Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6392. 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\anti1 opt HF_3-21 G.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 2.13814 -0.54594 1.03851 H 1.38219 -0.17284 1.70492 H 3.15676 -0.37626 1.33135 C 1.83152 -1.17406 -0.07659 H 2.61699 -1.53423 -0.71934 C 0.42501 -1.46308 -0.54311 H -0.28392 -1.0736 0.18139 H 0.27346 -2.53382 -0.61578 C 0.15448 -0.80717 -1.91407 H 0.34897 0.26055 -1.84146 H 0.8672 -1.20104 -2.63344 C -1.24465 -1.00345 -2.45592 H -1.50843 -2.03106 -2.64035 C -2.13177 -0.06416 -2.70851 H -1.85776 0.93002 -3.00362 H -3.18453 -0.25751 -2.6277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5098 estimate D2E/DX2 ! ! R6 R(6,7) 1.0859 estimate D2E/DX2 ! ! R7 R(6,8) 1.0839 estimate D2E/DX2 ! ! R8 R(6,9) 1.5437 estimate D2E/DX2 ! ! R9 R(9,10) 1.0877 estimate D2E/DX2 ! ! R10 R(9,11) 1.0866 estimate D2E/DX2 ! ! R11 R(9,12) 1.5132 estimate D2E/DX2 ! ! R12 R(12,13) 1.0768 estimate D2E/DX2 ! ! R13 R(12,14) 1.3165 estimate D2E/DX2 ! ! R14 R(14,15) 1.0726 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3284 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8204 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8511 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6953 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.7663 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5321 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4737 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.8822 estimate D2E/DX2 ! ! A9 A(4,6,9) 110.8763 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.9257 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.01 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.6155 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.0546 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.603 estimate D2E/DX2 ! ! A15 A(6,9,12) 115.1476 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.4242 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.4552 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.8085 estimate D2E/DX2 ! ! A19 A(9,12,13) 114.3063 estimate D2E/DX2 ! ! A20 A(9,12,14) 126.8153 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.8783 estimate D2E/DX2 ! ! A22 A(12,14,15) 122.8169 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.1941 estimate D2E/DX2 ! ! A24 A(15,14,16) 115.989 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9756 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.9306 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1578 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.2029 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -118.3612 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 120.307 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 179.0807 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 60.7195 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -60.6123 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -56.1882 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 59.3991 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -178.3374 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 64.3941 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 179.9814 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -57.7551 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -177.6769 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -62.0896 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.1739 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -62.1531 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 117.7136 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 175.3759 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -4.7575 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 60.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -120.1334 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 30.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -149.9674 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -150.1388 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 29.8938 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 2.138144 -0.545936 1.038509 2 1 0 1.382186 -0.172840 1.704922 3 1 0 3.156758 -0.376259 1.331348 4 6 0 1.831520 -1.174061 -0.076586 5 1 0 2.616987 -1.534231 -0.719340 6 6 0 0.425008 -1.463077 -0.543108 7 1 0 -0.283919 -1.073605 0.181392 8 1 0 0.273464 -2.533818 -0.615785 9 6 0 0.154478 -0.807167 -1.914069 10 1 0 0.348965 0.260551 -1.841460 11 1 0 0.867201 -1.201043 -2.633443 12 6 0 -1.244650 -1.003448 -2.455922 13 1 0 -1.508435 -2.031061 -2.640354 14 6 0 -2.131768 -0.064158 -2.708509 15 1 0 -1.857761 0.930022 -3.003615 16 1 0 -3.184527 -0.257509 -2.627697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074607 0.000000 3 H 1.073368 1.824841 0.000000 4 C 1.316053 2.092395 2.091655 0.000000 5 H 2.072692 3.042231 2.416108 1.076946 0.000000 6 C 2.505493 2.763067 3.486720 1.509785 2.200203 7 H 2.622875 2.430725 3.694177 2.133477 3.072255 8 H 3.188322 3.491298 4.093870 2.137104 2.549902 9 C 3.566636 3.873853 4.442083 2.514643 2.831952 10 H 3.485084 3.719167 4.284384 2.714933 3.102309 11 H 3.940520 4.488187 4.652087 2.732793 2.614681 12 C 4.885045 4.990271 5.840307 3.892708 4.267281 13 H 5.388615 5.539865 6.346402 4.296819 4.577798 14 C 5.701264 5.642522 6.662309 4.885341 5.354305 15 H 5.872349 5.820987 6.756011 5.158049 5.595876 16 H 6.469551 6.295524 7.476633 5.701664 6.239344 6 7 8 9 10 6 C 0.000000 7 H 1.085894 0.000000 8 H 1.083852 1.754534 0.000000 9 C 1.543677 2.157345 2.163568 0.000000 10 H 2.159257 2.504484 3.052290 1.087712 0.000000 11 H 2.152603 3.043783 2.489931 1.086559 1.741282 12 C 2.580286 2.807731 2.834221 1.513173 2.124822 13 H 2.908478 3.221555 2.743503 2.188764 3.056084 14 C 3.630845 3.575620 4.032847 2.531821 2.647876 15 H 4.122141 4.078697 4.716147 2.872985 2.582332 16 H 4.339084 4.119530 4.602942 3.458373 3.656791 11 12 13 14 15 11 H 0.000000 12 C 2.128491 0.000000 13 H 2.516470 1.076841 0.000000 14 C 3.208109 1.316451 2.064437 0.000000 15 H 3.479064 2.100995 3.003665 1.072643 0.000000 16 H 4.160143 2.085439 2.440274 1.073414 1.819850 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 2.840225 0.629111 0.008100 2 1 0 2.674169 1.473274 0.651990 3 1 0 3.784793 0.596999 -0.500702 4 6 0 1.934022 -0.312106 -0.149706 5 1 0 2.136674 -1.143580 -0.803461 6 6 0 0.593745 -0.341904 0.544716 7 1 0 0.499655 0.528221 1.187519 8 1 0 0.520772 -1.226070 1.167340 9 6 0 -0.558375 -0.335029 -0.482665 10 1 0 -0.452831 0.533608 -1.128767 11 1 0 -0.457716 -1.207655 -1.122198 12 6 0 -1.949882 -0.323682 0.111701 13 1 0 -2.183884 -1.188716 0.708815 14 6 0 -2.860892 0.615905 -0.030714 15 1 0 -2.929105 1.231520 -0.906458 16 1 0 -3.585590 0.808618 0.737329 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3718108 1.3943606 1.3563208 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5813463438 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= 9.52D-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=4722489. 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) = -231.670322480 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0016 ********************************************************************** 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 -- -11.17410 -11.17345 -11.17041 -11.16764 -11.15921 Alpha occ. eigenvalues -- -11.15739 -1.09857 -1.05383 -0.97878 -0.86700 Alpha occ. eigenvalues -- -0.76055 -0.75428 -0.65995 -0.62725 -0.60540 Alpha occ. eigenvalues -- -0.60059 -0.55139 -0.51929 -0.51265 -0.48074 Alpha occ. eigenvalues -- -0.46651 -0.36523 -0.34008 Alpha virt. eigenvalues -- 0.16455 0.19473 0.28157 0.30051 0.30798 Alpha virt. eigenvalues -- 0.31200 0.33239 0.35776 0.35930 0.36344 Alpha virt. eigenvalues -- 0.38818 0.39138 0.45150 0.51326 0.51798 Alpha virt. eigenvalues -- 0.59981 0.60680 0.86465 0.89577 0.94720 Alpha virt. eigenvalues -- 0.95815 0.97371 1.00098 1.01512 1.02363 Alpha virt. eigenvalues -- 1.07560 1.10623 1.11861 1.12132 1.13099 Alpha virt. eigenvalues -- 1.16817 1.19540 1.28902 1.32323 1.33561 Alpha virt. eigenvalues -- 1.36496 1.38139 1.38794 1.40373 1.41380 Alpha virt. eigenvalues -- 1.45077 1.46342 1.58461 1.62523 1.71366 Alpha virt. eigenvalues -- 1.73561 1.79474 1.99414 2.11132 2.21821 Alpha virt. eigenvalues -- 2.53538 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190977 0.399416 0.395997 0.547451 -0.040567 -0.078276 2 H 0.399416 0.466848 -0.021460 -0.054531 0.002297 -0.001872 3 H 0.395997 -0.021460 0.465219 -0.051382 -0.002106 0.002646 4 C 0.547451 -0.054531 -0.051382 5.266023 0.397263 0.276608 5 H -0.040567 0.002297 -0.002106 0.397263 0.458732 -0.040821 6 C -0.078276 -0.001872 0.002646 0.276608 -0.040821 5.445918 7 H 0.001800 0.002256 0.000065 -0.048943 0.002221 0.387259 8 H 0.000481 0.000070 -0.000063 -0.047528 -0.000207 0.385706 9 C 0.001127 0.000053 -0.000071 -0.085097 -0.000196 0.243994 10 H 0.000694 0.000050 -0.000010 0.000367 0.000288 -0.045140 11 H 0.000157 0.000003 0.000001 0.000063 0.001833 -0.051773 12 C -0.000034 -0.000002 0.000000 0.003936 -0.000054 -0.065980 13 H 0.000000 0.000000 0.000000 -0.000022 0.000003 -0.001258 14 C 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000431 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000058 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000059 7 8 9 10 11 12 1 C 0.001800 0.000481 0.001127 0.000694 0.000157 -0.000034 2 H 0.002256 0.000070 0.000053 0.000050 0.000003 -0.000002 3 H 0.000065 -0.000063 -0.000071 -0.000010 0.000001 0.000000 4 C -0.048943 -0.047528 -0.085097 0.000367 0.000063 0.003936 5 H 0.002221 -0.000207 -0.000196 0.000288 0.001833 -0.000054 6 C 0.387259 0.385706 0.243994 -0.045140 -0.051773 -0.065980 7 H 0.491360 -0.021888 -0.045251 -0.000773 0.003387 0.001545 8 H -0.021888 0.506719 -0.049443 0.003123 -0.001397 0.000721 9 C -0.045251 -0.049443 5.484858 0.387020 0.373529 0.265495 10 H -0.000773 0.003123 0.387020 0.495368 -0.022511 -0.050308 11 H 0.003387 -0.001397 0.373529 -0.022511 0.531407 -0.050165 12 C 0.001545 0.000721 0.265495 -0.050308 -0.050165 5.265643 13 H 0.000341 0.001468 -0.047524 0.002558 0.001340 0.393330 14 C 0.000884 0.000104 -0.078373 0.002085 0.001774 0.551465 15 H 0.000032 0.000002 -0.002799 0.002025 0.000252 -0.056083 16 H -0.000029 0.000001 0.003235 0.000030 -0.000082 -0.054905 