 D18 1.02084 -0.00240 0.00317 -0.04442 -0.04136 0.97948 D19 3.10497 -0.00159 0.00440 -0.02745 -0.02303 3.08194 D20 -2.60029 0.00001 -0.00213 -0.03932 -0.04143 -2.64172 D21 0.54576 0.00043 -0.00266 -0.02656 -0.02937 0.51639 D22 1.54536 -0.00130 0.00306 -0.05153 -0.04843 1.49693 D23 -1.59178 -0.00088 0.00252 -0.03877 -0.03636 -1.62814 D24 -0.50696 -0.00009 -0.00200 -0.02803 -0.02985 -0.53681 D25 2.63909 0.00033 -0.00254 -0.01527 -0.01778 2.62130 D26 3.13888 -0.00065 0.00033 -0.01673 -0.01652 3.12236 D27 0.00410 -0.00027 -0.00049 -0.01115 -0.01176 -0.00766 D28 0.00175 -0.00020 -0.00021 -0.00378 -0.00387 -0.00213 D29 -3.13303 0.00017 -0.00103 0.00179 0.00088 -3.13215 Item Value Threshold Converged? Maximum Force 0.032356 0.000450 NO RMS Force 0.007710 0.000300 NO Maximum Displacement 0.149505 0.001800 NO RMS Displacement 0.047763 0.001200 NO Predicted change in Energy=-4.672933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.098141 5.933702 0.662474 2 1 0 1.870334 6.241961 1.665006 3 1 0 2.807096 6.519188 0.110069 4 6 0 1.521995 4.875978 0.129703 5 1 0 1.762879 4.599093 -0.876301 6 6 0 0.518060 4.017585 0.888947 7 1 0 -0.221975 3.627416 0.200907 8 1 0 0.023297 4.655329 1.609285 9 6 0 1.126432 2.829095 1.687041 10 1 0 1.836699 3.231232 2.400847 11 1 0 0.314704 2.364115 2.234164 12 6 0 1.824263 1.718474 0.902425 13 1 0 1.786245 0.757278 1.383277 14 6 0 2.458450 1.807774 -0.245753 15 1 0 2.919378 0.938401 -0.673457 16 1 0 2.547552 2.725901 -0.779914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073308 0.000000 3 H 1.072642 1.836357 0.000000 4 C 1.317031 2.084324 2.086147 0.000000 5 H 2.064318 3.028003 2.397932 1.070857 0.000000 6 C 2.493883 2.716388 3.479132 1.523541 2.236924 7 H 3.303777 3.654749 4.188779 2.146022 2.458491 8 H 2.614511 2.435581 3.670308 2.117533 3.034378 9 C 3.410651 3.493068 4.350662 2.602211 3.179415 10 H 3.223916 3.099529 4.123104 2.821759 3.551928 11 H 4.288684 4.216825 5.290410 3.492244 4.094794 12 C 4.230926 4.587547 4.963935 3.264705 3.386090 13 H 5.235666 5.492557 5.988556 4.313347 4.457105 14 C 4.240045 4.864041 4.737678 3.229828 2.944974 15 H 5.235664 5.890386 5.636640 4.254675 3.844386 16 H 3.545764 4.335774 3.904927 2.549902 2.033187 6 7 8 9 10 6 C 0.000000 7 H 1.083182 0.000000 8 H 1.081848 1.760764 0.000000 9 C 1.555499 2.159655 2.134966 0.000000 10 H 2.154762 3.038887 2.437837 1.084303 0.000000 11 H 2.141244 2.453180 2.392708 1.083721 1.759586 12 C 2.644288 2.885009 3.516852 1.528421 2.129286 13 H 3.533023 3.697112 4.284141 2.195462 2.675527 14 C 3.152129 3.270364 4.180873 2.559895 3.068762 15 H 4.205806 4.226513 5.235814 3.515869 3.985049 16 H 2.927862 3.073275 3.975277 2.848877 3.298168 11 12 13 14 15 11 H 0.000000 12 C 2.114036 0.000000 13 H 2.339095 1.075435 0.000000 14 C 3.324929 1.314717 2.051618 0.000000 15 H 4.155869 2.071520 2.355196 1.072938 0.000000 16 H 3.768444 2.090053 3.022327 1.065939 1.828865 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354159 0.483854 -0.475089 2 1 0 2.683055 -0.391554 -1.001853 3 1 0 2.886074 1.399025 -0.648554 4 6 0 1.335876 0.432295 0.358584 5 1 0 1.037354 1.320693 0.876626 6 6 0 0.553285 -0.848237 0.621195 7 1 0 0.211419 -0.862328 1.648916 8 1 0 1.227766 -1.679744 0.466055 9 6 0 -0.669968 -1.084580 -0.310132 10 1 0 -0.313958 -1.108942 -1.334034 11 1 0 -1.074586 -2.059174 -0.063346 12 6 0 -1.830599 -0.092697 -0.238174 13 1 0 -2.784150 -0.521000 -0.490873 14 6 0 -1.791835 1.184717 0.070354 15 1 0 -2.693404 1.766364 0.062916 16 1 0 -0.885081 1.684546 0.323722 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1556616 2.2043019 1.8361624 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 219.7576685565 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= 9.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\gauche opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000687 0.002460 0.004030 Ang= 0.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723415. 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) = -231.682971691 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 -0.001057589 -0.002257259 -0.003270318 2 1 0.001455878 0.002332478 0.000740799 3 1 0.000565655 0.001604778 0.001734479 4 6 -0.000829183 -0.000300836 0.008713147 5 1 -0.001590695 -0.000668500 -0.001487641 6 6 0.005670033 -0.002392137 -0.006324413 7 1 -0.001488689 0.000552384 0.000270617 8 1 -0.003683470 -0.000053518 0.000146867 9 6 0.004923357 -0.002412834 -0.008051358 10 1 -0.000814870 -0.000299263 0.003133596 11 1 0.000299903 0.001429898 0.003566343 12 6 -0.005280113 0.004493852 0.002302546 13 1 0.000231178 -0.000501018 0.001676069 14 6 -0.001212591 -0.002033419 0.002009660 15 1 0.000940164 0.000977755 -0.002232420 16 1 0.001871033 -0.000472362 -0.002927974 ------------------------------------------------------------------- Cartesian Forces: Max 0.008713147 RMS 0.002931266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004425336 RMS 0.001737166 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= -5.85D-03 DEPred=-4.67D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 5.0454D-01 6.7504D-01 Trust test= 1.25D+00 RLast= 2.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00238 0.00244 0.01232 0.01259 Eigenvalues --- 0.02680 0.02681 0.02682 0.02687 0.03521 Eigenvalues --- 0.03925 0.05305 0.05412 0.09557 0.10013 Eigenvalues --- 0.13029 0.13318 0.14617 0.16000 0.16000 Eigenvalues --- 0.16000 0.16046 0.16151 0.21002 0.22020 Eigenvalues --- 0.22226 0.27754 0.28340 0.28565 0.36844 Eigenvalues --- 0.37004 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37448 0.53896 Eigenvalues --- 0.62906 1.42250 RFO step: Lambda=-2.94228695D-03 EMin= 2.29715277D-03 Quartic linear search produced a step of 0.16435. Iteration 1 RMS(Cart)= 0.15434316 RMS(Int)= 0.00717279 Iteration 2 RMS(Cart)= 0.01228477 RMS(Int)= 0.00009024 Iteration 3 RMS(Cart)= 0.00006529 RMS(Int)= 0.00008402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02826 0.00105 0.00084 0.00220 0.00304 2.03130 R2 2.02700 0.00036 0.00066 0.00025 0.00090 2.02790 R3 2.48883 0.00145 -0.00906 0.01543 0.00637 2.49519 R4 2.02363 0.00121 0.00192 0.00458 0.00649 2.03012 R5 2.87908 -0.00376 -0.00545 -0.01067 -0.01611 2.86296 R6 2.04692 0.00065 0.00332 -0.00227 0.00105 2.04797 R7 2.04440 0.00175 0.00295 0.00157 0.00453 2.04892 R8 2.93947 -0.00080 -0.00241 -0.01301 -0.01541 2.92405 R9 2.04903 0.00142 0.00360 -0.00024 0.00336 2.05240 R10 2.04794 0.00096 0.00339 -0.00150 0.00189 2.04983 R11 2.88830 -0.00379 -0.00946 -0.01622 -0.02568 2.86262 R12 2.03228 0.00119 0.00146 0.00199 0.00345 2.03573 R13 2.48445 0.00342 -0.00904 0.02071 0.01167 2.49613 R14 2.02756 0.00050 0.00060 0.00052 0.00112 2.02868 R15 2.01433 0.00122 0.00379 0.00818 0.01197 2.02630 A1 2.05393 -0.00341 -0.00591 -0.01706 -0.02297 2.03096 A2 2.11257 0.00195 0.00266 0.01070 0.01335 2.12592 A3 2.11668 0.00146 0.00324 0.00638 0.00962 2.12630 A4 2.08206 -0.00038 -0.00035 0.00439 0.00389 2.08595 A5 2.14024 0.00365 0.00775 0.01204 0.01964 2.15987 A6 2.06089 -0.00326 -0.00740 -0.01639 -0.02393 2.03695 A7 1.91410 0.00126 0.00280 0.01787 0.02076 1.93486 A8 1.87658 -0.00028 0.00320 0.00856 0.01175 1.88833 A9 2.01358 -0.00026 -0.00211 -0.02928 -0.03125 1.98233 A10 1.89952 -0.00141 -0.00330 -0.02129 -0.02469 1.87482 A11 1.89431 0.00046 0.00052 0.01307 0.01375 1.90806 A12 1.86256 0.00008 -0.00139 0.00999 0.00867 1.87124 A13 1.88661 -0.00048 0.00277 0.01323 0.01626 1.90287 A14 1.86911 -0.00048 0.00158 0.00608 0.00776 1.87687 A15 2.06052 0.00220 -0.00493 -0.03041 -0.03513 2.02538 A16 1.89380 -0.00165 -0.00479 -0.03106 -0.03596 1.85784 A17 1.88427 0.00088 0.00117 0.02855 0.02988 1.91414 A18 1.86437 -0.00082 0.00380 0.01101 0.01480 1.87917 A19 1.98645 -0.00318 -0.00733 0.00751 0.00018 1.98663 A20 2.23853 0.00443 0.00360 -0.01639 -0.01279 2.22573 A21 2.05810 -0.00125 0.00371 0.00892 0.01262 2.07072 A22 2.09477 0.00126 0.00179 0.01071 0.01249 2.10726 A23 2.13704 0.00268 0.00336 0.00857 0.01191 2.14896 A24 2.05132 -0.00394 -0.00515 -0.01919 -0.02435 2.02697 D1 3.13128 -0.00033 -0.00087 -0.01570 -0.01670 3.11458 D2 -0.01164 0.00032 -0.00307 0.01940 0.01645 0.00482 D3 -0.00571 -0.00041 0.00005 -0.01921 -0.01929 -0.02500 D4 3.13456 0.00024 -0.00215 0.01589 0.01387 -3.13476 D5 2.56222 -0.00097 -0.00623 0.00290 -0.00316 2.55905 D6 0.49946 0.00019 -0.00560 0.01361 0.00804 0.50750 D7 -1.57602 0.00045 -0.00484 0.01302 0.00825 -1.56776 D8 -0.58069 -0.00033 -0.00845 0.03760 0.02915 -0.55154 D9 -2.64345 0.00083 -0.00781 0.04832 0.04036 -2.60309 D10 1.56427 0.00109 -0.00705 0.04773 0.04057 1.60484 D11 1.02532 -0.00037 -0.00167 -0.17023 -0.17191 0.85341 D12 3.06269 -0.00279 -0.00504 -0.19663 -0.20167 2.86102 D13 -1.11803 -0.00277 -0.00203 -0.19766 -0.19964 -1.31768 D14 -3.10244 0.00146 0.00093 -0.15730 -0.15641 3.02434 D15 -1.06506 -0.00095 -0.00244 -0.18371 -0.18618 -1.25124 D16 1.03739 -0.00094 0.00057 -0.18473 -0.18415 0.85325 D17 -1.05790 0.00008 -0.00342 -0.17028 -0.17372 -1.23162 D18 0.97948 -0.00233 -0.00680 -0.19668 -0.20349 0.77599 D19 3.08194 -0.00232 -0.00379 -0.19771 -0.20146 2.88048 D20 -2.64172 0.00005 -0.00681 -0.07688 -0.08370 -2.72542 D21 0.51639 0.00016 -0.00483 -0.07933 -0.08419 0.43220 D22 1.49693 -0.00166 -0.00796 -0.09661 -0.10444 1.39249 D23 -1.62814 -0.00155 -0.00598 -0.09906 -0.10493 -1.73307 D24 -0.53681 0.00023 -0.00491 -0.08037 -0.08536 -0.62217 D25 2.62130 0.00034 -0.00292 -0.08282 -0.08585 2.53546 D26 3.12236 0.00003 -0.00271 0.00765 0.00491 3.12727 D27 -0.00766 -0.00002 -0.00193 -0.00133 -0.00328 -0.01094 D28 -0.00213 0.00015 -0.00064 0.00514 0.00452 0.00239 D29 -3.13215 0.00011 0.00014 -0.00384 -0.00368 -3.13582 Item Value Threshold Converged? Maximum Force 0.004425 0.000450 NO RMS Force 0.001737 0.000300 NO Maximum Displacement 0.448842 0.001800 NO RMS Displacement 0.155544 0.001200 NO Predicted change in Energy=-2.228294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.057825 5.997165 0.751969 2 1 0 1.721625 6.310725 1.723617 3 1 0 2.781821 6.627231 0.271933 4 6 0 1.602916 4.897723 0.179483 5 1 0 1.945584 4.632118 -0.803441 6 6 0 0.575708 3.981933 0.813074 7 1 0 -0.062156 3.536886 0.058387 8 1 0 -0.056108 4.578940 1.461130 9 6 0 1.196833 2.863211 1.683092 10 1 0 1.924907 3.302941 2.358458 11 1 0 0.406944 2.456619 2.305489 12 6 0 1.829614 1.710135 0.931614 13 1 0 1.881278 0.796433 1.499918 14 6 0 2.319094 1.721288 -0.295187 15 1 0 2.757632 0.837813 -0.719005 16 1 0 2.310035 2.591360 -0.921812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074918 0.000000 3 H 1.073121 1.825261 0.000000 4 C 1.320400 2.096429 2.095128 0.000000 5 H 2.072499 3.042022 2.415822 1.074293 0.000000 6 C 2.502312 2.750543 3.486742 1.515013 2.216398 7 H 3.320896 3.694462 4.205239 2.153836 2.444034 8 H 2.642533 2.495659 3.696421 2.120520 3.022893 9 C 3.380823 3.487463 4.321041 2.562222 3.142054 10 H 3.139636 3.080765 4.017311 2.719364 3.429977 11 H 4.204082 4.113527 5.212428 3.450978 4.094589 12 C 4.296857 4.669514 5.051704 3.282958 3.400272 13 H 5.257206 5.521137 6.026369 4.317594 4.474603 14 C 4.409980 5.049304 4.960243 3.290587 2.978382 15 H 5.410399 6.082145 5.873662 4.315498 3.881147 16 H 3.803244 4.601978 4.235075 2.651826 2.076422 6 7 8 9 10 6 C 0.000000 7 H 1.083739 0.000000 8 H 1.084244 1.747456 0.000000 9 C 1.547342 2.162997 2.136084 0.000000 10 H 2.160922 3.048521 2.521467 1.086082 0.000000 11 H 2.140647 2.537026 2.330582 1.084722 1.738759 12 C 2.597576 2.770981 3.473669 1.514832 2.140560 13 H 3.510510 3.655821 4.249980 2.184855 2.649826 14 C 3.062377 3.015255 4.110038 2.545004 3.114296 15 H 4.122324 3.980017 5.163929 3.508333 4.030021 16 H 2.819825 2.735343 3.902246 2.845812 3.378586 11 12 13 14 15 11 H 0.000000 12 C 2.113944 0.000000 13 H 2.361953 1.077260 0.000000 14 C 3.310672 1.320893 2.066263 0.000000 15 H 4.158586 2.084876 2.386070 1.073530 0.000000 16 H 3.749051 2.107736 3.044729 1.072272 1.821099 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431502 0.381793 -0.467393 2 1 0 2.797276 -0.574862 -0.793689 3 1 0 3.003450 1.238537 -0.768147 4 6 0 1.339118 0.496109 0.265467 5 1 0 1.020441 1.468579 0.592350 6 6 0 0.504150 -0.682983 0.721358 7 1 0 0.068356 -0.493606 1.695375 8 1 0 1.157539 -1.542633 0.819691 9 6 0 -0.615478 -1.070264 -0.273989 10 1 0 -0.192755 -1.142509 -1.271816 11 1 0 -0.955769 -2.066289 -0.011768 12 6 0 -1.827464 -0.161848 -0.298150 13 1 0 -2.721919 -0.639240 -0.662205 14 6 0 -1.886676 1.110151 0.052946 15 1 0 -2.807363 1.657333 -0.020504 16 1 0 -1.040164 1.656944 0.419280 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6045862 2.1163811 1.8236569 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 219.9417648762 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= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\gauche opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998940 0.044537 0.009328 -0.007016 Ang= 5.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723416. 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) = -231.685183152 A.U. after 13 cycles NFock= 13 Conv=0.22D-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 -0.001373050 -0.004797074 -0.002595184 2 1 -0.000113985 0.000156963 0.000031644 3 1 0.000378208 -0.000162847 0.000176563 4 6 -0.001406597 0.006051598 0.000219734 5 1 0.001415431 0.000930269 0.001130931 6 6 0.001514574 0.003030896 0.002559650 7 1 0.001134315 -0.000275692 -0.000603343 8 1 -0.000851487 0.000546608 -0.000154027 9 6 -0.002450049 -0.002230578 -0.002133821 10 1 0.000769492 -0.000022730 -0.000706296 11 1 -0.000680508 -0.001063279 0.000866634 12 6 0.003709930 0.000987359 -0.003536418 13 1 0.001398006 -0.000017513 -0.000712505 14 6 -0.003217574 -0.000945896 0.004913092 15 1 -0.000038153 0.000114691 -0.000426717 16 1 -0.000188554 -0.002302774 0.000970063 ------------------------------------------------------------------- Cartesian Forces: Max 0.006051598 RMS 0.001968560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006529938 RMS 0.001787812 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.21D-03 DEPred=-2.23D-03 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 6.18D-01 DXNew= 8.4853D-01 1.8550D+00 Trust test= 9.92D-01 RLast= 6.