Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13024. 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 07-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\gauche 321G.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- gauche 321G ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.78095 2.86996 -0.55958 H -7.68642 3.43439 -0.6398 C -6.81778 1.4357 0. H -7.82454 1.17802 0.25485 H -6.45167 0.75474 -0.7397 C -5.93258 1.35237 1.2574 H -5.15643 0.63281 1.10014 H -6.5293 1.05609 2.09469 C -5.3056 2.73107 1.53609 H -5.88735 3.61871 1.39979 C -4.0196 2.82397 1.95338 H -3.4329 1.93988 2.09147 H -3.58946 3.7847 2.14541 C -5.60564 3.41969 -0.95077 H -4.69692 2.86018 -0.87294 H -5.58634 4.41667 -1.33878 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) 1.54 estimate D2E/DX2 ! ! R3 R(1,14) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,14) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4713 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,10) 119.8865 estimate D2E/DX2 ! ! A17 A(6,9,11) 120.2269 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(9,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(1,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(1,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.1111 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 119.8889 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -120.1111 estimate D2E/DX2 ! ! D4 D(14,1,3,4) 179.8889 estimate D2E/DX2 ! ! D5 D(14,1,3,5) -60.1111 estimate D2E/DX2 ! ! D6 D(14,1,3,6) 59.8889 estimate D2E/DX2 ! ! D7 D(2,1,14,15) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,14,16) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,14,15) 0.0 estimate D2E/DX2 ! ! D10 D(3,1,14,16) -180.0 estimate D2E/DX2 ! ! D11 D(1,3,6,7) -120.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 120.0 estimate D2E/DX2 ! ! D13 D(1,3,6,9) 0.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 120.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 0.0 estimate D2E/DX2 ! ! D16 D(4,3,6,9) -120.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 0.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) -120.0 estimate D2E/DX2 ! ! D19 D(5,3,6,9) 120.0 estimate D2E/DX2 ! ! D20 D(3,6,9,10) 39.8558 estimate D2E/DX2 ! ! D21 D(3,6,9,11) -140.1442 estimate D2E/DX2 ! ! D22 D(7,6,9,10) 159.8558 estimate D2E/DX2 ! ! D23 D(7,6,9,11) -20.1442 estimate D2E/DX2 ! ! D24 D(8,6,9,10) -80.1442 estimate D2E/DX2 ! ! D25 D(8,6,9,11) 99.8558 estimate D2E/DX2 ! ! D26 D(6,9,11,12) 0.0 estimate D2E/DX2 ! ! D27 D(6,9,11,13) 180.0 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 180.0 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.780947 2.869960 -0.559582 2 1 0 -7.686423 3.434388 -0.639798 3 6 0 -6.817782 1.435696 0.000000 4 1 0 -7.824537 1.178021 0.254847 5 1 0 -6.451666 0.754737 -0.739698 6 6 0 -5.932576 1.352365 1.257405 7 1 0 -5.156430 0.632807 1.100141 8 1 0 -6.529301 1.056091 2.094687 9 6 0 -5.305604 2.731075 1.536092 10 1 0 -5.887345 3.618712 1.399789 11 6 0 -4.019599 2.823968 1.953378 12 1 0 -3.432897 1.939881 2.091470 13 1 0 -3.589457 3.784698 2.145412 14 6 0 -5.605645 3.419693 -0.950766 15 1 0 -4.696918 2.860177 -0.872941 16 1 0 -5.586344 4.416675 -1.338781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.271265 0.000000 4 H 2.148263 2.431184 1.070000 0.000000 5 H 2.148263 2.952140 1.070000 1.747303 0.000000 6 C 2.514809 3.318158 1.540000 2.148263 2.148263 7 H 3.224684 4.156574 2.148263 2.851417 2.253333 8 H 3.224684 3.804291 2.148263 2.253334 2.851417 9 C 2.566666 3.301127 2.514809 3.224684 3.224684 10 H 2.279975 2.725907 2.755118 3.319725 3.619145 11 C 3.733915 4.532413 3.684130 4.480146 4.177239 12 H 4.370648 5.271230 4.010723 4.820801 4.305003 13 H 4.282446 4.966411 4.532404 5.320236 5.069197 14 C 1.355200 2.103938 2.511867 3.376697 2.803978 15 H 2.107479 3.053066 2.699859 3.726065 2.744043 16 H 2.103938 2.421527 3.492135 4.247121 3.810179 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 2.271265 3.088633 2.731669 1.070000 0.000000 11 C 2.511867 2.611817 3.073104 1.355200 2.103938 12 H 2.699859 2.379442 3.220065 2.107479 3.053066 13 H 3.492135 3.671840 4.011303 2.103938 2.421527 14 C 3.042490 3.489233 3.964157 2.597822 2.375725 15 H 2.887685 3.010877 3.926726 2.488094 2.675406 16 H 4.031135 4.522258 4.896059 3.344392 2.868295 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 3.362213 4.020681 3.712756 0.000000 15 H 2.906570 3.351482 3.345395 1.070000 0.000000 16 H 3.978657 4.747470 4.065287 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509415 0.387502 -0.294205 2 1 0 2.164535 0.535816 -1.127104 3 6 0 1.157827 -1.041166 0.160652 4 1 0 1.654888 -1.748634 -0.469680 5 1 0 1.474538 -1.181238 1.173062 6 6 0 -0.364983 -1.250008 0.065602 7 1 0 -0.753642 -1.486817 1.033985 8 1 0 -0.573293 -2.054213 -0.608757 9 6 0 -1.028601 0.039432 -0.452621 10 1 0 -0.558558 0.606047 -1.229092 11 6 0 -2.205871 0.458960 0.071400 12 1 0 -2.680671 -0.103440 0.848041 13 1 0 -2.662154 1.355678 -0.292749 14 6 0 0.991922 1.457530 0.356802 15 1 0 0.336250 1.315515 1.190365 16 1 0 1.239857 2.447785 0.036142 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2448738 3.0007872 2.1254096 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2715783415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. 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) = -231.653499472 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17160 -11.16960 -11.16451 -11.16386 -11.15661 Alpha occ. eigenvalues -- -11.14690 -1.10251 -1.02438 -0.97361 -0.86093 Alpha occ. eigenvalues -- -0.76833 -0.73982 -0.66011 -0.62746 -0.60826 Alpha occ. eigenvalues -- -0.56960 -0.55828 -0.52224 -0.50969 -0.47437 Alpha occ. eigenvalues -- -0.45910 -0.36158 -0.32217 Alpha virt. eigenvalues -- 0.16337 0.20378 0.27011 0.29048 0.31323 Alpha virt. eigenvalues -- 0.33263 0.34015 0.34121 0.35219 0.38624 Alpha virt. eigenvalues -- 0.40443 0.43128 0.45693 0.46732 0.54320 Alpha virt. eigenvalues -- 0.57018 0.58990 0.87938 0.91236 0.95523 Alpha virt. eigenvalues -- 0.95989 1.00524 1.01690 1.04425 1.06251 Alpha virt. eigenvalues -- 1.09107 1.09901 1.11652 1.14646 1.15347 Alpha virt. eigenvalues -- 1.18296 1.20095 1.28806 1.32261 1.34106 Alpha virt. eigenvalues -- 1.35582 1.36294 1.39062 1.40217 1.42424 Alpha virt. eigenvalues -- 1.43613 1.45933 1.61445 1.68296 1.69248 Alpha virt. eigenvalues -- 1.80256 1.88713 2.06789 2.13431 2.26111 Alpha virt. eigenvalues -- 2.70738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.380307 0.404762 0.280217 -0.041940 -0.043156 -0.080363 2 H 0.404762 0.442230 -0.030924 -0.001961 0.001292 0.002349 3 C 0.280217 -0.030924 5.481330 0.390062 0.394830 0.194691 4 H -0.041940 -0.001961 0.390062 0.492435 -0.021064 -0.041809 5 H -0.043156 0.001292 0.394830 -0.021064 0.471183 -0.043432 6 C -0.080363 0.002349 0.194691 -0.041809 -0.043432 5.476144 7 H 0.003212 -0.000037 -0.042934 0.001941 -0.004327 0.396387 8 H 0.003492 -0.000064 -0.045603 -0.004818 0.001963 0.389180 9 C -0.051575 0.000247 -0.077819 0.003362 0.003113 0.287715 10 H -0.007743 -0.000148 -0.002778 0.000104 0.000085 -0.031670 11 C -0.000202 -0.000015 0.003570 -0.000053 -0.000102 -0.085466 12 H -0.000025 0.000000 0.000001 -0.000001 -0.000002 -0.001605 13 H 0.000008 0.000000 -0.000083 0.000001 0.000001 0.002757 14 C 0.530639 -0.040362 -0.095393 0.003163 -0.001293 -0.003249 15 H -0.053551 0.001878 -0.001758 0.000042 0.000602 -0.000288 16 H -0.050334 -0.001568 0.002469 -0.000048 -0.000019 -0.000071 7 8 9 10 11 12 1 C 0.003212 0.003492 -0.051575 -0.007743 -0.000202 -0.000025 2 H -0.000037 -0.000064 0.000247 -0.000148 -0.000015 0.000000 3 C -0.042934 -0.045603 -0.077819 -0.002778 0.003570 0.000001 4 H 0.001941 -0.004818 0.003362 0.000104 -0.000053 -0.000001 5 H -0.004327 0.001963 0.003113 0.000085 -0.000102 -0.000002 6 C 0.396387 0.389180 0.287715 -0.031670 -0.085466 -0.001605 7 H 0.481762 -0.021056 -0.046113 0.001632 0.000234 0.001964 8 H -0.021056 0.486660 -0.045712 0.000478 -0.000525 0.000141 9 C -0.046113 -0.045712 5.359884 0.405047 0.533775 -0.055606 10 H 0.001632 0.000478 0.405047 0.426873 -0.036672 0.001925 11 C 0.000234 -0.000525 0.533775 -0.036672 5.227988 0.401994 12 H 0.001964 0.000141 -0.055606 0.001925 0.401994 0.472566 13 H 0.000072 -0.000061 -0.052921 -0.001237 0.395954 -0.019620 14 C 0.000191 0.000154 -0.054967 -0.008265 -0.004030 -0.000089 15 H -0.000136 0.000038 0.001417 0.000045 0.001068 0.000085 16 H 0.000002 0.000000 0.000173 0.000240 0.000119 0.000001 13 14 15 16 1 C 0.000008 0.530639 -0.053551 -0.050334 2 H 0.000000 -0.040362 0.001878 -0.001568 3 C -0.000083 -0.095393 -0.001758 0.002469 4 H 0.000001 0.003163 0.000042 -0.000048 5 H 0.000001 -0.001293 0.000602 -0.000019 6 C 0.002757 -0.003249 -0.000288 -0.000071 7 H 0.000072 0.000191 -0.000136 0.000002 8 H -0.000061 0.000154 0.000038 0.000000 9 C -0.052921 -0.054967 0.001417 0.000173 10 H -0.001237 -0.008265 0.000045 0.000240 11 C 0.395954 -0.004030 0.001068 0.000119 12 H -0.019620 -0.000089 0.000085 0.000001 13 H 0.471866 0.000205 0.000008 -0.000003 14 C 0.000205 5.285293 0.398613 0.395787 15 H 0.000008 0.398613 0.440085 -0.017101 16 H -0.000003 0.395787 -0.017101 0.459930 Mulliken charges: 1 1 C -0.273747 2 H 0.222320 3 C -0.449876 4 H 0.220585 5 H 0.240327 6 C -0.461272 7 H 0.227207 8 H 0.235732 9 C -0.210020 10 H 0.252082 11 C -0.437637 12 H 0.198270 13 H 0.203052 14 C -0.406396 15 H 0.228952 16 H 0.210422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051428 3 C 0.011036 6 C 0.001667 9 C 0.042062 11 C -0.036315 14 C 0.032978 Electronic spatial extent (au): = 634.8276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4125 Y= -0.3184 Z= -0.1091 Tot= 0.5324 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5040 YY= -37.2973 ZZ= -38.4335 XY= -0.8871 XZ= -2.7112 YZ= -1.2526 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4257 YY= 1.7809 ZZ= 0.6448 XY= -0.8871 XZ= -2.7112 YZ= -1.2526 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7964 YYY= 1.9366 ZZZ= 1.1326 XYY= 0.5690 XXY= 0.3367 XXZ= -0.4915 XZZ= 1.5962 YZZ= -1.1970 YYZ= -1.8920 XYZ= 0.3912 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -513.3923 YYYY= -279.1526 ZZZZ= -84.6728 XXXY= -11.4914 XXXZ= -21.4941 YYYX= 1.6395 YYYZ= -0.3290 ZZZX= -5.1538 ZZZY= -3.6094 XXYY= -128.5551 XXZZ= -97.2432 YYZZ= -61.5920 XXYZ= -7.8794 YYXZ= -1.3914 ZZXY= -0.8329 N-N= 2.262715783415D+02 E-N=-9.908952222297D+02 KE= 2.312761229650D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041307653 0.000967981 -0.034777989 2 1 -0.003431988 0.000033154 0.001607951 3 6 -0.005865643 0.024831826 -0.005125299 4 1 -0.008732232 -0.004394188 -0.001852827 5 1 -0.000470657 -0.005167190 -0.007873454 6 6 0.003821388 0.028695027 0.000393664 7 1 0.007010096 -0.005257247 0.003827867 8 1 -0.003251438 -0.003567706 0.009286055 9 6 0.055958642 -0.017663581 0.043426875 10 1 0.000638879 -0.006690527 0.010847877 11 6 -0.050314842 0.001430054 -0.013329380 12 1 0.005832632 0.000785406 -0.000806329 13 1 0.004966336 -0.000213822 0.003241906 14 6 -0.054057485 -0.020405279 -0.004466618 15 1 0.001839632 0.004256913 -0.003705815 16 1 0.004749028 0.002359178 -0.000694483 ------------------------------------------------------------------- Cartesian Forces: Max 0.055958642 RMS 0.018558330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107607275 RMS 0.024893711 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=-1.24305969D-01 EMin= 2.36824108D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.30802418 RMS(Int)= 0.01222488 Iteration 2 RMS(Cart)= 0.02311382 RMS(Int)= 0.00082781 Iteration 3 RMS(Cart)= 0.00032968 RMS(Int)= 0.00082267 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00082267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00280 0.00000 0.00307 0.00307 2.02508 R2 2.91018 0.00314 0.00000 0.00417 0.00417 2.91435 R3 2.56096 -0.04420 0.00000 -0.03631 -0.03631 2.52465 R4 2.02201 0.00883 0.00000 0.00970 0.00970 2.03170 R5 2.02201 0.00857 0.00000 0.00941 0.00941 2.03141 R6 2.91018 0.06076 0.00000 0.08088 0.08088 2.99105 R7 2.02201 0.00806 0.00000 0.00884 0.00884 2.03085 R8 2.02201 0.01007 0.00000 0.01105 0.01105 2.03306 R9 2.91018 -0.00521 0.00000 -0.00693 -0.00693 2.90325 R10 2.02201 -0.00728 0.00000 -0.00799 -0.00799 2.01402 R11 2.56096 -0.04072 0.00000 -0.03344 -0.03344 2.52751 R12 2.02201 0.00245 0.00000 0.00268 0.00268 2.02469 R13 2.02201 0.00239 0.00000 0.00262 0.00262 2.02463 R14 2.02201 -0.00093 0.00000 -0.00102 -0.00102 2.02098 R15 2.02201 0.00254 0.00000 0.00278 0.00278 2.02479 A1 2.09241 -0.01519 0.00000 -0.02484 -0.02498 2.06743 A2 2.09241 -0.01045 0.00000 -0.01576 -0.01590 2.07651 A3 2.09836 0.02564 0.00000 0.04059 0.04045 2.13880 A4 1.91063 -0.02572 0.00000 -0.03384 -0.03382 1.87681 A5 1.91063 -0.04013 0.00000 -0.06581 -0.06759 1.84305 A6 1.91063 0.10761 0.00000 0.17668 0.17685 2.08748 A7 1.91063 0.01186 0.00000 -0.00189 -0.00479 1.90584 A8 1.91063 -0.03490 0.00000 -0.05522 -0.05566 1.85497 A9 1.91063 -0.01872 0.00000 -0.01991 -0.01946 1.89117 A10 1.91063 -0.02712 0.00000 -0.03664 -0.03769 1.87294 A11 1.91063 -0.02383 0.00000 -0.03387 -0.03271 1.87792 A12 1.91063 0.10370 0.00000 0.17010 0.17027 2.08091 A13 1.91063 0.01174 0.00000 -0.00083 -0.00359 1.90704 A14 1.91063 -0.02653 0.00000 -0.03423 -0.03568 1.87496 A15 1.91063 -0.03796 0.00000 -0.06452 -0.06487 1.84576 A16 2.09241 -0.00410 0.00000 -0.00654 -0.00660 2.08582 A17 2.09836 0.00787 0.00000 0.01246 0.01240 2.11076 A18 2.09241 -0.00377 0.00000 -0.00592 -0.00597 2.08644 A19 2.09836 0.00291 0.00000 0.00557 0.00557 2.10393 A20 2.09241 0.00380 0.00000 0.00729 0.00729 2.09970 A21 2.09241 -0.00671 0.00000 -0.01286 -0.01286 2.07955 A22 2.09836 0.00447 0.00000 0.00856 0.00856 2.10692 A23 2.09241 0.00245 0.00000 0.00469 0.00469 2.09710 A24 2.09241 -0.00691 0.00000 -0.01325 -0.01325 2.07916 D1 -0.00194 0.01509 0.00000 0.04629 0.04580 0.04386 D2 2.09246 -0.01070 0.00000 -0.01704 -0.01526 2.07720 D3 -2.09633 0.00769 0.00000 0.02646 0.02527 -2.07107 D4 3.13965 0.02319 0.00000 0.07865 0.07809 -3.06544 D5 -1.04914 -0.00260 0.00000 0.01531 0.01703 -1.03211 D6 1.04526 0.01579 0.00000 0.05882 0.05756 1.10282 D7 3.14159 0.00549 0.00000 0.02136 0.02141 -3.12018 D8 0.00000 0.00481 0.00000 0.01892 0.01897 0.01897 D9 0.00000 -0.00261 0.00000 -0.01099 -0.01104 -0.01104 D10 3.14159 -0.00329 0.00000 -0.01343 -0.01348 3.12811 D11 -2.09440 -0.00306 0.00000 -0.00167 -0.00247 -2.09686 D12 2.09439 0.01376 0.00000 0.04253 0.04154 2.13593 D13 0.00000 0.01134 0.00000 0.03813 0.03709 0.03709 D14 2.09440 -0.01609 0.00000 -0.03459 -0.03384 2.06056 D15 0.00000 0.00073 0.00000 0.00960 0.01017 0.01017 D16 -2.09439 -0.00169 0.00000 0.00521 0.00572 -2.08867 D17 0.00000 0.00222 0.00000 0.01373 0.01421 0.01421 D18 -2.09440 0.01904 0.00000 0.05793 0.05821 -2.03618 D19 2.09440 0.01662 0.00000 0.05353 0.05377 2.14816 D20 0.69561 0.00471 0.00000 0.01872 0.01780 0.71342 D21 -2.44598 -0.00020 0.00000 -0.00091 -0.00183 -2.44780 D22 2.79001 0.01875 0.00000 0.05704 0.05636 2.84637 D23 -0.35158 0.01383 0.00000 0.03741 0.03673 -0.31485 D24 -1.39878 -0.00636 0.00000 -0.00445 -0.00286 -1.40164 D25 1.74281 -0.01127 0.00000 -0.02408 -0.02249 1.72033 D26 0.00000 0.00472 0.00000 0.01797 0.01797 0.01797 D27 3.14159 0.00384 0.00000 0.01482 0.01482 -3.12677 D28 3.14159 -0.00020 0.00000 -0.00167 -0.00167 3.13992 D29 0.00000 -0.00107 0.00000 -0.00482 -0.00482 -0.00482 Item Value Threshold Converged? Maximum Force 0.107607 0.000450 NO RMS Force 0.024894 0.000300 NO Maximum Displacement 1.031071 0.001800 NO RMS Displacement 0.317314 0.001200 NO Predicted change in Energy=-5.670810D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.873819 