Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5456. 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 28-Jan-2015 ****************************************** %NoSave %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 1 Opt.chk %rwf=Gauche 1 Opt.rwf Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ Gauche 1 Opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4554 -0.23616 0.12708 H -2.3374 -0.8178 0.2964 C -1.09035 0.71649 1.01914 H -0.20836 1.29814 0.84981 H -1.68411 0.88701 1.89279 C -0.60082 -0.48157 -1.13033 H -0.2482 -1.4918 -1.13033 H -1.19459 -0.31106 -2.00398 C 0.60082 0.48157 -1.13033 H 1.19459 0.31106 -2.00398 H 0.2482 1.4918 -1.13033 C 1.4554 0.23616 0.12708 H 2.3374 0.8178 0.2964 C 1.09035 -0.71649 1.01914 H 0.20836 -1.29814 0.84981 H 1.68411 -0.88701 1.89279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -179.9998 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 0.0002 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -180.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -60.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 60.0 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 120.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -120.0 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 0.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -180.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 180.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 0.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 60.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -120.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -60.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 120.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0002 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9998 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455403 -0.236156 0.127077 2 1 0 -2.337398 -0.817804 0.296403 3 6 0 -1.090348 0.716490 1.019135 4 1 0 -0.208355 1.298140 0.849808 5 1 0 -1.684114 0.887005 1.892787 6 6 0 -0.600824 -0.481571 -1.130328 7 1 0 -0.248203 -1.491798 -1.130328 8 1 0 -1.194590 -0.311056 -2.003979 9 6 0 0.600824 0.481571 -1.130328 10 1 0 1.194590 0.311056 -2.003979 11 1 0 0.248203 1.491798 -1.130328 12 6 0 1.455403 0.236156 0.127077 13 1 0 2.337398 0.817804 0.296403 14 6 0 1.090348 -0.716490 1.019135 15 1 0 0.208355 -1.298140 0.849808 16 1 0 1.684114 -0.887005 1.892787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 3.052261 1.070000 0.000000 5 H 2.105120 2.425200 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 2.691159 3.490808 7 H 2.148263 2.618121 3.194673 3.421444 4.106064 8 H 2.148263 2.618121 3.194673 3.421442 4.106065 9 C 2.514809 3.515264 2.745076 2.289649 3.811107 10 H 3.444314 4.363601 3.811107 3.329668 4.878876 11 H 2.732978 3.749020 2.648209 2.041295 3.638522 12 C 2.948875 3.940157 2.739952 2.101961 3.660314 13 H 3.940157 4.952668 3.504575 2.649120 4.327330 14 C 2.739952 3.504575 2.609381 2.402922 3.321462 15 H 2.101961 2.649120 2.402922 2.629508 3.073126 16 H 3.660314 4.327330 3.321462 3.073126 3.806846 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.515264 3.749020 4.363601 2.272510 2.618121 14 C 2.745076 2.648209 3.811107 2.509019 3.194673 15 H 2.289649 2.041295 3.329668 2.691159 3.421442 16 H 3.811107 3.638522 4.878876 3.490808 4.106065 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.618121 1.070000 0.000000 14 C 3.194673 1.355200 2.105120 0.000000 15 H 3.421444 2.105120 3.052261 1.070000 0.000000 16 H 4.106064 2.105120 2.425200 1.070000 1.853294 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 -0.256667 1.451926 -0.127077 2 1 0 0.001826 2.476333 -0.296403 3 6 0 -1.035792 0.793318 -1.019135 4 1 0 -1.294286 -0.231088 -0.849808 5 1 0 -1.392458 1.297721 -1.892787 6 6 0 0.256667 0.725963 1.130328 7 1 0 1.326667 0.725963 1.130327 8 1 0 -0.100000 1.230366 2.003979 9 6 0 -0.256667 -0.725963 1.130328 10 1 0 0.100000 -1.230366 2.003979 11 1 0 -1.326667 -0.725963 1.130327 12 6 0 0.256667 -1.451926 -0.127077 13 1 0 -0.001826 -2.476333 -0.296403 14 6 0 1.035792 -0.793318 -1.019135 15 1 0 1.294286 0.231088 -0.849808 16 1 0 1.392458 -1.297721 -1.892787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7813435 3.6598653 2.7557255 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 233.8396860551 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= 5.07D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (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) = -231.641077987 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0013 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16572 -11.16559 -11.16429 -11.16406 -11.15112 Alpha occ. eigenvalues -- -11.15053 -1.11160 -1.01533 -0.96995 -0.87959 Alpha occ. eigenvalues -- -0.75693 -0.72677 -0.67217 -0.65386 -0.58663 Alpha occ. eigenvalues -- -0.57995 -0.53659 -0.53265 -0.49838 -0.47619 Alpha occ. eigenvalues -- -0.46112 -0.37790 -0.30494 Alpha virt. eigenvalues -- 0.17144 0.19711 0.28522 0.30782 0.32194 Alpha virt. eigenvalues -- 0.32660 0.35921 0.35991 0.37373 0.38629 Alpha virt. eigenvalues -- 0.39555 0.39786 0.42205 0.50666 0.50908 Alpha virt. eigenvalues -- 0.57118 0.62272 0.89637 0.94455 0.94847 Alpha virt. eigenvalues -- 0.96627 1.02586 1.03517 1.04345 1.04774 Alpha virt. eigenvalues -- 1.05003 1.08211 1.12342 1.13974 1.17252 Alpha virt. eigenvalues -- 1.22307 1.24163 1.32283 1.34790 1.35306 Alpha virt. eigenvalues -- 1.36541 1.38910 1.41556 1.43172 1.43223 Alpha virt. eigenvalues -- 1.46375 1.50456 1.55819 1.69876 1.74122 Alpha virt. eigenvalues -- 1.78661 1.96595 2.04763 2.15348 2.29904 Alpha virt. eigenvalues -- 2.75218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.379586 0.405019 0.538665 -0.054953 -0.049488 0.272260 2 H 0.405019 0.444419 -0.040285 0.001802 -0.001653 -0.031580 3 C 0.538665 -0.040285 5.301802 0.409791 0.394757 -0.081516 4 H -0.054953 0.001802 0.409791 0.449452 -0.017924 -0.001982 5 H -0.049488 -0.001653 0.394757 -0.017924 0.461246 0.002703 6 C 0.272260 -0.031580 -0.081516 -0.001982 0.002703 5.460075 7 H -0.049192 -0.000261 0.001727 0.000226 -0.000059 0.382723 8 H -0.041462 -0.000586 0.001646 -0.000048 -0.000056 0.393666 9 C -0.085597 0.002076 -0.017568 -0.008822 0.000090 0.260044 10 H 0.003396 -0.000021 0.000101 0.000397 0.000000 -0.039584 11 H -0.002179 -0.000018 0.001662 0.001597 -0.000048 -0.044366 12 C 0.006856 -0.000054 -0.030520 -0.020586 0.000455 -0.085597 13 H -0.000054 0.000000 0.000357 -0.000025 0.000003 0.002076 14 C -0.030520 0.000357 -0.071416 -0.009234 0.001430 -0.017568 15 H -0.020586 -0.000025 -0.009234 0.000957 0.000181 -0.008822 16 H 0.000455 0.000003 0.001430 0.000181 -0.000019 0.000090 7 8 9 10 11 12 1 C -0.049192 -0.041462 -0.085597 0.003396 -0.002179 0.006856 2 H -0.000261 -0.000586 0.002076 -0.000021 -0.000018 -0.000054 3 C 0.001727 0.001646 -0.017568 0.000101 0.001662 -0.030520 4 H 0.000226 -0.000048 -0.008822 0.000397 0.001597 -0.020586 5 H -0.000059 -0.000056 0.000090 0.000000 -0.000048 0.000455 6 C 0.382723 0.393666 0.260044 -0.039584 -0.044366 -0.085597 7 H 0.502367 -0.023502 -0.044366 -0.001270 0.003350 -0.002179 8 H -0.023502 0.478791 -0.039584 -0.002096 -0.001270 0.003396 9 C -0.044366 -0.039584 5.460075 0.393666 0.382723 0.272260 10 H -0.001270 -0.002096 0.393666 0.478791 -0.023502 -0.041462 11 H 0.003350 -0.001270 0.382723 -0.023502 0.502367 -0.049192 12 C -0.002179 0.003396 0.272260 -0.041462 -0.049192 5.379586 13 H -0.000018 -0.000021 -0.031580 -0.000586 -0.000261 0.405019 14 C 0.001662 0.000101 -0.081516 0.001646 0.001727 0.538665 15 H 0.001597 0.000397 -0.001982 -0.000048 0.000226 -0.054953 16 H -0.000048 0.000000 0.002703 -0.000056 -0.000059 -0.049488 13 14 15 16 1 C -0.000054 -0.030520 -0.020586 0.000455 2 H 0.000000 0.000357 -0.000025 0.000003 3 C 0.000357 -0.071416 -0.009234 0.001430 4 H -0.000025 -0.009234 0.000957 0.000181 5 H 0.000003 0.001430 0.000181 -0.000019 6 C 0.002076 -0.017568 -0.008822 0.000090 7 H -0.000018 0.001662 0.001597 -0.000048 8 H -0.000021 0.000101 0.000397 0.000000 9 C -0.031580 -0.081516 -0.001982 0.002703 10 H -0.000586 0.001646 -0.000048 -0.000056 11 H -0.000261 0.001727 0.000226 -0.000059 12 C 0.405019 0.538665 -0.054953 -0.049488 13 H 0.444419 -0.040285 0.001802 -0.001653 14 C -0.040285 5.301802 0.409791 0.394757 15 H 0.001802 0.409791 0.449452 -0.017924 16 H -0.001653 0.394757 -0.017924 0.461246 Mulliken charges: 1 1 C -0.272208 2 H 0.220807 3 C -0.401399 4 H 0.249172 5 H 0.208381 6 C -0.462624 7 H 0.227242 8 H 0.230628 9 C -0.462624 10 H 0.230628 11 H 0.227242 12 C -0.272208 13 H 0.220807 14 C -0.401399 15 H 0.249172 16 H 0.208381 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051401 3 C 0.056154 6 C -0.004753 9 C -0.004753 12 C -0.051401 14 C 0.056154 Electronic spatial extent (au): = 556.3910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1438 Tot= 0.1438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8455 YY= -37.8176 ZZ= -37.6962 XY= 2.2262 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0591 YY= 0.9688 ZZ= 1.0903 XY= 2.2262 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6056 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3776 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.9966 XYZ= 1.7596 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -172.1037 YYYY= -311.2096 ZZZZ= -261.0403 XXXY= 44.3918 XXXZ= 0.0000 YYYX= 42.2725 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.2718 XXZZ= -68.2982 YYZZ= -94.8125 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.2342 N-N= 2.338396860551D+02 E-N=-1.006108305856D+03 KE= 2.313504772117D+02 Symmetry A KE= 1.165716868968D+02 Symmetry B KE= 1.147787903149D+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 0.009348165 0.048891337 0.017254365 2 1 -0.001144876 -0.004282040 -0.001926028 3 6 -0.043749642 -0.021970321 -0.034266365 4 1 -0.016625416 0.003383740 0.011994260 5 1 0.000193538 0.003316368 0.003161910 6 6 -0.008579247 0.017044667 0.017826236 7 1 0.001502412 -0.010340429 -0.004587275 8 1 -0.006453934 -0.000859458 -0.009457103 9 6 0.008579247 -0.017044667 0.017826236 10 1 0.006453934 0.000859458 -0.009457103 11 1 -0.001502412 0.010340429 -0.004587275 12 6 -0.009348165 -0.048891337 0.017254365 13 1 0.001144876 0.004282040 -0.001926028 14 6 0.043749642 0.021970321 -0.034266365 15 1 0.016625416 -0.003383740 0.011994260 16 1 -0.000193538 -0.003316368 0.003161910 ------------------------------------------------------------------- Cartesian Forces: Max 0.048891337 RMS 0.017988923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119507774 RMS 0.035470761 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.17877233D-01 EMin= 2.36824150D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.31404327 RMS(Int)= 0.01556610 Iteration 2 RMS(Cart)= 0.03219093 RMS(Int)= 0.00100159 Iteration 3 RMS(Cart)= 0.00056167 RMS(Int)= 0.00097249 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00097249 ClnCor: largest displacement from symmetrization is 5.21D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00297 0.00000 0.00244 0.00244 2.02444 R2 2.56096 -0.03952 0.00000 -0.02529 -0.02529 2.53566 R3 2.91018 0.03043 0.00000 0.02931 0.02931 2.93949 R4 2.02201 -0.01376 0.00000 -0.01130 -0.01130 2.01071 R5 2.02201 0.00300 0.00000 0.00247 0.00247 2.02447 R6 2.02201 0.01026 0.00000 0.00842 0.00842 2.03043 R7 2.02201 0.01117 0.00000 0.00917 0.00917 2.03118 R8 2.91018 0.02911 0.00000 0.02804 0.02804 2.93822 R9 2.02201 0.01117 0.00000 0.00917 0.00917 2.03118 R10 2.02201 0.01026 0.00000 0.00842 0.00842 2.03043 R11 2.91018 0.03043 0.00000 0.02931 0.02931 2.93949 R12 2.02201 0.00297 0.00000 0.00244 0.00244 2.02444 R13 2.56096 -0.03952 0.00000 -0.02529 -0.02529 2.53566 R14 2.02201 -0.01376 0.00000 -0.01130 -0.01130 2.01071 R15 2.02201 0.00300 0.00000 0.00247 0.00247 2.02447 A1 2.09440 -0.03976 0.00000 -0.04337 -0.04349 2.05091 A2 2.09440 -0.04701 0.00000 -0.05266 -0.05277 2.04162 A3 2.09440 0.08677 0.00000 0.09603 0.09591 2.19031 A4 2.09440 0.01743 0.00000 0.02235 0.02233 2.11673 A5 2.09440 -0.00525 0.00000 -0.00674 -0.00675 2.08764 A6 2.09440 -0.01217 0.00000 -0.01561 -0.01562 2.07877 A7 1.91063 -0.00605 0.00000 0.00878 0.00814 1.91877 A8 1.91063 -0.06442 0.00000 -0.08329 -0.08273 1.82791 A9 1.91063 0.11951 0.00000 0.13547 0.13547 2.04611 A10 1.91063 0.01353 0.00000 0.00450 0.00314 1.91378 A11 1.91063 -0.04356 0.00000 -0.04614 -0.04872 1.86191 A12 1.91063 -0.01900 0.00000 -0.01932 -0.01727 1.89337 A13 1.91063 -0.01900 0.00000 -0.01932 -0.01727 1.89337 A14 1.91063 -0.04356 0.00000 -0.04614 -0.04872 1.86191 A15 1.91063 0.11951 0.00000 0.13547 0.13547 2.04611 A16 1.91063 0.01353 0.00000 0.00450 0.00314 1.91378 A17 1.91063 -0.06442 0.00000 -0.08329 -0.08273 1.82791 A18 1.91063 -0.00605 0.00000 0.00878 0.00814 1.91877 A19 2.09440 -0.04701 0.00000 -0.05266 -0.05277 2.04162 A20 2.09440 0.08677 0.00000 0.09603 0.09591 2.19031 A21 2.09440 -0.03976 0.00000 -0.04337 -0.04349 2.05091 A22 2.09440 0.01743 0.00000 0.02235 0.02233 2.11673 A23 2.09440 -0.00525 0.00000 -0.00674 -0.00675 2.08764 A24 2.09440 -0.01217 0.00000 -0.01561 -0.01562 2.07877 D1 -3.14159 0.01156 0.00000 0.02377 0.02381 -3.11777 D2 0.00000 0.00644 0.00000 0.01363 0.01367 0.01367 D3 0.00000 -0.00229 0.00000 -0.00541 -0.00546 -0.00545 D4 -3.14159 -0.00741 0.00000 -0.01556 -0.01560 3.12600 D5 -1.04720 0.02101 0.00000 0.03952 0.04048 -1.00672 D6 1.04720 -0.00558 0.00000 -0.00060 0.00081 1.04801 D7 3.14159 0.00488 0.00000 0.00769 0.00540 -3.13619 D8 2.09440 0.03486 0.00000 0.06870 0.06961 2.16400 D9 -2.09440 0.00827 0.00000 0.02859 0.02995 -2.06445 D10 0.00000 0.01873 0.00000 0.03688 0.03453 0.03453 D11 -3.14159 0.04163 0.00000 0.08031 0.07970 -3.06190 D12 -1.04720 0.01988 0.00000 0.04574 0.04573 -1.00146 D13 1.04720 0.05897 0.00000 0.11120 0.10996 1.15716 D14 1.04720 0.00253 0.00000 0.01485 0.01547 1.06267 D15 -3.14159 -0.01921 0.00000 -0.01972 -0.01849 3.12310 D16 -1.04720 0.01988 0.00000 0.04574 0.04573 -1.00146 D17 -1.04720 0.02428 0.00000 0.04943 0.04943 -0.99777 D18 1.04720 0.00253 0.00000 0.01485 0.01547 1.06267 D19 -3.14159 0.04163 0.00000 0.08031 0.07970 -3.06190 D20 3.14159 0.00488 0.00000 0.00769 0.00540 -3.13619 D21 0.00000 0.01873 0.00000 0.03688 0.03453 0.03453 D22 1.04720 -0.00558 0.00000 -0.00060 0.00081 1.04801 D23 -2.09440 0.00827 0.00000 0.02859 0.02995 -2.06445 D24 -1.04720 0.02101 0.00000 0.03952 0.04048 -1.00672 D25 2.09440 0.03486 0.00000 0.06870 0.06961 2.16400 D26 0.00000 -0.00229 0.00000 -0.00541 -0.00546 -0.00545 D27 -3.14159 -0.00741 0.00000 -0.01556 -0.01560 3.12600 D28 -3.14159 0.01156 0.00000 0.02377 0.02381 -3.11777 D29 0.00000 0.00644 0.00000 