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000022 0.000001 0.000001 0.000001 5 H 0.000003 0.000000 0.000000 0.000000 6 C -0.001258 -0.000431 -0.000058 -0.000059 7 H 0.000341 0.000884 0.000032 -0.000029 8 H 0.001468 0.000104 0.000002 0.000001 9 C -0.047524 -0.078373 -0.002799 0.003235 10 H 0.002558 0.002085 0.002025 0.000030 11 H 0.001340 0.001774 0.000252 -0.000082 12 C 0.393330 0.551465 -0.056083 -0.054905 13 H 0.477647 -0.046269 0.002881 -0.003243 14 C -0.046269 5.212949 0.393455 0.391734 15 H 0.002881 0.393455 0.476863 -0.024987 16 H -0.003243 0.391734 -0.024987 0.475568 Mulliken charges: 1 1 C -0.419224 2 H 0.206873 3 H 0.211164 4 C -0.204211 5 H 0.221313 6 C -0.456461 7 H 0.225733 8 H 0.222131 9 C -0.450557 10 H 0.225137 11 H 0.212185 12 C -0.204605 13 H 0.218748 14 C -0.429378 15 H 0.208416 16 H 0.212737 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001187 4 C 0.017102 6 C -0.008597 9 C -0.013235 12 C 0.014144 14 C -0.008226 Electronic spatial extent (au): = 908.2947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0928 Y= -0.1971 Z= 0.0237 Tot= 0.2191 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3821 YY= -37.9203 ZZ= -39.6309 XY= -0.2680 XZ= -1.5461 YZ= 0.2569 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4044 YY= 1.0575 ZZ= -0.6531 XY= -0.2680 XZ= -1.5461 YZ= 0.2569 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7800 YYY= -1.5217 ZZZ= -0.0663 XYY= 0.2440 XXY= 7.8159 XXZ= -0.8382 XZZ= -2.0319 YZZ= 0.2477 YYZ= 0.6024 XYZ= 4.8116 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1032.6531 YYYY= -122.1482 ZZZZ= -96.8561 XXXY= -6.8015 XXXZ= -37.2403 YYYX= 2.2818 YYYZ= 0.9616 ZZZX= -0.4456 ZZZY= 0.0939 XXYY= -188.0899 XXZZ= -191.0694 YYZZ= -32.9373 XXYZ= 1.6616 YYXZ= 1.6277 ZZXY= -3.0554 N-N= 2.125813463438D+02 E-N=-9.633041468342D+02 KE= 2.312893618764D+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 -0.000614530 0.000918727 -0.000613744 2 1 0.000062860 -0.000316173 0.000151572 3 1 -0.000024809 0.000190883 -0.000270245 4 6 0.000946631 -0.003142755 -0.000140834 5 1 0.000059521 0.000320244 -0.000172007 6 6 -0.008950740 0.003848017 0.003409949 7 1 0.000016565 -0.001589165 -0.000660208 8 1 -0.000220109 -0.001725867 -0.000549191 9 6 0.010208503 0.015486700 -0.030623749 10 1 0.000685668 -0.002135773 0.002297965 11 1 0.003981746 -0.001822958 0.001264191 12 6 0.005227768 -0.013697079 0.007243766 13 1 -0.008531730 -0.004001239 0.020422524 14 6 -0.002644726 0.005067355 -0.000491901 15 1 0.001720831 0.008572775 0.021491280 16 1 -0.001923450 -0.005973692 -0.022759368 ------------------------------------------------------------------- Cartesian Forces: Max 0.030623749 RMS 0.008342245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020720773 RMS 0.005924434 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 --- 0.00230 0.00592 0.00637 0.01683 0.01709 Eigenvalues --- 0.03194 0.03194 0.03199 0.03199 0.03766 Eigenvalues --- 0.04254 0.05301 0.05429 0.09045 0.09737 Eigenvalues --- 0.12622 0.13092 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21954 0.21988 Eigenvalues --- 0.22000 0.22000 0.28196 0.31034 0.31372 Eigenvalues --- 0.35078 0.35213 0.35292 0.35533 0.36366 Eigenvalues --- 0.36379 0.36654 0.36802 0.36808 0.36898 Eigenvalues --- 0.62824 0.62925 RFO step: Lambda=-2.95127253D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06824742 RMS(Int)= 0.03116273 Iteration 2 RMS(Cart)= 0.03687737 RMS(Int)= 0.00212536 Iteration 3 RMS(Cart)= 0.00218222 RMS(Int)= 0.00032961 Iteration 4 RMS(Cart)= 0.00000563 RMS(Int)= 0.00032956 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03071 -0.00006 0.00000 -0.00015 -0.00015 2.03056 R2 2.02837 -0.00007 0.00000 -0.00017 -0.00017 2.02820 R3 2.48698 -0.00038 0.00000 -0.00057 -0.00057 2.48641 R4 2.03513 0.00004 0.00000 0.00010 0.00010 2.03523 R5 2.85308 -0.00031 0.00000 -0.00091 -0.00091 2.85217 R6 2.05204 -0.00102 0.00000 -0.00267 -0.00267 2.04937 R7 2.04818 0.00177 0.00000 0.00461 0.00461 2.05279 R8 2.91713 0.00013 0.00000 0.00043 0.00043 2.91755 R9 2.05548 -0.00182 0.00000 -0.00479 -0.00479 2.05069 R10 2.05330 0.00244 0.00000 0.00638 0.00638 2.05968 R11 2.85948 -0.00229 0.00000 -0.00673 -0.00673 2.85275 R12 2.03493 0.00241 0.00000 0.00613 0.00613 2.04106 R13 2.48773 0.00773 0.00000 0.01175 0.01175 2.49948 R14 2.02700 0.00247 0.00000 0.00620 0.00620 2.03321 R15 2.02846 0.00125 0.00000 0.00314 0.00314 2.03160 A1 2.03031 0.00007 0.00000 0.00036 0.00035 2.03067 A2 2.12617 0.00012 0.00000 0.00066 0.00066 2.12682 A3 2.12670 -0.00019 0.00000 -0.00101 -0.00101 2.12569 A4 2.08908 0.00026 0.00000 0.00106 0.00104 2.09011 A5 2.17758 -0.00062 0.00000 -0.00247 -0.00249 2.17509 A6 2.01642 0.00037 0.00000 0.00159 0.00156 2.01798 A7 1.91068 0.00108 0.00000 0.01081 0.01079 1.92147 A8 1.91781 -0.00008 0.00000 -0.00467 -0.00470 1.91310 A9 1.93516 -0.00091 0.00000 -0.00322 -0.00326 1.93189 A10 1.88366 -0.00042 0.00000 -0.00320 -0.00317 1.88049 A11 1.90258 0.00058 0.00000 0.00619 0.00617 1.90876 A12 1.91315 -0.00023 0.00000 -0.00578 -0.00581 1.90734 A13 1.90336 0.00323 0.00000 0.00008 0.00026 1.90363 A14 1.89548 0.00329 0.00000 0.00469 0.00543 1.90091 A15 2.00970 -0.01988 0.00000 -0.08458 -0.08462 1.92509 A16 1.85745 -0.00180 0.00000 0.01121 0.01021 1.86767 A17 1.89290 0.00771 0.00000 0.03227 0.03092 1.92382 A18 1.89907 0.00863 0.00000 0.04320 0.04239 1.94145 A19 1.99502 0.00361 0.00000 0.01466 0.01464 2.00966 A20 2.21334 -0.00689 0.00000 -0.02761 -0.02763 2.18571 A21 2.07482 0.00328 0.00000 0.01293 0.01291 2.08773 A22 2.14356 -0.00141 0.00000 -0.00744 -0.00746 2.13610 A23 2.11524 0.00160 0.00000 0.00844 0.00842 2.12365 A24 2.02439 -0.00019 0.00000 -0.00099 -0.00102 2.02337 D1 -3.14117 -0.00003 0.00000 -0.00223 -0.00222 3.13979 D2 -0.01624 0.00063 0.00000 0.01204 0.01204 -0.00420 D3 0.00275 -0.00007 0.00000 -0.00295 -0.00295 -0.00019 D4 3.12768 0.00059 0.00000 0.01132 0.01132 3.13900 D5 0.00000 -0.00071 0.00000 -0.01492 -0.01493 -0.01493 D6 -2.06579 -0.00080 0.00000 -0.01474 -0.01473 -2.08052 D7 2.09975 0.00014 0.00000 -0.00226 -0.00226 2.09749 D8 3.12555 -0.00007 0.00000 -0.00119 -0.00120 3.12435 D9 1.05976 -0.00016 0.00000 -0.00101 -0.00099 1.05876 D10 -1.05788 0.00078 0.00000 0.01147 0.01147 -1.04642 D11 -0.98067 -0.00176 0.00000 -0.02548 -0.02513 -1.00580 D12 1.03671 -0.00037 0.00000 -0.00958 -0.00983 1.02688 D13 -3.11258 -0.00037 0.00000 -0.00834 -0.00842 -3.12100 D14 1.12389 -0.00062 0.00000 -0.01010 -0.00975 1.11414 D15 3.14127 0.00077 0.00000 0.00580 0.00555 -3.13637 D16 -1.00802 0.00077 0.00000 0.00704 0.00696 -1.00106 D17 -3.10105 -0.00092 0.00000 -0.01369 -0.01335 -3.11440 D18 -1.08367 0.00048 0.00000 0.00222 0.00195 -1.08172 D19 1.05023 0.00047 0.00000 0.00346 0.00336 1.05359 D20 -1.08478 -0.00052 0.00000 -0.01428 -0.01412 -1.09890 D21 2.05449 -0.00106 0.00000 -0.02591 -0.02575 2.02874 D22 3.06089 0.00314 0.00000 0.01954 0.02027 3.08116 D23 -0.08303 0.00260 0.00000 0.00790 0.00864 -0.07439 D24 1.04720 -0.00344 0.00000 -0.03392 -0.03482 1.01238 D25 -2.09672 -0.00398 0.00000 -0.04556 -0.04645 -2.14317 D26 0.52360 -0.01936 0.00000 -0.31359 -0.31359 0.21001 D27 -2.61742 -0.02016 0.00000 -0.32656 -0.32656 -2.94398 D28 -2.62042 -0.01992 0.00000 -0.32570 -0.32570 -2.94612 D29 0.52175 -0.02072 0.00000 -0.33867 -0.33867 0.18308 Item Value Threshold Converged? Maximum Force 0.020721 0.000450 NO RMS Force 0.005924 0.000300 NO Maximum Displacement 0.588572 0.001800 NO RMS Displacement 0.096534 0.001200 NO Predicted change in Energy=-2.132435D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119115 -0.536106 1.019750 2 1 0 1.363409 -0.128187 1.665597 3 1 0 3.137389 -0.386173 1.323997 4 6 0 1.813662 -1.182623 -0.084747 5 1 0 2.598720 -1.576217 -0.708201 6 6 0 0.406847 -1.432607 -0.570940 7 1 0 -0.308861 -1.015770 0.129135 8 1 0 0.226561 -2.502130 -0.631285 9 6 0 0.190067 -0.799719 -1.962377 10 1 0 0.397804 0.263811 -1.904399 11 1 0 0.909111 -1.227414 -2.660956 12 6 0 -1.227560 -1.030015 -2.427375 13 1 0 -1.501476 -2.065059 -2.569625 14 6 0 -2.122217 -0.080929 -2.647086 15 1 0 -1.857857 0.961040 -2.692156 16 1 0 -3.161063 -0.309543 -2.803048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074527 0.000000 3 H 1.073279 1.824898 0.000000 4 C 1.315751 2.092431 2.090729 0.000000 5 H 2.073082 3.042647 2.415823 1.076999 0.000000 6 C 2.503172 2.760184 3.484490 1.509305 2.200857 7 H 2.630274 2.438238 3.701449 2.139788 3.077217 8 H 3.189503 3.493378 4.095524 2.135109 2.547620 9 C 3.561432 3.871676 4.433732 2.511607 2.824450 10 H 3.486176 3.718995 4.283730 2.721757 3.108154 11 H 3.935685 4.487065 4.642495 2.730764 2.605704 12 C 4.829788 4.927355 5.791382 3.841904 4.230167 13 H 5.322593 5.467737 6.284745 4.235971 4.529401 14 C 5.625102 5.545363 6.597433 4.823946 5.318120 15 H 5.642340 5.527475 6.549576 4.987377 5.498620 16 H 6.522683 6.361802 7.530529 5.735792 6.258430 6 7 8 9 10 6 C 0.000000 7 H 1.084480 0.000000 8 H 1.086289 1.753335 0.000000 9 C 1.543903 2.161025 2.161328 0.000000 10 H 2.157783 2.504389 3.049684 1.085179 0.000000 11 H 2.159292 3.051698 2.492055 1.089937 1.748590 12 C 2.505936 2.716607 2.739987 1.509610 2.142264 13 H 2.834861 3.131556 2.633307 2.197988 3.077893 14 C 3.540280 3.445227 3.929685 2.516375 2.649705 15 H 3.918927 3.777148 4.537128 2.797649 2.488914 16 H 4.355865 4.151085 4.582574 3.489566 3.715082 11 12 13 14 15 11 H 0.000000 12 C 2.158446 0.000000 13 H 2.553609 1.080084 0.000000 14 C 3.240921 1.322667 2.080407 0.000000 15 H 3.527948 2.105156 3.049475 1.075926 0.000000 16 H 4.174805 2.097295 2.427046 1.075076 1.823465 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 2.814484 0.629840 -0.002616 2 1 0 2.629514 1.520749 0.568938 3 1 0 3.771593 0.562591 -0.483601 4 6 0 1.916546 -0.325988 -0.108932 5 1 0 2.137171 -1.204157 -0.692087 6 6 0 0.554821 -0.299556 0.541458 7 1 0 0.434624 0.611502 1.117326 8 1 0 0.461049 -1.138301 1.225371 9 6 0 -0.559973 -0.382891 -0.523402 10 1 0 -0.446483 0.440805 -1.220723 11 1 0 -0.435447 -1.303151 -1.093994 12 6 0 -1.917655 -0.326709 0.134220 13 1 0 -2.138093 -1.145980 0.802638 14 6 0 -2.810495 0.633550 -0.039525 15 1 0 -2.719271 1.371529 -0.817139 16 1 0 -3.681024 0.714935 0.586051 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0985350 1.4304472 1.3871300 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4112463111 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= 9.16D-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\anti1 opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 0.021297 0.002413 0.001022 Ang= 2.46 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=4722495. 