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.00237 0.00367 0.01262 0.01391 Eigenvalues --- 0.02670 0.02681 0.02682 0.02687 0.03703 Eigenvalues --- 0.04234 0.05318 0.06077 0.09341 0.09806 Eigenvalues --- 0.12681 0.12974 0.14944 0.16000 0.16000 Eigenvalues --- 0.16027 0.16061 0.16834 0.20891 0.22003 Eigenvalues --- 0.22484 0.28130 0.28519 0.28913 0.36811 Eigenvalues --- 0.37081 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37338 0.37791 0.53888 Eigenvalues --- 0.65878 1.44648 RFO step: Lambda=-2.70961655D-03 EMin= 1.12577632D-03 Quartic linear search produced a step of 0.25944. Iteration 1 RMS(Cart)= 0.19126107 RMS(Int)= 0.02304686 Iteration 2 RMS(Cart)= 0.04003990 RMS(Int)= 0.00079330 Iteration 3 RMS(Cart)= 0.00121465 RMS(Int)= 0.00007713 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00007713 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03130 0.00011 0.00079 0.00232 0.00311 2.03441 R2 2.02790 0.00008 0.00023 0.00098 0.00122 2.02912 R3 2.49519 -0.00542 0.00165 -0.00999 -0.00833 2.48686 R4 2.03012 -0.00081 0.00168 0.00171 0.00340 2.03352 R5 2.86296 0.00100 -0.00418 -0.00752 -0.01170 2.85126 R6 2.04797 -0.00013 0.00027 0.00164 0.00191 2.04988 R7 2.04892 0.00071 0.00117 0.00552 0.00669 2.05562 R8 2.92405 0.00325 -0.00400 0.00276 -0.00124 2.92282 R9 2.05240 0.00007 0.00087 0.00355 0.00442 2.05682 R10 2.04983 0.00139 0.00049 0.00594 0.00643 2.05626 R11 2.86262 0.00174 -0.00666 -0.01052 -0.01718 2.84543 R12 2.03573 -0.00029 0.00089 0.00177 0.00267 2.03840 R13 2.49613 -0.00637 0.00303 -0.00896 -0.00593 2.49019 R14 2.02868 0.00006 0.00029 0.00108 0.00137 2.03005 R15 2.02630 -0.00243 0.00310 0.00025 0.00336 2.02966 A1 2.03096 -0.00006 -0.00596 -0.01495 -0.02091 2.01005 A2 2.12592 0.00005 0.00346 0.00854 0.01200 2.13792 A3 2.12630 0.00001 0.00250 0.00641 0.00890 2.13520 A4 2.08595 -0.00143 0.00101 -0.00555 -0.00483 2.08112 A5 2.15987 -0.00033 0.00509 0.01249 0.01729 2.17717 A6 2.03695 0.00178 -0.00621 -0.00561 -0.01210 2.02485 A7 1.93486 -0.00051 0.00539 0.00228 0.00765 1.94251 A8 1.88833 -0.00149 0.00305 0.00429 0.00740 1.89573 A9 1.98233 0.00250 -0.00811 -0.00704 -0.01509 1.96724 A10 1.87482 0.00047 -0.00641 -0.00801 -0.01444 1.86038 A11 1.90806 -0.00118 0.00357 -0.00442 -0.00081 1.90725 A12 1.87124 0.00014 0.00225 0.01324 0.01555 1.88678 A13 1.90287 -0.00305 0.00422 -0.01435 -0.01002 1.89285 A14 1.87687 -0.00010 0.00201 0.01787 0.01987 1.89674 A15 2.02538 0.00653 -0.00912 0.00800 -0.00113 2.02425 A16 1.85784 0.00102 -0.00933 -0.01302 -0.02229 1.83555 A17 1.91414 -0.00162 0.00775 -0.00084 0.00694 1.92109 A18 1.87917 -0.00311 0.00384 0.00111 0.00482 1.88399 A19 1.98663 -0.00064 0.00005 -0.00410 -0.00420 1.98243 A20 2.22573 0.00365 -0.00332 0.01158 0.00811 2.23385 A21 2.07072 -0.00301 0.00327 -0.00704 -0.00391 2.06680 A22 2.10726 0.00028 0.00324 0.00930 0.01245 2.11970 A23 2.14896 0.00027 0.00309 0.00890 0.01190 2.16085 A24 2.02697 -0.00055 -0.00632 -0.01813 -0.02454 2.00243 D1 3.11458 0.00029 -0.00433 0.02029 0.01596 3.13054 D2 0.00482 -0.00055 0.00427 -0.03119 -0.02692 -0.02210 D3 -0.02500 0.00004 -0.00500 0.01215 0.00716 -0.01784 D4 -3.13476 -0.00080 0.00360 -0.03932 -0.03573 3.11270 D5 2.55905 0.00010 -0.00082 -0.03788 -0.03867 2.52038 D6 0.50750 0.00071 0.00209 -0.03204 -0.02998 0.47751 D7 -1.56776 0.00001 0.00214 -0.04721 -0.04509 -1.61285 D8 -0.55154 -0.00067 0.00756 -0.08801 -0.08041 -0.63194 D9 -2.60309 -0.00006 0.01047 -0.08217 -0.07172 -2.67481 D10 1.60484 -0.00076 0.01053 -0.09734 -0.08682 1.51801 D11 0.85341 -0.00071 -0.04460 -0.09408 -0.13868 0.71474 D12 2.86102 -0.00111 -0.05232 -0.10724 -0.15964 2.70138 D13 -1.31768 -0.00092 -0.05179 -0.08708 -0.13887 -1.45655 D14 3.02434 -0.00047 -0.04058 -0.09959 -0.14013 2.88420 D15 -1.25124 -0.00087 -0.04830 -0.11275 -0.16110 -1.41234 D16 0.85325 -0.00068 -0.04777 -0.09259 -0.14032 0.71292 D17 -1.23162 -0.00045 -0.04507 -0.10413 -0.14917 -1.38078 D18 0.77599 -0.00085 -0.05279 -0.11730 -0.17013 0.60586 D19 2.88048 -0.00066 -0.05226 -0.09714 -0.14936 2.73112 D20 -2.72542 -0.00163 -0.02172 -0.23368 -0.25541 -2.98083 D21 0.43220 -0.00207 -0.02184 -0.26602 -0.28788 0.14433 D22 1.39249 -0.00115 -0.02710 -0.21973 -0.24679 1.14570 D23 -1.73307 -0.00159 -0.02722 -0.25206 -0.27925 -2.01232 D24 -0.62217 0.00019 -0.02215 -0.20448 -0.22664 -0.84881 D25 2.53546 -0.00025 -0.02227 -0.23681 -0.25910 2.27635 D26 3.12727 0.00038 0.00127 0.02326 0.02453 -3.13138 D27 -0.01094 -0.00013 -0.00085 -0.00058 -0.00143 -0.01237 D28 0.00239 -0.00011 0.00117 -0.01048 -0.00930 -0.00691 D29 -3.13582 -0.00061 -0.00095 -0.03432 -0.03527 3.11209 Item Value Threshold Converged? Maximum Force 0.006530 0.000450 NO RMS Force 0.001788 0.000300 NO Maximum Displacement 0.825688 0.001800 NO RMS Displacement 0.221844 0.001200 NO Predicted change in Energy=-2.355454D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.993289 6.097371 0.853833 2 1 0 1.492411 6.424554 1.748854 3 1 0 2.757003 6.758791 0.490189 4 6 0 1.697381 4.965226 0.251741 5 1 0 2.224493 4.694109 -0.646380 6 6 0 0.661497 3.979940 0.734133 7 1 0 0.146660 3.510748 -0.097424 8 1 0 -0.093154 4.519609 1.302059 9 6 0 1.259030 2.884698 1.648268 10 1 0 1.981557 3.349909 2.316247 11 1 0 0.472763 2.506283 2.298344 12 6 0 1.886264 1.709507 0.946307 13 1 0 2.148018 0.900089 1.609529 14 6 0 2.122585 1.565984 -0.342113 15 1 0 2.570652 0.671538 -0.733552 16 1 0 1.873100 2.304168 -1.081316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076564 0.000000 3 H 1.073765 1.815253 0.000000 4 C 1.315990 2.100714 2.096790 0.000000 5 H 2.067182 3.044262 2.416251 1.076091 0.000000 6 C 2.504299 2.774205 3.488934 1.508823 2.204271 7 H 3.317461 3.702709 4.208202 2.154567 2.453382 8 H 2.653956 2.518424 3.714359 2.123149 3.032879 9 C 3.389916 3.548967 4.312037 2.543823 3.077579 10 H 3.112450 3.164592 3.944145 2.636701 3.262369 11 H 4.158669 4.085887 5.154707 3.425592 4.065285 12 C 4.390144 4.799049 5.144074 3.334338 3.399838 13 H 5.254213 5.564975 5.995679 4.309524 4.414698 14 C 4.688334 5.326816 5.297212 3.476825 3.144539 15 H 5.682676 6.357841 6.211837 4.491010 4.038379 16 H 4.260004 5.013219 4.805682 2.981467 2.454478 6 7 8 9 10 6 C 0.000000 7 H 1.084751 0.000000 8 H 1.087787 1.741799 0.000000 9 C 1.546687 2.162578 2.149696 0.000000 10 H 2.154665 3.036201 2.588667 1.088422 0.000000 11 H 2.157323 2.618205 2.316533 1.088124 1.728723 12 C 2.588424 2.712944 3.455623 1.505738 2.139331 13 H 3.530091 3.706029 4.268291 2.174965 2.555147 14 C 3.019978 2.783210 4.041869 2.538967 3.204552 15 H 4.092004 3.787018 5.103648 3.505923 4.101461 16 H 2.751736 2.324752 3.801948 2.857398 3.556511 11 12 13 14 15 11 H 0.000000 12 C 2.112070 0.000000 13 H 2.420909 1.078673 0.000000 14 C 3.252398 1.317753 2.062273 0.000000 15 H 4.118230 2.089903 2.391837 1.074254 0.000000 16 H 3.663863 2.113067 3.047567 1.074048 1.809144 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.542351 0.275766 -0.430598 2 1 0 2.957266 -0.717623 -0.434374 3 1 0 3.140879 1.022470 -0.917597 4 6 0 1.382022 0.555172 0.123837 5 1 0 1.021593 1.568954 0.106243 6 6 0 0.481557 -0.455877 0.789787 7 1 0 -0.026090 -0.027007 1.647138 8 1 0 1.094554 -1.271216 1.167593 9 6 0 -0.566704 -1.051632 -0.178957 10 1 0 -0.084311 -1.237257 -1.136820 11 1 0 -0.860787 -2.033366 0.186727 12 6 0 -1.817388 -0.237480 -0.379440 13 1 0 -2.585229 -0.755064 -0.932668 14 6 0 -2.067455 0.983713 0.047910 15 1 0 -3.007353 1.465083 -0.149316 16 1 0 -1.376822 1.567053 0.627841 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3158966 1.9633647 1.7617780 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 219.2371466889 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= 9.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\gauche opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997922 0.062525 0.009006 -0.012687 Ang= 7.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723260. 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) = -231.686889587 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 -0.000404327 0.002129998 0.002740249 2 1 -0.000905722 -0.001674145 -0.000802916 3 1 -0.000001823 -0.001184560 -0.001497471 4 6 0.002300390 -0.000769910 -0.006164885 5 1 0.001444659 0.000118187 0.001291497 6 6 -0.006278085 0.003602415 0.004668964 7 1 0.001333316 0.001119108 -0.000308797 8 1 0.001878326 -0.000748373 -0.000128648 9 6 -0.003433901 0.002678105 0.003778889 10 1 0.001097599 -0.001691586 -0.002322907 11 1 -0.000878776 -0.001283580 -0.002019164 12 6 0.003594847 -0.003899284 -0.001136669 13 1 0.001748722 0.000972636 -0.001083386 14 6 -0.001793044 -0.000484374 -0.001328719 15 1 0.000073495 -0.000179824 0.001762756 16 1 0.000224325 0.001295188 0.002551207 ------------------------------------------------------------------- Cartesian Forces: Max 0.006278085 RMS 0.002280350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003255665 RMS 0.001379614 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= -1.71D-03 DEPred=-2.36D-03 R= 7.24D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-01 DXNew= 1.4270D+00 2.4014D+00 Trust test= 7.24D-01 RLast= 8.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00284 0.00477 0.01274 0.01399 Eigenvalues --- 0.02672 0.02682 0.02686 0.02822 0.03589 Eigenvalues --- 0.03992 0.05308 0.05924 0.09209 0.09792 Eigenvalues --- 0.12873 0.13335 0.15598 0.16000 0.16001 Eigenvalues --- 0.16049 0.16071 0.16266 0.21063 0.21994 Eigenvalues --- 0.22315 0.28171 0.28560 0.28634 0.36873 Eigenvalues --- 0.37100 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37249 0.37276 0.37581 0.53966 Eigenvalues --- 0.63797 1.38133 RFO step: Lambda=-1.35198500D-03 EMin= 2.05507160D-03 Quartic linear search produced a step of -0.03892. Iteration 1 RMS(Cart)= 0.06865444 RMS(Int)= 0.00208972 Iteration 2 RMS(Cart)= 0.00276672 RMS(Int)= 0.00006383 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00006379 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03441 -0.00075 -0.00012 -0.00035 -0.00047 2.03394 R2 2.02912 -0.00022 -0.00005 0.00014 0.00009 2.02921 R3 2.48686 -0.00072 0.00032 -0.00519 -0.00487 2.48199 R4 2.03352 -0.00040 -0.00013 -0.00048 -0.00061 2.03291 R5 2.85126 0.00219 0.00046 0.00073 0.00119 2.85245 R6 2.04988 -0.00088 -0.00007 0.00001 -0.00006 2.04982 R7 2.05562 -0.00174 -0.00026 -0.00093 -0.00119 2.05443 R8 2.92282 0.00220 0.00005 0.01080 0.01085 2.93366 R9 2.05682 -0.00142 -0.00017 -0.00033 -0.00051 2.05631 R10 2.05626 -0.00012 -0.00025 0.00243 0.00218 2.05843 R11 2.84543 0.00304 0.00067 0.00625 0.00692 2.85235 R12 2.03840 -0.00097 -0.00010 -0.00058 -0.00069 2.03771 R13 2.49019 -0.00326 0.00023 -0.00858 -0.00835 2.48184 R14 2.03005 -0.00046 -0.00005 -0.00020 -0.00025 2.02980 R15 2.02966 -0.00092 -0.00013 -0.00381 -0.00394 2.02572 A1 2.01005 0.00256 0.00081 0.00393 0.00472 2.01476 A2 2.13792 -0.00131 -0.00047 -0.00165 -0.00214 2.13578 A3 2.13520 -0.00125 -0.00035 -0.00221 -0.00258 2.13262 A4 2.08112 0.00050 0.00019 -0.00082 -0.00063 2.08049 A5 2.17717 -0.00290 -0.00067 -0.00349 -0.00416 2.17301 A6 2.02485 0.00239 0.00047 0.00428 0.00476 2.02961 A7 1.94251 -0.00143 -0.00030 -0.01552 -0.01580 1.92671 A8 1.89573 0.00113 -0.00029 0.00623 0.00587 1.90159 A9 1.96724 -0.00091 0.00059 0.00901 0.00955 1.97679 A10 1.86038 0.00038 0.00056 0.00037 0.00096 1.86134 A11 1.90725 0.00055 0.00003 -0.00386 -0.00380 1.90345 A12 1.88678 0.00041 -0.00060 0.00397 0.00329 1.89007 A13 1.89285 0.00043 0.00039 -0.00549 -0.00494 1.88791 A14 1.89674 0.00000 -0.00077 0.00035 -0.00046 1.89628 A15 2.02425 0.00079 0.00004 0.02674 0.02681 2.05106 A16 1.83555 0.00135 0.00087 0.00680 0.00758 1.84312 A17 1.92109 -0.00237 -0.00027 -0.02299 -0.02323 1.89785 A18 1.88399 -0.00011 -0.00019 -0.00674 -0.00708 1.87690 A19 1.98243 0.00235 0.00016 -0.00461 -0.00463 1.97780 A20 2.23385 -0.00280 -0.00032 0.01258 0.01209 2.24594 A21 2.06680 0.00045 0.00015 -0.00749 -0.00751 2.05929 A22 2.11970 -0.00060 -0.00048 -0.00086 -0.00149 2.11821 A23 2.16085 -0.00224 -0.00046 -0.00223 -0.00284 2.15802 A24 2.00243 0.00285 0.00095 0.00367 0.00448 2.00691 D1 3.13054 -0.00004 -0.00062 -0.00586 -0.00648 3.12406 D2 -0.02210 -0.00041 0.00105 -0.00972 -0.00867 -0.03077 D3 -0.01784 0.00042 -0.00028 0.00753 0.00724 -0.01060 D4 3.11270 0.00004 0.00139 0.00366 0.00506 3.11775 D5 2.52038 -0.00006 0.00150 -0.12422 -0.12272 2.39766 D6 0.47751 -0.00038 0.00117 -0.11951 -0.11832 0.35920 D7 -1.61285 -0.00109 0.00175 -0.13434 -0.13261 -1.74546 D8 -0.63194 -0.00043 0.00313 -0.12800 -0.12488 -0.75682 D9 -2.67481 -0.00075 0.00279 -0.12329 -0.12048 -2.79529 D10 1.51801 -0.00147 0.00338 -0.13812 -0.13477 1.38324 D11 0.71474 0.00028 0.00540 0.02196 0.02738 0.74212 D12 2.70138 0.00209 0.00621 0.02729 0.03348 2.73486 D13 -1.45655 0.00251 0.00540 0.03741 0.04285 -1.41370 D14 2.88420 -0.00181 0.00545 0.00536 0.01083 2.89503 D15 -1.41234 0.00000 0.00627 0.01069 0.01693 -1.39541 D16 0.71292 0.00042 0.00546 0.02081 0.02629 0.73922 D17 -1.38078 -0.00084 0.00580 0.00592 0.01172 -1.36906 D18 0.60586 0.00097 0.00662 0.01125 0.01783 0.62368 D19 2.73112 0.00138 0.00581 0.02137 0.02719 2.75831 D20 -2.98083 -0.00114 0.00994 -0.12669 -0.11682 -3.09766 D21 0.14433 -0.00068 0.01120 -0.09170 -0.08053 0.06379 D22 1.14570 -0.00036 0.00960 -0.12065 -0.11095 1.03475 D23 -2.01232 0.00010 0.01087 -0.08566 -0.07467 -2.08699 D24 -0.84881 -0.00067 0.00882 -0.11307 -0.10432 -0.95313 D25 2.27635 -0.00021 0.01008 -0.07807 -0.06803 2.20832 D26 -3.13138 -0.00040 -0.00095 -0.02265 -0.02358 3.12822 D27 -0.01237 0.00061 0.00006 0.00990 0.00998 -0.00239 D28 -0.00691 0.00009 0.00036 0.01385 0.01419 0.00728 D29 3.11209 0.00110 0.00137 0.04640 0.04775 -3.12334 Item Value Threshold Converged? Maximum Force 0.003256 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.190937 0.001800 NO RMS Displacement 0.068430 0.001200 NO Predicted change in Energy=-7.759153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.970421 6.144593 0.837182 2 1 0 1.398662 6.516894 1.669610 3 1 0 2.745559 6.797030 0.481427 4 6 0 1.732891 4.975558 0.287644 5 1 0 2.325533 4.660666 -0.553128 6 6 0 0.678345 4.005762 0.762902 7 1 0 0.150642 3.577086 -0.082310 8 1 0 -0.060182 4.546636 1.349367 9 6 0 1.250443 2.858374 1.638253 10 1 0 1.977135 3.286255 2.325941 11 1 0 0.450244 2.465855 2.264458 12 6 0 1.886335 1.688977 0.926609 13 1 0 2.221605 0.912945 1.596026 14 6 0 2.089428 1.523052 -0.360275 15 1 0 2.568258 0.640348 -0.741449 16 1 0 1.808234 2.242493 -1.103540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076314 0.000000 3 H 1.073813 1.817797 0.000000 4 C 1.313414 2.096963 2.093039 0.000000 5 H 2.064244 3.040598 2.410555 1.075769 0.000000 6 C 2.499915 2.765277 3.484792 1.509450 2.207728 7 H 3.278590 3.642698 4.173659 2.143852 2.475069 8 H 2.634226 2.472387 3.699969 2.127519 3.053543 9 C 3.458225 3.661655 4.368824 2.557218 3.034176 10 H 3.222817 3.347003 4.039586 2.658581 3.209272 11 H 4.228614 4.202887 5.216009 3.442613 4.033943 12 C 4.457307 4.909038 5.198910 3.351632 3.348650 13 H 5.292360 5.664529 6.011598 4.295989 4.321467 14 C 4.775637 5.434707 5.380875 3.530823 3.152390 15 H 5.757274 6.458711 6.279459 4.533312 4.032040 16 H 4.361089 5.111616 4.912689 3.067689 2.533400 6 7 8 9 10 6 C 0.000000 7 H 1.084720 0.000000 8 H 1.087156 1.741887 0.000000 9 C 1.552428 2.164819 2.156715 0.000000 10 H 2.155838 3.036500 2.587067 1.088154 0.000000 11 H 2.162872 2.613793 2.329716 1.089276 1.734426 12 C 2.617925 2.755994 3.483370 1.509399 2.125481 13 H 3.555455 3.768732 4.297802 2.174772 2.495023 14 C 3.068636 2.838170 4.084820 2.545799 3.215159 15 H 4.142566 3.860539 5.151630 3.509880 4.093792 16 H 2.805241 2.360437 3.849261 2.864938 3.588775 11 12 13 14 15 11 H 0.000000 12 C 2.110862 0.000000 13 H 2.448683 1.078309 0.000000 14 C 3.234969 1.313335 2.053488 0.000000 15 H 4.105354 2.084960 2.378710 1.074122 0.000000 16 H 3.638329 2.105703 3.037471 1.071965 1.809866 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.589792 0.296953 -0.393986 2 1 0 3.050793 -0.672576 -0.316888 3 1 0 3.178312 1.049876 -0.883705 4 6 0 1.392266 0.546243 0.084390 5 1 0 0.986890 1.538565 -0.006419 6 6 0 0.509070 -0.477940 0.754803 7 1 0 0.037994 -0.052869 1.634587 8 1 0 1.125685 -1.304045 1.100118 9 6 0 -0.589069 -1.048230 -0.182689 10 1 0 -0.139743 -1.238127 -1.155378 11 1 0 -0.896296 -2.023223 0.193504 12 6 0 -1.837155 -0.222152 -0.378039 13 1 0 -2.571557 -0.700352 -1.006314 14 6 0 -2.112707 0.972634 0.092498 15 1 0 -3.042443 1.461288 -0.132332 16 1 0 -1.442814 1.536409 0.710971 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4766854 1.9102270 1.7148754 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 218.3934976230 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= 9.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\gauche opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.008602 -0.000914 -0.001183 Ang= -1.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723146. 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) = -231.687689603 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389880 0.005629670 0.002938016 2 1 -0.000120689 -0.001559970 -0.000342906 3 1 0.000066938 -0.000909263 -0.000918047 4 6 0.001839746 -0.004456046 -0.003834796 5 1 0.000910830 -0.000852828 0.001163896 6 6 -0.004198379 -0.001326862 0.000714953 7 1 0.000113289 0.000224574 -0.000405359 8 1 0.002180164 -0.000781210 0.000225857 9 6 -0.001956838 0.003305242 0.003809072 10 1 -0.000035865 -0.000796239 -0.001004925 11 1 -0.000241961 0.000097181 -0.001904329 12 6 0.004092978 -0.000617834 0.003192234 13 1 -0.000719971 0.000256923 -0.000155671 14 6 0.000527087 0.000370261 -0.005397316 15 1 -0.000447823 -0.000301887 0.001245506 16 1 -0.001619628 0.001718287 0.000673814 ------------------------------------------------------------------- Cartesian Forces: Max 0.005629670 RMS 0.002096969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007125214 RMS 0.001780968 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.00D-04 DEPred=-7.76D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 2.4000D+00 1.2007D+00 Trust test= 1.03D+00 RLast= 4.