0.01363 0.01367 0.01367 Item Value Threshold Converged? Maximum Force 0.119508 0.000450 NO RMS Force 0.035471 0.000300 NO Maximum Displacement 1.079236 0.001800 NO RMS Displacement 0.321970 0.001200 NO Predicted change in Energy=-9.528498D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.665469 -0.126797 0.071977 2 1 0 -2.577436 -0.688914 0.070778 3 6 0 -1.495414 0.776364 1.049652 4 1 0 -0.622166 1.382522 1.096017 5 1 0 -2.255221 0.899263 1.794824 6 6 0 -0.664430 -0.403626 -1.085997 7 1 0 -0.393649 -1.443359 -1.095514 8 1 0 -1.208868 -0.163683 -1.981162 9 6 0 0.664430 0.403626 -1.085997 10 1 0 1.208868 0.163683 -1.981162 11 1 0 0.393649 1.443359 -1.095514 12 6 0 1.665469 0.126797 0.071977 13 1 0 2.577436 0.688914 0.070778 14 6 0 1.495414 -0.776364 1.049652 15 1 0 0.622166 -1.382522 1.096017 16 1 0 2.255221 -0.899263 1.794824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071289 0.000000 3 C 1.341815 2.067850 0.000000 4 H 2.101234 3.027382 1.064020 0.000000 5 H 2.090170 2.366107 1.071305 1.840852 0.000000 6 C 1.555512 2.253688 2.577577 2.820159 3.539388 7 H 2.171151 2.588117 3.277619 3.583383 4.160214 8 H 2.103622 2.521766 3.186162 3.493423 4.059899 9 C 2.655312 3.611297 3.060204 2.715650 4.131482 10 H 3.544231 4.390157 4.107840 3.782498 5.176781 11 H 2.840491 3.838511 2.935162 2.416276 3.958106 12 C 3.340578 4.320605 3.371790 2.803352 4.351634 13 H 4.320605 5.335833 4.189743 3.430694 5.135285 14 C 3.371790 4.189743 3.369868 3.024415 4.174957 15 H 2.803352 3.430694 3.024415 3.032134 3.738213 16 H 4.351634 5.135285 4.174957 3.738213 4.855799 6 7 8 9 10 6 C 0.000000 7 H 1.074457 0.000000 8 H 1.074852 1.756851 0.000000 9 C 1.554839 2.128608 2.152302 0.000000 10 H 2.152302 2.436189 2.439798 1.074852 0.000000 11 H 2.128608 2.992152 2.436189 1.074457 1.756851 12 C 2.655312 2.840491 3.544231 1.555512 2.103622 13 H 3.611297 3.838511 4.390157 2.253688 2.521766 14 C 3.060204 2.935162 4.107840 2.577577 3.186162 15 H 2.715650 2.416276 3.782498 2.820159 3.493423 16 H 4.131482 3.958106 5.176781 3.539388 4.059899 11 12 13 14 15 11 H 0.000000 12 C 2.171151 0.000000 13 H 2.588117 1.071289 0.000000 14 C 3.277619 1.341815 2.067850 0.000000 15 H 3.583383 2.101234 3.027382 1.064020 0.000000 16 H 4.160214 2.090170 2.366107 1.071305 1.840852 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 -0.246066 1.652064 -0.067684 2 1 0 0.099589 2.666057 -0.066486 3 6 0 -1.088945 1.285768 -1.045359 4 1 0 -1.486138 0.299753 -1.091725 5 1 0 -1.377440 1.999338 -1.790531 6 6 0 0.246066 0.737450 1.090290 7 1 0 1.319967 0.704224 1.099807 8 1 0 -0.108744 1.215042 1.985455 9 6 0 -0.246066 -0.737450 1.090290 10 1 0 0.108744 -1.215042 1.985455 11 1 0 -1.319967 -0.704224 1.099807 12 6 0 0.246066 -1.652064 -0.067684 13 1 0 -0.099589 -2.666057 -0.066486 14 6 0 1.088945 -1.285768 -1.045359 15 1 0 1.486138 -0.299753 -1.091725 16 1 0 1.377440 -1.999338 -1.790531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9859714 2.6886073 2.1518732 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 222.1530838291 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= 5.88D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 1 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998585 0.000000 0.000000 0.053178 Ang= 6.10 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.680399379 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0027 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 0.023090700 0.024362997 0.016651595 2 1 -0.000442294 -0.005492279 -0.004619215 3 6 -0.009452635 -0.025309230 -0.029927695 4 1 0.003571128 0.002813259 0.004639534 5 1 0.000787701 0.003370116 0.002205118 6 6 -0.001870883 0.006532588 0.023624354 7 1 -0.005595731 -0.009480471 -0.001713661 8 1 0.000942961 -0.002392600 -0.010860029 9 6 0.001870883 -0.006532588 0.023624354 10 1 -0.000942961 0.002392600 -0.010860029 11 1 0.005595731 0.009480471 -0.001713661 12 6 -0.023090700 -0.024362997 0.016651595 13 1 0.000442294 0.005492279 -0.004619215 14 6 0.009452635 0.025309230 -0.029927695 15 1 -0.003571128 -0.002813259 0.004639534 16 1 -0.000787701 -0.003370116 0.002205118 ------------------------------------------------------------------- Cartesian Forces: Max 0.029927695 RMS 0.012899106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030337771 RMS 0.007359543 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= -3.93D-02 DEPred=-9.53D-02 R= 4.13D-01 Trust test= 4.13D-01 RLast= 3.76D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00287 0.01222 0.01258 Eigenvalues --- 0.02681 0.02681 0.02682 0.02687 0.03583 Eigenvalues --- 0.03887 0.05285 0.05440 0.09834 0.09842 Eigenvalues --- 0.13179 0.13648 0.15939 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16072 0.21993 0.22001 Eigenvalues --- 0.22155 0.27725 0.28503 0.28519 0.37028 Eigenvalues --- 0.37070 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52244 Eigenvalues --- 0.53930 0.85100 RFO step: Lambda=-1.30243316D-02 EMin= 2.36816358D-03 Quartic linear search produced a step of 0.00200. Iteration 1 RMS(Cart)= 0.07575473 RMS(Int)= 0.00210972 Iteration 2 RMS(Cart)= 0.00333460 RMS(Int)= 0.00022800 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00022794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022794 ClnCor: largest displacement from symmetrization is 6.51D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02444 0.00326 0.00000 0.00815 0.00816 2.03260 R2 2.53566 -0.03034 -0.00005 -0.05164 -0.05169 2.48398 R3 2.93949 -0.01957 0.00006 -0.06894 -0.06888 2.87061 R4 2.01071 0.00474 -0.00002 0.01363 0.01361 2.02432 R5 2.02447 0.00136 0.00000 0.00323 0.00323 2.02770 R6 2.03043 0.00778 0.00002 0.01911 0.01913 2.04956 R7 2.03118 0.00803 0.00002 0.01968 0.01970 2.05087 R8 2.93822 -0.00652 0.00006 -0.02515 -0.02509 2.91313 R9 2.03118 0.00803 0.00002 0.01968 0.01970 2.05087 R10 2.03043 0.00778 0.00002 0.01911 0.01913 2.04956 R11 2.93949 -0.01957 0.00006 -0.06894 -0.06888 2.87061 R12 2.02444 0.00326 0.00000 0.00815 0.00816 2.03260 R13 2.53566 -0.03034 -0.00005 -0.05164 -0.05169 2.48398 R14 2.01071 0.00474 -0.00002 0.01363 0.01361 2.02432 R15 2.02447 0.00136 0.00000 0.00323 0.00323 2.02770 A1 2.05091 0.00396 -0.00009 0.03123 0.03105 2.08195 A2 2.04162 -0.00885 -0.00011 -0.04152 -0.04170 1.99992 A3 2.19031 0.00488 0.00019 0.00971 0.00982 2.20013 A4 2.11673 0.00257 0.00004 0.01242 0.01231 2.12904 A5 2.08764 0.00257 -0.00001 0.01561 0.01544 2.10308 A6 2.07877 -0.00512 -0.00003 -0.02775 -0.02794 2.05084 A7 1.91877 -0.00196 0.00002 -0.00737 -0.00713 1.91164 A8 1.82791 0.00548 -0.00017 0.03654 0.03603 1.86393 A9 2.04611 -0.00555 0.00027 -0.03169 -0.03138 2.01473 A10 1.91378 -0.00394 0.00001 -0.04411 -0.04363 1.87015 A11 1.86191 0.00804 -0.00010 0.06537 0.06558 1.92749 A12 1.89337 -0.00255 -0.00003 -0.02466 -0.02435 1.86902 A13 1.89337 -0.00255 -0.00003 -0.02466 -0.02435 1.86902 A14 1.86191 0.00804 -0.00010 0.06537 0.06558 1.92749 A15 2.04611 -0.00555 0.00027 -0.03169 -0.03138 2.01473 A16 1.91378 -0.00394 0.00001 -0.04411 -0.04363 1.87015 A17 1.82791 0.00548 -0.00017 0.03654 0.03603 1.86393 A18 1.91877 -0.00196 0.00002 -0.00737 -0.00713 1.91164 A19 2.04162 -0.00885 -0.00011 -0.04152 -0.04170 1.99992 A20 2.19031 0.00488 0.00019 0.00971 0.00982 2.20013 A21 2.05091 0.00396 -0.00009 0.03123 0.03105 2.08195 A22 2.11673 0.00257 0.00004 0.01242 0.01231 2.12904 A23 2.08764 0.00257 -0.00001 0.01561 0.01544 2.10308 A24 2.07877 -0.00512 -0.00003 -0.02775 -0.02794 2.05084 D1 -3.11777 -0.00161 0.00005 -0.03701 -0.03670 3.12871 D2 0.01367 -0.00027 0.00003 -0.00325 -0.00295 0.01072 D3 -0.00545 -0.00233 -0.00001 -0.06234 -0.06262 -0.06807 D4 3.12600 -0.00100 -0.00003 -0.02858 -0.02888 3.09712 D5 -1.00672 0.00259 0.00008 0.04296 0.04325 -0.96347 D6 1.04801 0.00003 0.00000 0.00776 0.00813 1.05614 D7 -3.13619 -0.00248 0.00001 -0.01551 -0.01551 3.13148 D8 2.16400 0.00312 0.00014 0.06708 0.06705 2.23106 D9 -2.06445 0.00056 0.00006 0.03188 0.03194 -2.03251 D10 0.03453 -0.00195 0.00007 0.00862 0.00830 0.04283 D11 -3.06190 0.00187 0.00016 0.10719 0.10742 -2.95448 D12 -1.00146 0.00026 0.00009 0.07780 0.07760 -0.92386 D13 1.15716 0.00033 0.00022 0.09924 0.09902 1.25618 D14 1.06267 0.00179 0.00003 0.08575 0.08600 1.14867 D15 3.12310 0.00018 -0.00004 0.05637 0.05619 -3.10390 D16 -1.00146 0.00026 0.00009 0.07780 0.07760 -0.92386 D17 -0.99777 0.00341 0.00010 0.11513 0.11581 -0.88195 D18 1.06267 0.00179 0.00003 0.08575 0.08600 1.14867 D19 -3.06190 0.00187 0.00016 0.10719 0.10742 -2.95448 D20 -3.13619 -0.00248 0.00001 -0.01551 -0.01551 3.13148 D21 0.03453 -0.00195 0.00007 0.00862 0.00830 0.04283 D22 1.04801 0.00003 0.00000 0.00776 0.00813 1.05614 D23 -2.06445 0.00056 0.00006 0.03188 0.03194 -2.03251 D24 -1.00672 0.00259 0.00008 0.04296 0.04325 -0.96347 D25 2.16400 0.00312 0.00014 0.06708 0.06705 2.23106 D26 -0.00545 -0.00233 -0.00001 -0.06234 -0.06262 -0.06807 D27 3.12600 -0.00100 -0.00003 -0.02858 -0.02888 3.09712 D28 -3.11777 -0.00161 0.00005 -0.03701 -0.03670 3.12871 D29 0.01367 -0.00027 0.00003 -0.00325 -0.00295 0.01072 Item Value Threshold Converged? Maximum Force 0.030338 0.000450 NO RMS Force 0.007360 0.000300 NO Maximum Displacement 0.169052 0.001800 NO RMS Displacement 0.075155 0.001200 NO Predicted change in Energy=-7.439991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631182 -0.120579 0.084801 2 1 0 -2.524591 -0.719243 0.066121 3 6 0 -1.507770 0.822227 0.992381 4 1 0 -0.632127 1.435824 1.057703 5 1 0 -2.284177 0.988264 1.714172 6 6 0 -0.640850 -0.428270 -1.025208 7 1 0 -0.391131 -1.483536 -1.006055 8 1 0 -1.151994 -0.237313 -1.963339 9 6 0 0.640850 0.428270 -1.025208 10 1 0 1.151994 0.237313 -1.963339 11 1 0 0.391131 1.483536 -1.006055 12 6 0 1.631182 0.120579 0.084801 13 1 0 2.524591 0.719243 0.066121 14 6 0 1.507770 -0.822227 0.992381 15 1 0 0.632127 -1.435824 1.057703 16 1 0 2.284177 -0.988264 1.714172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075605 0.000000 3 C 1.314463 2.065917 0.000000 4 H 2.089746 3.034628 1.071223 0.000000 5 H 2.076243 2.385257 1.073014 1.833175 0.000000 6 C 1.519064 2.196394 2.527045 2.795254 3.494467 7 H 2.141342 2.507062 3.249180 3.583272 4.134375 8 H 2.106686 2.496996 3.159981 3.492327 4.038312 9 C 2.587564 3.539463 2.973623 2.640863 4.046428 10 H 3.474051 4.307085 4.019048 3.707588 5.088741 11 H 2.802303 3.808311 2.834943 2.304004 3.847363 12 C 3.271266 4.239823 3.342010 2.792665 4.328715 13 H 4.239823 5.250094 4.138659 3.385497 5.090451 14 C 3.342010 4.138659 3.434779 3.111626 4.263534 15 H 2.792665 3.385497 3.111626 3.137626 3.848634 16 H 4.328715 5.090451 4.263534 3.848634 4.977603 6 7 8 9 10 6 C 0.000000 7 H 1.084580 0.000000 8 H 1.085275 1.745960 0.000000 9 C 1.541562 2.172637 2.130112 0.000000 10 H 2.130112 2.501789 2.352366 1.085275 0.000000 11 H 2.172637 3.068461 2.501789 1.084580 1.745960 12 C 2.587564 2.802303 3.474051 1.519064 2.106686 13 H 3.539463 3.808311 4.307085 2.196394 2.496996 14 C 2.973623 2.834943 4.019048 2.527045 3.159981 15 H 2.640863 2.304004 3.707588 2.795254 3.492327 16 H 4.046428 3.847363 5.088741 3.494467 4.038312 11 12 13 14 15 11 H 0.000000 12 C 2.141342 0.000000 13 H 2.507062 1.075605 0.000000 14 C 3.249180 1.314463 2.065917 0.000000 15 H 3.583272 2.089746 3.034628 1.071223 0.000000 16 H 4.134375 2.076243 2.385257 1.073014 1.833175 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 -0.265816 1.613889 -0.076956 2 1 0 0.106326 2.622893 -0.058276 3 6 0 -1.153282 1.272544 -0.984535 4 1 0 -1.544111 0.277303 -1.049858 5 1 0 -1.496988 1.988256 -1.706326 6 6 0 0.265816 0.723495 1.033054 7 1 0 1.350214 0.728549 1.013901 8 1 0 -0.039825 1.175509 1.971184 9 6 0 -0.265816 -0.723495 1.033054 10 1 0 0.039825 -1.175509 1.971184 11 1 0 -1.350214 -0.728549 1.013901 12 6 0 0.265816 -1.613889 -0.076956 13 1 0 -0.106326 -2.622893 -0.058276 14 6 0 1.153282 -1.272544 -0.984535 15 1 0 1.544111 -0.277303 -1.049858 16 1 0 1.496988 -1.988256 -1.706326 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2260444 2.6864644 2.2416168 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 224.9315274514 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= 5.41D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 1 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000000 0.000000 -0.008329 Ang= -0.95 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.686897326 A.U. after 11 cycles NFock= 11 Conv=0.25D-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 0.001612082 0.000913756 -0.004225033 2 1 -0.000392610 -0.001039413 0.000227794 3 6 -0.002015762 -0.001661535 0.000570098 4 1 -0.001225451 0.000969703 0.001767282 5 1 0.000976011 0.001750642 0.001211501 6 6 -0.002975297 0.007114415 0.003486128 7 1 0.001245413 0.000069241 -0.000843665 8 1 -0.000984016 -0.002478347 -0.002194107 9 6 0.002975297 -0.007114415 0.003486128 10 1 0.000984016 0.002478347 -0.002194107 11 1 -0.001245413 -0.000069241 -0.000843665 12 6 -0.001612082 -0.000913756 -0.004225033 13 1 0.000392610 0.001039413 0.000227794 14 6 0.002015762 0.001661535 0.000570098 15 1 0.001225451 -0.000969703 0.001767282 16 1 -0.000976011 -0.001750642 0.001211501 ------------------------------------------------------------------- Cartesian Forces: Max 0.007114415 RMS 0.002296583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006190494 RMS 0.002045644 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= -6.50D-03 DEPred=-7.44D-03 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 3.84D-01 DXNew= 5.0454D-01 1.1531D+00 Trust test= 8.73D-01 RLast= 3.