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) = -231.689569200 A.U. after 11 cycles NFock= 11 Conv=0.88D-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 0.000588372 0.000882818 -0.000196443 2 1 -0.000004728 -0.000299224 0.000136376 3 1 0.000089380 0.000328882 -0.000001717 4 6 -0.000213369 -0.002404733 0.002130082 5 1 -0.000032048 0.000017875 -0.000079939 6 6 0.002570772 0.001229911 0.003267971 7 1 0.000235454 -0.000215984 -0.000649132 8 1 -0.000245015 -0.000274565 -0.000580778 9 6 0.000963897 0.003879502 -0.009371128 10 1 -0.000933910 -0.000621799 0.000562189 11 1 -0.002541300 -0.000782484 0.000869243 12 6 -0.003893852 0.002709233 -0.005159396 13 1 -0.002369398 0.001643081 0.007750870 14 6 0.003805939 -0.004740523 0.000176305 15 1 -0.000386337 -0.000587926 0.008624611 16 1 0.002366144 -0.000764065 -0.007479115 ------------------------------------------------------------------- Cartesian Forces: Max 0.009371128 RMS 0.003014742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008504780 RMS 0.002238888 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= -1.92D-02 DEPred=-2.13D-02 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 6.67D-01 DXNew= 5.0454D-01 2.0000D+00 Trust test= 9.03D-01 RLast= 6.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00592 0.00636 0.01683 0.01708 Eigenvalues --- 0.03178 0.03199 0.03199 0.03714 0.04265 Eigenvalues --- 0.04322 0.05431 0.05454 0.09006 0.09044 Eigenvalues --- 0.12585 0.12606 0.15980 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.21650 0.21973 Eigenvalues --- 0.21999 0.22959 0.28348 0.31023 0.31379 Eigenvalues --- 0.35067 0.35274 0.35290 0.35527 0.36366 Eigenvalues --- 0.36446 0.36654 0.36808 0.36818 0.36943 Eigenvalues --- 0.62925 0.63847 RFO step: Lambda=-2.38755389D-03 EMin= 2.29986355D-03 Quartic linear search produced a step of 0.42571. Iteration 1 RMS(Cart)= 0.07063293 RMS(Int)= 0.00640436 Iteration 2 RMS(Cart)= 0.00677133 RMS(Int)= 0.00016832 Iteration 3 RMS(Cart)= 0.00006239 RMS(Int)= 0.00015648 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03056 -0.00003 -0.00006 -0.00004 -0.00011 2.03045 R2 2.02820 0.00013 -0.00007 0.00057 0.00050 2.02870 R3 2.48641 0.00055 -0.00024 0.00148 0.00123 2.48764 R4 2.03523 0.00002 0.00004 0.00002 0.00006 2.03530 R5 2.85217 0.00079 -0.00039 0.00396 0.00357 2.85575 R6 2.04937 -0.00066 -0.00114 -0.00148 -0.00262 2.04675 R7 2.05279 0.00034 0.00196 -0.00061 0.00136 2.05414 R8 2.91755 0.00435 0.00018 0.02151 0.02169 2.93925 R9 2.05069 -0.00076 -0.00204 -0.00100 -0.00304 2.04765 R10 2.05968 -0.00193 0.00272 -0.01043 -0.00772 2.05196 R11 2.85275 -0.00049 -0.00287 0.00068 -0.00219 2.85056 R12 2.04106 -0.00199 0.00261 -0.01034 -0.00773 2.03334 R13 2.49948 -0.00850 0.00500 -0.02398 -0.01898 2.48050 R14 2.03321 -0.00103 0.00264 -0.00656 -0.00392 2.02929 R15 2.03160 -0.00104 0.00134 -0.00532 -0.00398 2.02762 A1 2.03067 -0.00007 0.00015 -0.00081 -0.00066 2.03000 A2 2.12682 -0.00012 0.00028 -0.00135 -0.00107 2.12576 A3 2.12569 0.00019 -0.00043 0.00216 0.00173 2.12743 A4 2.09011 -0.00030 0.00044 -0.00216 -0.00182 2.08830 A5 2.17509 0.00073 -0.00106 0.00580 0.00464 2.17973 A6 2.01798 -0.00043 0.00067 -0.00360 -0.00303 2.01495 A7 1.92147 -0.00059 0.00460 -0.00347 0.00113 1.92260 A8 1.91310 -0.00092 -0.00200 -0.00187 -0.00382 1.90928 A9 1.93189 0.00333 -0.00139 0.02441 0.02300 1.95490 A10 1.88049 0.00055 -0.00135 -0.00063 -0.00205 1.87844 A11 1.90876 -0.00120 0.00263 -0.01113 -0.00861 1.90014 A12 1.90734 -0.00126 -0.00247 -0.00810 -0.01061 1.89673 A13 1.90363 -0.00098 0.00011 0.00023 0.00036 1.90399 A14 1.90091 -0.00022 0.00231 -0.00295 -0.00026 1.90065 A15 1.92509 0.00224 -0.03602 0.05067 0.01462 1.93971 A16 1.86767 0.00113 0.00435 0.00934 0.01323 1.88090 A17 1.92382 -0.00034 0.01316 -0.01231 0.00022 1.92403 A18 1.94145 -0.00187 0.01804 -0.04573 -0.02801 1.91344 A19 2.00966 0.00140 0.00623 0.00370 0.00986 2.01952 A20 2.18571 -0.00160 -0.01176 0.00207 -0.00977 2.17594 A21 2.08773 0.00020 0.00550 -0.00597 -0.00055 2.08717 A22 2.13610 -0.00139 -0.00318 -0.00855 -0.01183 2.12427 A23 2.12365 0.00027 0.00358 -0.00153 0.00195 2.12560 A24 2.02337 0.00113 -0.00043 0.01040 0.00986 2.03323 D1 3.13979 0.00005 -0.00095 -0.00149 -0.00244 3.13735 D2 -0.00420 0.00051 0.00513 0.01754 0.02267 0.01847 D3 -0.00019 0.00002 -0.00125 -0.00243 -0.00369 -0.00388 D4 3.13900 0.00047 0.00482 0.01660 0.02143 -3.12276 D5 -0.01493 -0.00056 -0.00636 -0.02989 -0.03629 -0.05123 D6 -2.08052 -0.00031 -0.00627 -0.02590 -0.03214 -2.11266 D7 2.09749 -0.00027 -0.00096 -0.03017 -0.03111 2.06638 D8 3.12435 -0.00012 -0.00051 -0.01156 -0.01212 3.11223 D9 1.05876 0.00013 -0.00042 -0.00757 -0.00798 1.05079 D10 -1.04642 0.00017 0.00488 -0.01184 -0.00694 -1.05335 D11 -1.00580 -0.00043 -0.01070 -0.03221 -0.04275 -1.04855 D12 1.02688 0.00025 -0.00419 -0.02256 -0.02686 1.00002 D13 -3.12100 -0.00079 -0.00358 -0.04894 -0.05258 3.10961 D14 1.11414 0.00018 -0.00415 -0.02816 -0.03220 1.08194 D15 -3.13637 0.00086 0.00236 -0.01852 -0.01630 3.13051 D16 -1.00106 -0.00017 0.00296 -0.04490 -0.04202 -1.04308 D17 -3.11440 -0.00058 -0.00568 -0.04008 -0.04557 3.12322 D18 -1.08172 0.00010 0.00083 -0.03043 -0.02967 -1.11139 D19 1.05359 -0.00094 0.00143 -0.05681 -0.05539 0.99820 D20 -1.09890 -0.00008 -0.00601 -0.00223 -0.00812 -1.10702 D21 2.02874 -0.00047 -0.01096 -0.01931 -0.03020 1.99854 D22 3.08116 -0.00008 0.00863 -0.02726 -0.01829 3.06287 D23 -0.07439 -0.00047 0.00368 -0.04435 -0.04037 -0.11476 D24 1.01238 -0.00008 -0.01482 -0.00213 -0.01735 0.99503 D25 -2.14317 -0.00047 -0.01977 -0.01922 -0.03943 -2.18260 D26 0.21001 -0.00709 -0.13350 -0.05742 -0.19095 0.01905 D27 -2.94398 -0.00655 -0.13902 -0.02541 -0.16446 -3.10845 D28 -2.94612 -0.00749 -0.13865 -0.07514 -0.21376 3.12331 D29 0.18308 -0.00695 -0.14417 -0.04313 -0.18727 -0.00419 Item Value Threshold Converged? Maximum Force 0.008505 0.000450 NO RMS Force 0.002239 0.000300 NO Maximum Displacement 0.372434 0.001800 NO RMS Displacement 0.071585 0.001200 NO Predicted change in Energy=-3.181946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.148914 -0.534014 1.016018 2 1 0 1.409468 -0.084812 1.653137 3 1 0 3.172999 -0.404983 1.311136 4 6 0 1.816369 -1.204974 -0.066638 5 1 0 2.586442 -1.637854 -0.682757 6 6 0 0.401503 -1.408255 -0.557090 7 1 0 -0.301639 -0.966414 0.138223 8 1 0 0.187277 -2.472623 -0.610100 9 6 0 0.177072 -0.784394 -1.964088 10 1 0 0.370869 0.280556 -1.914574 11 1 0 0.889289 -1.218836 -2.659129 12 6 0 -1.227261 -1.037039 -2.453421 13 1 0 -1.489026 -2.069162 -2.608230 14 6 0 -2.127128 -0.102933 -2.655096 15 1 0 -1.907858 0.936044 -2.495073 16 1 0 -3.123638 -0.337949 -2.976036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074469 0.000000 3 H 1.073543 1.824697 0.000000 4 C 1.316404 2.092357 2.092533 0.000000 5 H 2.072614 3.041974 2.416532 1.077032 0.000000 6 C 2.508469 2.766333 3.489702 1.511195 2.200560 7 H 2.638694 2.449505 3.709992 2.141223 3.076662 8 H 3.201638 3.509649 4.108628 2.134531 2.541281 9 C 3.582162 3.884911 4.454955 2.542538 2.859242 10 H 3.523257 3.733731 4.327483 2.776894 3.179062 11 H 3.944914 4.489124 4.651956 2.753303 2.638551 12 C 4.867094 4.972212 5.825262 3.871513 4.247418 13 H 5.359707 5.522514 6.313905 4.258185 4.528014 14 C 5.652207 5.573931 6.626732 4.844148 5.335151 15 H 5.562934 5.408738 6.488505 4.934685 5.487091 16 H 6.616249 6.484009 7.617872 5.798275 6.289188 6 7 8 9 10 6 C 0.000000 7 H 1.083094 0.000000 8 H 1.087006 1.751482 0.000000 9 C 1.555382 2.163794 2.164141 0.000000 10 H 2.166976 2.494229 3.052107 1.083572 0.000000 11 H 2.166190 3.050770 2.502663 1.085853 1.752512 12 C 2.527201 2.752886 2.731237 1.508452 2.140195 13 H 2.866718 3.188878 2.639185 2.200325 3.075962 14 C 3.535458 3.446830 3.892802 2.500243 2.633520 15 H 3.818987 3.624022 4.422864 2.754775 2.441156 16 H 4.407207 4.249383 4.595285 3.481097 3.704164 11 12 13 14 15 11 H 0.000000 12 C 2.134279 0.000000 13 H 2.526267 1.075995 0.000000 14 C 3.216213 1.312626 2.067710 0.000000 15 H 3.534750 2.087584 3.036361 1.073853 0.000000 16 H 4.120676 2.087606 2.409219 1.072971 1.825515 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 2.836426 0.611289 -0.012436 2 1 0 2.657516 1.521794 0.529280 3 1 0 3.793983 0.521736 -0.489467 4 6 0 1.930601 -0.341012 -0.086764 5 1 0 2.145145 -1.238239 -0.642600 6 6 0 0.555767 -0.276869 0.537278 7 1 0 0.442661 0.643264 1.097325 8 1 0 0.436615 -1.102886 1.233757 9 6 0 -0.572994 -0.358329 -0.529715 10 1 0 -0.471620 0.473187 -1.217052 11 1 0 -0.453378 -1.275246 -1.098951 12 6 0 -1.935535 -0.337495 0.117183 13 1 0 -2.159117 -1.169725 0.761519 14 6 0 -2.815745 0.625602 -0.026559 15 1 0 -2.621451 1.479795 -0.647659 16 1 0 -3.761476 0.607206 0.479921 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4030341 1.4167648 1.3732885 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1684882257 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= 9.25D-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\anti1 opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003467 0.000387 0.001381 Ang= -0.43 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=4722403. 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) = -231.692500552 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000426120 0.000010934 -0.000393153 2 1 -0.000049939 0.000115631 0.000020816 3 1 -0.000122397 -0.000368784 0.000039940 4 6 -0.000554917 0.001047179 -0.001820066 5 1 0.000058212 -0.000342182 0.000169547 6 6 0.000481217 -0.000123869 0.000068820 7 1 -0.000277096 0.000118801 0.000299497 8 1 -0.000172250 -0.000028484 -0.000223301 9 6 0.000772323 -0.000394919 0.001442583 10 1 0.000090195 0.000028160 0.000101375 11 1 0.000739099 -0.000235943 -0.000145512 12 6 0.002464730 -0.002729555 0.001995203 13 1 0.000483103 -0.000858098 -0.000660416 14 6 -0.003137543 0.002693293 0.000337330 15 1 -0.000129184 0.000718613 -0.000581303 16 1 -0.000219435 0.000349224 -0.000651361 ------------------------------------------------------------------- Cartesian Forces: Max 0.003137543 RMS 0.000988993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005204027 RMS 0.000829663 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.93D-03 DEPred=-3.18D-03 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 8.4853D-01 1.2422D+00 Trust test= 9.21D-01 RLast= 4.