Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6568. 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 09-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\1_react_gauche.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.7012 0.61377 0.35814 H -1.29576 0.51158 1.26222 H -0.2325 1.5905 0.38099 C 0.40314 -0.47743 0.36126 H -0.06543 -1.45387 0.39638 H 1.00184 -0.36589 1.26148 C 1.29022 -0.3657 -0.85393 H 2.33118 -0.17638 -0.6525 C -1.59386 0.48947 -0.85173 H -2.63388 0.30227 -0.64357 C -1.18328 0.57457 -2.09929 H -1.8582 0.46525 -2.92675 H -0.1538 0.76008 -2.34524 C 0.87391 -0.46371 -2.09864 H -0.1567 -0.65175 -2.33791 H 1.54501 -0.363 -2.93028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 estimate D2E/DX2 ! ! R2 R(1,3) 1.0836 estimate D2E/DX2 ! ! R3 R(1,4) 1.5525 estimate D2E/DX2 ! ! R4 R(1,9) 1.5087 estimate D2E/DX2 ! ! R5 R(4,5) 1.0836 estimate D2E/DX2 ! ! R6 R(4,6) 1.0869 estimate D2E/DX2 ! ! R7 R(4,7) 1.5087 estimate D2E/DX2 ! ! R8 R(7,8) 1.077 estimate D2E/DX2 ! ! R9 R(7,14) 1.3161 estimate D2E/DX2 ! ! R10 R(9,10) 1.077 estimate D2E/DX2 ! ! R11 R(9,11) 1.3161 estimate D2E/DX2 ! ! R12 R(11,12) 1.0734 estimate D2E/DX2 ! ! R13 R(11,13) 1.0746 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.687 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7456 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.6123 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.0153 estimate D2E/DX2 ! ! A5 A(3,1,9) 110.3098 estimate D2E/DX2 ! ! A6 A(4,1,9) 111.3821 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.0153 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.7456 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.3821 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.687 estimate D2E/DX2 ! ! A11 A(5,4,7) 110.3098 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.6123 estimate D2E/DX2 ! ! A13 A(4,7,8) 115.5103 estimate D2E/DX2 ! ! A14 A(4,7,14) 124.7679 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.7142 estimate D2E/DX2 ! ! A16 A(1,9,10) 115.5103 estimate D2E/DX2 ! ! A17 A(1,9,11) 124.7679 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.7142 estimate D2E/DX2 ! ! A19 A(9,11,12) 121.8694 estimate D2E/DX2 ! ! A20 A(9,11,13) 121.8008 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.3296 estimate D2E/DX2 ! ! A22 A(7,14,15) 121.8008 estimate D2E/DX2 ! ! A23 A(7,14,16) 121.8694 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3296 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 59.6078 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -57.5414 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -178.4407 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 176.757 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 59.6078 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -61.2915 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -61.2915 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -178.4407 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 60.66 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -1.3998 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 179.6095 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -119.8104 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 61.1989 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 118.9907 estimate D2E/DX2 ! ! D15 D(4,1,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 118.9907 estimate D2E/DX2 ! ! D17 D(1,4,7,14) -60.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -119.8104 estimate D2E/DX2 ! ! D19 D(5,4,7,14) 61.1989 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -1.3998 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 179.6095 estimate D2E/DX2 ! ! D22 D(4,7,14,15) -1.0385 estimate D2E/DX2 ! ! D23 D(4,7,14,16) 179.132 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -179.9897 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 0.1809 estimate D2E/DX2 ! ! D26 D(1,9,11,12) 179.132 estimate D2E/DX2 ! ! D27 D(1,9,11,13) -1.0385 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 0.1809 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -179.9897 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701203 0.613765 0.358140 2 1 0 -1.295761 0.511577 1.262221 3 1 0 -0.232503 1.590502 0.380990 4 6 0 0.403137 -0.477429 0.361255 5 1 0 -0.065430 -1.453865 0.396384 6 1 0 1.001844 -0.365890 1.261485 7 6 0 1.290217 -0.365703 -0.853931 8 1 0 2.331177 -0.176383 -0.652505 9 6 0 -1.593860 0.489471 -0.851730 10 1 0 -2.633879 0.302274 -0.643566 11 6 0 -1.183282 0.574566 -2.099295 12 1 0 -1.858197 0.465253 -2.926748 13 1 0 -0.153795 0.760084 -2.345236 14 6 0 0.873906 -0.463715 -2.098645 15 1 0 -0.156696 -0.651747 -2.337912 16 1 0 1.545005 -0.363000 -2.930283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086878 0.000000 3 H 1.083613 1.752474 0.000000 4 C 1.552507 2.162435 2.163508 0.000000 5 H 2.163508 2.475147 3.048987 1.083613 0.000000 6 H 2.162435 2.459459 2.475147 1.086878 1.752474 7 C 2.528680 3.454707 2.769556 1.508665 2.141299 8 H 3.292577 4.158623 3.280617 2.199017 2.911332 9 C 1.508665 2.134980 2.141299 2.528680 2.769556 10 H 2.199017 2.338032 2.911332 3.292577 3.280617 11 C 2.504580 3.363987 2.843927 3.110904 3.404781 12 H 3.485855 4.226813 3.853596 4.100396 4.235591 13 H 2.762120 3.792043 2.850982 3.027657 3.525033 14 C 3.110904 4.117532 3.404781 2.504580 2.843927 15 H 3.027657 3.951171 3.525033 2.762120 2.850982 16 H 4.100396 5.139254 4.235591 3.485855 3.853596 6 7 8 9 10 6 H 0.000000 7 C 2.134980 0.000000 8 H 2.338032 1.077039 0.000000 9 C 3.454707 3.008193 3.986097 0.000000 10 H 4.158623 3.986097 4.988083 1.077039 0.000000 11 C 4.117532 2.924591 3.874086 1.316144 2.073046 12 H 5.139254 3.859996 4.809858 2.091928 2.416851 13 H 3.951171 2.361474 3.149190 2.092267 3.042381 14 C 3.363987 1.316144 2.073046 2.924591 3.874086 15 H 3.792043 2.092267 3.042381 2.361474 3.149190 16 H 4.226813 2.091928 2.416851 3.859996 4.809858 11 12 13 14 15 11 C 0.000000 12 H 1.073378 0.000000 13 H 1.074591 1.824847 0.000000 14 C 2.304354 3.002186 1.616991 0.000000 15 H 1.616991 2.118849 1.411853 1.074591 0.000000 16 H 3.002186 3.502542 2.118849 1.073378 1.824847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248166 -0.735516 -1.221465 2 1 0 -0.109542 -1.224841 -2.123635 3 1 0 1.331368 -0.742658 -1.250455 4 6 0 -0.248166 0.735516 -1.221465 5 1 0 -1.331368 0.742658 -1.250455 6 1 0 0.109542 1.224841 -2.123635 7 6 0 0.248166 1.483483 -0.008918 8 1 0 0.873690 2.336003 -0.213716 9 6 0 -0.248166 -1.483483 -0.008918 10 1 0 -0.873690 -2.336003 -0.213716 11 6 0 0.015441 -1.152074 1.237242 12 1 0 -0.374101 -1.710847 2.066801 13 1 0 0.635051 -0.308290 1.479850 14 6 0 -0.015441 1.152074 1.237242 15 1 0 -0.635051 0.308290 1.479850 16 1 0 0.374101 1.710847 2.066801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7403155 3.9459865 2.3260044 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9150367836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.01D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.584768496 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.9994 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16434 -11.16423 -11.16155 -11.16149 -11.14914 Alpha occ. eigenvalues -- -11.14902 -1.11752 -1.03221 -1.00491 -0.86213 Alpha occ. eigenvalues -- -0.81132 -0.71712 -0.67272 -0.62991 -0.60878 Alpha occ. eigenvalues -- -0.58578 -0.54973 -0.52628 -0.52241 -0.46669 Alpha occ. eigenvalues -- -0.45893 -0.34577 -0.32387 Alpha virt. eigenvalues -- 0.17402 0.18228 0.27324 0.29480 0.33421 Alpha virt. eigenvalues -- 0.34242 0.35367 0.36915 0.37974 0.39407 Alpha virt. eigenvalues -- 0.40073 0.40851 0.45529 0.49218 0.54184 Alpha virt. eigenvalues -- 0.56308 0.62273 0.83409 0.91038 0.93019 Alpha virt. eigenvalues -- 0.95590 1.01447 1.02985 1.05168 1.06211 Alpha virt. eigenvalues -- 1.09100 1.09344 1.14229 1.18349 1.20047 Alpha virt. eigenvalues -- 1.20083 1.27081 1.30367 1.32862 1.34372 Alpha virt. eigenvalues -- 1.34982 1.35888 1.37895 1.42845 1.44271 Alpha virt. eigenvalues -- 1.44572 1.45401 1.64189 1.68930 1.70099 Alpha virt. eigenvalues -- 1.81579 1.89347 2.14018 2.14204 2.49845 Alpha virt. eigenvalues -- 2.49989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.439601 0.391434 0.390661 0.253088 -0.042502 -0.039802 2 H 0.391434 0.502606 -0.023740 -0.039802 -0.001254 -0.001978 3 H 0.390661 -0.023740 0.490140 -0.042502 0.002839 -0.001254 4 C 0.253088 -0.039802 -0.042502 5.439601 0.390661 0.391434 5 H -0.042502 -0.001254 0.002839 0.390661 0.490140 -0.023740 6 H -0.039802 -0.001978 -0.001254 0.391434 -0.023740 0.502606 7 C -0.088236 0.004126 -0.002723 0.267350 -0.047574 -0.044521 8 H 0.001949 -0.000036 -0.000025 -0.037396 0.001710 -0.003627 9 C 0.267350 -0.044521 -0.047574 -0.088236 -0.002723 0.004126 10 H -0.037396 -0.003627 0.001710 0.001949 -0.000025 -0.000036 11 C -0.091857 0.003325 -0.000210 0.003385 0.000538 -0.000035 12 H 0.002364 -0.000034 -0.000039 -0.000044 0.000007 0.000001 13 H -0.001405 -0.000006 0.000542 0.002492 -0.000044 -0.000055 14 C 0.003385 -0.000035 0.000538 -0.091857 -0.000210 0.003325 15 H 0.002492 -0.000055 -0.000044 -0.001405 0.000542 -0.000006 16 H -0.000044 0.000001 0.000007 0.002364 -0.000039 -0.000034 7 8 9 10 11 12 1 C -0.088236 0.001949 0.267350 -0.037396 -0.091857 0.002364 2 H 0.004126 -0.000036 -0.044521 -0.003627 0.003325 -0.000034 3 H -0.002723 -0.000025 -0.047574 0.001710 -0.000210 -0.000039 4 C 0.267350 -0.037396 -0.088236 0.001949 0.003385 -0.000044 5 H -0.047574 0.001710 -0.002723 -0.000025 0.000538 0.000007 6 H -0.044521 -0.003627 0.004126 -0.000036 -0.000035 0.000001 7 C 5.320725 0.411243 0.001655 -0.000102 -0.021784 0.000561 8 H 0.411243 0.453233 -0.000102 -0.000001 -0.000378 0.000000 9 C 0.001655 -0.000102 5.320725 0.411243 0.523558 -0.045849 10 H -0.000102 -0.000001 0.411243 0.453233 -0.045619 -0.002766 11 C -0.021784 -0.000378 0.523558 -0.045619 5.572851 0.385418 12 H 0.000561 0.000000 -0.045849 -0.002766 0.385418 0.455164 13 H -0.009824 -0.000367 -0.053637 0.002274 0.447897 -0.022044 14 C 0.523558 -0.045619 -0.021784 -0.000378 -0.132312 0.002800 15 H -0.053637 0.002274 -0.009824 -0.000367 -0.104480 0.003512 16 H -0.045849 -0.002766 0.000561 0.000000 0.002800 -0.000075 13 14 15 16 1 C -0.001405 0.003385 0.002492 -0.000044 2 H -0.000006 -0.000035 -0.000055 0.000001 3 H 0.000542 0.000538 -0.000044 0.000007 4 C 0.002492 -0.091857 -0.001405 0.002364 5 H -0.000044 -0.000210 0.000542 -0.000039 6 H -0.000055 0.003325 -0.000006 -0.000034 7 C -0.009824 0.523558 -0.053637 -0.045849 8 H -0.000367 -0.045619 0.002274 -0.002766 9 C -0.053637 -0.021784 -0.009824 0.000561 10 H 0.002274 -0.000378 -0.000367 0.000000 11 C 0.447897 -0.132312 -0.104480 0.002800 12 H -0.022044 0.002800 0.003512 -0.000075 13 H 0.486898 -0.104480 -0.074699 0.003512 14 C -0.104480 5.572851 0.447897 0.385418 15 H -0.074699 0.447897 0.486898 -0.022044 16 H 0.003512 0.385418 -0.022044 0.455164 Mulliken charges: 1 1 C -0.451081 2 H 0.213595 3 H 0.231674 4 C -0.451081 5 H 0.231674 6 H 0.213595 7 C -0.214967 8 H 0.219906 9 C -0.214967 10 H 0.219906 11 C -0.543098 12 H 0.221024 13 H 0.322948 14 C -0.543098 15 H 0.322948 16 H 0.221024 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005813 4 C -0.005813 7 C 0.004939 9 C 0.004939 11 C 0.000874 14 C 0.000874 Electronic spatial extent (au): = 583.1180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0639 Tot= 0.0639 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3633 YY= -40.3916 ZZ= -35.9721 XY= 3.0400 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4543 YY= -1.4826 ZZ= 2.9369 XY= 3.0400 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.0770 XYY= 0.0000 XXY= 0.0000 XXZ= -2.0217 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.0797 XYZ= 1.7642 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -74.1073 YYYY= -392.9740 ZZZZ= -322.8393 XXXY= -11.9430 XXXZ= 0.0000 YYYX= 8.2602 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -78.2370 XXZZ= -70.3383 YYZZ= -114.9373 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.2881 N-N= 2.329150367836D+02 E-N=-1.004352201903D+03 KE= 2.317243173731D+02 Symmetry A KE= 1.165422697312D+02 Symmetry B KE= 1.151820476419D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001332120 0.001858040 0.003462168 2 1 0.001243039 0.001031468 -0.002055208 3 1 0.000858850 0.000044975 0.000897803 4 6 -0.001316136 -0.001822023 0.003487332 5 1 -0.000854710 -0.000035647 0.000902162 6 1 -0.001252454 -0.001052685 -0.002038667 7 6 0.012840294 -0.003991040 0.001796582 8 1 -0.001440462 0.004380493 -0.002491422 9 6 -0.012831990 0.004009753 0.001814162 10 1 0.001429091 -0.004406116 -0.002452483 11 6 -0.046512400 0.064342645 0.000468895 12 1 -0.002349780 -0.002074236 -0.001468141 13 1 -0.045287579 0.057295260 -0.001065139 14 6 0.046515599 -0.064335438 0.000921829 15 1 0.045283566 -0.057304302 -0.000679517 16 1 0.002342952 0.002058851 -0.001500355 ------------------------------------------------------------------- Cartesian Forces: Max 0.064342645 RMS 0.022255633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.443831677 RMS 0.106310466 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 0.00651 0.00651 0.01718 0.01718 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04203 Eigenvalues --- 0.04203 0.05447 0.05447 0.09100 0.09100 Eigenvalues --- 0.12680 0.12680 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27439 0.31485 0.31485 Eigenvalues --- 0.35176 0.35176 0.35561 0.35561 0.36354 Eigenvalues --- 0.36354 0.36656 0.36656 0.36806 0.36806 Eigenvalues --- 0.62902 0.62902 RFO step: Lambda=-7.89433823D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.31342865 RMS(Int)= 0.01287641 Iteration 2 RMS(Cart)= 0.03858501 RMS(Int)= 0.00099991 Iteration 3 RMS(Cart)= 0.00070972 RMS(Int)= 0.00098145 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00098145 ClnCor: largest displacement from symmetrization is 8.20D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05390 -0.00249 0.00000 -0.00082 -0.00082 2.05308 R2 2.04773 0.00043 0.00000 0.00014 0.00014 2.04787 R3 2.93381 0.15846 0.00000 0.05635 0.05635 2.99016 R4 2.85096 0.05480 0.00000 0.01877 0.01877 2.86974 R5 2.04773 0.00043 0.00000 0.00014 0.00014 2.04787 R6 2.05390 -0.00249 0.00000 -0.00082 -0.00082 2.05308 R7 2.85096 0.05480 0.00000 0.01877 0.01877 2.86974 R8 2.03531 -0.00109 0.00000 -0.00036 -0.00036 2.03495 R9 2.48715 -0.01968 0.00000 -0.00525 -0.00525 2.48190 R10 2.03531 -0.00109 0.00000 -0.00036 -0.00036 2.03495 R11 2.48715 -0.01968 0.00000 -0.00525 -0.00525 2.48190 R12 2.02839 0.00282 0.00000 0.00092 0.00092 2.02931 R13 2.03068 -0.03325 0.00000 -0.01088 -0.01088 2.01980 R14 2.03068 -0.03325 0.00000 -0.01088 -0.01088 2.01980 R15 2.02839 0.00282 0.00000 0.00092 0.00092 2.02931 A1 1.87949 0.05765 0.00000 0.01800 0.01535 1.89484 A2 1.89797 -0.18995 0.00000 -0.07405 -0.07282 1.82515 A3 1.91309 -0.11877 0.00000 -0.04465 -0.04249 1.87061 A4 1.90268 -0.06035 0.00000 -0.01850 -0.01927 1.88341 A5 1.92527 -0.14567 0.00000 -0.05344 -0.05577 1.86950 A6 1.94398 0.44383 0.00000 0.16747 0.16814 2.11213 A7 1.90268 -0.06035 0.00000 -0.01850 -0.01927 1.88341 A8 1.89797 -0.18995 0.00000 -0.07405 -0.07282 1.82515 A9 1.94398 0.44383 0.00000 0.16747 0.16814 2.11213 A10 1.87949 0.05765 0.00000 0.01800 0.01535 1.89484 A11 1.92527 -0.14567 0.00000 -0.05344 -0.05577 1.86950 A12 1.91309 -0.11877 0.00000 -0.04465 -0.04249 1.87061 A13 2.01603 -0.06474 0.00000 -0.02421 -0.02429 1.99174 A14 2.17761 0.13256 0.00000 0.04969 0.04961 2.22722 A15 2.08941 -0.06703 0.00000 -0.02512 -0.02520 2.06421 A16 2.01603 -0.06474 0.00000 -0.02421 -0.02429 1.99174 A17 2.17761 0.13256 0.00000 0.04969 0.04961 2.22722 A18 2.08941 -0.06703 0.00000 -0.02512 -0.02520 2.06421 A19 2.12702 -0.00804 0.00000 -0.00321 -0.00329 2.12373 A20 2.12583 0.01364 0.00000 0.00543 0.00535 2.13118 A21 2.03033 -0.00573 0.00000 -0.00229 -0.00237 2.02796 A22 2.12583 0.01364 0.00000 0.00543 0.00535 2.13118 A23 2.12702 -0.00804 0.00000 -0.00321 -0.00329 2.12373 A24 2.03033 -0.00573 0.00000 -0.00229 -0.00237 2.02796 D1 1.04035 -0.02794 0.00000 -0.01344 -0.01478 1.02557 D2 -1.00429 0.04342 0.00000 0.01692 0.01481 -0.98948 D3 -3.11438 0.03702 0.00000 0.01586 0.01615 -3.09823 D4 3.08499 -0.09930 0.00000 -0.04380 -0.04438 3.04061 D5 1.04035 -0.02794 0.00000 -0.01344 -0.01478 1.02557 D6 -1.06974 -0.03434 0.00000 -0.01450 -0.01344 -1.08318 D7 -1.06974 -0.03434 0.00000 -0.01450 -0.01344 -1.08318 D8 -3.11438 0.03702 0.00000 0.01586 0.01615 -3.09823 D9 1.05872 0.03061 0.00000 0.01481 0.01749 1.07621 D10 -0.02443 -0.06055 0.00000 -0.02725 -0.02664 -0.05107 D11 3.13478 -0.11214 0.00000 -0.05144 -0.05085 3.08393 D12 -2.09109 0.02980 0.00000 0.01042 0.00928 -2.08181 D13 1.06812 -0.02178 0.00000 -0.01376 -0.01494 1.05319 D14 2.07678 -0.09177 0.00000 -0.04189 -0.04132 2.03546 D15 -1.04720 -0.14335 0.00000 -0.06608 -0.06554 -1.11273 D16 2.07678 -0.09177 0.00000 -0.04189 -0.04132 2.03546 D17 -1.04720 -0.14335 0.00000 -0.06608 -0.06554 -1.11273 D18 -2.09109 0.02980 0.00000 0.01042 0.00928 -2.08181 D19 1.06812 -0.02178 0.00000 -0.01376 -0.01494 1.05319 D20 -0.02443 -0.06055 0.00000 -0.02725 -0.02664 -0.05107 D21 3.13478 -0.11214 0.00000 -0.05144 -0.05085 3.08393 D22 -0.01813 -0.02864 0.00000 -0.01297 -0.01299 -0.03112 D23 3.12644 0.02544 0.00000 0.01193 0.01191 3.13836 D24 -3.14141 -0.08237 0.00000 -0.03815 -0.03813 3.10364 D25 0.00316 -0.02830 0.00000 -0.01325 -0.01323 -0.01007 D26 3.12644 0.02544 0.00000 0.01193 0.01191 3.13836 D27 -0.01813 -0.02864 0.00000 -0.01297 -0.01299 -0.03112 D28 0.00316 -0.02830 0.00000 -0.01325 -0.01323 -0.01007 D29 -3.14141 -0.08237 0.00000 -0.03815 -0.03813 3.10364 Item Value Threshold Converged? Maximum Force 0.443832 0.000450 NO RMS Force 0.106310 0.000300 NO Maximum Displacement 0.991169 0.001800 NO RMS Displacement 0.343380 0.001200 NO Predicted change in Energy=-2.879481D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745977 0.587222 0.290886 2 1 0 -1.277816 0.394907 1.218527 3 1 0 -0.321156 1.583114 0.336789 4 6 0 0.447600 -0.451586 0.293525 5 1 0 0.023019 -1.446938 0.351701 6 1 0 0.983696 -0.249678 1.216667 7 6 0 1.473186 -0.467962 -0.826320 8 1 0 2.475519 -0.235804 -0.508458 9 6 0 -1.776703 0.592015 -0.824339 10 1 0 -2.777558 0.363188 -0.499480 11 6 0 -1.578581 0.844914 -2.097806 12 1 0 -2.382160 0.818719 -2.809679 13 1 0 -0.617309 1.112278 -2.481050 14 6 0 1.269215 -0.734042 -2.096173 15 1 0 0.306196 -1.005342 -2.472199 16 1 0 2.069509 -0.715246 -2.811968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086442 0.000000 3 H 1.083688 1.761958 0.000000 4 C 1.582326 2.132895 2.175514 0.000000 5 H 2.175514 2.415771 3.049573 1.083688 0.000000 6 H 2.132895 2.351581 2.415771 1.086442 1.761958 7 C 2.699304 3.534679 2.963005 1.518600 2.109292 8 H 3.419701 4.179450 3.441555 2.191391 2.867312 9 C 1.518600 2.112118 2.109292 2.699304 2.963005 10 H 2.191391 2.280742 2.867312 3.419701 3.441555 11 C 2.542732 3.360213 2.837836 3.391871 3.717230 12 H 3.513430 4.198290 3.838268 4.387606 4.573009 13 H 2.824158 3.825933 2.872213 3.358268 3.870928 14 C 3.391871 4.330026 3.717230 2.542732 2.837836 15 H 3.358268 4.253381 3.870928 2.824158 2.872213 16 H 4.387606 5.355550 4.573009 3.513430 3.838268 6 7 8 9 10 6 H 0.000000 7 C 2.112118 0.000000 8 H 2.280742 1.076850 0.000000 9 C 3.534679 3.418381 4.343554 0.000000 10 H 4.179450 4.343554 5.287125 1.076850 0.000000 11 C 4.330026 3.557190 4.486615 1.313366 