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00346 0.01268 0.01343 Eigenvalues --- 0.02681 0.02683 0.02683 0.02714 0.03621 Eigenvalues --- 0.04273 0.05272 0.05285 0.09667 0.09709 Eigenvalues --- 0.13086 0.13497 0.14884 0.15987 0.16000 Eigenvalues --- 0.16000 0.16064 0.16215 0.21360 0.22004 Eigenvalues --- 0.22025 0.26049 0.28519 0.28536 0.36259 Eigenvalues --- 0.37069 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37282 0.52767 Eigenvalues --- 0.53930 0.90458 RFO step: Lambda=-2.07710482D-03 EMin= 2.36824150D-03 Quartic linear search produced a step of -0.01879. Iteration 1 RMS(Cart)= 0.13919217 RMS(Int)= 0.00781716 Iteration 2 RMS(Cart)= 0.01511062 RMS(Int)= 0.00024011 Iteration 3 RMS(Cart)= 0.00011246 RMS(Int)= 0.00023110 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023110 ClnCor: largest displacement from symmetrization is 9.21D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03260 0.00090 -0.00015 0.00548 0.00532 2.03792 R2 2.48398 0.00300 0.00097 -0.01713 -0.01615 2.46782 R3 2.87061 0.00054 0.00129 -0.01175 -0.01046 2.86016 R4 2.02432 -0.00034 -0.00026 0.00027 0.00001 2.02433 R5 2.02770 0.00038 -0.00006 0.00262 0.00256 2.03026 R6 2.04956 0.00020 -0.00036 0.00851 0.00815 2.05771 R7 2.05087 0.00192 -0.00037 0.01342 0.01305 2.06392 R8 2.91313 -0.00001 0.00047 -0.00074 -0.00027 2.91286 R9 2.05087 0.00192 -0.00037 0.01342 0.01305 2.06392 R10 2.04956 0.00020 -0.00036 0.00851 0.00815 2.05771 R11 2.87061 0.00054 0.00129 -0.01175 -0.01046 2.86016 R12 2.03260 0.00090 -0.00015 0.00548 0.00532 2.03792 R13 2.48398 0.00300 0.00097 -0.01713 -0.01615 2.46782 R14 2.02432 -0.00034 -0.00026 0.00027 0.00001 2.02433 R15 2.02770 0.00038 -0.00006 0.00262 0.00256 2.03026 A1 2.08195 -0.00245 -0.00058 -0.01000 -0.01096 2.07100 A2 1.99992 -0.00284 0.00078 -0.03646 -0.03605 1.96387 A3 2.20013 0.00531 -0.00018 0.04874 0.04819 2.24831 A4 2.12904 0.00159 -0.00023 0.01764 0.01739 2.14643 A5 2.10308 0.00155 -0.00029 0.01277 0.01247 2.11556 A6 2.05084 -0.00314 0.00052 -0.03063 -0.03012 2.02072 A7 1.91164 -0.00053 0.00013 -0.00948 -0.00913 1.90250 A8 1.86393 -0.00226 -0.00068 -0.00211 -0.00347 1.86046 A9 2.01473 0.00619 0.00059 0.05128 0.05159 2.06632 A10 1.87015 -0.00015 0.00082 -0.02535 -0.02472 1.84543 A11 1.92749 -0.00366 -0.00123 -0.02233 -0.02356 1.90393 A12 1.86902 0.00008 0.00046 0.00358 0.00343 1.87245 A13 1.86902 0.00008 0.00046 0.00358 0.00343 1.87245 A14 1.92749 -0.00366 -0.00123 -0.02233 -0.02356 1.90393 A15 2.01473 0.00619 0.00059 0.05128 0.05159 2.06632 A16 1.87015 -0.00015 0.00082 -0.02535 -0.02472 1.84543 A17 1.86393 -0.00226 -0.00068 -0.00211 -0.00347 1.86046 A18 1.91164 -0.00053 0.00013 -0.00948 -0.00913 1.90250 A19 1.99992 -0.00284 0.00078 -0.03646 -0.03605 1.96387 A20 2.20013 0.00531 -0.00018 0.04874 0.04819 2.24831 A21 2.08195 -0.00245 -0.00058 -0.01000 -0.01096 2.07100 A22 2.12904 0.00159 -0.00023 0.01764 0.01739 2.14643 A23 2.10308 0.00155 -0.00029 0.01277 0.01247 2.11556 A24 2.05084 -0.00314 0.00052 -0.03063 -0.03012 2.02072 D1 3.12871 -0.00016 0.00069 -0.04249 -0.04196 3.08676 D2 0.01072 -0.00022 0.00006 -0.03055 -0.03066 -0.01994 D3 -0.06807 0.00028 0.00118 0.00938 0.01072 -0.05735 D4 3.09712 0.00022 0.00054 0.02132 0.02202 3.11914 D5 -0.96347 0.00067 -0.00081 -0.05582 -0.05671 -1.02019 D6 1.05614 -0.00099 -0.00015 -0.09155 -0.09188 0.96426 D7 3.13148 0.00127 0.00029 -0.05737 -0.05717 3.07432 D8 2.23106 0.00025 -0.00126 -0.10615 -0.10726 2.12379 D9 -2.03251 -0.00141 -0.00060 -0.14188 -0.14243 -2.17494 D10 0.04283 0.00085 -0.00016 -0.10770 -0.10772 -0.06489 D11 -2.95448 0.00164 -0.00202 -0.01580 -0.01794 -2.97242 D12 -0.92386 -0.00042 -0.00146 -0.05572 -0.05727 -0.98113 D13 1.25618 0.00065 -0.00186 -0.04703 -0.04932 1.20686 D14 1.14867 0.00057 -0.00162 -0.02448 -0.02589 1.12278 D15 -3.10390 -0.00149 -0.00106 -0.06440 -0.06522 3.11407 D16 -0.92386 -0.00042 -0.00146 -0.05572 -0.05727 -0.98113 D17 -0.88195 0.00263 -0.00218 0.01544 0.01344 -0.86851 D18 1.14867 0.00057 -0.00162 -0.02448 -0.02589 1.12278 D19 -2.95448 0.00164 -0.00202 -0.01580 -0.01794 -2.97242 D20 3.13148 0.00127 0.00029 -0.05737 -0.05717 3.07432 D21 0.04283 0.00085 -0.00016 -0.10770 -0.10772 -0.06489 D22 1.05614 -0.00099 -0.00015 -0.09155 -0.09188 0.96426 D23 -2.03251 -0.00141 -0.00060 -0.14188 -0.14243 -2.17494 D24 -0.96347 0.00067 -0.00081 -0.05582 -0.05671 -1.02019 D25 2.23106 0.00025 -0.00126 -0.10615 -0.10726 2.12379 D26 -0.06807 0.00028 0.00118 0.00938 0.01072 -0.05735 D27 3.09712 0.00022 0.00054 0.02132 0.02202 3.11914 D28 3.12871 -0.00016 0.00069 -0.04249 -0.04196 3.08676 D29 0.01072 -0.00022 0.00006 -0.03055 -0.03066 -0.01994 Item Value Threshold Converged? Maximum Force 0.006190 0.000450 NO RMS Force 0.002046 0.000300 NO Maximum Displacement 0.430678 0.001800 NO RMS Displacement 0.145596 0.001200 NO Predicted change in Energy=-1.215575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.669119 -0.078582 0.036699 2 1 0 -2.596980 -0.613092 -0.091231 3 6 0 -1.540982 0.716615 1.064637 4 1 0 -0.634275 1.242528 1.285608 5 1 0 -2.344497 0.856370 1.763995 6 6 0 -0.670267 -0.380443 -1.059635 7 1 0 -0.472031 -1.451045 -1.073796 8 1 0 -1.169053 -0.159031 -2.005703 9 6 0 0.670267 0.380443 -1.059635 10 1 0 1.169053 0.159031 -2.005703 11 1 0 0.472031 1.451045 -1.073796 12 6 0 1.669119 0.078582 0.036699 13 1 0 2.596980 0.613092 -0.091231 14 6 0 1.540982 -0.716615 1.064637 15 1 0 0.634275 -1.242528 1.285608 16 1 0 2.344497 -0.856370 1.763995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078422 0.000000 3 C 1.305915 2.054089 0.000000 4 H 2.091890 3.031703 1.071228 0.000000 5 H 2.076974 2.380111 1.074369 1.817369 0.000000 6 C 1.513530 2.168906 2.544448 2.852279 3.507939 7 H 2.133043 2.486565 3.227120 3.584473 4.108935 8 H 2.104268 2.431121 3.214355 3.617055 4.077172 9 C 2.624001 3.549623 3.084667 2.818721 4.157908 10 H 3.504723 4.294692 4.133060 3.906237 5.200186 11 H 2.856130 3.826868 3.027293 2.614227 4.042217 12 C 3.341935 4.323699 3.430523 2.867084 4.438199 13 H 4.323699 5.336735 4.297613 3.568317 5.283865 14 C 3.430523 4.297613 3.398920 2.935782 4.249745 15 H 2.867084 3.568317 2.935782 2.790112 3.675229 16 H 4.438199 5.283865 4.249745 3.675229 4.992007 6 7 8 9 10 6 C 0.000000 7 H 1.088893 0.000000 8 H 1.092179 1.738847 0.000000 9 C 1.541421 2.158562 2.137563 0.000000 10 H 2.137563 2.480716 2.359641 1.092179 0.000000 11 H 2.158562 3.051782 2.480716 1.088893 1.738847 12 C 2.624001 2.856130 3.504723 1.513530 2.104268 13 H 3.549623 3.826868 4.294692 2.168906 2.431121 14 C 3.084667 3.027293 4.133060 2.544448 3.214355 15 H 2.818721 2.614227 3.906237 2.852279 3.617055 16 H 4.157908 4.042217 5.200186 3.507939 4.077172 11 12 13 14 15 11 H 0.000000 12 C 2.133043 0.000000 13 H 2.486565 1.078422 0.000000 14 C 3.227120 1.305915 2.054089 0.000000 15 H 3.584473 2.091890 3.031703 1.071228 0.000000 16 H 4.108935 2.076974 2.380111 1.074369 1.817369 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 -0.244268 1.653017 -0.031087 2 1 0 0.101587 2.666433 0.096843 3 6 0 -0.999913 1.374168 -1.059025 4 1 0 -1.341404 0.383165 -1.279996 5 1 0 -1.291765 2.135738 -1.758383 6 6 0 0.244268 0.730977 1.065247 7 1 0 1.333006 0.742588 1.079408 8 1 0 -0.069039 1.177799 2.011315 9 6 0 -0.244268 -0.730977 1.065247 10 1 0 0.069039 -1.177799 2.011315 11 1 0 -1.333006 -0.742588 1.079408 12 6 0 0.244268 -1.653017 -0.031087 13 1 0 -0.101587 -2.666433 0.096843 14 6 0 0.999913 -1.374168 -1.059025 15 1 0 1.341404 -0.383165 -1.279996 16 1 0 1.291765 -2.135738 -1.758383 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1818401 2.6751800 2.1071213 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 223.4438546051 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= 5.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 1 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999692 0.000000 0.000000 0.024822 Ang= 2.84 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.685973980 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0016 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 -0.002826377 -0.010569498 -0.010146720 2 1 -0.000537806 0.001547914 -0.000095896 3 6 0.002504899 0.008691138 0.011231130 4 1 0.000555057 0.001479486 -0.001801122 5 1 -0.000025120 -0.000463769 -0.000404446 6 6 0.001512083 -0.002097801 -0.002102865 7 1 -0.000165371 0.000931013 0.001302607 8 1 0.001862814 -0.000888767 0.002017312 9 6 -0.001512083 0.002097801 -0.002102865 10 1 -0.001862814 0.000888767 0.002017312 11 1 0.000165371 -0.000931013 0.001302607 12 6 0.002826377 0.010569498 -0.010146720 13 1 0.000537806 -0.001547914 -0.000095896 14 6 -0.002504899 -0.008691138 0.011231130 15 1 -0.000555057 -0.001479486 -0.001801122 16 1 0.000025120 0.000463769 -0.000404446 ------------------------------------------------------------------- Cartesian Forces: Max 0.011231130 RMS 0.004384878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013312853 RMS 0.002956765 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 2 4 3 DE= 9.23D-04 DEPred=-1.22D-03 R=-7.60D-01 Trust test=-7.60D-01 RLast= 3.98D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00237 0.00655 0.01275 0.01868 Eigenvalues --- 0.02681 0.02683 0.02685 0.02829 0.03318 Eigenvalues --- 0.04738 0.05180 0.05345 0.10162 0.10183 Eigenvalues --- 0.13392 0.14087 0.14491 0.16000 0.16000 Eigenvalues --- 0.16000 0.16069 0.16076 0.21532 0.22000 Eigenvalues --- 0.22029 0.26076 0.28519 0.28520 0.36558 Eigenvalues --- 0.37090 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37305 0.53930 Eigenvalues --- 0.55771 0.88907 RFO step: Lambda=-1.23623297D-03 EMin= 2.24019663D-03 Quartic linear search produced a step of -0.66713. Iteration 1 RMS(Cart)= 0.14151220 RMS(Int)= 0.00700797 Iteration 2 RMS(Cart)= 0.01099917 RMS(Int)= 0.00030728 Iteration 3 RMS(Cart)= 0.00004198 RMS(Int)= 0.00030572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030572 ClnCor: largest displacement from symmetrization is 7.32D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03792 -0.00029 -0.00355 0.00292 -0.00063 2.03729 R2 2.46782 0.01331 0.01078 0.01731 0.02809 2.49591 R3 2.86016 -0.00053 0.00698 -0.00982 -0.00284 2.85731 R4 2.02433 0.00082 -0.00001 0.00298 0.00298 2.02731 R5 2.03026 -0.00030 -0.00171 0.00073 -0.00097 2.02929 R6 2.05771 -0.00096 -0.00544 -0.00074 -0.00617 2.05153 R7 2.06392 -0.00278 -0.00870 0.00358 -0.00512 2.05880 R8 2.91286 -0.00183 0.00018 -0.01061 -0.01043 2.90244 R9 2.06392 -0.00278 -0.00870 0.00358 -0.00512 2.05880 R10 2.05771 -0.00096 -0.00544 -0.00074 -0.00617 2.05153 R11 2.86016 -0.00053 0.00698 -0.00982 -0.00284 2.85731 R12 2.03792 -0.00029 -0.00355 0.00292 -0.00063 2.03729 R13 2.46782 0.01331 0.01078 0.01731 0.02809 2.49591 R14 2.02433 0.00082 -0.00001 0.00298 0.00298 2.02731 R15 2.03026 -0.00030 -0.00171 0.00073 -0.00097 2.02929 A1 2.07100 0.00188 0.00731 0.00173 0.00924 2.08024 A2 1.96387 0.00344 0.02405 -0.00061 0.02365 1.98752 A3 2.24831 -0.00532 -0.03215 -0.00102 -0.03296 2.21535 A4 2.14643 -0.00110 -0.01160 0.00492 -0.00672 2.13971 A5 2.11556 0.00004 -0.00832 0.01580 0.00745 2.12300 A6 2.02072 0.00110 0.02009 -0.02044 -0.00037 2.02034 A7 1.90250 0.00227 0.00609 -0.00718 -0.00193 1.90057 A8 1.86046 0.00123 0.00232 0.02922 0.03232 1.89278 A9 2.06632 -0.00564 -0.03442 -0.00560 -0.04000 2.02632 A10 1.84543 -0.00045 0.01649 -0.02003 -0.00344 1.84199 A11 1.90393 0.00130 0.01572 -0.01997 -0.00482 1.89911 A12 1.87245 0.00173 -0.00229 0.02338 0.02188 1.89433 A13 1.87245 0.00173 -0.00229 0.02338 0.02188 1.89433 A14 1.90393 0.00130 0.01572 -0.01997 -0.00482 1.89911 A15 2.06632 -0.00564 -0.03442 -0.00560 -0.04000 2.02632 A16 1.84543 -0.00045 0.01649 -0.02003 -0.00344 1.84199 A17 1.86046 0.00123 0.00232 0.02922 0.03232 1.89278 A18 1.90250 0.00227 0.00609 -0.00718 -0.00193 1.90057 A19 1.96387 0.00344 0.02405 -0.00061 0.02365 1.98752 A20 2.24831 -0.00532 -0.03215 -0.00102 -0.03296 2.21535 A21 2.07100 0.00188 0.00731 0.00173 0.00924 2.08024 A22 2.14643 -0.00110 -0.01160 0.00492 -0.00672 2.13971 A23 2.11556 0.00004 -0.00832 0.01580 0.00745 2.12300 A24 2.02072 0.00110 0.02009 -0.02044 -0.00037 2.02034 D1 3.08676 0.00219 0.02799 -0.01520 0.01291 3.09967 D2 -0.01994 0.00066 0.02045 -0.02497 -0.00440 -0.02433 D3 -0.05735 0.00112 -0.00715 0.03664 0.02937 -0.02798 D4 3.11914 -0.00041 -0.01469 0.02687 0.01206 3.13120 D5 -1.02019 -0.00052 0.03783 0.00955 0.04753 -0.97266 D6 0.96426 0.00067 0.06129 -0.00229 0.05925 1.02351 D7 3.07432 0.00016 0.03814 0.04842 0.08642 -3.12245 D8 2.12379 0.00050 0.07156 -0.03970 0.03183 2.15562 D9 -2.17494 0.00169 0.09502 -0.05154 0.04355 -2.13139 D10 -0.06489 0.00118 0.07186 -0.00083 0.07072 0.00583 D11 -2.97242 0.00069 0.01197 0.09894 0.11113 -2.86129 D12 -0.98113 0.00170 0.03820 0.07775 0.11606 -0.86507 D13 1.20686 0.00150 0.03290 0.04508 0.07862 1.28549 D14 1.12278 0.00090 0.01727 0.13162 0.14856 1.27134 D15 3.11407 0.00191 0.04351 0.11043 0.15350 -3.01562 D16 -0.98113 0.00170 0.03820 0.07775 0.11606 -0.86507 D17 -0.86851 -0.00011 -0.00897 0.15280 0.14363 -0.72488 D18 1.12278 0.00090 0.01727 0.13162 0.14856 1.27134 D19 -2.97242 0.00069 0.01197 0.09894 0.11113 -2.86129 D20 3.07432 0.00016 0.03814 0.04842 0.08642 -3.12245 D21 -0.06489 0.00118 0.07186 -0.00083 0.07072 0.00583 D22 0.96426 0.00067 0.06129 -0.00229 0.05925 1.02351 D23 -2.17494 0.00169 0.09502 -0.05154 0.04355 -2.13139 D24 -1.02019 -0.00052 0.03783 0.00955 0.04753 -0.97266 D25 2.12379 0.00050 0.07156 -0.03970 0.03183 2.15562 D26 -0.05735 0.00112 -0.00715 0.03664 0.02937 -0.02798 D27 3.11914 -0.00041 -0.01469 0.02687 0.01206 3.13120 D28 3.08676 0.00219 0.02799 -0.01520 0.01291 3.09967 D29 -0.01994 0.00066 0.02045 -0.02497 -0.00440 -0.02433 Item Value Threshold Converged? Maximum Force 0.013313 0.000450 NO RMS Force 0.002957 0.000300 NO Maximum Displacement 0.388188 0.001800 NO RMS Displacement 0.142785 0.001200 NO Predicted change in Energy=-9.437564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645567 -0.091710 0.058061 2 1 0 -2.529409 -0.708647 0.035961 3 6 0 -1.526668 0.829948 0.996606 4 1 0 -0.655023 1.447949 1.092616 5 1 0 -2.298279 0.995019 1.724980 6 6 0 -0.645643 -0.415805 -1.028832 7 1 0 -0.384638 -1.467601 -0.964146 8 1 0 -1.135143 -0.295434 -1.994670 9 6 0 0.645643 0.415805 -1.028832 10 1 0 1.135143 0.295434 -1.994670 11 1 0 0.384638 1.467601 -0.964146 12 6 0 1.645567 0.091710 0.058061 13 1 0 2.529409 0.708647 0.035961 14 6 0 1.526668 -0.829948 0.996606 15 1 0 0.655023 -1.447949 1.092616 16 1 0 2.298279 -0.995019 1.724980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078089 0.000000 3 C 1.320779 2.072583 0.000000 4 H 2.102862 3.046431 1.072804 0.000000 5 H 2.094190 2.410121 1.073853 1.818054 0.000000 6 C 1.512025 2.183601 2.535844 2.823864 3.507864 7 H 2.127892 2.485210 3.229166 3.578241 4.117999 8 H 2.125028 2.497636 3.219862 3.577881 4.105357 9 C 2.586223 3.532581 2.998808 2.693992 4.072548 10 H 3.477920 4.308199 4.039638 3.750242 5.110147 11 H 2.756463 3.771993 2.811448 2.304680 3.827895 12 C 3.296240 4.251056 3.389533 2.863983 4.375900 13 H 4.251056 5.253604 4.170050 3.435650 5.122632 14 C 3.389533 4.170050 3.475359 3.155599 4.300146 15 H 2.863983 3.435650 3.155599 3.178434 3.884581 16 H 4.375900 5.122632 4.300146 3.884581 5.008852 6 7 8 9 10 6 C 0.000000 7 H 1.085625 0.000000 8 H 1.089469 1.731823 0.000000 9 C 1.535903 2.147762 2.147068 0.000000 10 H 2.147068 2.545585 2.345915 1.089469 0.000000 11 H 2.147762 3.034336 2.545585 1.085625 1.731823 12 C 2.586223 2.756463 3.477920 1.512025 2.125028 13 H 3.532581 3.771993 4.308199 2.183601 2.497636 14 C 2.998808 2.811448 4.039638 2.535844 3.219862 15 H 2.693992 2.304680 3.750242 2.823864 3.577881 16 H 4.072548 3.827895 5.110147 3.507864 4.105357 11 12 13 14 15 11 H 0.000000 12 C 2.127892 0.000000 13 H 2.485210 1.078089 0.000000 14 C 3.229166 1.320779 2.072583 0.000000 15 H 3.578241 2.102862 3.046431 1.072804 0.000000 16 H 4.117999 2.094190 2.410121 1.073853 1.818054 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 -0.266336 1.626458 -0.055898 2 1 0 0.144857 2.622805 -0.033798 3 6 0 -1.140470 1.311052 -0.994443 4 1 0 -1.555341 0.326383 -1.090453 5 1 0 -1.468506 2.028704 -1.722817 6 6 0 0.266336 0.720288 1.030995 7 1 0 1.349687 0.692924 0.966310 8 1 0 0.042952 1.172171 1.996833 9 6 0 -0.266336 -0.720288 1.030995 10 1 0 -0.042952 -1.172171 1.996833 11 1 0 -1.349687 -0.692924 0.966310 12 6 0 0.266336 -1.626458 -0.055898 13 1 0 -0.144857 -2.622805 -0.033798 14 6 0 1.140470 -1.311052 -0.994443 15 1 0 1.555341 -0.326383 -1.090453 16 1 0 1.468506 -2.028704 -1.722817 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2265009 2.6477922 2.2029246 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 224.2331037197 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= 5.