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00294 0.00466 0.01319 0.01458 Eigenvalues --- 0.02673 0.02678 0.02682 0.02931 0.03561 Eigenvalues --- 0.04553 0.05316 0.05504 0.09327 0.10013 Eigenvalues --- 0.12118 0.12988 0.14051 0.15985 0.16000 Eigenvalues --- 0.16009 0.16065 0.16368 0.20630 0.21894 Eigenvalues --- 0.22110 0.27810 0.28468 0.28890 0.36724 Eigenvalues --- 0.36962 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37246 0.37278 0.37635 0.53826 Eigenvalues --- 0.64082 1.52838 RFO step: Lambda=-6.62464231D-04 EMin= 1.82741086D-03 Quartic linear search produced a step of 0.21277. Iteration 1 RMS(Cart)= 0.07211233 RMS(Int)= 0.00236676 Iteration 2 RMS(Cart)= 0.00348287 RMS(Int)= 0.00003828 Iteration 3 RMS(Cart)= 0.00000614 RMS(Int)= 0.00003798 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03394 -0.00074 -0.00010 -0.00241 -0.00251 2.03143 R2 2.02921 -0.00020 0.00002 -0.00047 -0.00045 2.02876 R3 2.48199 0.00343 -0.00104 0.00372 0.00269 2.48468 R4 2.03291 -0.00016 -0.00013 -0.00193 -0.00206 2.03085 R5 2.85245 0.00054 0.00025 0.00285 0.00310 2.85555 R6 2.04982 0.00017 -0.00001 0.00171 0.00170 2.05153 R7 2.05443 -0.00175 -0.00025 -0.00518 -0.00543 2.04899 R8 2.93366 -0.00287 0.00231 -0.00296 -0.00065 2.93301 R9 2.05631 -0.00097 -0.00011 -0.00211 -0.00221 2.05410 R10 2.05843 -0.00095 0.00046 -0.00188 -0.00142 2.05701 R11 2.85235 -0.00012 0.00147 0.00644 0.00791 2.86027 R12 2.03771 -0.00051 -0.00015 -0.00148 -0.00162 2.03609 R13 2.48184 0.00294 -0.00178 0.00131 -0.00047 2.48137 R14 2.02980 -0.00039 -0.00005 -0.00103 -0.00109 2.02871 R15 2.02572 0.00111 -0.00084 -0.00093 -0.00177 2.02395 A1 2.01476 0.00179 0.00100 0.01361 0.01461 2.02937 A2 2.13578 -0.00100 -0.00045 -0.00784 -0.00830 2.12748 A3 2.13262 -0.00079 -0.00055 -0.00574 -0.00630 2.12632 A4 2.08049 0.00098 -0.00013 0.00345 0.00331 2.08380 A5 2.17301 -0.00150 -0.00088 -0.00905 -0.00995 2.16306 A6 2.02961 0.00052 0.00101 0.00571 0.00671 2.03632 A7 1.92671 0.00057 -0.00336 0.00039 -0.00299 1.92371 A8 1.90159 0.00178 0.00125 -0.00629 -0.00507 1.89653 A9 1.97679 -0.00421 0.00203 0.00251 0.00452 1.98131 A10 1.86134 -0.00004 0.00020 0.00827 0.00850 1.86984 A11 1.90345 0.00124 -0.00081 0.00679 0.00599 1.90944 A12 1.89007 0.00092 0.00070 -0.01157 -0.01088 1.87919 A13 1.88791 0.00240 -0.00105 0.01076 0.00976 1.89768 A14 1.89628 0.00151 -0.00010 -0.01110 -0.01120 1.88508 A15 2.05106 -0.00713 0.00571 0.00004 0.00573 2.05679 A16 1.84312 -0.00022 0.00161 0.01150 0.01311 1.85623 A17 1.89785 0.00125 -0.00494 -0.00361 -0.00859 1.88927 A18 1.87690 0.00278 -0.00151 -0.00627 -0.00783 1.86907 A19 1.97780 0.00261 -0.00098 -0.00177 -0.00290 1.97490 A20 2.24594 -0.00573 0.00257 -0.00331 -0.00088 2.24506 A21 2.05929 0.00313 -0.00160 0.00566 0.00391 2.06320 A22 2.11821 -0.00024 -0.00032 -0.00584 -0.00621 2.11201 A23 2.15802 -0.00200 -0.00060 -0.00964 -0.01030 2.14772 A24 2.00691 0.00225 0.00095 0.01565 0.01655 2.02346 D1 3.12406 0.00048 -0.00138 0.00866 0.00728 3.13134 D2 -0.03077 0.00015 -0.00184 0.01848 0.01664 -0.01414 D3 -0.01060 0.00029 0.00154 0.00304 0.00459 -0.00601 D4 3.11775 -0.00003 0.00108 0.01287 0.01394 3.13170 D5 2.39766 0.00032 -0.02611 -0.10290 -0.12901 2.26865 D6 0.35920 -0.00100 -0.02517 -0.10943 -0.13460 0.22459 D7 -1.74546 -0.00066 -0.02822 -0.09197 -0.12020 -1.86565 D8 -0.75682 0.00001 -0.02657 -0.09334 -0.11991 -0.87673 D9 -2.79529 -0.00131 -0.02563 -0.09987 -0.12550 -2.92078 D10 1.38324 -0.00098 -0.02867 -0.08241 -0.11109 1.27215 D11 0.74212 -0.00012 0.00583 -0.01411 -0.00826 0.73385 D12 2.73486 0.00164 0.00712 -0.00074 0.00637 2.74123 D13 -1.41370 0.00144 0.00912 -0.01833 -0.00922 -1.42292 D14 2.89503 -0.00141 0.00230 -0.00683 -0.00448 2.89055 D15 -1.39541 0.00036 0.00360 0.00655 0.01015 -1.38527 D16 0.73922 0.00015 0.00559 -0.01105 -0.00544 0.73377 D17 -1.36906 -0.00030 0.00249 0.00032 0.00283 -1.36623 D18 0.62368 0.00146 0.00379 0.01370 0.01746 0.64114 D19 2.75831 0.00126 0.00578 -0.00390 0.00187 2.76018 D20 -3.09766 -0.00006 -0.02486 -0.00631 -0.03121 -3.12887 D21 0.06379 -0.00072 -0.01713 -0.04207 -0.05921 0.00458 D22 1.03475 0.00096 -0.02361 -0.01784 -0.04142 0.99333 D23 -2.08699 0.00030 -0.01589 -0.05360 -0.06942 -2.15641 D24 -0.95313 -0.00083 -0.02220 -0.02625 -0.04849 -1.00162 D25 2.20832 -0.00149 -0.01447 -0.06202 -0.07649 2.13184 D26 3.12822 0.00070 -0.00502 0.03101 0.02603 -3.12894 D27 -0.00239 -0.00019 0.00212 0.01115 0.01330 0.01091 D28 0.00728 0.00002 0.00302 -0.00610 -0.00312 0.00416 D29 -3.12334 -0.00087 0.01016 -0.02597 -0.01584 -3.13918 Item Value Threshold Converged? Maximum Force 0.007125 0.000450 NO RMS Force 0.001781 0.000300 NO Maximum Displacement 0.239216 0.001800 NO RMS Displacement 0.071484 0.001200 NO Predicted change in Energy=-3.855718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.928177 6.196189 0.821070 2 1 0 1.275927 6.579325 1.584856 3 1 0 2.703079 6.857458 0.482228 4 6 0 1.782749 4.986965 0.325671 5 1 0 2.452120 4.648197 -0.443820 6 6 0 0.718100 4.013509 0.775457 7 1 0 0.190887 3.610626 -0.083789 8 1 0 -0.010018 4.548282 1.375063 9 6 0 1.270275 2.845599 1.635717 10 1 0 2.000147 3.242947 2.336382 11 1 0 0.451271 2.453254 2.235870 12 6 0 1.895964 1.670930 0.914876 13 1 0 2.242098 0.899566 1.582772 14 6 0 2.050326 1.489225 -0.376385 15 1 0 2.505380 0.595161 -0.758586 16 1 0 1.737068 2.205289 -1.108661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074985 0.000000 3 H 1.073575 1.824805 0.000000 4 C 1.314835 2.092373 2.090517 0.000000 5 H 2.066578 3.037797 2.408605 1.074680 0.000000 6 C 2.496089 2.747673 3.480542 1.511093 2.212756 7 H 3.243776 3.574194 4.144081 2.143827 2.513832 8 H 2.603671 2.413047 3.672920 2.123130 3.062751 9 C 3.510404 3.734076 4.413443 2.562089 2.995094 10 H 3.320089 3.495812 4.122705 2.670547 3.147782 11 H 4.265264 4.257738 5.248134 3.441132 4.000239 12 C 4.526346 4.992560 5.266753 3.369877 3.319560 13 H 5.360314 5.761350 6.076198 4.300947 4.266547 14 C 4.858429 5.509562 5.475511 3.577522 3.185135 15 H 5.848076 6.543201 6.387101 4.581020 4.065589 16 H 4.437079 5.157507 5.010667 3.130035 2.630801 6 7 8 9 10 6 C 0.000000 7 H 1.085620 0.000000 8 H 1.084281 1.745798 0.000000 9 C 1.552082 2.169573 2.146210 0.000000 10 H 2.161920 3.043984 2.582401 1.086982 0.000000 11 H 2.153694 2.605403 2.311475 1.088525 1.741475 12 C 2.625734 2.768942 3.481909 1.513587 2.121973 13 H 3.559631 3.786125 4.292820 2.175843 2.473439 14 C 3.077917 2.836100 4.082942 2.548878 3.230659 15 H 4.151236 3.860732 5.148480 3.510362 4.104248 16 H 2.803187 2.327232 3.835467 2.856484 3.607528 11 12 13 14 15 11 H 0.000000 12 C 2.108126 0.000000 13 H 2.459176 1.077450 0.000000 14 C 3.210950 1.313087 2.054938 0.000000 15 H 4.079048 2.080659 2.375697 1.073547 0.000000 16 H 3.591747 2.098925 3.033773 1.071030 1.818066 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.641735 0.289547 -0.343895 2 1 0 3.112059 -0.656579 -0.145821 3 1 0 3.240867 1.020842 -0.852631 4 6 0 1.403371 0.539569 0.020434 5 1 0 0.976062 1.503007 -0.189642 6 6 0 0.514277 -0.457373 0.726850 7 1 0 0.065170 -0.003476 1.604831 8 1 0 1.125435 -1.283912 1.071790 9 6 0 -0.601851 -1.042709 -0.179019 10 1 0 -0.179460 -1.260756 -1.156553 11 1 0 -0.910182 -1.998129 0.241682 12 6 0 -1.855856 -0.218725 -0.377683 13 1 0 -2.584175 -0.701016 -1.008433 14 6 0 -2.147802 0.962096 0.116916 15 1 0 -3.087890 1.434290 -0.097018 16 1 0 -1.481127 1.511300 0.750180 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7488930 1.8636600 1.6776192 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8851629017 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= 9.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\gauche opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.005110 0.000285 -0.000093 Ang= 0.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723115. 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) = -231.688113538 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 0.000240139 0.002287787 0.000612355 2 1 0.000096654 0.000031846 -0.000017464 3 1 -0.000040193 -0.000071549 0.000152692 4 6 0.000061652 -0.003089603 -0.001295794 5 1 0.000855522 -0.001505152 0.000471497 6 6 -0.000295936 -0.001791125 -0.000321343 7 1 -0.000040807 0.000029602 0.000534034 8 1 -0.000016027 0.000407092 -0.000139563 9 6 -0.000788375 0.000399115 0.000754545 10 1 -0.000969886 0.000507153 -0.000044647 11 1 0.000498278 -0.000017071 -0.000100480 12 6 0.001203667 0.000713747 0.003579419 13 1 0.000142725 0.000051629 0.000109248 14 6 -0.000169755 0.000416008 -0.003196536 15 1 0.000052240 0.000264011 -0.000170134 16 1 -0.000829899 0.001366508 -0.000927828 ------------------------------------------------------------------- Cartesian Forces: Max 0.003579419 RMS 0.001076065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009178978 RMS 0.001995358 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.24D-04 DEPred=-3.86D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 2.4000D+00 1.0179D+00 Trust test= 1.10D+00 RLast= 3.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00292 0.00438 0.01332 0.01516 Eigenvalues --- 0.02660 0.02679 0.02710 0.02947 0.03563 Eigenvalues --- 0.04960 0.05363 0.05436 0.09358 0.10080 Eigenvalues --- 0.12971 0.13096 0.13887 0.15987 0.16002 Eigenvalues --- 0.16011 0.16095 0.16328 0.20726 0.22080 Eigenvalues --- 0.22166 0.27657 0.28493 0.28859 0.36718 Eigenvalues --- 0.36923 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37240 0.37252 0.37303 0.37700 0.53934 Eigenvalues --- 0.64204 1.27415 RFO step: Lambda=-3.45288588D-04 EMin= 1.68470010D-03 Quartic linear search produced a step of 0.22014. Iteration 1 RMS(Cart)= 0.04147080 RMS(Int)= 0.00098583 Iteration 2 RMS(Cart)= 0.00135451 RMS(Int)= 0.00000761 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03143 -0.00006 -0.00055 -0.00047 -0.00102 2.03041 R2 2.02876 -0.00012 -0.00010 -0.00018 -0.00028 2.02849 R3 2.48468 0.00238 0.00059 0.00097 0.00156 2.48624 R4 2.03085 0.00067 -0.00045 0.00007 -0.00039 2.03047 R5 2.85555 -0.00063 0.00068 -0.00234 -0.00166 2.85389 R6 2.05153 -0.00041 0.00037 0.00069 0.00106 2.05259 R7 2.04899 0.00013 -0.00120 0.00048 -0.00071 2.04828 R8 2.93301 -0.00309 -0.00014 -0.00349 -0.00363 2.92938 R9 2.05410 -0.00049 -0.00049 -0.00043 -0.00092 2.05318 R10 2.05701 -0.00042 -0.00031 0.00008 -0.00024 2.05678 R11 2.86027 -0.00173 0.00174 0.00097 0.00271 2.86297 R12 2.03609 0.00008 -0.00036 0.00035 0.00000 2.03608 R13 2.48137 0.00383 -0.00010 0.00252 0.00241 2.48379 R14 2.02871 -0.00014 -0.00024 -0.00024 -0.00048 2.02823 R15 2.02395 0.00179 -0.00039 0.00010 -0.00029 2.02366 A1 2.02937 -0.00009 0.00322 0.00065 0.00386 2.03323 A2 2.12748 0.00006 -0.00183 -0.00060 -0.00244 2.12504 A3 2.12632 0.00003 -0.00139 -0.00002 -0.00141 2.12491 A4 2.08380 0.00050 0.00073 0.00180 0.00252 2.08632 A5 2.16306 0.00084 -0.00219 0.00305 0.00085 2.16391 A6 2.03632 -0.00134 0.00148 -0.00489 -0.00342 2.03290 A7 1.92371 0.00133 -0.00066 0.00173 0.00107 1.92478 A8 1.89653 0.00196 -0.00112 -0.00357 -0.00468 1.89184 A9 1.98131 -0.00555 0.00099 0.00078 0.00177 1.98308 A10 1.86984 -0.00079 0.00187 -0.00057 0.00130 1.87115 A11 1.90944 0.00095 0.00132 -0.00136 -0.00005 1.90939 A12 1.87919 0.00235 -0.00240 0.00291 0.00052 1.87970 A13 1.89768 0.00177 0.00215 -0.00202 0.00013 1.89780 A14 1.88508 0.00301 -0.00246 0.00133 -0.00114 1.88394 A15 2.05679 -0.00918 0.00126 -0.00187 -0.00062 2.05617 A16 1.85623 -0.00123 0.00288 -0.00322 -0.00033 1.85590 A17 1.88927 0.00305 -0.00189 0.00732 0.00542 1.89469 A18 1.86907 0.00318 -0.00172 -0.00184 -0.00357 1.86550 A19 1.97490 0.00282 -0.00064 -0.00362 -0.00429 1.97061 A20 2.24506 -0.00577 -0.00019 0.00115 0.00092 2.24598 A21 2.06320 0.00295 0.00086 0.00255 0.00338 2.06659 A22 2.11201 0.00061 -0.00137 -0.00016 -0.00154 2.11047 A23 2.14772 -0.00073 -0.00227 -0.00038 -0.00266 2.14506 A24 2.02346 0.00012 0.00364 0.00056 0.00419 2.02765 D1 3.13134 0.00028 0.00160 0.01018 0.01179 -3.14005 D2 -0.01414 -0.00022 0.00366 0.00011 0.00377 -0.01037 D3 -0.00601 0.00016 0.00101 0.00301 0.00403 -0.00198 D4 3.13170 -0.00035 0.00307 -0.00706 -0.00399 3.12770 D5 2.26865 0.00070 -0.02840 -0.05399 -0.08239 2.18626 D6 0.22459 -0.00026 -0.02963 -0.05219 -0.08183 0.14277 D7 -1.86565 -0.00105 -0.02646 -0.05389 -0.08036 -1.94601 D8 -0.87673 0.00021 -0.02640 -0.06379 -0.09018 -0.96691 D9 -2.92078 -0.00075 -0.02763 -0.06199 -0.08961 -3.01040 D10 1.27215 -0.00154 -0.02446 -0.06369 -0.08814 1.18401 D11 0.73385 0.00053 -0.00182 0.02378 0.02197 0.75582 D12 2.74123 0.00158 0.00140 0.01965 0.02105 2.76227 D13 -1.42292 0.00181 -0.00203 0.01697 0.01494 -1.40798 D14 2.89055 -0.00096 -0.00099 0.02556 0.02458 2.91513 D15 -1.38527 0.00009 0.00223 0.02143 0.02367 -1.36160 D16 0.73377 0.00032 -0.00120 0.01875 0.01756 0.75133 D17 -1.36623 -0.00010 0.00062 0.02576 0.02639 -1.33984 D18 0.64114 0.00095 0.00384 0.02163 0.02547 0.66661 D19 2.76018 0.00118 0.00041 0.01895 0.01936 2.77954 D20 -3.12887 -0.00088 -0.00687 -0.02710 -0.03397 3.12035 D21 0.00458 -0.00083 -0.01303 -0.01594 -0.02898 -0.02439 D22 0.99333 0.00100 -0.00912 -0.02922 -0.03834 0.95499 D23 -2.15641 0.00105 -0.01528 -0.01806 -0.03334 -2.18975 D24 -1.00162 -0.00065 -0.01067 -0.02813 -0.03880 -1.04041 D25 2.13184 -0.00060 -0.01684 -0.01697 -0.03380 2.09803 D26 -3.12894 -0.00016 0.00573 -0.01001 -0.00428 -3.13322 D27 0.01091 -0.00018 0.00293 -0.00344 -0.00051 0.01040 D28 0.00416 -0.00011 -0.00069 0.00161 0.00092 0.00508 D29 -3.13918 -0.00013 -0.00349 0.00818 0.00469 -3.13449 Item Value Threshold Converged? Maximum Force 0.009179 0.000450 NO RMS Force 0.001995 0.000300 NO Maximum Displacement 0.151699 0.001800 NO RMS Displacement 0.041432 0.001200 NO Predicted change in Energy=-1.959961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.912484 6.214599 0.795043 2 1 0 1.221569 6.620890 1.510583 3 1 0 2.697850 6.867081 0.463807 4 6 0 1.803983 4.980883 0.351042 5 1 0 2.515830 4.610562 -0.363545 6 6 0 0.731044 4.015263 0.795033 7 1 0 0.193694 3.627713 -0.065694 8 1 0 0.015013 4.555660 1.403406 9 6 0 1.270458 2.833102 1.640331 10 1 0 1.990583 3.216969 2.357642 11 1 0 0.442803 2.431899 2.222258 12 6 0 1.897526 1.666451 0.904804 13 1 0 2.263688 0.900423 1.568145 14 6 0 2.035614 1.490380 -0.390373 15 1 0 2.497452 0.603443 -0.780248 16 1 0 1.703961 2.207208 -1.113516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074445 0.000000 3 H 1.073429 1.826405 0.000000 4 C 1.315661 2.091258 2.090325 0.000000 5 H 2.068644 3.037908 2.410295 1.074476 0.000000 6 C 2.496573 2.746255 3.480072 1.510214 2.209557 7 H 3.222901 3.535574 4.128520 2.144241 2.539099 8 H 2.592794 2.394251 3.663759 2.118655 3.062550 9 C 3.544183 3.790325 4.437865 2.561226 2.953953 10 H 3.381361 3.591040 4.172548 2.678181 3.102071 11 H 4.301828 4.319792 5.277142 3.442612 3.966156 12 C 4.549497 5.036899 5.280298 3.361676 3.264782 13 H 5.381589 5.814901 6.083508 4.282852 4.190482 14 C 4.872229 5.531585 5.484258 3.575886 3.157033 15 H 5.857371 6.563951 6.389131 4.574134 4.028769 16 H 4.443564 5.157439 5.018981 3.138185 2.645316 6 7 8 9 10 6 C 0.000000 7 H 1.086183 0.000000 8 H 1.083904 1.746788 0.000000 9 C 1.550161 2.168260 2.144641 0.000000 10 H 2.159967 3.044681 2.570125 1.086494 0.000000 11 H 2.151068 2.593598 2.316007 1.088400 1.740772 12 C 2.624814 2.773348 3.484249 1.515021 2.126853 13 H 3.556533 3.793734 4.294699 2.174158 2.462575 14 C 3.079306 2.840119 4.086125 2.551886 3.245723 15 H 4.152375 3.868346 5.152753 3.512278 4.115068 16 H 2.803246 2.323074 3.834406 2.857157 3.626390 11 12 13 14 15 11 H 0.000000 12 C 2.106612 0.000000 13 H 2.467571 1.077448 0.000000 14 C 3.201460 1.314364 2.058121 0.000000 15 H 4.071839 2.080696 2.378611 1.073291 0.000000 16 H 3.573289 2.098453 3.035176 1.070875 1.820099 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.659202 0.304519 -0.315072 2 1 0 3.149288 -0.617903 -0.063304 3 1 0 3.250621 1.035036 -0.833548 4 6 0 1.399242 0.525596 -0.007519 5 1 0 0.944209 1.460675 -0.277835 6 6 0 0.516661 -0.471680 0.704688 7 1 0 0.083369 -0.023249 1.594048 8 1 0 1.132725 -1.301421 1.031555 9 6 0 -0.614722 -1.046720 -0.185426 10 1 0 -0.204018 -1.281589 -1.163500 11 1 0 -0.934042 -1.992779 0.247727 12 6 0 -1.861103 -0.206536 -0.374935 13 1 0 -2.585622 -0.671259 -1.023010 14 6 0 -2.146022 0.968465 0.140570 15 1 0 -3.079380 1.453096 -0.073741 16 1 0 -1.476702 1.497531 0.787775 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7948411 1.8566576 1.6678813 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7946242568 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= 9.