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00593 0.00634 0.01685 0.01719 Eigenvalues --- 0.03188 0.03198 0.03207 0.03730 0.04137 Eigenvalues --- 0.04274 0.05433 0.05442 0.09150 0.09200 Eigenvalues --- 0.12661 0.12746 0.15984 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16059 0.21842 0.21997 Eigenvalues --- 0.22038 0.23118 0.28633 0.31029 0.31470 Eigenvalues --- 0.35067 0.35278 0.35331 0.35526 0.36366 Eigenvalues --- 0.36491 0.36654 0.36807 0.36824 0.36996 Eigenvalues --- 0.62924 0.65664 RFO step: Lambda=-1.98373627D-04 EMin= 2.30450230D-03 Quartic linear search produced a step of -0.04649. Iteration 1 RMS(Cart)= 0.02560930 RMS(Int)= 0.00027014 Iteration 2 RMS(Cart)= 0.00037516 RMS(Int)= 0.00003272 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00010 0.00001 0.00024 0.00025 2.03070 R2 2.02870 -0.00015 -0.00002 -0.00035 -0.00037 2.02833 R3 2.48764 -0.00055 -0.00006 -0.00073 -0.00079 2.48686 R4 2.03530 0.00008 0.00000 0.00022 0.00022 2.03551 R5 2.85575 -0.00161 -0.00017 -0.00459 -0.00475 2.85099 R6 2.04675 0.00042 0.00012 0.00096 0.00108 2.04783 R7 2.05414 0.00007 -0.00006 0.00025 0.00019 2.05434 R8 2.93925 -0.00199 -0.00101 -0.00502 -0.00603 2.93322 R9 2.04765 0.00005 0.00014 -0.00006 0.00008 2.04774 R10 2.05196 0.00067 0.00036 0.00115 0.00151 2.05347 R11 2.85056 0.00033 0.00010 0.00091 0.00101 2.85157 R12 2.03334 0.00080 0.00036 0.00143 0.00179 2.03513 R13 2.48050 0.00520 0.00088 0.00630 0.00718 2.48768 R14 2.02929 0.00058 0.00018 0.00113 0.00132 2.03061 R15 2.02762 0.00032 0.00018 0.00049 0.00068 2.02830 A1 2.03000 0.00007 0.00003 0.00039 0.00041 2.03042 A2 2.12576 0.00011 0.00005 0.00054 0.00059 2.12634 A3 2.12743 -0.00018 -0.00008 -0.00093 -0.00101 2.12641 A4 2.08830 0.00027 0.00008 0.00108 0.00114 2.08944 A5 2.17973 -0.00061 -0.00022 -0.00219 -0.00243 2.17731 A6 2.01495 0.00034 0.00014 0.00134 0.00146 2.01641 A7 1.92260 0.00070 -0.00005 0.00290 0.00284 1.92544 A8 1.90928 0.00075 0.00018 0.00298 0.00314 1.91242 A9 1.95490 -0.00218 -0.00107 -0.00845 -0.00952 1.94538 A10 1.87844 -0.00028 0.00010 0.00155 0.00164 1.88008 A11 1.90014 0.00059 0.00040 0.00112 0.00152 1.90166 A12 1.89673 0.00048 0.00049 0.00025 0.00074 1.89747 A13 1.90399 -0.00009 -0.00002 -0.00089 -0.00091 1.90308 A14 1.90065 -0.00028 0.00001 -0.00278 -0.00277 1.89787 A15 1.93971 0.00007 -0.00068 0.00251 0.00183 1.94154 A16 1.88090 0.00000 -0.00062 0.00035 -0.00027 1.88063 A17 1.92403 0.00008 -0.00001 0.00127 0.00126 1.92530 A18 1.91344 0.00021 0.00130 -0.00057 0.00073 1.91417 A19 2.01952 -0.00066 -0.00046 -0.00282 -0.00339 2.01613 A20 2.17594 0.00033 0.00045 0.00114 0.00149 2.17743 A21 2.08717 0.00035 0.00003 0.00250 0.00242 2.08959 A22 2.12427 0.00035 0.00055 0.00132 0.00176 2.12603 A23 2.12560 0.00022 -0.00009 0.00147 0.00128 2.12688 A24 2.03323 -0.00056 -0.00046 -0.00248 -0.00304 2.03019 D1 3.13735 0.00007 0.00011 0.00528 0.00540 -3.14044 D2 0.01847 -0.00021 -0.00105 -0.00804 -0.00910 0.00938 D3 -0.00388 -0.00015 0.00017 -0.00129 -0.00111 -0.00499 D4 -3.12276 -0.00043 -0.00100 -0.01461 -0.01561 -3.13837 D5 -0.05123 0.00026 0.00169 -0.01132 -0.00963 -0.06085 D6 -2.11266 -0.00027 0.00149 -0.01674 -0.01525 -2.12791 D7 2.06638 0.00003 0.00145 -0.01359 -0.01215 2.05423 D8 3.11223 0.00000 0.00056 -0.02414 -0.02357 3.08865 D9 1.05079 -0.00054 0.00037 -0.02956 -0.02920 1.02159 D10 -1.05335 -0.00024 0.00032 -0.02642 -0.02609 -1.07945 D11 -1.04855 0.00004 0.00199 -0.02739 -0.02541 -1.07396 D12 1.00002 -0.00017 0.00125 -0.02906 -0.02780 0.97222 D13 3.10961 -0.00005 0.00244 -0.03001 -0.02757 3.08205 D14 1.08194 -0.00009 0.00150 -0.02851 -0.02702 1.05492 D15 3.13051 -0.00030 0.00076 -0.03018 -0.02941 3.10110 D16 -1.04308 -0.00018 0.00195 -0.03113 -0.02917 -1.07225 D17 3.12322 0.00016 0.00212 -0.02591 -0.02379 3.09942 D18 -1.11139 -0.00005 0.00138 -0.02757 -0.02619 -1.13759 D19 0.99820 0.00007 0.00258 -0.02852 -0.02595 0.97225 D20 -1.10702 -0.00022 0.00038 -0.01592 -0.01553 -1.12255 D21 1.99854 0.00030 0.00140 0.01063 0.01202 2.01056 D22 3.06287 -0.00020 0.00085 -0.01732 -0.01646 3.04642 D23 -0.11476 0.00031 0.00188 0.00923 0.01109 -0.10366 D24 0.99503 -0.00038 0.00081 -0.01817 -0.01734 0.97769 D25 -2.18260 0.00013 0.00183 0.00839 0.01021 -2.17239 D26 0.01905 0.00024 0.00888 -0.01115 -0.00230 0.01675 D27 -3.10845 -0.00076 0.00765 -0.03859 -0.03096 -3.13941 D28 3.12331 0.00075 0.00994 0.01626 0.02622 -3.13366 D29 -0.00419 -0.00025 0.00871 -0.01117 -0.00244 -0.00664 Item Value Threshold Converged? Maximum Force 0.005204 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.083269 0.001800 NO RMS Displacement 0.025584 0.001200 NO Predicted change in Energy=-1.072681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.161898 -0.535567 1.002980 2 1 0 1.432929 -0.066945 1.638402 3 1 0 3.188884 -0.426102 1.295193 4 6 0 1.814068 -1.212263 -0.070762 5 1 0 2.573297 -1.669286 -0.683091 6 6 0 0.394409 -1.404183 -0.543887 7 1 0 -0.299881 -0.958270 0.158575 8 1 0 0.170219 -2.466352 -0.601674 9 6 0 0.171789 -0.771257 -1.943581 10 1 0 0.352507 0.295406 -1.881986 11 1 0 0.896892 -1.190725 -2.635740 12 6 0 -1.225201 -1.037567 -2.448097 13 1 0 -1.463773 -2.072060 -2.628962 14 6 0 -2.135394 -0.110802 -2.661706 15 1 0 -1.931360 0.931621 -2.499281 16 1 0 -3.117630 -0.353291 -3.020100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074599 0.000000 3 H 1.073346 1.824874 0.000000 4 C 1.315988 2.092430 2.091412 0.000000 5 H 2.073018 3.042576 2.416209 1.077147 0.000000 6 C 2.504258 2.762085 3.485391 1.508679 2.199366 7 H 2.636674 2.446830 3.707639 2.141468 3.077189 8 H 3.204626 3.517034 4.107683 2.134677 2.533125 9 C 3.563468 3.862271 4.439781 2.529628 2.857015 10 H 3.505344 3.700235 4.319731 2.773041 3.198323 11 H 3.907653 4.451798 4.614121 2.724112 2.617669 12 C 4.861520 4.970638 5.819817 3.862564 4.235907 13 H 5.356986 5.533694 6.305188 4.245925 4.499619 14 C 5.663662 5.588003 6.641115 4.850201 5.339996 15 H 5.583299 5.425495 6.516007 4.951987 5.509555 16 H 6.640167 6.518530 7.641936 5.810170 6.291272 6 7 8 9 10 6 C 0.000000 7 H 1.083665 0.000000 8 H 1.087108 1.753077 0.000000 9 C 1.552191 2.162523 2.161958 0.000000 10 H 2.163531 2.482177 3.049547 1.083616 0.000000 11 H 2.161921 3.048687 2.508526 1.086652 1.753022 12 C 2.526571 2.767173 2.719909 1.508986 2.141603 13 H 2.871661 3.219555 2.633495 2.199295 3.075994 14 C 3.543711 3.470057 3.886927 2.504994 2.638678 15 H 3.832590 3.646589 4.423095 2.762577 2.449872 16 H 4.423847 4.290651 4.596060 3.486239 3.709173 11 12 13 14 15 11 H 0.000000 12 C 2.135872 0.000000 13 H 2.519829 1.076942 0.000000 14 C 3.218954 1.316424 2.073326 0.000000 15 H 3.538642 2.092602 3.042623 1.074550 0.000000 16 H 4.118910 2.092058 2.417106 1.073329 1.824689 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 2.836479 0.603851 -0.009058 2 1 0 2.660566 1.512786 0.536521 3 1 0 3.796695 0.508973 -0.479224 4 6 0 1.927019 -0.343814 -0.090544 5 1 0 2.139988 -1.241926 -0.645777 6 6 0 0.557843 -0.278209 0.539667 7 1 0 0.453307 0.631824 1.118666 8 1 0 0.428209 -1.118293 1.217353 9 6 0 -0.563653 -0.325411 -0.532394 10 1 0 -0.464858 0.533713 -1.185363 11 1 0 -0.431009 -1.218323 -1.137311 12 6 0 -1.930505 -0.343167 0.106699 13 1 0 -2.152766 -1.212291 0.702541 14 6 0 -2.827174 0.613266 -0.012437 15 1 0 -2.643633 1.491282 -0.604095 16 1 0 -3.786544 0.553151 0.465089 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5891811 1.4149784 1.3731177 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2273287916 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\anti1 opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011386 0.000181 -0.000550 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=4722405. 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) = -231.692578798 A.U. after 10 cycles NFock= 10 Conv=0.90D-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 0.000176499 0.000033074 0.000120405 2 1 0.000012742 -0.000009624 -0.000041168 3 1 0.000045719 0.000251020 -0.000094124 4 6 -0.000174523 -0.000541309 0.000365093 5 1 -0.000037644 0.000049118 0.000033735 6 6 0.000152908 0.000295865 -0.000310838 7 1 0.000037139 -0.000202544 0.000087910 8 1 0.000065662 0.000071613 0.000056573 9 6 -0.000545531 -0.000091850 0.000733332 10 1 0.000071329 -0.000004178 -0.000045597 11 1 -0.000062258 0.000006041 -0.000245150 12 6 0.000138847 0.000560426 -0.001012356 13 1 -0.000161214 -0.000062165 0.000275999 14 6 0.000532637 -0.000274088 -0.000665040 15 1 -0.000053381 -0.000007639 0.000271743 16 1 -0.000198930 -0.000073759 0.000469482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012356 RMS 0.000301981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592953 RMS 0.000170665 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -7.82D-05 DEPred=-1.07D-04 R= 7.29D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.4270D+00 3.3681D-01 Trust test= 7.29D-01 RLast= 1.12D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00235 0.00578 0.00595 0.01699 0.01953 Eigenvalues --- 0.03198 0.03199 0.03704 0.03944 0.04192 Eigenvalues --- 0.04278 0.05425 0.05492 0.09140 0.09254 Eigenvalues --- 0.12681 0.12695 0.15976 0.15986 0.16000 Eigenvalues --- 0.16000 0.16002 0.16048 0.21019 0.21910 Eigenvalues --- 0.22027 0.23544 0.28854 0.31032 0.31417 Eigenvalues --- 0.35067 0.35252 0.35300 0.35537 0.36369 Eigenvalues --- 0.36440 0.36657 0.36811 0.36818 0.36928 Eigenvalues --- 0.62912 0.65179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.80257879D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79188 0.20812 Iteration 1 RMS(Cart)= 0.00820405 RMS(Int)= 0.00002682 Iteration 2 RMS(Cart)= 0.00004202 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03070 -0.00004 -0.00005 0.00000 -0.00005 2.03064 R2 2.02833 0.00004 0.00008 -0.00003 0.00005 2.02838 R3 2.48686 0.00019 0.00016 -0.00002 0.00015 2.48700 R4 2.03551 -0.00007 -0.00004 -0.00008 -0.00012 2.03539 R5 2.85099 0.00011 0.00099 -0.00123 -0.00024 2.85075 R6 2.04783 -0.00005 -0.00022 0.00024 0.00002 2.04785 R7 2.05434 -0.00009 -0.00004 -0.00013 -0.00017 2.05416 R8 2.93322 0.00026 0.00125 -0.00135 -0.00009 2.93313 R9 2.04774 0.00001 -0.00002 0.00005 0.00004 2.04777 R10 2.05347 0.00011 -0.00031 0.00080 0.00049 2.05396 R11 2.85157 -0.00004 -0.00021 0.00021 0.00000 2.85157 R12 2.03513 0.00005 -0.00037 0.00074 