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 1 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000000 0.000000 0.007221 Ang= 0.83 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 0.000000 0.000000 -0.017814 Ang= -2.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RHF) = -231.687312557 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 -0.000408705 0.002790855 0.005842824 2 1 -0.000413426 0.001971273 -0.000182296 3 6 -0.000673495 -0.002947788 -0.004313865 4 1 -0.000584355 -0.000498193 -0.000723790 5 1 -0.000421562 -0.001120320 -0.000601344 6 6 0.001668249 -0.002839221 -0.002048314 7 1 -0.000511802 -0.001249150 0.000135548 8 1 -0.000275850 0.001313908 0.001891236 9 6 -0.001668249 0.002839221 -0.002048314 10 1 0.000275850 -0.001313908 0.001891236 11 1 0.000511802 0.001249150 0.000135548 12 6 0.000408705 -0.002790855 0.005842824 13 1 0.000413426 -0.001971273 -0.000182296 14 6 0.000673495 0.002947788 -0.004313865 15 1 0.000584355 0.000498193 -0.000723790 16 1 0.000421562 0.001120320 -0.000601344 ------------------------------------------------------------------- Cartesian Forces: Max 0.005842824 RMS 0.002032084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007344682 RMS 0.001698512 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 3 5 DE= -4.15D-04 DEPred=-9.44D-04 R= 4.40D-01 Trust test= 4.40D-01 RLast= 3.83D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00237 0.01078 0.01270 0.01812 Eigenvalues --- 0.02681 0.02682 0.02688 0.02737 0.03537 Eigenvalues --- 0.05148 0.05201 0.05456 0.09808 0.09984 Eigenvalues --- 0.13166 0.14201 0.14931 0.15975 0.15999 Eigenvalues --- 0.16000 0.16000 0.16094 0.21522 0.21973 Eigenvalues --- 0.22000 0.26107 0.28519 0.28653 0.36587 Eigenvalues --- 0.37076 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37587 0.53930 Eigenvalues --- 0.61252 0.92970 RFO step: Lambda=-3.29143893D-04 EMin= 2.28306524D-03 Quartic linear search produced a step of -0.36355. Iteration 1 RMS(Cart)= 0.03999134 RMS(Int)= 0.00091787 Iteration 2 RMS(Cart)= 0.00098681 RMS(Int)= 0.00008032 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00008032 ClnCor: largest displacement from symmetrization is 1.33D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03729 -0.00079 -0.00171 0.00021 -0.00150 2.03580 R2 2.49591 -0.00734 -0.00434 -0.00334 -0.00768 2.48823 R3 2.85731 0.00171 0.00484 -0.00035 0.00448 2.86179 R4 2.02731 -0.00083 -0.00109 -0.00040 -0.00148 2.02582 R5 2.02929 -0.00028 -0.00058 0.00008 -0.00050 2.02879 R6 2.05153 0.00110 -0.00072 0.00216 0.00145 2.05298 R7 2.05880 -0.00141 -0.00288 0.00002 -0.00286 2.05594 R8 2.90244 0.00276 0.00389 0.00213 0.00602 2.90846 R9 2.05880 -0.00141 -0.00288 0.00002 -0.00286 2.05594 R10 2.05153 0.00110 -0.00072 0.00216 0.00145 2.05298 R11 2.85731 0.00171 0.00484 -0.00035 0.00448 2.86179 R12 2.03729 -0.00079 -0.00171 0.00021 -0.00150 2.03580 R13 2.49591 -0.00734 -0.00434 -0.00334 -0.00768 2.48823 R14 2.02731 -0.00083 -0.00109 -0.00040 -0.00148 2.02582 R15 2.02929 -0.00028 -0.00058 0.00008 -0.00050 2.02879 A1 2.08024 -0.00165 0.00062 -0.00493 -0.00429 2.07595 A2 1.98752 0.00030 0.00451 -0.00210 0.00242 1.98994 A3 2.21535 0.00136 -0.00553 0.00719 0.00167 2.21702 A4 2.13971 0.00012 -0.00388 0.00290 -0.00098 2.13874 A5 2.12300 -0.00137 -0.00724 0.00065 -0.00660 2.11641 A6 2.02034 0.00125 0.01109 -0.00347 0.00762 2.02796 A7 1.90057 -0.00088 0.00402 -0.00025 0.00367 1.90423 A8 1.89278 -0.00214 -0.01049 -0.00656 -0.01678 1.87600 A9 2.02632 0.00299 -0.00421 0.00959 0.00550 2.03182 A10 1.84199 0.00072 0.01024 -0.00293 0.00723 1.84923 A11 1.89911 0.00013 0.01032 -0.00027 0.00996 1.90907 A12 1.89433 -0.00099 -0.00920 -0.00073 -0.00968 1.88465 A13 1.89433 -0.00099 -0.00920 -0.00073 -0.00968 1.88465 A14 1.89911 0.00013 0.01032 -0.00027 0.00996 1.90907 A15 2.02632 0.00299 -0.00421 0.00959 0.00550 2.03182 A16 1.84199 0.00072 0.01024 -0.00293 0.00723 1.84923 A17 1.89278 -0.00214 -0.01049 -0.00656 -0.01678 1.87600 A18 1.90057 -0.00088 0.00402 -0.00025 0.00367 1.90423 A19 1.98752 0.00030 0.00451 -0.00210 0.00242 1.98994 A20 2.21535 0.00136 -0.00553 0.00719 0.00167 2.21702 A21 2.08024 -0.00165 0.00062 -0.00493 -0.00429 2.07595 A22 2.13971 0.00012 -0.00388 0.00290 -0.00098 2.13874 A23 2.12300 -0.00137 -0.00724 0.00065 -0.00660 2.11641 A24 2.02034 0.00125 0.01109 -0.00347 0.00762 2.02796 D1 3.09967 0.00078 0.01056 0.01688 0.02743 3.12710 D2 -0.02433 0.00068 0.01274 0.01098 0.02371 -0.00062 D3 -0.02798 -0.00021 -0.01457 0.00151 -0.01306 -0.04104 D4 3.13120 -0.00030 -0.01239 -0.00439 -0.01677 3.11442 D5 -0.97266 0.00031 0.00334 -0.05886 -0.05554 -1.02819 D6 1.02351 -0.00044 0.01186 -0.06590 -0.05397 0.96954 D7 -3.12245 -0.00133 -0.01064 -0.06529 -0.07600 3.08474 D8 2.15562 0.00123 0.02742 -0.04422 -0.01680 2.13883 D9 -2.13139 0.00049 0.03595 -0.05126 -0.01523 -2.14662 D10 0.00583 -0.00040 0.01345 -0.05064 -0.03725 -0.03142 D11 -2.86129 0.00042 -0.03388 0.02420 -0.00967 -2.87096 D12 -0.86507 0.00081 -0.02137 0.02022 -0.00110 -0.86616 D13 1.28549 0.00191 -0.01065 0.02664 0.01612 1.30161 D14 1.27134 -0.00068 -0.04460 0.01777 -0.02689 1.24445 D15 -3.01562 -0.00029 -0.03209 0.01379 -0.01832 -3.03394 D16 -0.86507 0.00081 -0.02137 0.02022 -0.00110 -0.86616 D17 -0.72488 -0.00107 -0.05710 0.02175 -0.03547 -0.76035 D18 1.27134 -0.00068 -0.04460 0.01777 -0.02689 1.24445 D19 -2.86129 0.00042 -0.03388 0.02420 -0.00967 -2.87096 D20 -3.12245 -0.00133 -0.01064 -0.06529 -0.07600 3.08474 D21 0.00583 -0.00040 0.01345 -0.05064 -0.03725 -0.03142 D22 1.02351 -0.00044 0.01186 -0.06590 -0.05397 0.96954 D23 -2.13139 0.00049 0.03595 -0.05126 -0.01523 -2.14662 D24 -0.97266 0.00031 0.00334 -0.05886 -0.05554 -1.02819 D25 2.15562 0.00123 0.02742 -0.04422 -0.01680 2.13883 D26 -0.02798 -0.00021 -0.01457 0.00151 -0.01306 -0.04104 D27 3.13120 -0.00030 -0.01239 -0.00439 -0.01677 3.11442 D28 3.09967 0.00078 0.01056 0.01688 0.02743 3.12710 D29 -0.02433 0.00068 0.01274 0.01098 0.02371 -0.00062 Item Value Threshold Converged? Maximum Force 0.007345 0.000450 NO RMS Force 0.001699 0.000300 NO Maximum Displacement 0.107816 0.001800 NO RMS Displacement 0.039841 0.001200 NO Predicted change in Energy=-3.685794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.658056 -0.094663 0.053263 2 1 0 -2.569927 -0.664112 -0.015931 3 6 0 -1.537693 0.801824 1.010112 4 1 0 -0.651528 1.390895 1.140233 5 1 0 -2.328256 0.972751 1.716076 6 6 0 -0.645967 -0.418241 -1.025797 7 1 0 -0.392423 -1.473191 -0.970660 8 1 0 -1.136609 -0.278450 -1.986721 9 6 0 0.645967 0.418241 -1.025797 10 1 0 1.136609 0.278450 -1.986721 11 1 0 0.392423 1.473191 -0.970660 12 6 0 1.658056 0.094663 0.053263 13 1 0 2.569927 0.664112 -0.015931 14 6 0 1.537693 -0.801824 1.010112 15 1 0 0.651528 -1.390895 1.140233 16 1 0 2.328256 -0.972751 1.716076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077297 0.000000 3 C 1.316714 2.065729 0.000000 4 H 2.097971 3.039740 1.072019 0.000000 5 H 2.086501 2.395323 1.073588 1.821498 0.000000 6 C 1.514397 2.186756 2.535479 2.822178 3.504685 7 H 2.133210 2.511502 3.226576 3.567351 4.116871 8 H 2.113580 2.467215 3.210742 3.577688 4.086102 9 C 2.595374 3.540239 3.010055 2.705779 4.083057 10 H 3.480071 4.302423 4.050532 3.769988 5.118402 11 H 2.776877 3.775591 2.845969 2.356369 3.856304 12 C 3.321512 4.296087 3.410051 2.862848 4.407569 13 H 4.296087 5.308698 4.236068 3.498957 5.204546 14 C 3.410051 4.236068 3.468383 3.101231 4.311967 15 H 2.862848 3.498957 3.101231 3.071858 3.846756 16 H 4.407569 5.204546 4.311967 3.846756 5.046590 6 7 8 9 10 6 C 0.000000 7 H 1.086390 0.000000 8 H 1.087954 1.735971 0.000000 9 C 1.539089 2.158427 2.141572 0.000000 10 H 2.141572 2.537432 2.340439 1.087954 0.000000 11 H 2.158427 3.049122 2.537432 1.086390 1.735971 12 C 2.595374 2.776877 3.480071 1.514397 2.113580 13 H 3.540239 3.775591 4.302423 2.186756 2.467215 14 C 3.010055 2.845969 4.050532 2.535479 3.210742 15 H 2.705779 2.356369 3.769988 2.822178 3.577688 16 H 4.083057 3.856304 5.118402 3.504685 4.086102 11 12 13 14 15 11 H 0.000000 12 C 2.133210 0.000000 13 H 2.511502 1.077297 0.000000 14 C 3.226576 1.316714 2.065729 0.000000 15 H 3.567351 2.097971 3.039740 1.072019 0.000000 16 H 4.116871 2.086501 2.395323 1.073588 1.821498 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 -0.267883 1.639009 -0.048547 2 1 0 0.089816 2.652829 0.020646 3 6 0 -1.116795 1.326721 -1.005396 4 1 0 -1.499234 0.333729 -1.135517 5 1 0 -1.455422 2.061253 -1.711360 6 6 0 0.267883 0.721414 1.030513 7 1 0 1.352720 0.703161 0.975376 8 1 0 0.024819 1.169956 1.991437 9 6 0 -0.267883 -0.721414 1.030513 10 1 0 -0.024819 -1.169956 1.991437 11 1 0 -1.352720 -0.703161 0.975376 12 6 0 0.267883 -1.639009 -0.048547 13 1 0 -0.089816 -2.652829 0.020646 14 6 0 1.116795 -1.326721 -1.005396 15 1 0 1.499234 -0.333729 -1.135517 16 1 0 1.455422 -2.061253 -1.711360 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2574216 2.6346400 2.1771597 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 224.0126572489 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= 5.49D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 1 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001965 Ang= 0.23 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.687680289 A.U. after 11 cycles NFock= 11 Conv=0.24D-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 -0.000461246 0.001418025 0.000423604 2 1 0.000175916 -0.000050009 0.000237008 3 6 -0.000334413 -0.000284742 -0.000910468 4 1 -0.000068851 -0.000198691 -0.000020009 5 1 -0.000076264 -0.000263331 -0.000030752 6 6 0.000189430 -0.000394013 -0.000088708 7 1 0.000213314 -0.000198205 0.000067710 8 1 -0.000085520 0.000150425 0.000321615 9 6 -0.000189430 0.000394013 -0.000088708 10 1 0.000085520 -0.000150425 0.000321615 11 1 -0.000213314 0.000198205 0.000067710 12 6 0.000461246 -0.001418025 0.000423604 13 1 -0.000175916 0.000050009 0.000237008 14 6 0.000334413 0.000284742 -0.000910468 15 1 0.000068851 0.000198691 -0.000020009 16 1 0.000076264 0.000263331 -0.000030752 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418025 RMS 0.000411144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001250790 RMS 0.000388679 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 5 6 DE= -3.68D-04 DEPred=-3.69D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 4.2426D-01 5.6918D-01 Trust test= 9.98D-01 RLast= 1.90D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00237 0.01266 0.01326 0.01889 Eigenvalues --- 0.02665 0.02681 0.02682 0.02905 0.03514 Eigenvalues --- 0.05112 0.05205 0.05490 0.09853 0.10023 Eigenvalues --- 0.13193 0.14417 0.14843 0.15997 0.16000 Eigenvalues --- 0.16000 0.16053 0.16077 0.21568 0.21996 Eigenvalues --- 0.22001 0.26049 0.28519 0.28688 0.36597 Eigenvalues --- 0.37080 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37251 0.37333 0.53930 Eigenvalues --- 0.60904 0.81571 RFO step: Lambda=-5.58505106D-05 EMin= 2.20397173D-03 Quartic linear search produced a step of 0.00830. Iteration 1 RMS(Cart)= 0.00995722 RMS(Int)= 0.00004552 Iteration 2 RMS(Cart)= 0.00011694 RMS(Int)= 0.00000803 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000803 ClnCor: largest displacement from symmetrization is 6.02D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03580 -0.00014 -0.00001 -0.00047 -0.00049 2.03531 R2 2.48823 -0.00125 -0.00006 -0.00196 -0.00202 2.48621 R3 2.86179 0.00043 0.00004 0.00037 0.00041 2.86221 R4 2.02582 -0.00017 -0.00001 -0.00011 -0.00012 2.02570 R5 2.02879 -0.00001 0.00000 -0.00012 -0.00012 2.02867 R6 2.05298 0.00025 0.00001 0.00062 0.00063 2.05361 R7 2.05594 -0.00023 -0.00002 -0.00102 -0.00104 2.05489 R8 2.90846 0.00028 0.00005 0.00017 0.00022 2.90867 R9 2.05594 -0.00023 -0.00002 -0.00102 -0.00104 2.05489 R10 2.05298 0.00025 0.00001 0.00062 0.00063 2.05361 R11 2.86179 0.00043 0.00004 0.00037 0.00041 2.86221 R12 2.03580 -0.00014 -0.00001 -0.00047 -0.00049 2.03531 R13 2.48823 -0.00125 -0.00006 -0.00196 -0.00202 2.48621 R14 2.02582 -0.00017 -0.00001 -0.00011 -0.00012 2.02570 R15 2.02879 -0.00001 0.00000 -0.00012 -0.00012 2.02867 A1 2.07595 -0.00042 -0.00004 -0.00086 -0.00092 2.07503 A2 1.98994 -0.00021 0.00002 0.00170 0.00170 1.99164 A3 2.21702 0.00063 0.00001 -0.00058 -0.00058 2.21644 A4 2.13874 0.00006 -0.00001 -0.00048 -0.00050 2.13824 A5 2.11641 -0.00027 -0.00005 -0.00132 -0.00139 2.11502 A6 2.02796 0.00021 0.00006 0.00169 0.00174 2.02971 A7 1.90423 0.00015 0.00003 0.00217 0.00220 1.90643 A8 1.87600 -0.00076 -0.00014 -0.00325 -0.00339 1.87261 A9 2.03182 0.00085 0.00005 -0.00146 -0.00142 2.03040 A10 1.84923 0.00020 0.00006 0.00222 0.00228 1.85151 A11 1.90907 -0.00048 0.00008 0.00065 0.00074 1.90981 A12 1.88465 -0.00002 -0.00008 -0.00007 -0.00016 1.88448 A13 1.88465 -0.00002 -0.00008 -0.00007 -0.00016 1.88448 A14 1.90907 -0.00048 0.00008 0.00065 0.00074 1.90981 A15 2.03182 0.00085 0.00005 -0.00146 -0.00142 2.03040 A16 1.84923 0.00020 0.00006 0.00222 0.00228 1.85151 A17 1.87600 -0.00076 -0.00014 -0.00325 -0.00339 1.87261 A18 1.90423 0.00015 0.00003 0.00217 0.00220 1.90643 A19 1.98994 -0.00021 0.00002 0.00170 0.00170 1.99164 A20 2.21702 0.00063 0.00001 -0.00058 -0.00058 2.21644 A21 2.07595 -0.00042 -0.00004 -0.00086 -0.00092 2.07503 A22 2.13874 0.00006 -0.00001 -0.00048 -0.00050 2.13824 A23 2.11641 -0.00027 -0.00005 -0.00132 -0.00139 2.11502 A24 2.02796 0.00021 0.00006 0.00169 0.00174 2.02971 D1 3.12710 -0.00011 0.00023 -0.01068 -0.01045 3.11665 D2 -0.00062 0.00010 0.00020 -0.00121 -0.00101 -0.00163 D3 -0.04104 -0.00007 -0.00011 0.00241 0.00230 -0.03874 D4 3.11442 0.00014 -0.00014 0.01188 0.01173 3.12616 D5 -1.02819 0.00022 -0.00046 -0.00387 -0.00433 -1.03252 D6 0.96954 0.00014 -0.00045 -0.00188 -0.00233 0.96721 D7 3.08474 0.00009 -0.00063 -0.00546 -0.00609 3.07865 D8 2.13883 0.00018 -0.00014 -0.01638 -0.01652 2.12231 D9 -2.14662 0.00010 -0.00013 -0.01439 -0.01452 -2.16114 D10 -0.03142 0.00006 -0.00031 -0.01797 -0.01828 -0.04970 D11 -2.87096 0.00041 -0.00008 0.02092 0.02084 -2.85012 D12 -0.86616 0.00039 -0.00001 0.02385 0.02384 -0.84233 D13 1.30161 0.00084 0.00013 0.02621 0.02634 1.32795 D14 1.24445 -0.00004 -0.00022 0.01856 0.01833 1.26278 D15 -3.03394 -0.00006 -0.00015 0.02148 0.02133 -3.01261 D16 -0.86616 0.00039 -0.00001 0.02385 0.02384 -0.84233 D17 -0.76035 -0.00002 -0.00029 0.01563 0.01534 -0.74501 D18 1.24445 -0.00004 -0.00022 0.01856 0.01833 1.26278 D19 -2.87096 0.00041 -0.00008 0.02092 0.02084 -2.85012 D20 3.08474 0.00009 -0.00063 -0.00546 -0.00609 3.07865 D21 -0.03142 0.00006 -0.00031 -0.01797 -0.01828 -0.04970 D22 0.96954 0.00014 -0.00045 -0.00188 -0.00233 0.96721 D23 -2.14662 0.00010 -0.00013 -0.01439 -0.01452 -2.16114 D24 -1.02819 0.00022 -0.00046 -0.00387 -0.00433 -1.03252 D25 2.13883 0.00018 -0.00014 -0.01638 -0.01652 2.12231 D26 -0.04104 -0.00007 -0.00011 0.00241 0.00230 -0.03874 D27 3.11442 0.00014 -0.00014 0.01188 0.01173 3.12616 D28 3.12710 -0.00011 0.00023 -0.01068 -0.01045 3.11665 D29 -0.00062 0.00010 0.00020 -0.00121 -0.00101 -0.00163 Item Value Threshold Converged? Maximum Force 0.001251 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.028936 0.001800 NO RMS Displacement 0.009999 0.001200 NO Predicted change in Energy=-2.812697D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664267 -0.088549 0.047651 2 1 0 -2.576496 -0.656802 -0.022640 3 6 0 -1.544617 0.805677 1.005233 4 1 0 -0.654632 1.387184 1.142585 5 1 0 -2.337024 0.975526 1.709293 6 6 0 -0.644171 -0.421106 -1.021398 7 1 0 -0.387045 -1.474905 -0.955348 8 1 0 -1.131007 -0.289609 -1.984801 9 6 0 0.644171 0.421106 -1.021398 10 1 0 1.131007 0.289609 -1.984801 11 1 0 0.387045 1.474905 -0.955348 12 6 0 1.664267 0.088549 0.047651 13 1 0 2.576496 0.656802 -0.022640 14 6 0 1.544617 -0.805677 1.005233 15 1 0 0.654632 -1.387184 1.142585 16 1 0 2.337024 -0.975526 1.709293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077039 0.000000 3 C 1.315644 2.064011 0.000000 4 H 2.096671 3.037958 1.071956 0.000000 5 H 2.084684 2.391952 1.073525 1.822378 0.000000 6 C 1.514615 2.187910 2.534371 2.820078 3.503284 7 H 2.135249 2.516531 3.222562 3.558719 4.111853 8 H 2.110842 2.464619 3.211079 3.580378 4.086731 9 C 2.594514 3.540070 3.007644 2.702409 4.080634 10 H 3.476697 4.300156 4.045441 3.764800 5.113125 11 H 2.767360 3.767851 2.832502 2.343951 3.843207 12 C 3.333243 4.306340 3.424643 2.874478 4.422455 13 H 4.306340 5.317789 4.249972 3.511608 5.219564 14 C 3.424643 4.249972 3.484226 3.108730 4.328455 15 H 2.874478 3.511608 3.108730 3.067782 3.854031 16 H 4.422455 5.219564 4.328455 3.854031 5.064911 6 7 8 9 10 6 C 0.000000 7 H 1.086724 0.000000 8 H 1.087403 1.737291 0.000000 9 C 1.539203 2.159312 2.141148 0.000000 10 H 2.141148 2.545146 2.334994 1.087403 0.000000 11 H 2.159312 3.049689 2.545146 1.086724 1.737291 12 C 2.594514 2.767360 3.476697 1.514615 2.110842 13 H 3.540070 3.767851 4.300156 2.187910 2.464619 14 C 3.007644 2.832502 4.045441 2.534371 3.211079 15 H 2.702409 2.343951 3.764800 2.820078 3.580378 16 H 4.080634 3.843207 5.113125 3.503284 4.086731 11 12 13 14 15 11 H 0.000000 12 C 2.135249 0.000000 13 H 2.516531 1.077039 0.000000 14 C 3.222562 1.315644 2.064011 0.000000 15 H 3.558719 2.096671 3.037958 1.071956 0.000000 16 H 4.111853 2.084684 2.391952 1.073525 1.822378 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 -0.272329 1.644221 -0.044260 2 1 0 0.085897 2.657507 0.026032 3 6 0 -1.119731 1.334601 -1.001842 4 1 0 -1.495694 0.340179 -1.139193 5 1 0 -1.456419 2.071756 -1.705901 6 6 0 0.272329 0.719808 1.024790 7 1 0 1.356780 0.695915 0.958740 8 1 0 0.038968 1.166847 1.988193 9 6 0 -0.272329 -0.719808 1.024790 10 1 0 -0.038968 -1.166847 1.988193 11 1 0 -1.356780 -0.695915 0.958740 12 6 0 0.272329 -1.644221 -0.044260 13 1 0 -0.085897 -2.657507 0.026032 14 6 0 1.119731 -1.334601 -1.001842 15 1 0 1.495694 -0.340179 -1.139193 16 1 0 1.456419 -2.071756 -1.705901 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2872495 2.6175863 2.1711370 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 223.9695264695 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= 5.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 1 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000506 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.687697840 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 0.000234892 -0.000433989 0.000349145 2 1 -0.000066160 0.000035309 -0.000207211 3 6 -0.000030239 0.000064055 0.000388797 4 1 -0.000186932 0.000152528 -0.000041202 5 1 -0.000102670 0.000183493 -0.000097576 6 6 -0.000382514 0.000269484 -0.000203826 7 1 -0.000059020 0.000141687 0.000005170 8 1 0.000010021 -0.000096203 -0.000193297 9 6 0.000382514 -0.000269484 -0.000203826 10 1 -0.000010021 0.000096203 -0.000193297 11 1 0.000059020 -0.000141687 0.000005170 12 6 -0.000234892 0.000433989 0.000349145 13 1 0.000066160 -0.000035309 -0.000207211 14 6 0.000030239 -0.000064055 0.000388797 15 1 0.000186932 -0.000152528 -0.000041202 16 1 0.000102670 -0.000183493 -0.000097576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433989 RMS 0.000205608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662388 RMS 0.000253105 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 DE= -1.76D-05 DEPred=-2.81D-05 R= 6.24D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-02 DXNew= 7.1352D-01 2.4010D-01 Trust test= 6.24D-01 RLast= 8.00D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 1 0 0 Eigenvalues --- 0.00230 0.00237 0.01264 0.01310 0.02013 Eigenvalues --- 0.02681 0.02683 0.02774 0.03525 0.03815 Eigenvalues --- 0.05181 0.05210 0.05367 0.09837 0.09992 Eigenvalues --- 0.13184 0.14651 0.14999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16026 0.16308 0.21538 0.22000 Eigenvalues --- 0.22000 0.26046 0.28519 0.28683 0.36567 Eigenvalues --- 0.37006 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37252 0.37549 0.53930 Eigenvalues --- 0.60903 0.69090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-7.28002489D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72895 0.27105 Iteration 1 RMS(Cart)= 0.00456231 RMS(Int)= 0.00000964 Iteration 2 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 ClnCor: largest displacement from symmetrization is 3.94D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03531 0.00005 0.00013 -0.00005 0.00008 2.03539 R2 2.48621 0.00042 0.00055 -0.00048 0.00006 2.48627 R3 2.86221 0.00038 -0.00011 0.00020 0.00009 2.86230 R4 2.02570 -0.00008 0.00003 0.00003 0.00006 2.02576 R5 2.02867 0.00004 0.00003 0.00004 0.00008 2.02874 R6 2.05361 -0.00015 -0.00017 0.00012 -0.00005 2.05356 R7 2.05489 0.00016 0.00028 -0.00006 0.00022 2.05512 R8 2.90867 0.00031 -0.00006 0.00031 0.00025 2.90892 R9 2.05489 0.00016 0.00028 -0.00006 0.00022 2.05512 R10 2.05361 -0.00015 -0.00017 0.00012 -0.00005 2.05356 R11 2.86221 0.00038 -0.00011 0.00020 0.00009 2.86230 R12 2.03531 0.00005 0.00013 -0.00005 0.00008 2.03539 R13 2.48621 0.00042 0.00055 -0.00048 0.00006 2.48627 R14 2.02570 -0.00008 0.00003 0.00003 0.00006 2.02576 R15 2.02867 0.00004 0.00003 0.00004 0.00008 2.02874 A1 2.07503 -0.00021 0.00025 -0.00036 -0.00011 2.07492 A2 1.99164 -0.00046 -0.00046 -0.00068 -0.00114 1.99051 A3 2.21644 0.00066 0.00016 0.00101 0.00117 2.21761 A4 2.13824 0.00014 0.00013 0.00035 0.00048 2.13872 A5 2.11502 -0.00004 0.00038 -0.00035 0.00003 2.11505 A6 2.02971 -0.00009 -0.00047 0.00008 -0.00040 2.02931 A7 1.90643 -0.00014 -0.00060 -0.00045 -0.00105 1.90539 A8 1.87261 -0.00023 0.00092 0.00031 0.00123 1.87384 A9 2.03040 0.00066 0.00038 -0.00018 0.00020 2.03060 A10 1.85151 0.00004 -0.00062 0.00025 -0.00037 1.85114 A11 1.90981 -0.00026 -0.00020 -0.00058 -0.00078 1.90902 A12 1.88448 -0.00012 0.00004 0.00075 0.00079 1.88527 A13 1.88448 -0.00012 0.00004 0.00075 0.00079 1.88527 A14 1.90981 -0.00026 -0.00020 -0.00058 -0.00078 1.90902 A15 2.03040 0.00066 0.00038 -0.00018 0.00020 2.03060 A16 1.85151 0.00004 -0.00062 0.00025 -0.00037 1.85114 A17 1.87261 -0.00023 0.00092 0.00031 0.00123 1.87384 A18 1.90643 -0.00014 -0.00060 -0.00045 -0.00105 1.90539 A19 1.99164 -0.00046 -0.00046 -0.00068 -0.00114 1.99051 A20 2.21644 0.00066 0.00016 0.00101 0.00117 2.21761 A21 2.07503 -0.00021 0.00025 -0.00036 -0.00011 2.07492 A22 2.13824 0.00014 0.00013 0.00035 0.00048 2.13872 A23 2.11502 -0.00004 0.00038 -0.00035 0.00003 2.11505 A24 2.02971 -0.00009 -0.00047 0.00008 -0.00040 2.02931 D1 3.11665 0.00030 0.00283 0.00287 0.00570 3.12235 D2 -0.00163 -0.00007 0.00027 -0.00156 -0.00129 -0.00292 D3 -0.03874 0.00005 -0.00062 0.00032 -0.00030 -0.03904 D4 3.12616 -0.00032 -0.00318 -0.00411 -0.00729 3.11887 D5 -1.03252 0.00003 0.00117 -0.00376 -0.00259 -1.03511 D6 0.96721 -0.00011 0.00063 -0.00354 -0.00291 0.96431 D7 3.07865 0.00000 0.00165 -0.00246 -0.00081 3.07785 D8 2.12231 0.00026 0.00448 -0.00132 0.00316 2.12546 D9 -2.16114 0.00012 0.00394 -0.00110 0.00284 -2.15830 D10 -0.04970 0.00023 0.00496 -0.00002 0.00494 -0.04476 D11 -2.85012 0.00018 -0.00565 0.00695 0.00130 -2.84882 D12 -0.84233 0.00003 -0.00646 0.00734 0.00088 -0.84145 D13 1.32795 0.00013 -0.00714 0.00610 -0.00104 1.32691 D14 1.26278 0.00009 -0.00497 0.00819 0.00322 1.26600 D15 -3.01261 -0.00006 -0.00578 0.00858 0.00280 -3.00981 D16 -0.84233 0.00003 -0.00646 0.00734 0.00088 -0.84145 D17 -0.74501 0.00024 -0.00416 0.00780 0.00364 -0.74137 D18 1.26278 0.00009 -0.00497 0.00819 0.00322 1.26600 D19 -2.85012 0.00018 -0.00565 0.00695 0.00130 -2.84882 D20 3.07865 0.00000 0.00165 -0.00246 -0.00081 3.07785 D21 -0.04970 0.00023 0.00496 -0.00002 0.00494 -0.04476 D22 0.96721 -0.00011 0.00063 -0.00354 -0.00291 0.96431 D23 -2.16114 0.00012 0.00394 -0.00110 0.00284 -2.15830 D24 -1.03252 0.00003 0.00117 -0.00376 -0.00259 -1.03511 D25 2.12231 0.00026 0.00448 -0.00132 0.00316 2.12546 D26 -0.03874 0.00005 -0.00062 0.00032 -0.00030 -0.03904 D27 3.12616 -0.00032 -0.00318 -0.00411 -0.00729 3.11887 D28 3.11665 0.00030 0.00283 0.00287 0.00570 3.12235 D29 -0.00163 -0.00007 0.00027 -0.00156 -0.00129 -0.00292 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.012104 0.001800 NO RMS Displacement 0.004560 0.001200 NO Predicted change in Energy=-9.206632D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664251 -0.088924 0.049324 2 1 0 -2.576443 -0.657117 -0.022581 3 6 0 -1.547877 0.808042 1.004791 4 1 0 -0.660326 1.393589 1.140977 5 1 0 -2.343279 0.980955 1.704775 6 6 0 -0.644311 -0.421013 -1.020088 7 1 0 -0.386627 -1.474557 -0.952590 8 1 0 -1.130844 -0.291401 -1.984032 9 6 0 0.644311 0.421013 -1.020088 10 1 0 1.130844 0.291401 -1.984032 11 1 0 0.386627 1.474557 -0.952590 12 6 0 1.664251 0.088924 0.049324 13 1 0 2.576443 0.657117 -0.022581 14 6 0 1.547877 -0.808042 1.004791 15 1 0 0.660326 -1.393589 1.140977 16 1 0 2.343279 -0.980955 1.704775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077084 0.000000 3 C 1.315677 2.064009 0.000000 4 H 2.097001 3.038218 1.071987 0.000000 5 H 2.084763 2.391946 1.073565 1.822214 0.000000 6 C 1.514663 2.187213 2.535181 2.821921 3.503839 7 H 2.134510 2.515635 3.223368 3.561488 4.113346 8 H 2.111885 2.463899 3.211815 3.581377 4.086097 9 C 2.594828 3.539865 3.009254 2.705214 4.082169 10 H 3.477318 4.300112 4.046669 3.766801 5.113934 11 H 2.766660 3.766795 2.831588 2.342156 3.841565 12 C 3.333249 4.306418 3.427508 2.880541 4.426797 13 H 4.306418 5.317843 4.253033 3.517519 5.224203 14 C 3.427508 4.253033 3.492194 3.121200 4.339537 15 H 2.880541 3.517519 3.121200 3.084232 3.870139 16 H 4.426797 5.224203 4.339537 3.870139 5.080642 6 7 8 9 10 6 C 0.000000 7 H 1.086697 0.000000 8 H 1.087521 1.737121 0.000000 9 C 1.539335 2.158837 2.141938 0.000000 10 H 2.141938 2.546606 2.335571 1.087521 0.000000 11 H 2.158837 3.048802 2.546606 1.086697 1.737121 12 C 2.594828 2.766660 3.477318 1.514663 2.111885 13 H 3.539865 3.766795 4.300112 2.187213 2.463899 14 C 3.009254 2.831588 4.046669 2.535181 3.211815 15 H 2.705214 2.342156 3.766801 2.821921 3.581377 16 H 4.082169 3.841565 5.113934 3.503839 4.086097 11 12 13 14 15 11 H 0.000000 12 C 2.134510 0.000000 13 H 2.515635 1.077084 0.000000 14 C 3.223368 1.315677 2.064009 0.000000 15 H 3.561488 2.097001 3.038218 1.071987 0.000000 16 H 4.113346 2.084763 2.391946 1.073565 1.822214 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 -0.272132 1.644257 -0.045380 2 1 0 0.085936 2.657532 0.026525 3 6 0 -1.122884 1.337156 -1.000847 4 1 0 -1.503212 0.344200 -1.137033 5 1 0 -1.463287 2.076540 -1.700831 6 6 0 0.272132 0.719953 1.024032 7 1 0 1.356457 0.695574 0.956534 8 1 0 0.040630 1.167079 1.987976 9 6 0 -0.272132 -0.719953 1.024032 10 1 0 -0.040630 -1.167079 1.987976 11 1 0 -1.356457 -0.695574 0.956534 12 6 0 0.272132 -1.644257 -0.045380 13 1 0 -0.085936 -2.657532 0.026525 14 6 0 1.122884 -1.337156 -1.000847 15 1 0 1.503212 -0.344200 -1.137033 16 1 0 1.463287 -2.076540 -1.700831 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2896772 2.6112763 2.1689461 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 223.9029360053 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= 5.48D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 1 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000075 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (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) 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) = -231.687708463 A.U. after 8 cycles NFock= 8 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 -0.000083184 -0.000109638 -0.000066926 2 1 -0.000003885 -0.000059907 -0.000030715 3 6 -0.000112227 0.000354946 0.000087207 4 1 -0.000085203 -0.000014876 0.000033297 5 1 0.000013333 -0.000041067 0.000035345 6 6 0.000005851 -0.000068483 0.000037735 7 1 -0.000048139 0.000073287 -0.000082061 8 1 -0.000027615 0.000016879 -0.000013883 9 6 -0.000005851 0.000068483 0.000037735 10 1 0.000027615 -0.000016879 -0.000013883 11 1 0.000048139 -0.000073287 -0.000082061 12 6 0.000083184 0.000109638 -0.000066926 13 1 0.000003885 0.000059907 -0.000030715 14 6 0.000112227 -0.000354946 0.000087207 15 1 0.000085203 0.000014876 0.000033297 16 1 -0.000013333 0.000041067 0.000035345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354946 RMS 0.000093020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500285 RMS 0.000160622 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 DE= -1.06D-05 DEPred=-9.21D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 7.1352D-01 5.6405D-02 Trust test= 1.15D+00 RLast= 1.88D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00237 0.00284 