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\gauche opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004155 -0.000385 0.000764 Ang= -0.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723073. 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) = -231.688415490 A.U. after 11 cycles NFock= 11 Conv=0.21D-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 0.000537209 0.000416764 0.000205483 2 1 -0.000086394 0.000576828 -0.000005657 3 1 -0.000240336 0.000239161 0.000128053 4 6 0.000959487 -0.002831877 -0.000599822 5 1 0.000758660 -0.001060637 -0.000040554 6 6 -0.000882792 -0.001097712 -0.000573354 7 1 0.000154970 0.000168277 0.000621578 8 1 -0.000769612 0.000181538 -0.000147695 9 6 -0.001471491 -0.000360076 0.000012622 10 1 -0.000327521 0.000160176 -0.000146568 11 1 0.000349917 0.000112302 0.000256985 12 6 0.002311776 0.001642479 0.003225914 13 1 0.000013716 -0.000409336 -0.000383391 14 6 -0.000324492 0.000951998 -0.000829503 15 1 -0.000155952 0.000151526 -0.000483000 16 1 -0.000827146 0.001158589 -0.001241090 ------------------------------------------------------------------- Cartesian Forces: Max 0.003225914 RMS 0.000939170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009024190 RMS 0.001993634 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -3.02D-04 DEPred=-1.96D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 2.4000D+00 7.0912D-01 Trust test= 1.54D+00 RLast= 2.36D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00288 0.00387 0.01400 0.01589 Eigenvalues --- 0.02652 0.02682 0.02804 0.03009 0.03577 Eigenvalues --- 0.05053 0.05205 0.05472 0.09344 0.10091 Eigenvalues --- 0.12312 0.12980 0.13951 0.15995 0.16004 Eigenvalues --- 0.16014 0.16085 0.16738 0.20599 0.22077 Eigenvalues --- 0.22435 0.27222 0.28479 0.29064 0.36335 Eigenvalues --- 0.36951 0.37214 0.37230 0.37230 0.37233 Eigenvalues --- 0.37243 0.37246 0.37311 0.37886 0.53935 Eigenvalues --- 0.67005 0.74561 RFO step: Lambda=-5.82784471D-04 EMin= 1.50063147D-03 Quartic linear search produced a step of 1.38708. Iteration 1 RMS(Cart)= 0.08498055 RMS(Int)= 0.00349539 Iteration 2 RMS(Cart)= 0.00523918 RMS(Int)= 0.00002070 Iteration 3 RMS(Cart)= 0.00001154 RMS(Int)= 0.00001837 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03041 0.00027 -0.00141 -0.00061 -0.00202 2.02839 R2 2.02849 -0.00007 -0.00038 -0.00053 -0.00091 2.02758 R3 2.48624 0.00128 0.00216 0.00093 0.00309 2.48933 R4 2.03047 0.00090 -0.00054 0.00020 -0.00033 2.03013 R5 2.85389 -0.00024 -0.00230 0.00229 -0.00001 2.85388 R6 2.05259 -0.00063 0.00147 -0.00026 0.00121 2.05380 R7 2.04828 0.00052 -0.00099 -0.00037 -0.00136 2.04692 R8 2.92938 -0.00252 -0.00503 -0.00420 -0.00923 2.92015 R9 2.05318 -0.00026 -0.00128 -0.00172 -0.00300 2.05018 R10 2.05678 -0.00017 -0.00033 -0.00034 -0.00066 2.05612 R11 2.86297 -0.00241 0.00376 0.00187 0.00563 2.86860 R12 2.03608 0.00006 0.00000 -0.00077 -0.00077 2.03531 R13 2.48379 0.00208 0.00335 0.00004 0.00339 2.48718 R14 2.02823 -0.00002 -0.00067 -0.00057 -0.00124 2.02698 R15 2.02366 0.00187 -0.00041 0.00023 -0.00017 2.02349 A1 2.03323 -0.00054 0.00535 0.00509 0.01042 2.04365 A2 2.12504 0.00039 -0.00339 -0.00224 -0.00564 2.11940 A3 2.12491 0.00014 -0.00196 -0.00280 -0.00478 2.12013 A4 2.08632 0.00019 0.00350 0.00119 0.00465 2.09097 A5 2.16391 0.00082 0.00118 -0.00165 -0.00051 2.16340 A6 2.03290 -0.00101 -0.00474 0.00070 -0.00408 2.02882 A7 1.92478 0.00134 0.00148 -0.00329 -0.00182 1.92296 A8 1.89184 0.00256 -0.00649 0.00539 -0.00109 1.89075 A9 1.98308 -0.00620 0.00246 -0.00675 -0.00430 1.97877 A10 1.87115 -0.00102 0.00181 0.00090 0.00270 1.87384 A11 1.90939 0.00129 -0.00007 0.00013 0.00005 1.90944 A12 1.87970 0.00232 0.00072 0.00429 0.00501 1.88471 A13 1.89780 0.00217 0.00017 0.00306 0.00322 1.90102 A14 1.88394 0.00283 -0.00158 0.00347 0.00185 1.88579 A15 2.05617 -0.00902 -0.00086 -0.00946 -0.01034 2.04583 A16 1.85590 -0.00121 -0.00045 0.00435 0.00389 1.85980 A17 1.89469 0.00243 0.00752 -0.00447 0.00305 1.89774 A18 1.86550 0.00340 -0.00495 0.00449 -0.00048 1.86503 A19 1.97061 0.00358 -0.00595 0.00715 0.00114 1.97175 A20 2.24598 -0.00609 0.00128 -0.00962 -0.00840 2.23759 A21 2.06659 0.00251 0.00469 0.00239 0.00703 2.07361 A22 2.11047 0.00073 -0.00213 -0.00216 -0.00430 2.10617 A23 2.14506 -0.00041 -0.00369 -0.00408 -0.00778 2.13728 A24 2.02765 -0.00032 0.00582 0.00626 0.01206 2.03972 D1 -3.14005 -0.00010 0.01635 -0.01577 0.00057 -3.13948 D2 -0.01037 -0.00032 0.00523 0.00959 0.01483 0.00446 D3 -0.00198 0.00022 0.00559 0.00214 0.00772 0.00574 D4 3.12770 -0.00001 -0.00554 0.02751 0.02198 -3.13350 D5 2.18626 0.00074 -0.11429 -0.04523 -0.15952 2.02674 D6 0.14277 -0.00028 -0.11350 -0.04762 -0.16111 -0.01834 D7 -1.94601 -0.00106 -0.11146 -0.05250 -0.16395 -2.10996 D8 -0.96691 0.00053 -0.12509 -0.02057 -0.14567 -1.11258 D9 -3.01040 -0.00049 -0.12430 -0.02296 -0.14726 3.12552 D10 1.18401 -0.00127 -0.12226 -0.02784 -0.15010 1.03391 D11 0.75582 0.00049 0.03047 0.03046 0.06092 0.81674 D12 2.76227 0.00167 0.02920 0.03896 0.06815 2.83043 D13 -1.40798 0.00220 0.02072 0.04115 0.06187 -1.34611 D14 2.91513 -0.00122 0.03410 0.02143 0.05552 2.97066 D15 -1.36160 -0.00004 0.03283 0.02993 0.06276 -1.29884 D16 0.75133 0.00049 0.02435 0.03213 0.05648 0.80781 D17 -1.33984 -0.00047 0.03660 0.02492 0.06152 -1.27832 D18 0.66661 0.00071 0.03533 0.03342 0.06876 0.73537 D19 2.77954 0.00124 0.02686 0.03561 0.06248 2.84202 D20 3.12035 -0.00071 -0.04712 -0.00178 -0.04892 3.07143 D21 -0.02439 -0.00089 -0.04019 -0.02932 -0.06951 -0.09391 D22 0.95499 0.00111 -0.05318 0.00513 -0.04807 0.90692 D23 -2.18975 0.00093 -0.04625 -0.02242 -0.06866 -2.25841 D24 -1.04041 -0.00039 -0.05382 -0.00003 -0.05384 -1.09425 D25 2.09803 -0.00057 -0.04689 -0.02757 -0.07443 2.02360 D26 -3.13322 0.00017 -0.00594 0.02650 0.02057 -3.11265 D27 0.01040 -0.00013 -0.00071 0.01259 0.01190 0.02229 D28 0.00508 -0.00002 0.00127 -0.00234 -0.00108 0.00400 D29 -3.13449 -0.00032 0.00651 -0.01625 -0.00976 3.13894 Item Value Threshold Converged? Maximum Force 0.009024 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.313448 0.001800 NO RMS Displacement 0.085168 0.001200 NO Predicted change in Energy=-4.848831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.899142 6.224465 0.729980 2 1 0 1.145123 6.678002 1.344713 3 1 0 2.696755 6.856015 0.389140 4 6 0 1.845027 4.949003 0.405116 5 1 0 2.615008 4.521572 -0.210150 6 6 0 0.744648 4.012623 0.844534 7 1 0 0.189704 3.655012 -0.018797 8 1 0 0.052846 4.567839 1.466174 9 6 0 1.256946 2.805223 1.661611 10 1 0 1.950055 3.160248 2.416981 11 1 0 0.411157 2.375435 2.194319 12 6 0 1.913042 1.673691 0.891225 13 1 0 2.305424 0.901465 1.531319 14 6 0 2.023656 1.533620 -0.412774 15 1 0 2.492598 0.664770 -0.831983 16 1 0 1.652419 2.263538 -1.102688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073377 0.000000 3 H 1.072947 1.830949 0.000000 4 C 1.317296 2.088576 2.088635 0.000000 5 H 2.072717 3.037821 2.411526 1.074301 0.000000 6 C 2.497644 2.741314 3.478935 1.510208 2.206725 7 H 3.175679 3.451153 4.086336 2.143410 2.582565 8 H 2.587508 2.379203 3.658689 2.117319 3.062169 9 C 3.601607 3.887332 4.483431 2.553510 2.879875 10 H 3.498284 3.764607 4.281167 2.694118 3.032686 11 H 4.378746 4.446641 5.343989 3.446806 3.904399 12 C 4.553651 5.083157 5.265243 3.311887 3.133083 13 H 5.398290 5.894871 6.075720 4.226447 4.029110 14 C 4.829639 5.506836 5.424391 3.516488 3.052640 15 H 5.805354 6.535492 6.313821 4.506042 3.908527 16 H 4.371326 5.072930 4.940348 3.085821 2.611881 6 7 8 9 10 6 C 0.000000 7 H 1.086825 0.000000 8 H 1.083185 1.748463 0.000000 9 C 1.545277 2.164468 2.143565 0.000000 10 H 2.156882 3.045758 2.546517 1.084909 0.000000 11 H 2.147910 2.565977 2.337780 1.088050 1.741757 12 C 2.614944 2.779149 3.488122 1.517999 2.130529 13 H 3.547816 3.802782 4.303562 2.177286 2.452098 14 C 3.059762 2.831766 4.076889 2.551057 3.264789 15 H 4.132089 3.860847 5.144693 3.510895 4.132497 16 H 2.770383 2.291408 3.803615 2.844498 3.644275 11 12 13 14 15 11 H 0.000000 12 C 2.108591 0.000000 13 H 2.490060 1.077040 0.000000 14 C 3.178952 1.316157 2.063616 0.000000 15 H 4.051823 2.079243 2.382489 1.072634 0.000000 16 H 3.524698 2.095598 3.036387 1.070783 1.826264 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.666264 0.341968 -0.267775 2 1 0 3.192666 -0.529743 0.071575 3 1 0 3.239476 1.090325 -0.780224 4 6 0 1.373625 0.488016 -0.060349 5 1 0 0.872574 1.370419 -0.413102 6 6 0 0.515707 -0.523347 0.662041 7 1 0 0.118184 -0.092304 1.577119 8 1 0 1.141499 -1.361106 0.944590 9 6 0 -0.648106 -1.065733 -0.197749 10 1 0 -0.266456 -1.334402 -1.177130 11 1 0 -1.004370 -1.986514 0.259515 12 6 0 -1.857676 -0.165993 -0.375883 13 1 0 -2.595999 -0.581055 -1.041178 14 6 0 -2.096664 0.998077 0.189886 15 1 0 -3.011506 1.523341 -0.004295 16 1 0 -1.404966 1.463111 0.862101 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7073264 1.8817495 1.6755770 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 218.1373499278 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= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\gauche opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.012547 -0.001810 0.004016 Ang= -1.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723173. 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) = -231.689014466 A.U. after 12 cycles NFock= 12 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 0.000800251 -0.003311969 -0.001196109 2 1 -0.000035074 0.001702454 0.000300740 3 1 -0.000142036 0.000965081 0.000860050 4 6 0.000032618 -0.000458931 -0.000722920 5 1 0.000774265 -0.000574852 -0.000146404 6 6 0.000193011 -0.000120672 -0.000735817 7 1 0.000252407 0.000271613 0.000804533 8 1 -0.001649611 0.000148122 -0.000109784 9 6 -0.001108601 -0.002317039 -0.001513650 10 1 0.000354320 0.000416860 0.000509784 11 1 0.000323216 0.000001929 0.000843221 12 6 0.000475065 0.002208594 0.002418167 13 1 0.000564273 -0.000577300 -0.000773386 14 6 -0.000794023 0.000878206 0.002982963 15 1 0.000195833 0.000397375 -0.001506229 16 1 -0.000235915 0.000370529 -0.002015159 ------------------------------------------------------------------- Cartesian Forces: Max 0.003311969 RMS 0.001145856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006577280 RMS 0.001573612 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.99D-04 DEPred=-4.85D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-01 DXNew= 2.4000D+00 1.3535D+00 Trust test= 1.24D+00 RLast= 4.51D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00285 0.00386 0.01418 0.01598 Eigenvalues --- 0.02663 0.02681 0.02895 0.03014 0.03647 Eigenvalues --- 0.05032 0.05138 0.05510 0.09313 0.09996 Eigenvalues --- 0.12852 0.13204 0.13838 0.15994 0.16004 Eigenvalues --- 0.16013 0.16080 0.17106 0.20410 0.22082 Eigenvalues --- 0.22438 0.26456 0.28478 0.29425 0.35457 Eigenvalues --- 0.36974 0.37216 0.37230 0.37230 0.37236 Eigenvalues --- 0.37241 0.37289 0.37327 0.37944 0.46562 Eigenvalues --- 0.54037 0.68390 RFO step: Lambda=-4.97408563D-04 EMin= 1.61096279D-03 Quartic linear search produced a step of 0.49644. Iteration 1 RMS(Cart)= 0.05956685 RMS(Int)= 0.00131344 Iteration 2 RMS(Cart)= 0.00172348 RMS(Int)= 0.00002930 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00002928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.00092 -0.00100 0.00173 0.00073 2.02911 R2 2.02758 0.00019 -0.00045 0.00052 0.00007 2.02764 R3 2.48933 -0.00061 0.00153 -0.00071 0.00082 2.49015 R4 2.03013 0.00087 -0.00016 0.00079 0.00062 2.03076 R5 2.85388 0.00026 -0.00001 0.00125 0.00124 2.85512 R6 2.05380 -0.00086 0.00060 -0.00065 -0.00005 2.05375 R7 2.04692 0.00107 -0.00067 0.00149 0.00081 2.04774 R8 2.92015 -0.00065 -0.00458 -0.00100 -0.00559 2.91457 R9 2.05018 0.00072 -0.00149 0.00206 0.00058 2.05076 R10 2.05612 0.00016 -0.00033 0.00032 -0.00001 2.05610 R11 2.86860 -0.00292 0.00279 -0.00478 -0.00199 2.86661 R12 2.03531 0.00016 -0.00038 0.00018 -0.00021 2.03511 R13 2.48718 0.00029 0.00168 0.00076 0.00244 2.48962 R14 2.02698 0.00035 -0.00062 0.00079 0.00017 2.02716 R15 2.02349 0.00163 -0.00009 0.00197 0.00188 2.02537 A1 2.04365 -0.00181 0.00518 -0.00794 -0.00283 2.04082 A2 2.11940 0.00115 -0.00280 0.00508 0.00221 2.12161 A3 2.12013 0.00067 -0.00237 0.00293 0.00049 2.12061 A4 2.09097 -0.00046 0.00231 -0.00145 0.00076 2.09173 A5 2.16340 0.00123 -0.00025 0.00420 0.00385 2.16724 A6 2.02882 -0.00077 -0.00203 -0.00269 -0.00481 2.02401 A7 1.92296 0.00100 -0.00090 0.00005 -0.00087 1.92209 A8 1.89075 0.00236 -0.00054 0.00734 0.00682 1.89757 A9 1.97877 -0.00497 -0.00214 -0.00767 -0.00981 1.96896 A10 1.87384 -0.00107 0.00134 -0.00427 -0.00294 1.87090 A11 1.90944 0.00116 0.00002 0.00174 0.00173 1.91117 A12 1.88471 0.00170 0.00249 0.00304 0.00554 1.89025 A13 1.90102 0.00145 0.00160 -0.00070 0.00086 1.90188 A14 1.88579 0.00235 0.00092 0.00781 0.00874 1.89452 A15 2.04583 -0.00658 -0.00513 -0.01056 -0.01570 2.03013 A16 1.85980 -0.00107 0.00193 -0.00238 -0.00047 1.85933 A17 1.89774 0.00173 0.00152 0.00093 0.00240 1.90015 A18 1.86503 0.00250 -0.00024 0.00562 0.00542 1.87045 A19 1.97175 0.00322 0.00057 0.00684 0.00737 1.97912 A20 2.23759 -0.00421 -0.00417 -0.00544 -0.00964 2.22795 A21 2.07361 0.00099 0.00349 -0.00111 0.00235 2.07596 A22 2.10617 0.00117 -0.00214 0.00430 0.00216 2.10832 A23 2.13728 0.00069 -0.00386 0.00461 0.00073 2.13802 A24 2.03972 -0.00186 0.00599 -0.00885 -0.00287 2.03684 D1 -3.13948 0.00010 0.00028 0.02467 0.02497 -3.11451 D2 0.00446 -0.00038 0.00736 -0.00731 0.00004 0.00450 D3 0.00574 -0.00011 0.00383 -0.00112 0.00272 0.00846 D4 -3.13350 -0.00059 0.01091 -0.03311 -0.02221 3.12747 D5 2.02674 0.00086 -0.07919 0.02380 -0.05541 1.97133 D6 -0.01834 0.00019 -0.07998 0.02464 -0.05535 -0.07370 D7 -2.10996 -0.00045 -0.08139 0.02059 -0.06079 -2.17075 D8 -1.11258 0.00039 -0.07232 -0.00715 -0.07947 -1.19205 D9 3.12552 -0.00027 -0.07311 -0.00631 -0.07941 3.04611 D10 1.03391 -0.00091 -0.07452 -0.01036 -0.08485 0.94905 D11 0.81674 0.00044 0.03024 0.02494 0.05518 0.87191 D12 2.83043 0.00120 0.03383 0.02593 0.05978 2.89020 D13 -1.34611 0.00186 0.03072 0.03229 0.06298 -1.28313 D14 2.97066 -0.00090 0.02756 0.02088 0.04845 3.01911 D15 -1.29884 -0.00014 0.03116 0.02188 0.05305 -1.24579 D16 0.80781 0.00052 0.02804 0.02823 0.05625 0.86406 D17 -1.27832 -0.00059 0.03054 0.01843 0.04898 -1.22934 D18 0.73537 0.00017 0.03413 0.01942 0.05358 0.78895 D19 2.84202 0.00082 0.03102 0.02578 0.05678 2.89880 D20 3.07143 -0.00089 -0.02428 -0.04815 -0.07244 2.99899 D21 -0.09391 -0.00072 -0.03451 -0.03320 -0.06770 -0.16160 D22 0.90692 0.00065 -0.02386 -0.04000 -0.06388 0.84304 D23 -2.25841 0.00083 -0.03409 -0.02505 -0.05913 -2.31755 D24 -1.09425 -0.00024 -0.02673 -0.04057 -0.06731 -1.16156 D25 2.02360 -0.00006 -0.03695 -0.02562 -0.06257 1.96103 D26 -3.11265 -0.00039 0.01021 -0.01887 -0.00864 -3.12129 D27 0.02229 -0.00017 0.00591 -0.00795 -0.00203 0.02026 D28 0.00400 -0.00018 -0.00053 -0.00307 -0.00362 0.00038 D29 3.13894 0.00004 -0.00484 0.00784 0.00299 -3.14126 Item Value Threshold Converged? Maximum Force 0.006577 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.161789 0.001800 NO RMS Displacement 0.059331 0.001200 NO Predicted change in Energy=-3.326766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.911129 6.203396 0.687662 2 1 0 1.146115 6.694494 1.259098 3 1 0 2.734919 6.807030 0.358595 4 6 0 1.851906 4.914462 0.420165 5 1 0 2.645312 4.446005 -0.132905 6 6 0 0.731297 4.005391 0.867979 7 1 0 0.164654 3.658639 0.007857 8 1 0 0.051152 4.573088 1.491953 9 6 0 1.232771 2.792044 1.677342 10 1 0 1.898676 3.140912 2.459999 11 1 0 0.381752 2.333385 2.176578 12 6 0 1.931411 1.700244 0.889303 13 1 0 2.383616 0.946427 1.511438 14 6 0 2.015901 1.581195 -0.420033 15 1 0 2.525646 0.748285 -0.864061 16 1 0 1.587293 2.297527 -1.092249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073761 0.000000 3 H 1.072981 1.829718 0.000000 4 C 1.317731 2.090566 2.089334 0.000000 5 H 2.073832 3.039896 2.413305 1.074630 0.000000 6 C 2.501149 2.748877 3.481832 1.510865 2.204396 7 H 3.160396 3.427140 4.079418 2.143341 2.606419 8 H 2.600827 2.398651 3.671185 2.123201 3.063655 9 C 3.616208 3.925755 4.485048 2.543320 2.829815 10 H 3.538382 3.825762 4.307624 2.703441 2.997314 11 H 4.419598 4.521647 5.371774 3.450840 3.862716 12 C 4.507710 5.069119 5.196781 3.249247 3.015587 13 H 5.342058 5.885181 5.983238 4.149566 3.875487 14 C 4.754231 5.451774 5.332223 3.441438 2.947158 15 H 5.704710 6.462841 6.184422 4.411371 3.771213 16 H 4.304505 5.005676 4.874178 3.034100 2.579865 6 7 8 9 10 6 C 0.000000 7 H 1.086799 0.000000 8 H 1.083615 1.746895 0.000000 9 C 1.542321 2.163109 2.145393 0.000000 10 H 2.155139 3.047602 2.530136 1.085215 0.000000 11 H 2.151793 2.550839 2.365222 1.088043 1.741690 12 C 2.598928 2.780950 3.485942 1.516947 2.131591 13 H 3.535740 3.813219 4.312011 2.181346 2.439406 14 C 3.030827 2.815311 4.057999 2.545276 3.277354 15 H 4.102242 3.847686 5.128650 3.508163 4.143325 16 H 2.737156 2.255384 3.770412 2.835642 3.664250 11 12 13 14 15 11 H 0.000000 12 C 2.111725 0.000000 13 H 2.524584 1.076932 0.000000 14 C 3.158896 1.317450 2.066089 0.000000 15 H 4.044046 2.081738 2.387976 1.072726 0.000000 16 H 3.484228 2.098027 3.039538 1.071780 1.825577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.643727 0.371646 -0.255282 2 1 0 3.200252 -0.475888 0.098171 3 1 0 3.192623 1.127737 -0.782851 4 6 0 1.343017 0.469355 -0.068142 5 1 0 0.809217 1.317863 -0.455340 6 6 0 0.508676 -0.566035 0.649182 7 1 0 0.127148 -0.158344 1.581575 8 1 0 1.141865 -1.407970 0.903028 9 6 0 -0.666245 -1.083877 -0.205310 10 1 0 -0.291504 -1.373750 -1.181646 11 1 0 -1.058250 -1.987616 0.256670 12 6 0 -1.833608 -0.133007 -0.390348 13 1 0 -2.560931 -0.482514 -1.103529 14 6 0 -2.042540 1.013833 0.223476 15 1 0 -2.921772 1.593651 0.019754 16 1 0 -1.356812 1.415334 0.942703 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5024116 1.9301385 1.7074134 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 218.7910956397 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= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\gauche opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011009 -0.000986 0.002804 Ang= -1.