0.00037 2.03550 R13 2.48768 -0.00046 -0.00149 0.00185 0.00036 2.48804 R14 2.03061 0.00002 -0.00027 0.00051 0.00023 2.03084 R15 2.02830 0.00004 -0.00014 0.00034 0.00020 2.02850 A1 2.03042 -0.00002 -0.00009 0.00004 -0.00005 2.03037 A2 2.12634 -0.00006 -0.00012 -0.00008 -0.00021 2.12614 A3 2.12641 0.00008 0.00021 0.00006 0.00027 2.12668 A4 2.08944 -0.00011 -0.00024 -0.00006 -0.00030 2.08915 A5 2.17731 0.00019 0.00050 -0.00015 0.00035 2.17766 A6 2.01641 -0.00008 -0.00030 0.00018 -0.00013 2.01628 A7 1.92544 -0.00009 -0.00059 0.00035 -0.00024 1.92519 A8 1.91242 -0.00008 -0.00065 0.00056 -0.00009 1.91234 A9 1.94538 0.00011 0.00198 -0.00261 -0.00063 1.94475 A10 1.88008 -0.00005 -0.00034 -0.00027 -0.00061 1.87947 A11 1.90166 0.00005 -0.00032 0.00109 0.00077 1.90244 A12 1.89747 0.00006 -0.00015 0.00097 0.00081 1.89829 A13 1.90308 -0.00016 0.00019 -0.00049 -0.00030 1.90279 A14 1.89787 0.00001 0.00058 -0.00027 0.00031 1.89818 A15 1.94154 0.00056 -0.00038 0.00245 0.00207 1.94361 A16 1.88063 0.00003 0.00006 -0.00092 -0.00087 1.87977 A17 1.92530 -0.00013 -0.00026 0.00022 -0.00005 1.92525 A18 1.91417 -0.00032 -0.00015 -0.00110 -0.00125 1.91292 A19 2.01613 0.00004 0.00070 -0.00094 -0.00022 2.01591 A20 2.17743 0.00002 -0.00031 0.00050 0.00019 2.17762 A21 2.08959 -0.00006 -0.00050 0.00040 -0.00009 2.08950 A22 2.12603 -0.00003 -0.00037 0.00051 0.00015 2.12618 A23 2.12688 0.00000 -0.00027 0.00043 0.00017 2.12705 A24 2.03019 0.00003 0.00063 -0.00086 -0.00023 2.02996 D1 -3.14044 -0.00011 -0.00112 -0.00326 -0.00439 3.13836 D2 0.00938 0.00009 0.00189 0.00135 0.00324 0.01262 D3 -0.00499 0.00013 0.00023 0.00060 0.00083 -0.00416 D4 -3.13837 0.00033 0.00325 0.00521 0.00846 -3.12990 D5 -0.06085 -0.00025 0.00200 -0.01795 -0.01595 -0.07680 D6 -2.12791 -0.00009 0.00317 -0.01818 -0.01500 -2.14292 D7 2.05423 -0.00018 0.00253 -0.01809 -0.01556 2.03867 D8 3.08865 -0.00006 0.00491 -0.01351 -0.00861 3.08005 D9 1.02159 0.00010 0.00608 -0.01374 -0.00766 1.01393 D10 -1.07945 0.00001 0.00543 -0.01365 -0.00822 -1.08766 D11 -1.07396 0.00007 0.00529 -0.00082 0.00447 -1.06949 D12 0.97222 0.00002 0.00579 -0.00234 0.00344 0.97566 D13 3.08205 -0.00002 0.00574 -0.00235 0.00339 3.08544 D14 1.05492 0.00006 0.00562 -0.00134 0.00428 1.05921 D15 3.10110 0.00001 0.00612 -0.00286 0.00326 3.10436 D16 -1.07225 -0.00002 0.00607 -0.00287 0.00320 -1.06905 D17 3.09942 0.00006 0.00495 -0.00051 0.00444 3.10386 D18 -1.13759 0.00001 0.00545 -0.00204 0.00341 -1.13418 D19 0.97225 -0.00002 0.00540 -0.00205 0.00336 0.97560 D20 -1.12255 0.00013 0.00323 0.00365 0.00688 -1.11567 D21 2.01056 -0.00016 -0.00250 -0.00122 -0.00372 2.00684 D22 3.04642 0.00006 0.00342 0.00248 0.00590 3.05232 D23 -0.10366 -0.00024 -0.00231 -0.00239 -0.00469 -0.10835 D24 0.97769 0.00029 0.00361 0.00416 0.00776 0.98545 D25 -2.17239 0.00000 -0.00212 -0.00071 -0.00283 -2.17522 D26 0.01675 -0.00009 0.00048 -0.00001 0.00048 0.01723 D27 -3.13941 0.00059 0.00644 0.00734 0.01379 -3.12562 D28 -3.13366 -0.00039 -0.00546 -0.00507 -0.01053 3.13899 D29 -0.00664 0.00029 0.00051 0.00227 0.00278 -0.00386 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.023983 0.001800 NO RMS Displacement 0.008205 0.001200 NO Predicted change in Energy=-1.619275D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.158005 -0.530088 0.999159 2 1 0 1.427608 -0.055334 1.628310 3 1 0 3.184669 -0.413411 1.289809 4 6 0 1.812313 -1.217620 -0.068467 5 1 0 2.573212 -1.677078 -0.676774 6 6 0 0.394177 -1.411475 -0.544958 7 1 0 -0.302432 -0.970271 0.158194 8 1 0 0.172809 -2.473929 -0.606549 9 6 0 0.173474 -0.773649 -1.942676 10 1 0 0.356016 0.292490 -1.877189 11 1 0 0.899017 -1.191220 -2.635925 12 6 0 -1.222522 -1.035664 -2.452165 13 1 0 -1.464241 -2.069885 -2.631571 14 6 0 -2.132230 -0.107039 -2.660868 15 1 0 -1.928364 0.934307 -2.490688 16 1 0 -3.117859 -0.347776 -3.011358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074571 0.000000 3 H 1.073373 1.824847 0.000000 4 C 1.316065 2.092357 2.091656 0.000000 5 H 2.072857 3.042347 2.416233 1.077083 0.000000 6 C 2.504442 2.762280 3.485591 1.508554 2.199117 7 H 2.637183 2.447732 3.708169 2.141192 3.076699 8 H 3.209021 3.524020 4.112567 2.134436 2.530185 9 C 3.556976 3.852373 4.432384 2.528945 2.859621 10 H 3.492446 3.682094 4.304585 2.769966 3.199399 11 H 3.903330 4.444474 4.608750 2.725188 2.622453 12 C 4.857490 4.963317 5.814886 3.863334 4.239224 13 H 5.354796 5.528815 6.303450 4.246371 4.502949 14 C 5.655164 5.574242 6.631072 4.849057 5.342549 15 H 5.569730 5.404450 6.500123 4.948798 5.511243 16 H 6.629647 6.501793 7.630609 5.807223 6.293300 6 7 8 9 10 6 C 0.000000 7 H 1.083673 0.000000 8 H 1.087017 1.752619 0.000000 9 C 1.552143 2.163053 2.162450 0.000000 10 H 2.163283 2.484130 3.049781 1.083634 0.000000 11 H 2.162295 3.049491 2.508204 1.086909 1.752691 12 C 2.528317 2.768540 2.724308 1.508985 2.141581 13 H 2.870744 3.215857 2.635128 2.199298 3.076238 14 C 3.544201 3.469933 3.890450 2.505282 2.639155 15 H 3.831808 3.645222 4.425040 2.763178 2.450857 16 H 4.421423 4.284879 4.596970 3.486592 3.709998 11 12 13 14 15 11 H 0.000000 12 C 2.135156 0.000000 13 H 2.521320 1.077138 0.000000 14 C 3.219398 1.316613 2.073603 0.000000 15 H 3.540203 2.092960 3.043094 1.074674 0.000000 16 H 4.121607 2.092413 2.417509 1.073435 1.824755 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 2.830682 0.609287 -0.006858 2 1 0 2.649138 1.515445 0.541431 3 1 0 3.788977 0.524737 -0.482937 4 6 0 1.927800 -0.344691 -0.089062 5 1 0 2.144848 -1.237923 -0.650429 6 6 0 0.557933 -0.289286 0.540329 7 1 0 0.452407 0.612012 1.132675 8 1 0 0.428418 -1.138914 1.205884 9 6 0 -0.561532 -0.321701 -0.534331 10 1 0 -0.459213 0.544654 -1.177155 11 1 0 -0.429389 -1.207574 -1.150074 12 6 0 -1.930952 -0.345090 0.099054 13 1 0 -2.154274 -1.218287 0.688869 14 6 0 -2.824478 0.615897 -0.008572 15 1 0 -2.636366 1.502452 -0.586116 16 1 0 -3.781261 0.556905 0.474490 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5055623 1.4178358 1.3748495 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2461633839 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\anti1 opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004709 0.000119 -0.000127 Ang= -0.54 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=4722433. 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) = -231.692596258 A.U. after 9 cycles NFock= 9 Conv=0.44D-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 0.000087763 0.000220117 -0.000101112 2 1 -0.000010514 -0.000091843 0.000054240 3 1 0.000008112 0.000019604 0.000010382 4 6 0.000071268 -0.000032105 0.000080820 5 1 -0.000013592 -0.000104139 0.000088229 6 6 -0.000117618 -0.000025495 -0.000039012 7 1 0.000009504 -0.000093733 0.000010311 8 1 -0.000010870 0.000029208 -0.000037476 9 6 -0.000109840 0.000057212 -0.000078287 10 1 0.000020368 0.000001120 -0.000015347 11 1 -0.000010063 0.000041777 -0.000013928 12 6 -0.000397748 0.000404066 -0.000015939 13 1 -0.000034428 0.000106724 -0.000061554 14 6 0.000378456 -0.000421687 0.000201493 15 1 0.000069483 -0.000072034 -0.000069113 16 1 0.000059721 -0.000038794 -0.000013706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421687 RMS 0.000135492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000745167 RMS 0.000102335 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.75D-05 DEPred=-1.62D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.07D-02 DXNew= 1.4270D+00 1.2202D-01 Trust test= 1.08D+00 RLast= 4.07D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00236 0.00391 0.00594 0.01694 0.01977 Eigenvalues --- 0.03179 0.03205 0.03692 0.04176 0.04247 Eigenvalues --- 0.04741 0.05420 0.05469 0.09152 0.09278 Eigenvalues --- 0.12674 0.12726 0.15984 0.15994 0.16000 Eigenvalues --- 0.16000 0.16004 0.16155 0.21219 0.21921 Eigenvalues --- 0.22030 0.23822 0.28823 0.31040 0.31603 Eigenvalues --- 0.35067 0.35250 0.35311 0.35528 0.36367 Eigenvalues --- 0.36505 0.36657 0.36811 0.36827 0.37043 Eigenvalues --- 0.62944 0.68614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.33236508D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06800 -0.07709 0.00909 Iteration 1 RMS(Cart)= 0.00728492 RMS(Int)= 0.00001901 Iteration 2 RMS(Cart)= 0.00002952 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03064 0.00000 -0.00001 0.00000 -0.00001 2.03064 R2 2.02838 0.00001 0.00001 0.00003 0.00003 2.02841 R3 2.48700 0.00007 0.00002 0.00011 0.00012 2.48713 R4 2.03539 -0.00002 -0.00001 -0.00006 -0.00007 2.03532 R5 2.85075 0.00018 0.00003 0.00030 0.00032 2.85108 R6 2.04785 -0.00004 -0.00001 -0.00005 -0.00006 2.04778 R7 2.05416 -0.00002 -0.00001 -0.00009 -0.00011 2.05406 R8 2.93313 0.00010 0.00005 0.00001 0.00006 2.93318 R9 2.04777 0.00000 0.00000 0.00002 0.00002 2.04779 R10 2.05396 -0.00001 0.00002 0.00015 0.00017 2.05413 R11 2.85157 -0.00008 -0.00001 -0.00023 -0.00024 2.85133 R12 2.03550 -0.00008 0.00001 -0.00007 -0.00006 2.03543 R13 2.48804 -0.00075 -0.00004 -0.00081 -0.00085 2.48719 R14 2.03084 -0.00007 0.00000 -0.00007 -0.00007 2.03077 R15 2.02850 -0.00004 0.00001 -0.00004 -0.00004 2.02846 A1 2.03037 -0.00001 -0.00001 -0.00003 -0.00004 2.03033 A2 2.12614 -0.00002 -0.00002 -0.00015 -0.00017 2.12597 A3 2.12668 0.00003 0.00003 0.00018 0.00021 2.12688 A4 2.08915 -0.00004 -0.00003 -0.00021 -0.00024 2.08891 A5 2.17766 0.00006 0.00005 0.00022 0.00027 2.17793 A6 2.01628 -0.00002 -0.00002 -0.00004 -0.00006 2.01622 A7 1.92519 -0.00001 -0.00004 -0.00004 -0.00008 1.92511 A8 1.91234 0.00002 -0.00003 0.00057 0.00053 1.91287 A9 1.94475 0.00000 0.00004 -0.00062 -0.00058 1.94417 A10 1.87947 -0.00002 -0.00006 -0.00041 -0.00047 1.87900 A11 1.90244 0.00000 0.00004 0.00017 0.00021 1.90264 A12 1.89829 0.00000 0.00005 0.00035 0.00040 1.89869 A13 1.90279 0.00000 -0.00001 -0.00013 -0.00014 1.90264 A14 1.89818 0.00002 0.00005 0.00022 0.00027 1.89845 A15 1.94361 0.00000 0.00012 0.00050 0.00062 1.94423 A16 1.87977 -0.00002 -0.00006 -0.00051 -0.00057 1.87920 A17 1.92525 0.00000 -0.00001 -0.00003 -0.00004 1.92521 A18 1.91292 0.00000 -0.00009 -0.00008 -0.00017 1.91275 A19 2.01591 0.00010 0.00002 0.00044 0.00046 2.01637 A20 2.17762 -0.00005 0.00000 -0.00014 -0.00015 2.17747 A21 2.08950 -0.00005 -0.00003 -0.00028 -0.00030 2.08920 A22 2.12618 -0.00005 -0.00001 -0.00021 -0.00022 2.12595 A23 2.12705 -0.00003 0.00000 -0.00009 -0.00009 2.12696 A24 2.02996 0.00008 0.00001 0.00030 0.00031 2.03027 D1 3.13836 0.00009 -0.00035 0.00217 