0.01205 0.01265 0.01875 Eigenvalues --- 0.02681 0.02682 0.02813 0.03524 0.04468 Eigenvalues --- 0.05208 0.05217 0.05484 0.09839 0.09963 Eigenvalues --- 0.13184 0.14642 0.15013 0.15806 0.15998 Eigenvalues --- 0.16000 0.16000 0.16145 0.20768 0.21999 Eigenvalues --- 0.22000 0.26037 0.28519 0.28631 0.36344 Eigenvalues --- 0.36844 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37272 0.37574 0.46146 Eigenvalues --- 0.53930 0.65255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.99336608D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24211 -0.19804 -0.04406 Iteration 1 RMS(Cart)= 0.00489746 RMS(Int)= 0.00000851 Iteration 2 RMS(Cart)= 0.00001190 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 ClnCor: largest displacement from symmetrization is 2.86D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03539 0.00004 0.00000 0.00012 0.00012 2.03551 R2 2.48627 0.00030 -0.00007 0.00046 0.00039 2.48666 R3 2.86230 0.00025 0.00004 0.00019 0.00023 2.86253 R4 2.02576 -0.00007 0.00001 0.00000 0.00001 2.02577 R5 2.02874 0.00001 0.00001 0.00001 0.00002 2.02877 R6 2.05356 -0.00009 0.00002 -0.00015 -0.00013 2.05343 R7 2.05512 0.00003 0.00001 0.00000 0.00001 2.05513 R8 2.90892 0.00020 0.00007 0.00041 0.00048 2.90940 R9 2.05512 0.00003 0.00001 0.00000 0.00001 2.05513 R10 2.05356 -0.00009 0.00002 -0.00015 -0.00013 2.05343 R11 2.86230 0.00025 0.00004 0.00019 0.00023 2.86253 R12 2.03539 0.00004 0.00000 0.00012 0.00012 2.03551 R13 2.48627 0.00030 -0.00007 0.00046 0.00039 2.48666 R14 2.02576 -0.00007 0.00001 0.00000 0.00001 2.02577 R15 2.02874 0.00001 0.00001 0.00001 0.00002 2.02877 A1 2.07492 -0.00013 -0.00007 0.00002 -0.00005 2.07486 A2 1.99051 -0.00023 -0.00020 -0.00076 -0.00097 1.98954 A3 2.21761 0.00036 0.00026 0.00073 0.00099 2.21861 A4 2.13872 0.00008 0.00009 0.00036 0.00045 2.13917 A5 2.11505 -0.00004 -0.00005 -0.00015 -0.00020 2.11485 A6 2.02931 -0.00003 -0.00002 -0.00024 -0.00026 2.02905 A7 1.90539 -0.00005 -0.00016 -0.00018 -0.00034 1.90505 A8 1.87384 -0.00026 0.00015 -0.00019 -0.00004 1.87380 A9 2.03060 0.00050 -0.00001 0.00045 0.00044 2.03104 A10 1.85114 0.00004 0.00001 -0.00052 -0.00050 1.85063 A11 1.90902 -0.00018 -0.00016 0.00041 0.00025 1.90927 A12 1.88527 -0.00008 0.00018 -0.00008 0.00010 1.88538 A13 1.88527 -0.00008 0.00018 -0.00008 0.00010 1.88538 A14 1.90902 -0.00018 -0.00016 0.00041 0.00025 1.90927 A15 2.03060 0.00050 -0.00001 0.00045 0.00044 2.03104 A16 1.85114 0.00004 0.00001 -0.00052 -0.00050 1.85063 A17 1.87384 -0.00026 0.00015 -0.00019 -0.00004 1.87380 A18 1.90539 -0.00005 -0.00016 -0.00018 -0.00034 1.90505 A19 1.99051 -0.00023 -0.00020 -0.00076 -0.00097 1.98954 A20 2.21761 0.00036 0.00026 0.00073 0.00099 2.21861 A21 2.07492 -0.00013 -0.00007 0.00002 -0.00005 2.07486 A22 2.13872 0.00008 0.00009 0.00036 0.00045 2.13917 A23 2.11505 -0.00004 -0.00005 -0.00015 -0.00020 2.11485 A24 2.02931 -0.00003 -0.00002 -0.00024 -0.00026 2.02905 D1 3.12235 0.00003 0.00092 -0.00009 0.00083 3.12318 D2 -0.00292 0.00007 -0.00036 0.00233 0.00197 -0.00095 D3 -0.03904 -0.00002 0.00003 -0.00079 -0.00076 -0.03980 D4 3.11887 0.00002 -0.00125 0.00163 0.00038 3.11926 D5 -1.03511 0.00012 -0.00082 0.00647 0.00565 -1.02946 D6 0.96431 0.00000 -0.00081 0.00568 0.00487 0.96918 D7 3.07785 0.00003 -0.00046 0.00573 0.00527 3.08311 D8 2.12546 0.00016 0.00004 0.00714 0.00717 2.13264 D9 -2.15830 0.00005 0.00005 0.00634 0.00639 -2.15191 D10 -0.04476 0.00007 0.00039 0.00639 0.00678 -0.03798 D11 -2.84882 0.00015 0.00123 -0.00211 -0.00087 -2.84970 D12 -0.84145 0.00006 0.00126 -0.00255 -0.00129 -0.84273 D13 1.32691 0.00021 0.00091 -0.00210 -0.00119 1.32572 D14 1.26600 -0.00001 0.00159 -0.00255 -0.00097 1.26504 D15 -3.00981 -0.00010 0.00162 -0.00299 -0.00138 -3.01119 D16 -0.84145 0.00006 0.00126 -0.00255 -0.00129 -0.84273 D17 -0.74137 0.00008 0.00156 -0.00211 -0.00055 -0.74193 D18 1.26600 -0.00001 0.00159 -0.00255 -0.00097 1.26504 D19 -2.84882 0.00015 0.00123 -0.00211 -0.00087 -2.84970 D20 3.07785 0.00003 -0.00046 0.00573 0.00527 3.08311 D21 -0.04476 0.00007 0.00039 0.00639 0.00678 -0.03798 D22 0.96431 0.00000 -0.00081 0.00568 0.00487 0.96918 D23 -2.15830 0.00005 0.00005 0.00634 0.00639 -2.15191 D24 -1.03511 0.00012 -0.00082 0.00647 0.00565 -1.02946 D25 2.12546 0.00016 0.00004 0.00714 0.00717 2.13264 D26 -0.03904 -0.00002 0.00003 -0.00079 -0.00076 -0.03980 D27 3.11887 0.00002 -0.00125 0.00163 0.00038 3.11926 D28 3.12235 0.00003 0.00092 -0.00009 0.00083 3.12318 D29 -0.00292 0.00007 -0.00036 0.00233 0.00197 -0.00095 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.016800 0.001800 NO RMS Displacement 0.004897 0.001200 NO Predicted change in Energy=-3.716529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664570 -0.088441 0.050670 2 1 0 -2.574781 -0.660157 -0.019361 3 6 0 -1.551631 0.812523 1.003066 4 1 0 -0.666697 1.402479 1.137264 5 1 0 -2.347253 0.983709 1.703244 6 6 0 -0.644805 -0.420486 -1.019093 7 1 0 -0.388350 -1.474303 -0.952310 8 1 0 -1.131448 -0.290268 -1.982906 9 6 0 0.644805 0.420486 -1.019093 10 1 0 1.131448 0.290268 -1.982906 11 1 0 0.388350 1.474303 -0.952310 12 6 0 1.664570 0.088441 0.050670 13 1 0 2.574781 0.660157 -0.019361 14 6 0 1.551631 -0.812523 1.003066 15 1 0 0.666697 -1.402479 1.137264 16 1 0 2.347253 -0.983709 1.703244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077147 0.000000 3 C 1.315883 2.064214 0.000000 4 H 2.097446 3.038590 1.071991 0.000000 5 H 2.084841 2.391952 1.073577 1.822078 0.000000 6 C 1.514783 2.186712 2.536094 2.823749 3.504456 7 H 2.134319 2.512708 3.225878 3.566464 4.114740 8 H 2.111962 2.464860 3.210721 3.580062 4.085205 9 C 2.595499 3.540196 3.011171 2.708177 4.084207 10 H 3.478013 4.300575 4.048171 3.769058 5.115654 11 H 2.768144 3.769145 2.832839 2.341923 3.843979 12 C 3.333837 4.305508 3.431516 2.888285 4.430263 13 H 4.305508 5.316127 4.253921 3.520796 5.224793 14 C 3.431516 4.253921 3.503000 3.137710 4.349482 15 H 2.888285 3.520796 3.137710 3.105758 3.885630 16 H 4.430263 5.224793 4.349482 3.885630 5.090100 6 7 8 9 10 6 C 0.000000 7 H 1.086627 0.000000 8 H 1.087526 1.736738 0.000000 9 C 1.539587 2.159188 2.142238 0.000000 10 H 2.142238 2.546689 2.336177 1.087526 0.000000 11 H 2.159188 3.049186 2.546689 1.086627 1.736738 12 C 2.595499 2.768144 3.478013 1.514783 2.111962 13 H 3.540196 3.769145 4.300575 2.186712 2.464860 14 C 3.011171 2.832839 4.048171 2.536094 3.210721 15 H 2.708177 2.341923 3.769058 2.823749 3.580062 16 H 4.084207 3.843979 5.115654 3.504456 4.085205 11 12 13 14 15 11 H 0.000000 12 C 2.134319 0.000000 13 H 2.512708 1.077147 0.000000 14 C 3.225878 1.315883 2.064214 0.000000 15 H 3.566464 2.097446 3.038590 1.071991 0.000000 16 H 4.114740 2.084841 2.391952 1.073577 1.822078 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 -0.271864 1.644599 -0.046592 2 1 0 0.090568 2.656520 0.023439 3 6 0 -1.127411 1.340409 -0.998988 4 1 0 -1.513096 0.349247 -1.133186 5 1 0 -1.465812 2.080547 -1.699166 6 6 0 0.271864 0.720189 1.023171 7 1 0 1.356179 0.696536 0.956388 8 1 0 0.039967 1.167404 1.986984 9 6 0 -0.271864 -0.720189 1.023171 10 1 0 -0.039967 -1.167404 1.986984 11 1 0 -1.356179 -0.696536 0.956388 12 6 0 0.271864 -1.644599 -0.046592 13 1 0 -0.090568 -2.656520 0.023439 14 6 0 1.127411 -1.340409 -0.998988 15 1 0 1.513096 -0.349247 -1.133186 16 1 0 1.465812 -2.080547 -1.699166 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2911960 2.6033303 2.1662988 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 223.8113926930 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= 5.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 1 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000019 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (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) 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) = -231.687713648 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 -0.000115860 0.000085583 -0.000040193 2 1 0.000021996 -0.000048306 0.000057942 3 6 -0.000027918 0.000034490 -0.000051351 4 1 -0.000034837 -0.000040544 -0.000004027 5 1 -0.000004372 -0.000004308 -0.000012780 6 6 0.000132179 0.000028687 0.000117592 7 1 0.000009443 0.000048736 -0.000046772 8 1 -0.000030126 0.000060976 -0.000020410 9 6 -0.000132179 -0.000028687 0.000117592 10 1 0.000030126 -0.000060976 -0.000020410 11 1 -0.000009443 -0.000048736 -0.000046772 12 6 0.000115860 -0.000085583 -0.000040193 13 1 -0.000021996 0.000048306 0.000057942 14 6 0.000027918 -0.000034490 -0.000051351 15 1 0.000034837 0.000040544 -0.000004027 16 1 0.000004372 0.000004308 -0.000012780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132179 RMS 0.000057022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258827 RMS 0.000068456 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 DE= -5.18D-06 DEPred=-3.72D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 7.1352D-01 6.5095D-02 Trust test= 1.40D+00 RLast= 2.17D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00234 0.00237 0.01028 0.01265 0.02004 Eigenvalues --- 0.02681 0.02682 0.02946 0.03521 0.04236 Eigenvalues --- 0.05154 0.05206 0.05236 0.09845 0.10096 Eigenvalues --- 0.13187 0.14612 0.15038 0.15998 0.16000 Eigenvalues --- 0.16000 0.16078 0.16233 0.21998 0.22001 Eigenvalues --- 0.22095 0.25880 0.28519 0.29095 0.35839 Eigenvalues --- 0.36728 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37245 0.37260 0.37660 0.38797 Eigenvalues --- 0.53930 0.67611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-7.70066127D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59313 -0.51578 -0.01593 -0.06142 Iteration 1 RMS(Cart)= 0.00604788 RMS(Int)= 0.00001494 Iteration 2 RMS(Cart)= 0.00002156 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 2.62D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03551 0.00000 0.00005 0.00000 0.00005 2.03556 R2 2.48666 -0.00006 0.00011 -0.00026 -0.00015 2.48651 R3 2.86253 0.00008 0.00017 -0.00005 0.00011 2.86264 R4 2.02577 -0.00005 0.00000 -0.00008 -0.00007 2.02570 R5 2.02877 -0.00001 0.00001 -0.00003 -0.00002 2.02875 R6 2.05343 -0.00005 -0.00004 -0.00015 -0.00020 2.05323 R7 2.05513 0.00004 -0.00004 0.00014 0.00010 2.05523 R8 2.90940 -0.00005 0.00031 -0.00052 -0.00021 2.90919 R9 2.05513 0.00004 -0.00004 0.00014 0.00010 2.05523 R10 2.05343 -0.00005 -0.00004 -0.00015 -0.00020 2.05323 R11 2.86253 0.00008 0.00017 -0.00005 0.00011 2.86264 R12 2.03551 0.00000 0.00005 0.00000 0.00005 2.03556 R13 2.48666 -0.00006 0.00011 -0.00026 -0.00015 2.48651 R14 2.02577 -0.00005 0.00000 -0.00008 -0.00007 2.02570 R15 2.02877 -0.00001 0.00001 -0.00003 -0.00002 2.02875 A1 2.07486 -0.00005 -0.00010 0.00004 -0.00005 2.07481 A2 1.98954 -0.00002 -0.00056 0.00038 -0.00018 1.98936 A3 2.21861 0.00006 0.00064 -0.00040 0.00024 2.21884 A4 2.13917 0.00000 0.00027 -0.00020 0.00008 2.13925 A5 2.11485 -0.00001 -0.00020 0.00006 -0.00015 2.11470 A6 2.02905 0.00001 -0.00008 0.00016 0.00008 2.02913 A7 1.90505 0.00000 -0.00014 0.00027 0.00013 1.90518 A8 1.87380 -0.00014 -0.00014 -0.00027 -0.00041 1.87339 A9 2.03104 0.00026 0.00019 0.00035 0.00053 2.03157 A10 1.85063 0.00004 -0.00019 0.00015 -0.00004 1.85059 A11 1.90927 -0.00012 0.00013 -0.00008 0.00005 1.90932 A12 1.88538 -0.00005 0.00011 -0.00044 -0.00033 1.88505 A13 1.88538 -0.00005 0.00011 -0.00044 -0.00033 1.88505 A14 1.90927 -0.00012 0.00013 -0.00008 0.00005 1.90932 A15 2.03104 0.00026 0.00019 0.00035 0.00053 2.03157 A16 1.85063 0.00004 -0.00019 0.00015 -0.00004 1.85059 A17 1.87380 -0.00014 -0.00014 -0.00027 -0.00041 1.87339 A18 1.90505 0.00000 -0.00014 0.00027 0.00013 1.90518 A19 1.98954 -0.00002 -0.00056 0.00038 -0.00018 1.98936 A20 2.21861 0.00006 0.00064 -0.00040 0.00024 2.21884 A21 2.07486 -0.00005 -0.00010 0.00004 -0.00005 2.07481 A22 2.13917 0.00000 0.00027 -0.00020 0.00008 2.13925 A23 2.11485 -0.00001 -0.00020 0.00006 -0.00015 2.11470 A24 2.02905 0.00001 -0.00008 0.00016 0.00008 2.02913 D1 3.12318 -0.00001 0.00029 -0.00052 -0.00023 3.12296 D2 -0.00095 -0.00001 0.00101 -0.00205 -0.00104 -0.00198 D3 -0.03980 -0.00001 -0.00033 0.00029 -0.00004 -0.03984 D4 3.11926 0.00000 0.00038 -0.00123 -0.00085 3.11841 D5 -1.02946 0.00006 0.00289 0.00619 0.00908 -1.02038 D6 0.96918 0.00003 0.00252 0.00635 0.00888 0.97806 D7 3.08311 0.00003 0.00269 0.00581 0.00849 3.09161 D8 2.13264 0.00006 0.00348 0.00541 0.00889 2.14153 D9 -2.15191 0.00003 0.00312 0.00558 0.00870 -2.14322 D10 -0.03798 0.00003 0.00328 0.00503 0.00831 -0.02967 D11 -2.84970 0.00007 0.00086 -0.00330 -0.00244 -2.85213 D12 -0.84273 0.00003 0.00077 -0.00340 -0.00263 -0.84537 D13 1.32572 0.00013 0.00083 -0.00284 -0.00201 1.32371 D14 1.26504 -0.00002 0.00080 -0.00386 -0.00306 1.26198 D15 -3.01119 -0.00006 0.00071 -0.00397 -0.00326 -3.01444 D16 -0.84273 0.00003 0.00077 -0.00340 -0.00263 -0.84537 D17 -0.74193 0.00002 0.00090 -0.00376 -0.00286 -0.74479 D18 1.26504 -0.00002 0.00080 -0.00386 -0.00306 1.26198 D19 -2.84970 0.00007 0.00086 -0.00330 -0.00244 -2.85213 D20 3.08311 0.00003 0.00269 0.00581 0.00849 3.09161 D21 -0.03798 0.00003 0.00328 0.00503 0.00831 -0.02967 D22 0.96918 0.00003 0.00252 0.00635 0.00888 0.97806 D23 -2.15191 0.00003 0.00312 0.00558 0.00870 -2.14322 D24 -1.02946 0.00006 0.00289 0.00619 0.00908 -1.02038 D25 2.13264 0.00006 0.00348 0.00541 0.00889 2.14153 D26 -0.03980 -0.00001 -0.00033 0.00029 -0.00004 -0.03984 D27 3.11926 0.00000 0.00038 -0.00123 -0.00085 3.11841 D28 3.12318 -0.00001 0.00029 -0.00052 -0.00023 3.12296 D29 -0.00095 -0.00001 0.00101 -0.00205 -0.00104 -0.00198 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.019308 0.001800 NO RMS Displacement 0.006047 0.001200 NO Predicted change in Energy=-2.176843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664546 -0.088342 0.052608 2 1 0 -2.571741 -0.665390 -0.013044 3 6 0 -1.554748 0.817375 1.000742 4 1 0 -0.672836 1.412697 1.130761 5 1 0 -2.350380 0.987772 1.701086 6 6 0 -0.645148 -0.419860 -1.017754 7 1 0 -0.389687 -1.473915 -0.952644 8 1 0 -1.132186 -0.287813 -1.981180 9 6 0 0.645148 0.419860 -1.017754 10 1 0 1.132186 0.287813 -1.981180 11 1 0 0.389687 1.473915 -0.952644 12 6 0 1.664546 0.088342 0.052608 13 1 0 2.571741 0.665390 -0.013044 14 6 0 1.554748 -0.817375 1.000742 15 1 0 0.672836 -1.412697 1.130761 16 1 0 2.350380 -0.987772 1.701086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077172 0.000000 3 C 1.315803 2.064130 0.000000 4 H 2.097385 3.038516 1.071952 0.000000 5 H 2.084676 2.391692 1.073568 1.822083 0.000000 6 C 1.514844 2.186662 2.536228 2.824031 3.504474 7 H 2.134387 2.509566 3.228481 3.571173 4.116613 8 H 2.111750 2.467478 3.208093 3.575879 4.082916 9 C 2.595887 3.540563 3.011957 2.709045 4.085071 10 H 3.478432 4.301306 4.048692 3.769303 5.116375 11 H 2.769667 3.772206 2.833300 2.339505 3.845333 12 C 3.333777 4.303319 3.434283 2.894768 4.432390 13 H 4.303319 5.312852 4.251914 3.520517 5.222016 14 C 3.434283 4.251914 3.513028 3.154719 4.358791 15 H 2.894768 3.520517 3.154719 3.129486 3.902225 16 H 4.432390 5.222016 4.358791 3.902225 5.099011 6 7 8 9 10 6 C 0.000000 7 H 1.086522 0.000000 8 H 1.087581 1.736672 0.000000 9 C 1.539478 2.159052 2.141939 0.000000 10 H 2.141939 2.545126 2.336391 1.087581 0.000000 11 H 2.159052 3.049119 2.545126 1.086522 1.736672 12 C 2.595887 2.769667 3.478432 1.514844 2.111750 13 H 3.540563 3.772206 4.301306 2.186662 2.467478 14 C 3.011957 2.833300 4.048692 2.536228 3.208093 15 H 2.709045 2.339505 3.769303 2.824031 3.575879 16 H 4.085071 3.845333 5.116375 3.504474 4.082916 11 12 13 14 15 11 H 0.000000 12 C 2.134387 0.000000 13 H 2.509566 1.077172 0.000000 14 C 3.228481 1.315803 2.064130 0.000000 15 H 3.571173 2.097385 3.038516 1.071952 0.000000 16 H 4.116613 2.084676 2.391692 1.073568 1.822083 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 -0.271416 1.644643 -0.048323 2 1 0 0.097204 2.654647 0.017329 3 6 0 -1.132379 1.342780 -0.996457 4 1 0 -1.524280 0.353543 -1.126476 5 1 0 -1.469769 2.083209 -1.696801 6 6 0 0.271416 0.720300 1.022039 7 1 0 1.355742 0.697313 0.956929 8 1 0 0.037793 1.167584 1.985465 9 6 0 -0.271416 -0.720300 1.022039 10 1 0 -0.037793 -1.167584 1.985465 11 1 0 -1.355742 -0.697313 0.956929 12 6 0 0.271416 -1.644643 -0.048323 13 1 0 -0.097204 -2.654647 0.017329 14 6 0 1.132379 -1.342780 -0.996457 15 1 0 1.524280 -0.353543 -1.126476 16 1 0 1.469769 -2.083209 -1.696801 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2945568 2.5963648 2.1651745 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 223.7603910789 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= 5.