2.055298 12 H 5.355550 4.522494 5.477653 2.087954 2.387649 13 H 4.253381 3.099267 3.908200 2.087956 3.025629 14 C 3.360213 1.313366 2.055298 3.557190 4.486615 15 H 3.825933 2.087956 3.025629 3.099267 3.908200 16 H 4.198290 2.087954 2.387649 4.522494 5.477653 11 12 13 14 15 11 C 0.000000 12 H 1.073866 0.000000 13 H 1.068833 1.819031 0.000000 14 C 3.256232 4.031463 2.667583 0.000000 15 H 2.667583 3.266243 2.310250 1.068833 0.000000 16 H 4.031463 4.708547 3.266243 1.073866 1.819031 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.308511 -0.728532 -1.162235 2 1 0 -0.044613 -1.174944 -2.087642 3 1 0 1.386800 -0.633846 -1.214276 4 6 0 -0.308511 0.728532 -1.162235 5 1 0 -1.386800 0.633846 -1.214276 6 1 0 0.044613 1.174944 -2.087642 7 6 0 0.000571 1.709190 -0.044683 8 1 0 0.530581 2.589770 -0.366048 9 6 0 -0.000571 -1.709190 -0.044683 10 1 0 -0.530581 -2.589770 -0.366048 11 6 0 0.308511 -1.598619 1.226998 12 1 0 0.038202 -2.353963 1.940844 13 1 0 0.863198 -0.767596 1.606639 14 6 0 -0.308511 1.598619 1.226998 15 1 0 -0.863198 0.767596 1.606639 16 1 0 -0.038202 2.353963 1.940844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9517325 2.7440391 1.8790477 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3834772007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\1_react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997187 0.000000 0.000000 -0.074951 Ang= -8.60 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.675151539 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.009500446 0.004793293 -0.003416043 2 1 0.002598801 0.004518993 -0.000213917 3 1 0.001928801 0.000475656 0.004508950 4 6 -0.009515944 -0.004828216 -0.003322441 5 1 -0.001908030 -0.000428849 0.004522462 6 1 -0.002599650 -0.004520905 -0.000155110 7 6 0.002567607 0.014650966 0.002523481 8 1 -0.000057590 0.001592943 -0.000939917 9 6 -0.002555623 -0.014623962 0.002686986 10 1 0.000053303 -0.001602601 -0.000923610 11 6 0.000973880 0.006685889 -0.002670520 12 1 -0.000868166 0.000485867 0.000935952 13 1 0.001647339 0.000249445 -0.000943430 14 6 -0.000985994 -0.006713187 -0.002596569 15 1 -0.001651655 -0.000259171 -0.000933207 16 1 0.000872474 -0.000476160 0.000936934 ------------------------------------------------------------------- Cartesian Forces: Max 0.014650966 RMS 0.004405253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009371295 RMS 0.002801737 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.04D-02 DEPred=-2.88D-01 R= 3.14D-01 Trust test= 3.14D-01 RLast= 3.42D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00651 0.00717 0.01714 0.01757 Eigenvalues --- 0.03198 0.03199 0.03200 0.03225 0.03323 Eigenvalues --- 0.03544 0.05325 0.05435 0.10523 0.10526 Eigenvalues --- 0.13598 0.13748 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.22000 0.22017 Eigenvalues --- 0.22197 0.27195 0.31386 0.31485 0.35175 Eigenvalues --- 0.35176 0.35561 0.35561 0.36354 0.36354 Eigenvalues --- 0.36593 0.36656 0.36806 0.36806 0.62814 Eigenvalues --- 0.62902 2.60833 RFO step: Lambda=-6.34272259D-03 EMin= 2.30257398D-03 Quartic linear search produced a step of -0.07338. Iteration 1 RMS(Cart)= 0.16120000 RMS(Int)= 0.00818002 Iteration 2 RMS(Cart)= 0.01795987 RMS(Int)= 0.00052209 Iteration 3 RMS(Cart)= 0.00015945 RMS(Int)= 0.00051646 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051646 ClnCor: largest displacement from symmetrization is 3.06D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05308 -0.00225 0.00006 -0.00552 -0.00546 2.04761 R2 2.04787 0.00138 -0.00001 0.00349 0.00348 2.05135 R3 2.99016 -0.00937 -0.00413 -0.05229 -0.05642 2.93374 R4 2.86974 0.00115 -0.00138 -0.00374 -0.00512 2.86462 R5 2.04787 0.00138 -0.00001 0.00349 0.00348 2.05135 R6 2.05308 -0.00225 0.00006 -0.00552 -0.00546 2.04761 R7 2.86974 0.00115 -0.00138 -0.00374 -0.00512 2.86462 R8 2.03495 0.00001 0.00003 0.00016 0.00019 2.03514 R9 2.48190 0.00429 0.00039 0.00817 0.00856 2.49046 R10 2.03495 0.00001 0.00003 0.00016 0.00019 2.03514 R11 2.48190 0.00429 0.00039 0.00817 0.00856 2.49046 R12 2.02931 0.00002 -0.00007 -0.00030 -0.00037 2.02894 R13 2.01980 0.00188 0.00080 0.00874 0.00954 2.02934 R14 2.01980 0.00188 0.00080 0.00874 0.00954 2.02934 R15 2.02931 0.00002 -0.00007 -0.00030 -0.00037 2.02894 A1 1.89484 -0.00314 -0.00113 -0.03557 -0.03749 1.85735 A2 1.82515 0.00091 0.00534 0.01631 0.02144 1.84660 A3 1.87061 0.00298 0.00312 0.02273 0.02491 1.89551 A4 1.88341 0.00210 0.00141 0.02358 0.02664 1.91005 A5 1.86950 0.00497 0.00409 0.06423 0.06896 1.93846 A6 2.11213 -0.00796 -0.01234 -0.09287 -0.10448 2.00765 A7 1.88341 0.00210 0.00141 0.02358 0.02664 1.91005 A8 1.82515 0.00091 0.00534 0.01631 0.02144 1.84660 A9 2.11213 -0.00796 -0.01234 -0.09287 -0.10448 2.00765 A10 1.89484 -0.00314 -0.00113 -0.03557 -0.03749 1.85735 A11 1.86950 0.00497 0.00409 0.06423 0.06896 1.93846 A12 1.87061 0.00298 0.00312 0.02273 0.02491 1.89551 A13 1.99174 0.00191 0.00178 0.01815 0.01935 2.01109 A14 2.22722 -0.00242 -0.00364 -0.02907 -0.03329 2.19393 A15 2.06421 0.00050 0.00185 0.01056 0.01183 2.07604 A16 1.99174 0.00191 0.00178 0.01815 0.01935 2.01109 A17 2.22722 -0.00242 -0.00364 -0.02907 -0.03329 2.19393 A18 2.06421 0.00050 0.00185 0.01056 0.01183 2.07604 A19 2.12373 -0.00169 0.00024 -0.00810 -0.00786 2.11588 A20 2.13118 0.00109 -0.00039 0.00394 0.00355 2.13473 A21 2.02796 0.00059 0.00017 0.00420 0.00438 2.03234 A22 2.13118 0.00109 -0.00039 0.00394 0.00355 2.13473 A23 2.12373 -0.00169 0.00024 -0.00810 -0.00786 2.11588 A24 2.02796 0.00059 0.00017 0.00420 0.00438 2.03234 D1 1.02557 -0.00117 0.00108 -0.02607 -0.02481 1.00075 D2 -0.98948 0.00104 -0.00109 -0.00379 -0.00454 -0.99401 D3 -3.09823 0.00152 -0.00119 0.01321 0.01202 -3.08620 D4 3.04061 -0.00338 0.00326 -0.04834 -0.04509 2.99552 D5 1.02557 -0.00117 0.00108 -0.02607 -0.02481 1.00075 D6 -1.08318 -0.00069 0.00099 -0.00907 -0.00825 -1.09144 D7 -1.08318 -0.00069 0.00099 -0.00907 -0.00825 -1.09144 D8 -3.09823 0.00152 -0.00119 0.01321 0.01202 -3.08620 D9 1.07621 0.00201 -0.00128 0.03020 0.02858 1.10479 D10 -0.05107 -0.00082 0.00195 -0.11328 -0.11091 -0.16198 D11 3.08393 -0.00290 0.00373 -0.17961 -0.17552 2.90840 D12 -2.08181 -0.00114 -0.00068 -0.11531 -0.11690 -2.19871 D13 1.05319 -0.00322 0.00110 -0.18165 -0.18151 0.87167 D14 2.03546 -0.00254 0.00303 -0.13608 -0.13247 1.90298 D15 -1.11273 -0.00461 0.00481 -0.20242 -0.19708 -1.30981 D16 2.03546 -0.00254 0.00303 -0.13608 -0.13247 1.90298 D17 -1.11273 -0.00461 0.00481 -0.20242 -0.19708 -1.30981 D18 -2.08181 -0.00114 -0.00068 -0.11531 -0.11690 -2.19871 D19 1.05319 -0.00322 0.00110 -0.18165 -0.18151 0.87167 D20 -0.05107 -0.00082 0.00195 -0.11328 -0.11091 -0.16198 D21 3.08393 -0.00290 0.00373 -0.17961 -0.17552 2.90840 D22 -0.03112 0.00128 0.00095 0.05296 0.05386 0.02274 D23 3.13836 0.00176 -0.00087 0.05116 0.05023 -3.09460 D24 3.10364 -0.00087 0.00280 -0.01577 -0.01292 3.09072 D25 -0.01007 -0.00039 0.00097 -0.01757 -0.01655 -0.02662 D26 3.13836 0.00176 -0.00087 0.05116 0.05023 -3.09460 D27 -0.03112 0.00128 0.00095 0.05296 0.05386 0.02274 D28 -0.01007 -0.00039 0.00097 -0.01757 -0.01655 -0.02662 D29 3.10364 -0.00087 0.00280 -0.01577 -0.01292 3.09072 Item Value Threshold Converged? Maximum Force 0.009371 0.000450 NO RMS Force 0.002802 0.000300 NO Maximum Displacement 0.410110 0.001800 NO RMS Displacement 0.150789 0.001200 NO Predicted change in Energy=-6.735636D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717691 0.596406 0.312935 2 1 0 -1.270145 0.437944 1.231503 3 1 0 -0.287050 1.590500 0.381491 4 6 0 0.419416 -0.460540 0.315797 5 1 0 -0.010881 -1.453859 0.396634 6 1 0 0.976085 -0.292578 1.230123 7 6 0 1.377179 -0.375361 -0.856109 8 1 0 2.365150 -0.019894 -0.616568 9 6 0 -1.680832 0.499108 -0.853608 10 1 0 -2.667682 0.146167 -0.605853 11 6 0 -1.430193 0.875841 -2.091388 12 1 0 -2.182069 0.813557 -2.855307 13 1 0 -0.479960 1.279158 -2.387376 14 6 0 1.120858 -0.764897 -2.088752 15 1 0 0.169284 -1.171238 -2.376170 16 1 0 1.869211 -0.710553 -2.856725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083551 0.000000 3 H 1.085529 1.737061 0.000000 4 C 1.552467 2.121415 2.170293 0.000000 5 H 2.170293 2.421088 3.056897 1.085529 0.000000 6 H 2.121415 2.362036 2.421088 1.083551 1.737061 7 C 2.588334 3.468127 2.857607 1.515892 2.158525 8 H 3.278369 4.103699 3.259395 2.202125 2.954379 9 C 1.515892 2.126051 2.158525 2.588334 2.857607 10 H 2.202125 2.326827 2.954379 3.278369 3.259395 11 C 2.523194 3.355439 2.816494 3.316852 3.692181 12 H 3.497043 4.204129 3.830351 4.294991 4.519994 13 H 2.795415 3.798463 2.792986 3.338049 3.929393 14 C 3.316852 4.264717 3.692181 2.523194 2.816494 15 H 3.338049 4.204369 3.929393 2.795415 2.792986 16 H 4.294991 5.280928 4.519994 3.497043 3.830351 6 7 8 9 10 6 H 0.000000 7 C 2.126051 0.000000 8 H 2.326827 1.076951 0.000000 9 C 3.468127 3.180587 4.086015 0.000000 10 H 4.103699 4.086015 5.035582 1.076951 0.000000 11 C 4.264717 3.312515 4.169180 1.317895 2.066547 12 H 5.280928 4.251889 5.136516 2.087322 2.396095 13 H 4.204369 2.920818 3.594155 2.098337 3.040332 14 C 3.355439 1.317895 2.066547 3.312515 4.169180 15 H 3.798463 2.098337 3.040332 2.920818 3.594155 16 H 4.204129 2.087322 2.396095 4.251889 5.136516 11 12 13 14 15 11 C 0.000000 12 H 1.073670 0.000000 13 H 1.073879 1.825628 0.000000 14 C 3.033132 3.740114 2.613418 0.000000 15 H 2.613418 3.114136 2.534972 1.073879 0.000000 16 H 3.740114 4.328485 3.114136 1.073670 1.825628 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271501 -0.727204 -1.184494 2 1 0 -0.091003 -1.177507 -2.100955 3 1 0 1.354296 -0.708546 -1.259191 4 6 0 -0.271501 0.727204 -1.184494 5 1 0 -1.354296 0.708546 -1.259191 6 1 0 0.091003 1.177507 -2.100955 7 6 0 0.179380 1.580144 -0.015250 8 1 0 0.883615 2.357647 -0.258902 9 6 0 -0.179380 -1.580144 -0.015250 10 1 0 -0.883615 -2.357647 -0.258902 11 6 0 0.271501 -1.492065 1.219981 12 1 0 -0.068673 -2.163153 1.985939 13 1 0 1.008597 -0.767627 1.511689 14 6 0 -0.271501 1.492065 1.219981 15 1 0 -1.008597 0.767627 1.511689 16 1 0 0.068673 2.163153 1.985939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7883116 3.0941356 2.0531010 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0160646037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\1_react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999425 0.000000 0.000000 0.033896 Ang= 3.88 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.679972165 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001829652 0.000553966 0.000840321 2 1 -0.002203037 0.002045632 0.000598503 3 1 0.000924498 -0.001315131 -0.003632391 4 6 0.001833511 -0.000545270 0.000837593 5 1 -0.000941228 0.001277433 -0.003641536 6 1 0.002205816 -0.002039371 0.000609534 7 6 0.002710215 -0.005334048 0.001571845 8 1 -0.001492961 0.003540350 -0.001521821 9 6 -0.002703084 0.005350119 0.001528923 10 1 0.001486030 -0.003555969 -0.001491895 11 6 -0.002184202 0.006081228 0.001921821 12 1 -0.000093202 -0.001153774 -0.000603727 13 1 -0.003081135 -0.000070799 0.000819592 14 6 0.002193164 -0.006061033 0.001974682 15 1 0.003084871 0.000079217 0.000804633 16 1 0.000090397 0.001147453 -0.000616076 ------------------------------------------------------------------- Cartesian Forces: Max 0.006081228 RMS 0.002434152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021097007 RMS 0.005122092 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.82D-03 DEPred=-6.74D-03 R= 7.16D-01 TightC=F SS= 1.41D+00 RLast= 5.94D-01 DXNew= 5.0454D-01 1.7832D+00 Trust test= 7.16D-01 RLast= 5.94D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00651 0.00859 0.01718 0.02213 Eigenvalues --- 0.03168 0.03198 0.03200 0.03267 0.03764 Eigenvalues --- 0.04614 0.05428 0.06370 0.09655 0.09978 Eigenvalues --- 0.13099 0.13700 0.15875 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16060 0.21992 0.22007 Eigenvalues --- 0.22061 0.28016 0.31339 0.31485 0.35176 Eigenvalues --- 0.35273 0.35561 0.35646 0.36354 0.36359 Eigenvalues --- 0.36656 0.36740 0.36806 0.36820 0.62847 Eigenvalues --- 0.62902 2.11860 RFO step: Lambda=-4.00889062D-03 EMin= 2.21746420D-03 Quartic linear search produced a step of -0.02953. Iteration 1 RMS(Cart)= 0.07145481 RMS(Int)= 0.00257544 Iteration 2 RMS(Cart)= 0.00496814 RMS(Int)= 0.00020083 Iteration 3 RMS(Cart)= 0.00001032 RMS(Int)= 0.00020077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020077 ClnCor: largest displacement from symmetrization is 3.86D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04761 0.00133 0.00016 0.00262 0.00278 2.05040 R2 2.05135 -0.00107 -0.00010 -0.00204 -0.00214 2.04921 R3 2.93374 0.01250 0.00167 0.00320 0.00487 2.93860 R4 2.86462 0.00208 0.00015 -0.00315 -0.00300 2.86162 R5 2.05135 -0.00107 -0.00010 -0.00204 -0.00214 2.04921 R6 2.04761 0.00133 0.00016 0.00262 0.00278 2.05040 R7 2.86462 0.00208 0.00015 -0.00315 -0.00300 2.86162 R8 2.03514 -0.00054 -0.00001 -0.00113 -0.00114 2.03400 R9 2.49046 -0.00164 -0.00025 0.00090 0.00065 2.49111 R10 2.03514 -0.00054 -0.00001 -0.00113 -0.00114 2.03400 R11 2.49046 -0.00164 -0.00025 0.00090 0.00065 2.49111 R12 2.02894 0.00056 0.00001 0.00092 0.00093 2.02987 R13 2.02934 -0.00298 -0.00028 -0.00110 -0.00138 2.02796 R14 2.02934 -0.00298 -0.00028 -0.00110 -0.00138 2.02796 R15 2.02894 0.00056 0.00001 0.00092 0.00093 2.02987 A1 1.85735 0.00320 0.00111 0.00235 0.00345 1.86080 A2 1.84660 -0.00646 -0.00063 0.02680 0.02616 1.87276 A3 1.89551 -0.00699 -0.00074 -0.00479 -0.00532 1.89019 A4 1.91005 -0.00447 -0.00079 -0.00301 -0.00396 1.90609 A5 1.93846 -0.00751 -0.00204 0.00755 0.00535 1.94380 A6 2.00765 0.02110 0.00309 -0.02602 -0.02299 1.98467 A7 1.91005 -0.00447 -0.00079 -0.00301 -0.00396 1.90609 A8 1.84660 -0.00646 -0.00063 0.02680 0.02616 1.87276 A9 2.00765 0.02110 0.00309 -0.02602 -0.02299 1.98467 A10 1.85735 0.00320 0.00111 0.00235 0.00345 1.86080 A11 1.93846 -0.00751 -0.00204 0.00755 0.00535 1.94380 A12 1.89551 -0.00699 -0.00074 -0.00479 -0.00532 1.89019 A13 2.01109 -0.00162 -0.00057 0.01254 0.01162 2.02271 A14 2.19393 0.00489 0.00098 -0.01236 -0.01173 2.18220 A15 2.07604 -0.00332 -0.00035 0.00277 0.00207 2.07811 A16 2.01109 -0.00162 -0.00057 0.01254 0.01162 2.02271 A17 2.19393 0.00489 0.00098 -0.01236 -0.01173 2.18220 A18 2.07604 -0.00332 -0.00035 0.00277 0.00207 2.07811 A19 2.11588 -0.00029 0.00023 -0.00056 -0.00084 2.11503 A20 2.13473 0.00040 -0.00010 -0.00034 -0.00096 2.13377 A21 2.03234 -0.00012 -0.00013 0.00211 0.00146 2.03381 A22 2.13473 0.00040 -0.00010 -0.00034 -0.00096 2.13377 A23 2.11588 -0.00029 0.00023 -0.00056 -0.00084 2.11503 A24 2.03234 -0.00012 -0.00013 0.00211 0.00146 2.03381 D1 1.00075 -0.00050 0.00073 0.13333 0.13396 1.13471 D2 -0.99401 0.00121 0.00013 0.11822 0.11819 -0.87582 D3 -3.08620 0.00196 -0.00036 0.12091 0.12058 -2.96562 D4 2.99552 -0.00221 0.00133 0.14845 0.14973 -3.13794 D5 1.00075 -0.00050 0.00073 0.13333 0.13396 1.13471 D6 -1.09144 0.00024 0.00024 0.13602 0.13635 -0.95509 D7 -1.09144 0.00024 0.00024 0.13602 0.13635 -0.95509 D8 -3.08620 0.00196 -0.00036 0.12091 0.12058 -2.96562 D9 1.10479 0.00270 -0.00084 0.12360 0.12297 1.22776 D10 -0.16198 -0.00507 0.00328 -0.14486 -0.14169 -0.30367 D11 2.90840 -0.00589 0.00518 -0.09538 -0.09021 2.81820 D12 -2.19871 -0.00048 0.00345 -0.14915 -0.14571 -2.34442 D13 0.87167 -0.00130 0.00536 -0.09967 -0.09423 0.77745 D14 1.90298 -0.00489 0.00391 -0.13066 -0.12677 1.77621 D15 -1.30981 -0.00571 0.00582 -0.08118 -0.07529 -1.38510 D16 1.90298 -0.00489 0.00391 -0.13066 -0.12677 1.77621 D17 -1.30981 -0.00571 0.00582 -0.08118 -0.07529 -1.38510 D18 -2.19871 -0.00048 0.00345 -0.14915 -0.14571 -2.34442 D19 0.87167 -0.00130 0.00536 -0.09967 -0.09423 0.77745 D20 -0.16198 -0.00507 0.00328 -0.14486 -0.14169 -0.30367 D21 2.90840 -0.00589 0.00518 -0.09538 -0.09021 2.81820 D22 0.02274 -0.00057 -0.00159 0.01612 0.01459 0.03733 D23 -3.09460 -0.00064 -0.00148 -0.04606 -0.04746 3.14112 D24 3.09072 -0.00133 0.00038 0.06760 0.06791 -3.12456 D25 -0.02662 -0.00140 0.00049 0.00543 0.00585 -0.02077 D26 -3.09460 -0.00064 -0.00148 -0.04606 -0.04746 3.14112 D27 0.02274 -0.00057 -0.00159 0.01612 0.01459 0.03733 D28 -0.02662 -0.00140 0.00049 0.00543 0.00585 -0.02077 D29 3.09072 -0.00133 0.00038 0.06760 0.06791 -3.12456 Item Value Threshold Converged? Maximum Force 0.021097 0.000450 NO RMS Force 0.005122 0.000300 NO Maximum Displacement 0.232762 0.001800 NO RMS Displacement 0.072161 0.001200 NO Predicted change in Energy=-2.680721D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688179 0.628226 0.300202 2 1 0 -1.226309 0.561116 1.239983 3 1 0 -0.197544 1.595248 0.292190 4 6 0 0.389847 -0.492490 0.303531 5 1 0 -0.100797 -1.459531 0.307799 6 1 0 0.932292 -0.415655 1.240080 7 6 0 1.385008 -0.383604 -0.832655 8 1 0 2.346134 0.028472 -0.577788 9 6 0 -1.688553 0.507594 -0.830205 10 1 0 -2.648487 0.098205 -0.566662 11 6 0 -1.471796 0.881449 -2.075596 12 1 0 -2.227515 0.766680 -2.830274 13 1 0 -0.529558 1.281513 -2.397750 14 6 0 1.162533 -0.770342 -2.073095 15 1 0 0.218833 -1.173702 -2.386746 16 1 0 1.914771 -0.663420 -2.832389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085023 0.000000 3 H 1.084397 1.739568 0.000000 4 C 1.555042 2.144525 2.168826 0.000000 5 H 2.168826 2.493743 3.056350 1.084397 0.000000 6 H 2.144525 2.369312 2.493743 1.085023 1.739568 7 C 2.570072 3.465155 2.772292 1.514305 2.160062 8 H 3.215218 4.043556 3.111582 2.207981 2.997646 9 C 1.514305 2.121841 2.160062 2.570072 2.772292 10 H 2.207981 2.345387 2.997646 3.215218 3.111582 11 C 2.514477 3.340051 2.782021 3.318685 3.611149 12 H 3.491219 4.196625 3.815375 4.272801 4.396186 13 H 2.780448 3.773265 2.728450 3.359957 3.875197 14 C 3.318685 4.296025 3.611149 2.514477 2.782021 15 H 3.359957 4.272142 3.875197 2.780448 2.728450 16 H 4.272801 5.286784 4.396186 3.491219 3.815375 6 7 8 9 10 6 H 0.000000 7 C 2.121841 0.000000 8 H 2.345387 1.076349 0.000000 9 C 3.465155 3.200159 4.070868 0.000000 10 H 4.043556 4.070868 4.995120 1.076349 0.000000 11 C 4.296025 3.362527 4.188984 1.318238 2.067597 12 H 5.286784 4.285319 5.151399 2.087554 2.397502 13 H 4.272142 2.981225 3.626565 2.097479 3.040224 14 C 3.340051 1.318238 2.067597 3.362527 4.188984 15 H 3.773265 2.097479 3.040224 2.981225 3.626565 16 H 4.196625 2.087554 2.397502 4.285319 5.151399 11 12 13 14 15 11 C 0.000000 12 H 1.074161 0.000000 13 H 1.073148 1.826250 0.000000 14 C 3.109358 3.798445 2.679306 0.000000 15 H 2.679306 3.153794 2.566767 1.073148 0.000000 16 H 3.798445 4.382205 3.153794 1.074161 1.826250 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356259 -0.691099 -1.166200 2 1 0 0.113651 -1.179192 -2.104380 3 1 0 1.429943 -0.539056 -1.164328 4 6 0 -0.356259 0.691099 -1.166200 5 1 0 -1.429943 0.539056 -1.164328 6 1 0 -0.113651 1.179192 -2.104380 7 6 0 0.074591 1.598340 -0.032885 8 1 0 0.773534 2.374753 -0.292094 9 6 0 -0.074591 -1.598340 -0.032885 10 1 0 -0.773534 -2.374753 -0.292094 11 6 0 0.356259 -1.513310 1.210051 12 1 0 0.007847 -2.191089 1.967049 13 1 0 1.040993 -0.750604 1.527958 14 6 0 -0.356259 1.513310 1.210051 15 1 0 -1.040993 0.750604 1.527958 16 1 0 -0.007847 2.191089 1.967049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8520203 3.0249573 2.0444318 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8150370774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\1_react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999483 0.000000 0.000000 -0.032142 Ang= -3.68 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.683252257 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002134148 