2.871176 -0.773803 2 1 0 -7.839354 3.326797 -0.866196 3 6 0 -6.761338 1.536138 -0.009979 4 1 0 -7.753783 1.248058 0.286615 5 1 0 -6.385452 0.825559 -0.723677 6 6 0 -5.867214 1.454000 1.293496 7 1 0 -5.107427 0.715436 1.114100 8 1 0 -6.498181 1.125381 2.100551 9 6 0 -5.165116 2.722105 1.802697 10 1 0 -5.684622 3.652533 1.785734 11 6 0 -3.919609 2.670920 2.287470 12 1 0 -3.383111 1.743866 2.313564 13 1 0 -3.444617 3.559204 2.652440 14 6 0 -5.822814 3.458871 -1.352477 15 1 0 -4.850078 3.018234 -1.294478 16 1 0 -5.946935 4.380666 -1.884400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071627 0.000000 3 C 1.542208 2.258692 0.000000 4 H 2.129163 2.378539 1.075130 0.000000 5 H 2.103703 2.896608 1.074978 1.752577 0.000000 6 C 2.700993 3.472891 1.582798 2.148339 2.175430 7 H 3.366234 4.266638 2.161603 2.823405 2.241182 8 H 3.383905 3.930211 2.166174 2.209513 2.842334 9 C 3.095196 3.826250 2.690769 3.342531 3.386543 10 H 2.928470 3.432449 2.977084 3.508601 3.844488 11 C 4.258973 5.073479 3.826412 4.552894 4.307290 12 H 4.794550 5.698653 4.105413 4.843255 4.368314 13 H 4.896116 5.634584 4.709767 5.432074 5.245902 14 C 1.335987 2.078545 2.525873 3.361987 2.765192 15 H 2.094817 3.035525 2.738515 3.750317 2.736971 16 H 2.090718 2.393456 3.502577 4.217966 3.765417 6 7 8 9 10 6 C 0.000000 7 H 1.074680 0.000000 8 H 1.075847 1.753664 0.000000 9 C 1.536333 2.122314 2.101263 0.000000 10 H 2.260350 3.067700 2.673478 1.065772 0.000000 11 C 2.502408 2.571308 3.012087 1.337503 2.081003 12 H 2.700987 2.338727 3.183011 2.096063 3.036209 13 H 3.485339 3.635718 3.943645 2.093542 2.403646 14 C 3.320038 3.757953 4.221931 3.306132 3.147216 15 H 3.190455 3.342208 4.222009 3.127209 3.253691 16 H 4.320966 4.809333 5.174996 4.117857 3.750849 11 12 13 14 15 11 C 0.000000 12 H 1.071420 0.000000 13 H 1.071386 1.847721 0.000000 14 C 4.182376 4.725806 4.658889 0.000000 15 H 3.717089 4.098045 4.224468 1.069458 0.000000 16 H 4.943458 5.581112 5.245885 1.071473 1.845894 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.771213 0.100110 -0.314119 2 1 0 2.438347 -0.016231 -1.144651 3 6 0 0.950095 -1.121709 0.145587 4 1 0 1.240384 -1.956137 -0.467085 5 1 0 1.251170 -1.306938 1.160782 6 6 0 -0.630921 -1.064365 0.097115 7 1 0 -0.987194 -1.212337 1.100166 8 1 0 -0.967020 -1.877129 -0.522481 9 6 0 -1.319377 0.193277 -0.454864 10 1 0 -0.919341 0.675030 -1.317276 11 6 0 -2.426042 0.678949 0.118137 12 1 0 -2.842834 0.206436 0.984715 13 1 0 -2.905559 1.548836 -0.283393 14 6 0 1.708357 1.282393 0.304846 15 1 0 1.066786 1.423789 1.148726 16 1 0 2.305306 2.102746 -0.039721 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7185103 2.2099120 1.7461305 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0817796119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\gauche 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995853 0.015387 -0.018114 0.087818 Ang= 10.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723035. 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) = -231.673999172 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031340421 0.004064167 -0.000221868 2 1 -0.003022650 -0.000943155 0.002941215 3 6 -0.003051336 0.018544799 0.000068367 4 1 -0.004967326 -0.005330381 -0.003421008 5 1 -0.000493985 -0.008163147 -0.000621534 6 6 0.001831919 0.021088968 -0.003130855 7 1 0.002514465 -0.005658004 0.003694937 8 1 -0.003618011 -0.007036953 0.003083740 9 6 0.026106572 -0.015652943 -0.001117417 10 1 -0.005928925 0.002644453 -0.001629557 11 6 -0.029769250 0.005348827 -0.011591391 12 1 0.004568928 0.000794914 0.000724944 13 1 0.003403066 -0.001629417 0.002728770 14 6 -0.027052020 -0.011231245 0.011287348 15 1 0.004191937 0.002342520 -0.000797855 16 1 0.003946195 0.000816596 -0.001997836 ------------------------------------------------------------------- Cartesian Forces: Max 0.031340421 RMS 0.010387845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023420240 RMS 0.006419424 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= -2.05D-02 DEPred=-5.67D-02 R= 3.61D-01 Trust test= 3.61D-01 RLast= 3.48D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00252 0.01217 0.01244 Eigenvalues --- 0.02681 0.02681 0.02681 0.02684 0.03352 Eigenvalues --- 0.03408 0.05221 0.05474 0.10190 0.10255 Eigenvalues --- 0.13383 0.13497 0.15902 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.21813 0.22002 Eigenvalues --- 0.22189 0.27829 0.28321 0.28519 0.37003 Eigenvalues --- 0.37151 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.51842 Eigenvalues --- 0.53910 0.70362 RFO step: Lambda=-6.22549015D-03 EMin= 2.36814403D-03 Quartic linear search produced a step of -0.21014. Iteration 1 RMS(Cart)= 0.11533668 RMS(Int)= 0.00486929 Iteration 2 RMS(Cart)= 0.00694779 RMS(Int)= 0.00020077 Iteration 3 RMS(Cart)= 0.00002165 RMS(Int)= 0.00019965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02508 0.00207 -0.00065 0.00591 0.00526 2.03034 R2 2.91435 -0.01052 -0.00088 -0.02654 -0.02741 2.88694 R3 2.52465 -0.02211 0.00763 -0.05173 -0.04410 2.48055 R4 2.03170 0.00507 -0.00204 0.01559 0.01355 2.04525 R5 2.03141 0.00564 -0.00198 0.01662 0.01465 2.04606 R6 2.99105 -0.00646 -0.01700 0.02195 0.00496 2.99601 R7 2.03085 0.00505 -0.00186 0.01511 0.01325 2.04410 R8 2.03306 0.00658 -0.00232 0.01945 0.01713 2.05019 R9 2.90325 -0.01136 0.00146 -0.03422 -0.03277 2.87048 R10 2.01402 0.00522 0.00168 0.00681 0.00849 2.02250 R11 2.52751 -0.02342 0.00703 -0.05209 -0.04506 2.48246 R12 2.02469 0.00162 -0.00056 0.00476 0.00420 2.02889 R13 2.02463 0.00109 -0.00055 0.00362 0.00307 2.02770 R14 2.02098 0.00280 0.00022 0.00533 0.00555 2.02653 R15 2.02479 0.00124 -0.00058 0.00402 0.00343 2.02822 A1 2.06743 -0.00642 0.00525 -0.03756 -0.03270 2.03473 A2 2.07651 0.00064 0.00334 -0.00012 0.00282 2.07933 A3 2.13880 0.00578 -0.00850 0.03901 0.03011 2.16891 A4 1.87681 0.00438 0.00711 -0.00173 0.00548 1.88229 A5 1.84305 0.00890 0.01420 0.00577 0.02021 1.86326 A6 2.08748 -0.01810 -0.03716 0.01599 -0.02117 2.06631 A7 1.90584 -0.00514 0.00101 -0.01594 -0.01432 1.89152 A8 1.85497 0.00790 0.01170 0.00885 0.02076 1.87573 A9 1.89117 0.00214 0.00409 -0.01607 -0.01199 1.87918 A10 1.87294 0.00686 0.00792 0.00326 0.01137 1.88431 A11 1.87792 0.00251 0.00687 -0.01101 -0.00426 1.87366 A12 2.08091 -0.01702 -0.03578 0.01620 -0.01959 2.06132 A13 1.90704 -0.00458 0.00076 -0.01130 -0.00997 1.89706 A14 1.87496 0.00422 0.00750 -0.01035 -0.00252 1.87244 A15 1.84576 0.00813 0.01363 0.01095 0.02467 1.87043 A16 2.08582 -0.00869 0.00139 -0.03868 -0.03729 2.04852 A17 2.11076 0.00891 -0.00261 0.03687 0.03426 2.14502 A18 2.08644 -0.00023 0.00126 0.00189 0.00315 2.08959 A19 2.10393 0.00287 -0.00117 0.01593 0.01474 2.11867 A20 2.09970 0.00287 -0.00153 0.01659 0.01504 2.11475 A21 2.07955 -0.00574 0.00270 -0.03249 -0.02981 2.04974 A22 2.10692 0.00219 -0.00180 0.01386 0.01202 2.11894 A23 2.09710 0.00325 -0.00099 0.01736 0.01633 2.11344 A24 2.07916 -0.00543 0.00278 -0.03118 -0.02843 2.05073 D1 0.04386 0.00067 -0.00962 -0.05854 -0.06831 -0.02445 D2 2.07720 0.00120 0.00321 -0.07483 -0.07210 2.00510 D3 -2.07107 -0.00086 -0.00531 -0.08045 -0.08580 -2.15686 D4 -3.06544 0.00040 -0.01641 -0.10716 -0.12327 3.09447 D5 -1.03211 0.00093 -0.00358 -0.12344 -0.12706 -1.15917 D6 1.10282 -0.00113 -0.01210 -0.12907 -0.14076 0.96206 D7 -3.12018 -0.00119 -0.00450 -0.05281 -0.05763 3.10537 D8 0.01897 -0.00056 -0.00399 -0.03686 -0.04116 -0.02219 D9 -0.01104 -0.00104 0.00232 -0.00461 -0.00197 -0.01301 D10 3.12811 -0.00041 0.00283 0.01135 0.01450 -3.14057 D11 -2.09686 -0.00023 0.00052 -0.07212 -0.07151 -2.16837 D12 2.13593 0.00027 -0.00873 -0.05492 -0.06351 2.07242 D13 0.03709 -0.00090 -0.00779 -0.07164 -0.07935 -0.04226 D14 2.06056 -0.00023 0.00711 -0.08845 -0.08147 1.97909 D15 0.01017 0.00026 -0.00214 -0.07124 -0.07347 -0.06330 D16 -2.08867 -0.00091 -0.00120 -0.08797 -0.08931 -2.17798 D17 0.01421 0.00056 -0.00299 -0.06648 -0.06947 -0.05526 D18 -2.03618 0.00106 -0.01223 -0.04927 -0.06147 -2.09765 D19 2.14816 -0.00011 -0.01130 -0.06600 -0.07731 2.07086 D20 0.71342 0.00002 -0.00374 -0.00564 -0.00924 0.70418 D21 -2.44780 -0.00038 0.00038 -0.00073 -0.00028 -2.44808 D22 2.84637 0.00063 -0.01184 0.00160 -0.01004 2.83633 D23 -0.31485 0.00023 -0.00772 0.00652 -0.00109 -0.31593 D24 -1.40164 0.00136 0.00060 -0.01089 -0.01052 -1.41215 D25 1.72033 0.00096 0.00473 -0.00598 -0.00156 1.71876 D26 0.01797 0.00124 -0.00378 0.01812 0.01428 0.03225 D27 -3.12677 0.00161 -0.00311 0.02842 0.02524 -3.10153 D28 3.13992 0.00074 0.00035 0.02259 0.02300 -3.12026 D29 -0.00482 0.00112 0.00101 0.03289 0.03396 0.02914 Item Value Threshold Converged? Maximum Force 0.023420 0.000450 NO RMS Force 0.006419 0.000300 NO Maximum Displacement 0.481380 0.001800 NO RMS Displacement 0.115647 0.001200 NO Predicted change in Energy=-1.869316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.857298 2.831750 -0.779288 2 1 0 -7.841194 3.230967 -0.943400 3 6 0 -6.774081 1.510491 -0.016910 4 1 0 -7.781054 1.218473 0.251614 5 1 0 -6.378337 0.776186 -0.707188 6 6 0 -5.894845 1.454800 1.301196 7 1 0 -5.169195 0.661102 1.184877 8 1 0 -6.557845 1.202251 2.121978 9 6 0 -5.134493 2.705433 1.707547 10 1 0 -5.634009 3.644740 1.590715 11 6 0 -3.916150 2.672138 2.197681 12 1 0 -3.382940 1.746845 2.308262 13 1 0 -3.418397 3.570038 2.509722 14 6 0 -5.815147 3.502057 -1.212481 15 1 0 -4.815616 3.154020 -1.039743 16 1 0 -5.932870 4.427649 -1.742927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074411 0.000000 3 C 1.527701 2.226466 0.000000 4 H 2.125734 2.341326 1.082301 0.000000 5 H 2.111858 2.867350 1.082728 1.755715 0.000000 6 C 2.674083 3.461395 1.585421 2.171465 2.174370 7 H 3.379253 4.274734 2.177479 2.829037 2.248372 8 H 3.341000 3.893483 2.171776 2.234897 2.866693 9 C 3.027930 3.824910 2.662684 3.366760 3.331678 10 H 2.788243 3.385943 2.905037 3.505676 3.750064 11 C 4.187860 5.058127 3.797579 4.564844 4.253852 12 H 4.772960 5.714189 4.118510 4.883890 4.359761 13 H 4.815464 5.621402 4.678271 5.446255 5.188002 14 C 1.312649 2.061738 2.513022 3.350093 2.828935 15 H 2.083305 3.028090 2.753718 3.769319 2.864748 16 H 2.080879 2.390186 3.492360 4.206279 3.821567 6 7 8 9 10 6 C 0.000000 7 H 1.081691 0.000000 8 H 1.084912 1.760497 0.000000 9 C 1.518992 2.110373 2.111217 0.000000 10 H 2.224341 3.046777 2.664857 1.070264 0.000000 11 C 2.490147 2.576851 3.024046 1.313659 2.065285 12 H 2.721973 2.373087 3.226656 2.085111 3.030543 13 H 3.473840 3.644505 3.951316 2.082310 2.399811 14 C 3.242867 3.773010 4.118170 3.102332 2.812664 15 H 3.087406 3.359850 4.103808 2.801877 2.798192 16 H 4.255109 4.831367 5.072600 3.938173 3.437358 11 12 13 14 15 11 C 0.000000 12 H 1.073642 0.000000 13 H 1.073011 1.834632 0.000000 14 C 3.990509 4.625152 4.427621 0.000000 15 H 3.394431 3.904079 3.837186 1.072395 0.000000 16 H 4.762076 5.486436 5.014289 1.073290 1.834354 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.762673 0.139887 -0.237439 2 1 0 2.517147 0.023635 -0.993491 3 6 0 0.989912 -1.117781 0.156238 4 1 0 1.353060 -1.934768 -0.453706 5 1 0 1.238438 -1.326325 1.189216 6 6 0 -0.590825 -1.099918 0.035778 7 1 0 -1.002013 -1.355846 1.002981 8 1 0 -0.869861 -1.870117 -0.675534 9 6 0 -1.259807 0.188038 -0.412519 10 1 0 -0.785503 0.742101 -1.195791 11 6 0 -2.382135 0.628272 0.109281 12 1 0 -2.870396 0.104247 0.909097 13 1 0 -2.849788 1.523227 -0.253634 14 6 0 1.542775 1.331114 0.268198 15 1 0 0.776562 1.494637 1.000461 16 1 0 2.116796 2.181533 -0.046822 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7109513 2.3594104 1.8062568 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6184812008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\gauche 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 -0.005920 0.008231 -0.015420 Ang= -2.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723217. 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) = -231.677147053 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000638512 -0.000972202 0.011237690 2 1 -0.001401834 -0.001660442 -0.000785153 3 6 0.001295975 0.006257564 -0.000397919 4 1 0.000721112 -0.003158695 -0.002313179 5 1 -0.002396451 -0.003249225 0.000851739 6 6 -0.000263873 0.007267676 -0.003132513 7 1 -0.002232975 -0.003320461 0.003017112 8 1 0.000689500 -0.002692494 -0.000063254 9 6 -0.004317995 -0.002977151 -0.006209888 10 1 -0.002940944 0.000655124 0.001238368 11 6 0.001533443 0.001370233 0.000832003 12 1 0.002341123 0.000495669 0.000579357 13 1 0.001744723 -0.000969606 0.000738353 14 6 0.001252732 0.001493133 -0.003443016 15 1 0.001463502 0.001289483 -0.001463456 16 1 0.001873449 0.000171395 -0.000686243 ------------------------------------------------------------------- Cartesian Forces: Max 0.011237690 RMS 0.002958732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006998036 RMS 0.002286483 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.15D-03 DEPred=-1.87D-03 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 5.0454D-01 1.1359D+00 Trust test= 1.68D+00 RLast= 3.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00237 0.00248 0.01244 0.01325 Eigenvalues --- 0.02672 0.02682 0.02684 0.02752 0.03454 Eigenvalues --- 0.03508 0.05236 0.05480 0.09985 0.10053 Eigenvalues --- 0.13260 0.13569 0.14643 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16025 0.20492 0.22036 Eigenvalues --- 0.22206 0.27724 0.28310 0.28539 0.36745 Eigenvalues --- 0.37142 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37351 0.44158 Eigenvalues --- 0.53926 0.77778 RFO step: Lambda=-4.42729857D-03 EMin= 2.25296456D-03 Quartic linear search produced a step of -0.02420. Iteration 1 RMS(Cart)= 0.13941705 RMS(Int)= 0.00837935 Iteration 2 RMS(Cart)= 0.01213266 RMS(Int)= 0.00049696 Iteration 3 RMS(Cart)= 0.00010900 RMS(Int)= 0.00049394 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00049394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03034 0.00079 -0.00013 0.00272 0.00259 2.03294 R2 2.88694 -0.00236 0.00066 -0.01449 -0.01382 2.87311 R3 2.48055 0.00700 0.00107 0.01017 0.01123 2.49178 R4 2.04525 -0.00039 -0.00033 0.00014 -0.00019 2.04506 R5 2.04606 0.00078 -0.00035 0.00361 0.00326 2.04932 R6 2.99601 -0.00440 -0.00012 -0.02692 -0.02704 2.96897 R7 2.04410 0.00061 -0.00032 0.00295 0.00263 2.04673 R8 2.05019 0.00016 -0.00041 0.00215 0.00173 2.05192 R9 2.87048 -0.00275 0.00079 -0.01526 -0.01447 2.85601 R10 2.02250 0.00181 -0.00021 0.00791 0.00770 2.03020 R11 2.48246 0.00599 0.00109 0.00761 0.00870 2.49115 R12 2.02889 0.00080 -0.00010 0.00259 0.00249 2.03138 R13 2.02770 0.00021 -0.00007 0.00079 0.00071 2.02841 R14 2.02653 0.00071 -0.00013 0.00321 0.00308 2.02961 R15 2.02822 0.00028 -0.00008 0.00102 0.00094 2.02916 A1 2.03473 -0.00339 0.00079 -0.02030 -0.02156 2.01317 A2 2.07933 -0.00034 -0.00007 0.00485 0.00263 2.08196 A3 2.16891 0.00376 -0.00073 0.01778 0.01497 2.18388 A4 1.88229 0.00214 -0.00013 0.01940 0.01931 1.90161 A5 1.86326 0.00276 -0.00049 0.03793 0.03757 1.90083 A6 2.06631 -0.00515 0.00051 -0.04682 -0.04598 2.02033 A7 1.89152 -0.00285 0.00035 -0.04083 -0.04069 1.85083 A8 1.87573 0.00154 -0.00050 0.01673 0.01641 1.89213 A9 1.87918 0.00147 0.00029 0.01090 0.01160 1.89078 A10 1.88431 0.00162 -0.00028 0.02082 0.02107 1.90538 A11 1.87366 0.00200 0.00010 0.00708 0.00730 1.88096 A12 2.06132 -0.00659 0.00047 -0.05270 -0.05191 2.00941 A13 1.89706 -0.00295 0.00024 -0.03791 -0.03792 1.85914 A14 1.87244 0.00373 0.00006 0.03853 0.03885 1.91129 A15 1.87043 0.00215 -0.00060 0.02199 0.02118 1.89161 A16 2.04852 -0.00317 0.00090 -0.02379 -0.02319 2.02534 A17 2.14502 0.00306 -0.00083 0.01892 0.01777 2.16280 A18 2.08959 0.00010 -0.00008 0.00444 0.00403 2.09362 A19 2.11867 0.00168 -0.00036 