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 1 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000080 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (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) 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) = -231.687715954 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 -0.000031203 -0.000060672 -0.000048199 2 1 0.000011735 0.000001619 0.000018956 3 6 -0.000030245 0.000073813 -0.000053382 4 1 0.000010887 -0.000029530 0.000021339 5 1 0.000022511 -0.000009058 0.000022093 6 6 0.000087898 0.000044041 0.000092621 7 1 0.000001899 -0.000001714 -0.000026336 8 1 -0.000012970 0.000020850 -0.000027093 9 6 -0.000087898 -0.000044041 0.000092621 10 1 0.000012970 -0.000020850 -0.000027093 11 1 -0.000001899 0.000001714 -0.000026336 12 6 0.000031203 0.000060672 -0.000048199 13 1 -0.000011735 -0.000001619 0.000018956 14 6 0.000030245 -0.000073813 -0.000053382 15 1 -0.000010887 0.000029530 0.000021339 16 1 -0.000022511 0.000009058 0.000022093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092621 RMS 0.000040566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072181 RMS 0.000021121 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 4 3 5 6 7 8 9 10 DE= -2.31D-06 DEPred=-2.18D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 7.1352D-01 9.4251D-02 Trust test= 1.06D+00 RLast= 3.14D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00194 0.00237 0.01024 0.01266 0.01930 Eigenvalues --- 0.02681 0.02682 0.02926 0.03517 0.04361 Eigenvalues --- 0.05004 0.05206 0.05250 0.09850 0.10100 Eigenvalues --- 0.13191 0.14607 0.15094 0.15998 0.16000 Eigenvalues --- 0.16000 0.16073 0.16337 0.21999 0.22001 Eigenvalues --- 0.22012 0.25783 0.28519 0.28946 0.35918 Eigenvalues --- 0.36876 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.37367 0.37577 0.39015 Eigenvalues --- 0.53930 0.68801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.39329030D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15053 -0.11032 -0.18561 0.10960 0.03580 Iteration 1 RMS(Cart)= 0.00105928 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 ClnCor: largest displacement from symmetrization is 9.81D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03556 -0.00001 0.00002 -0.00005 -0.00004 2.03552 R2 2.48651 0.00002 0.00006 -0.00002 0.00004 2.48655 R3 2.86264 -0.00002 0.00000 -0.00005 -0.00006 2.86258 R4 2.02570 0.00000 -0.00002 0.00000 -0.00002 2.02568 R5 2.02875 0.00000 -0.00001 0.00000 -0.00001 2.02874 R6 2.05323 0.00000 -0.00005 0.00002 -0.00003 2.05320 R7 2.05523 0.00003 0.00002 0.00010 0.00012 2.05535 R8 2.90919 -0.00007 -0.00006 -0.00024 -0.00030 2.90889 R9 2.05523 0.00003 0.00002 0.00010 0.00012 2.05535 R10 2.05323 0.00000 -0.00005 0.00002 -0.00003 2.05320 R11 2.86264 -0.00002 0.00000 -0.00005 -0.00006 2.86258 R12 2.03556 -0.00001 0.00002 -0.00005 -0.00004 2.03552 R13 2.48651 0.00002 0.00006 -0.00002 0.00004 2.48655 R14 2.02570 0.00000 -0.00002 0.00000 -0.00002 2.02568 R15 2.02875 0.00000 -0.00001 0.00000 -0.00001 2.02874 A1 2.07481 0.00002 0.00004 0.00002 0.00006 2.07487 A2 1.98936 0.00004 0.00004 0.00015 0.00019 1.98955 A3 2.21884 -0.00005 -0.00007 -0.00018 -0.00026 2.21859 A4 2.13925 -0.00001 -0.00002 -0.00007 -0.00010 2.13915 A5 2.11470 0.00002 0.00002 0.00012 0.00014 2.11484 A6 2.02913 -0.00001 0.00000 -0.00006 -0.00006 2.02906 A7 1.90518 0.00001 0.00008 0.00012 0.00019 1.90537 A8 1.87339 -0.00001 -0.00012 0.00003 -0.00009 1.87330 A9 2.03157 0.00002 0.00012 0.00004 0.00016 2.03174 A10 1.85059 0.00000 -0.00005 -0.00002 -0.00008 1.85052 A11 1.90932 -0.00001 0.00011 -0.00008 0.00003 1.90935 A12 1.88505 -0.00001 -0.00015 -0.00009 -0.00025 1.88480 A13 1.88505 -0.00001 -0.00015 -0.00009 -0.00025 1.88480 A14 1.90932 -0.00001 0.00011 -0.00008 0.00003 1.90935 A15 2.03157 0.00002 0.00012 0.00004 0.00016 2.03174 A16 1.85059 0.00000 -0.00005 -0.00002 -0.00008 1.85052 A17 1.87339 -0.00001 -0.00012 0.00003 -0.00009 1.87330 A18 1.90518 0.00001 0.00008 0.00012 0.00019 1.90537 A19 1.98936 0.00004 0.00004 0.00015 0.00019 1.98955 A20 2.21884 -0.00005 -0.00007 -0.00018 -0.00026 2.21859 A21 2.07481 0.00002 0.00004 0.00002 0.00006 2.07487 A22 2.13925 -0.00001 -0.00002 -0.00007 -0.00010 2.13915 A23 2.11470 0.00002 0.00002 0.00012 0.00014 2.11484 A24 2.02913 -0.00001 0.00000 -0.00006 -0.00006 2.02906 D1 3.12296 -0.00003 -0.00046 -0.00034 -0.00080 3.12216 D2 -0.00198 0.00002 0.00015 0.00047 0.00062 -0.00136 D3 -0.03984 -0.00003 -0.00008 -0.00115 -0.00123 -0.04107 D4 3.11841 0.00003 0.00053 -0.00033 0.00019 3.11860 D5 -1.02038 0.00001 0.00213 -0.00013 0.00199 -1.01839 D6 0.97806 0.00001 0.00204 -0.00009 0.00195 0.98001 D7 3.09161 0.00000 0.00183 -0.00016 0.00167 3.09327 D8 2.14153 0.00000 0.00176 0.00064 0.00240 2.14393 D9 -2.14322 0.00001 0.00167 0.00069 0.00236 -2.14086 D10 -0.02967 -0.00001 0.00146 0.00062 0.00208 -0.02759 D11 -2.85213 0.00001 -0.00134 0.00001 -0.00132 -2.85346 D12 -0.84537 0.00000 -0.00143 -0.00010 -0.00153 -0.84690 D13 1.32371 0.00001 -0.00114 0.00002 -0.00112 1.32258 D14 1.26198 -0.00001 -0.00162 -0.00011 -0.00173 1.26024 D15 -3.01444 -0.00002 -0.00172 -0.00023 -0.00194 -3.01639 D16 -0.84537 0.00000 -0.00143 -0.00010 -0.00153 -0.84690 D17 -0.74479 0.00000 -0.00153 0.00001 -0.00152 -0.74631 D18 1.26198 -0.00001 -0.00162 -0.00011 -0.00173 1.26024 D19 -2.85213 0.00001 -0.00134 0.00001 -0.00132 -2.85346 D20 3.09161 0.00000 0.00183 -0.00016 0.00167 3.09327 D21 -0.02967 -0.00001 0.00146 0.00062 0.00208 -0.02759 D22 0.97806 0.00001 0.00204 -0.00009 0.00195 0.98001 D23 -2.14322 0.00001 0.00167 0.00069 0.00236 -2.14086 D24 -1.02038 0.00001 0.00213 -0.00013 0.00199 -1.01839 D25 2.14153 0.00000 0.00176 0.00064 0.00240 2.14393 D26 -0.03984 -0.00003 -0.00008 -0.00115 -0.00123 -0.04107 D27 3.11841 0.00003 0.00053 -0.00033 0.00019 3.11860 D28 3.12296 -0.00003 -0.00046 -0.00034 -0.00080 3.12216 D29 -0.00198 0.00002 0.00015 0.00047 0.00062 -0.00136 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002803 0.001800 NO RMS Displacement 0.001059 0.001200 YES Predicted change in Energy=-1.979716D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664298 -0.088690 0.053081 2 1 0 -2.570953 -0.666664 -0.011560 3 6 0 -1.554835 0.818087 1.000268 4 1 0 -0.673100 1.413805 1.129590 5 1 0 -2.349945 0.988159 1.701276 6 6 0 -0.645156 -0.419702 -1.017640 7 1 0 -0.389883 -1.473845 -0.953525 8 1 0 -1.132402 -0.286779 -1.980913 9 6 0 0.645156 0.419702 -1.017640 10 1 0 1.132402 0.286779 -1.980913 11 1 0 0.389883 1.473845 -0.953525 12 6 0 1.664298 0.088690 0.053081 13 1 0 2.570953 0.666664 -0.011560 14 6 0 1.554835 -0.818087 1.000268 15 1 0 0.673100 -1.413805 1.129590 16 1 0 2.349945 -0.988159 1.701276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077153 0.000000 3 C 1.315823 2.064166 0.000000 4 H 2.097340 3.038490 1.071942 0.000000 5 H 2.084769 2.391881 1.073563 1.822034 0.000000 6 C 1.514814 2.186751 2.536058 2.823672 3.504409 7 H 2.134489 2.509165 3.229145 3.571849 4.117193 8 H 2.111701 2.468216 3.207276 3.574657 4.082449 9 C 2.595859 3.540586 3.011748 2.708624 4.084885 10 H 3.478453 4.301424 4.048576 3.768986 5.116365 11 H 2.770276 3.773013 2.833594 2.339425 3.845844 12 C 3.333318 4.302568 3.433948 2.894518 4.431674 13 H 4.302568 5.311965 4.250748 3.519138 5.220384 14 C 3.433948 4.250748 3.513846 3.156226 4.359041 15 H 2.894518 3.519138 3.156226 3.131714 3.903211 16 H 4.431674 5.220384 4.359041 3.903211 5.098509 6 7 8 9 10 6 C 0.000000 7 H 1.086506 0.000000 8 H 1.087645 1.736660 0.000000 9 C 1.539320 2.158920 2.141664 0.000000 10 H 2.141664 2.544145 2.336302 1.087645 0.000000 11 H 2.158920 3.049084 2.544145 1.086506 1.736660 12 C 2.595859 2.770276 3.478453 1.514814 2.111701 13 H 3.540586 3.773013 4.301424 2.186751 2.468216 14 C 3.011748 2.833594 4.048576 2.536058 3.207276 15 H 2.708624 2.339425 3.768986 2.823672 3.574657 16 H 4.084885 3.845844 5.116365 3.504409 4.082449 11 12 13 14 15 11 H 0.000000 12 C 2.134489 0.000000 13 H 2.509165 1.077153 0.000000 14 C 3.229145 1.315823 2.064166 0.000000 15 H 3.571849 2.097340 3.038490 1.071942 0.000000 16 H 4.117193 2.084769 2.391881 1.073563 1.822034 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 -0.271187 1.644448 -0.048771 2 1 0 0.098353 2.654161 0.015870 3 6 0 -1.133228 1.342599 -0.995959 4 1 0 -1.525454 0.353411 -1.125281 5 1 0 -1.470261 2.082554 -1.696967 6 6 0 0.271187 0.720301 1.021950 7 1 0 1.355562 0.697624 0.957835 8 1 0 0.036621 1.167577 1.985222 9 6 0 -0.271187 -0.720301 1.021950 10 1 0 -0.036621 -1.167577 1.985222 11 1 0 -1.355562 -0.697624 0.957835 12 6 0 0.271187 -1.644448 -0.048771 13 1 0 -0.098353 -2.654161 0.015870 14 6 0 1.133228 -1.342599 -0.995959 15 1 0 1.525454 -0.353411 -1.125281 16 1 0 1.470261 -2.082554 -1.696967 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2946082 2.5961967 2.1656064 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 223.7648213399 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= 5.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 1 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000073 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (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) 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) = -231.687716154 A.U. after 8 cycles NFock= 8 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 -0.000017466 0.000015358 -0.000024625 2 1 0.000003942 -0.000000973 0.000004765 3 6 0.000011913 -0.000030832 0.000010183 4 1 -0.000001209 0.000009903 -0.000004722 5 1 0.000000705 0.000005696 -0.000001841 6 6 0.000016667 -0.000001012 0.000023022 7 1 -0.000003780 -0.000010453 -0.000007345 8 1 -0.000006270 0.000001344 0.000000563 9 6 -0.000016667 0.000001012 0.000023022 10 1 0.000006270 -0.000001344 0.000000563 11 1 0.000003780 0.000010453 -0.000007345 12 6 0.000017466 -0.000015358 -0.000024625 13 1 -0.000003942 0.000000973 0.000004765 14 6 -0.000011913 0.000030832 0.000010183 15 1 0.000001209 -0.000009903 -0.000004722 16 1 -0.000000705 -0.000005696 -0.000001841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030832 RMS 0.000012194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013446 RMS 0.000005566 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 4 3 5 6 7 8 9 10 11 DE= -2.00D-07 DEPred=-1.98D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 8.93D-03 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00181 0.00237 0.01023 0.01265 0.02242 Eigenvalues --- 0.02681 0.02682 0.02952 0.03516 0.04367 Eigenvalues --- 0.05174 0.05207 0.05296 0.09851 0.10178 Eigenvalues --- 0.13192 0.14610 0.15069 0.15998 0.16000 Eigenvalues --- 0.16000 0.16011 0.16267 0.21166 0.21999 Eigenvalues --- 0.22001 0.25129 0.28519 0.28947 0.35819 Eigenvalues --- 0.36805 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37278 0.37626 0.39153 Eigenvalues --- 0.53930 0.69122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.11211771D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85786 0.19946 -0.10180 0.02171 0.02277 Iteration 1 RMS(Cart)= 0.00021308 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 6.93D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03552 0.00000 0.00000 -0.00001 -0.00001 2.03551 R2 2.48655 -0.00001 -0.00003 0.00002 -0.00001 2.48654 R3 2.86258 -0.00001 0.00000 -0.00004 -0.00003 2.86255 R4 2.02568 0.00000 0.00000 0.00001 0.00001 2.02568 R5 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R6 2.05320 0.00001 0.00000 0.00002 0.00002 2.05322 R7 2.05535 0.00000 -0.00002 0.00003 0.00002 2.05537 R8 2.90889 0.00000 0.00000 0.00000 0.00000 2.90889 R9 2.05535 0.00000 -0.00002 0.00003 0.00002 2.05537 R10 2.05320 0.00001 0.00000 0.00002 0.00002 2.05322 R11 2.86258 -0.00001 0.00000 -0.00004 -0.00003 2.86255 R12 2.03552 0.00000 0.00000 -0.00001 -0.00001 2.03551 R13 2.48655 -0.00001 -0.00003 0.00002 -0.00001 2.48654 R14 2.02568 0.00000 0.00000 0.00001 0.00001 2.02568 R15 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 A1 2.07487 0.00000 -0.00001 0.00003 0.00002 2.07489 A2 1.98955 0.00001 0.00003 -0.00001 0.00002 1.98958 A3 2.21859 -0.00001 -0.00002 -0.00002 -0.00004 2.21855 A4 2.13915 0.00000 -0.00001 0.00001 0.00000 2.13915 A5 2.11484 0.00000 -0.00002 0.00005 0.00003 2.11487 A6 2.02906 0.00000 0.00003 -0.00006 -0.00003 2.02904 A7 1.90537 0.00000 0.00002 0.00003 0.00004 1.90542 A8 1.87330 0.00000 -0.00004 -0.00004 -0.00008 1.87322 A9 2.03174 0.00000 -0.00002 0.00005 0.00003 2.03177 A10 1.85052 0.00000 0.00004 -0.00009 -0.00005 1.85047 A11 1.90935 0.00001 0.00001 0.00007 0.00008 1.90943 A12 1.88480 0.00000 -0.00001 -0.00003 -0.00004 1.88476 A13 1.88480 0.00000 -0.00001 -0.00003 -0.00004 1.88476 A14 1.90935 0.00001 0.00001 0.00007 0.00008 1.90943 A15 2.03174 0.00000 -0.00002 0.00005 0.00003 2.03177 A16 1.85052 0.00000 0.00004 -0.00009 -0.00005 1.85047 A17 1.87330 0.00000 -0.00004 -0.00004 -0.00008 1.87322 