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. 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) = -231.689419867 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 0.001066911 -0.003898078 0.000360473 2 1 -0.000335331 0.001481063 -0.000475821 3 1 -0.000424366 0.000969796 0.000044237 4 6 0.000886520 0.000340509 0.000992293 5 1 -0.000078983 0.000108222 -0.000835954 6 6 -0.000698688 0.001289013 -0.001093919 7 1 0.000299055 -0.000026249 0.000799730 8 1 -0.001154540 0.000322250 -0.000192501 9 6 -0.000815370 -0.002585491 -0.001262890 10 1 0.000399906 0.000331782 0.000087154 11 1 -0.000002139 0.000259226 0.000653767 12 6 0.001059910 0.001549364 0.000771168 13 1 0.000296213 -0.000652404 -0.000897815 14 6 -0.000323114 0.000664343 0.003535617 15 1 -0.000186446 0.000096328 -0.001171908 16 1 0.000010464 -0.000249672 -0.001313629 ------------------------------------------------------------------- Cartesian Forces: Max 0.003898078 RMS 0.001115030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002869107 RMS 0.000821786 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 Update second derivatives using D2CorX and points 9 10 DE= -4.05D-04 DEPred=-3.33D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 2.4000D+00 8.7436D-01 Trust test= 1.22D+00 RLast= 2.91D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00268 0.00398 0.01447 0.01684 Eigenvalues --- 0.02674 0.02695 0.02960 0.03450 0.03714 Eigenvalues --- 0.04812 0.05161 0.05468 0.09252 0.09894 Eigenvalues --- 0.12978 0.13361 0.13595 0.15994 0.15999 Eigenvalues --- 0.16011 0.16058 0.16723 0.19932 0.22097 Eigenvalues --- 0.22335 0.24094 0.28454 0.29116 0.32870 Eigenvalues --- 0.36948 0.37186 0.37224 0.37230 0.37231 Eigenvalues --- 0.37237 0.37274 0.37299 0.37754 0.38749 Eigenvalues --- 0.53974 0.68120 RFO step: Lambda=-2.68613384D-04 EMin= 1.62780237D-03 Quartic linear search produced a step of 0.30735. Iteration 1 RMS(Cart)= 0.03424349 RMS(Int)= 0.00064171 Iteration 2 RMS(Cart)= 0.00104306 RMS(Int)= 0.00003769 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00003769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02911 0.00066 0.00022 0.00144 0.00166 2.03077 R2 2.02764 0.00021 0.00002 0.00068 0.00070 2.02834 R3 2.49015 -0.00142 0.00025 -0.00242 -0.00216 2.48799 R4 2.03076 0.00032 0.00019 0.00019 0.00038 2.03114 R5 2.85512 0.00020 0.00038 -0.00038 0.00000 2.85512 R6 2.05375 -0.00078 -0.00002 -0.00122 -0.00124 2.05251 R7 2.04774 0.00078 0.00025 0.00150 0.00175 2.04948 R8 2.91457 0.00081 -0.00172 0.00287 0.00115 2.91572 R9 2.05076 0.00041 0.00018 0.00131 0.00149 2.05224 R10 2.05610 0.00019 0.00000 0.00047 0.00046 2.05657 R11 2.86661 -0.00110 -0.00061 -0.00182 -0.00243 2.86418 R12 2.03511 0.00006 -0.00006 0.00023 0.00016 2.03527 R13 2.48962 -0.00112 0.00075 -0.00135 -0.00060 2.48902 R14 2.02716 0.00032 0.00005 0.00086 0.00092 2.02808 R15 2.02537 0.00065 0.00058 0.00126 0.00184 2.02721 A1 2.04082 -0.00144 -0.00087 -0.00836 -0.00938 2.03144 A2 2.12161 0.00092 0.00068 0.00539 0.00593 2.12753 A3 2.12061 0.00054 0.00015 0.00354 0.00354 2.12415 A4 2.09173 -0.00038 0.00023 -0.00086 -0.00068 2.09105 A5 2.16724 0.00052 0.00118 0.00275 0.00387 2.17111 A6 2.02401 -0.00014 -0.00148 -0.00147 -0.00301 2.02100 A7 1.92209 0.00086 -0.00027 0.00378 0.00348 1.92556 A8 1.89757 0.00115 0.00210 0.00337 0.00550 1.90307 A9 1.96896 -0.00287 -0.00301 -0.00858 -0.01159 1.95737 A10 1.87090 -0.00065 -0.00090 -0.00250 -0.00342 1.86748 A11 1.91117 0.00045 0.00053 -0.00143 -0.00092 1.91025 A12 1.89025 0.00116 0.00170 0.00571 0.00744 1.89769 A13 1.90188 0.00025 0.00026 -0.00642 -0.00621 1.89568 A14 1.89452 0.00075 0.00268 0.00479 0.00750 1.90203 A15 2.03013 -0.00210 -0.00483 -0.00307 -0.00793 2.02220 A16 1.85933 -0.00034 -0.00014 -0.00184 -0.00198 1.85735 A17 1.90015 0.00040 0.00074 -0.00138 -0.00073 1.89942 A18 1.87045 0.00117 0.00167 0.00825 0.00994 1.88039 A19 1.97912 0.00202 0.00227 0.00629 0.00855 1.98767 A20 2.22795 -0.00171 -0.00296 -0.00230 -0.00527 2.22268 A21 2.07596 -0.00031 0.00072 -0.00414 -0.00343 2.07253 A22 2.10832 0.00076 0.00066 0.00417 0.00483 2.11315 A23 2.13802 0.00080 0.00023 0.00542 0.00564 2.14366 A24 2.03684 -0.00155 -0.00088 -0.00959 -0.01048 2.02637 D1 -3.11451 -0.00089 0.00767 -0.03698 -0.02930 3.13937 D2 0.00450 -0.00062 0.00001 -0.01379 -0.01378 -0.00929 D3 0.00846 0.00019 0.00084 0.00026 0.00110 0.00956 D4 3.12747 0.00046 -0.00683 0.02345 0.01662 -3.13910 D5 1.97133 0.00036 -0.01703 0.01399 -0.00304 1.96830 D6 -0.07370 -0.00002 -0.01701 0.01289 -0.00414 -0.07783 D7 -2.17075 -0.00044 -0.01869 0.00886 -0.00982 -2.18057 D8 -1.19205 0.00062 -0.02442 0.03636 0.01194 -1.18010 D9 3.04611 0.00024 -0.02441 0.03526 0.01084 3.05695 D10 0.94905 -0.00018 -0.02608 0.03124 0.00516 0.95422 D11 0.87191 0.00014 0.01696 0.01145 0.02842 0.90033 D12 2.89020 0.00027 0.01837 0.00841 0.02677 2.91697 D13 -1.28313 0.00095 0.01936 0.02084 0.04016 -1.24297 D14 3.01911 -0.00041 0.01489 0.00931 0.02423 3.04334 D15 -1.24579 -0.00028 0.01630 0.00627 0.02258 -1.22321 D16 0.86406 0.00040 0.01729 0.01869 0.03596 0.90003 D17 -1.22934 -0.00029 0.01505 0.00874 0.02382 -1.20552 D18 0.78895 -0.00015 0.01647 0.00570 0.02217 0.81112 D19 2.89880 0.00052 0.01745 0.01812 0.03556 2.93436 D20 2.99899 -0.00043 -0.02226 -0.03646 -0.05871 2.94028 D21 -0.16160 -0.00057 -0.02081 -0.04576 -0.06657 -0.22817 D22 0.84304 0.00045 -0.01963 -0.02447 -0.04410 0.79894 D23 -2.31755 0.00031 -0.01817 -0.03378 -0.05196 -2.36951 D24 -1.16156 0.00004 -0.02069 -0.02592 -0.04660 -1.20817 D25 1.96103 -0.00010 -0.01923 -0.03522 -0.05447 1.90656 D26 -3.12129 0.00017 -0.00266 0.00806 0.00540 -3.11589 D27 0.02026 -0.00005 -0.00063 0.00048 -0.00015 0.02011 D28 0.00038 0.00004 -0.00111 -0.00159 -0.00269 -0.00231 D29 -3.14126 -0.00017 0.00092 -0.00917 -0.00824 3.13369 Item Value Threshold Converged? Maximum Force 0.002869 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.127970 0.001800 NO RMS Displacement 0.034089 0.001200 NO Predicted change in Energy=-1.629243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.932100 6.184630 0.689197 2 1 0 1.165933 6.700613 1.238378 3 1 0 2.759919 6.778898 0.352092 4 6 0 1.855172 4.895823 0.431407 5 1 0 2.640068 4.413994 -0.122709 6 6 0 0.718607 4.003509 0.872670 7 1 0 0.152934 3.659407 0.011673 8 1 0 0.037258 4.577988 1.490703 9 6 0 1.214616 2.786608 1.681229 10 1 0 1.860209 3.140647 2.479516 11 1 0 0.362652 2.310628 2.162866 12 6 0 1.951635 1.723712 0.891118 13 1 0 2.451334 0.992647 1.504153 14 6 0 2.011329 1.599352 -0.418773 15 1 0 2.547483 0.788968 -0.874406 16 1 0 1.532302 2.285100 -1.090397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074640 0.000000 3 H 1.073350 1.825493 0.000000 4 C 1.316585 2.093686 2.090653 0.000000 5 H 2.072574 3.042081 2.415072 1.074833 0.000000 6 C 2.502701 2.758298 3.484356 1.510866 2.202564 7 H 3.162470 3.432186 4.079642 2.145347 2.602555 8 H 2.610390 2.417253 3.681484 2.127896 3.066694 9 C 3.611850 3.939279 4.482516 2.534000 2.816823 10 H 3.532172 3.833510 4.309557 2.697298 3.000195 11 H 4.432014 4.557620 5.384350 3.450912 3.851574 12 C 4.465528 5.050491 5.147696 3.206700 2.956247 13 H 5.281140 5.856941 5.907890 4.091573 3.793140 14 C 4.717907 5.429890 5.289832 3.407919 2.899168 15 H 5.651257 6.428069 6.117899 4.364710 3.703300 16 H 4.305011 5.005414 4.876683 3.039080 2.587615 6 7 8 9 10 6 C 0.000000 7 H 1.086144 0.000000 8 H 1.084540 1.744907 0.000000 9 C 1.542932 2.162490 2.152095 0.000000 10 H 2.151683 3.045348 2.523262 1.086000 0.000000 11 H 2.158044 2.547708 2.387175 1.088289 1.741228 12 C 2.591944 2.784899 3.488729 1.515658 2.130510 13 H 3.530779 3.823839 4.322339 2.186120 2.432008 14 C 3.019756 2.807622 4.051584 2.540539 3.286108 15 H 4.090273 3.841668 5.123635 3.506903 4.153496 16 H 2.732885 2.237394 3.762256 2.834492 3.685615 11 12 13 14 15 11 H 0.000000 12 C 2.118179 0.000000 13 H 2.556085 1.077018 0.000000 14 C 3.144664 1.317134 2.063817 0.000000 15 H 4.039054 2.084671 2.389199 1.073212 0.000000 16 H 3.457232 2.101760 3.040846 1.072752 1.820894 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.625003 0.385735 -0.261126 2 1 0 3.204252 -0.447175 0.093250 3 1 0 3.164816 1.158079 -0.775097 4 6 0 1.325382 0.462929 -0.065110 5 1 0 0.779176 1.312630 -0.432443 6 6 0 0.506605 -0.585165 0.651703 7 1 0 0.125950 -0.190465 1.589264 8 1 0 1.145748 -1.426067 0.897889 9 6 0 -0.670176 -1.092239 -0.207775 10 1 0 -0.286736 -1.390629 -1.179028 11 1 0 -1.081427 -1.990030 0.249628 12 6 0 -1.809922 -0.114087 -0.411293 13 1 0 -2.515609 -0.417683 -1.166146 14 6 0 -2.024398 1.009911 0.240988 15 1 0 -2.882545 1.618452 0.028753 16 1 0 -1.368593 1.370391 1.009605 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3861506 1.9568632 1.7294599 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 219.1612090814 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= 9.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\gauche opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006954 0.000230 0.000119 Ang= -0.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. 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) = -231.689578222 A.U. after 10 cycles NFock= 10 Conv=0.85D-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 -0.000393232 -0.000613879 -0.000610716 2 1 0.000192492 0.000196730 0.000326955 3 1 0.000162020 0.000095730 0.000409275 4 6 -0.000005465 0.000001374 -0.000861853 5 1 0.000121621 0.000141950 0.000152917 6 6 -0.000678696 0.000992616 -0.000143208 7 1 0.000472638 0.000164018 0.000103725 8 1 -0.000220964 -0.000136409 0.000003246 9 6 -0.000112855 -0.000777423 0.000498874 10 1 0.000143020 -0.000061017 -0.000229312 11 1 0.000032758 0.000065023 -0.000089914 12 6 0.000295610 -0.000010850 0.000254860 13 1 0.000194962 -0.000119073 -0.000487647 14 6 -0.000425520 0.000129364 0.001067800 15 1 -0.000014082 0.000000800 -0.000219683 16 1 0.000235693 -0.000068956 -0.000175319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067800 RMS 0.000375338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001101291 RMS 0.000251406 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 9 10 11 DE= -1.58D-04 DEPred=-1.63D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 2.4000D+00 5.0488D-01 Trust test= 9.72D-01 RLast= 1.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00201 0.00248 0.00407 0.01433 0.01680 Eigenvalues --- 0.02657 0.02745 0.02973 0.03435 0.03955 Eigenvalues --- 0.04732 0.05168 0.05479 0.09157 0.09820 Eigenvalues --- 0.12959 0.13353 0.13536 0.15042 0.15997 Eigenvalues --- 0.16007 0.16016 0.16104 0.19310 0.21972 Eigenvalues --- 0.22132 0.24128 0.28175 0.28721 0.33527 Eigenvalues --- 0.36988 0.37065 0.37220 0.37230 0.37232 Eigenvalues --- 0.37237 0.37262 0.37296 0.37564 0.39500 Eigenvalues --- 0.54038 0.67728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.29526857D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99700 0.00300 Iteration 1 RMS(Cart)= 0.02349141 RMS(Int)= 0.00028178 Iteration 2 RMS(Cart)= 0.00047449 RMS(Int)= 0.00001083 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03077 0.00012 0.00000 0.00044 0.00043 2.03120 R2 2.02834 0.00005 0.00000 0.00020 0.00020 2.02854 R3 2.48799 -0.00029 0.00001 -0.00025 -0.00025 2.48774 R4 2.03114 -0.00005 0.00000 -0.00012 -0.00012 2.03102 R5 2.85512 0.00012 0.00000 0.00058 0.00058 2.85570 R6 2.05251 -0.00038 0.00000 -0.00138 -0.00138 2.05114 R7 2.04948 0.00007 -0.00001 0.00008 0.00008 2.04956 R8 2.91572 0.00110 0.00000 0.00385 0.00384 2.91956 R9 2.05224 -0.00010 0.00000 -0.00031 -0.00032 2.05193 R10 2.05657 -0.00009 0.00000 -0.00049 -0.00049 2.05608 R11 2.86418 -0.00004 0.00001 -0.00030 -0.00029 2.86389 R12 2.03527 -0.00011 0.00000 -0.00034 -0.00035 2.03492 R13 2.48902 -0.00068 0.00000 -0.00074 -0.00074 2.48828 R14 2.02808 0.00009 0.00000 0.00030 0.00030 2.02837 R15 2.02721 -0.00004 -0.00001 0.00041 0.00040 2.02761 A1 2.03144 -0.00028 0.00003 -0.00248 -0.00249 2.02895 A2 2.12753 0.00020 -0.00002 0.00175 0.00169 2.12923 A3 2.12415 0.00009 -0.00001 0.00089 0.00084 2.12499 A4 2.09105 -0.00006 0.00000 -0.00044 -0.00047 2.09058 A5 2.17111 -0.00023 -0.00001 -0.00119 -0.00123 2.16988 A6 2.02100 0.00029 0.00001 0.00154 0.00151 2.02252 A7 1.92556 -0.00022 -0.00001 -0.00196 -0.00198 1.92359 A8 1.90307 0.00026 -0.00002 0.00346 0.00345 1.90652 A9 1.95737 -0.00012 0.00003 -0.00322 -0.00319 1.95419 A10 1.86748 0.00001 0.00001 0.00046 0.00047 1.86795 A11 1.91025 0.00019 0.00000 0.00061 0.00060 1.91085 A12 1.89769 -0.00011 -0.00002 0.00088 0.00086 1.89855 A13 1.89568 -0.00001 0.00002 -0.00105 -0.00104 1.89464 A14 1.90203 -0.00003 -0.00002 0.00134 0.00132 1.90334 A15 2.02220 0.00009 0.00002 -0.00245 -0.00243 2.01977 A16 1.85735 0.00009 0.00001 0.00135 0.00136 1.85870 A17 1.89942 -0.00015 0.00000 -0.00156 -0.00157 1.89785 A18 1.88039 0.00001 -0.00003 0.00272 0.00269 1.88308 A19 1.98767 0.00075 -0.00003 0.00615 0.00613 1.99380 A20 2.22268 -0.00044 0.00002 -0.00410 -0.00409 2.21859 A21 2.07253 -0.00031 0.00001 -0.00208 -0.00207 2.07047 A22 2.11315 0.00010 -0.00001 0.00118 0.00116 2.11431 A23 2.14366 0.00021 -0.00002 0.00154 0.00152 2.14518 A24 2.02637 -0.00031 0.00003 -0.00270 -0.00267 2.02370 D1 3.13937 0.00042 0.00009 0.01408 0.01416 -3.12966 D2 -0.00929 0.00015 0.00004 -0.00153 -0.00148 -0.01077 D3 0.00956 -0.00022 0.00000 -0.00281 -0.00282 0.00674 D4 -3.13910 -0.00049 -0.00005 -0.01841 -0.01846 3.12563 D5 1.96830 0.00024 0.00001 0.05256 0.05257 2.02087 D6 -0.07783 0.00020 0.00001 0.05109 0.05110 -0.02673 D7 -2.18057 0.00024 0.00003 0.04970 0.04973 -2.13084 D8 -1.18010 -0.00002 -0.00004 0.03752 0.03747 -1.14263 D9 3.05695 -0.00006 -0.00003 0.03604 0.03600 3.09296 D10 0.95422 -0.00001 -0.00002 0.03465 0.03464 0.98885 D11 0.90033 0.00004 -0.00009 -0.00297 -0.00305 0.89728 D12 2.91697 0.00012 -0.00008 -0.00122 -0.00130 2.91568 D13 -1.24297 0.00018 -0.00012 0.00168 0.00156 -1.24142 D14 3.04334 -0.00019 -0.00007 -0.00724 -0.00731 3.03603 D15 -1.22321 -0.00011 -0.00007 -0.00549 -0.00556 -1.22876 D16 0.90003 -0.00005 -0.00011 -0.00259 -0.00270 0.89733 D17 -1.20552 -0.00014 -0.00007 -0.00585 -0.00592 -1.21144 D18 0.81112 -0.00005 -0.00007 -0.00410 -0.00417 0.80695 D19 2.93436 0.00000 -0.00011 -0.00121 -0.00131 2.93304 D20 2.94028 -0.00005 