0.01265 0.01228 2.13095 A20 2.11475 0.00130 -0.00036 0.01013 0.00976 2.12450 A21 2.04974 -0.00298 0.00072 -0.02273 -0.02202 2.02773 A22 2.11894 0.00176 -0.00029 0.01226 0.01187 2.13081 A23 2.11344 0.00109 -0.00040 0.00946 0.00897 2.12241 A24 2.05073 -0.00283 0.00069 -0.02142 -0.02083 2.02990 D1 -0.02445 0.00010 0.00165 0.08697 0.08883 0.06438 D2 2.00510 -0.00075 0.00174 0.06842 0.07076 2.07585 D3 -2.15686 -0.00006 0.00208 0.08187 0.08419 -2.07267 D4 3.09447 0.00213 0.00298 0.20824 0.21073 -2.97798 D5 -1.15917 0.00128 0.00307 0.18969 0.19266 -0.96651 D6 0.96206 0.00197 0.00341 0.20314 0.20610 1.16815 D7 3.10537 0.00152 0.00139 0.07349 0.07530 -3.10251 D8 -0.02219 0.00062 0.00100 0.04676 0.04818 0.02598 D9 -0.01301 -0.00052 0.00005 -0.05038 -0.05075 -0.06376 D10 -3.14057 -0.00142 -0.00035 -0.07711 -0.07787 3.06474 D11 -2.16837 -0.00113 0.00173 0.01680 0.01854 -2.14983 D12 2.07242 0.00044 0.00154 0.04675 0.04833 2.12075 D13 -0.04226 0.00050 0.00192 0.04810 0.04992 0.00766 D14 1.97909 -0.00161 0.00197 0.01019 0.01220 1.99129 D15 -0.06330 -0.00005 0.00178 0.04014 0.04199 -0.02131 D16 -2.17798 0.00002 0.00216 0.04149 0.04358 -2.13440 D17 -0.05526 0.00017 0.00168 0.04370 0.04541 -0.00985 D18 -2.09765 0.00173 0.00149 0.07364 0.07520 -2.02245 D19 2.07086 0.00180 0.00187 0.07499 0.07679 2.14764 D20 0.70418 0.00096 0.00022 0.14918 0.14935 0.85353 D21 -2.44808 0.00023 0.00001 0.10216 0.10238 -2.34570 D22 2.83633 0.00156 0.00024 0.17173 0.17155 3.00789 D23 -0.31593 0.00083 0.00003 0.12471 0.12459 -0.19134 D24 -1.41215 0.00108 0.00025 0.15808 0.15839 -1.25376 D25 1.71876 0.00036 0.00004 0.11105 0.11143 1.83020 D26 0.03225 0.00073 -0.00035 0.03885 0.03871 0.07095 D27 -3.10153 0.00049 -0.00061 0.03272 0.03230 -3.06923 D28 -3.12026 -0.00003 -0.00056 -0.00940 -0.01015 -3.13041 D29 0.02914 -0.00027 -0.00082 -0.01553 -0.01655 0.01259 Item Value Threshold Converged? Maximum Force 0.006998 0.000450 NO RMS Force 0.002286 0.000300 NO Maximum Displacement 0.376263 0.001800 NO RMS Displacement 0.138462 0.001200 NO Predicted change in Energy=-2.918830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.773683 2.886431 -0.671093 2 1 0 -7.737357 3.358362 -0.748066 3 6 0 -6.768808 1.522203 0.000051 4 1 0 -7.787978 1.239679 0.229464 5 1 0 -6.405003 0.784265 -0.706440 6 6 0 -5.915226 1.410975 1.314364 7 1 0 -5.182824 0.621735 1.197064 8 1 0 -6.579028 1.099675 2.115289 9 6 0 -5.221102 2.684687 1.738604 10 1 0 -5.830963 3.568831 1.762299 11 6 0 -3.963027 2.742192 2.128160 12 1 0 -3.319329 1.881476 2.109152 13 1 0 -3.523600 3.654411 2.484423 14 6 0 -5.729351 3.455695 -1.240298 15 1 0 -4.753993 3.006405 -1.221756 16 1 0 -5.812198 4.391920 -1.759565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075784 0.000000 3 C 1.520387 2.206637 0.000000 4 H 2.133445 2.333869 1.082200 0.000000 5 H 2.134544 2.898772 1.084452 1.730877 0.000000 6 C 2.618389 3.371364 1.571112 2.171072 2.171703 7 H 3.339115 4.218803 2.181520 2.846916 2.267921 8 H 3.315767 3.826512 2.165358 2.244437 2.844630 9 C 2.873647 3.601237 2.601794 3.309745 3.315338 10 H 2.697367 3.159204 2.858979 3.406530 3.765369 11 C 3.969435 4.785176 3.726880 4.526902 4.222758 12 H 4.546675 5.464783 4.059100 4.890190 4.318890 13 H 4.594574 5.319058 4.609749 5.394505 5.169316 14 C 1.318593 2.069748 2.521375 3.362867 2.806787 15 H 2.096848 3.041171 2.784807 3.799003 2.815900 16 H 2.091823 2.407823 3.499518 4.218598 3.804690 6 7 8 9 10 6 C 0.000000 7 H 1.083084 0.000000 8 H 1.085828 1.738088 0.000000 9 C 1.511334 2.133191 2.120877 0.000000 10 H 2.205468 3.070008 2.604023 1.074338 0.000000 11 C 2.499096 2.617476 3.088930 1.318261 2.075180 12 H 2.755311 2.427234 3.352147 2.097425 3.045616 13 H 3.481654 3.688826 3.999822 2.092396 2.419237 14 C 3.277457 3.777665 4.187212 3.118754 3.006445 15 H 3.213372 3.423629 4.254673 3.014204 3.221921 16 H 4.283186 4.832397 5.142119 3.937159 3.616815 11 12 13 14 15 11 C 0.000000 12 H 1.074960 0.000000 13 H 1.073388 1.823692 0.000000 14 C 3.869818 4.416467 4.333401 0.000000 15 H 3.452155 3.797192 3.958477 1.074025 0.000000 16 H 4.610362 5.242489 4.877810 1.073787 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.634870 0.161901 -0.310501 2 1 0 2.294842 0.054245 -1.153210 3 6 0 0.969142 -1.120422 0.162816 4 1 0 1.347138 -1.949132 -0.421578 5 1 0 1.268567 -1.314576 1.186869 6 6 0 -0.600365 -1.140233 0.094627 7 1 0 -0.996537 -1.351817 1.080199 8 1 0 -0.894025 -1.970212 -0.540921 9 6 0 -1.235355 0.120799 -0.444555 10 1 0 -0.825764 0.499840 -1.362578 11 6 0 -2.273253 0.716305 0.108576 12 1 0 -2.704163 0.372451 1.031408 13 1 0 -2.737254 1.573908 -0.340182 14 6 0 1.542983 1.331404 0.291584 15 1 0 0.925653 1.480215 1.157775 16 1 0 2.093405 2.186548 -0.053066 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3919463 2.5024203 1.8866711 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7116314399 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\gauche 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.012853 -0.006736 0.005594 Ang= 1.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723261. 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) = -231.678855231 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001532895 -0.003154359 -0.008976396 2 1 0.000877682 0.002527141 0.002159548 3 6 0.001681359 0.000326245 0.000210896 4 1 -0.000688641 0.001065705 -0.000385272 5 1 0.000841466 0.001377539 -0.000577821 6 6 -0.000339958 0.000468175 0.000159544 7 1 0.000944276 0.000582338 0.000422149 8 1 0.000398188 0.000982981 0.001012864 9 6 0.001814955 -0.002775994 0.005277933 10 1 0.000719161 -0.000791220 0.000594535 11 6 -0.001658437 0.000835681 -0.001236364 12 1 -0.000494082 -0.000158914 0.000188624 13 1 0.000216903 0.000306656 -0.000775641 14 6 -0.002713450 -0.002493501 -0.000030193 15 1 -0.000179223 0.000237501 0.000528506 16 1 0.000112695 0.000664026 0.001427089 ------------------------------------------------------------------- Cartesian Forces: Max 0.008976396 RMS 0.001931695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007359027 RMS 0.001813791 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 1 2 3 4 DE= -1.71D-03 DEPred=-2.92D-03 R= 5.85D-01 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6926D+00 Trust test= 5.85D-01 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00237 0.00270 0.01270 0.01801 Eigenvalues --- 0.02676 0.02681 0.02742 0.02848 0.03611 Eigenvalues --- 0.03755 0.05250 0.05527 0.09657 0.09824 Eigenvalues --- 0.12191 0.13340 0.13391 0.15992 0.15995 Eigenvalues --- 0.16000 0.16018 0.16045 0.19590 0.22076 Eigenvalues --- 0.22246 0.27650 0.27835 0.28528 0.36727 Eigenvalues --- 0.37138 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37337 0.52920 Eigenvalues --- 0.54148 0.72702 RFO step: Lambda=-1.31648560D-03 EMin= 2.19295648D-03 Quartic linear search produced a step of -0.18526. Iteration 1 RMS(Cart)= 0.07420363 RMS(Int)= 0.00271496 Iteration 2 RMS(Cart)= 0.00418674 RMS(Int)= 0.00024130 Iteration 3 RMS(Cart)= 0.00000861 RMS(Int)= 0.00024121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03294 0.00017 -0.00048 0.00074 0.00026 2.03319 R2 2.87311 0.00018 0.00256 -0.00372 -0.00116 2.87196 R3 2.49178 -0.00372 -0.00208 0.00194 -0.00014 2.49163 R4 2.04506 0.00029 0.00004 -0.00060 -0.00056 2.04450 R5 2.04932 -0.00028 -0.00060 -0.00074 -0.00134 2.04798 R6 2.96897 0.00563 0.00501 -0.00159 0.00342 2.97239 R7 2.04673 0.00017 -0.00049 0.00007 -0.00041 2.04632 R8 2.05192 0.00022 -0.00032 -0.00035 -0.00067 2.05125 R9 2.85601 -0.00077 0.00268 -0.00519 -0.00251 2.85350 R10 2.03020 -0.00105 -0.00143 0.00081 -0.00062 2.02959 R11 2.49115 -0.00234 -0.00161 0.00290 0.00128 2.49244 R12 2.03138 -0.00017 -0.00046 0.00006 -0.00040 2.03098 R13 2.02841 0.00009 -0.00013 0.00010 -0.00003 2.02838 R14 2.02961 -0.00025 -0.00057 0.00042 -0.00015 2.02946 R15 2.02916 -0.00012 -0.00017 -0.00029 -0.00047 2.02870 A1 2.01317 0.00190 0.00399 0.00765 0.01056 2.02373 A2 2.08196 -0.00078 -0.00049 0.00117 -0.00040 2.08156 A3 2.18388 -0.00097 -0.00277 -0.00214 -0.00599 2.17789 A4 1.90161 -0.00267 -0.00358 -0.00232 -0.00591 1.89570 A5 1.90083 -0.00339 -0.00696 0.00299 -0.00399 1.89684 A6 2.02033 0.00736 0.00852 -0.00887 -0.00041 2.01992 A7 1.85083 0.00143 0.00754 -0.00293 0.00463 1.85546 A8 1.89213 -0.00194 -0.00304 0.00667 0.00359 1.89572 A9 1.89078 -0.00117 -0.00215 0.00487 0.00263 1.89342 A10 1.90538 -0.00160 -0.00390 0.00540 0.00138 1.90676 A11 1.88096 -0.00036 -0.00135 0.01159 0.01020 1.89116 A12 2.00941 0.00621 0.00962 -0.01330 -0.00374 2.00567 A13 1.85914 0.00093 0.00703 -0.00646 0.00058 1.85972 A14 1.91129 -0.00239 -0.00720 0.00260 -0.00465 1.90664 A15 1.89161 -0.00309 -0.00392 0.00056 -0.00331 1.88829 A16 2.02534 -0.00007 0.00430 -0.00487 -0.00076 2.02457 A17 2.16280 0.00085 -0.00329 0.00685 0.00337 2.16617 A18 2.09362 -0.00075 -0.00075 -0.00035 -0.00129 2.09233 A19 2.13095 -0.00048 -0.00228 0.00044 -0.00185 2.12910 A20 2.12450 0.00017 -0.00181 0.00261 0.00078 2.12529 A21 2.02773 0.00031 0.00408 -0.00304 0.00102 2.02875 A22 2.13081 -0.00007 -0.00220 0.00207 -0.00040 2.13041 A23 2.12241 -0.00017 -0.00166 0.00117 -0.00076 2.12165 A24 2.02990 0.00025 0.00386 -0.00281 0.00078 2.03068 D1 0.06438 0.00231 -0.01646 0.17024 0.15386 0.21824 D2 2.07585 0.00073 -0.01311 0.16713 0.15403 2.22989 D3 -2.07267 0.00174 -0.01560 0.16960 0.15408 -1.91860 D4 -2.97798 0.00058 -0.03904 0.09086 0.05179 -2.92619 D5 -0.96651 -0.00101 -0.03569 0.08775 0.05196 -0.91455 D6 1.16815 0.00000 -0.03818 0.09022 0.05200 1.22015 D7 -3.10251 -0.00142 -0.01395 -0.05167 -0.06553 3.11515 D8 0.02598 0.00038 -0.00893 -0.01015 -0.01899 0.00699 D9 -0.06376 0.00052 0.00940 0.03092 0.04024 -0.02352 D10 3.06474 0.00231 0.01443 0.07244 0.08677 -3.13167 D11 -2.14983 0.00033 -0.00343 0.01333 0.00991 -2.13992 D12 2.12075 0.00026 -0.00895 0.01194 0.00297 2.12372 D13 0.00766 0.00042 -0.00925 0.01137 0.00214 0.00980 D14 1.99129 0.00018 -0.00226 0.01739 0.01514 2.00643 D15 -0.02131 0.00011 -0.00778 0.01600 0.00820 -0.01311 D16 -2.13440 0.00028 -0.00807 0.01543 0.00737 -2.12703 D17 -0.00985 0.00012 -0.00841 0.01486 0.00644 -0.00341 D18 -2.02245 0.00005 -0.01393 0.01346 -0.00050 -2.02295 D19 2.14764 0.00021 -0.01422 0.01289 -0.00132 2.14632 D20 0.85353 0.00047 -0.02767 0.12300 0.09533 0.94886 D21 -2.34570 0.00110 -0.01897 0.15568 0.13667 -2.20903 D22 3.00789 0.00101 -0.03178 0.12246 0.09076 3.09865 D23 -0.19134 0.00164 -0.02308 0.15514 0.13210 -0.05925 D24 -1.25376 -0.00089 -0.02934 0.11649 0.08713 -1.16663 D25 1.83020 -0.00026 -0.02064 0.14917 0.12847 1.95867 D26 0.07095 -0.00064 -0.00717 -0.02377 -0.03097 0.03999 D27 -3.06923 -0.00108 -0.00598 -0.03654 -0.04256 -3.11179 D28 -3.13041 0.00004 0.00188 0.01000 0.01191 -3.11850 D29 0.01259 -0.00040 0.00307 -0.00278 0.00032 0.01291 Item Value Threshold Converged? Maximum Force 0.007359 0.000450 NO RMS Force 0.001814 0.000300 NO Maximum Displacement 0.268124 0.001800 NO RMS Displacement 0.075714 0.001200 NO Predicted change in Energy=-9.137535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.745121 2.879842 -0.670038 2 1 0 -7.674081 3.422203 -0.648109 3 6 0 -6.757021 1.513253 -0.005200 4 1 0 -7.783679 1.232609 0.189027 5 1 0 -6.369218 0.783005 -0.705804 6 6 0 -5.942955 1.399087 1.335825 7 1 0 -5.197870 0.619690 1.235902 8 1 0 -6.620932 1.079965 2.121165 9 6 0 -5.271165 2.675407 1.782840 10 1 0 -5.908412 3.534773 1.877228 11 6 0 -3.987608 2.774461 2.069677 12 1 0 -3.315445 1.942121 1.967267 13 1 0 -3.554074 3.695420 2.410276 14 6 0 -5.694446 3.424316 -1.251515 15 1 0 -4.739577 2.933542 -1.278441 16 1 0 -5.741868 4.399249 -1.698444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075919 0.000000 3 C 1.519775 2.213237 0.000000 4 H 2.128374 2.346728 1.081902 0.000000 5 H 2.130565 2.944717 1.083743 1.733080 0.000000 6 C 2.619082 3.320510 1.572922 2.175115 2.174742 7 H 3.336897 4.187505 2.183974 2.856226 2.273532 8 H 3.323521 3.776781 2.174324 2.260184 2.853646 9 C 2.868963 3.498746 2.599127 3.306756 3.313647 10 H 2.759996 3.083438 2.889674 3.415641 3.802186 11 C 3.888575 4.625583 3.683125 4.508249 4.164283 12 H 4.426892 5.294199 3.989862 4.861138 4.220709 13 H 4.509577 5.138368 4.566755 5.374844 5.110494 14 C 1.318516 2.069555 2.516849 3.353153 2.780222 15 H 2.096484 3.040957 2.776409 3.783278 2.758342 16 H 2.091108 2.406506 3.496654 4.214161 3.802120 6 7 8 9 10 6 C 0.000000 7 H 1.082865 0.000000 8 H 1.085473 1.738002 0.000000 9 C 1.510006 2.128495 2.117020 0.000000 10 H 2.203512 3.068205 2.567737 1.074012 0.000000 11 C 2.500715 2.608248 3.131831 1.318941 2.074753 12 H 2.756341 2.413968 3.419539 2.096798 3.044360 13 H 3.483439 3.679856 4.041016 2.093443 2.419268 14 C 3.295093 3.781502 4.210621 3.153941 3.137996 15 H 3.261450 3.447588 4.304946 3.117797 3.418464 16 H 4.271790 4.815744 5.136128 3.913123 3.682457 11 12 13 14 15 11 C 0.000000 12 H 1.074747 0.000000 13 H 1.073371 1.824077 0.000000 14 C 3.790241 4.268150 4.250107 0.000000 15 H 3.435208 3.680446 3.948735 1.073946 0.000000 16 H 4.462745 5.036114 4.707802 1.073540 1.824633 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.610315 0.162261 -0.321624 2 1 0 2.159610 0.081010 -1.243185 3 6 0 0.961411 -1.116872 0.180829 4 1 0 1.358436 -1.950252 -0.383404 5 1 0 1.260120 -1.276448 1.210299 6 6 0 -0.609027 -1.161539 0.104593 7 1 0 -1.009450 -1.343535 1.094106 8 1 0 -0.897565 -2.010762 -0.506813 9 6 0 -1.253341 0.075877 -0.473146 10 1 0 -0.902805 0.380822 -1.441461 11 6 0 -2.205152 0.763411 0.127653 12 1 0 -2.566629 0.501001 1.105178 13 1 0 -2.656016 1.623298 -0.329993 14 6 0 1.539095 1.330549 0.285432 15 1 0 0.983416 1.467932 1.194115 16 1 0 2.011069 2.204806 -0.121268 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2424002 2.5644640 1.9200049 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9850904076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\gauche 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.007383 -0.004719 0.002610 Ang= 1.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723419. 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) = -231.679781724 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001998111 0.001286016 -0.000915914 2 1 0.000249613 0.000376871 -0.000092053 3 6 -0.000347250 0.000133825 -0.002929814 4 1 -0.000648033 -0.000122073 -0.000003484 5 1 0.001046486 0.000283387 0.000101579 6 6 0.000202944 0.001076145 0.002155262 7 1 0.000645590 0.000233325 -0.000190632 8 1 -0.000681025 0.000152242 0.000080477 9 6 0.004514831 -0.001547739 0.001154555 10 1 0.000134208 -0.000174045 0.000887832 11 6 -0.003218055 0.000541600 -0.000940094 12 1 -0.000346493 -0.000261640 0.000372861 13 1 -0.000059029 0.000067149 0.000061105 14 6 -0.002961619 -0.001471318 0.001487630 15 1 -0.000440168 -0.000428871 -0.000756426 16 1 -0.000090110 -0.000144874 -0.000472884 ------------------------------------------------------------------- Cartesian Forces: Max 0.004514831 RMS 0.001250491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004630905 RMS 0.001269126 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.26D-04 DEPred=-9.14D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 1.4270D+00 1.2530D+00 Trust test= 1.01D+00 RLast= 4.18D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00224 0.00327 0.01263 0.02013 Eigenvalues --- 0.02671 0.02685 0.02717 0.03478 0.03663 Eigenvalues --- 0.03986 0.05238 0.05478 0.09651 0.10106 Eigenvalues --- 0.12154 0.13370 0.13451 0.15962 0.16000 Eigenvalues --- 0.16000 0.16014 0.16059 0.19587 0.21780 Eigenvalues --- 0.22163 0.27487 0.27822 0.28533 0.36691 Eigenvalues --- 0.37126 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37351 0.47026 Eigenvalues --- 0.53959 0.66368 RFO step: Lambda=-1.08868481D-03 EMin= 1.61018181D-03 Quartic linear search produced a step of 0.23055. Iteration 1 RMS(Cart)= 0.09283289 RMS(Int)= 0.00924452 Iteration 2 RMS(Cart)= 0.01262385 RMS(Int)= 0.00017476 Iteration 3 RMS(Cart)= 0.00015042 RMS(Int)= 0.00012081 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03319 -0.00003 0.00006 -0.00066 -0.00060 2.03259 R2 2.87196 -0.00003 -0.00027 0.00008 -0.00019 2.87177 R3 2.49163 -0.00374 -0.00003 -0.00254 -0.00257 2.48906 R4 2.04450 0.00065 -0.00013 0.00001 -0.00012 2.04438 R5 2.04798 0.00012 -0.00031 -0.00209 -0.00240 2.04558 R6 2.97239 0.00366 0.00079 0.00501 0.00580 2.97819 R7 2.04632 0.00029 -0.00010 -0.00100 -0.00110 2.04522 R8 2.05125 0.00044 -0.00015 -0.00103 -0.00119 2.05006 R9 2.85350 -0.00025 -0.00058 0.00041 -0.00017 2.85333 R10 2.02959 -0.00014 -0.00014 -0.00015 -0.00029 2.02930 R11 2.49244 -0.00361 0.00030 -0.00185 -0.00156 2.49088 R12 2.03098 -0.00005 -0.00009 -0.00094 -0.00103 2.02995 R13 2.02838 0.00005 -0.00001 -0.00034 -0.00034 2.02803 R14 2.02946 -0.00018 -0.00003 -0.00073 -0.00077 2.02869 R15 2.02870 0.00007 -0.00011 -0.00053 -0.00063 2.02806 A1 2.02373 0.00055 0.00243 0.01345 0.01536 2.03909 A2 2.08156 -0.00033 -0.00009 -0.00117 -0.00177 2.07979 A3 2.17789 -0.00022 -0.00138 -0.01231 -0.01421 2.16368 A4 1.89570 -0.00115 -0.00136 -0.00541 -0.00679 1.88891 A5 1.89684 -0.00151 -0.00092 0.00025 -0.00066 1.89618 A6 2.01992 0.00429 -0.00009 -0.00460 -0.00471 2.01521 A7 1.85546 0.00084 0.00107 0.01295 0.01401 1.86947 A8 1.89572 -0.00168 0.00083 -0.00200 -0.00122 1.89450 A9 1.89342 -0.00100 0.00061 0.00045 0.00105 1.89447 A10 1.90676 -0.00118 0.00032 -0.00130 -0.00106 1.90570 A11 1.89116 -0.00155 0.00235 0.00200 0.00435 1.89551 A12 2.00567 0.00463 -0.00086 -0.00281 -0.00370 2.00197 A13 1.85972 0.00089 0.00013 0.00994 0.01007 1.86979 A14 1.90664 -0.00173 -0.00107 -0.00974 -0.01085 1.89579 A15 1.88829 -0.00127 -0.00076 0.00316 0.00241 1.89070 A16 2.02457 -0.00004 -0.00018 0.00282 0.00256 2.02714 A17 2.16617 0.00063 0.00078 0.00088 0.00158 2.16775 A18 2.09233 -0.00059 -0.00030 -0.00366 -0.00403 2.08830 A19 2.12910 -0.00034 -0.00043 -0.00513 -0.00558 2.12353 A20 2.12529 0.00009 0.00018 -0.00108 -0.00092 2.12436 A21 2.02875 0.00025 0.00024 0.00633 0.00654 2.03529 A22 2.13041 -0.00018 -0.00009 -0.00361 -0.00381 2.12660 A23 2.12165 0.00016 -0.00018 -0.00068 -0.00096 2.12069 A24 2.03068 0.00006 0.00018 0.00503 0.00510 2.03578 D1 0.21824 0.00060 0.03547 0.19448 0.23006 0.44830 D2 2.22989 0.00017 0.03551 0.20704 0.24263 2.47252 D3 -1.91860 0.00069 0.03552 0.20460 0.24019 -1.67841 D4 -2.92619 0.00134 0.01194 0.18268 0.19455 -2.73165 D5 -0.91455 0.00092 0.01198 0.19523 0.20712 -0.70743 D6 1.22015 0.00144 0.01199 0.19279 0.20468 1.42483 D7 3.11515 0.00120 -0.01511 0.01867 0.00370 3.11884 D8 0.00699 -0.00004 -0.00438 -0.00893 -0.01317 -0.00618 D9 -0.02352 0.00043 0.00928 0.03081 0.03996 0.01644 D10 -3.13167 -0.00081 0.02001 0.00322 0.02309 -3.10858 D11 -2.13992 -0.00013 0.00228 -0.03211 -0.02982 -2.16975 D12 2.12372 0.00030 0.00068 -0.04432 -0.04364 2.08008 D13 0.00980 0.00000 0.00049 -0.04799 -0.04749 -0.03769 D14 2.00643 -0.00032 0.00349 -0.02019 -0.01669 1.98974 D15 -0.01311 0.00011 0.00189 -0.03239 -0.03051 -0.04362 D16 -2.12703 -0.00018 0.00170 -0.03607 -0.03436 -2.16139 D17 -0.00341 0.00011 0.00149 -0.03465 -0.03316 -0.03657 D18 -2.02295 0.00054 -0.00011 -0.04685 -0.04698 -2.06993 D19 2.14632 0.00024 -0.00031 -0.05053 -0.05083 2.09548 D20 0.94886 0.00016 0.02198 0.00819 0.03013 0.97899 D21 -2.20903 -0.00022 0.03151 0.01153 0.04303 -2.16601 D22 3.09865 0.00059 0.02092 -0.00318 0.01777 3.11641 D23 -0.05925 0.00020 0.03046 0.00016 0.03066 -0.02859 D24 -1.16663 0.00002 0.02009 0.00514 0.02521 -1.14141 D25 1.95867 -0.00036 0.02962 0.00848 0.03811 1.99677 D26 0.03999 -0.00022 -0.00714 -0.02741 -0.03454 0.00545 D27 -3.11179 0.00024 -0.00981 -0.01220 -0.02199 -3.13378 D28 -3.11850 -0.00062 0.00275 -0.02389 -0.02116 -3.13966 D29 0.01291 -0.00015 0.00007 -0.00867 -0.00861 0.00430 Item Value Threshold Converged? Maximum Force 0.004631 0.000450 NO RMS Force 0.001269 0.000300 NO Maximum Displacement 0.508561 0.001800 NO RMS Displacement 0.102348 0.001200 NO Predicted change in Energy=-7.155373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.721907 2.905216 -0.640307 2 1 0 -7.585000 3.518286 -0.450217 3 6 0 -6.715041 1.518630 -0.018419 4 1 0 -7.741015 1.209713 0.130988 5 1 0 -6.273102 0.825637 -0.722833 6 6 0 -5.949481 1.395180 1.353594 7 1 0 -5.194326 0.624247 1.271478 8 1 0 -6.652688 1.073912 2.114628 9 6 0 -5.289090 2.668729 1.824558 10 1 0 -5.929617 3.524771 1.924983 11 6 0 -4.007299 2.776028 2.112543 12 1 0 -3.337137 1.941407 2.022002 13 1 0 -3.580618 3.700647 2.451302 14 6 0 -5.727637 3.398732 -1.349369 15 1 0 -4.837468 2.832334 -1.547559 16 1 0 -5.762045 4.395474 -1.745717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075602 0.000000 3 C 1.519675 2.223039 0.000000 4 H 2.123254 2.385718 1.081839 0.000000 5 H 2.129058 3.007617 1.082473 1.741062 0.000000 6 C 2.617726 3.230516 1.575989 2.176869 2.177306 7 H 3.345332 4.129772 2.185482 2.851160 2.276311 8 H 3.308796 3.663687 2.179806 2.266655 2.873485 9 C 2.860848 3.341789 2.598582 3.317958 3.294613 10 H 2.755410 2.895153 2.901432 3.443701 3.796609 11 C 3.868328 4.463029 3.667958 4.507831 4.120346 12 H 4.412877 5.161662 3.968916 4.848243 4.171206 13 H 4.478666 4.948448 4.548113 5.375641 5.058685 14 C 1.317156 2.067018 2.506228 3.322191 2.703867 15 H 2.092732 3.037041 2.754881 3.725722 2.601548 16 H 2.089051 2.402279 3.488265 4.193735 3.748494 6 7 8 9 10 6 C 0.000000 7 H 1.082285 0.000000 8 H 1.084844 1.743537 0.000000 9 C 1.509917 2.120091 2.118250 0.000000 10 H 2.205003 3.062804 2.562325 1.073857 0.000000 11 C 2.500963 2.597419 3.145678 1.318118 2.071497 12 H 2.751268 2.397363 3.428413 2.092391 3.039310 13 H 3.483052 3.668825 4.055947 2.092018 2.413657 14 C 3.371860 3.853703 4.273147 3.286190 3.282996 15 H 3.423255 3.598607 4.449572 3.406157 3.705511 16 H 4.317710 4.862913 5.169940 3.994020 3.776273 11 12 13 14 15 11 C 0.000000 12 H 1.074201 0.000000 13 H 1.073189 1.827158 0.000000 14 C 3.915629 4.382285 4.375608 0.000000 15 H 3.753492 3.973224 4.280716 1.073539 0.000000 16 H 4.537389 5.108651 4.780834 1.073206 1.826886 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573911 0.121477 -0.373552 2 1 0 1.926940 0.067970 -1.388158 3 6 0 0.908220 -1.124033 0.187673 4 1 0 1.290462 -1.982618 -0.348142 5 1 0 1.203267 -1.237431 1.222969 6 6 0 -0.665714 -1.144561 0.109889 7 1 0 -1.068843 -1.303647 1.101615 8 1 0 -0.971190 -1.989205 -0.498510 9 6 0 -1.285345 0.105392 -0.467627 10 1 0 -0.949527 0.391088 -1.446797 11 6 0 -2.191495 0.836649 0.150104 12 1 0 -2.549125 0.581898 1.130466 13 1 0 -2.610957 1.715253 -0.301382 14 6 0 1.699520 1.251751 0.290980 15 1 0 1.343708 1.359237 1.298120 16 1 0 2.150683 2.117397 -0.154979 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2736729 2.4864141 1.8976893 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3685896605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\gauche 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 -0.000618 -0.009177 0.020985 Ang= -2.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723187. 