0.00182 3.14019 D2 0.01262 0.00010 0.00030 0.00376 0.00407 0.01669 D3 -0.00416 0.00000 0.00007 0.00000 0.00007 -0.00409 D4 -3.12990 0.00002 0.00072 0.00159 0.00231 -3.12759 D5 -0.07680 -0.00007 -0.00100 -0.01453 -0.01553 -0.09233 D6 -2.14292 -0.00005 -0.00088 -0.01435 -0.01523 -2.15815 D7 2.03867 -0.00007 -0.00095 -0.01477 -0.01571 2.02296 D8 3.08005 -0.00006 -0.00037 -0.01300 -0.01337 3.06668 D9 1.01393 -0.00004 -0.00026 -0.01281 -0.01307 1.00086 D10 -1.08766 -0.00006 -0.00032 -0.01323 -0.01355 -1.10122 D11 -1.06949 0.00002 0.00054 0.00317 0.00370 -1.06578 D12 0.97566 0.00001 0.00049 0.00261 0.00310 0.97876 D13 3.08544 0.00003 0.00048 0.00297 0.00345 3.08889 D14 1.05921 0.00001 0.00054 0.00283 0.00336 1.06257 D15 3.10436 0.00000 0.00049 0.00227 0.00276 3.10711 D16 -1.06905 0.00002 0.00048 0.00262 0.00311 -1.06594 D17 3.10386 -0.00001 0.00052 0.00262 0.00314 3.10700 D18 -1.13418 -0.00002 0.00047 0.00206 0.00253 -1.13164 D19 0.97560 0.00000 0.00046 0.00242 0.00289 0.97849 D20 -1.11567 -0.00002 0.00061 0.00041 0.00102 -1.11465 D21 2.00684 0.00001 -0.00036 0.00173 0.00137 2.00821 D22 3.05232 -0.00002 0.00055 0.00027 0.00082 3.05314 D23 -0.10835 0.00001 -0.00042 0.00158 0.00116 -0.10719 D24 0.98545 0.00001 0.00069 0.00096 0.00164 0.98709 D25 -2.17522 0.00004 -0.00029 0.00227 0.00199 -2.17324 D26 0.01723 0.00005 0.00005 0.00065 0.00070 0.01793 D27 -3.12562 -0.00004 0.00122 -0.00157 -0.00035 -3.12597 D28 3.13899 0.00008 -0.00095 0.00202 0.00106 3.14006 D29 -0.00386 -0.00001 0.00021 -0.00019 0.00002 -0.00384 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.022426 0.001800 NO RMS Displacement 0.007284 0.001200 NO Predicted change in Energy=-3.593050D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155878 -0.523650 0.994383 2 1 0 1.424358 -0.044166 1.618615 3 1 0 3.182085 -0.403948 1.285480 4 6 0 1.811683 -1.221686 -0.066973 5 1 0 2.573597 -1.687002 -0.669466 6 6 0 0.394409 -1.418176 -0.545492 7 1 0 -0.304108 -0.982138 0.158936 8 1 0 0.175914 -2.480898 -0.611557 9 6 0 0.173559 -0.774763 -1.940657 10 1 0 0.356457 0.291052 -1.870853 11 1 0 0.899170 -1.189213 -2.635843 12 6 0 -1.222203 -1.034164 -2.451740 13 1 0 -1.464960 -2.067472 -2.634765 14 6 0 -2.130610 -0.104398 -2.658178 15 1 0 -1.925468 0.936220 -2.485331 16 1 0 -3.116107 -0.343239 -3.010277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074567 0.000000 3 H 1.073391 1.824836 0.000000 4 C 1.316131 2.092315 2.091848 0.000000 5 H 2.072744 3.042199 2.416257 1.077047 0.000000 6 C 2.504828 2.762618 3.486008 1.508726 2.199204 7 H 2.638127 2.449092 3.709036 2.141259 3.076405 8 H 3.214050 3.531281 4.116982 2.134930 2.526363 9 C 3.550648 3.842745 4.426815 2.528612 2.865011 10 H 3.480120 3.664584 4.292976 2.767679 3.204955 11 H 3.898824 4.437045 4.604901 2.726321 2.630235 12 C 4.852610 4.955015 5.810485 3.863514 4.243913 13 H 5.353930 5.525683 6.303226 4.247976 4.507449 14 C 5.647208 5.561690 6.623209 4.848129 5.346885 15 H 5.558508 5.387473 6.488618 4.946848 5.515455 16 H 6.622966 6.490910 7.623939 5.806705 6.297446 6 7 8 9 10 6 C 0.000000 7 H 1.083640 0.000000 8 H 1.086960 1.752245 0.000000 9 C 1.552173 2.163206 2.162732 0.000000 10 H 2.163212 2.485439 3.049939 1.083645 0.000000 11 H 2.162586 3.049844 2.507844 1.086998 1.752408 12 C 2.528771 2.767894 2.726544 1.508856 2.141447 13 H 2.871220 3.214078 2.637567 2.199461 3.076322 14 C 3.544740 3.470255 3.893130 2.504680 2.638516 15 H 3.832491 3.647061 4.427587 2.762254 2.449695 16 H 4.422034 4.284792 4.600092 3.486001 3.709355 11 12 13 14 15 11 H 0.000000 12 C 2.134984 0.000000 13 H 2.521993 1.077105 0.000000 14 C 3.218212 1.316163 2.072992 0.000000 15 H 3.538178 2.092396 3.042460 1.074638 0.000000 16 H 4.120476 2.091940 2.416666 1.073416 1.824885 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 2.825183 0.614487 -0.004031 2 1 0 2.638706 1.516061 0.550121 3 1 0 3.783376 0.538944 -0.481867 4 6 0 1.928699 -0.345324 -0.089346 5 1 0 2.151260 -1.234317 -0.655196 6 6 0 0.558158 -0.301430 0.539896 7 1 0 0.451832 0.589437 1.147616 8 1 0 0.428108 -1.162112 1.190892 9 6 0 -0.559844 -0.315531 -0.536725 10 1 0 -0.454612 0.560060 -1.166450 11 1 0 -0.428573 -1.192155 -1.165902 12 6 0 -1.930491 -0.345666 0.093407 13 1 0 -2.156815 -1.226501 0.670521 14 6 0 -2.822024 0.617752 -0.002921 15 1 0 -2.631366 1.511444 -0.568439 16 1 0 -3.780007 0.553410 0.477029 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4428869 1.4204157 1.3764572 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2757780125 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\anti1 opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005728 0.000112 -0.000145 Ang= -0.66 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=4722433. 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) = -231.692601016 A.U. after 9 cycles NFock= 9 Conv=0.66D-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 -0.000033599 0.000021551 -0.000045286 2 1 -0.000009329 -0.000000476 0.000014363 3 1 -0.000005610 -0.000004002 -0.000008452 4 6 0.000117149 0.000031665 -0.000009785 5 1 0.000003214 -0.000060136 0.000030836 6 6 -0.000091549 -0.000060792 0.000127051 7 1 -0.000004316 0.000007583 -0.000009127 8 1 0.000015220 0.000017387 -0.000065080 9 6 0.000058457 0.000058875 -0.000196830 10 1 -0.000016048 -0.000002503 0.000024102 11 1 -0.000020133 0.000020982 0.000064993 12 6 -0.000087003 -0.000032220 0.000096748 13 1 0.000008376 0.000055580 -0.000024392 14 6 0.000024397 -0.000017536 0.000038976 15 1 0.000007830 -0.000033478 -0.000028070 16 1 0.000032945 -0.000002480 -0.000010047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196830 RMS 0.000053121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086435 RMS 0.000028450 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.76D-06 DEPred=-3.59D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 1.4270D+00 1.1160D-01 Trust test= 1.32D+00 RLast= 3.72D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00219 0.00254 0.00594 0.01700 0.02004 Eigenvalues --- 0.03180 0.03255 0.03682 0.04179 0.04251 Eigenvalues --- 0.04628 0.05442 0.05566 0.09156 0.09467 Eigenvalues --- 0.12685 0.12765 0.15984 0.15997 0.15999 Eigenvalues --- 0.16000 0.16023 0.16190 0.21802 0.21923 Eigenvalues --- 0.22300 0.24277 0.28782 0.31057 0.31624 Eigenvalues --- 0.35067 0.35311 0.35423 0.35520 0.36380 Eigenvalues --- 0.36537 0.36665 0.36818 0.36833 0.37113 Eigenvalues --- 0.63026 0.70617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.03005913D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52658 -0.46370 -0.01899 -0.04389 Iteration 1 RMS(Cart)= 0.00604491 RMS(Int)= 0.00001754 Iteration 2 RMS(Cart)= 0.00002582 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03064 0.00001 0.00000 0.00005 0.00005 2.03069 R2 2.02841 -0.00001 0.00000 -0.00003 -0.00002 2.02839 R3 2.48713 -0.00004 0.00004 -0.00009 -0.00005 2.48708 R4 2.03532 0.00001 -0.00003 0.00005 0.00001 2.03534 R5 2.85108 0.00006 -0.00005 0.00026 0.00020 2.85128 R6 2.04778 0.00000 0.00002 -0.00001 0.00001 2.04779 R7 2.05406 -0.00002 -0.00006 -0.00006 -0.00012 2.05394 R8 2.93318 0.00005 -0.00024 0.00040 0.00016 2.93334 R9 2.04779 0.00000 0.00002 -0.00003 -0.00001 2.04778 R10 2.05413 -0.00006 0.00019 -0.00030 -0.00012 2.05401 R11 2.85133 -0.00001 -0.00008 0.00001 -0.00007 2.85126 R12 2.03543 -0.00005 0.00007 -0.00019 -0.00013 2.03531 R13 2.48719 -0.00008 -0.00011 -0.00007 -0.00018 2.48701 R14 2.03077 -0.00004 0.00004 -0.00013 -0.00009 2.03068 R15 2.02846 -0.00003 0.00002 -0.00009 -0.00007 2.02839 A1 2.03033 0.00000 -0.00001 0.00003 0.00003 2.03036 A2 2.12597 0.00001 -0.00008 0.00008 0.00000 2.12597 A3 2.12688 -0.00001 0.00008 -0.00011 -0.00003 2.12686 A4 2.08891 0.00003 -0.00009 0.00022 0.00013 2.08903 A5 2.17793 -0.00006 0.00006 -0.00039 -0.00034 2.17759 A6 2.01622 0.00003 0.00002 0.00018 0.00020 2.01642 A7 1.92511 0.00001 0.00007 0.00020 0.00027 1.92538 A8 1.91287 0.00001 0.00041 -0.00014 0.00028 1.91314 A9 1.94417 0.00001 -0.00076 0.00028 -0.00048 1.94369 A10 1.87900 0.00002 -0.00021 0.00048 0.00027 1.87927 A11 1.90264 -0.00003 0.00022 -0.00037 -0.00014 1.90250 A12 1.89869 -0.00002 0.00030 -0.00046 -0.00017 1.89852 A13 1.90264 0.00002 -0.00013 -0.00009 -0.00023 1.90242 A14 1.89845 0.00000 0.00004 -0.00012 -0.00008 1.89838 A15 1.94423 -0.00009 0.00054 -0.00062 -0.00009 1.94414 A16 1.87920 0.00000 -0.00036 0.00041 0.00005 1.87924 A17 1.92521 0.00002 0.00003 0.00007 0.00010 1.92531 A18 1.91275 0.00005 -0.00014 0.00038 0.00025 1.91299 A19 2.01637 0.00002 0.00008 0.00011 0.00018 2.01655 A20 2.17747 -0.00001 0.00000 -0.00007 -0.00007 2.17741 A21 2.08920 -0.00001 -0.00006 -0.00004 -0.00010 2.08909 A22 2.12595 0.00000 -0.00003 0.00000 -0.00003 2.12592 A23 2.12696 -0.00001 0.00002 -0.00006 -0.00005 2.12691 A24 2.03027 0.00001 0.00002 0.00006 0.00008 2.03035 D1 3.14019 0.00001 0.00092 -0.00039 0.00053 3.14072 D2 0.01669 0.00000 0.00195 -0.00073 0.00122 0.01790 D3 -0.00409 0.00001 0.00004 0.00063 0.00066 -0.00343 D4 -3.12759 0.00000 0.00106 0.00029 0.00135 -3.12624 D5 -0.09233 0.00000 -0.00960 -0.00310 -0.01271 -0.10504 D6 -2.15815 -0.00004 -0.00963 -0.00373 -0.01337 -2.17151 D7 2.02296 -0.00002 -0.00979 -0.00324 -0.01303 2.00993 D8 3.06668 -0.00001 -0.00862 -0.00343 -0.01204 3.05463 D9 1.00086 -0.00005 -0.00864 -0.00406 -0.01270 0.98816 D10 -1.10122 -0.00003 -0.00880 -0.00357 -0.01237 -1.11358 D11 -1.06578 -0.00001 0.00112 -0.00298 -0.00187 -1.06765 D12 0.97876 -0.00001 0.00063 -0.00261 -0.00198 0.97678 D13 3.08889 0.00000 0.00082 -0.00260 -0.00178 3.08710 D14 1.06257 -0.00001 0.00085 -0.00280 -0.00195 1.06063 D15 3.10711 0.00000 0.00036 -0.00242 -0.00206 3.10505 D16 -1.06594 0.00001 0.00056 -0.00242 -0.00186 -1.06780 D17 3.10700 -0.00001 0.00089 -0.00269 -0.00180 3.10521 D18 -1.13164 0.00000 0.00040 -0.00231 -0.00191 -1.13355 D19 0.97849 0.00000 0.00059 -0.00230 -0.00171 0.97678 D20 -1.11465 -0.00001 0.00029 0.00054 0.00083 -1.11381 D21 2.00821 0.00001 0.00101 0.00059 0.00160 2.00981 D22 3.05314 0.00001 0.00008 0.00103 0.00111 3.05425 D23 -0.10719 0.00004 0.00080 0.00108 0.00188 -0.10531 D24 0.98709 -0.00003 0.00059 0.00025 0.00084 0.98794 D25 -2.17324 -0.00001 0.00132 0.00030 0.00161 -2.17162 D26 0.01793 0.00001 0.00030 -0.00052 -0.00023 0.01770 D27 -3.12597 -0.00003 -0.00067 0.00029 -0.00038 -3.12635 D28 3.14006 0.00003 0.00105 -0.00047 0.00057 3.14063 D29 -0.00384 0.00000 0.00008 0.00034 0.00042 -0.00342 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.022967 0.001800 NO RMS Displacement 0.006047 0.001200 NO Predicted change in Energy=-1.252487D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155650 -0.520182 0.990133 2 1 0 1.424512 -0.033489 1.609261 3 1 0 3.181769 -0.400612 1.281546 4 6 0 1.811095 -1.226290 -0.065721 5 1 0 2.572494 -1.699155 -0.662977 6 6 0 0.393823 -1.421625 -0.545057 7 1 0 -0.305104 -0.988059 0.160497 8 1 0 0.175543 -2.484065 -0.615230 9 6 0 0.173559 -0.773206 -1.938089 10 1 0 0.354487 0.292630 -1.863713 11 1 0 0.900861 -1.183602 -2.633815 12 6 0 -1.221117 -1.033118 -2.451765 13 1 0 -1.462261 -2.066107 -2.638292 14 6 0 -2.130247 -0.103991 -2.657298 15 1 0 -1.926605 0.936381 -2.481515 16 1 0 -3.114807 -0.343152 -3.011682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074595 0.000000 3 H 1.073378 1.824865 0.000000 4 C 1.316106 2.092316 2.091799 0.000000 5 H 2.072802 3.042265 2.416320 1.077054 0.000000 6 C 2.504684 2.762305 3.485914 1.508834 2.199440 7 H 2.638658 2.449835 3.709465 2.141548 3.076416 8 H 3.217895 3.537458 4.120186 2.135179 2.522645 9 C 3.545023 3.833505 4.422014 2.528354 2.870223 10 H 3.471208 3.648679 4.285646 2.767960 3.213803 11 H 3.891994 4.427264 4.598442 2.724968 2.635214 12 C 4.848950 4.948792 5.807158 3.863267 4.246746 13 H 5.352068 5.523288 6.301272 4.247149 4.507302 14 C 5.643215 5.553810 6.619667 4.848712 5.351414 15 H 5.553262 5.376344 6.484109 4.948091 5.522230 16 H 6.619938 6.484938 7.621154 5.807162 6.300837 6 7 8 9 10 6 C 0.000000 7 H 1.083645 0.000000 8 H 1.086899 1.752372 0.000000 9 C 1.552257 2.163179 2.162637 0.000000 10 H 2.163116 2.484482 3.049716 1.083639 0.000000 11 H 2.162556 3.049715 2.508381 1.086935 1.752382 12 C 2.528736 2.768577 2.725576 1.508820 2.141481 13 H 2.870895 3.214719 2.636261 2.199497 3.076392 14 C 3.545229 3.471699 3.892488 2.504522 2.638368 15 H 3.833334 3.648693 4.427358 2.762008 2.449382 16 H 4.422423 4.286380 4.599227 3.485813 3.709185 11 12 13 14 15 11 H 0.000000 12 C 2.135083 0.000000 13 H 2.522535 1.077038 0.000000 14 C 3.217721 1.316069 2.072792 0.000000 15 H 3.537243 2.092253 3.042225 1.074590 0.000000 16 H 4.120040 2.091798 2.416382 1.073380 1.824858 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 2.821637 0.617070 -0.002049 2 1 0 2.631050 1.517089 0.553287 3 1 0 3.780131 0.546501 -0.480011 4 6 0 1.929512 -0.346642 -0.088696 5 1 0 2.156190 -1.234146 -0.655263 6 6 0 0.558182 -0.308660 0.539469 7 1 0 0.451884 0.574956 1.157699 8 1 0 0.425863 -1.177087 1.179527 9 6 0 -0.558093 -0.308204 -0.539156 10 1 0 -0.451659 0.575897 -1.156660 11 1 0 -0.425618 -1.176138 -1.179912 12 6 0 -1.929696 -0.346769 0.088345 13 1 0 -2.156811 -1.234815 0.653857 14 6 0 -2.821577 0.617156 0.002121 15 1 0 -2.630424 1.517710 -0.552140 16 1 0 -3.780391 0.546325 0.479408 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4209889 1.4218661 1.3774226 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2977410205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\anti1 opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004505 0.000104 -0.000165 Ang= -0.52 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=4722433. 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) = -231.692602313 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 -0.000016152 0.000030018 -0.000010665 2 1 0.000002351 -0.000007564 0.000001832 3 1 0.000001931 -0.000011422 0.000012976 4 6 0.000026980 -0.000008083 -0.000008966 5 1 -0.000011709 -0.000000990 0.000005255 6 6 -0.000025341 -0.000047155 0.000090020 7 1 0.000014358 0.000007290 -0.000010088 8 1 0.000007927 0.000005530 -0.000014554 9 6 0.000047504 0.000036717 -0.000128699 10 1 -0.000010223 -0.000008766 0.000007748 11 1 -0.000013376 0.000004118 0.000024253 12 6 0.000012133 -0.000044117 0.000034394 13 1 0.000009560 -0.000000454 -0.000001056 14 6 -0.000048546 0.000039937 0.000027757 15 1 0.000000027 0.000002419 -0.000012622 16 1 0.000002574 0.000002520 -0.000017587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128699 RMS 0.000030308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072631 RMS 0.000016547 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.30D-06 DEPred=-1.25D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-02 DXNew= 1.4270D+00 9.5730D-02 Trust test= 1.04D+00 RLast= 3.19D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00216 0.00249 0.00594 0.01703 0.01978 Eigenvalues --- 0.03198 0.03242 0.03693 0.04179 0.04258 Eigenvalues --- 0.04698 0.05444 0.05528 0.09146 0.09339 Eigenvalues --- 0.12684 0.12738 0.15984 0.15999 0.16000 Eigenvalues --- 0.16005 0.16022 0.16212 0.21892 0.21956 Eigenvalues --- 0.22315 0.23767 0.29006 0.31072 0.31633 Eigenvalues --- 0.35071 0.35318 0.35394 0.35515 0.36382 Eigenvalues --- 0.36519 0.36664 0.36818 0.36830 0.37065 Eigenvalues --- 0.63019 0.71427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.83904580D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04171 -0.03097 -0.04163 0.02818 0.00271 Iteration 1 RMS(Cart)= 0.00057869 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 R2 2.02839 0.00000 0.00000 0.00001 0.00001 2.02840 R3 2.48708 0.00001 0.00000 0.00001 0.00001 2.48709 R4 2.03534 -0.00001 0.00000 -0.00003 -0.00003 2.03530 R5 2.85128 0.00000 0.00003 -0.00001 0.00002 2.85130 R6 2.04779 -0.00001 0.00000 -0.00004 -0.00004 2.04775 R7 2.05394 -0.00001 0.00000 -0.00002 -0.00002 2.05392 R8 2.93334 0.00007 0.00003 0.00026 0.00029 2.93363 R9 2.04778 -0.00001 0.00000 -0.00003 -0.00003 2.04775 R10 2.05401 -0.00003 -0.00002 -0.00006 -0.00008 2.05393 R11 2.85126 0.00001 -0.00001 0.00005 0.00004 2.85129 R12 2.03531 0.00000 -0.00002 0.00002 -0.00001 2.03530 R13 2.48701 0.00006 -0.00005 0.00014 0.00010 2.48711 R14 2.03068 0.00000 -0.00002 0.00001 0.00000 2.03068 R15 2.02839 0.00000 -0.00001 0.00002 0.00001 2.02840 A1 2.03036 0.00000 0.00000 -0.00002 -0.00002 2.03034 A2 2.12597 0.00000 0.00000 -0.00002 -0.00002 2.12595 A3 2.12686 0.00000 0.00000 0.00003 0.00003 2.12689 A4 2.08903 0.00002 0.00001 0.00008 0.00009 2.08912 A5 2.17759 -0.00002 -0.00002 -0.00010 -0.00011 2.17747 A6 2.01642 0.00001 0.00001 0.00002 0.00002 2.01645 A7 1.92538 -0.00001 0.00001 -0.00011 -0.00010 1.92528 A8 1.91314 0.00000 0.00001 0.00001 0.00002 1.91317 A9 1.94369 0.00003 0.00002 0.00009 0.00011 1.94379 A10 1.87927 0.00001 0.00002 0.00011 0.00013 1.87940 A11 1.90250 -0.00001 -0.00003 -0.00005 -0.00008 1.90241 A12 1.89852 -0.00001 -0.00003 -0.00005 -0.00008 1.89844 A13 1.90242 0.00001 0.00000 -0.00004 -0.00004 1.90238 A14 1.89838 0.00001 0.00000 0.00004 0.00004 1.89842 A15 1.94414 -0.00005 -0.00007 -0.00017 -0.00023 1.94391 A16 1.87924 0.00000 0.00002 0.00011 0.00013 1.87938 A17 1.92531 0.00001 0.00000 -0.00004 -0.00004 1.92527 A18 1.91299 0.00002 0.00005 0.00010 0.00015 1.91314 A19 2.01655 -0.00001 0.00003 -0.00010 -0.00007 2.01648 A20 2.17741 0.00001 -0.00001 0.00005 0.00004 2.17745 A21 2.08909 0.00000 -0.00001 0.00004 0.00003 2.08913 A22 2.12592 0.00000 -0.00001 0.00004 0.00003 2.12595 A23 2.12691 0.00000 -0.00001 0.00001 0.00000 2.12691 A24 2.03035 0.00000 0.00002 -0.00004 -0.00002 2.03033 D1 3.14072 0.00001 0.00016 0.00009 0.00025 3.14097 D2 0.01790 0.00000 0.00002 0.00010 0.00012 0.01802 D3 -0.00343 -0.00001 0.00001 -0.00028 -0.00027 -0.00370 D4 -3.12624 -0.00002 -0.00014 -0.00027 -0.00040 -3.12664 D5 -0.10504 0.00000 -0.00018 -0.00039 -0.00057 -0.10561 D6 -2.17151 0.00000 -0.00022 -0.00046 -0.00068 -2.17219 D7 2.00993 0.00000 -0.00020 -0.00047 -0.00067 2.00926 D8 3.05463 0.00000 -0.00032 -0.00038 -0.00070 3.05394 D9 0.98816 -0.00001 -0.00035 -0.00046 -0.00081 0.98735 D10 -1.11358 0.00000 -0.00034 -0.00046 -0.00080 -1.11438 D11 -1.06765 0.00000 -0.00011 0.00059 0.00048 -1.06717 D12 0.97678 0.00001 -0.00008 0.00072 0.00064 0.97742 D13 3.08710 0.00001 -0.00007 0.00077 0.00071 3.08781 D14 1.06063 -0.00001 -0.00010 0.00048 0.00038 1.06100 D15 3.10505 0.00000 -0.00008 0.00061 0.00053 3.10558 D16 -1.06780 0.00000 -0.00006 0.00066 0.00060 -1.06721 D17 3.10521 -0.00001 -0.00011 0.00055 0.00044 3.10565 D18 -1.13355 0.00000 -0.00009 0.00068 0.00060 -1.13296 D19 0.97678 0.00001 -0.00007 0.00074 0.00066 0.97744 D20 -1.11381 0.00000 -0.00012 0.00003 -0.00009 -1.11391 D21 2.00981 0.00000 0.00016 -0.00022 -0.00006 2.00975 D22 3.05425 0.00001 -0.00008 0.00022 0.00013 3.05438 D23 -0.10531 0.00001 0.00021 -0.00003 0.00017 -0.10514 D24 0.98794 -0.00001 -0.00014 0.00005 -0.00009 0.98784 D25 -2.17162 -0.00001 0.00015 -0.00020 -0.00006 -2.17168 D26 0.01770 0.00001 -0.00001 0.00022 0.00021 0.01791 D27 -3.12635 -0.00002 -0.00036 0.00006 -0.00030 -3.12665 D28 3.14063 0.00001 0.00029 -0.00004 0.00025 3.14088 D29 -0.00342 -0.00001 -0.00006 -0.00020 -0.00026 -0.00368 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001295 0.001800 YES RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-5.336759D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0771 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5523 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0001 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.331 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8089 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8599 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6928 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7666 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5326 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.316 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.6151 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.365 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6741 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0051 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7772 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0005 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7689 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3911 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6728 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.3119 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6063 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5396 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7563 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6962 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8063 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.863 