0.001085643 0.002753599 2 1 0.000096781 0.000703411 0.000437819 3 1 0.000181223 -0.000656248 -0.003100040 4 6 0.002146817 -0.001057094 0.002754858 5 1 -0.000195497 0.000624085 -0.003105809 6 1 -0.000094749 -0.000698832 0.000445527 7 6 -0.000739593 -0.004192301 -0.001666013 8 1 -0.000966419 0.001591288 -0.000098700 9 6 0.000731822 0.004174790 -0.001712761 10 1 0.000965993 -0.001592249 -0.000086646 11 6 -0.002246418 0.000408388 0.000747429 12 1 -0.000043132 0.000295888 -0.000293853 13 1 -0.002804822 0.002494844 0.001230698 14 6 0.002249842 -0.000400672 0.000741281 15 1 0.002810512 -0.002482020 0.001243576 16 1 0.000041787 -0.000298919 -0.000290966 ------------------------------------------------------------------- Cartesian Forces: Max 0.004192301 RMS 0.001707977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015851458 RMS 0.004112402 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.28D-03 DEPred=-2.68D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.76D-01 DXNew= 8.4853D-01 1.7266D+00 Trust test= 1.22D+00 RLast= 5.76D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00588 0.00651 0.01706 0.02214 Eigenvalues --- 0.03188 0.03198 0.03202 0.03906 0.03941 Eigenvalues --- 0.05115 0.05425 0.06325 0.09470 0.09773 Eigenvalues --- 0.12958 0.14782 0.15977 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16592 0.21969 0.22000 Eigenvalues --- 0.22906 0.27362 0.31295 0.31485 0.35176 Eigenvalues --- 0.35269 0.35561 0.35571 0.36349 0.36354 Eigenvalues --- 0.36642 0.36656 0.36806 0.36813 0.62771 Eigenvalues --- 0.62902 1.54499 RFO step: Lambda=-3.16149857D-03 EMin= 1.71443340D-03 Quartic linear search produced a step of 1.31381. Iteration 1 RMS(Cart)= 0.12012008 RMS(Int)= 0.02834501 Iteration 2 RMS(Cart)= 0.02651955 RMS(Int)= 0.00079517 Iteration 3 RMS(Cart)= 0.00053753 RMS(Int)= 0.00065813 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00065813 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05040 0.00029 0.00365 0.00111 0.00476 2.05516 R2 2.04921 -0.00048 -0.00281 -0.00179 -0.00460 2.04462 R3 2.93860 0.00862 0.00639 0.00516 0.01155 2.95016 R4 2.86162 0.00187 -0.00394 -0.00387 -0.00782 2.85381 R5 2.04921 -0.00048 -0.00281 -0.00179 -0.00460 2.04462 R6 2.05040 0.00029 0.00365 0.00111 0.00476 2.05516 R7 2.86162 0.00187 -0.00394 -0.00387 -0.00782 2.85381 R8 2.03400 -0.00028 -0.00149 -0.00061 -0.00210 2.03190 R9 2.49111 -0.00152 0.00085 -0.00179 -0.00093 2.49017 R10 2.03400 -0.00028 -0.00149 -0.00061 -0.00210 2.03190 R11 2.49111 -0.00152 0.00085 -0.00179 -0.00093 2.49017 R12 2.02987 0.00021 0.00122 -0.00014 0.00108 2.03095 R13 2.02796 -0.00190 -0.00181 -0.00053 -0.00235 2.02561 R14 2.02796 -0.00190 -0.00181 -0.00053 -0.00235 2.02561 R15 2.02987 0.00021 0.00122 -0.00014 0.00108 2.03095 A1 1.86080 0.00263 0.00453 0.01928 0.02327 1.88407 A2 1.87276 -0.00691 0.03437 0.00647 0.04081 1.91357 A3 1.89019 -0.00395 -0.00699 0.01554 0.00965 1.89984 A4 1.90609 -0.00201 -0.00520 0.00892 0.00215 1.90824 A5 1.94380 -0.00643 0.00703 -0.01098 -0.00518 1.93863 A6 1.98467 0.01585 -0.03020 -0.03498 -0.06560 1.91906 A7 1.90609 -0.00201 -0.00520 0.00892 0.00215 1.90824 A8 1.87276 -0.00691 0.03437 0.00647 0.04081 1.91357 A9 1.98467 0.01585 -0.03020 -0.03498 -0.06560 1.91906 A10 1.86080 0.00263 0.00453 0.01928 0.02327 1.88407 A11 1.94380 -0.00643 0.00703 -0.01098 -0.00518 1.93863 A12 1.89019 -0.00395 -0.00699 0.01554 0.00965 1.89984 A13 2.02271 -0.00306 0.01526 -0.00699 0.00692 2.02963 A14 2.18220 0.00544 -0.01541 -0.00004 -0.01680 2.16540 A15 2.07811 -0.00241 0.00272 0.00720 0.00857 2.08668 A16 2.02271 -0.00306 0.01526 -0.00699 0.00692 2.02963 A17 2.18220 0.00544 -0.01541 -0.00004 -0.01680 2.16540 A18 2.07811 -0.00241 0.00272 0.00720 0.00857 2.08668 A19 2.11503 0.00035 -0.00111 0.00960 0.00778 2.12282 A20 2.13377 -0.00001 -0.00126 -0.00650 -0.00847 2.12530 A21 2.03381 -0.00024 0.00192 -0.00020 0.00102 2.03483 A22 2.13377 -0.00001 -0.00126 -0.00650 -0.00847 2.12530 A23 2.11503 0.00035 -0.00111 0.00960 0.00778 2.12282 A24 2.03381 -0.00024 0.00192 -0.00020 0.00102 2.03483 D1 1.13471 -0.00021 0.17600 0.08479 0.26022 1.39494 D2 -0.87582 0.00139 0.15528 0.05416 0.20843 -0.66739 D3 -2.96562 0.00140 0.15841 0.05162 0.21009 -2.75553 D4 -3.13794 -0.00182 0.19672 0.11541 0.31202 -2.82592 D5 1.13471 -0.00021 0.17600 0.08479 0.26022 1.39494 D6 -0.95509 -0.00021 0.17913 0.08225 0.26188 -0.69320 D7 -0.95509 -0.00021 0.17913 0.08225 0.26188 -0.69320 D8 -2.96562 0.00140 0.15841 0.05162 0.21009 -2.75553 D9 1.22776 0.00140 0.16155 0.04909 0.21175 1.43951 D10 -0.30367 -0.00305 -0.18615 -0.07458 -0.26093 -0.56461 D11 2.81820 -0.00454 -0.11851 -0.06389 -0.18255 2.63565 D12 -2.34442 -0.00018 -0.19144 -0.10119 -0.29229 -2.63672 D13 0.77745 -0.00168 -0.12380 -0.09050 -0.21391 0.56354 D14 1.77621 -0.00456 -0.16655 -0.07758 -0.24434 1.53187 D15 -1.38510 -0.00606 -0.09891 -0.06689 -0.16596 -1.55106 D16 1.77621 -0.00456 -0.16655 -0.07758 -0.24434 1.53187 D17 -1.38510 -0.00606 -0.09891 -0.06689 -0.16596 -1.55106 D18 -2.34442 -0.00018 -0.19144 -0.10119 -0.29229 -2.63672 D19 0.77745 -0.00168 -0.12380 -0.09050 -0.21391 0.56354 D20 -0.30367 -0.00305 -0.18615 -0.07458 -0.26093 -0.56461 D21 2.81820 -0.00454 -0.11851 -0.06389 -0.18255 2.63565 D22 0.03733 -0.00220 0.01916 -0.07446 -0.05523 -0.01790 D23 3.14112 0.00097 -0.06236 0.02042 -0.04186 3.09926 D24 -3.12456 -0.00374 0.08921 -0.06361 0.02553 -3.09903 D25 -0.02077 -0.00058 0.00769 0.03127 0.03890 0.01813 D26 3.14112 0.00097 -0.06236 0.02042 -0.04186 3.09926 D27 0.03733 -0.00220 0.01916 -0.07446 -0.05523 -0.01790 D28 -0.02077 -0.00058 0.00769 0.03127 0.03890 0.01813 D29 -3.12456 -0.00374 0.08921 -0.06361 0.02553 -3.09903 Item Value Threshold Converged? Maximum Force 0.015851 0.000450 NO RMS Force 0.004112 0.000300 NO Maximum Displacement 0.397444 0.001800 NO RMS Displacement 0.143575 0.001200 NO Predicted change in Energy=-4.023897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628466 0.683867 0.272244 2 1 0 -1.115468 0.771435 1.240701 3 1 0 -0.052907 1.584793 0.105774 4 6 0 0.330008 -0.548415 0.276426 5 1 0 -0.246290 -1.451005 0.121952 6 1 0 0.821461 -0.625952 1.243488 7 6 0 1.382585 -0.386267 -0.794275 8 1 0 2.272733 0.145833 -0.510304 9 6 0 -1.685954 0.510654 -0.791866 10 1 0 -2.574773 -0.018452 -0.498304 11 6 0 -1.548129 0.907105 -2.040977 12 1 0 -2.311718 0.729581 -2.776139 13 1 0 -0.660751 1.402959 -2.381079 14 6 0 1.239025 -0.795640 -2.038563 15 1 0 0.350104 -1.294972 -2.369421 16 1 0 1.999221 -0.625764 -2.779030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087542 0.000000 3 H 1.081965 1.754607 0.000000 4 C 1.561156 2.182024 2.174011 0.000000 5 H 2.174011 2.635584 3.041993 1.081965 0.000000 6 H 2.182024 2.388387 2.635584 1.087542 1.754607 7 C 2.515348 3.423692 2.599192 1.510170 2.150900 8 H 3.052674 3.864881 2.803348 2.207964 3.048789 9 C 1.510170 2.127155 2.150900 2.515348 2.599192 10 H 2.207964 2.403670 3.048789 3.052674 2.803348 11 C 2.499321 3.312855 2.702497 3.319080 3.454523 12 H 3.482537 4.191392 3.760191 4.234400 4.173713 13 H 2.749228 3.704440 2.566510 3.442644 3.818645 14 C 3.319080 4.330466 3.454523 2.499321 2.702497 15 H 3.442644 4.410319 3.818645 2.749228 2.566510 16 H 4.234400 5.273678 4.173713 3.482537 3.760191 6 7 8 9 10 6 H 0.000000 7 C 2.127155 0.000000 8 H 2.403670 1.075236 0.000000 9 C 3.423692 3.196937 3.985420 0.000000 10 H 3.864881 3.985420 4.850304 1.075236 0.000000 11 C 4.330466 3.437465 4.185867 1.317744 2.071351 12 H 5.273678 4.338292 5.147034 2.092092 2.411905 13 H 4.410319 3.145552 3.699390 2.091135 3.037883 14 C 3.312855 1.317744 2.071351 3.437465 4.185867 15 H 3.704440 2.091135 3.037883 3.145552 3.699390 16 H 4.191392 2.092092 2.411905 4.338292 5.147034 11 12 13 14 15 11 C 0.000000 12 H 1.074731 0.000000 13 H 1.071905 1.826254 0.000000 14 C 3.266126 3.934221 2.925800 0.000000 15 H 2.925800 3.368907 2.881110 1.071905 0.000000 16 H 3.934221 4.518978 3.368907 1.074731 1.826254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477313 -0.617636 -1.128797 2 1 0 0.435367 -1.112004 -2.096572 3 1 0 1.494144 -0.284544 -0.968323 4 6 0 -0.477313 0.617636 -1.128797 5 1 0 -1.494144 0.284544 -0.968323 6 1 0 -0.435367 1.112004 -2.096572 7 6 0 -0.052046 1.597621 -0.061375 8 1 0 0.683455 2.326854 -0.350146 9 6 0 0.052046 -1.597621 -0.061375 10 1 0 -0.683455 -2.326854 -0.350146 11 6 0 0.477313 -1.561751 1.185345 12 1 0 0.119255 -2.256340 1.923171 13 1 0 1.180512 -0.825585 1.520830 14 6 0 -0.477313 1.561751 1.185345 15 1 0 -1.180512 0.825585 1.520830 16 1 0 -0.119255 2.256340 1.923171 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9774061 2.9075374 2.0436343 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7503953488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.57D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\1_react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999182 0.000000 0.000000 -0.040445 Ang= -4.64 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.686990986 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.005561415 -0.002655838 0.003814966 2 1 0.002255785 -0.000150866 -0.000913211 3 1 -0.000136447 0.000529238 -0.000207100 4 6 0.005578840 0.002695105 0.003761612 5 1 0.000135506 -0.000531360 -0.000202229 6 1 -0.002259965 0.000141447 -0.000904340 7 6 -0.002943826 -0.003117627 -0.004798040 8 1 0.000348498 0.000054252 0.001149790 9 6 0.002921651 0.003067657 -0.004843586 10 1 -0.000343205 -0.000042323 0.001151882 11 6 -0.003761243 0.000219130 0.000657761 12 1 0.000453156 0.000124083 0.000185762 13 1 -0.000913733 0.002232649 0.000147997 14 6 0.003764234 -0.000212390 0.000642690 15 1 0.000914457 -0.002231016 0.000166926 16 1 -0.000452294 -0.000122140 0.000189120 ------------------------------------------------------------------- Cartesian Forces: Max 0.005578840 RMS 0.002258331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013081145 RMS 0.003399149 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.74D-03 DEPred=-4.02D-03 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 1.10D+00 DXNew= 1.4270D+00 3.3066D+00 Trust test= 9.29D-01 RLast= 1.10D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00586 0.00651 0.01712 0.02253 Eigenvalues --- 0.03175 0.03198 0.03200 0.04043 0.04347 Eigenvalues --- 0.05188 0.05451 0.06390 0.08910 0.09222 Eigenvalues --- 0.12525 0.14497 0.15944 0.15983 0.16000 Eigenvalues --- 0.16000 0.16001 0.16518 0.21931 0.22004 Eigenvalues --- 0.22857 0.27062 0.31316 0.31485 0.35176 Eigenvalues --- 0.35382 0.35561 0.35594 0.36354 0.36372 Eigenvalues --- 0.36656 0.36748 0.36806 0.36916 0.62703 Eigenvalues --- 0.62902 1.27273 RFO step: Lambda=-8.31542419D-04 EMin= 2.69051782D-03 Quartic linear search produced a step of 0.19527. Iteration 1 RMS(Cart)= 0.03406123 RMS(Int)= 0.00048526 Iteration 2 RMS(Cart)= 0.00055155 RMS(Int)= 0.00012428 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012428 ClnCor: largest displacement from symmetrization is 2.90D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05516 -0.00184 0.00093 -0.00440 -0.00347 2.05168 R2 2.04462 0.00040 -0.00090 0.00022 -0.00068 2.04394 R3 2.95016 0.00575 0.00226 0.01306 0.01532 2.96548 R4 2.85381 0.00241 -0.00153 0.00254 0.00101 2.85482 R5 2.04462 0.00040 -0.00090 0.00022 -0.00068 2.04394 R6 2.05516 -0.00184 0.00093 -0.00440 -0.00347 2.05168 R7 2.85381 0.00241 -0.00153 0.00254 0.00101 2.85482 R8 2.03190 0.00062 -0.00041 0.00183 0.00142 2.03332 R9 2.49017 -0.00061 -0.00018 -0.00109 -0.00127 2.48890 R10 2.03190 0.00062 -0.00041 0.00183 0.00142 2.03332 R11 2.49017 -0.00061 -0.00018 -0.00109 -0.00127 2.48890 R12 2.03095 -0.00047 0.00021 -0.00153 -0.00132 2.02963 R13 2.02561 0.00023 -0.00046 0.00240 0.00194 2.02755 R14 2.02561 0.00023 -0.00046 0.00240 0.00194 2.02755 R15 2.03095 -0.00047 0.00021 -0.00153 -0.00132 2.02963 A1 1.88407 0.00156 0.00454 0.00084 0.00535 1.88942 A2 1.91357 -0.00658 0.00797 -0.00392 0.00404 1.91761 A3 1.89984 -0.00227 0.00188 0.01337 0.01544 1.91528 A4 1.90824 -0.00122 0.00042 -0.00335 -0.00334 1.90490 A5 1.93863 -0.00492 -0.00101 -0.01392 -0.01520 1.92342 A6 1.91906 0.01308 -0.01281 0.00695 -0.00602 1.91304 A7 1.90824 -0.00122 0.00042 -0.00335 -0.00334 1.90490 A8 1.91357 -0.00658 0.00797 -0.00392 0.00404 1.91761 A9 1.91906 0.01308 -0.01281 0.00695 -0.00602 1.91304 A10 1.88407 0.00156 0.00454 0.00084 0.00535 1.88942 A11 1.93863 -0.00492 -0.00101 -0.01392 -0.01520 1.92342 A12 1.89984 -0.00227 0.00188 0.01337 0.01544 1.91528 A13 2.02963 -0.00381 0.00135 -0.01232 -0.01115 2.01848 A14 2.16540 0.00556 -0.00328 0.00939 0.00593 2.17133 A15 2.08668 -0.00165 0.00167 0.00322 0.00471 2.09139 A16 2.02963 -0.00381 0.00135 -0.01232 -0.01115 2.01848 A17 2.16540 0.00556 -0.00328 0.00939 0.00593 2.17133 A18 2.08668 -0.00165 0.00167 0.00322 0.00471 2.09139 A19 2.12282 0.00001 0.00152 0.00279 0.00431 2.12713 A20 2.12530 0.00039 -0.00165 -0.00108 -0.00274 2.12256 A21 2.03483 -0.00036 0.00020 -0.00174 -0.00155 2.03328 A22 2.12530 0.00039 -0.00165 -0.00108 -0.00274 2.12256 A23 2.12282 0.00001 0.00152 0.00279 0.00431 2.12713 A24 2.03483 -0.00036 0.00020 -0.00174 -0.00155 2.03328 D1 1.39494 -0.00030 0.05081 -0.00018 0.05054 1.44548 D2 -0.66739 0.00240 0.04070 0.00310 0.04365 -0.62375 D3 -2.75553 0.00121 0.04103 -0.01519 0.02585 -2.72968 D4 -2.82592 -0.00300 0.06093 -0.00346 0.05744 -2.76848 D5 1.39494 -0.00030 0.05081 -0.00018 0.05054 1.44548 D6 -0.69320 -0.00149 0.05114 -0.01847 0.03275 -0.66046 D7 -0.69320 -0.00149 0.05114 -0.01847 0.03275 -0.66046 D8 -2.75553 0.00121 0.04103 -0.01519 0.02585 -2.72968 D9 1.43951 0.00001 0.04135 -0.03349 0.00805 1.44756 D10 -0.56461 -0.00138 -0.05095 -0.00497 -0.05595 -0.62056 D11 2.63565 -0.00329 -0.03565 -0.01092 -0.04664 2.58900 D12 -2.63672 0.00107 -0.05708 -0.00601 -0.06292 -2.69964 D13 0.56354 -0.00084 -0.04177 -0.01196 -0.05361 0.50992 D14 1.53187 -0.00293 -0.04771 0.00270 -0.04509 1.48679 D15 -1.55106 -0.00484 -0.03241 -0.00326 -0.03578 -1.58683 D16 1.53187 -0.00293 -0.04771 0.00270 -0.04509 1.48679 D17 -1.55106 -0.00484 -0.03241 -0.00326 -0.03578 -1.58683 D18 -2.63672 0.00107 -0.05708 -0.00601 -0.06292 -2.69964 D19 0.56354 -0.00084 -0.04177 -0.01196 -0.05361 0.50992 D20 -0.56461 -0.00138 -0.05095 -0.00497 -0.05595 -0.62056 D21 2.63565 -0.00329 -0.03565 -0.01092 -0.04664 2.58900 D22 -0.01790 -0.00110 -0.01079 -0.00263 -0.01344 -0.03134 D23 3.09926 0.00092 -0.00817 -0.00433 -0.01254 3.08672 D24 -3.09903 -0.00301 0.00499 -0.00828 -0.00327 -3.10230 D25 0.01813 -0.00099 0.00760 -0.00999 -0.00237 0.01576 D26 3.09926 0.00092 -0.00817 -0.00433 -0.01254 3.08672 D27 -0.01790 -0.00110 -0.01079 -0.00263 -0.01344 -0.03134 D28 0.01813 -0.00099 0.00760 -0.00999 -0.00237 0.01576 D29 -3.09903 -0.00301 0.00499 -0.00828 -0.00327 -3.10230 Item Value Threshold Converged? Maximum Force 0.013081 0.000450 NO RMS Force 0.003399 0.000300 NO Maximum Displacement 0.121568 0.001800 NO RMS Displacement 0.034065 0.001200 NO Predicted change in Energy=-5.575714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626498 0.690504 0.271493 2 1 0 -1.097413 0.797882 1.243842 3 1 0 -0.045723 1.581770 0.076016 4 6 0 0.328036 -0.555060 0.275753 5 1 0 -0.253611 -1.448291 0.092198 6 1 0 0.803421 -0.652365 1.246987 7 6 0 1.381985 -0.389782 -0.793876 8 1 0 2.250917 0.176758 -0.507977 9 6 0 -1.685352 0.514173 -0.791507 10 1 0 -2.552946 -0.049352 -0.495756 11 6 0 -1.569376 0.934168 -2.034417 12 1 0 -2.327752 0.743422 -2.770645 13 1 0 -0.700523 1.467291 -2.369170 14 6 0 1.260303 -0.822635 -2.031820 15 1 0 0.389932 -1.359177 -2.357029 16 1 0 2.015280 -0.639548 -2.773466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085704 0.000000 3 H 1.081604 1.756232 0.000000 4 C 1.569262 2.190788 2.178448 0.000000 5 H 2.178448 2.661499 3.037227 1.081604 0.000000 6 H 2.190788 2.390898 2.661499 1.085704 1.756232 7 C 2.517148 3.422025 2.584972 1.510706 2.140266 8 H 3.025066 3.829619 2.754935 2.201650 3.045267 9 C 1.510706 2.137477 2.140266 2.517148 2.584972 10 H 2.201650 2.421278 3.045267 3.025066 2.754935 11 C 2.503121 3.314862 2.682318 3.339889 3.453960 12 H 3.485925 4.199144 3.743522 4.244974 4.159511 13 H 2.753540 3.695875 2.533930 3.484746 3.841702 14 C 3.339889 4.349122 3.453960 2.503121 2.682318 15 H 3.484746 4.453243 3.841702 2.753540 2.533930 16 H 4.244974 5.281461 4.159511 3.485925 3.743522 6 7 8 9 10 6 H 0.000000 7 C 2.137477 0.000000 8 H 2.421278 1.075988 0.000000 9 C 3.422025 3.197764 3.960865 0.000000 10 H 3.829619 3.960865 4.809197 1.075988 0.000000 11 C 4.349122 3.464435 4.183100 1.317070 2.074175 12 H 5.281461 4.353609 5.138578 2.093376 2.419571 13 H 4.453243 3.204232 3.720284 2.089819 3.039960 14 C 3.314862 1.317070 2.074175 3.464435 4.183100 15 H 3.695875 2.089819 3.039960 3.204232 3.720284 16 H 4.199144 2.093376 2.419571 4.353609 5.138578 11 12 13 14 15 11 C 0.000000 12 H 1.074035 0.000000 13 H 1.072933 1.825662 0.000000 14 C 3.330682 3.984034 3.033545 0.000000 15 H 3.033545 3.460897 3.029548 1.072933 0.000000 16 H 3.984034 4.557909 3.460897 1.074035 1.825662 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475318 -0.624274 -1.126712 2 1 0 0.449599 -1.107682 -2.098519 3 1 0 1.489044 -0.298222 -0.937192 4 6 0 -0.475318 0.624274 -1.126712 5 1 0 -1.489044 0.298222 -0.937192 6 1 0 -0.449599 1.107682 -2.098519 7 6 0 -0.032647 1.598548 -0.060380 8 1 0 0.740887 2.287615 -0.351210 9 6 0 0.032647 -1.598548 -0.060380 10 1 0 -0.740887 -2.287615 -0.351210 11 6 0 0.475318 -1.596068 1.180067 12 1 0 0.095943 -2.276934 1.919016 13 1 0 1.220070 -0.897757 1.510053 14 6 0 -0.475318 1.596068 1.180067 15 1 0 -1.220070 0.897757 1.510053 16 1 0 -0.095943 2.276934 1.919016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9850975 2.8557722 2.0266115 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2485845249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.57D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\1_react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 0.005762 Ang= 0.66 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.687761635 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001666071 -0.003548761 -0.000376292 2 1 0.000926649 -0.000405388 -0.000683870 3 1 0.000681336 0.000943019 0.001296968 4 6 0.001664238 0.003544631 -0.000420714 5 1 -0.000675340 -0.000929509 0.001309793 6 1 -0.000929795 0.000398300 -0.000683765 7 6 -0.001334918 -0.000590709 -0.001372730 8 1 0.000564429 -0.000259027 0.000071739 9 6 0.001328576 0.000576417 -0.001384904 10 1 -0.000564099 0.000259771 0.000071646 11 6 -0.001631146 0.000788887 0.000659210 12 1 -0.000133574 0.000174571 0.000306849 13 1 -0.001029305 0.001503707 0.000113681 14 6 0.001634180 -0.000782051 0.000659841 15 1 0.001029853 -0.001502473 0.000124525 16 1 0.000134988 -0.000171385 0.000308024 ------------------------------------------------------------------- Cartesian Forces: Max 0.003548761 RMS 0.001148135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010861438 RMS 0.002648936 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.71D-04 DEPred=-5.58D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 2.4000D+00 6.5244D-01 Trust test= 1.38D+00 RLast= 2.17D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00566 0.00651 0.01724 0.02227 Eigenvalues --- 0.03198 0.03200 0.03219 0.04203 0.04400 Eigenvalues --- 0.05314 0.05461 0.07206 0.08850 0.09219 Eigenvalues --- 0.12479 0.14053 0.15978 0.15987 0.15993 Eigenvalues --- 0.16000 0.16000 0.16292 0.21937 0.22006 Eigenvalues --- 0.22883 0.28015 0.31485 