0.00018 -0.00349 -0.00331 2.93697 D21 -0.22817 -0.00007 0.00020 -0.00479 -0.00459 -0.23276 D22 0.79894 0.00002 0.00013 0.00090 0.00103 0.79997 D23 -2.36951 0.00000 0.00016 -0.00040 -0.00025 -2.36976 D24 -1.20817 -0.00001 0.00014 -0.00132 -0.00118 -1.20934 D25 1.90656 -0.00004 0.00016 -0.00261 -0.00245 1.90411 D26 -3.11589 0.00001 -0.00002 0.00105 0.00104 -3.11485 D27 0.02011 0.00014 0.00000 0.00549 0.00549 0.02560 D28 -0.00231 0.00000 0.00001 -0.00019 -0.00018 -0.00249 D29 3.13369 0.00013 0.00002 0.00425 0.00428 3.13796 Item Value Threshold Converged? Maximum Force 0.001101 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.088573 0.001800 NO RMS Displacement 0.023554 0.001200 NO Predicted change in Energy=-3.505799D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.939753 6.174040 0.702128 2 1 0 1.194219 6.683440 1.285249 3 1 0 2.772378 6.766683 0.373771 4 6 0 1.842624 4.893997 0.410397 5 1 0 2.614630 4.417792 -0.166115 6 6 0 0.708308 4.001616 0.858307 7 1 0 0.148934 3.646120 -0.001257 8 1 0 0.020792 4.576873 1.468814 9 6 0 1.212585 2.794439 1.680102 10 1 0 1.857982 3.161282 2.472518 11 1 0 0.364833 2.317796 2.167889 12 6 0 1.957816 1.731512 0.898072 13 1 0 2.467666 1.007722 1.511060 14 6 0 2.011729 1.599515 -0.410927 15 1 0 2.552439 0.791380 -0.865539 16 1 0 1.526864 2.278317 -1.085750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074867 0.000000 3 H 1.073455 1.824365 0.000000 4 C 1.316454 2.094732 2.091108 0.000000 5 H 2.072128 3.042563 2.415295 1.074770 0.000000 6 C 2.502055 2.758726 3.484359 1.511172 2.203794 7 H 3.176817 3.460207 4.094022 2.143652 2.588882 8 H 2.611736 2.418316 3.683152 2.130701 3.070227 9 C 3.592619 3.909038 4.462978 2.533228 2.830110 10 H 3.495380 3.775684 4.270805 2.693488 3.018893 11 H 4.415818 4.530539 5.367283 3.451008 3.862531 12 C 4.446884 5.025394 5.127509 3.201938 2.963107 13 H 5.255845 5.821206 5.878087 4.087208 3.803037 14 C 4.708541 5.421405 5.281473 3.399527 2.892422 15 H 5.639681 6.417712 6.106431 4.354689 3.693768 16 H 4.306234 5.013721 4.881284 3.029843 2.570276 6 7 8 9 10 6 C 0.000000 7 H 1.085415 0.000000 8 H 1.084582 1.744658 0.000000 9 C 1.544966 2.164182 2.154550 0.000000 10 H 2.152578 3.045567 2.527171 1.085833 0.000000 11 H 2.160609 2.552695 2.389666 1.088030 1.741770 12 C 2.591568 2.783266 3.489111 1.515505 2.129106 13 H 3.533388 3.824234 4.327565 2.190014 2.435967 14 C 3.013295 2.797575 4.044987 2.537495 3.282836 15 H 4.083881 3.830582 5.117461 3.505388 4.152268 16 H 2.723812 2.223893 3.751988 2.831094 3.681105 11 12 13 14 15 11 H 0.000000 12 C 2.119849 0.000000 13 H 2.563128 1.076835 0.000000 14 C 3.143006 1.316741 2.062070 0.000000 15 H 4.039462 2.085126 2.387931 1.073370 0.000000 16 H 3.455147 2.102442 3.040221 1.072964 1.819692 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.614520 0.381199 -0.275233 2 1 0 3.189654 -0.469367 0.042726 3 1 0 3.152348 1.149770 -0.797100 4 6 0 1.321931 0.475084 -0.044034 5 1 0 0.779373 1.336871 -0.387667 6 6 0 0.504522 -0.579039 0.666114 7 1 0 0.111762 -0.184416 1.597853 8 1 0 1.145062 -1.416386 0.920822 9 6 0 -0.661234 -1.092518 -0.208112 10 1 0 -0.264915 -1.383680 -1.176197 11 1 0 -1.071943 -1.994191 0.241458 12 6 0 -1.801832 -0.117843 -0.422121 13 1 0 -2.500164 -0.415432 -1.185892 14 6 0 -2.025037 1.000815 0.235597 15 1 0 -2.881691 1.610358 0.019441 16 1 0 -1.376708 1.360286 1.011291 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3588739 1.9649000 1.7398395 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 219.2941445640 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= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\gauche opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000337 0.000569 -0.000945 Ang= 0.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. 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) = -231.689606594 A.U. after 10 cycles NFock= 10 Conv=0.68D-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 0.000219441 -0.000199094 0.000375338 2 1 -0.000094543 -0.000003126 -0.000201837 3 1 -0.000075013 0.000056416 -0.000163196 4 6 0.000026314 0.000065293 0.000406703 5 1 -0.000169754 0.000141306 -0.000124033 6 6 -0.000125037 0.000464783 -0.000292828 7 1 -0.000039472 -0.000119539 0.000033931 8 1 0.000148578 -0.000028185 0.000052713 9 6 0.000346620 -0.000114964 0.000256363 10 1 -0.000054051 0.000105946 -0.000023671 11 1 -0.000054310 -0.000030481 -0.000153179 12 6 -0.000267940 -0.000111256 -0.000216422 13 1 -0.000023904 0.000065809 0.000025010 14 6 0.000104369 -0.000005941 -0.000053227 15 1 0.000011134 -0.000009679 -0.000015033 16 1 0.000047568 -0.000277287 0.000093368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464783 RMS 0.000170057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860957 RMS 0.000195475 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 9 10 11 12 DE= -2.84D-05 DEPred=-3.51D-05 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.4000D+00 3.3806D-01 Trust test= 8.09D-01 RLast= 1.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00190 0.00208 0.00389 0.01461 0.01678 Eigenvalues --- 0.02649 0.02766 0.02977 0.03663 0.04386 Eigenvalues --- 0.04933 0.05213 0.05487 0.09164 0.09773 Eigenvalues --- 0.12754 0.13248 0.13552 0.15869 0.15996 Eigenvalues --- 0.16013 0.16082 0.16208 0.20806 0.21839 Eigenvalues --- 0.22202 0.24982 0.28052 0.28833 0.34404 Eigenvalues --- 0.36985 0.37101 0.37220 0.37230 0.37234 Eigenvalues --- 0.37237 0.37259 0.37299 0.37666 0.40901 Eigenvalues --- 0.54091 0.67575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-5.34418393D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84021 0.19101 -0.03123 Iteration 1 RMS(Cart)= 0.01001100 RMS(Int)= 0.00004253 Iteration 2 RMS(Cart)= 0.00005528 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03120 -0.00005 -0.00002 0.00011 0.00009 2.03130 R2 2.02854 0.00002 -0.00001 0.00013 0.00012 2.02865 R3 2.48774 -0.00014 -0.00003 -0.00035 -0.00037 2.48736 R4 2.03102 -0.00012 0.00003 -0.00001 0.00002 2.03104 R5 2.85570 -0.00012 -0.00009 -0.00083 -0.00093 2.85478 R6 2.05114 0.00003 0.00018 -0.00014 0.00004 2.05118 R7 2.04956 -0.00008 0.00004 0.00003 0.00007 2.04964 R8 2.91956 0.00028 -0.00058 0.00161 0.00103 2.92059 R9 2.05193 -0.00001 0.00010 0.00009 0.00019 2.05212 R10 2.05608 -0.00001 0.00009 0.00002 0.00011 2.05619 R11 2.86389 0.00026 -0.00003 -0.00054 -0.00057 2.86332 R12 2.03492 -0.00004 0.00006 -0.00001 0.00005 2.03497 R13 2.48828 0.00001 0.00010 -0.00030 -0.00020 2.48808 R14 2.02837 0.00002 -0.00002 0.00015 0.00013 2.02851 R15 2.02761 -0.00026 -0.00001 -0.00012 -0.00012 2.02749 A1 2.02895 0.00002 0.00011 -0.00112 -0.00101 2.02794 A2 2.12923 -0.00005 -0.00009 0.00049 0.00041 2.12964 A3 2.12499 0.00003 -0.00002 0.00063 0.00061 2.12560 A4 2.09058 -0.00003 0.00005 -0.00021 -0.00015 2.09043 A5 2.16988 -0.00003 0.00032 0.00016 0.00048 2.17036 A6 2.02252 0.00006 -0.00034 0.00006 -0.00027 2.02224 A7 1.92359 0.00009 0.00042 0.00064 0.00106 1.92465 A8 1.90652 -0.00015 -0.00038 0.00054 0.00016 1.90668 A9 1.95419 0.00022 0.00015 -0.00053 -0.00038 1.95381 A10 1.86795 0.00008 -0.00018 0.00025 0.00007 1.86802 A11 1.91085 -0.00011 -0.00012 0.00031 0.00019 1.91104 A12 1.89855 -0.00013 0.00009 -0.00121 -0.00112 1.89744 A13 1.89464 -0.00037 -0.00003 -0.00081 -0.00084 1.89379 A14 1.90334 -0.00023 0.00002 -0.00069 -0.00067 1.90267 A15 2.01977 0.00086 0.00014 0.00169 0.00183 2.02160 A16 1.85870 0.00017 -0.00028 0.00009 -0.00018 1.85852 A17 1.89785 -0.00011 0.00023 0.00024 0.00046 1.89831 A18 1.88308 -0.00036 -0.00012 -0.00062 -0.00074 1.88234 A19 1.99380 -0.00041 -0.00071 -0.00053 -0.00124 1.99256 A20 2.21859 0.00070 0.00049 0.00147 0.00196 2.22055 A21 2.07047 -0.00029 0.00022 -0.00092 -0.00070 2.06977 A22 2.11431 -0.00005 -0.00003 0.00036 0.00032 2.11463 A23 2.14518 0.00012 -0.00007 0.00119 0.00112 2.14630 A24 2.02370 -0.00007 0.00010 -0.00155 -0.00145 2.02225 D1 -3.12966 -0.00025 -0.00318 -0.00198 -0.00516 -3.13482 D2 -0.01077 -0.00012 -0.00019 -0.00171 -0.00190 -0.01268 D3 0.00674 0.00010 0.00048 -0.00010 0.00039 0.00713 D4 3.12563 0.00022 0.00347 0.00017 0.00364 3.12927 D5 2.02087 -0.00003 -0.00849 0.01712 0.00863 2.02950 D6 -0.02673 -0.00010 -0.00829 0.01612 0.00782 -0.01891 D7 -2.13084 0.00003 -0.00825 0.01761 0.00936 -2.12148 D8 -1.14263 0.00008 -0.00561 0.01738 0.01177 -1.13086 D9 3.09296 0.00002 -0.00541 0.01638 0.01096 3.10392 D10 0.98885 0.00015 -0.00537 0.01787 0.01250 1.00135 D11 0.89728 -0.00004 0.00138 -0.00235 -0.00097 0.89631 D12 2.91568 -0.00017 0.00104 -0.00305 -0.00200 2.91367 D13 -1.24142 -0.00021 0.00100 -0.00321 -0.00221 -1.24362 D14 3.03603 0.00014 0.00192 -0.00166 0.00026 3.03629 D15 -1.22876 0.00001 0.00159 -0.00237 -0.00077 -1.22954 D16 0.89733 -0.00003 0.00155 -0.00253 -0.00098 0.89635 D17 -1.21144 0.00010 0.00169 -0.00188 -0.00018 -1.21163 D18 0.80695 -0.00003 0.00136 -0.00258 -0.00122 0.80573 D19 2.93304 -0.00007 0.00132 -0.00274 -0.00142 2.93162 D20 2.93697 -0.00005 -0.00130 -0.01195 -0.01325 2.92372 D21 -0.23276 -0.00005 -0.00135 -0.01101 -0.01235 -0.24511 D22 0.79997 -0.00008 -0.00154 -0.01226 -0.01380 0.78617 D23 -2.36976 -0.00009 -0.00158 -0.01132 -0.01290 -2.38266 D24 -1.20934 -0.00003 -0.00127 -0.01217 -0.01343 -1.22278 D25 1.90411 -0.00004 -0.00131 -0.01123 -0.01254 1.89158 D26 -3.11485 0.00000 0.00000 -0.00099 -0.00099 -3.11585 D27 0.02560 -0.00010 -0.00088 -0.00166 -0.00254 0.02306 D28 -0.00249 -0.00001 -0.00006 -0.00001 -0.00007 -0.00255 D29 3.13796 -0.00011 -0.00094 -0.00068 -0.00162 3.13635 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.041002 0.001800 NO RMS Displacement 0.010016 0.001200 NO Predicted change in Energy=-7.926144D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.942240 6.175644 0.711333 2 1 0 1.198222 6.682514 1.298670 3 1 0 2.773088 6.770869 0.382945 4 6 0 1.842498 4.898187 0.410192 5 1 0 2.610982 4.426082 -0.174361 6 6 0 0.708615 4.003843 0.853609 7 1 0 0.151426 3.648102 -0.007296 8 1 0 0.018873 4.576945 1.463701 9 6 0 1.213007 2.796614 1.676283 10 1 0 1.856012 3.164942 2.470092 11 1 0 0.364507 2.319598 2.162530 12 6 0 1.960297 1.733078 0.897636 13 1 0 2.479384 1.018614 1.513848 14 6 0 2.008141 1.589416 -0.410263 15 1 0 2.552713 0.781456 -0.860725 16 1 0 1.513548 2.256619 -1.089475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074916 0.000000 3 H 1.073518 1.823886 0.000000 4 C 1.316256 2.094828 2.091334 0.000000 5 H 2.071868 3.042564 2.415552 1.074780 0.000000 6 C 2.501757 2.759179 3.484251 1.510682 2.203181 7 H 3.179923 3.465398 4.095983 2.144000 2.585069 8 H 2.611749 2.418991 3.683346 2.130419 3.070022 9 C 3.588976 3.904231 4.461084 2.532953 2.834498 10 H 3.487835 3.765399 4.266136 2.692120 3.025489 11 H 4.411837 4.525082 5.364886 3.450256 3.865874 12 C 4.446507 5.023793 5.128827 3.204589 2.970663 13 H 5.246666 5.810975 5.869722 4.083475 3.805023 14 C 4.721844 5.432869 5.297337 3.412997 2.909595 15 H 5.651664 6.428073 6.121140 4.366591 3.709150 16 H 4.334217 5.038969 4.912526 3.055338 2.597761 6 7 8 9 10 6 C 0.000000 7 H 1.085435 0.000000 8 H 1.084621 1.744749 0.000000 9 C 1.545511 2.164814 2.154234 0.000000 10 H 2.152508 3.045736 2.526194 1.085935 0.000000 11 H 2.160640 2.553129 2.388188 1.088087 1.741778 12 C 2.593264 2.785360 3.489575 1.515204 2.129256 13 H 3.533147 3.827201 4.326470 2.188922 2.430991 14 C 3.019205 2.801421 4.048982 2.538354 3.286620 15 H 4.089428 3.835646 5.121430 3.506007 4.154606 16 H 2.734280 2.227715 3.759877 2.833961 3.689560 11 12 13 14 15 11 H 0.000000 12 C 2.119082 0.000000 13 H 2.566330 1.076860 0.000000 14 C 3.139102 1.316635 2.061574 0.000000 15 H 4.036607 2.085276 2.387513 1.073441 0.000000 16 H 3.449608 2.102924 3.040196 1.072899 1.818873 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.616165 0.380048 -0.277988 2 1 0 3.190237 -0.472111 0.037783 3 1 0 3.155910 1.148725 -0.797846 4 6 0 1.325019 0.478129 -0.041662 5 1 0 0.784908 1.343826 -0.379303 6 6 0 0.506315 -0.573440 0.669736 7 1 0 0.110817 -0.176861 1.599508 8 1 0 1.146048 -1.410364 0.928004 9 6 0 -0.656962 -1.090427 -0.206685 10 1 0 -0.256810 -1.383616 -1.172694 11 1 0 -1.067017 -1.991841 0.244139 12 6 0 -1.799637 -0.119979 -0.426613 13 1 0 -2.486928 -0.416403 -1.200816 14 6 0 -2.037520 0.993455 0.234601 15 1 0 -2.894735 1.599733 0.011253 16 1 0 -1.402707 1.352199 1.021638 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3776406 1.9577146 1.7372699 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 219.2095458907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\gauche opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000541 0.000532 -0.000986 Ang= 0.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. 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) = -231.689614428 A.U. after 9 cycles NFock= 9 Conv=0.84D-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 0.000016947 0.000284708 0.000156249 2 1 -0.000037775 -0.000127205 -0.000052153 3 1 0.000016720 -0.000086231 -0.000050445 4 6 0.000038709 -0.000120368 -0.000090580 5 1 -0.000054538 0.000041595 -0.000006557 6 6 -0.000188573 0.000134825 0.000032716 7 1 0.000059771 -0.000043203 -0.000001725 8 1 0.000144149 -0.000016729 0.000014632 9 6 -0.000011579 0.000064194 0.000363612 10 1 -0.000071992 0.000014678 -0.000149231 11 1 -0.000056007 0.000002298 -0.000102589 12 6 0.000156049 -0.000124569 -0.000084816 13 1 -0.000018974 0.000019018 -0.000013003 14 6 -0.000022220 -0.000006934 -0.000287516 15 1 -0.000007706 -0.000036241 0.000106722 16 1 0.000037018 0.000000163 0.000164681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363612 RMS 0.000111526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233926 RMS 0.000064604 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 9 10 11 12 13 DE= -7.83D-06 DEPred=-7.93D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 2.4000D+00 1.2554D-01 Trust test= 9.88D-01 RLast= 4.18D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00149 0.00218 0.00475 0.01462 0.01682 Eigenvalues --- 0.02643 0.02827 0.03009 0.03649 0.04235 Eigenvalues --- 0.04954 0.05296 0.05460 0.09103 0.09720 Eigenvalues --- 0.12987 0.13527 0.15069 0.15855 0.15995 Eigenvalues --- 0.16025 0.16086 0.16188 0.20837 0.22079 Eigenvalues --- 0.22278 0.24733 0.28020 0.28933 0.33080 Eigenvalues --- 0.36984 0.37177 0.37221 0.37229 0.37236 Eigenvalues --- 0.37237 0.37297 0.37363 0.37660 0.38471 Eigenvalues --- 0.54172 0.67815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-6.73886147D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02239 -0.01789 -0.01411 0.00960 Iteration 1 RMS(Cart)= 0.00619834 RMS(Int)= 0.00002330 Iteration 2 RMS(Cart)= 0.00003255 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03130 -0.00006 -0.00001 -0.00016 -0.00018 2.03112 R2 2.02865 -0.00002 0.00000 -0.00004 -0.00004 2.02861 R3 2.48736 0.00008 0.00001 0.00016 0.00017 2.48753 R4 2.03104 -0.00005 0.00000 -0.00019 -0.00019 2.03085 R5 2.85478 -0.00001 -0.00002 0.00000 -0.00002 2.85476 R6 2.05118 -0.00002 0.00001 -0.00010 -0.00009 2.05109 R7 2.04964 -0.00009 -0.00001 -0.00028 -0.00030 2.04934 R8 2.92059 0.00005 0.00003 0.00038 0.00041 2.92100 R9 2.05212 -0.00015 -0.00001 -0.00039 -0.00041 2.05171 R10 2.05619 0.00000 0.00000 -0.00009 -0.00009 2.05610 R11 2.86332 0.00023 0.00001 0.00084 0.00085 2.86417 R12 2.03497 -0.00003 0.00000 -0.00011 -0.00011 2.03486 R13 2.48808 0.00002 0.00000 0.00010 0.00009 2.48817 R14 2.02851 -0.00002 0.00000 -0.00003 -0.00004 2.02847 R15 2.02749 -0.00012 -0.00002 -0.00035 -0.00037 2.02712 A1 2.02794 0.00015 0.00006 0.00086 0.00091 2.02886 A2 2.12964 -0.00010 -0.00004 -0.00063 -0.00067 2.12897 A3 2.12560 -0.00005 -0.00002 -0.00023 -0.00025 2.12536 A4 2.09043 0.00003 0.00000 0.00011 0.00011 2.09054 A5 2.17036 -0.00009 -0.00003 -0.00047 -0.00050 2.16986 A6 2.02224 0.00005 0.00003 0.00037 0.00040 2.02264 A7 1.92465 -0.00004 -0.00002 0.00007 0.00005 1.92471 A8 1.90668 -0.00005 -0.00003 -0.00044 -0.00047 1.90621 A9 1.95381 0.00013 0.00009 0.00031 0.00040 1.95420 A10 1.86802 0.00007 0.00004 0.00107 0.00111 1.86913 A11 1.91104 -0.00005 0.00002 -0.00022 -0.00021 1.91083 A12 1.89744 -0.00006 -0.00009 -0.00077 -0.00086 1.89658 A13 1.89379 -0.00007 0.00004 -0.00064 -0.00061 1.89319 A14 1.90267 -0.00009 -0.00008 -0.00083 -0.00091 1.90176 A15 2.02160 