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3306 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9497 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0258 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1963 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1203 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -6.0183 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -124.4186 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 115.1604 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 175.0176 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 56.6174 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -63.8036 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -61.1719 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 55.9651 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 176.8781 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 60.7693 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 177.9064 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -61.1807 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 177.9152 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -64.9478 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 55.9651 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -63.8169 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 115.1537 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 174.9954 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.034 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 56.6046 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -124.4249 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0144 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.1267 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9451 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1961 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155650 -0.520182 0.990133 2 1 0 1.424512 -0.033489 1.609261 3 1 0 3.181769 -0.400612 1.281546 4 6 0 1.811095 -1.226290 -0.065721 5 1 0 2.572494 -1.699155 -0.662977 6 6 0 0.393823 -1.421625 -0.545057 7 1 0 -0.305104 -0.988059 0.160497 8 1 0 0.175543 -2.484065 -0.615230 9 6 0 0.173559 -0.773206 -1.938089 10 1 0 0.354487 0.292630 -1.863713 11 1 0 0.900861 -1.183602 -2.633815 12 6 0 -1.221117 -1.033118 -2.451765 13 1 0 -1.462261 -2.066107 -2.638292 14 6 0 -2.130247 -0.103991 -2.657298 15 1 0 -1.926605 0.936381 -2.481515 16 1 0 -3.114807 -0.343152 -3.011682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074595 0.000000 3 H 1.073378 1.824865 0.000000 4 C 1.316106 2.092316 2.091799 0.000000 5 H 2.072802 3.042265 2.416320 1.077054 0.000000 6 C 2.504684 2.762305 3.485914 1.508834 2.199440 7 H 2.638658 2.449835 3.709465 2.141548 3.076416 8 H 3.217895 3.537458 4.120186 2.135179 2.522645 9 C 3.545023 3.833505 4.422014 2.528354 2.870223 10 H 3.471208 3.648679 4.285646 2.767960 3.213803 11 H 3.891994 4.427264 4.598442 2.724968 2.635214 12 C 4.848950 4.948792 5.807158 3.863267 4.246746 13 H 5.352068 5.523288 6.301272 4.247149 4.507302 14 C 5.643215 5.553810 6.619667 4.848712 5.351414 15 H 5.553262 5.376344 6.484109 4.948091 5.522230 16 H 6.619938 6.484938 7.621154 5.807162 6.300837 6 7 8 9 10 6 C 0.000000 7 H 1.083645 0.000000 8 H 1.086899 1.752372 0.000000 9 C 1.552257 2.163179 2.162637 0.000000 10 H 2.163116 2.484482 3.049716 1.083639 0.000000 11 H 2.162556 3.049715 2.508381 1.086935 1.752382 12 C 2.528736 2.768577 2.725576 1.508820 2.141481 13 H 2.870895 3.214719 2.636261 2.199497 3.076392 14 C 3.545229 3.471699 3.892488 2.504522 2.638368 15 H 3.833334 3.648693 4.427358 2.762008 2.449382 16 H 4.422423 4.286380 4.599227 3.485813 3.709185 11 12 13 14 15 11 H 0.000000 12 C 2.135083 0.000000 13 H 2.522535 1.077038 0.000000 14 C 3.217721 1.316069 2.072792 0.000000 15 H 3.537243 2.092253 3.042225 1.074590 0.000000 16 H 4.120040 2.091798 2.416382 1.073380 1.824858 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 2.821637 0.617070 -0.002049 2 1 0 2.631050 1.517089 0.553287 3 1 0 3.780131 0.546501 -0.480011 4 6 0 1.929512 -0.346642 -0.088696 5 1 0 2.156190 -1.234146 -0.655263 6 6 0 0.558182 -0.308660 0.539469 7 1 0 0.451884 0.574956 1.157699 8 1 0 0.425863 -1.177087 1.179527 9 6 0 -0.558093 -0.308204 -0.539156 10 1 0 -0.451659 0.575897 -1.156660 11 1 0 -0.425618 -1.176138 -1.179912 12 6 0 -1.929696 -0.346769 0.088345 13 1 0 -2.156811 -1.234815 0.653857 14 6 0 -2.821577 0.617156 0.002121 15 1 0 -2.630424 1.517710 -0.552140 16 1 0 -3.780391 0.546325 0.479408 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4209889 1.4218661 1.3774226 ********************************************************************** 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 -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09903 -1.05386 -0.97655 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63385 -0.60302 Alpha occ. eigenvalues -- -0.59558 -0.54875 -0.51610 -0.50737 -0.48282 Alpha occ. eigenvalues -- -0.46333 -0.37325 -0.35183 Alpha virt. eigenvalues -- 0.18369 0.19669 0.27887 0.29809 0.30482 Alpha virt. eigenvalues -- 0.30701 0.33668 0.35884 0.36285 0.36853 Alpha virt. eigenvalues -- 0.38329 0.39351 0.43983 0.51377 0.52702 Alpha virt. eigenvalues -- 0.60498 0.60506 0.86231 0.89314 0.93991 Alpha virt. eigenvalues -- 0.94999 0.97505 0.99924 1.01453 1.02004 Alpha virt. eigenvalues -- 1.08616 1.10578 1.12085 1.12154 1.12711 Alpha virt. eigenvalues -- 1.16555 1.19383 1.28793 1.31664 1.34268 Alpha virt. eigenvalues -- 1.36628 1.38629 1.39102 1.41123 1.41354 Alpha virt. eigenvalues -- 1.45478 1.47161 1.62024 1.64193 1.73393 Alpha virt. eigenvalues -- 1.73435 1.79831 1.99837 2.14842 2.23387 Alpha virt. eigenvalues -- 2.53139 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194343 0.399763 0.396087 0.545306 -0.040760 -0.079735 2 H 0.399763 0.468202 -0.021612 -0.054729 0.002314 -0.001868 3 H 0.396087 -0.021612 0.466459 -0.051332 -0.002134 0.002630 4 C 0.545306 -0.054729 -0.051332 5.269473 0.397884 0.272576 5 H -0.040760 0.002314 -0.002134 0.397884 0.460101 -0.040308 6 C -0.079735 -0.001868 0.002630 0.272576 -0.040308 5.464917 7 H 0.001737 0.002199 0.000057 -0.047368 0.002134 0.389215 8 H 0.000963 0.000057 -0.000062 -0.048108 -0.000487 0.385506 9 C 0.000821 0.000054 -0.000068 -0.081904 -0.000072 0.233631 10 H 0.000842 0.000054 -0.000009 0.000414 0.000191 -0.042672 11 H 0.000193 0.000004 0.000000 0.000336 0.001581 -0.050114 12 C -0.000035 -0.000002 0.000001 0.004570 -0.000063 -0.081805 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000069 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000822 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.001737 0.000963 0.000821 0.000842 0.000193 -0.000035 2 H 0.002199 0.000057 0.000054 0.000054 0.000004 -0.000002 3 H 0.000057 -0.000062 -0.000068 -0.000009 0.000000 0.000001 4 C -0.047368 -0.048108 -0.081904 0.000414 0.000336 0.004570 5 H 0.002134 -0.000487 -0.000072 0.000191 0.001581 -0.000063 6 C 0.389215 0.385506 0.233631 -0.042672 -0.050114 -0.081805 7 H 0.488048 -0.022525 -0.042660 -0.001124 0.003075 0.000413 8 H -0.022525 0.512171 -0.050094 0.003075 -0.000966 0.000339 9 C -0.042660 -0.050094 5.464941 0.389222 0.385501 0.272593 10 H -0.001124 0.003075 0.389222 0.488046 -0.022526 -0.047375 11 H 0.003075 -0.000966 0.385501 -0.022526 0.512237 -0.048128 12 C 0.000413 0.000339 0.272593 -0.047375 -0.048128 5.269449 13 H 0.000190 0.001577 -0.040290 0.002134 -0.000488 0.397889 14 C 0.000841 0.000192 -0.079782 0.001736 0.000965 0.545283 15 H 0.000054 0.000004 -0.001870 0.002200 0.000058 -0.054741 16 H -0.000009 0.000000 0.002631 0.000057 -0.000062 -0.051329 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000069 0.000822 0.000055 -0.000068 7 H 0.000190 0.000841 0.000054 -0.000009 8 H 0.001577 0.000192 0.000004 0.000000 9 C -0.040290 -0.079782 -0.001870 0.002631 10 H 0.002134 0.001736 0.002200 0.000057 11 H -0.000488 0.000965 0.000058 -0.000062 12 C 0.397889 0.545283 -0.054741 -0.051329 13 H 0.460072 -0.040754 0.002314 -0.002133 14 C -0.040754 5.194368 0.399775 0.396085 15 H 0.002314 0.399775 0.468204 -0.021612 16 H -0.002133 0.396085 -0.021612 0.466459 Mulliken charges: 1 1 C -0.419525 2 H 0.205563 3 H 0.209984 4 C -0.207019 5 H 0.219616 6 C -0.452713 7 H 0.225721 8 H 0.218356 9 C -0.452657 10 H 0.225734 11 H 0.218335 12 C -0.207059 13 H 0.219619 14 C -0.419496 15 H 0.205562 16 H 0.209980 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003978 4 C 0.012597 6 C -0.008636 9 C -0.008588 12 C 0.012560 14 C -0.003955 Electronic spatial extent (au): = 894.9961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.2017 Z= 0.0000 Tot= 0.2017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1944 YY= -37.1326 ZZ= -40.7031 XY= 0.0018 XZ= -1.8709 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1844 YY= 1.8775 ZZ= -1.6931 XY= 0.0018 XZ= -1.8709 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0077 YYY= -0.0799 ZZZ= 0.0006 XYY= -0.0057 XXY= 4.8117 XXZ= -0.0014 XZZ= 0.0087 YZZ= -0.7232 YYZ= 0.0011 XYZ= 5.0239 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.4402 YYYY= -120.5932 ZZZZ= -94.9143 XXXY= 0.0315 XXXZ= -41.5931 YYYX= -0.0001 YYYZ= -0.0002 ZZZX= -1.2378 ZZZY= 0.0059 XXYY= -185.2686 XXZZ= -198.7184 YYZZ= -33.6349 XXYZ= 0.0083 YYXZ= 1.9395 ZZXY= 0.0028 N-N= 2.132977410205D+02 E-N=-9.647762739115D+02 KE= 2.312831964759D+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,2.1556502197,-0.520181913,0.9901326791|H,1.42451175 06,-0.0334886994,1.6092612964|H,3.1817694732,-0.4006116303,1.281546081 6|C,1.8110952321,-1.2262901327,-0.0657211416|H,2.5724940623,-1.6991551 424,-0.6629774573|C,0.3938231054,-1.421625333,-0.5450573425|H,-0.30510 39548,-0.9880589574,0.1604968691|H,0.1755425417,-2.4840648882,-0.61522 96979|C,0.1735586355,-0.7732059852,-1.9380890223|H,0.354487102,0.29263 0273,-1.8637129743|H,0.9008607826,-1.1836023551,-2.6338145169|C,-1.221 1174172,-1.0331177176,-2.4517645972|H,-1.4622613939,-2.0661073112,-2.6 382918317|C,-2.130246817,-0.1039907831,-2.6572979985|H,-1.9266047599,0 .9363811771,-2.4815148213|H,-3.1148066822,-0.3431519614,-3.0116823749| |Version=EM64W-G09RevD.01|State=1-A|HF=-231.6926023|RMSD=4.783e-009|RM SF=3.031e-005|Dipole=0.0232131,-0.0673103,-0.0350129|Quadrupole=0.8427 242,0.549068,-1.3917922,-0.2288265,0.0737371,1.4759372|PG=C01 [X(C6H10 )]||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 23 14:20:19 2015.