0.31595 0.34614 Eigenvalues --- 0.35176 0.35561 0.35739 0.36220 0.36354 Eigenvalues --- 0.36502 0.36656 0.36784 0.36806 0.60649 Eigenvalues --- 0.62902 0.65183 RFO step: Lambda=-8.25700712D-04 EMin= 2.76349147D-03 Quartic linear search produced a step of 0.89061. Iteration 1 RMS(Cart)= 0.06015658 RMS(Int)= 0.00097116 Iteration 2 RMS(Cart)= 0.00142081 RMS(Int)= 0.00003592 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00003591 ClnCor: largest displacement from symmetrization is 1.14D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05168 -0.00105 -0.00309 -0.00274 -0.00583 2.04585 R2 2.04394 0.00091 -0.00061 0.00288 0.00227 2.04620 R3 2.96548 0.00150 0.01364 -0.00479 0.00885 2.97432 R4 2.85482 0.00120 0.00090 -0.00231 -0.00141 2.85341 R5 2.04394 0.00091 -0.00061 0.00288 0.00227 2.04620 R6 2.05168 -0.00105 -0.00309 -0.00274 -0.00583 2.04585 R7 2.85482 0.00120 0.00090 -0.00231 -0.00141 2.85341 R8 2.03332 0.00034 0.00127 0.00121 0.00248 2.03580 R9 2.48890 -0.00048 -0.00113 -0.00132 -0.00246 2.48644 R10 2.03332 0.00034 0.00127 0.00121 0.00248 2.03580 R11 2.48890 -0.00048 -0.00113 -0.00132 -0.00246 2.48644 R12 2.02963 -0.00015 -0.00117 -0.00061 -0.00178 2.02785 R13 2.02755 -0.00012 0.00173 0.00131 0.00304 2.03059 R14 2.02755 -0.00012 0.00173 0.00131 0.00304 2.03059 R15 2.02963 -0.00015 -0.00117 -0.00061 -0.00178 2.02785 A1 1.88942 0.00112 0.00477 -0.00288 0.00192 1.89135 A2 1.91761 -0.00532 0.00360 -0.00859 -0.00499 1.91262 A3 1.91528 -0.00276 0.01375 -0.00532 0.00845 1.92373 A4 1.90490 -0.00127 -0.00298 0.00132 -0.00178 1.90312 A5 1.92342 -0.00282 -0.01354 0.01295 -0.00066 1.92276 A6 1.91304 0.01086 -0.00536 0.00244 -0.00300 1.91004 A7 1.90490 -0.00127 -0.00298 0.00132 -0.00178 1.90312 A8 1.91761 -0.00532 0.00360 -0.00859 -0.00499 1.91262 A9 1.91304 0.01086 -0.00536 0.00244 -0.00300 1.91004 A10 1.88942 0.00112 0.00477 -0.00288 0.00192 1.89135 A11 1.92342 -0.00282 -0.01354 0.01295 -0.00066 1.92276 A12 1.91528 -0.00276 0.01375 -0.00532 0.00845 1.92373 A13 2.01848 -0.00144 -0.00993 0.00276 -0.00719 2.01129 A14 2.17133 0.00314 0.00528 -0.00217 0.00310 2.17443 A15 2.09139 -0.00159 0.00420 0.00022 0.00440 2.09579 A16 2.01848 -0.00144 -0.00993 0.00276 -0.00719 2.01129 A17 2.17133 0.00314 0.00528 -0.00217 0.00310 2.17443 A18 2.09139 -0.00159 0.00420 0.00022 0.00440 2.09579 A19 2.12713 -0.00053 0.00384 -0.00182 0.00201 2.12913 A20 2.12256 0.00069 -0.00244 0.00205 -0.00041 2.12215 A21 2.03328 -0.00013 -0.00138 -0.00007 -0.00146 2.03182 A22 2.12256 0.00069 -0.00244 0.00205 -0.00041 2.12215 A23 2.12713 -0.00053 0.00384 -0.00182 0.00201 2.12913 A24 2.03328 -0.00013 -0.00138 -0.00007 -0.00146 2.03182 D1 1.44548 -0.00106 0.04501 -0.00394 0.04106 1.48654 D2 -0.62375 0.00149 0.03887 0.00385 0.04272 -0.58102 D3 -2.72968 0.00139 0.02302 0.01428 0.03731 -2.69237 D4 -2.76848 -0.00361 0.05116 -0.01174 0.03939 -2.72908 D5 1.44548 -0.00106 0.04501 -0.00394 0.04106 1.48654 D6 -0.66046 -0.00116 0.02916 0.00648 0.03565 -0.62481 D7 -0.66046 -0.00116 0.02916 0.00648 0.03565 -0.62481 D8 -2.72968 0.00139 0.02302 0.01428 0.03731 -2.69237 D9 1.44756 0.00129 0.00717 0.02471 0.03190 1.47946 D10 -0.62056 -0.00094 -0.04983 -0.00972 -0.05956 -0.68012 D11 2.58900 -0.00268 -0.04154 -0.02365 -0.06521 2.52379 D12 -2.69964 0.00112 -0.05604 -0.01084 -0.06681 -2.76645 D13 0.50992 -0.00061 -0.04775 -0.02477 -0.07246 0.43746 D14 1.48679 -0.00241 -0.04016 -0.02212 -0.06232 1.42447 D15 -1.58683 -0.00415 -0.03187 -0.03605 -0.06797 -1.65480 D16 1.48679 -0.00241 -0.04016 -0.02212 -0.06232 1.42447 D17 -1.58683 -0.00415 -0.03187 -0.03605 -0.06797 -1.65480 D18 -2.69964 0.00112 -0.05604 -0.01084 -0.06681 -2.76645 D19 0.50992 -0.00061 -0.04775 -0.02477 -0.07246 0.43746 D20 -0.62056 -0.00094 -0.04983 -0.00972 -0.05956 -0.68012 D21 2.58900 -0.00268 -0.04154 -0.02365 -0.06521 2.52379 D22 -0.03134 -0.00062 -0.01197 0.00585 -0.00613 -0.03747 D23 3.08672 0.00116 -0.01116 0.01390 0.00273 3.08945 D24 -3.10230 -0.00244 -0.00291 -0.00871 -0.01161 -3.11391 D25 0.01576 -0.00066 -0.00211 -0.00065 -0.00275 0.01301 D26 3.08672 0.00116 -0.01116 0.01390 0.00273 3.08945 D27 -0.03134 -0.00062 -0.01197 0.00585 -0.00613 -0.03747 D28 0.01576 -0.00066 -0.00211 -0.00065 -0.00275 0.01301 D29 -3.10230 -0.00244 -0.00291 -0.00871 -0.01161 -3.11391 Item Value Threshold Converged? Maximum Force 0.010861 0.000450 NO RMS Force 0.002649 0.000300 NO Maximum Displacement 0.192621 0.001800 NO RMS Displacement 0.060388 0.001200 NO Predicted change in Energy=-6.121812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621455 0.697214 0.256518 2 1 0 -1.070681 0.817296 1.234189 3 1 0 -0.032408 1.579838 0.040965 4 6 0 0.322925 -0.561925 0.260872 5 1 0 -0.267087 -1.446722 0.057191 6 1 0 0.776645 -0.671878 1.237658 7 6 0 1.389859 -0.393459 -0.794238 8 1 0 2.230618 0.214536 -0.504344 9 6 0 -1.693228 0.517846 -0.791870 10 1 0 -2.532630 -0.087091 -0.491826 11 6 0 -1.622257 0.984652 -2.020000 12 1 0 -2.388430 0.792542 -2.746360 13 1 0 -0.784161 1.569221 -2.352432 14 6 0 1.313251 -0.872968 -2.017124 15 1 0 0.473648 -1.460931 -2.339620 16 1 0 2.076070 -0.688414 -2.748953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082619 0.000000 3 H 1.082805 1.755923 0.000000 4 C 1.573945 2.189003 2.182148 0.000000 5 H 2.182148 2.675232 3.035688 1.082805 0.000000 6 H 2.189003 2.372818 2.675232 1.082619 1.755923 7 C 2.517745 3.410968 2.571830 1.509962 2.140038 8 H 2.991022 3.779470 2.698648 2.197212 3.051824 9 C 1.509962 2.140596 2.140038 2.517745 2.571830 10 H 2.197212 2.436050 3.051824 2.991022 2.698648 11 C 2.503349 3.304844 2.670102 3.373130 3.473152 12 H 3.485479 4.193072 3.733612 4.269598 4.168248 13 H 2.755628 3.675777 2.508704 3.549193 3.894812 14 C 3.373130 4.371632 3.473152 2.503349 2.670102 15 H 3.549193 4.510808 3.894812 2.755628 2.508704 16 H 4.269598 5.294774 4.168248 3.485479 3.733612 6 7 8 9 10 6 H 0.000000 7 C 2.140596 0.000000 8 H 2.436050 1.077299 0.000000 9 C 3.410968 3.214950 3.946041 0.000000 10 H 3.779470 3.946041 4.772806 1.077299 0.000000 11 C 4.371632 3.531929 4.211287 1.315769 2.076711 12 H 5.294774 4.415070 5.166849 2.092557 2.424350 13 H 4.510808 3.317596 3.786752 2.089771 3.043414 14 C 3.304844 1.315769 2.076711 3.531929 4.211287 15 H 3.675777 2.089771 3.043414 3.317596 3.786752 16 H 4.193072 2.092557 2.424350 4.415070 5.166849 11 12 13 14 15 11 C 0.000000 12 H 1.073092 0.000000 13 H 1.074541 1.825401 0.000000 14 C 3.473898 4.124094 3.236643 0.000000 15 H 3.236643 3.665388 3.280864 1.074541 0.000000 16 H 4.124094 4.703721 3.665388 1.073092 1.825401 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467009 -0.633426 -1.111943 2 1 0 0.447201 -1.098899 -2.089187 3 1 0 1.483030 -0.323222 -0.902323 4 6 0 -0.467009 0.633426 -1.111943 5 1 0 -1.483030 0.323222 -0.902323 6 1 0 -0.447201 1.098899 -2.089187 7 6 0 0.007370 1.607458 -0.060177 8 1 0 0.829999 2.237414 -0.355151 9 6 0 -0.007370 -1.607458 -0.060177 10 1 0 -0.829999 -2.237414 -0.355151 11 6 0 0.467009 -1.672990 1.165350 12 1 0 0.066580 -2.350918 1.894457 13 1 0 1.269939 -1.038399 1.492820 14 6 0 -0.467009 1.672990 1.165350 15 1 0 -1.269939 1.038399 1.492820 16 1 0 -0.066580 2.350918 1.894457 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0565253 2.7344367 1.9863961 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3415630590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.57D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\1_react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.000000 0.000000 0.011354 Ang= 1.30 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.688643526 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001457014 -0.004944466 -0.002738184 2 1 -0.000844578 0.000083264 0.000760960 3 1 0.000137932 0.000459076 0.001584938 4 6 -0.001469711 0.004915853 -0.002782556 5 1 -0.000130629 -0.000442620 0.001590229 6 1 0.000848071 -0.000075393 0.000757889 7 6 -0.000438566 0.000059754 0.001338667 8 1 0.000077896 -0.000600256 -0.000797521 9 6 0.000444721 -0.000045886 0.001337183 10 1 -0.000081578 0.000591959 -0.000803333 11 6 0.000065551 0.001639053 -0.000404372 12 1 -0.000531996 -0.000080663 -0.000054368 13 1 -0.001222774 0.000348727 0.000328600 14 6 -0.000067372 -0.001643154 -0.000387056 15 1 0.001224280 -0.000345332 0.000326569 16 1 0.000531738 0.000080082 -0.000057648 ------------------------------------------------------------------- Cartesian Forces: Max 0.004944466 RMS 0.001384005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007609374 RMS 0.001802394 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -8.82D-04 DEPred=-6.12D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 2.4000D+00 7.7137D-01 Trust test= 1.44D+00 RLast= 2.57D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00375 0.00460 0.00651 0.01731 0.02137 Eigenvalues --- 0.03198 0.03199 0.03226 0.04092 0.04425 Eigenvalues --- 0.05321 0.05486 0.07102 0.08801 0.09103 Eigenvalues --- 0.12456 0.13324 0.15981 0.15984 0.15999 Eigenvalues --- 0.16000 0.16000 0.16515 0.21938 0.22005 Eigenvalues --- 0.22200 0.29239 0.31485 0.31929 0.33071 Eigenvalues --- 0.35176 0.35561 0.35764 0.35974 0.36354 Eigenvalues --- 0.36453 0.36656 0.36784 0.36806 0.43300 Eigenvalues --- 0.62902 0.63242 RFO step: Lambda=-9.03971729D-04 EMin= 3.74662938D-03 Quartic linear search produced a step of 1.14054. Iteration 1 RMS(Cart)= 0.12444731 RMS(Int)= 0.00678150 Iteration 2 RMS(Cart)= 0.00919982 RMS(Int)= 0.00003255 Iteration 3 RMS(Cart)= 0.00002442 RMS(Int)= 0.00002576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002576 ClnCor: largest displacement from symmetrization is 2.23D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04585 0.00105 -0.00665 0.00607 -0.00058 2.04528 R2 2.04620 0.00013 0.00259 -0.00209 0.00049 2.04670 R3 2.97432 -0.00121 0.01009 -0.00200 0.00809 2.98241 R4 2.85341 0.00037 -0.00160 -0.00355 -0.00515 2.84827 R5 2.04620 0.00013 0.00259 -0.00209 0.00049 2.04670 R6 2.04585 0.00105 -0.00665 0.00607 -0.00058 2.04528 R7 2.85341 0.00037 -0.00160 -0.00355 -0.00515 2.84827 R8 2.03580 -0.00049 0.00283 -0.00207 0.00076 2.03656 R9 2.48644 0.00071 -0.00280 0.00074 -0.00207 2.48438 R10 2.03580 -0.00049 0.00283 -0.00207 0.00076 2.03656 R11 2.48644 0.00071 -0.00280 0.00074 -0.00207 2.48438 R12 2.02785 0.00043 -0.00203 0.00138 -0.00065 2.02720 R13 2.03059 -0.00087 0.00347 -0.00236 0.00111 2.03169 R14 2.03059 -0.00087 0.00347 -0.00236 0.00111 2.03169 R15 2.02785 0.00043 -0.00203 0.00138 -0.00065 2.02720 A1 1.89135 0.00062 0.00219 0.00144 0.00367 1.89502 A2 1.91262 -0.00312 -0.00569 0.00958 0.00386 1.91648 A3 1.92373 -0.00232 0.00964 0.00300 0.01263 1.93637 A4 1.90312 -0.00096 -0.00203 -0.00354 -0.00565 1.89747 A5 1.92276 -0.00193 -0.00075 -0.01350 -0.01430 1.90846 A6 1.91004 0.00761 -0.00342 0.00302 -0.00047 1.90957 A7 1.90312 -0.00096 -0.00203 -0.00354 -0.00565 1.89747 A8 1.91262 -0.00312 -0.00569 0.00958 0.00386 1.91648 A9 1.91004 0.00761 -0.00342 0.00302 -0.00047 1.90957 A10 1.89135 0.00062 0.00219 0.00144 0.00367 1.89502 A11 1.92276 -0.00193 -0.00075 -0.01350 -0.01430 1.90846 A12 1.92373 -0.00232 0.00964 0.00300 0.01263 1.93637 A13 2.01129 0.00006 -0.00820 0.00179 -0.00643 2.00486 A14 2.17443 0.00151 0.00353 -0.00002 0.00350 2.17793 A15 2.09579 -0.00151 0.00502 -0.00263 0.00237 2.09817 A16 2.01129 0.00006 -0.00820 0.00179 -0.00643 2.00486 A17 2.17443 0.00151 0.00353 -0.00002 0.00350 2.17793 A18 2.09579 -0.00151 0.00502 -0.00263 0.00237 2.09817 A19 2.12913 -0.00053 0.00229 0.00185 0.00412 2.13326 A20 2.12215 0.00052 -0.00046 -0.00148 -0.00197 2.12018 A21 2.03182 0.00003 -0.00167 -0.00041 -0.00210 2.02972 A22 2.12215 0.00052 -0.00046 -0.00148 -0.00197 2.12018 A23 2.12913 -0.00053 0.00229 0.00185 0.00412 2.13326 A24 2.03182 0.00003 -0.00167 -0.00041 -0.00210 2.02972 D1 1.48654 -0.00107 0.04683 -0.09028 -0.04345 1.44309 D2 -0.58102 0.00058 0.04873 -0.09554 -0.04681 -0.62783 D3 -2.69237 0.00063 0.04256 -0.10713 -0.06456 -2.75693 D4 -2.72908 -0.00271 0.04493 -0.08501 -0.04010 -2.76919 D5 1.48654 -0.00107 0.04683 -0.09028 -0.04345 1.44309 D6 -0.62481 -0.00102 0.04066 -0.10186 -0.06121 -0.68602 D7 -0.62481 -0.00102 0.04066 -0.10186 -0.06121 -0.68602 D8 -2.69237 0.00063 0.04256 -0.10713 -0.06456 -2.75693 D9 1.47946 0.00067 0.03638 -0.11871 -0.08231 1.39715 D10 -0.68012 -0.00095 -0.06793 -0.06373 -0.13169 -0.81181 D11 2.52379 -0.00202 -0.07438 -0.04775 -0.12215 2.40164 D12 -2.76645 0.00097 -0.07620 -0.05889 -0.13506 -2.90151 D13 0.43746 -0.00010 -0.08265 -0.04291 -0.12552 0.31195 D14 1.42447 -0.00142 -0.07108 -0.04808 -0.11917 1.30530 D15 -1.65480 -0.00249 -0.07752 -0.03209 -0.10963 -1.76443 D16 1.42447 -0.00142 -0.07108 -0.04808 -0.11917 1.30530 D17 -1.65480 -0.00249 -0.07752 -0.03209 -0.10963 -1.76443 D18 -2.76645 0.00097 -0.07620 -0.05889 -0.13506 -2.90151 D19 0.43746 -0.00010 -0.08265 -0.04291 -0.12552 0.31195 D20 -0.68012 -0.00095 -0.06793 -0.06373 -0.13169 -0.81181 D21 2.52379 -0.00202 -0.07438 -0.04775 -0.12215 2.40164 D22 -0.03747 -0.00024 -0.00699 -0.00936 -0.01635 -0.05382 D23 3.08945 0.00074 0.00311 -0.01287 -0.00975 3.07970 D24 -3.11391 -0.00142 -0.01324 0.00720 -0.00605 -3.11996 D25 0.01301 -0.00044 -0.00314 0.00369 0.00055 0.01356 D26 3.08945 0.00074 0.00311 -0.01287 -0.00975 3.07970 D27 -0.03747 -0.00024 -0.00699 -0.00936 -0.01635 -0.05382 D28 0.01301 -0.00044 -0.00314 0.00369 0.00055 0.01356 D29 -3.11391 -0.00142 -0.01324 0.00720 -0.00605 -3.11996 Item Value Threshold Converged? Maximum Force 0.007609 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.452898 0.001800 NO RMS Displacement 0.123842 0.001200 NO Predicted change in Energy=-6.792072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638273 0.686989 0.261664 2 1 0 -1.110084 0.784976 1.230785 3 1 0 -0.062934 1.583455 0.065788 4 6 0 0.339766 -0.551647 0.265834 5 1 0 -0.236447 -1.450082 0.081909 6 1 0 0.816031 -0.639595 1.233738 7 6 0 1.365204 -0.383860 -0.825994 8 1 0 2.134929 0.341009 -0.617361 9 6 0 -1.668719 0.507918 -0.823637 10 1 0 -2.437459 -0.214731 -0.603964 11 6 0 -1.632748 1.099650 -1.997064 12 1 0 -2.358885 0.899859 -2.760996 13 1 0 -0.863653 1.808885 -2.244806 14 6 0 1.323850 -0.987722 -1.993046 15 1 0 0.553641 -1.699468 -2.229883 16 1 0 2.046461 -0.795877 -2.762340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082314 0.000000 3 H 1.083067 1.758212 0.000000 4 C 1.578226 2.195394 2.181937 0.000000 5 H 2.181937 2.660571 3.038538 1.083067 0.000000 6 H 2.195394 2.395690 2.660571 1.082314 1.758212 7 C 2.518658 3.423969 2.589437 1.507237 2.127535 8 H 2.929682 3.760699 2.615525 2.190771 3.052934 9 C 1.507237 2.146972 2.127535 2.518658 2.589437 10 H 2.190771 2.475408 3.052934 2.929682 2.615525 11 C 2.502223 3.284998 2.636995 3.426120 3.573922 12 H 3.484579 4.184139 3.705321 4.307120 4.255476 13 H 2.755329 3.631646 2.455772 3.650156 4.053129 14 C 3.426120 4.411301 3.573922 2.502223 2.636995 15 H 3.650156 4.573474 4.053129 2.755329 2.455772 16 H 4.307120 5.329907 4.255476 3.484579 3.705321 6 7 8 9 10 6 H 0.000000 7 C 2.146972 0.000000 8 H 2.475408 1.077700 0.000000 9 C 3.423969 3.162272 3.812892 0.000000 10 H 3.760699 3.812892 4.606056 1.077700 0.000000 11 C 4.411301 3.543999 4.083443 1.314675 2.077470 12 H 5.329907 4.388737 5.010174 2.093634 2.429253 13 H 4.573474 3.433506 3.714126 2.088149 3.043722 14 C 3.284998 1.314675 2.077470 3.543999 4.083443 15 H 3.631646 2.088149 3.043722 3.433506 3.714126 16 H 4.184139 2.093634 2.429253 4.388737 5.010174 11 12 13 14 15 11 C 0.000000 12 H 1.072746 0.000000 13 H 1.075126 1.824417 0.000000 14 C 3.619200 4.208948 3.559433 0.000000 15 H 3.559433 3.939719 3.783845 1.075126 0.000000 16 H 4.208948 4.720444 3.939719 1.072746 1.824417 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376384 -0.693567 -1.117693 2 1 0 0.274942 -1.165864 -2.086221 3 1 0 1.428155 -0.518219 -0.927790 4 6 0 -0.376384 0.693567 -1.117693 5 1 0 -1.428155 0.518219 -0.927790 6 1 0 -0.274942 1.165864 -2.086221 7 6 0 0.188251 1.569890 -0.029111 8 1 0 1.156662 1.991500 -0.243267 9 6 0 -0.188251 -1.569890 -0.029111 10 1 0 -1.156662 -1.991500 -0.243267 11 6 0 0.376384 -1.770025 1.141148 12 1 0 -0.089150 -2.358538 1.907773 13 1 0 1.332766 -1.342797 1.383441 14 6 0 -0.376384 1.770025 1.141148 15 1 0 -1.332766 1.342797 1.383441 16 1 0 0.089150 2.358538 1.907773 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0705808 2.6568837 1.9687648 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8006653302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.20D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\1_react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998736 0.000000 0.000000 0.050264 Ang= 5.76 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.689483330 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.005939052 -0.004738433 -0.004736557 2 1 -0.001261565 -0.000482083 0.000753999 3 1 0.000532275 0.001030137 0.002929894 4 6 -0.005960889 0.004689225 -0.004758048 5 1 -0.000518768 -0.000999701 0.002942831 6 1 0.001265008 0.000489842 0.000743151 7 6 0.001008251 0.003086158 0.002519357 8 1 0.000653715 -0.001129312 -0.001087473 9 6 -0.000996579 -0.003059855 0.002555821 10 1 -0.000658737 0.001117995 -0.001096102 11 6 0.000517341 0.002451116 -0.000464839 12 1 -0.000861657 -0.000081830 0.000157077 13 1 -0.000729066 -0.000480437 -0.000083008 14 6 -0.000519415 -0.002455791 -0.000437023 15 1 0.000728665 0.000479533 -0.000091336 16 1 0.000862368 0.000083433 0.000152255 ------------------------------------------------------------------- Cartesian Forces: Max 0.005960889 RMS 0.002238763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005930442 RMS 0.001680487 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -8.40D-04 DEPred=-6.79D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-01 DXNew= 2.4000D+00 1.3978D+00 Trust test= 1.24D+00 RLast= 4.66D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00392 0.00490 0.00651 0.01738 0.01990 Eigenvalues --- 0.03198 0.03198 0.03260 0.04255 0.04425 Eigenvalues --- 0.05276 0.05503 0.06777 0.08791 0.08945 Eigenvalues --- 0.12451 0.12893 0.15967 0.15975 0.15998 Eigenvalues --- 0.16000 0.16000 0.16687 0.20835 0.21947 Eigenvalues --- 0.22007 0.28260 0.30668 0.31485 0.32157 Eigenvalues --- 0.35176 0.35561 0.35862 0.35926 0.36354 Eigenvalues --- 0.36450 0.36656 0.36779 0.36806 0.39197 Eigenvalues --- 0.62902 0.63046 RFO step: Lambda=-1.18785993D-03 EMin= 3.92426627D-03 Quartic linear search produced a step of 0.24827. Iteration 1 RMS(Cart)= 0.08078033 RMS(Int)= 0.00147730 Iteration 2 RMS(Cart)= 0.00239716 RMS(Int)= 0.00009048 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00009047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009047 ClnCor: largest displacement from symmetrization is 1.28D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04528 0.00118 -0.00014 0.00051 0.00037 2.04564 R2 2.04670 0.00061 0.00012 0.00225 0.00237 2.04907 R3 2.98241 -0.00487 0.00201 -0.01323 -0.01122 2.97120 R4 2.84827 0.00110 -0.00128 0.00331 0.00204 2.85030 R5 2.04670 0.00061 0.00012 0.00225 0.00237 2.04907 R6 2.04528 0.00118 -0.00014 0.00051 0.00037 2.04564 R7 2.84827 0.00110 -0.00128 0.00331 0.00204 2.85030 R8 2.03656 -0.00050 0.00019 -0.00003 0.00016 2.03671 R9 2.48438 0.00117 -0.00051 0.00093 0.00042 2.48479 R10 2.03656 -0.00050 0.00019 -0.00003 0.00016 2.03671 R11 2.48438 0.00117 -0.00051 0.00093 0.00042 2.48479 R12 2.02720 0.00049 -0.00016 0.00011 -0.00005 2.02715 R13 2.03169 -0.00082 0.00027 0.00025 0.00052 2.03222 R14 2.03169 -0.00082 0.00027 