0.00012 0.00011 0.00033 0.00044 2.02204 A16 1.85852 0.00007 0.00002 0.00105 0.00107 1.85959 A17 1.89831 -0.00002 0.00001 0.00028 0.00029 1.89860 A18 1.88234 -0.00002 -0.00010 -0.00010 -0.00020 1.88214 A19 1.99256 -0.00003 -0.00008 -0.00009 -0.00017 1.99239 A20 2.22055 0.00005 0.00008 0.00023 0.00031 2.22086 A21 2.06977 -0.00002 0.00001 -0.00016 -0.00015 2.06962 A22 2.11463 -0.00007 -0.00003 -0.00042 -0.00045 2.11418 A23 2.14630 -0.00008 -0.00002 -0.00038 -0.00040 2.14589 A24 2.02225 0.00015 0.00006 0.00080 0.00086 2.02311 D1 -3.13482 -0.00003 0.00023 -0.00189 -0.00166 -3.13648 D2 -0.01268 -0.00002 0.00008 -0.00122 -0.00114 -0.01381 D3 0.00713 0.00001 -0.00001 0.00013 0.00011 0.00724 D4 3.12927 0.00002 -0.00016 0.00080 0.00064 3.12991 D5 2.02950 0.00002 0.00046 0.00984 0.01030 2.03980 D6 -0.01891 -0.00001 0.00045 0.00876 0.00920 -0.00970 D7 -2.12148 0.00002 0.00053 0.00982 0.01035 -2.11113 D8 -1.13086 0.00003 0.00032 0.01049 0.01080 -1.12006 D9 3.10392 0.00000 0.00030 0.00940 0.00971 3.11363 D10 1.00135 0.00003 0.00039 0.01046 0.01085 1.01220 D11 0.89631 0.00001 -0.00031 0.00426 0.00395 0.90027 D12 2.91367 0.00001 -0.00031 0.00471 0.00441 2.91808 D13 -1.24362 0.00000 -0.00043 0.00416 0.00374 -1.23989 D14 3.03629 0.00001 -0.00026 0.00440 0.00414 3.04043 D15 -1.22954 0.00001 -0.00026 0.00486 0.00460 -1.22494 D16 0.89635 0.00000 -0.00038 0.00431 0.00393 0.90028 D17 -1.21163 0.00003 -0.00026 0.00513 0.00487 -1.20676 D18 0.80573 0.00003 -0.00026 0.00558 0.00532 0.81105 D19 2.93162 0.00002 -0.00038 0.00503 0.00465 2.93627 D20 2.92372 0.00002 0.00025 0.00109 0.00134 2.92506 D21 -0.24511 0.00000 0.00034 0.00017 0.00051 -0.24460 D22 0.78617 0.00004 0.00012 0.00148 0.00160 0.78777 D23 -2.38266 0.00002 0.00021 0.00056 0.00077 -2.38189 D24 -1.22278 -0.00002 0.00014 0.00015 0.00030 -1.22248 D25 1.89158 -0.00004 0.00023 -0.00077 -0.00054 1.89104 D26 -3.11585 0.00004 -0.00007 0.00106 0.00099 -3.11485 D27 0.02306 0.00003 -0.00003 0.00071 0.00068 0.02374 D28 -0.00255 0.00002 0.00002 0.00010 0.00013 -0.00243 D29 3.13635 0.00001 0.00006 -0.00025 -0.00019 3.13616 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.027284 0.001800 NO RMS Displacement 0.006202 0.001200 NO Predicted change in Energy=-1.483942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.945051 6.172949 0.714121 2 1 0 1.206440 6.677626 1.309938 3 1 0 2.774698 6.767906 0.382299 4 6 0 1.839214 4.897699 0.405411 5 1 0 2.601204 4.427360 -0.188799 6 6 0 0.706109 4.004227 0.852524 7 1 0 0.146988 3.647368 -0.006605 8 1 0 0.018771 4.578388 1.464050 9 6 0 1.211506 2.797728 1.676056 10 1 0 1.852769 3.167712 2.470211 11 1 0 0.362559 2.319846 2.160562 12 6 0 1.961443 1.734470 0.898698 13 1 0 2.479606 1.020437 1.516086 14 6 0 2.011752 1.590116 -0.409082 15 1 0 2.557403 0.781855 -0.857648 16 1 0 1.518038 2.256834 -1.089103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074822 0.000000 3 H 1.073496 1.824308 0.000000 4 C 1.316345 2.094447 2.091253 0.000000 5 H 2.071927 3.042249 2.415452 1.074679 0.000000 6 C 2.501497 2.758010 3.483977 1.510672 2.203357 7 H 3.182929 3.469608 4.098032 2.143995 2.581620 8 H 2.610665 2.416838 3.682296 2.129950 3.069802 9 C 3.585460 3.897137 4.458664 2.533463 2.839832 10 H 3.481927 3.752795 4.262713 2.693778 3.035984 11 H 4.409408 4.519507 5.363383 3.450564 3.869450 12 C 4.442346 5.017364 5.124796 3.203794 2.973819 13 H 5.241877 5.802347 5.865659 4.083732 3.811633 14 C 4.718940 5.430131 5.293192 3.410759 2.906189 15 H 5.648834 6.425235 6.116984 4.364778 3.706613 16 H 4.332426 5.039434 4.908563 3.051376 2.587466 6 7 8 9 10 6 C 0.000000 7 H 1.085388 0.000000 8 H 1.084462 1.745298 0.000000 9 C 1.545726 2.164817 2.153675 0.000000 10 H 2.152091 3.045386 2.523077 1.085720 0.000000 11 H 2.160122 2.550568 2.388374 1.088039 1.742265 12 C 2.594185 2.787651 3.490197 1.515655 2.129706 13 H 3.533922 3.828898 4.326365 2.189162 2.431886 14 C 3.020644 2.805641 4.050972 2.539000 3.287007 15 H 4.090924 3.839992 5.123338 3.506399 4.154932 16 H 2.735421 2.232749 3.762447 2.834190 3.689235 11 12 13 14 15 11 H 0.000000 12 C 2.119292 0.000000 13 H 2.566262 1.076802 0.000000 14 C 3.139334 1.316684 2.061478 0.000000 15 H 4.036378 2.085040 2.386961 1.073420 0.000000 16 H 3.449554 2.102575 3.039786 1.072705 1.819179 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.613332 0.380213 -0.282056 2 1 0 3.186005 -0.476602 0.023159 3 1 0 3.152200 1.152066 -0.798058 4 6 0 1.324100 0.480748 -0.036008 5 1 0 0.784907 1.351517 -0.361534 6 6 0 0.507059 -0.574778 0.671410 7 1 0 0.110757 -0.182335 1.602538 8 1 0 1.148224 -1.411688 0.925472 9 6 0 -0.655522 -1.090993 -0.206769 10 1 0 -0.253789 -1.383701 -1.172025 11 1 0 -1.066110 -1.992066 0.244136 12 6 0 -1.798324 -0.120257 -0.427870 13 1 0 -2.485173 -0.417221 -1.202178 14 6 0 -2.037190 0.993281 0.232913 15 1 0 -2.894880 1.598553 0.008762 16 1 0 -1.402864 1.352191 1.020002 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3625449 1.9600514 1.7387767 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 219.2173214182 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\gauche opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000427 -0.000016 -0.000188 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. 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) = -231.689615366 A.U. after 9 cycles NFock= 9 Conv=0.63D-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 -0.000033649 0.000076462 -0.000042926 2 1 0.000000491 -0.000027317 0.000026025 3 1 0.000014157 -0.000036991 0.000019771 4 6 -0.000012369 -0.000014960 -0.000068783 5 1 0.000027720 0.000025433 0.000042686 6 6 0.000044811 0.000001357 0.000015226 7 1 -0.000003597 -0.000008077 -0.000014023 8 1 -0.000007987 0.000005889 0.000005802 9 6 0.000029413 0.000011465 -0.000013931 10 1 -0.000004815 -0.000028158 -0.000022802 11 1 -0.000008101 -0.000031346 -0.000001326 12 6 -0.000005409 0.000004860 -0.000014210 13 1 0.000010714 0.000010313 0.000030263 14 6 -0.000022614 -0.000035126 -0.000008229 15 1 -0.000003210 0.000000349 0.000030591 16 1 -0.000025556 0.000045848 0.000015865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076462 RMS 0.000026588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069048 RMS 0.000026334 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 9 10 11 12 13 14 DE= -9.38D-07 DEPred=-1.48D-06 R= 6.32D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 2.4000D+00 8.6110D-02 Trust test= 6.32D-01 RLast= 2.87D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00157 0.00225 0.00582 0.01468 0.01681 Eigenvalues --- 0.02630 0.02824 0.03012 0.03642 0.04390 Eigenvalues --- 0.05020 0.05257 0.05406 0.09078 0.09857 Eigenvalues --- 0.13002 0.13627 0.14194 0.15897 0.15999 Eigenvalues --- 0.16020 0.16113 0.16196 0.21022 0.21969 Eigenvalues --- 0.22485 0.24494 0.27881 0.29129 0.32855 Eigenvalues --- 0.36870 0.37076 0.37177 0.37230 0.37236 Eigenvalues --- 0.37246 0.37280 0.37319 0.37663 0.38563 Eigenvalues --- 0.54202 0.67836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.34908926D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71439 0.32263 -0.03279 -0.02001 0.01579 Iteration 1 RMS(Cart)= 0.00261588 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03112 0.00000 0.00003 -0.00004 -0.00001 2.03111 R2 2.02861 -0.00002 0.00001 -0.00004 -0.00004 2.02858 R3 2.48753 0.00001 -0.00003 0.00006 0.00003 2.48756 R4 2.03085 -0.00002 0.00005 -0.00005 0.00000 2.03085 R5 2.85476 0.00002 -0.00003 0.00004 0.00001 2.85477 R6 2.05109 0.00002 0.00004 -0.00003 0.00001 2.05110 R7 2.04934 0.00001 0.00006 -0.00005 0.00001 2.04935 R8 2.92100 0.00002 -0.00008 0.00009 0.00001 2.92101 R9 2.05171 -0.00003 0.00010 -0.00021 -0.00011 2.05160 R10 2.05610 0.00002 0.00002 0.00004 0.00006 2.05616 R11 2.86417 -0.00007 -0.00023 0.00010 -0.00013 2.86404 R12 2.03486 0.00002 0.00003 0.00000 0.00003 2.03489 R13 2.48817 -0.00004 -0.00003 -0.00003 -0.00006 2.48811 R14 2.02847 -0.00001 0.00000 -0.00004 -0.00004 2.02843 R15 2.02712 0.00003 0.00007 -0.00001 0.00006 2.02718 A1 2.02886 0.00003 -0.00016 0.00039 0.00023 2.02909 A2 2.12897 -0.00002 0.00012 -0.00023 -0.00011 2.12885 A3 2.12536 -0.00002 0.00004 -0.00016 -0.00012 2.12524 A4 2.09054 -0.00001 -0.00003 0.00000 -0.00003 2.09051 A5 2.16986 -0.00005 0.00009 -0.00024 -0.00015 2.16972 A6 2.02264 0.00006 -0.00007 0.00024 0.00017 2.02281 A7 1.92471 0.00000 -0.00004 0.00004 0.00000 1.92471 A8 1.90621 -0.00003 0.00007 -0.00008 -0.00002 1.90619 A9 1.95420 0.00005 0.00004 0.00000 0.00004 1.95424 A10 1.86913 0.00001 -0.00026 0.00020 -0.00006 1.86907 A11 1.91083 -0.00003 0.00008 -0.00015 -0.00007 1.91076 A12 1.89658 -0.00001 0.00009 0.00001 0.00010 1.89668 A13 1.89319 0.00001 0.00024 -0.00010 0.00014 1.89333 A14 1.90176 0.00003 0.00012 0.00001 0.00013 1.90190 A15 2.02204 0.00000 0.00006 -0.00018 -0.00012 2.02192 A16 1.85959 0.00000 -0.00028 0.00034 0.00007 1.85966 A17 1.89860 0.00001 -0.00006 0.00003 -0.00003 1.89858 A18 1.88214 -0.00003 -0.00012 -0.00006 -0.00017 1.88197 A19 1.99239 0.00001 -0.00011 0.00016 0.00006 1.99244 A20 2.22086 -0.00007 0.00005 -0.00037 -0.00032 2.22054 A21 2.06962 0.00006 0.00006 0.00019 0.00025 2.06987 A22 2.11418 -0.00001 0.00007 -0.00011 -0.00004 2.11413 A23 2.14589 -0.00004 0.00007 -0.00034 -0.00026 2.14563 A24 2.02311 0.00005 -0.00014 0.00045 0.00031 2.02342 D1 -3.13648 0.00004 0.00081 -0.00041 0.00039 -3.13609 D2 -0.01381 0.00001 0.00047 -0.00049 -0.00002 -0.01383 D3 0.00724 -0.00002 -0.00005 -0.00008 -0.00012 0.00712 D4 3.12991 -0.00004 -0.00039 -0.00015 -0.00054 3.12937 D5 2.03980 0.00000 -0.00235 -0.00010 -0.00245 2.03735 D6 -0.00970 0.00001 -0.00206 -0.00031 -0.00237 -0.01207 D7 -2.11113 0.00000 -0.00224 -0.00027 -0.00251 -2.11365 D8 -1.12006 -0.00002 -0.00268 -0.00017 -0.00285 -1.12291 D9 3.11363 -0.00002 -0.00239 -0.00038 -0.00277 3.11086 D10 1.01220 -0.00002 -0.00257 -0.00034 -0.00291 1.00929 D11 0.90027 -0.00003 -0.00163 -0.00007 -0.00170 0.89857 D12 2.91808 -0.00001 -0.00176 0.00029 -0.00147 2.91661 D13 -1.23989 -0.00004 -0.00178 0.00009 -0.00169 -1.24157 D14 3.04043 -0.00001 -0.00159 -0.00014 -0.00172 3.03871 D15 -1.22494 0.00001 -0.00172 0.00022 -0.00150 -1.22644 D16 0.90028 -0.00002 -0.00174 0.00003 -0.00171 0.89857 D17 -1.20676 -0.00002 -0.00180 0.00002 -0.00177 -1.20854 D18 0.81105 0.00000 -0.00193 0.00039 -0.00155 0.80950 D19 2.93627 -0.00003 -0.00195 0.00019 -0.00176 2.93451 D20 2.92506 -0.00001 0.00004 -0.00228 -0.00224 2.92282 D21 -0.24460 -0.00002 0.00043 -0.00293 -0.00250 -0.24710 D22 0.78777 -0.00002 -0.00027 -0.00205 -0.00232 0.78546 D23 -2.38189 -0.00003 0.00012 -0.00270 -0.00257 -2.38447 D24 -1.22248 0.00000 0.00015 -0.00244 -0.00229 -1.22477 D25 1.89104 -0.00001 0.00054 -0.00309 -0.00255 1.88849 D26 -3.11485 0.00001 -0.00040 0.00075 0.00035 -3.11450 D27 0.02374 0.00001 -0.00026 0.00097 0.00071 0.02444 D28 -0.00243 0.00000 0.00000 0.00008 0.00008 -0.00235 D29 3.13616 0.00000 0.00014 0.00029 0.00043 3.13659 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.008571 0.001800 NO RMS Displacement 0.002615 0.001200 NO Predicted change in Energy=-3.860743D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.944006 6.174315 0.714148 2 1 0 1.202999 6.678714 1.307211 3 1 0 2.774069 6.769694 0.384190 4 6 0 1.840714 4.898498 0.406863 5 1 0 2.605185 4.428301 -0.184264 6 6 0 0.707451 4.004294 0.852131 7 1 0 0.149620 3.647521 -0.007880 8 1 0 0.019003 4.577912 1.462930 9 6 0 1.212304 2.797625 1.675756 10 1 0 1.853762 3.167214 2.469859 11 1 0 0.363183 2.319942 2.160227 12 6 0 1.961662 1.734094 0.898347 13 1 0 2.481378 1.021059 1.515607 14 6 0 2.009436 1.588525 -0.409363 15 1 0 2.554578 0.780097 -0.858196 16 1 0 1.514201 2.254718 -1.088846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074818 0.000000 3 H 1.073476 1.824419 0.000000 4 C 1.316360 2.094391 2.091181 0.000000 5 H 2.071923 3.042200 2.415322 1.074678 0.000000 6 C 2.501419 2.757750 3.483864 1.510678 2.203472 7 H 3.182112 3.468025 4.097488 2.144004 2.582736 8 H 2.610520 2.416498 3.682115 2.129949 3.069848 9 C 3.586379 3.898559 4.459213 2.533506 2.838819 10 H 3.483292 3.755779 4.263196 2.693226 3.033042 11 H 4.409800 4.520157 5.363484 3.450555 3.868900 12 C 4.444076 5.019164 5.126561 3.204628 2.974041 13 H 5.242819 5.804027 5.866223 4.083417 3.809749 14 C 4.721867 5.432033 5.297065 3.413299 2.910312 15 H 5.651783 6.427241 6.121027 4.367059 3.710275 16 H 4.335754 5.040801 4.913462 3.055050 2.594798 6 7 8 9 10 6 C 0.000000 7 H 1.085394 0.000000 8 H 1.084469 1.745271 0.000000 9 C 1.545732 2.164775 2.153761 0.000000 10 H 2.152157 3.045322 2.523949 1.085663 0.000000 11 H 2.160250 2.551228 2.388119 1.088072 1.742288 12 C 2.594030 2.786746 3.489984 1.515587 2.129584 13 H 3.533654 3.828369 4.326346 2.189151 2.431148 14 C 3.020343 2.803492 4.050153 2.538713 3.287310 15 H 4.090543 3.837836 5.122516 3.506143 4.155168 16 H 2.734822 2.229455 3.760906 2.833534 3.689489 11 12 13 14 15 11 H 0.000000 12 C 2.119127 0.000000 13 H 2.566979 1.076816 0.000000 14 C 3.138138 1.316653 2.061614 0.000000 15 H 4.035371 2.084971 2.387124 1.073400 0.000000 16 H 3.447546 2.102429 3.039822 1.072738 1.819365 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.614785 0.379562 -0.280711 2 1 0 3.187014 -0.475945 0.028958 3 1 0 3.154313 1.149650 -0.798615 4 6 0 1.324920 0.480397 -0.038048 5 1 0 0.786061 1.349597 -0.368281 6 6 0 0.506857 -0.573101 0.671222 7 1 0 0.110244 -0.178376 1.601260 8 1 0 1.147426 -1.409781 0.927564 9 6 0 -0.655591 -1.090552 -0.206414 10 1 0 -0.253969 -1.384016 -1.171423 11 1 0 -1.066074 -1.991273 0.245367 12 6 0 -1.798619 -0.120352 -0.428229 13 1 0 -2.484302 -0.417035 -1.203697 14 6 0 -2.038833 0.992267 0.233550 15 1 0 -2.896648 1.597240 0.009163 16 1 0 -1.405179 1.350617 1.021482 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3722916 1.9581655 1.7379188 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 219.2060806401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\gauche opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000340 0.000077 -0.000024 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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) = -231.689615725 A.U. after 9 cycles NFock= 9 Conv=0.21D-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 -0.000014110 0.000022756 -0.000027065 2 1 0.000007729 -0.000006692 0.000015935 3 1 0.000003214 -0.000005666 0.000006066 4 6 -0.000007761 -0.000007192 -0.000010815 5 1 0.000009959 -0.000007544 0.000010462 6 6 0.000008063 -0.000013389 0.000000452 7 1 -0.000010664 0.000008097 0.000001741 8 1 -0.000000763 0.000005071 0.000001400 9 6 0.000001462 0.000008947 0.000006467 10 1 -0.000004175 -0.000001877 0.000010716 11 1 0.000000273 0.000001270 -0.000002099 12 6 0.000003122 -0.000003672 0.000000979 13 1 -0.000003757 0.000000782 0.000005887 14 6 0.000013978 0.000000266 -0.000028149 15 1 -0.000000571 0.000002676 0.000002747 16 1 -0.000005999 -0.000003833 0.000005277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028149 RMS 0.000009418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020356 RMS 0.000005841 Search for a local minimum. Step number 15 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 9 10 11 12 13 14 15 DE= -3.60D-07 DEPred=-3.86D-07 R= 9.32D-01 Trust test= 9.32D-01 RLast= 1.02D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00168 0.00201 0.00718 0.01488 0.01698 Eigenvalues --- 0.02657 0.02831 0.03054 0.03657 0.04381 Eigenvalues --- 0.04965 0.05230 0.05418 0.09129 0.09856 Eigenvalues --- 0.13002 0.13517 0.13771 0.15889 0.15996 Eigenvalues --- 0.16006 0.16110 0.16214 0.21024 0.21940 Eigenvalues --- 0.22620 0.24869 0.27890 0.29269 0.32822 Eigenvalues --- 0.36918 0.37040 0.37216 0.37230 0.37237 Eigenvalues --- 0.37246 0.37292 0.37319 0.37675 0.38564 Eigenvalues --- 0.54263 0.68151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.73448758D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91530 0.05448 0.00655 0.01722 0.00645 Iteration 1 RMS(Cart)= 0.00061173 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03111 0.00000 0.00000 0.00000 0.00000 2.03112 R2 2.02858 0.00000 0.00000 -0.00001 -0.00001 2.02857 R3 2.48756 0.00001 0.00000 -0.00001 0.00000 2.48756 R4 2.03085 0.00000 0.00001 0.00000 0.00001 2.03085 R5 2.85477 0.00000 0.00002 -0.00003 -0.00002 2.85475 R6 2.05110 0.00000 0.00001 0.00001 0.00002 2.05112 R7 2.04935 0.00000 0.00001 0.00002 0.00002 2.04938 R8 2.92101 0.00000 -0.00006 0.00006 0.00000 2.92101 R9 2.05160 0.00000 0.00002 -0.00001 0.00001 2.05161 R10 2.05616 0.00000 0.00000 0.00001 0.00001 2.05617 R11 2.86404 0.00001 0.00000 0.00004 0.00004 2.86408 R12 2.03489 0.00000 0.00000 0.00001 0.00001 2.03490 R13 2.48811 0.00002 0.00001 0.00000 0.00001 2.48812 R14 2.02843 0.00000 0.00000 -0.00001 -0.00001 2.02842 R15 2.02718 0.00000 0.00001 -0.00002 -0.00001 2.02717 A1 2.02909 0.00000 -0.00001 0.00003 0.00002 2.02911 A2 2.12885 0.00000 0.00001 -0.00001 0.00000 2.12885 A3 2.12524 0.00000 0.00000 -0.00001 -0.00002 2.12522 A4 2.09051 0.00000 0.00001 0.00000 0.00000 2.09051 A5 2.16972 0.00000 0.00002 0.00000 0.00002 2.16974 A6 2.02281 0.00000 -0.00003 0.00000 -0.00003 2.02278 A7 1.92471 0.00000 -0.00001 0.00003 0.00001 1.92472 A8 1.90619 0.00000 -0.00001 -0.00002 -0.00003 1.90617 A9 1.95424 -0.00001 0.00001 0.00001 0.00003 1.95427 A10 1.86907 0.00000 -0.00003 -0.00005 -0.00008 1.86899 A11 1.91076 0.00001 0.00000 0.00004 0.00004 1.91080 A12 1.89668 0.00000 0.00004 -0.00002 0.00002 1.89670 A13 1.89333 0.00001 0.00003 0.00001 0.00004 1.89336 A14 1.90190 0.00000 0.00002 -0.00006 -0.00003 1.90186 A15 2.02192 -0.00001 -0.00003 0.00009 0.00006 2.02197 A16 1.85966 0.00000 -0.00004 -0.00001 -0.00005 1.85961 A17 1.89858 0.00000 -0.00001 0.00000 0.00000 1.89857 A18 1.88197 0.00001 0.00002 -0.00004 -0.00002 1.88195 A19 1.99244 -0.00001 -0.00001 -0.00007 -0.00008 1.99236 A20 2.22054 0.00001 0.00000 0.00007 0.00006 2.22060 A21 2.06987 0.00000 0.00001 0.00000 0.00002 2.06988 A22 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A23 2.14563 0.00000 0.00000 -0.00002 -0.00002 2.14561 A24 2.02342 0.00000 0.00000 0.00002 0.00002 2.02344 D1 -3.13609 0.00002 0.00005 0.00054 0.00059 -3.13550 D2 -0.01383 0.00001 0.00009 0.00034 0.00043 -0.01340 D3 0.00712 0.00000 0.00002 -0.00009 -0.00007 0.00704 D4 3.12937 -0.00001 0.00006 -0.00029 -0.00023 3.12914 D5 2.03735 0.00000 -0.00065 -0.00047 -0.00112 2.03623 D6 -0.01207 0.00000 -0.00059 -0.00042 -0.00101 -0.01308 D7 -2.11365 0.00000 -0.00064 -0.00040 -0.00104 -2.11469 D8 -1.12291 -0.00001 -0.00061 -0.00066 -0.00127 -1.12417 D9 3.11086 0.00000 -0.00055 -0.00061 -0.00116 3.10970 D10 1.00929 0.00000 -0.00060 -0.00059 -0.00119 1.00810 D11 0.89857 0.00001 0.00007 0.00090 0.00097 0.89953 D12 2.91661 0.00000 0.00005 0.00086 0.00091 2.91751 D13 -1.24157 0.00001 0.00007 0.00083 0.00090 -1.24067 D14 3.03871 0.00000 0.00006 0.00097 0.00103 3.03974 D15 -1.22644 0.00000 0.00004 0.00093 0.00097 -1.22547 D16 0.89857 0.00000 0.00007 0.00090 0.00096 0.89953 D17 -1.20854 0.00000 0.00005 0.00092 0.00097 -1.20757 D18 0.80950 0.00000 0.00003 0.00088 0.00091 0.81041 D19 2.93451 0.00000 0.00005 0.00085 0.00090 2.93541 D20 2.92282 0.00000 0.00048 -0.00101 -0.00053 2.92229 D21 -0.24710 0.00000 0.00052 -0.00124 -0.00072 -0.24783 D22 0.78546 0.00000 0.00047 -0.00109 -0.00062 0.78484 D23 -2.38447 0.00000 0.00050 -0.00131 -0.00081 -2.38528 D24 -1.22477 0.00000 0.00051 -0.00105 -0.00054 -1.22532 D25 1.88849 0.00000 0.00054 -0.00128 -0.00074 1.88775 D26 -3.11450 0.00000 -0.00004 0.00023 0.00019 -3.11431 D27 0.02444 -0.00001 -0.00006 -0.00008 -0.00013 0.02431 D28 -0.00235 0.00000 -0.00001 -0.00001 -0.00001 -0.00236 D29 3.13659 -0.00001 -0.00002 -0.00031 -0.00034 3.13626 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001495 0.001800 YES RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-3.729667D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0747 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5107 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0854 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0845 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5457 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0857 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0881 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5156 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3167 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0727 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2584 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9744 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7672 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7774 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.3156 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.8985 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.2776 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.2168 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.97 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.0898 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4785 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.6718 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.4795 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.9706 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.8473 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.5507 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.7805 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.8287 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.1587 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.2275 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.5948 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.131 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.9357 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9332 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.6845 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.7926 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.4079 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2998 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 116.7313 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.6916 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -121.103 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -64.3378 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 178.2392 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 57.8279 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 51.484 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 167.1092 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -71.1368 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 174.1051 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -70.2697 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 51.4842 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -69.244 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 46.3812 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 168.1352 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 167.4652 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -14.158 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 45.0033 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -136.6199 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -70.1743 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 108.2025 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -178.4478 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.4004 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1346 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.7136 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.944006 6.174315 0.714148 2 1 0 1.202999 6.678714 1.307211 3 1 0 2.774069 6.769694 0.384190 4 6 0 1.840714 4.898498 0.406863 5 1 0 2.605185 4.428301 -0.184264 6 6 0 0.707451 4.004294 0.852131 7 1 0 0.149620 3.647521 -0.007880 8 1 0 0.019003 4.577912 1.462930 9 6 0 1.212304 2.797625 1.675756 10 1 0 1.853762 3.167214 2.469859 11 1 0 0.363183 2.319942 2.160227 12 6 0 1.961662 1.734094 0.898347 13 1 0 2.481378 1.021059 1.515607 14 6 0 2.009436 1.588525 -0.409363 15 1 0 2.554578 0.780097 -0.858196 16 1 0 1.514201 2.254718 -1.088846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074818 0.000000 3 H 1.073476 1.824419 0.000000 4 C 1.316360 2.094391 2.091181 0.000000 5 H 2.071923 3.042200 2.415322 1.074678 0.000000 6 C 2.501419 2.757750 3.483864 1.510678 2.203472 7 H 3.182112 3.468025 4.097488 2.144004 2.582736 8 H 2.610520 2.416498 3.682115 2.129949 3.069848 9 C 3.586379 3.898559 4.459213 2.533506 2.838819 10 H 3.483292 3.755779 4.263196 2.693226 3.033042 11 H 4.409800 4.520157 5.363484 3.450555 3.868900 12 C 4.444076 5.019164 5.126561 3.204628 2.974041 13 H 5.242819 5.804027 5.866223 4.083417 3.809749 14 C 4.721867 5.432033 5.297065 3.413299 2.910312 15 H 5.651783 6.427241 6.121027 4.367059 3.710275 16 H 4.335754 5.040801 4.913462 3.055050 2.594798 6 7 8 9 10 6 C 0.000000 7 H 1.085394 0.000000 8 H 1.084469 1.745271 0.000000 9 C 1.545732 2.164775 2.153761 0.000000 10 H 2.152157 3.045322 2.523949 1.085663 0.000000 11 H 2.160250 2.551228 2.388119 1.088072 1.742288 12 C 2.594030 2.786746 3.489984 1.515587 2.129584 13 H 3.533654 3.828369 4.326346 2.189151 2.431148 14 C 3.020343 2.803492 4.050153 2.538713 3.287310 15 H 4.090543 3.837836 5.122516 3.506143 4.155168 16 H 2.734822 2.229455 3.760906 2.833534 3.689489 11 12 13 14 15 11 H 0.000000 12 C 2.119127 0.000000 13 H 2.566979 1.076816 0.000000 14 C 3.138138 1.316653 2.061614 0.000000 15 H 4.035371 2.084971 2.387124 1.073400 0.000000 16 H 3.447546 2.102429 3.039822 1.072738 1.819365 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.614785 0.379562 -0.280711 2 1 0 3.187014 -0.475945 0.028958 3 1 0 3.154313 1.149650 -0.798615 4 6 0 1.324920 0.480397 -0.038048 5 1 0 0.786061 1.349597 -0.368281 6 6 0 0.506857 -0.573101 0.671222 7 1 0 0.110244 -0.178376 1.601260 8 1 0 1.147426 -1.409781 0.927564 9 6 0 -0.655591 -1.090552 -0.206414 10 1 0 -0.253969 -1.384016 -1.171423 11 1 0 -1.066074 -1.991273 0.245367 12 6 0 -1.798619 -0.120352 -0.428229 13 1 0 -2.484302 -0.417035 -1.203697 14 6 0 -2.038833 0.992267 0.233550 15 1 0 -2.896648 1.597240 0.009163 16 1 0 -1.405179 1.350617 1.021482 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3722916 1.9581655 1.7379188 ********************************************************************** 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 -- -11.17557 -11.17040 -11.16844 -11.16730 -11.15739 Alpha occ. eigenvalues -- -11.15443 -1.10016 -1.04827 -0.97539 -0.87753 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66513 -0.62568 -0.60941 Alpha occ. eigenvalues -- -0.59614 -0.55347 -0.52494 -0.50017 -0.47581 Alpha occ. eigenvalues -- -0.46447 -0.36535 -0.35641 Alpha virt. eigenvalues -- 0.18848 0.19532 0.27461 0.29108 0.30966 Alpha virt. eigenvalues -- 0.32088 0.33599 0.35587 0.37047 0.38341 Alpha virt. eigenvalues -- 0.38585 0.40856 0.41995 0.51306 0.51739 Alpha virt. eigenvalues -- 0.59879 0.62286 0.84388 0.91486 0.93318 Alpha virt. eigenvalues -- 0.96477 0.98610 1.01173 1.03130 1.05966 Alpha virt. eigenvalues -- 1.07264 1.10377 1.11515 1.12183 1.13773 Alpha virt. eigenvalues -- 1.18136 1.20421 1.30076 1.33296 1.33918 Alpha virt. eigenvalues -- 1.37844 1.39152 1.39457 1.40807 1.43769 Alpha virt. eigenvalues -- 1.45594 1.47210 1.59961 1.64436 1.66543 Alpha virt. eigenvalues -- 1.73580 1.75848 1.99735 2.06050 2.29500 Alpha virt. eigenvalues -- 2.54716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197633 0.399622 0.396614 0.543247 -0.039354 -0.080312 2 H 0.399622 0.472487 -0.021929 -0.054723 0.002184 -0.001779 3 H 0.396614 -0.021929 0.467614 -0.051673 -0.001927 0.002684 4 C 0.543247 -0.054723 -0.051673 5.292454 0.396228 0.270665 5 H -0.039354 0.002184 -0.001927 0.396228 0.440946 -0.037762 6 C -0.080312 -0.001779 0.002684 0.270665 -0.037762 5.435359 7 H 0.000440 0.000082 -0.000063 -0.047941 -0.000479 0.384667 8 H 0.001764 0.002424 0.000067 -0.051087 0.002104 0.396053 9 C 0.000540 0.000034 -0.000076 -0.092516 -0.001407 0.254565 10 H 0.000801 0.000054 -0.000012 -0.001040 0.000056 -0.042950 11 H -0.000017 -0.000002 0.000001 0.003913 0.000018 -0.039093 12 C 0.000150 -0.000001 0.000001 0.002006 0.002479 -0.071678 13 H 0.000000 0.000000 0.000000 -0.000077 -0.000002 0.002176 14 C 0.000082 0.000000 0.000000 -0.000779 0.001909 -0.004273 15 H 0.000000 0.000000 0.000000 -0.000007 0.000034 0.000041 16 H 0.000026 0.000000 0.000000 -0.000087 0.000121 -0.000064 7 8 9 10 11 12 1 C 0.000440 0.001764 0.000540 0.000801 -0.000017 0.000150 2 H 0.000082 0.002424 0.000034 0.000054 -0.000002 -0.000001 3 H -0.000063 0.000067 -0.000076 -0.000012 0.000001 0.000001 4 C -0.047941 -0.051087 -0.092516 -0.001040 0.003913 0.002006 5 H -0.000479 0.002104 -0.001407 0.000056 0.000018 0.002479 6 C 0.384667 0.396053 0.254565 -0.042950 -0.039093 -0.071678 7 H 0.507650 -0.023886 -0.046601 0.003362 -0.000841 -0.002218 8 H -0.023886 0.491197 -0.039845 -0.000652 -0.002528 0.003142 9 C -0.046601 -0.039845 5.452517 0.381802 0.384883 0.264564 10 H 0.003362 -0.000652 0.381802 0.505599 -0.026777 -0.047597 11 H -0.000841 -0.002528 0.384883 -0.026777 0.502888 -0.049787 12 C -0.002218 0.003142 0.264564 -0.047597 -0.049787 5.257811 13 H 0.000006 -0.000028 -0.040843 -0.001423 0.000123 0.403748 14 C 0.000830 -0.000040 -0.069924 0.001859 -0.000073 0.543330 15 H -0.000023 0.000000 0.002439 -0.000046 -0.000059 -0.051111 16 H 0.001450 0.000021 -0.002593 0.000039 0.000066 -0.051206 13 14 15 16 1 C 0.000000 0.000082 0.000000 0.000026 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000077 -0.000779 -0.000007 -0.000087 5 H -0.000002 0.001909 0.000034 0.000121 6 C 0.002176 -0.004273 0.000041 -0.000064 7 H 0.000006 0.000830 -0.000023 0.001450 8 H -0.000028 -0.000040 0.000000 0.000021 9 C -0.040843 -0.069924 0.002439 -0.002593 10 H -0.001423 0.001859 -0.000046 0.000039 11 H 0.000123 -0.000073 -0.000059 0.000066 12 C 0.403748 0.543330 -0.051111 -0.051206 13 H 0.460182 -0.045098 -0.002687 0.002263 14 C -0.045098 5.213193 0.397770 0.398276 15 H -0.002687 0.397770 0.463670 -0.022119 16 H 0.002263 0.398276 -0.022119 0.465386 Mulliken charges: 1 1 C -0.421236 2 H 0.201548 3 H 0.208700 4 C -0.208582 5 H 0.234852 6 C -0.468300 7 H 0.223567 8 H 0.221295 9 C -0.447539 10 H 0.226925 11 H 0.227285 12 C -0.203633 13 H 0.221660 14 C -0.437061 15 H 0.212097 16 H 0.208422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010987 4 C 0.026269 6 C -0.023439 9 C 0.006671 12 C 0.018027 14 C -0.016542 Electronic spatial extent (au): = 750.6601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2276 Y= -0.3780 Z= -0.0424 Tot= 0.4433 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7181 YY= -37.6406 ZZ= -40.0141 XY= -0.8769 XZ= 0.6985 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0728 YY= 1.1504 ZZ= -1.2232 XY= -0.8769 XZ= 0.6985 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4424 YYY= -0.5150 ZZZ= 0.6893 XYY= -1.0233 XXY= 1.1162 XXZ= -6.7558 XZZ= -2.3320 YZZ= -0.7202 YYZ= 0.3037 XYZ= -4.2563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.1613 YYYY= -195.4712 ZZZZ= -100.8994 XXXY= -13.6601 XXXZ= 6.6409 YYYX= -2.3294 YYYZ= -2.2287 ZZZX= 2.7101 ZZZY= 2.5327 XXYY= -146.2841 XXZZ= -145.7777 YYZZ= -49.1392 XXYZ= -6.1491 YYXZ= -3.9299 ZZXY= 1.4529 N-N= 2.192060806401D+02 E-N=-9.765999622132D+02 KE= 2.312732232887D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RHF|3-21G|C6H10|HW2413|23-Nov-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,1.9440064364,6.1743152452,0.714147647|H,1.202998912 2,6.6787135399,1.3072105226|H,2.7740690464,6.7696936044,0.3841903298|C ,1.8407140403,4.8984977112,0.4068633219|H,2.6051852329,4.4283008241,-0 .1842636406|C,0.7074508453,4.004294406,0.852130511|H,0.1496200843,3.64 75214548,-0.0078803267|H,0.0190028149,4.5779123693,1.4629297619|C,1.21 23040053,2.7976252434,1.6757562555|H,1.8537622286,3.1672138457,2.46985 88317|H,0.3631826387,2.3199423196,2.1602269258|C,1.9616622918,1.734093 5809,0.8983467334|H,2.4813776912,1.0210590967,1.515606795|C,2.00943555 16,1.5885248637,-0.4093625891|H,2.5545779245,0.7800970597,-0.858196398 5|H,1.5142010455,2.2547176955,-1.0888459006||Version=EM64W-G09RevD.01| State=1-A|HF=-231.6896157|RMSD=2.126e-009|RMSF=9.418e-006|Dipole=-0.06 24528,-0.101257,0.1275284|Quadrupole=-0.3423003,-0.0367999,0.3791002,- 0.7428143,-0.8640579,0.2143802|PG=C01 [X(C6H10)]||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 23 13:53:18 2015.