A18 1.90537 0.00000 0.00002 0.00003 0.00004 1.90542 A19 1.98955 0.00001 0.00003 -0.00001 0.00002 1.98958 A20 2.21859 -0.00001 -0.00002 -0.00002 -0.00004 2.21855 A21 2.07487 0.00000 -0.00001 0.00003 0.00002 2.07489 A22 2.13915 0.00000 -0.00001 0.00001 0.00000 2.13915 A23 2.11484 0.00000 -0.00002 0.00005 0.00003 2.11487 A24 2.02906 0.00000 0.00003 -0.00006 -0.00003 2.02904 D1 3.12216 0.00001 -0.00007 0.00015 0.00009 3.12224 D2 -0.00136 -0.00001 -0.00021 -0.00003 -0.00024 -0.00160 D3 -0.04107 0.00001 0.00021 0.00016 0.00037 -0.04070 D4 3.11860 0.00000 0.00007 -0.00003 0.00005 3.11865 D5 -1.01839 0.00001 0.00004 0.00027 0.00031 -1.01808 D6 0.98001 0.00000 0.00008 0.00016 0.00024 0.98025 D7 3.09327 0.00000 0.00003 0.00012 0.00015 3.09342 D8 2.14393 0.00000 -0.00022 0.00026 0.00004 2.14397 D9 -2.14086 -0.00001 -0.00019 0.00015 -0.00003 -2.14089 D10 -0.02759 -0.00001 -0.00023 0.00011 -0.00012 -0.02771 D11 -2.85346 0.00000 0.00006 -0.00033 -0.00027 -2.85373 D12 -0.84690 0.00000 0.00010 -0.00041 -0.00031 -0.84721 D13 1.32258 0.00000 0.00012 -0.00028 -0.00016 1.32242 D14 1.26024 0.00000 0.00004 -0.00046 -0.00042 1.25982 D15 -3.01639 0.00000 0.00009 -0.00054 -0.00046 -3.01684 D16 -0.84690 0.00000 0.00010 -0.00041 -0.00031 -0.84721 D17 -0.74631 -0.00001 -0.00001 -0.00037 -0.00038 -0.74669 D18 1.26024 0.00000 0.00004 -0.00046 -0.00042 1.25982 D19 -2.85346 0.00000 0.00006 -0.00033 -0.00027 -2.85373 D20 3.09327 0.00000 0.00003 0.00012 0.00015 3.09342 D21 -0.02759 -0.00001 -0.00023 0.00011 -0.00012 -0.02771 D22 0.98001 0.00000 0.00008 0.00016 0.00024 0.98025 D23 -2.14086 -0.00001 -0.00019 0.00015 -0.00003 -2.14089 D24 -1.01839 0.00001 0.00004 0.00027 0.00031 -1.01808 D25 2.14393 0.00000 -0.00022 0.00026 0.00004 2.14397 D26 -0.04107 0.00001 0.00021 0.00016 0.00037 -0.04070 D27 3.11860 0.00000 0.00007 -0.00003 0.00005 3.11865 D28 3.12216 0.00001 -0.00007 0.00015 0.00009 3.12224 D29 -0.00136 -0.00001 -0.00021 -0.00003 -0.00024 -0.00160 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000543 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-1.878195D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0772 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3158 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5148 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0719 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0736 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0876 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5393 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0876 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0865 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5148 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0772 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0719 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8811 -DE/DX = 0.0 ! ! A2 A(2,1,6) 113.9929 -DE/DX = 0.0 ! ! A3 A(3,1,6) 127.1158 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.5645 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.1712 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2567 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.1697 -DE/DX = 0.0 ! ! A8 A(1,6,8) 107.3319 -DE/DX = 0.0 ! ! A9 A(1,6,9) 116.41 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0268 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.3977 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.9913 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.9913 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3977 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.41 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0268 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.3319 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1697 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.9929 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1158 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8811 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.5645 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1712 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2567 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 178.8864 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -0.0781 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -2.3529 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 178.6826 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -58.3495 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 56.1502 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 177.2314 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 122.8382 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -122.662 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -1.5808 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -163.491 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -48.5239 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 75.7785 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 72.2066 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -172.8263 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -48.5239 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -42.7605 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 72.2066 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -163.491 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 177.2314 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -1.5808 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.1502 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.662 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -58.3495 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.8382 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -2.3529 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 178.6826 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 178.8864 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0781 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664298 -0.088690 0.053081 2 1 0 -2.570953 -0.666664 -0.011560 3 6 0 -1.554835 0.818087 1.000268 4 1 0 -0.673100 1.413805 1.129590 5 1 0 -2.349945 0.988159 1.701276 6 6 0 -0.645156 -0.419702 -1.017640 7 1 0 -0.389883 -1.473845 -0.953525 8 1 0 -1.132402 -0.286779 -1.980913 9 6 0 0.645156 0.419702 -1.017640 10 1 0 1.132402 0.286779 -1.980913 11 1 0 0.389883 1.473845 -0.953525 12 6 0 1.664298 0.088690 0.053081 13 1 0 2.570953 0.666664 -0.011560 14 6 0 1.554835 -0.818087 1.000268 15 1 0 0.673100 -1.413805 1.129590 16 1 0 2.349945 -0.988159 1.701276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077153 0.000000 3 C 1.315823 2.064166 0.000000 4 H 2.097340 3.038490 1.071942 0.000000 5 H 2.084769 2.391881 1.073563 1.822034 0.000000 6 C 1.514814 2.186751 2.536058 2.823672 3.504409 7 H 2.134489 2.509165 3.229145 3.571849 4.117193 8 H 2.111701 2.468216 3.207276 3.574657 4.082449 9 C 2.595859 3.540586 3.011748 2.708624 4.084885 10 H 3.478453 4.301424 4.048576 3.768986 5.116365 11 H 2.770276 3.773013 2.833594 2.339425 3.845844 12 C 3.333318 4.302568 3.433948 2.894518 4.431674 13 H 4.302568 5.311965 4.250748 3.519138 5.220384 14 C 3.433948 4.250748 3.513846 3.156226 4.359041 15 H 2.894518 3.519138 3.156226 3.131714 3.903211 16 H 4.431674 5.220384 4.359041 3.903211 5.098509 6 7 8 9 10 6 C 0.000000 7 H 1.086506 0.000000 8 H 1.087645 1.736660 0.000000 9 C 1.539320 2.158920 2.141664 0.000000 10 H 2.141664 2.544145 2.336302 1.087645 0.000000 11 H 2.158920 3.049084 2.544145 1.086506 1.736660 12 C 2.595859 2.770276 3.478453 1.514814 2.111701 13 H 3.540586 3.773013 4.301424 2.186751 2.468216 14 C 3.011748 2.833594 4.048576 2.536058 3.207276 15 H 2.708624 2.339425 3.768986 2.823672 3.574657 16 H 4.084885 3.845844 5.116365 3.504409 4.082449 11 12 13 14 15 11 H 0.000000 12 C 2.134489 0.000000 13 H 2.509165 1.077153 0.000000 14 C 3.229145 1.315823 2.064166 0.000000 15 H 3.571849 2.097340 3.038490 1.071942 0.000000 16 H 4.117193 2.084769 2.391881 1.073563 1.822034 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 -0.271187 1.644448 -0.048771 2 1 0 0.098353 2.654161 0.015870 3 6 0 -1.133228 1.342599 -0.995959 4 1 0 -1.525454 0.353411 -1.125281 5 1 0 -1.470261 2.082554 -1.696967 6 6 0 0.271187 0.720301 1.021950 7 1 0 1.355562 0.697624 0.957835 8 1 0 0.036621 1.167577 1.985222 9 6 0 -0.271187 -0.720301 1.021950 10 1 0 -0.036621 -1.167577 1.985222 11 1 0 -1.355562 -0.697624 0.957835 12 6 0 0.271187 -1.644448 -0.048771 13 1 0 -0.098353 -2.654161 0.015870 14 6 0 1.133228 -1.342599 -0.995959 15 1 0 1.525454 -0.353411 -1.125281 16 1 0 1.470261 -2.082554 -1.696967 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2946082 2.5961967 2.1656064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65808 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54561 -0.53765 -0.49746 -0.47443 Alpha occ. eigenvalues -- -0.45866 -0.36994 -0.34768 Alpha virt. eigenvalues -- 0.19446 0.19970 0.26775 0.29716 0.31369 Alpha virt. eigenvalues -- 0.32281 0.34368 0.36165 0.36918 0.38837 Alpha virt. eigenvalues -- 0.39063 0.39235 0.40767 0.51502 0.52366 Alpha virt. eigenvalues -- 0.58872 0.64708 0.85309 0.90946 0.91951 Alpha virt. eigenvalues -- 0.94941 0.99229 1.03980 1.05955 1.07816 Alpha virt. eigenvalues -- 1.09172 1.09407 1.11295 1.11755 1.15046 Alpha virt. eigenvalues -- 1.19443 1.21594 1.33701 1.33742 1.36437 Alpha virt. eigenvalues -- 1.37468 1.38143 1.40893 1.42916 1.43968 Alpha virt. eigenvalues -- 1.44884 1.48460 1.51478 1.63178 1.65937 Alpha virt. eigenvalues -- 1.70905 1.78135 1.99484 2.04426 2.26754 Alpha virt. eigenvalues -- 2.65523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255870 0.403812 0.548277 -0.049625 -0.052363 0.268261 2 H 0.403812 0.465904 -0.044979 0.002265 -0.002728 -0.042427 3 C 0.548277 -0.044979 5.202866 0.396637 0.397008 -0.069803 4 H -0.049625 0.002265 0.396637 0.455055 -0.021466 -0.002899 5 H -0.052363 -0.002728 0.397008 -0.021466 0.468718 0.002537 6 C 0.268261 -0.042427 -0.069803 -0.002899 0.002537 5.429635 7 H -0.048615 -0.000360 0.000875 0.000042 -0.000053 0.382905 8 H -0.050660 -0.000822 0.001055 0.000025 -0.000058 0.390271 9 C -0.072132 0.002273 -0.003163 -0.001317 0.000014 0.257377 10 H 0.003273 -0.000028 -0.000034 0.000093 0.000000 -0.041959 11 H -0.002280 0.000023 0.002152 0.000036 -0.000044 -0.042180 12 C 0.003951 -0.000068 -0.001531 0.001307 0.000007 -0.072132 13 H -0.000068 0.000000 0.000024 0.000027 0.000000 0.002273 14 C -0.001531 0.000024 -0.002595 0.001270 0.000034 -0.003163 15 H 0.001307 0.000027 0.001270 0.000022 0.000010 -0.001317 16 H 0.000007 0.000000 0.000034 0.000010 0.000000 0.000014 7 8 9 10 11 12 1 C -0.048615 -0.050660 -0.072132 0.003273 -0.002280 0.003951 2 H -0.000360 -0.000822 0.002273 -0.000028 0.000023 -0.000068 3 C 0.000875 0.001055 -0.003163 -0.000034 0.002152 -0.001531 4 H 0.000042 0.000025 -0.001317 0.000093 0.000036 0.001307 5 H -0.000053 -0.000058 0.000014 0.000000 -0.000044 0.000007 6 C 0.382905 0.390271 0.257377 -0.041959 -0.042180 -0.072132 7 H 0.509669 -0.028474 -0.042180 -0.001062 0.003379 -0.002280 8 H -0.028474 0.506676 -0.041959 -0.003292 -0.001062 0.003273 9 C -0.042180 -0.041959 5.429635 0.390271 0.382905 0.268261 10 H -0.001062 -0.003292 0.390271 0.506676 -0.028474 -0.050660 11 H 0.003379 -0.001062 0.382905 -0.028474 0.509669 -0.048615 12 C -0.002280 0.003273 0.268261 -0.050660 -0.048615 5.255870 13 H 0.000023 -0.000028 -0.042427 -0.000822 -0.000360 0.403812 14 C 0.002152 -0.000034 -0.069803 0.001055 0.000875 0.548277 15 H 0.000036 0.000093 -0.002899 0.000025 0.000042 -0.049625 16 H -0.000044 0.000000 0.002537 -0.000058 -0.000053 -0.052363 13 14 15 16 1 C -0.000068 -0.001531 0.001307 0.000007 2 H 0.000000 0.000024 0.000027 0.000000 3 C 0.000024 -0.002595 0.001270 0.000034 4 H 0.000027 0.001270 0.000022 0.000010 5 H 0.000000 0.000034 0.000010 0.000000 6 C 0.002273 -0.003163 -0.001317 0.000014 7 H 0.000023 0.002152 0.000036 -0.000044 8 H -0.000028 -0.000034 0.000093 0.000000 9 C -0.042427 -0.069803 -0.002899 0.002537 10 H -0.000822 0.001055 0.000025 -0.000058 11 H -0.000360 0.000875 0.000042 -0.000053 12 C 0.403812 0.548277 -0.049625 -0.052363 13 H 0.465904 -0.044979 0.002265 -0.002728 14 C -0.044979 5.202866 0.396637 0.397008 15 H 0.002265 0.396637 0.455055 -0.021466 16 H -0.002728 0.397008 -0.021466 0.468718 Mulliken charges: 1 1 C -0.207484 2 H 0.217085 3 C -0.428092 4 H 0.218519 5 H 0.208384 6 C -0.457393 7 H 0.223986 8 H 0.224995 9 C -0.457393 10 H 0.224995 11 H 0.223986 12 C -0.207484 13 H 0.217085 14 C -0.428092 15 H 0.218519 16 H 0.208384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009602 3 C -0.001190 6 C -0.008412 9 C -0.008412 12 C 0.009602 14 C -0.001190 Electronic spatial extent (au): = 655.0059 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4555 Tot= 0.4555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9735 YY= -37.2200 ZZ= -38.4499 XY= 1.6619 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4257 YY= 1.3278 ZZ= 0.0979 XY= 1.6619 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3630 XYY= 0.0000 XXY= 0.0000 XXZ= -3.3553 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1956 XYZ= 3.9483 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.2295 YYYY= -444.0582 ZZZZ= -243.1909 XXXY= 75.6911 XXXZ= 0.0000 YYYX= 72.1090 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.0700 XXZZ= -67.5344 YYZZ= -113.3453 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.9679 N-N= 2.237648213399D+02 E-N=-9.857873953773D+02 KE= 2.312700677811D+02 Symmetry A KE= 1.167387469131D+02 Symmetry B KE= 1.145313208681D+02 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RHF|3-21G|C6H10|AM2912|28-Jan-2015 |0||# opt hf/3-21g geom=connectivity||Gauche 1 Opt||0,1|C,-1.664297707 2,-0.0886898142,0.0530805669|H,-2.5709534123,-0.6666643359,-0.01156045 99|C,-1.5548348353,0.8180872657,1.0002679767|H,-0.6731004577,1.4138047 669,1.1295900447|H,-2.3499449937,0.9881588365,1.7012759344|C,-0.645156 4795,-0.4197015221,-1.0176404906|H,-0.3898825689,-1.4738451331,-0.9535 253557|H,-1.1324023321,-0.2867789226,-1.9809128659|C,0.6451564795,0.41 97015221,-1.0176404906|H,1.1324023321,0.2867789226,-1.9809128659|H,0.3 898825689,1.4738451331,-0.9535253557|C,1.6642977072,0.0886898142,0.053 0805669|H,2.5709534123,0.6666643359,-0.0115604599|C,1.5548348353,-0.81 80872657,1.0002679767|H,0.6731004577,-1.4138047669,1.1295900447|H,2.34 99449937,-0.9881588365,1.7012759344||Version=EM64W-G09RevD.01|State=1- A|HF=-231.6877162|RMSD=6.354e-009|RMSF=1.219e-005|Dipole=0.,0.,-0.1792 128|Quadrupole=0.3737193,-0.4465352,0.0728158,1.551199,0.,0.|PG=C02 [X (C6H10)]||@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 28 12:29:33 2015.