0.00025 0.00052 2.03222 R15 2.02720 0.00049 -0.00016 0.00011 -0.00005 2.02715 A1 1.89502 0.00021 0.00091 -0.00897 -0.00808 1.88694 A2 1.91648 -0.00242 0.00096 -0.01878 -0.01781 1.89866 A3 1.93637 -0.00274 0.00314 -0.00786 -0.00459 1.93177 A4 1.89747 -0.00095 -0.00140 0.00368 0.00203 1.89949 A5 1.90846 -0.00006 -0.00355 0.01049 0.00676 1.91522 A6 1.90957 0.00593 -0.00012 0.02152 0.02131 1.93088 A7 1.89747 -0.00095 -0.00140 0.00368 0.00203 1.89949 A8 1.91648 -0.00242 0.00096 -0.01878 -0.01781 1.89866 A9 1.90957 0.00593 -0.00012 0.02152 0.02131 1.93088 A10 1.89502 0.00021 0.00091 -0.00897 -0.00808 1.88694 A11 1.90846 -0.00006 -0.00355 0.01049 0.00676 1.91522 A12 1.93637 -0.00274 0.00314 -0.00786 -0.00459 1.93177 A13 2.00486 0.00125 -0.00160 -0.00016 -0.00194 2.00292 A14 2.17793 0.00046 0.00087 0.00726 0.00794 2.18587 A15 2.09817 -0.00164 0.00059 -0.00471 -0.00432 2.09385 A16 2.00486 0.00125 -0.00160 -0.00016 -0.00194 2.00292 A17 2.17793 0.00046 0.00087 0.00726 0.00794 2.18587 A18 2.09817 -0.00164 0.00059 -0.00471 -0.00432 2.09385 A19 2.13326 -0.00095 0.00102 -0.00238 -0.00136 2.13190 A20 2.12018 0.00079 -0.00049 0.00311 0.00262 2.12280 A21 2.02972 0.00016 -0.00052 -0.00071 -0.00124 2.02848 A22 2.12018 0.00079 -0.00049 0.00311 0.00262 2.12280 A23 2.13326 -0.00095 0.00102 -0.00238 -0.00136 2.13190 A24 2.02972 0.00016 -0.00052 -0.00071 -0.00124 2.02848 D1 1.44309 -0.00158 -0.01079 -0.02696 -0.03781 1.40528 D2 -0.62783 0.00014 -0.01162 -0.00733 -0.01905 -0.64688 D3 -2.75693 0.00127 -0.01603 0.00057 -0.01544 -2.77237 D4 -2.76919 -0.00330 -0.00996 -0.04658 -0.05656 -2.82575 D5 1.44309 -0.00158 -0.01079 -0.02696 -0.03781 1.40528 D6 -0.68602 -0.00045 -0.01520 -0.01905 -0.03419 -0.72021 D7 -0.68602 -0.00045 -0.01520 -0.01905 -0.03419 -0.72021 D8 -2.75693 0.00127 -0.01603 0.00057 -0.01544 -2.77237 D9 1.39715 0.00240 -0.02044 0.00848 -0.01183 1.38532 D10 -0.81181 -0.00004 -0.03269 0.00960 -0.02310 -0.83492 D11 2.40164 -0.00117 -0.03033 -0.02867 -0.05904 2.34260 D12 -2.90151 0.00144 -0.03353 0.01888 -0.01456 -2.91607 D13 0.31195 0.00031 -0.03116 -0.01940 -0.05049 0.26145 D14 1.30530 -0.00091 -0.02959 -0.00470 -0.03433 1.27098 D15 -1.76443 -0.00203 -0.02722 -0.04297 -0.07026 -1.83469 D16 1.30530 -0.00091 -0.02959 -0.00470 -0.03433 1.27098 D17 -1.76443 -0.00203 -0.02722 -0.04297 -0.07026 -1.83469 D18 -2.90151 0.00144 -0.03353 0.01888 -0.01456 -2.91607 D19 0.31195 0.00031 -0.03116 -0.01940 -0.05049 0.26145 D20 -0.81181 -0.00004 -0.03269 0.00960 -0.02310 -0.83492 D21 2.40164 -0.00117 -0.03033 -0.02867 -0.05904 2.34260 D22 -0.05382 0.00062 -0.00406 0.02719 0.02311 -0.03071 D23 3.07970 0.00107 -0.00242 0.03083 0.02839 3.10808 D24 -3.11996 -0.00067 -0.00150 -0.01321 -0.01469 -3.13464 D25 0.01356 -0.00023 0.00014 -0.00957 -0.00941 0.00415 D26 3.07970 0.00107 -0.00242 0.03083 0.02839 3.10808 D27 -0.05382 0.00062 -0.00406 0.02719 0.02311 -0.03071 D28 0.01356 -0.00023 0.00014 -0.00957 -0.00941 0.00415 D29 -3.11996 -0.00067 -0.00150 -0.01321 -0.01469 -3.13464 Item Value Threshold Converged? Maximum Force 0.005930 0.000450 NO RMS Force 0.001680 0.000300 NO Maximum Displacement 0.225645 0.001800 NO RMS Displacement 0.080807 0.001200 NO Predicted change in Energy=-6.217634D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644573 0.678074 0.240660 2 1 0 -1.114908 0.748620 1.213096 3 1 0 -0.078387 1.587558 0.073244 4 6 0 0.345969 -0.542951 0.244710 5 1 0 -0.220960 -1.454108 0.089336 6 1 0 0.820773 -0.603425 1.215651 7 6 0 1.378322 -0.393427 -0.844741 8 1 0 2.127345 0.358385 -0.656702 9 6 0 -1.681923 0.517290 -0.842422 10 1 0 -2.430055 -0.232514 -0.643157 11 6 0 -1.701706 1.179289 -1.978344 12 1 0 -2.448125 1.003594 -2.728489 13 1 0 -0.964827 1.928291 -2.207461 14 6 0 1.392896 -1.067164 -1.973819 15 1 0 0.654988 -1.818483 -2.191768 16 1 0 2.135852 -0.899272 -2.729170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082508 0.000000 3 H 1.084323 1.754268 0.000000 4 C 1.572289 2.177175 2.179116 0.000000 5 H 2.179116 2.629447 3.045048 1.084323 0.000000 6 H 2.177175 2.361122 2.629447 1.082508 1.754268 7 C 2.533439 3.428580 2.624690 1.508315 2.134302 8 H 2.931039 3.763062 2.628486 2.190491 3.058797 9 C 1.508315 2.144802 2.134302 2.533439 2.624690 10 H 2.190491 2.477481 3.058797 2.931039 2.628486 11 C 2.508531 3.273393 2.647803 3.478657 3.660968 12 H 3.489213 4.168761 3.715693 4.363333 4.352091 13 H 2.767472 3.621375 2.470524 3.719995 4.155626 14 C 3.478657 4.443263 3.660968 2.508531 2.647803 15 H 3.719995 4.616888 4.155626 2.767472 2.470524 16 H 4.363333 5.368841 4.352091 3.489213 3.715693 6 7 8 9 10 6 H 0.000000 7 C 2.144802 0.000000 8 H 2.477481 1.077782 0.000000 9 C 3.428580 3.192884 3.817102 0.000000 10 H 3.763062 3.817102 4.595568 1.077782 0.000000 11 C 4.443263 3.639377 4.133069 1.314896 2.075188 12 H 5.368841 4.487970 5.063944 2.093037 2.424231 13 H 4.616888 3.568995 3.798814 2.090091 3.043521 14 C 3.273393 1.314896 2.075188 3.639377 4.133069 15 H 3.621375 2.090091 3.043521 3.568995 3.798814 16 H 4.168761 2.093037 2.424231 4.487970 5.063944 11 12 13 14 15 11 C 0.000000 12 H 1.072719 0.000000 13 H 1.075402 1.823926 0.000000 14 C 3.824020 4.428432 3.819188 0.000000 15 H 3.819188 4.228652 4.081955 1.075402 0.000000 16 H 4.428432 4.963239 4.228652 1.072719 1.823926 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.331834 -0.712677 -1.101163 2 1 0 0.183689 -1.166183 -2.072867 3 1 0 1.398371 -0.602194 -0.939765 4 6 0 -0.331834 0.712677 -1.101163 5 1 0 -1.398371 0.602194 -0.939765 6 1 0 -0.183689 1.166183 -2.072867 7 6 0 0.261014 1.574960 -0.014879 8 1 0 1.263902 1.918948 -0.208534 9 6 0 -0.261014 -1.574960 -0.014879 10 1 0 -1.263902 -1.918948 -0.208534 11 6 0 0.331834 -1.882995 1.117640 12 1 0 -0.148850 -2.477152 1.870399 13 1 0 1.329241 -1.548777 1.341176 14 6 0 -0.331834 1.882995 1.117640 15 1 0 -1.329241 1.548777 1.341176 16 1 0 0.148850 2.477152 1.870399 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1958248 2.4935810 1.9000042 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3931998766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.06D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\1_react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999755 0.000000 0.000000 0.022155 Ang= 2.54 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.690329149 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.006411844 -0.002772196 -0.004329201 2 1 -0.002324192 0.000096410 0.000557935 3 1 -0.000018185 0.000343786 0.001787458 4 6 -0.006431755 0.002727328 -0.004328164 5 1 0.000026415 -0.000325240 0.001790823 6 1 0.002326736 -0.000090678 0.000548207 7 6 0.001207867 0.002333321 0.003013102 8 1 0.000085943 -0.000471027 -0.001149381 9 6 -0.001193939 -0.002301936 0.003042649 10 1 -0.000091240 0.000459091 -0.001153794 11 6 0.001412819 0.002187582 -0.000006485 12 1 -0.000594711 -0.000404137 0.000035880 13 1 -0.000520675 -0.000636276 0.000074164 14 6 -0.001412782 -0.002187498 0.000022688 15 1 0.000520996 0.000636998 0.000065169 16 1 0.000594860 0.000404473 0.000028953 ------------------------------------------------------------------- Cartesian Forces: Max 0.006431755 RMS 0.002062448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004292773 RMS 0.000954207 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -8.46D-04 DEPred=-6.22D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 2.4000D+00 6.0456D-01 Trust test= 1.36D+00 RLast= 2.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00311 0.00413 0.00651 0.01730 0.02040 Eigenvalues --- 0.03198 0.03198 0.03297 0.04274 0.04298 Eigenvalues --- 0.05263 0.05483 0.05638 0.08960 0.09902 Eigenvalues --- 0.12588 0.13485 0.15955 0.15994 0.16000 Eigenvalues --- 0.16000 0.16008 0.16788 0.21875 0.21957 Eigenvalues --- 0.22002 0.24570 0.30322 0.31485 0.33762 Eigenvalues --- 0.35176 0.35561 0.35858 0.35916 0.36354 Eigenvalues --- 0.36447 0.36656 0.36776 0.36806 0.37696 Eigenvalues --- 0.62902 0.62921 RFO step: Lambda=-1.21797061D-03 EMin= 3.10610586D-03 Quartic linear search produced a step of 0.88632. Iteration 1 RMS(Cart)= 0.15555176 RMS(Int)= 0.00879700 Iteration 2 RMS(Cart)= 0.01268147 RMS(Int)= 0.00016511 Iteration 3 RMS(Cart)= 0.00006612 RMS(Int)= 0.00015848 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015848 ClnCor: largest displacement from symmetrization is 1.46D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04564 0.00152 0.00032 0.00380 0.00412 2.04976 R2 2.04907 0.00000 0.00210 -0.00011 0.00199 2.05106 R3 2.97120 -0.00429 -0.00994 -0.01486 -0.02480 2.94639 R4 2.85030 -0.00068 0.00180 -0.00496 -0.00316 2.84714 R5 2.04907 0.00000 0.00210 -0.00011 0.00199 2.05106 R6 2.04564 0.00152 0.00032 0.00380 0.00412 2.04976 R7 2.85030 -0.00068 0.00180 -0.00496 -0.00316 2.84714 R8 2.03671 -0.00047 0.00014 -0.00027 -0.00013 2.03659 R9 2.48479 0.00048 0.00037 -0.00068 -0.00031 2.48448 R10 2.03671 -0.00047 0.00014 -0.00027 -0.00013 2.03659 R11 2.48479 0.00048 0.00037 -0.00068 -0.00031 2.48448 R12 2.02715 0.00045 -0.00004 0.00038 0.00033 2.02748 R13 2.03222 -0.00082 0.00046 -0.00074 -0.00028 2.03194 R14 2.03222 -0.00082 0.00046 -0.00074 -0.00028 2.03194 R15 2.02715 0.00045 -0.00004 0.00038 0.00033 2.02748 A1 1.88694 -0.00014 -0.00716 -0.00124 -0.00835 1.87859 A2 1.89866 0.00017 -0.01579 0.00768 -0.00803 1.89063 A3 1.93177 -0.00179 -0.00407 -0.01604 -0.01994 1.91184 A4 1.89949 -0.00013 0.00180 0.00941 0.01074 1.91024 A5 1.91522 0.00035 0.00599 0.00605 0.01162 1.92684 A6 1.93088 0.00152 0.01889 -0.00536 0.01330 1.94417 A7 1.89949 -0.00013 0.00180 0.00941 0.01074 1.91024 A8 1.89866 0.00017 -0.01579 0.00768 -0.00803 1.89063 A9 1.93088 0.00152 0.01889 -0.00536 0.01330 1.94417 A10 1.88694 -0.00014 -0.00716 -0.00124 -0.00835 1.87859 A11 1.91522 0.00035 0.00599 0.00605 0.01162 1.92684 A12 1.93177 -0.00179 -0.00407 -0.01604 -0.01994 1.91184 A13 2.00292 0.00183 -0.00172 0.00682 0.00483 2.00775 A14 2.18587 -0.00133 0.00703 -0.00702 -0.00025 2.18561 A15 2.09385 -0.00050 -0.00383 0.00003 -0.00406 2.08979 A16 2.00292 0.00183 -0.00172 0.00682 0.00483 2.00775 A17 2.18587 -0.00133 0.00703 -0.00702 -0.00025 2.18561 A18 2.09385 -0.00050 -0.00383 0.00003 -0.00406 2.08979 A19 2.13190 -0.00079 -0.00120 -0.00254 -0.00375 2.12815 A20 2.12280 0.00045 0.00232 0.00116 0.00347 2.12627 A21 2.02848 0.00033 -0.00110 0.00135 0.00024 2.02873 A22 2.12280 0.00045 0.00232 0.00116 0.00347 2.12627 A23 2.13190 -0.00079 -0.00120 -0.00254 -0.00375 2.12815 A24 2.02848 0.00033 -0.00110 0.00135 0.00024 2.02873 D1 1.40528 -0.00121 -0.03351 -0.10849 -0.14211 1.26316 D2 -0.64688 -0.00106 -0.01689 -0.11661 -0.13358 -0.78046 D3 -2.77237 0.00008 -0.01369 -0.09832 -0.11193 -2.88430 D4 -2.82575 -0.00135 -0.05013 -0.10037 -0.15065 -2.97640 D5 1.40528 -0.00121 -0.03351 -0.10849 -0.14211 1.26316 D6 -0.72021 -0.00006 -0.03031 -0.09020 -0.12046 -0.84068 D7 -0.72021 -0.00006 -0.03031 -0.09020 -0.12046 -0.84068 D8 -2.77237 0.00008 -0.01369 -0.09832 -0.11193 -2.88430 D9 1.38532 0.00123 -0.01048 -0.08002 -0.09028 1.29504 D10 -0.83492 -0.00049 -0.02048 -0.08830 -0.10875 -0.94367 D11 2.34260 -0.00072 -0.05233 -0.08310 -0.13548 2.20712 D12 -2.91607 0.00057 -0.01290 -0.08061 -0.09333 -3.00940 D13 0.26145 0.00034 -0.04475 -0.07541 -0.12006 0.14139 D14 1.27098 -0.00046 -0.03042 -0.09280 -0.12331 1.14766 D15 -1.83469 -0.00069 -0.06228 -0.08760 -0.15004 -1.98473 D16 1.27098 -0.00046 -0.03042 -0.09280 -0.12331 1.14766 D17 -1.83469 -0.00069 -0.06228 -0.08760 -0.15004 -1.98473 D18 -2.91607 0.00057 -0.01290 -0.08061 -0.09333 -3.00940 D19 0.26145 0.00034 -0.04475 -0.07541 -0.12006 0.14139 D20 -0.83492 -0.00049 -0.02048 -0.08830 -0.10875 -0.94367 D21 2.34260 -0.00072 -0.05233 -0.08310 -0.13548 2.20712 D22 -0.03071 0.00024 0.02048 0.00505 0.02548 -0.00523 D23 3.10808 0.00021 0.02516 -0.00638 0.01873 3.12681 D24 -3.13464 -0.00004 -0.01302 0.01039 -0.00258 -3.13722 D25 0.00415 -0.00007 -0.00834 -0.00105 -0.00933 -0.00518 D26 3.10808 0.00021 0.02516 -0.00638 0.01873 3.12681 D27 -0.03071 0.00024 0.02048 0.00505 0.02548 -0.00523 D28 0.00415 -0.00007 -0.00834 -0.00105 -0.00933 -0.00518 D29 -3.13464 -0.00004 -0.01302 0.01039 -0.00258 -3.13722 Item Value Threshold Converged? Maximum Force 0.004293 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.463433 0.001800 NO RMS Displacement 0.154801 0.001200 NO Predicted change in Energy=-5.773903D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656712 0.659336 0.219291 2 1 0 -1.173861 0.668288 1.172720 3 1 0 -0.117713 1.597058 0.128751 4 6 0 0.358009 -0.524435 0.223092 5 1 0 -0.181378 -1.463033 0.144757 6 1 0 0.879538 -0.523517 1.174174 7 6 0 1.355569 -0.396778 -0.898758 8 1 0 2.021667 0.447043 -0.822936 9 6 0 -1.659419 0.520081 -0.896576 10 1 0 -2.325141 -0.322893 -0.808948 11 6 0 -1.759365 1.325171 -1.931159 12 1 0 -2.486703 1.168310 -2.704128 13 1 0 -1.110285 2.173529 -2.054270 14 6 0 1.450775 -1.212550 -1.925390 15 1 0 0.801155 -2.062124 -2.036714 16 1 0 2.174545 -1.063727 -2.703281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084689 0.000000 3 H 1.085376 1.751552 0.000000 4 C 1.559163 2.161252 2.176223 0.000000 5 H 2.176223 2.565982 3.060796 1.085376 0.000000 6 H 2.161252 2.374205 2.565982 1.084689 1.751552 7 C 2.532723 3.438518 2.683602 1.506642 2.141970 8 H 2.881843 3.773989 2.608676 2.192191 3.072170 9 C 1.506642 2.130661 2.141970 2.532723 2.683602 10 H 2.192191 2.496977 3.072170 2.881843 2.608676 11 C 2.506714 3.226201 2.648051 3.541908 3.817532 12 H 3.486301 4.123533 3.717680 4.418868 4.511611 13 H 2.769041 3.561356 2.466394 3.823778 4.350077 14 C 3.541908 4.474880 3.817532 2.506714 2.648051 15 H 3.823778 4.653634 4.350077 2.769041 2.466394 16 H 4.418868 5.406948 4.511611 3.486301 3.717680 6 7 8 9 10 6 H 0.000000 7 C 2.130661 0.000000 8 H 2.496977 1.077715 0.000000 9 C 3.438518 3.151316 3.682547 0.000000 10 H 3.773989 3.682547 4.414492 1.077715 0.000000 11 C 4.474880 3.705911 4.036765 1.314732 2.072576 12 H 5.406948 4.524590 4.938067 2.090896 2.416919 13 H 4.653634 3.744612 3.782335 2.091816 3.042832 14 C 3.226201 1.314732 2.072576 3.705911 4.036765 15 H 3.561356 2.091816 3.042832 3.744612 3.782335 16 H 4.123533 2.090896 2.416919 4.524590 4.938067 11 12 13 14 15 11 C 0.000000 12 H 1.072896 0.000000 13 H 1.075255 1.824091 0.000000 14 C 4.092073 4.666761 4.247490 0.000000 15 H 4.247490 4.657376 4.647006 1.075255 0.000000 16 H 4.666761 5.168096 4.657376 1.072896 1.824091 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.290332 -0.723502 -1.085706 2 1 0 0.053826 -1.185882 -2.037977 3 1 0 1.371504 -0.679039 -1.001268 4 6 0 -0.290332 0.723502 -1.085706 5 1 0 -1.371504 0.679039 -1.001268 6 1 0 -0.053826 1.185882 -2.037977 7 6 0 0.290332 1.548678 0.033170 8 1 0 1.346048 1.749311 -0.048556 9 6 0 -0.290332 -1.548678 0.033170 10 1 0 -1.346048 -1.749311 -0.048556 11 6 0 0.383224 -2.009827 1.063794 12 1 0 -0.087703 -2.582559 1.839237 13 1 0 1.436224 -1.826452 1.181014 14 6 0 -0.383224 2.009827 1.063794 15 1 0 -1.436224 1.826452 1.181014 16 1 0 0.087703 2.582559 1.839237 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4068533 2.3357874 1.8451221 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5137623885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.63D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\1_react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 0.000000 0.007047 Ang= 0.81 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691221849 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001957024 -0.001610784 -0.000484708 2 1 -0.001118160 0.000268248 0.000643879 3 1 -0.000307262 -0.000551152 0.000070754 4 6 -0.001959271 0.001605720 -0.000492371 5 1 0.000307571 0.000551848 0.000063624 6 1 0.001121116 -0.000261586 0.000641475 7 6 0.000902463 0.000426400 0.000872485 8 1 -0.000425034 -0.000247476 -0.000475208 9 6 -0.000898430 -0.000417312 0.000880999 10 1 0.000422838 0.000242527 -0.000479698 11 6 0.000934099 0.001151789 -0.000747442 12 1 -0.000422922 -0.000062637 -0.000074791 13 1 -0.000390037 -0.000432156 0.000197915 14 6 -0.000937499 -0.001159452 -0.000731159 15 1 0.000390932 0.000434174 0.000191629 16 1 0.000422572 0.000061849 -0.000077381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001959271 RMS 0.000773223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001186951 RMS 0.000456484 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -8.93D-04 DEPred=-5.77D-04 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 5.75D-01 DXNew= 2.4000D+00 1.7237D+00 Trust test= 1.55D+00 RLast= 5.75D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00145 0.00404 0.00651 0.01723 0.02028 Eigenvalues --- 0.03198 0.03198 0.03312 0.04194 0.04341 Eigenvalues --- 0.05450 0.05470 0.06190 0.09103 0.10025 Eigenvalues --- 0.12684 0.13583 0.15967 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16951 0.21776 0.21955 Eigenvalues --- 0.22000 0.24087 0.30225 0.31485 0.34075 Eigenvalues --- 0.35176 0.35561 0.35771 0.36267 0.36354 Eigenvalues --- 0.36437 0.36656 0.36775 0.36806 0.37260 Eigenvalues --- 0.62902 0.62962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-5.19154397D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70776 -0.70776 Iteration 1 RMS(Cart)= 0.17363556 RMS(Int)= 0.01138602 Iteration 2 RMS(Cart)= 0.01611764 RMS(Int)= 0.00010847 Iteration 3 RMS(Cart)= 0.00010736 RMS(Int)= 0.00008544 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008544 ClnCor: largest displacement from symmetrization is 1.82D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04976 0.00110 0.00292 0.00266 0.00557 2.05534 R2 2.05106 -0.00063 0.00141 -0.00165 -0.00025 2.05082 R3 2.94639 -0.00119 -0.01756 -0.00221 -0.01977 2.92662 R4 2.84714 0.00036 -0.00224 0.00349 0.00125 2.84839 R5 2.05106 -0.00063 0.00141 -0.00165 -0.00025 2.05082 R6 2.04976 0.00110 0.00292 0.00266 0.00557 2.05534 R7 2.84714 0.00036 -0.00224 0.00349 0.00125 2.84839 R8 2.03659 -0.00049 -0.00009 -0.00105 -0.00114 2.03545 R9 2.48448 0.00088 -0.00022 0.00114 0.00092 2.48540 R10 2.03659 -0.00049 -0.00009 -0.00105 -0.00114 2.03545 R11 2.48448 0.00088 -0.00022 0.00114 0.00092 2.48540 R12 2.02748 0.00035 0.00024 0.00063 0.00087 2.02835 R13 2.03194 -0.00060 -0.00020 -0.00128 -0.00147 2.03047 R14 2.03194 -0.00060 -0.00020 -0.00128 -0.00147 2.03047 R15 2.02748 0.00035 0.00024 0.00063 0.00087 2.02835 A1 1.87859 0.00011 -0.00591 0.00179 -0.00410 1.87449 A2 1.89063 0.00018 -0.00568 0.00227 -0.00331 1.88732 A3 1.91184 -0.00049 -0.01411 0.00361 -0.01047 1.90137 A4 1.91024 -0.00027 0.00760 -0.00754 -0.00015 1.91008 A5 1.92684 -0.00053 0.00822 -0.01144 -0.00350 1.92334 A6 1.94417 0.00099 0.00941 0.01125 0.02053 1.96470 A7 1.91024 -0.00027 0.00760 -0.00754 -0.00015 1.91008 A8 1.89063 0.00018 -0.00568 0.00227 -0.00331 1.88732 A9 1.94417 0.00099 0.00941 0.01125 0.02053 1.96470 A10 1.87859 0.00011 -0.00591 0.00179 -0.00410 1.87449 A11 1.92684 -0.00053 0.00822 -0.01144 -0.00350 1.92334 A12 1.91184 -0.00049 -0.01411 0.00361 -0.01047 1.90137 A13 2.00775 0.00053 0.00342 -0.00160 0.00171 2.00946 A14 2.18561 -0.00048 -0.00018 0.00204 0.00175 2.18736 A15 2.08979 -0.00005 -0.00288 -0.00046 -0.00344 2.08634 A16 2.00775 0.00053 0.00342 -0.00160 0.00171 2.00946 A17 2.18561 -0.00048 -0.00018 0.00204 0.00175 2.18736 A18 2.08979 -0.00005 -0.00288 -0.00046 -0.00344 2.08634 A19 2.12815 -0.00015 -0.00265 0.00087 -0.00180 2.12634 A20 2.12627 -0.00001 0.00246 -0.00074 0.00170 2.12797 A21 2.02873 0.00017 0.00017 -0.00001 0.00014 2.02887 A22 2.12627 -0.00001 0.00246 -0.00074 0.00170 2.12797 A23 2.12815 -0.00015 -0.00265 0.00087 -0.00180 2.12634 A24 2.02873 0.00017 0.00017 -0.00001 0.00014 2.02887 D1 1.26316 -0.00016 -0.10058 -0.06503 -0.16567 1.09749 D2 -0.78046 -0.00024 -0.09454 -0.06430 -0.15882 -0.93928 D3 -2.88430 -0.00036 -0.07922 -0.07717 -0.15632 -3.04063 D4 -2.97640 -0.00008 -0.10662 -0.06577 -0.17252 3.13427 D5 1.26316 -0.00016 -0.10058 -0.06503 -0.16567 1.09749 D6 -0.84068 -0.00028 -0.08526 -0.07790 -0.16317 -1.00385 D7 -0.84068 -0.00028 -0.08526 -0.07790 -0.16317 -1.00385 D8 -2.88430 -0.00036 -0.07922 -0.07717 -0.15632 -3.04063 D9 1.29504 -0.00048 -0.06390 -0.09004 -0.15383 1.14121 D10 -0.94367 -0.00052 -0.07697 -0.04639 -0.12329 -1.06697 D11 2.20712 -0.00044 -0.09589 -0.04342 -0.13929 2.06783 D12 -3.00940 -0.00003 -0.06606 -0.04390 -0.10989 -3.11929 D13 0.14139 0.00005 -0.08498 -0.04092 -0.12589 0.01550 D14 1.14766 0.00001 -0.08728 -0.03407 -0.12139 1.02627 D15 -1.98473 0.00009 -0.10619 -0.03109 -0.13739 -2.12211 D16 1.14766 0.00001 -0.08728 -0.03407 -0.12139 1.02627 D17 -1.98473 0.00009 -0.10619 -0.03109 -0.13739 -2.12211 D18 -3.00940 -0.00003 -0.06606 -0.04390 -0.10989 -3.11929 D19 0.14139 0.00005 -0.08498 -0.04092 -0.12589 0.01550 D20 -0.94367 -0.00052 -0.07697 -0.04639 -0.12329 -1.06697 D21 2.20712 -0.00044 -0.09589 -0.04342 -0.13929 2.06783 D22 -0.00523 -0.00013 0.01803 -0.00347 0.01452 0.00929 D23 3.12681 0.00014 0.01326 0.01120 0.02442 -3.13196 D24 -3.13722 -0.00005 -0.00183 -0.00036 -0.00215 -3.13937 D25 -0.00518 0.00021 -0.00660 0.01431 0.00774 0.00256 D26 3.12681 0.00014 0.01326 0.01120 0.02442 -3.13196 D27 -0.00523 -0.00013 0.01803 -0.00347 0.01452 0.00929 D28 -0.00518 0.00021 -0.00660 0.01431 0.00774 0.00256 D29 -3.13722 -0.00005 -0.00183 -0.00036 -0.00215 -3.13937 Item Value Threshold Converged? Maximum Force 0.001187 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.428881 0.001800 NO RMS Displacement 0.173230 0.001200 NO Predicted change in Energy=-3.519143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678055 0.633160 0.201779 2 1 0 -1.248857 0.565952 1.125155 3 1 0 -0.176878 1.595748 0.199385 4 6 0 0.379270 -0.498443 0.205212 5 1 0 -0.121889 -1.460992 0.215100 6 1 0 0.954312 -0.421681 1.125207 7 6 0 1.320858 -0.413949 -0.968771 8 1 0 1.878271 0.504723 -1.042953 9 6 0 -1.625031 0.536525 -0.966922 10 1 0 -2.182757 -0.382854 -1.029013 11 6 0 -1.810681 1.470109 -1.874533 12 1 0 -2.507967 1.345017 -2.680906 13 1 0 -1.273712 2.400483 -1.850714 14 6 0 1.502354 -1.356895 -1.867502 15 1 0 0.965523 -2.286960 -1.831570 16 1 0 2.195920 -1.240185 -2.678327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087638 0.000000 3 H 1.085246 1.751191 0.000000 4 C 1.548701 2.151750 2.166789 0.000000 5 H 2.166789 2.491337 3.057276 1.085246 0.000000 6 H 2.151750 2.414409 2.491337 1.087638 1.751191 7 C 2.542101 3.456613 2.765265 1.507304 2.139947 8 H 2.846165 3.805702 2.637684 2.193459 3.073659 9 C 1.507304 2.125831 2.139947 2.542101 2.765265 10 H 2.193459 2.532359 3.073659 2.846165 2.637684 11 C 2.508864 3.182967 2.643148 3.605055 3.976172 12 H 3.487863 4.083920 3.713881 4.479303 4.685500 13 H 2.773259 3.495986 2.460396 3.919561 4.528276 14 C 3.605055 4.496943 3.976172 2.508864 2.643148 15 H 3.919561 4.667420 4.528276 2.773259 2.460396 16 H 4.479303 5.440137 4.685500 3.487863 3.713881 6 7 8 9 10 6 H 0.000000 7 C 2.125831 0.000000 8 H 2.532359 1.077112 0.000000 9 C 3.456613 3.095427 3.504271 0.000000 10 H 3.805702 3.504271 4.156914 1.077112 0.000000 11 C 4.496943 3.765185 3.902802 1.315220 2.070462 12 H 5.440137 4.548106 4.756896 2.090688 2.412478 13 H 4.667420 3.928187 3.765817 2.092571 3.041138 14 C 3.182967 1.315220 2.070462 3.765185 3.902802 15 H 3.495986 2.092571 3.041138 3.928187 3.765817 16 H 4.083920 2.090688 2.412478 4.548106 4.756896 11 12 13 14 15 11 C 0.000000 12 H 1.073356 0.000000 13 H 1.074477 1.823900 0.000000 14 C 4.355250 4.903532 4.671693 0.000000 15 H 4.671693 5.096838 5.194869 1.074477 0.000000 16 H 4.903532 5.367478 5.096838 1.073356 1.823900 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258035 -0.730093 -1.074666 2 1 0 -0.070194 -1.205162 -1.996366 3 1 0 1.343274 -0.729622 -1.078413 4 6 0 -0.258035 0.730093 -1.074666 5 1 0 -1.343274 0.729622 -1.078413 6 1 0 0.070194 1.205162 -1.996366 7 6 0 0.258035 1.526052 0.096695 8 1 0 1.330669 1.596654 0.164832 9 6 0 -0.258035 -1.526052 0.096695 10 1 0 -1.330669 -1.596654 0.164832 11 6 0 0.489682 -2.121853 0.999880 12 1 0 0.061528 -2.683034 1.808492 13 1 0 1.562710 -2.074754 0.970004 14 6 0 -0.489682 2.121853 0.999880 15 1 0 -1.562710 2.074754 0.970004 16 1 0 -0.061528 2.683034 1.808492 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6887406 2.1957563 1.7855587 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6724990584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\1_react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000000 0.000000 -0.007458 Ang= -0.85 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691590847 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000297857 0.001996122 0.000774702 2 1 0.000354610 0.000316242 -0.000195224 3 1 -0.000303595 0.000017755 -0.000373246 4 6 0.000301465 -0.001987992 0.000793972 5 1 0.000301875 -0.000021630 -0.000374435 6 1 -0.000355497 -0.000318240 -0.000190302 7 6 0.000300950 0.001406128 -0.000131854 8 1 -0.000216032 0.000094647 -0.000139084 9 6 -0.000301520 -0.001407412 -0.000115887 10 1 0.000215392 -0.000096088 -0.000139088 11 6 0.000109686 0.000756714 -0.000006848 12 1 0.000182551 -0.000160241 -0.000061846 13 1 0.000097995 0.000054796 0.000109646 14 6 -0.000109698 -0.000756741 0.000001501 15 1 -0.000097488 -0.000053654 0.000110658 16 1 -0.000182838 0.000159596 -0.000062663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996122 RMS 0.000577398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001785032 RMS 0.000490753 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -3.69D-04 DEPred=-3.52D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.57D-01 DXNew= 2.8989D+00 1.9703D+00 Trust test= 1.05D+00 RLast= 6.57D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00114 0.00459 0.00651 0.01719 0.02023 Eigenvalues --- 0.03198 0.03198 0.03364 0.04065 0.04413 Eigenvalues --- 0.05418 0.05444 0.06101 0.09299 0.10092 Eigenvalues --- 0.12816 0.13682 0.15974 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16950 0.21973 0.22000 Eigenvalues --- 0.23140 0.25581 0.30156 0.31485 0.34243 Eigenvalues --- 0.35176 0.35561 0.35852 0.36302 0.36354 Eigenvalues --- 0.36446 0.36656 0.36783 0.36806 0.37593 Eigenvalues --- 0.62824 0.62902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.61776722D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81193 0.39511 -0.20704 Iteration 1 RMS(Cart)= 0.03120718 RMS(Int)= 0.00048455 Iteration 2 RMS(Cart)= 0.00063182 RMS(Int)= 0.00003619 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00003619 ClnCor: largest displacement from symmetrization is 6.59D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05534 -0.00037 -0.00019 0.00031 0.00011 2.05545 R2 2.05082 -0.00012 0.00046 -0.00071 -0.00025 2.05057 R3 2.92662 0.00104 -0.00142 0.00087 -0.00055 2.92607 R4 2.84839 0.00003 -0.00089 0.00104 0.00015 2.84854 R5 2.05082 -0.00012 0.00046 -0.00071 -0.00025 2.05057 R6 2.05534 -0.00037 -0.00019 0.00031 0.00011 2.05545 R7 2.84839 0.00003 -0.00089 0.00104 0.00015 2.84854 R8 2.03545 -0.00002 0.00019 -0.00053 -0.00034 2.03511 R9 2.48540 0.00038 -0.00024 0.00111 0.00087 2.48628 R10 2.03545 -0.00002 0.00019 -0.00053 -0.00034 2.03511 R11 2.48540 0.00038 -0.00024 0.00111 0.00087 2.48628 R12 2.02835 -0.00005 -0.00009 0.00019 0.00009 2.02844 R13 2.03047 0.00010 0.00022 -0.00014 0.00008 2.03055 R14 2.03047 0.00010 0.00022 -0.00014 0.00008 2.03055 R15 2.02835 -0.00005 -0.00009 0.00019 0.00009 2.02844 A1 1.87449 -0.00029 -0.00096 -0.00035 -0.00129 1.87320 A2 1.88732 0.00046 -0.00104 0.00344 0.00244 1.88976 A3 1.90137 0.00076 -0.00216 0.00420 0.00208 1.90345 A4 1.91008 0.00082 0.00225 0.00139 0.00353 1.91362 A5 1.92334 0.00011 0.00306 -0.00289 0.00006 1.92340 A6 1.96470 -0.00179 -0.00111 -0.00542 -0.00658 1.95812 A7 1.91008 0.00082 0.00225 0.00139 0.00353 1.91362 A8 1.88732 0.00046 -0.00104 0.00344 0.00244 1.88976 A9 1.96470 -0.00179 -0.00111 -0.00542 -0.00658 1.95812 A10 1.87449 -0.00029 -0.00096 -0.00035 -0.00129 1.87320 A11 1.92334 0.00011 0.00306 -0.00289 0.00006 1.92340 A12 1.90137 0.00076 -0.00216 0.00420 0.00208 1.90345 A13 2.00946 0.00055 0.00068 0.00275 0.00339 2.01285 A14 2.18736 -0.00114 -0.00038 -0.00447 -0.00489 2.18247 A15 2.08634 0.00058 -0.00019 0.00175 0.00151 2.08786 A16 2.00946 0.00055 0.00068 0.00275 0.00339 2.01285 A17 2.18736 -0.00114 -0.00038 -0.00447 -0.00489 2.18247 A18 2.08634 0.00058 -0.00019 0.00175 0.00151 2.08786 A19 2.12634 -0.00003 -0.00044 0.00009 -0.00034 2.12600 A20 2.12797 -0.00011 0.00040 -0.00074 -0.00033 2.12764 A21 2.02887 0.00014 0.00002 0.00065 0.00067 2.02954 A22 2.12797 -0.00011 0.00040 -0.00074 -0.00033 2.12764 A23 2.12634 -0.00003 -0.00044 0.00009 -0.00034 2.12600 A24 2.02887 0.00014 0.00002 0.00065 0.00067 2.02954 D1 1.09749 0.00021 0.00173 -0.00987 -0.00816 1.08934 D2 -0.93928 -0.00014 0.00221 -0.01213 -0.00993 -0.94921 D3 -3.04063 -0.00029 0.00623 -0.01632 -0.01007 -3.05069 D4 3.13427 0.00057 0.00126 -0.00760 -0.00639 3.12788 D5 1.09749 0.00021 0.00173 -0.00987 -0.00816 1.08934 D6 -1.00385 0.00007 0.00575 -0.01405 -0.00830 -1.01215 D7 -1.00385 0.00007 0.00575 -0.01405 -0.00830 -1.01215 D8 -3.04063 -0.00029 0.00623 -0.01632 -0.01007 -3.05069 D9 1.14121 -0.00043 0.01024 -0.02050 -0.01021 1.13100 D10 -1.06697 -0.00011 0.00067 -0.04293 -0.04224 -1.10920 D11 2.06783 0.00006 -0.00185 -0.03793 -0.03979 2.02804 D12 -3.11929 -0.00027 0.00134 -0.04333 -0.04195 3.12194 D13 0.01550 -0.00010 -0.00118 -0.03834 -0.03950 -0.02399 D14 1.02627 -0.00015 -0.00270 -0.03921 -0.04194 0.98433 D15 -2.12211 0.00002 -0.00523 -0.03422 -0.03949 -2.16161 D16 1.02627 -0.00015 -0.00270 -0.03921 -0.04194 0.98433 D17 -2.12211 0.00002 -0.00523 -0.03422 -0.03949 -2.16161 D18 -3.11929 -0.00027 0.00134 -0.04333 -0.04195 3.12194 D19 0.01550 -0.00010 -0.00118 -0.03834 -0.03950 -0.02399 D20 -1.06697 -0.00011 0.00067 -0.04293 -0.04224 -1.10920 D21 2.06783 0.00006 -0.00185 -0.03793 -0.03979 2.02804 D22 0.00929 -0.00010 0.00254 -0.00193 0.00060 0.00989 D23 -3.13196 -0.00029 -0.00071 -0.00320 -0.00393 -3.13588 D24 -3.13937 0.00008 -0.00013 0.00326 0.00315 -3.13622 D25 0.00256 -0.00011 -0.00339 0.00200 -0.00137 0.00119 D26 -3.13196 -0.00029 -0.00071 -0.00320 -0.00393 -3.13588 D27 0.00929 -0.00010 0.00254 -0.00193 0.00060 0.00989 D28 0.00256 -0.00011 -0.00339 0.00200 -0.00137 0.00119 D29 -3.13937 0.00008 -0.00013 0.00326 0.00315 -3.13622 Item Value Threshold Converged? Maximum Force 0.001785 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.082292 0.001800 NO RMS Displacement 0.031099 0.001200 NO Predicted change in Energy=-6.069773D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675931 0.634927 0.198188 2 1 0 -1.251815 0.568757 1.118548 3 1 0 -0.174769 1.597375 0.199053 4 6 0 0.377130 -0.500247 0.201649 5 1 0 -0.124000 -1.462622 0.214796 6 1 0 0.957240 -0.424555 1.118615 7 6 0 1.309925 -0.415146 -0.979391 8 1 0 1.838173 0.517597 -1.082971 9 6 0 -1.614146 0.537611 -0.977604 10 1 0 -2.142843 -0.396143 -1.069080 11 6 0 -1.820139 1.490867 -1.860717 12 1 0 -2.505900 1.367206 -2.677194 13 1 0 -1.309054 2.434549 -1.807354 14 6 0 1.511876 -1.377509 -1.853514 15 1 0 1.001064 -2.320575 -1.788023 16 1 0 2.193871 -1.262334 -2.674376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087696 0.000000 3 H 1.085112 1.750301 0.000000 4 C 1.548409 2.153354 2.169013 0.000000 5 H 2.169013 2.493038 3.060459 1.085112 0.000000 6 H 2.153354 2.422104 2.493038 1.087696 1.750301 7 C 2.536330 3.454262 2.764650 1.507384 2.139960 8 H 2.824155 3.794381 2.619436 2.195656 3.074994 9 C 1.507384 2.127465 2.139960 2.536330 2.764650 10 H 2.195656 2.551603 3.074994 2.824155 2.619436 11 C 2.506179 3.170063 2.638416 3.611908 3.988451 12 H 3.486093 4.076507 3.709441 4.481850 4.695208 13 H 2.767975 3.470643 2.452169 3.936031 4.547680 14 C 3.611908 4.501010 3.988451 2.506179 2.638416 15 H 3.936031 4.676736 4.547680 2.767975 2.452169 16 H 4.481850 5.441683 4.695208 3.486093 3.709441 6 7 8 9 10 6 H 0.000000 7 C 2.127465 0.000000 8 H 2.551603 1.076933 0.000000 9 C 3.454262 3.075376 3.453985 0.000000 10 H 3.794381 3.453985 4.084557 1.076933 0.000000 11 C 4.501010 3.769207 3.864633 1.315682 2.071626 12 H 5.441683 4.540906 4.704716 2.090947 2.413968 13 H 4.676736 3.957945 3.755592 2.092831 3.041886 14 C 3.170063 1.315682 2.071626 3.769207 3.864633 15 H 3.470643 2.092831 3.041886 3.957945 3.755592 16 H 4.076507 2.090947 2.413968 4.540906 4.704716 11 12 13 14 15 11 C 0.000000 12 H 1.073404 0.000000 13 H 1.074520 1.824359 0.000000 14 C 4.396585 4.935021 4.742527 0.000000 15 H 4.742527 5.166154 5.286608 1.074520 0.000000 16 H 4.935021 5.385381 5.166154 1.073404 1.824359 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257805 -0.730020 -1.071160 2 1 0 -0.073670 -1.208809 -1.989838 3 1 0 1.342889 -0.733657 -1.078166 4 6 0 -0.257805 0.730020 -1.071160 5 1 0 -1.342889 0.733657 -1.078166 6 1 0 0.073670 1.208809 -1.989838 7 6 0 0.257805 1.515923 0.107275 8 1 0 1.329769 1.550037 0.204804 9 6 0 -0.257805 -1.515923 0.107275 10 1 0 -1.329769 -1.550037 0.204804 11 6 0 0.495445 -2.141734 0.985907 12 1 0 0.071822 -2.691733 1.804590 13 1 0 1.568230 -2.127842 0.926479 14 6 0 -0.495445 2.141734 0.985907 15 1 0 -1.568230 2.127842 0.926479 16 1 0 -0.071822 2.691733 1.804590 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7584871 2.1793526 1.7806395 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6989210303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.23D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\1_react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000830 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691651646 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001110827 0.000519401 0.001186349 2 1 0.000273134 0.000105837 -0.000212652 3 1 -0.000057443 -0.000124573 -0.000452123 4 6 0.001116285 -0.000507103 0.001186547 5 1 0.000055360 0.000119879 -0.000453649 6 1 -0.000274106 -0.000108029 -0.000210285 7 6 0.000238079 -0.000221117 -0.000564246 8 1 -0.000143287 0.000032622 0.000079762 9 6 -0.000240677 0.000215262 -0.000565406 10 1 0.000143653 -0.000031797 0.000079436 11 6 0.000058263 -0.000069940 -0.000179565 12 1 0.000072820 0.000012714 0.000034960 13 1 -0.000011048 0.000047718 0.000107512 14 6 -0.000059090 0.000068077 -0.000180011 15 1 0.000011544 -0.000046601 0.000107948 16 1 -0.000072658 -0.000012350 0.000035424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186547 RMS 0.000396783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001087710 RMS 0.000212776 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -6.08D-05 DEPred=-6.07D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 3.3136D+00 4.3473D-01 Trust test= 1.00D+00 RLast= 1.45D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00126 0.00485 0.00651 0.01718 0.01994 Eigenvalues --- 0.03198 0.03198 0.03333 0.04098 0.04500 Eigenvalues --- 0.05417 0.05445 0.05651 0.09250 0.09898 Eigenvalues --- 0.12779 0.13633 0.15929 0.15979 0.16000 Eigenvalues --- 0.16000 0.16000 0.16989 0.21401 0.21961 Eigenvalues --- 0.22000 0.24169 0.30426 0.31485 0.34948 Eigenvalues --- 0.35176 0.35561 0.35861 0.36354 0.36424 Eigenvalues --- 0.36656 0.36753 0.36806 0.37327 0.38571 Eigenvalues --- 0.62870 0.62902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-8.49246023D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38588 -0.24535 -0.40712 0.26659 Iteration 1 RMS(Cart)= 0.00763099 RMS(Int)= 0.00004391 Iteration 2 RMS(Cart)= 0.00003167 RMS(Int)= 0.00003974 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003974 ClnCor: largest displacement from symmetrization is 2.30D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05545 -0.00033 -0.00027 -0.00116 -0.00143 2.05401 R2 2.05057 -0.00014 -0.00066 0.00028 -0.00038 2.05019 R3 2.92607 0.00109 0.00362 0.00225 0.00587 2.93194 R4 2.84854 0.00038 0.00108 0.00064 0.00172 2.85026 R5 2.05057 -0.00014 -0.00066 0.00028 -0.00038 2.05019 R6 2.05545 -0.00033 -0.00027 -0.00116 -0.00143 2.05401 R7 2.84854 0.00038 0.00108 0.00064 0.00172 2.85026 R8 2.03511 -0.00005 -0.00026 0.00002 -0.00023 2.03487 R9 2.48628 0.00000 0.00055 -0.00052 0.00003 2.48630 R10 2.03511 -0.00005 -0.00026 0.00002 -0.00023 2.03487 R11 2.48628 0.00000 0.00055 -0.00052 0.00003 2.48630 R12 2.02844 -0.00007 0.00007 -0.00030 -0.00023 2.02821 R13 2.03055 0.00004 -0.00010 0.00014 0.00004 2.03059 R14 2.03055 0.00004 -0.00010 0.00014 0.00004 2.03059 R15 2.02844 -0.00007 0.00007 -0.00030 -0.00023 2.02821 A1 1.87320 0.00004 0.00115 0.00089 0.00202 1.87522 A2 1.88976 0.00011 0.00262 0.00021 0.00277 1.89253 A3 1.90345 0.00029 0.00465 -0.00070 0.00392 1.90737 A4 1.91362 0.00010 -0.00152 0.00014 -0.00128 1.91234 A5 1.92340 -0.00022 -0.00357 -0.00041 -0.00384 1.91956 A6 1.95812 -0.00030 -0.00320 -0.00008 -0.00322 1.95490 A7 1.91362 0.00010 -0.00152 0.00014 -0.00128 1.91234 A8 1.88976 0.00011 0.00262 0.00021 0.00277 1.89253 A9 1.95812 -0.00030 -0.00320 -0.00008 -0.00322 1.95490 A10 1.87320 0.00004 0.00115 0.00089 0.00202 1.87522 A11 1.92340 -0.00022 -0.00357 -0.00041 -0.00384 1.91956 A12 1.90345 0.00029 0.00465 -0.00070 0.00392 1.90737 A13 2.01285 -0.00009 0.00026 0.00017 0.00048 2.01332 A14 2.18247 -0.00011 -0.00157 -0.00029 -0.00182 2.18065 A15 2.08786 0.00020 0.00118 0.00012 0.00135 2.08921 A16 2.01285 -0.00009 0.00026 0.00017 0.00048 2.01332 A17 2.18247 -0.00011 -0.00157 -0.00029 -0.00182 2.18065 A18 2.08786 0.00020 0.00118 0.00012 0.00135 2.08921 A19 2.12600 0.00007 0.00061 -0.00030 0.00031 2.12631 A20 2.12764 -0.00010 -0.00082 0.00005 -0.00077 2.12687 A21 2.02954 0.00004 0.00021 0.00024 0.00046 2.03000 A22 2.12764 -0.00010 -0.00082 0.00005 -0.00077 2.12687 A23 2.12600 0.00007 0.00061 -0.00030 0.00031 2.12631 A24 2.02954 0.00004 0.00021 0.00024 0.00046 2.03000 D1 1.08934 0.00021 0.01146 -0.00434 0.00715 1.09649 D2 -0.94921 0.00005 0.00946 -0.00559 0.00387 -0.94534 D3 -3.05069 -0.00020 0.00399 -0.00481 -0.00086 -3.05156 D4 3.12788 0.00037 0.01345 -0.00308 0.01043 3.13832 D5 1.08934 0.00021 0.01146 -0.00434 0.00715 1.09649 D6 -1.01215 -0.00004 0.00598 -0.00356 0.00242 -1.00973 D7 -1.01215 -0.00004 0.00598 -0.00356 0.00242 -1.00973 D8 -3.05069 -0.00020 0.00399 -0.00481 -0.00086 -3.05156 D9 1.13100 -0.00045 -0.00149 -0.00403 -0.00559 1.12542 D10 -1.10920 -0.00007 -0.00463 0.00064 -0.00402 -1.11322 D11 2.02804 0.00001 0.00119 -0.00059 0.00060 2.02864 D12 3.12194 -0.00016 -0.00675 0.00022 -0.00656 3.11538 D13 -0.02399 -0.00008 -0.00093 -0.00101 -0.00194 -0.02594 D14 0.98433 0.00008 -0.00037 0.00038 0.00003 0.98436 D15 -2.16161 0.00016 0.00545 -0.00085 0.00465 -2.15696 D16 0.98433 0.00008 -0.00037 0.00038 0.00003 0.98436 D17 -2.16161 0.00016 0.00545 -0.00085 0.00465 -2.15696 D18 3.12194 -0.00016 -0.00675 0.00022 -0.00656 3.11538 D19 -0.02399 -0.00008 -0.00093 -0.00101 -0.00194 -0.02594 D20 -1.10920 -0.00007 -0.00463 0.00064 -0.00402 -1.11322 D21 2.02804 0.00001 0.00119 -0.00059 0.00060 2.02864 D22 0.00989 -0.00012 -0.00452 -0.00018 -0.00468 0.00521 D23 -3.13588 -0.00007 -0.00308 -0.00070 -0.00375 -3.13964 D24 -3.13622 -0.00003 0.00160 -0.00146 0.00012 -3.13610 D25 0.00119 0.00002 0.00305 -0.00198 0.00105 0.00224 D26 -3.13588 -0.00007 -0.00308 -0.00070 -0.00375 -3.13964 D27 0.00989 -0.00012 -0.00452 -0.00018 -0.00468 0.00521 D28 0.00119 0.00002 0.00305 -0.00198 0.00105 0.00224 D29 -3.13622 -0.00003 0.00160 -0.00146 0.00012 -3.13610 Item Value Threshold Converged? Maximum Force 0.001088 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.026900 0.001800 NO RMS Displacement 0.007648 0.001200 NO Predicted change in Energy=-1.343380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677973 0.635164 0.203011 2 1 0 -1.253663 0.571623 1.122781 3 1 0 -0.177356 1.597658 0.198546 4 6 0 0.379194 -0.500434 0.206465 5 1 0 -0.121415 -1.462911 0.214279 6 1 0 0.959107 -0.427377 1.122869 7 6 0 1.307619 -0.411948 -0.978925 8 1 0 1.832426 0.522328 -1.084867 9 6 0 -1.611838 0.534418 -0.977115 10 1 0 -2.137105 -0.400893 -1.070952 11 6 0 -1.812450 1.486492 -1.862760 12 1 0 -2.491698 1.361376 -2.684282 13 1 0 -1.303295 2.431005 -1.805360 14 6 0 1.504177 -1.373155 -1.855567 15 1 0 0.995314 -2.317010 -1.786039 16 1 0 2.179636 -1.256577 -2.681458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086937 0.000000 3 H 1.084912 1.750827 0.000000 4 C 1.551514 2.157583 2.170669 0.000000 5 H 2.170669 2.499338 3.061121 1.084912 0.000000 6 H 2.157583 2.427829 2.499338 1.086937 1.750827 7 C 2.536925 3.456116 2.762265 1.508294 2.137848 8 H 2.823732 3.794744 2.615857 2.196693 3.073508 9 C 1.508294 2.130548 2.137848 2.536925 2.762265 10 H 2.196693 2.557092 3.073508 2.823732 2.615857 11 C 2.505834 3.172173 2.633414 3.610106 3.984051 12 H 3.486178 4.080461 3.704416 4.479372 4.690042 13 H 2.765796 3.468973 2.444963 3.933388 4.542947 14 C 3.610106 4.500933 3.984051 2.505834 2.633414 15 H 3.933388 4.675824 4.542947 2.765796 2.444963 16 H 4.479372 5.440780 4.690042 3.486178 3.704416 6 7 8 9 10 6 H 0.000000 7 C 2.130548 0.000000 8 H 2.557092 1.076809 0.000000 9 C 3.456116 3.069013 3.445970 0.000000 10 H 3.794744 3.445970 4.075501 1.076809 0.000000 11 C 4.500933 3.757668 3.849656 1.315696 2.072337 12 H 5.440780 4.526337 4.686168 2.091036 2.415400 13 H 4.675824 3.947435 3.740976 2.092422 3.042078 14 C 3.172173 1.315696 2.072337 3.757668 3.849656 15 H 3.468973 2.092422 3.042078 3.947435 3.740976 16 H 4.080461 2.091036 2.415400 4.526337 4.686168 11 12 13 14 15 11 C 0.000000 12 H 1.073280 0.000000 13 H 1.074542 1.824531 0.000000 14 C 4.379229 4.912376 4.728218 0.000000 15 H 4.728218 5.147486 5.275189 1.074542 0.000000 16 H 4.912376 5.354908 5.147486 1.073280 1.824531 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257860 -0.731647 -1.075273 2 1 0 -0.070653 -1.211857 -1.993375 3 1 0 1.342767 -0.734570 -1.076948 4 6 0 -0.257860 0.731647 -1.075273 5 1 0 -1.342767 0.734570 -1.076948 6 1 0 0.070653 1.211857 -1.993375 7 6 0 0.257860 1.512686 0.107503 8 1 0 1.329562 1.544245 0.207395 9 6 0 -0.257860 -1.512686 0.107503 10 1 0 -1.329562 -1.544245 0.207395 11 6 0 0.497555 -2.132334 0.988661 12 1 0 0.076312 -2.676366 1.812381 13 1 0 1.570142 -2.119330 0.925196 14 6 0 -0.497555 2.132334 0.988661 15 1 0 -1.570142 2.119330 0.925196 16 1 0 -0.076312 2.676366 1.812381 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7294877 2.1919968 1.7865565 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7616697663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.22D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\1_react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000531 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691665842 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000051320 -0.000273368 0.000046505 2 1 0.000041211 -0.000089133 0.000027119 3 1 0.000066474 -0.000028792 -0.000019908 4 6 -0.000051112 0.000273836 0.000043904 5 1 -0.000066566 0.000028586 -0.000019900 6 1 -0.000041088 0.000089411 0.000026383 7 6 -0.000095150 -0.000169245 -0.000103094 8 1 -0.000007308 0.000010154 0.000054116 9 6 0.000094671 0.000168165 -0.000105279 10 1 0.000007557 -0.000009593 0.000054184 11 6 -0.000057717 -0.000106026 0.000011444 12 1 -0.000003620 0.000026748 -0.000012853 13 1 -0.000003723 0.000029564 -0.000000198 14 6 0.000057767 0.000106138 0.000010079 15 1 0.000003723 -0.000029564 0.000000091 16 1 0.000003562 -0.000026880 -0.000012592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273836 RMS 0.000082524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340391 RMS 0.000062911 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -1.42D-05 DEPred=-1.34D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 3.3136D+00 7.8223D-02 Trust test= 1.06D+00 RLast= 2.61D-02 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00119 0.00494 0.00651 0.01719 0.02007 Eigenvalues --- 0.03198 0.03198 0.03284 0.04125 0.04496 Eigenvalues --- 0.05049 0.05417 0.05457 0.09220 0.10175 Eigenvalues --- 0.12756 0.13554 0.15945 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16709 0.21961 0.22000 Eigenvalues --- 0.23917 0.24490 0.30526 0.31485 0.34950 Eigenvalues --- 0.35176 0.35561 0.35792 0.36354 0.36426 Eigenvalues --- 0.36656 0.36747 0.36806 0.37155 0.38511 Eigenvalues --- 0.62902 0.62903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.16799276D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76668 0.34014 -0.03406 -0.13886 0.06611 Iteration 1 RMS(Cart)= 0.00763860 RMS(Int)= 0.00002484 Iteration 2 RMS(Cart)= 0.00003123 RMS(Int)= 0.00001000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001000 ClnCor: largest displacement from symmetrization is 1.18D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05401 0.00001 0.00048 -0.00039 0.00009 2.05411 R2 2.05019 0.00001 -0.00009 0.00014 0.00005 2.05024 R3 2.93194 -0.00034 -0.00123 -0.00017 -0.00139 2.93054 R4 2.85026 0.00001 -0.00008 0.00009 0.00001 2.85027 R5 2.05019 0.00001 -0.00009 0.00014 0.00005 2.05024 R6 2.05401 0.00001 0.00048 -0.00039 0.00009 2.05411 R7 2.85026 0.00001 -0.00008 0.00009 0.00001 2.85027 R8 2.03487 0.00000 -0.00006 0.00004 -0.00001 2.03486 R9 2.48630 -0.00002 0.00017 -0.00020 -0.00003 2.48628 R10 2.03487 0.00000 -0.00006 0.00004 -0.00001 2.03486 R11 2.48630 -0.00002 0.00017 -0.00020 -0.00003 2.48628 R12 2.02821 0.00001 0.00011 -0.00009 0.00002 2.02822 R13 2.03059 0.00002 -0.00009 0.00014 0.00005 2.03064 R14 2.03059 0.00002 -0.00009 0.00014 0.00005 2.03064 R15 2.02821 0.00001 0.00011 -0.00009 0.00002 2.02822 A1 1.87522 0.00006 -0.00036 0.00063 0.00027 1.87549 A2 1.89253 -0.00011 -0.00010 -0.00055 -0.00066 1.89188 A3 1.90737 0.00002 -0.00014 0.00031 0.00016 1.90753 A4 1.91234 -0.00007 -0.00004 -0.00027 -0.00029 1.91205 A5 1.91956 -0.00002 -0.00012 -0.00001 -0.00010 1.91946 A6 1.95490 0.00011 0.00066 -0.00008 0.00059 1.95550 A7 1.91234 -0.00007 -0.00004 -0.00027 -0.00029 1.91205 A8 1.89253 -0.00011 -0.00010 -0.00055 -0.00066 1.89188 A9 1.95490 0.00011 0.00066 -0.00008 0.00059 1.95550 A10 1.87522 0.00006 -0.00036 0.00063 0.00027 1.87549 A11 1.91956 -0.00002 -0.00012 -0.00001 -0.00010 1.91946 A12 1.90737 0.00002 -0.00014 0.00031 0.00016 1.90753 A13 2.01332 -0.00012 0.00006 -0.00038 -0.00031 2.01301 A14 2.18065 0.00013 0.00005 0.00024 0.00029 2.18095 A15 2.08921 -0.00001 -0.00013 0.00014 0.00002 2.08923 A16 2.01332 -0.00012 0.00006 -0.00038 -0.00031 2.01301 A17 2.18065 0.00013 0.00005 0.00024 0.00029 2.18095 A18 2.08921 -0.00001 -0.00013 0.00014 0.00002 2.08923 A19 2.12631 0.00003 0.00001 0.00008 0.00008 2.12640 A20 2.12687 0.00000 0.00004 -0.00001 0.00003 2.12690 A21 2.03000 -0.00003 -0.00004 -0.00007 -0.00011 2.02989 A22 2.12687 0.00000 0.00004 -0.00001 0.00003 2.12690 A23 2.12631 0.00003 0.00001 0.00008 0.00008 2.12640 A24 2.03000 -0.00003 -0.00004 -0.00007 -0.00011 2.02989 D1 1.09649 0.00000 -0.00520 -0.00102 -0.00621 1.09028 D2 -0.94534 0.00003 -0.00469 -0.00131 -0.00600 -0.95134 D3 -3.05156 0.00000 -0.00485 -0.00128 -0.00613 -3.05769 D4 3.13832 -0.00003 -0.00571 -0.00072 -0.00642 3.13190 D5 1.09649 0.00000 -0.00520 -0.00102 -0.00621 1.09028 D6 -1.00973 -0.00003 -0.00536 -0.00098 -0.00634 -1.01607 D7 -1.00973 -0.00003 -0.00536 -0.00098 -0.00634 -1.01607 D8 -3.05156 0.00000 -0.00485 -0.00128 -0.00613 -3.05769 D9 1.12542 -0.00002 -0.00501 -0.00124 -0.00627 1.11915 D10 -1.11322 0.00004 -0.00535 -0.00051 -0.00587 -1.11910 D11 2.02864 0.00002 -0.00557 -0.00126 -0.00682 2.02182 D12 3.11538 -0.00003 -0.00477 -0.00146 -0.00624 3.10914 D13 -0.02594 -0.00005 -0.00499 -0.00220 -0.00719 -0.03313 D14 0.98436 -0.00001 -0.00517 -0.00105 -0.00621 0.97815 D15 -2.15696 -0.00003 -0.00538 -0.00179 -0.00716 -2.16412 D16 0.98436 -0.00001 -0.00517 -0.00105 -0.00621 0.97815 D17 -2.15696 -0.00003 -0.00538 -0.00179 -0.00716 -2.16412 D18 3.11538 -0.00003 -0.00477 -0.00146 -0.00624 3.10914 D19 -0.02594 -0.00005 -0.00499 -0.00220 -0.00719 -0.03313 D20 -1.11322 0.00004 -0.00535 -0.00051 -0.00587 -1.11910 D21 2.02864 0.00002 -0.00557 -0.00126 -0.00682 2.02182 D22 0.00521 0.00000 0.00053 0.00030 0.00084 0.00604 D23 -3.13964 0.00002 0.00099 -0.00038 0.00062 -3.13902 D24 -3.13610 -0.00002 0.00032 -0.00047 -0.00015 -3.13625 D25 0.00224 -0.00001 0.00079 -0.00115 -0.00037 0.00187 D26 -3.13964 0.00002 0.00099 -0.00038 0.00062 -3.13902 D27 0.00521 0.00000 0.00053 0.00030 0.00084 0.00604 D28 0.00224 -0.00001 0.00079 -0.00115 -0.00037 0.00187 D29 -3.13610 -0.00002 0.00032 -0.00047 -0.00015 -3.13625 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.018242 0.001800 NO RMS Displacement 0.007632 0.001200 NO Predicted change in Energy=-1.326177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678333 0.634321 0.201895 2 1 0 -1.255602 0.567708 1.120514 3 1 0 -0.178460 1.597243 0.200710 4 6 0 0.379548 -0.499603 0.205339 5 1 0 -0.120302 -1.462474 0.216434 6 1 0 0.961036 -0.423486 1.120552 7 6 0 1.305593 -0.413389 -0.982084 8 1 0 1.824800 0.523249 -1.094495 9 6 0 -1.609827 0.535827 -0.980298 10 1 0 -2.129523 -0.401914 -1.080606 11 6 0 -1.815461 1.492489 -1.859803 12 1 0 -2.493178 1.368750 -2.682807 13 1 0 -1.311998 2.439658 -1.795809 14 6 0 1.507202 -1.379121 -1.852562 15 1 0 1.004062 -2.325564 -1.776440 16 1 0 2.181123 -1.263935 -2.679913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086986 0.000000 3 H 1.084939 1.751062 0.000000 4 C 1.550777 2.156482 2.169829 0.000000 5 H 2.169829 2.495577 3.060310 1.084939 0.000000 6 H 2.156482 2.428158 2.495577 1.086986 1.751062 7 C 2.536822 3.455892 2.764789 1.508298 2.137802 8 H 2.821106 3.794353 2.616117 2.196485 3.073280 9 C 1.508298 2.130704 2.137802 2.536822 2.764789 10 H 2.196485 2.559069 3.073280 2.821106 2.616117 11 C 2.506015 3.170323 2.633716 3.612659 3.989502 12 H 3.486338 4.079033 3.704700 4.481594 4.695952 13 H 2.766152 3.465879 2.445540 3.937662 4.549274 14 C 3.612659 4.501379 3.989502 2.506015 2.633716 15 H 3.937662 4.676478 4.549274 2.766152 2.445540 16 H 4.481594 5.441438 4.695952 3.486338 3.704700 6 7 8 9 10 6 H 0.000000 7 C 2.130704 0.000000 8 H 2.559069 1.076803 0.000000 9 C 3.455892 3.066054 3.436548 0.000000 10 H 3.794353 3.436548 4.061132 1.076803 0.000000 11 C 4.501379 3.760817 3.844037 1.315681 2.072329 12 H 5.441438 4.527597 4.677877 2.091078 2.415480 13 H 4.676478 3.956490 3.742188 2.092447 3.042104 14 C 3.170323 1.315681 2.072329 3.760817 3.844037 15 H 3.465879 2.092447 3.042104 3.956490 3.742188 16 H 4.079033 2.091078 2.415480 4.527597 4.677877 11 12 13 14 15 11 C 0.000000 12 H 1.073288 0.000000 13 H 1.074569 1.824499 0.000000 14 C 4.391616 4.923732 4.747019 0.000000 15 H 4.747019 5.167218 5.298288 1.074569 0.000000 16 H 4.923732 5.364711 5.167218 1.073288 1.824499 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256532 -0.731723 -1.074437 2 1 0 -0.075705 -1.211716 -1.991368 3 1 0 1.341451 -0.736127 -1.079393 4 6 0 -0.256532 0.731723 -1.074437 5 1 0 -1.341451 0.736127 -1.079393 6 1 0 0.075705 1.211716 -1.991368 7 6 0 0.256532 1.511411 0.110390 8 1 0 1.327780 1.536293 0.216751 9 6 0 -0.256532 -1.511411 0.110390 10 1 0 -1.327780 -1.536293 0.216751 11 6 0 0.500223 -2.138071 0.985395 12 1 0 0.080605 -2.681144 1.810586 13 1 0 1.572489 -2.131958 0.915336 14 6 0 -0.500223 2.138071 0.985395 15 1 0 -1.572489 2.131958 0.915336 16 1 0 -0.080605 2.681144 1.810586 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7473461 2.1858849 1.7836637 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7372823134 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\1_react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691666953 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000024123 -0.000020750 0.000032011 2 1 0.000014065 -0.000009982 -0.000010868 3 1 0.000004645 0.000000674 -0.000000358 4 6 0.000024270 0.000021080 0.000031683 5 1 -0.000004647 -0.000000677 -0.000000330 6 1 -0.000014115 0.000009869 -0.000010906 7 6 -0.000009331 -0.000076971 -0.000033257 8 1 0.000002413 0.000012786 0.000024799 9 6 0.000009176 0.000076622 -0.000034096 10 1 -0.000002298 -0.000012528 0.000024941 11 6 0.000005703 -0.000064447 -0.000021770 12 1 -0.000005668 0.000015383 0.000003634 13 1 -0.000009363 0.000018854 0.000006506 14 6 -0.000005804 0.000064218 -0.000022411 15 1 0.000009394 -0.000018785 0.000006658 16 1 0.000005685 -0.000015344 0.000003767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076971 RMS 0.000025661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055308 RMS 0.000015481 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -1.11D-06 DEPred=-1.33D-06 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 3.3136D+00 8.8939D-02 Trust test= 8.38D-01 RLast= 2.96D-02 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00154 0.00489 0.00651 0.01719 0.02012 Eigenvalues --- 0.03198 0.03198 0.03292 0.04122 0.04536 Eigenvalues --- 0.05051 0.05418 0.05455 0.09224 0.10083 Eigenvalues --- 0.12759 0.13632 0.15944 0.15971 0.16000 Eigenvalues --- 0.16000 0.16000 0.16468 0.21963 0.22000 Eigenvalues --- 0.23035 0.24644 0.30572 0.31485 0.34943 Eigenvalues --- 0.35176 0.35561 0.35747 0.36354 0.36455 Eigenvalues --- 0.36656 0.36683 0.36806 0.37059 0.38141 Eigenvalues --- 0.62870 0.62902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.57267032D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05730 -0.05836 -0.02814 0.02239 0.00682 Iteration 1 RMS(Cart)= 0.00147416 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 8.29D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05411 -0.00002 -0.00003 -0.00001 -0.00005 2.05406 R2 2.05024 0.00000 0.00001 0.00000 0.00001 2.05025 R3 2.93054 0.00001 0.00006 0.00003 0.00010 2.93064 R4 2.85027 0.00002 -0.00001 0.00002 0.00000 2.85027 R5 2.05024 0.00000 0.00001 0.00000 0.00001 2.05025 R6 2.05411 -0.00002 -0.00003 -0.00001 -0.00005 2.05406 R7 2.85027 0.00002 -0.00001 0.00002 0.00000 2.85027 R8 2.03486 0.00001 0.00002 0.00002 0.00004 2.03490 R9 2.48628 -0.00001 -0.00003 0.00000 -0.00003 2.48625 R10 2.03486 0.00001 0.00002 0.00002 0.00004 2.03490 R11 2.48628 -0.00001 -0.00003 0.00000 -0.00003 2.48625 R12 2.02822 0.00000 -0.00001 0.00001 0.00000 2.02822 R13 2.03064 0.00001 0.00001 0.00002 0.00003 2.03067 R14 2.03064 0.00001 0.00001 0.00002 0.00003 2.03067 R15 2.02822 0.00000 -0.00001 0.00001 0.00000 2.02822 A1 1.87549 0.00001 0.00008 -0.00002 0.00006 1.87555 A2 1.89188 -0.00001 -0.00009 0.00000 -0.00009 1.89179 A3 1.90753 0.00000 0.00002 -0.00005 -0.00004 1.90749 A4 1.91205 -0.00001 -0.00012 0.00008 -0.00004 1.91201 A5 1.91946 0.00000 0.00002 0.00006 0.00008 1.91954 A6 1.95550 0.00001 0.00009 -0.00007 0.00002 1.95552 A7 1.91205 -0.00001 -0.00012 0.00008 -0.00004 1.91201 A8 1.89188 -0.00001 -0.00009 0.00000 -0.00009 1.89179 A9 1.95550 0.00001 0.00009 -0.00007 0.00002 1.95552 A10 1.87549 0.00001 0.00008 -0.00002 0.00006 1.87555 A11 1.91946 0.00000 0.00002 0.00006 0.00008 1.91954 A12 1.90753 0.00000 0.00002 -0.00005 -0.00004 1.90749 A13 2.01301 -0.00005 -0.00013 -0.00014 -0.00027 2.01274 A14 2.18095 0.00006 0.00015 0.00010 0.00025 2.18120 A15 2.08923 0.00000 -0.00002 0.00004 0.00002 2.08925 A16 2.01301 -0.00005 -0.00013 -0.00014 -0.00027 2.01274 A17 2.18095 0.00006 0.00015 0.00010 0.00025 2.18120 A18 2.08923 0.00000 -0.00002 0.00004 0.00002 2.08925 A19 2.12640 0.00001 0.00003 0.00005 0.00007 2.12647 A20 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A21 2.02989 -0.00001 -0.00003 -0.00005 -0.00007 2.02981 A22 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A23 2.12640 0.00001 0.00003 0.00005 0.00007 2.12647 A24 2.02989 -0.00001 -0.00003 -0.00005 -0.00007 2.02981 D1 1.09028 0.00000 0.00100 -0.00012 0.00088 1.09116 D2 -0.95134 0.00000 0.00103 -0.00014 0.00088 -0.95046 D3 -3.05769 0.00000 0.00101 -0.00004 0.00097 -3.05672 D4 3.13190 0.00000 0.00098 -0.00010 0.00088 3.13278 D5 1.09028 0.00000 0.00100 -0.00012 0.00088 1.09116 D6 -1.01607 0.00000 0.00099 -0.00002 0.00097 -1.01510 D7 -1.01607 0.00000 0.00099 -0.00002 0.00097 -1.01510 D8 -3.05769 0.00000 0.00101 -0.00004 0.00097 -3.05672 D9 1.11915 0.00000 0.00099 0.00006 0.00106 1.12021 D10 -1.11910 0.00001 0.00174 -0.00020 0.00154 -1.11755 D11 2.02182 0.00000 0.00172 -0.00013 0.00159 2.02341 D12 3.10914 0.00000 0.00162 -0.00018 0.00145 3.11059 D13 -0.03313 0.00000 0.00160 -0.00011 0.00149 -0.03163 D14 0.97815 0.00000 0.00170 -0.00027 0.00143 0.97958 D15 -2.16412 0.00000 0.00168 -0.00020 0.00147 -2.16264 D16 0.97815 0.00000 0.00170 -0.00027 0.00143 0.97958 D17 -2.16412 0.00000 0.00168 -0.00020 0.00147 -2.16264 D18 3.10914 0.00000 0.00162 -0.00018 0.00145 3.11059 D19 -0.03313 0.00000 0.00160 -0.00011 0.00149 -0.03163 D20 -1.11910 0.00001 0.00174 -0.00020 0.00154 -1.11755 D21 2.02182 0.00000 0.00172 -0.00013 0.00159 2.02341 D22 0.00604 -0.00001 -0.00006 -0.00031 -0.00037 0.00567 D23 -3.13902 0.00001 -0.00001 0.00013 0.00012 -3.13890 D24 -3.13625 -0.00002 -0.00009 -0.00024 -0.00032 -3.13658 D25 0.00187 0.00001 -0.00003 0.00020 0.00016 0.00203 D26 -3.13902 0.00001 -0.00001 0.00013 0.00012 -3.13890 D27 0.00604 -0.00001 -0.00006 -0.00031 -0.00037 0.00567 D28 0.00187 0.00001 -0.00003 0.00020 0.00016 0.00203 D29 -3.13625 -0.00002 -0.00009 -0.00024 -0.00032 -3.13658 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004029 0.001800 NO RMS Displacement 0.001474 0.001200 NO Predicted change in Energy=-5.547648D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678227 0.634455 0.202075 2 1 0 -1.255151 0.568172 1.120904 3 1 0 -0.178104 1.597252 0.200439 4 6 0 0.379444 -0.499735 0.205521 5 1 0 -0.120658 -1.462485 0.216165 6 1 0 0.960586 -0.423946 1.120950 7 6 0 1.305985 -0.413322 -0.981501 8 1 0 1.826372 0.522869 -1.092367 9 6 0 -1.610217 0.535765 -0.979713 10 1 0 -2.131086 -0.401512 -1.078474 11 6 0 -1.815001 1.491401 -1.860507 12 1 0 -2.493255 1.367432 -2.683033 13 1 0 -1.310578 2.438170 -1.797884 14 6 0 1.506738 -1.378041 -1.853275 15 1 0 1.002631 -2.324098 -1.778523 16 1 0 2.181199 -1.262619 -2.680153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086960 0.000000 3 H 1.084944 1.751082 0.000000 4 C 1.550828 2.156444 2.169847 0.000000 5 H 2.169847 2.495836 3.060316 1.084944 0.000000 6 H 2.156444 2.427713 2.495836 1.086960 1.751082 7 C 2.536886 3.455844 2.764401 1.508300 2.137863 8 H 2.821533 3.794260 2.616022 2.196322 3.073241 9 C 1.508300 2.130661 2.137863 2.536886 2.764401 10 H 2.196322 2.558283 3.073241 2.821533 2.616022 11 C 2.506163 3.170898 2.634033 3.612296 3.988584 12 H 3.486464 4.079418 3.705017 4.481345 4.694996 13 H 2.766422 3.466885 2.446004 3.937142 4.548342 14 C 3.612296 4.501280 3.988584 2.506163 2.634033 15 H 3.937142 4.676482 4.548342 2.766422 2.446004 16 H 4.481345 5.441354 4.694996 3.486464 3.705017 6 7 8 9 10 6 H 0.000000 7 C 2.130661 0.000000 8 H 2.558283 1.076822 0.000000 9 C 3.455844 3.066758 3.438459 0.000000 10 H 3.794260 3.438459 4.064006 1.076822 0.000000 11 C 4.501280 3.760475 3.845477 1.315665 2.072343 12 H 5.441354 4.527750 4.680030 2.091106 2.415561 13 H 4.676482 3.955236 3.742538 2.092447 3.042134 14 C 3.170898 1.315665 2.072343 3.760475 3.845477 15 H 3.466885 2.092447 3.042134 3.955236 3.742538 16 H 4.079418 2.091106 2.415561 4.527750 4.680030 11 12 13 14 15 11 C 0.000000 12 H 1.073288 0.000000 13 H 1.074586 1.824471 0.000000 14 C 4.389499 4.921998 4.743818 0.000000 15 H 4.743818 5.163986 5.294385 1.074586 0.000000 16 H 4.921998 5.363553 5.163986 1.073288 1.824471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256722 -0.731683 -1.074606 2 1 0 -0.075048 -1.211534 -1.991750 3 1 0 1.341649 -0.735773 -1.079110 4 6 0 -0.256722 0.731683 -1.074606 5 1 0 -1.341649 0.735773 -1.079110 6 1 0 0.075048 1.211534 -1.991750 7 6 0 0.256722 1.511736 0.109818 8 1 0 1.328111 1.537907 0.214633 9 6 0 -0.256722 -1.511736 0.109818 10 1 0 -1.328111 -1.537907 0.214633 11 6 0 0.499547 -2.137143 0.986116 12 1 0 0.079490 -2.680598 1.810831 13 1 0 1.571912 -2.129958 0.917427 14 6 0 -0.499547 2.137143 0.986116 15 1 0 -1.571912 2.129958 0.917427 16 1 0 -0.079490 2.680598 1.810831 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7438369 2.1868410 1.7840177 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7385902836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\1_react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000031 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691667019 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000001481 0.000000283 0.000004191 2 1 0.000003347 -0.000002692 0.000000964 3 1 0.000000632 -0.000000466 0.000000510 4 6 0.000001500 -0.000000240 0.000004187 5 1 -0.000000629 0.000000471 0.000000508 6 1 -0.000003342 0.000002702 0.000000951 7 6 -0.000008602 -0.000013371 -0.000018567 8 1 0.000001303 0.000002583 0.000006302 9 6 0.000008517 0.000013177 -0.000018744 10 1 -0.000001274 -0.000002518 0.000006334 11 6 -0.000006641 -0.000009624 0.000005916 12 1 0.000002320 0.000000734 0.000000568 13 1 0.000000175 0.000002189 0.000000243 14 6 0.000006668 0.000009685 0.000005785 15 1 -0.000000173 -0.000002186 0.000000267 16 1 -0.000002318 -0.000000728 0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018744 RMS 0.000006016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009806 RMS 0.000003178 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -6.59D-08 DEPred=-5.55D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 5.99D-03 DXMaxT set to 1.97D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00157 0.00493 0.00651 0.01719 0.02022 Eigenvalues --- 0.03198 0.03198 0.03294 0.04122 0.04481 Eigenvalues --- 0.05060 0.05401 0.05419 0.09223 0.09967 Eigenvalues --- 0.12759 0.13635 0.15417 0.15951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16045 0.21143 0.21963 Eigenvalues --- 0.22000 0.25015 0.30621 0.31485 0.34894 Eigenvalues --- 0.35176 0.35504 0.35561 0.36253 0.36354 Eigenvalues --- 0.36516 0.36656 0.36806 0.36860 0.38109 Eigenvalues --- 0.62727 0.62902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.71013632D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12309 -0.07235 -0.05060 0.00386 -0.00401 Iteration 1 RMS(Cart)= 0.00036363 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 5.87D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R2 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R3 2.93064 0.00000 -0.00006 0.00004 -0.00002 2.93062 R4 2.85027 0.00000 0.00000 0.00000 0.00001 2.85028 R5 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R6 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R7 2.85027 0.00000 0.00000 0.00000 0.00001 2.85028 R8 2.03490 0.00000 0.00000 0.00000 0.00001 2.03491 R9 2.48625 -0.00001 0.00000 -0.00002 -0.00002 2.48623 R10 2.03490 0.00000 0.00000 0.00000 0.00001 2.03491 R11 2.48625 -0.00001 0.00000 -0.00002 -0.00002 2.48623 R12 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02821 R13 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 R14 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 R15 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02821 A1 1.87555 0.00000 0.00002 -0.00001 0.00000 1.87555 A2 1.89179 0.00000 -0.00003 0.00001 -0.00003 1.89176 A3 1.90749 0.00000 0.00001 0.00000 0.00001 1.90750 A4 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91202 A5 1.91954 0.00000 0.00000 0.00000 0.00001 1.91955 A6 1.95552 0.00000 0.00001 -0.00001 0.00000 1.95552 A7 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91202 A8 1.89179 0.00000 -0.00003 0.00001 -0.00003 1.89176 A9 1.95552 0.00000 0.00001 -0.00001 0.00000 1.95552 A10 1.87555 0.00000 0.00002 -0.00001 0.00000 1.87555 A11 1.91954 0.00000 0.00000 0.00000 0.00001 1.91955 A12 1.90749 0.00000 0.00001 0.00000 0.00001 1.90750 A13 2.01274 -0.00001 -0.00004 -0.00002 -0.00006 2.01268 A14 2.18120 0.00001 0.00003 0.00002 0.00004 2.18124 A15 2.08925 0.00000 0.00001 0.00001 0.00002 2.08926 A16 2.01274 -0.00001 -0.00004 -0.00002 -0.00006 2.01268 A17 2.18120 0.00001 0.00003 0.00002 0.00004 2.18124 A18 2.08925 0.00000 0.00001 0.00001 0.00002 2.08926 A19 2.12647 0.00000 0.00001 0.00000 0.00001 2.12648 A20 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A21 2.02981 0.00000 -0.00001 0.00000 -0.00001 2.02980 A22 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A23 2.12647 0.00000 0.00001 0.00000 0.00001 2.12648 A24 2.02981 0.00000 -0.00001 0.00000 -0.00001 2.02980 D1 1.09116 0.00000 -0.00024 -0.00003 -0.00027 1.09089 D2 -0.95046 0.00000 -0.00023 -0.00003 -0.00027 -0.95072 D3 -3.05672 0.00000 -0.00023 -0.00002 -0.00026 -3.05697 D4 3.13278 0.00000 -0.00024 -0.00004 -0.00028 3.13251 D5 1.09116 0.00000 -0.00024 -0.00003 -0.00027 1.09089 D6 -1.01510 0.00000 -0.00024 -0.00003 -0.00026 -1.01536 D7 -1.01510 0.00000 -0.00024 -0.00003 -0.00026 -1.01536 D8 -3.05672 0.00000 -0.00023 -0.00002 -0.00026 -3.05697 D9 1.12021 0.00000 -0.00023 -0.00002 -0.00025 1.11996 D10 -1.11755 0.00000 -0.00028 0.00001 -0.00027 -1.11782 D11 2.02341 0.00000 -0.00031 -0.00009 -0.00040 2.02301 D12 3.11059 0.00000 -0.00031 0.00003 -0.00028 3.11031 D13 -0.03163 0.00000 -0.00034 -0.00007 -0.00041 -0.03205 D14 0.97958 0.00000 -0.00031 0.00001 -0.00030 0.97928 D15 -2.16264 0.00000 -0.00034 -0.00009 -0.00043 -2.16307 D16 0.97958 0.00000 -0.00031 0.00001 -0.00030 0.97928 D17 -2.16264 0.00000 -0.00034 -0.00009 -0.00043 -2.16307 D18 3.11059 0.00000 -0.00031 0.00003 -0.00028 3.11031 D19 -0.03163 0.00000 -0.00034 -0.00007 -0.00041 -0.03205 D20 -1.11755 0.00000 -0.00028 0.00001 -0.00027 -1.11782 D21 2.02341 0.00000 -0.00031 -0.00009 -0.00040 2.02301 D22 0.00567 0.00000 0.00000 0.00007 0.00007 0.00574 D23 -3.13890 0.00000 0.00003 0.00002 0.00004 -3.13886 D24 -3.13658 0.00000 -0.00003 -0.00003 -0.00007 -3.13664 D25 0.00203 0.00000 0.00000 -0.00009 -0.00009 0.00194 D26 -3.13890 0.00000 0.00003 0.00002 0.00004 -3.13886 D27 0.00567 0.00000 0.00000 0.00007 0.00007 0.00574 D28 0.00203 0.00000 0.00000 -0.00009 -0.00009 0.00194 D29 -3.13658 0.00000 -0.00003 -0.00003 -0.00007 -3.13664 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000913 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-3.998516D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5508 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5083 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0849 -DE/DX = 0.0 ! ! R6 R(4,6) 1.087 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5083 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3157 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.461 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3917 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.2914 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.55 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.9816 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.0431 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.55 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.3917 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.0431 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.461 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.9816 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.2914 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.3217 -DE/DX = 0.0 ! ! A14 A(4,7,14) 124.9733 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.705 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.3217 -DE/DX = 0.0 ! ! A17 A(1,9,11) 124.9733 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.705 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8379 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8622 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2997 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8622 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8379 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2997 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 62.519 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -54.4572 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -175.137 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 179.4952 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 62.519 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.1608 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -58.1608 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -175.137 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 64.1832 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -64.0311 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 115.9328 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 178.2237 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -1.8125 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 56.1257 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -123.9104 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 56.1257 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -123.9104 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 178.2237 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) -1.8125 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -64.0311 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 115.9328 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) 0.325 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) -179.846 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -179.7126 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 0.1164 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -179.846 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) 0.325 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.1164 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -179.7126 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678227 0.634455 0.202075 2 1 0 -1.255151 0.568172 1.120904 3 1 0 -0.178104 1.597252 0.200439 4 6 0 0.379444 -0.499735 0.205521 5 1 0 -0.120658 -1.462485 0.216165 6 1 0 0.960586 -0.423946 1.120950 7 6 0 1.305985 -0.413322 -0.981501 8 1 0 1.826372 0.522869 -1.092367 9 6 0 -1.610217 0.535765 -0.979713 10 1 0 -2.131086 -0.401512 -1.078474 11 6 0 -1.815001 1.491401 -1.860507 12 1 0 -2.493255 1.367432 -2.683033 13 1 0 -1.310578 2.438170 -1.797884 14 6 0 1.506738 -1.378041 -1.853275 15 1 0 1.002631 -2.324098 -1.778523 16 1 0 2.181199 -1.262619 -2.680153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086960 0.000000 3 H 1.084944 1.751082 0.000000 4 C 1.550828 2.156444 2.169847 0.000000 5 H 2.169847 2.495836 3.060316 1.084944 0.000000 6 H 2.156444 2.427713 2.495836 1.086960 1.751082 7 C 2.536886 3.455844 2.764401 1.508300 2.137863 8 H 2.821533 3.794260 2.616022 2.196322 3.073241 9 C 1.508300 2.130661 2.137863 2.536886 2.764401 10 H 2.196322 2.558283 3.073241 2.821533 2.616022 11 C 2.506163 3.170898 2.634033 3.612296 3.988584 12 H 3.486464 4.079418 3.705017 4.481345 4.694996 13 H 2.766422 3.466885 2.446004 3.937142 4.548342 14 C 3.612296 4.501280 3.988584 2.506163 2.634033 15 H 3.937142 4.676482 4.548342 2.766422 2.446004 16 H 4.481345 5.441354 4.694996 3.486464 3.705017 6 7 8 9 10 6 H 0.000000 7 C 2.130661 0.000000 8 H 2.558283 1.076822 0.000000 9 C 3.455844 3.066758 3.438459 0.000000 10 H 3.794260 3.438459 4.064006 1.076822 0.000000 11 C 4.501280 3.760475 3.845477 1.315665 2.072343 12 H 5.441354 4.527750 4.680030 2.091106 2.415561 13 H 4.676482 3.955236 3.742538 2.092447 3.042134 14 C 3.170898 1.315665 2.072343 3.760475 3.845477 15 H 3.466885 2.092447 3.042134 3.955236 3.742538 16 H 4.079418 2.091106 2.415561 4.527750 4.680030 11 12 13 14 15 11 C 0.000000 12 H 1.073288 0.000000 13 H 1.074586 1.824471 0.000000 14 C 4.389499 4.921998 4.743818 0.000000 15 H 4.743818 5.163986 5.294385 1.074586 0.000000 16 H 4.921998 5.363553 5.163986 1.073288 1.824471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256722 -0.731683 -1.074606 2 1 0 -0.075048 -1.211534 -1.991750 3 1 0 1.341649 -0.735773 -1.079110 4 6 0 -0.256722 0.731683 -1.074606 5 1 0 -1.341649 0.735773 -1.079110 6 1 0 0.075048 1.211534 -1.991750 7 6 0 0.256722 1.511736 0.109818 8 1 0 1.328111 1.537907 0.214633 9 6 0 -0.256722 -1.511736 0.109818 10 1 0 -1.328111 -1.537907 0.214633 11 6 0 0.499547 -2.137143 0.986116 12 1 0 0.079490 -2.680598 1.810831 13 1 0 1.571912 -2.129958 0.917427 14 6 0 -0.499547 2.137143 0.986116 15 1 0 -1.571912 2.129958 0.917427 16 1 0 -0.079490 2.680598 1.810831 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7438369 2.1868410 1.7840177 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04818 -0.97731 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59896 -0.55354 -0.52381 -0.50000 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35781 Alpha virt. eigenvalues -- 0.19006 0.19673 0.28444 0.28765 0.30651 Alpha virt. eigenvalues -- 0.32444 0.33118 0.35712 0.36480 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38903 0.44017 0.50065 0.52804 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84680 0.90492 0.93239 Alpha virt. eigenvalues -- 0.94761 0.94781 1.01702 1.02384 1.05186 Alpha virt. eigenvalues -- 1.08799 1.09197 1.12178 1.12276 1.14995 Alpha virt. eigenvalues -- 1.19763 1.23007 1.27927 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35056 1.37257 1.40327 1.40427 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48702 1.62139 1.62821 1.65841 Alpha virt. eigenvalues -- 1.72962 1.76964 1.97843 2.18685 2.25566 Alpha virt. eigenvalues -- 2.49049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458625 0.387699 0.391222 0.248411 -0.041199 -0.045021 2 H 0.387699 0.503820 -0.023225 -0.045021 -0.001293 -0.001409 3 H 0.391222 -0.023225 0.501008 -0.041199 0.002908 -0.001293 4 C 0.248411 -0.045021 -0.041199 5.458625 0.391222 0.387699 5 H -0.041199 -0.001293 0.002908 0.391222 0.501008 -0.023225 6 H -0.045021 -0.001409 -0.001293 0.387699 -0.023225 0.503820 7 C -0.090297 0.003922 -0.001259 0.267091 -0.050529 -0.048817 8 H -0.000403 -0.000024 0.001945 -0.041256 0.002267 -0.000155 9 C 0.267091 -0.048817 -0.050529 -0.090297 -0.001259 0.003922 10 H -0.041256 -0.000155 0.002267 -0.000403 0.001945 -0.000024 11 C -0.078355 0.000535 0.001954 0.000847 0.000081 -0.000049 12 H 0.002631 -0.000064 0.000056 -0.000071 0.000001 0.000001 13 H -0.001964 0.000080 0.002359 0.000001 0.000004 0.000000 14 C 0.000847 -0.000049 0.000081 -0.078355 0.001954 0.000535 15 H 0.000001 0.000000 0.000004 -0.001964 0.002359 0.000080 16 H -0.000071 0.000001 0.000001 0.002631 0.000056 -0.000064 7 8 9 10 11 12 1 C -0.090297 -0.000403 0.267091 -0.041256 -0.078355 0.002631 2 H 0.003922 -0.000024 -0.048817 -0.000155 0.000535 -0.000064 3 H -0.001259 0.001945 -0.050529 0.002267 0.001954 0.000056 4 C 0.267091 -0.041256 -0.090297 -0.000403 0.000847 -0.000071 5 H -0.050529 0.002267 -0.001259 0.001945 0.000081 0.000001 6 H -0.048817 -0.000155 0.003922 -0.000024 -0.000049 0.000001 7 C 5.266750 0.398152 0.001762 0.000186 0.000696 0.000006 8 H 0.398152 0.461019 0.000186 0.000019 0.000059 0.000001 9 C 0.001762 0.000186 5.266750 0.398152 0.549002 -0.051146 10 H 0.000186 0.000019 0.398152 0.461019 -0.040206 -0.002165 11 C 0.000696 0.000059 0.549002 -0.040206 5.187656 0.396372 12 H 0.000006 0.000001 -0.051146 -0.002165 0.396372 0.467191 13 H 0.000027 0.000028 -0.055067 0.002328 0.399978 -0.021817 14 C 0.549002 -0.040206 0.000696 0.000059 -0.000064 0.000004 15 H -0.055067 0.002328 0.000027 0.000028 0.000000 0.000000 16 H -0.051146 -0.002165 0.000006 0.000001 0.000004 0.000000 13 14 15 16 1 C -0.001964 0.000847 0.000001 -0.000071 2 H 0.000080 -0.000049 0.000000 0.000001 3 H 0.002359 0.000081 0.000004 0.000001 4 C 0.000001 -0.078355 -0.001964 0.002631 5 H 0.000004 0.001954 0.002359 0.000056 6 H 0.000000 0.000535 0.000080 -0.000064 7 C 0.000027 0.549002 -0.055067 -0.051146 8 H 0.000028 -0.040206 0.002328 -0.002165 9 C -0.055067 0.000696 0.000027 0.000006 10 H 0.002328 0.000059 0.000028 0.000001 11 C 0.399978 -0.000064 0.000000 0.000004 12 H -0.021817 0.000004 0.000000 0.000000 13 H 0.471999 0.000000 0.000000 0.000000 14 C 0.000000 5.187656 0.399978 0.396372 15 H 0.000000 0.399978 0.471999 -0.021817 16 H 0.000000 0.396372 -0.021817 0.467191 Mulliken charges: 1 1 C -0.457962 2 H 0.224001 3 H 0.213700 4 C -0.457962 5 H 0.213700 6 H 0.224001 7 C -0.190479 8 H 0.218205 9 C -0.190479 10 H 0.218205 11 C -0.418511 12 H 0.209001 13 H 0.202045 14 C -0.418511 15 H 0.202045 16 H 0.209001 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020261 4 C -0.020261 7 C 0.027726 9 C 0.027726 11 C -0.007465 14 C -0.007465 Electronic spatial extent (au): = 735.7869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3803 Tot= 0.3803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3017 YY= -41.8011 ZZ= -38.3903 XY= 0.1613 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5293 YY= -2.9700 ZZ= 0.4407 XY= 0.1613 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2378 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9296 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1547 XYZ= -0.7361 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9666 YYYY= -702.7689 ZZZZ= -250.3254 XXXY= 34.7199 XXXZ= 0.0000 YYYX= 41.0006 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1716 XXZZ= -62.3109 YYZZ= -134.0203 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5188 N-N= 2.187385902836D+02 E-N=-9.757282368644D+02 KE= 2.312792540159D+02 Symmetry A KE= 1.166988054481D+02 Symmetry B KE= 1.145804485678D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RHF|3-21G|C6H10|JD2613|09-Nov-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-0.6782271977,0.6344549566,0.2020752914|H,-1.255150 8979,0.5681722008,1.1209042473|H,-0.1781043026,1.5972516689,0.20043930 64|C,0.379443927,-0.4997347792,0.2055208149|H,-0.1206582502,-1.4624848 063,0.2161647673|H,0.9605863455,-0.423945681,1.1209499557|C,1.30598535 22,-0.4133216842,-0.9815012472|H,1.8263722024,0.5228686149,-1.09236671 54|C,-1.6102167893,0.5357651152,-0.9797128994|H,-2.131085772,-0.401511 6078,-1.0784739728|C,-1.8150006793,1.4914014728,-1.8605065452|H,-2.493 2548594,1.3674315997,-2.6830327277|H,-1.3105776188,2.438170499,-1.7978 83806|C,1.5067384089,-1.3780410092,-1.8532750541|H,1.0026313051,-2.324 0980673,-1.7785228563|H,2.1811990269,-1.2626194432,-2.6801531104||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=8.309e-009|RMSF=6.0 16e-006|Dipole=0.0003441,0.0007755,0.1496256|Quadrupole=-1.2280671,0.9 003611,0.327706,1.7495589,-0.0054893,-0.006992|PG=C02 [X(C6H10)]||@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 09 16:02:51 2015.