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) = -231.680851135 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004934821 0.000553989 0.002396856 2 1 -0.000670555 -0.000723542 0.000448320 3 6 -0.001854032 0.002180972 -0.002577834 4 1 -0.000525854 -0.002044926 -0.000308607 5 1 0.000680831 -0.000269720 -0.000029998 6 6 0.000087214 0.002925686 0.002152234 7 1 -0.000354253 -0.001170122 -0.000271073 8 1 -0.000731677 -0.000508848 0.000025586 9 6 0.003759497 -0.000123270 -0.000802843 10 1 -0.000361049 0.000199499 0.000342827 11 6 -0.003589864 -0.000240070 0.000113944 12 1 0.000767783 0.000217961 -0.000480714 13 1 0.000277371 -0.000254454 0.000498407 14 6 -0.003247594 -0.000636008 -0.000151243 15 1 0.000393735 -0.000080538 -0.000540007 16 1 0.000433627 -0.000026607 -0.000815854 ------------------------------------------------------------------- Cartesian Forces: Max 0.004934821 RMS 0.001504505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002468330 RMS 0.000810796 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.07D-03 DEPred=-7.16D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 5.63D-01 DXNew= 2.1072D+00 1.6897D+00 Trust test= 1.49D+00 RLast= 5.63D-01 DXMaxT set to 1.69D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00255 0.00330 0.01258 0.02028 Eigenvalues --- 0.02676 0.02699 0.03139 0.03453 0.03737 Eigenvalues --- 0.03976 0.05252 0.06394 0.09623 0.10092 Eigenvalues --- 0.12661 0.13383 0.14455 0.15972 0.16000 Eigenvalues --- 0.16003 0.16026 0.17524 0.19636 0.21950 Eigenvalues --- 0.25637 0.27591 0.27942 0.29527 0.36924 Eigenvalues --- 0.37107 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37241 0.37305 0.37504 0.52918 Eigenvalues --- 0.57422 0.82055 RFO step: Lambda=-1.03335424D-03 EMin= 8.16903115D-05 Quartic linear search produced a step of 1.75567. Iteration 1 RMS(Cart)= 0.09667476 RMS(Int)= 0.10129266 Iteration 2 RMS(Cart)= 0.11059686 RMS(Int)= 0.04260071 Iteration 3 RMS(Cart)= 0.07574891 RMS(Int)= 0.00314011 Iteration 4 RMS(Cart)= 0.00425316 RMS(Int)= 0.00019320 Iteration 5 RMS(Cart)= 0.00000888 RMS(Int)= 0.00019302 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03259 0.00020 -0.00105 0.00091 -0.00014 2.03245 R2 2.87177 -0.00139 -0.00033 -0.00780 -0.00813 2.86364 R3 2.48906 -0.00129 -0.00451 -0.00546 -0.00997 2.47909 R4 2.04438 0.00104 -0.00021 0.00335 0.00314 2.04752 R5 2.04558 0.00047 -0.00421 0.00054 -0.00368 2.04190 R6 2.97819 0.00122 0.01017 0.00854 0.01871 2.99690 R7 2.04522 0.00061 -0.00192 0.00190 -0.00002 2.04520 R8 2.05006 0.00064 -0.00209 0.00193 -0.00015 2.04991 R9 2.85333 0.00010 -0.00030 -0.00309 -0.00338 2.84995 R10 2.02930 0.00041 -0.00051 0.00132 0.00081 2.03010 R11 2.49088 -0.00247 -0.00273 -0.00678 -0.00951 2.48137 R12 2.02995 0.00035 -0.00181 0.00075 -0.00106 2.02888 R13 2.02803 0.00005 -0.00060 0.00018 -0.00042 2.02762 R14 2.02869 0.00047 -0.00135 0.00136 0.00001 2.02870 R15 2.02806 0.00026 -0.00111 0.00049 -0.00062 2.02744 A1 2.03909 -0.00186 0.02697 -0.00213 0.02422 2.06331 A2 2.07979 0.00031 -0.00311 0.00207 -0.00160 2.07819 A3 2.16368 0.00160 -0.02495 0.00069 -0.02485 2.13883 A4 1.88891 0.00083 -0.01193 0.00386 -0.00828 1.88063 A5 1.89618 -0.00017 -0.00116 0.00017 -0.00097 1.89521 A6 2.01521 0.00033 -0.00828 -0.00289 -0.01132 2.00389 A7 1.86947 -0.00027 0.02459 0.00280 0.02742 1.89689 A8 1.89450 -0.00091 -0.00214 -0.00499 -0.00738 1.88713 A9 1.89447 0.00014 0.00185 0.00148 0.00331 1.89778 A10 1.90570 -0.00115 -0.00185 -0.00855 -0.01075 1.89495 A11 1.89551 -0.00097 0.00763 0.00073 0.00834 1.90386 A12 2.00197 0.00212 -0.00650 0.00451 -0.00220 1.99977 A13 1.86979 0.00015 0.01768 0.00062 0.01841 1.88821 A14 1.89579 -0.00007 -0.01905 -0.00243 -0.02171 1.87409 A15 1.89070 -0.00018 0.00423 0.00504 0.00930 1.90001 A16 2.02714 -0.00029 0.00450 -0.00378 0.00064 2.02777 A17 2.16775 0.00044 0.00277 0.00675 0.00944 2.17719 A18 2.08830 -0.00015 -0.00708 -0.00298 -0.01014 2.07816 A19 2.12353 0.00049 -0.00979 0.00132 -0.00853 2.11500 A20 2.12436 0.00015 -0.00162 0.00208 0.00040 2.12476 A21 2.03529 -0.00064 0.01148 -0.00338 0.00804 2.04333 A22 2.12660 0.00001 -0.00669 -0.00065 -0.00758 2.11902 A23 2.12069 0.00074 -0.00168 0.00531 0.00339 2.12408 A24 2.03578 -0.00073 0.00896 -0.00457 0.00414 2.03993 D1 0.44830 0.00014 0.40391 0.13982 0.54402 0.99232 D2 2.47252 0.00018 0.42598 0.14528 0.57146 3.04397 D3 -1.67841 0.00046 0.42170 0.14534 0.56721 -1.11120 D4 -2.73165 0.00143 0.34156 0.15904 0.50046 -2.23119 D5 -0.70743 0.00146 0.36364 0.16450 0.52789 -0.17954 D6 1.42483 0.00175 0.35935 0.16456 0.52364 1.94847 D7 3.11884 0.00091 0.00649 0.01840 0.02524 -3.13910 D8 -0.00618 0.00019 -0.02313 0.01181 -0.01096 -0.01715 D9 0.01644 -0.00036 0.07015 -0.00115 0.06864 0.08508 D10 -3.10858 -0.00108 0.04054 -0.00775 0.03244 -3.07615 D11 -2.16975 -0.00049 -0.05236 -0.07767 -0.13002 -2.29977 D12 2.08008 0.00050 -0.07661 -0.07412 -0.15069 1.92939 D13 -0.03769 0.00002 -0.08338 -0.08421 -0.16752 -0.20521 D14 1.98974 -0.00111 -0.02931 -0.07689 -0.10626 1.88348 D15 -0.04362 -0.00012 -0.05356 -0.07334 -0.12693 -0.17055 D16 -2.16139 -0.00060 -0.06033 -0.08343 -0.14376 -2.30515 D17 -0.03657 -0.00037 -0.05822 -0.07832 -0.13658 -0.17315 D18 -2.06993 0.00061 -0.08248 -0.07476 -0.15725 -2.22717 D19 2.09548 0.00014 -0.08925 -0.08485 -0.17408 1.92141 D20 0.97899 0.00040 0.05290 0.03837 0.09113 1.07012 D21 -2.16601 -0.00015 0.07554 0.03174 0.10721 -2.05880 D22 3.11641 0.00031 0.03119 0.02852 0.05983 -3.10694 D23 -0.02859 -0.00024 0.05383 0.02189 0.07591 0.04733 D24 -1.14141 0.00036 0.04427 0.03066 0.07484 -1.06657 D25 1.99677 -0.00019 0.06690 0.02403 0.09092 2.08770 D26 0.00545 0.00085 -0.06064 0.01120 -0.04938 -0.04393 D27 -3.13378 0.00070 -0.03861 0.00260 -0.03596 3.11345 D28 -3.13966 0.00029 -0.03715 0.00435 -0.03285 3.11067 D29 0.00430 0.00013 -0.01512 -0.00425 -0.01943 -0.01513 Item Value Threshold Converged? Maximum Force 0.002468 0.000450 NO RMS Force 0.000811 0.000300 NO Maximum Displacement 1.081939 0.001800 NO RMS Displacement 0.253064 0.001200 NO Predicted change in Energy=-2.644121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.636696 2.956485 -0.591726 2 1 0 -7.266772 3.665329 -0.084477 3 6 0 -6.576265 1.540046 -0.056564 4 1 0 -7.586615 1.148948 -0.042161 5 1 0 -5.982975 0.941413 -0.732721 6 6 0 -5.974371 1.405697 1.404507 7 1 0 -5.232698 0.617521 1.400657 8 1 0 -6.766196 1.122134 2.089575 9 6 0 -5.303735 2.652716 1.923776 10 1 0 -5.927536 3.522252 2.017923 11 6 0 -4.033819 2.740649 2.245923 12 1 0 -3.386140 1.886087 2.191721 13 1 0 -3.600519 3.660944 2.587341 14 6 0 -5.886484 3.367801 -1.586224 15 1 0 -5.245388 2.692175 -2.120097 16 1 0 -5.897260 4.388747 -1.915798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075527 0.000000 3 C 1.515371 2.234817 0.000000 4 H 2.114606 2.536979 1.083500 0.000000 5 H 2.123145 3.080272 1.080529 1.758296 0.000000 6 C 2.613152 2.998885 1.585892 2.181306 2.187093 7 H 3.378099 3.953760 2.186256 2.811594 2.284540 8 H 3.251306 3.383034 2.194683 2.284316 2.934527 9 C 2.863007 2.985294 2.603672 3.367159 3.232166 10 H 2.762837 2.496819 2.941681 3.553739 3.772247 11 C 3.856657 4.091183 3.634133 4.515661 3.988581 12 H 4.411286 4.837983 3.918089 4.814310 4.023471 13 H 4.452089 4.536523 4.510377 5.395680 4.908641 14 C 1.311878 2.061301 2.481198 3.193413 2.573935 15 H 2.083630 3.029318 2.712342 3.490087 2.352449 16 H 2.085979 2.398465 3.468847 4.106182 3.645701 6 7 8 9 10 6 C 0.000000 7 H 1.082273 0.000000 8 H 1.084763 1.755237 0.000000 9 C 1.508128 2.102550 2.123432 0.000000 10 H 2.204151 3.049801 2.543433 1.074284 0.000000 11 C 2.501164 2.580592 3.179610 1.313087 2.061323 12 H 2.747621 2.375882 3.466819 2.082471 3.027530 13 H 3.481438 3.651665 4.088379 2.087532 2.399684 14 C 3.577995 4.112534 4.396409 3.629192 3.607688 15 H 3.822208 4.086571 4.743334 4.044486 4.275226 16 H 4.464187 5.065833 5.241071 4.255397 4.028137 11 12 13 14 15 11 C 0.000000 12 H 1.073639 0.000000 13 H 1.072968 1.831008 0.000000 14 C 4.302445 4.766557 4.767621 0.000000 15 H 4.531266 4.764279 5.079771 1.073543 0.000000 16 H 4.848563 5.425932 5.107149 1.072877 1.828943 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489890 0.100072 -0.437863 2 1 0 1.416232 0.222964 -1.503803 3 6 0 0.804232 -1.094052 0.194822 4 1 0 1.192938 -1.987547 -0.279041 5 1 0 1.058172 -1.120656 1.244751 6 6 0 -0.775185 -1.107309 0.052273 7 1 0 -1.207117 -1.316000 1.022427 8 1 0 -1.063461 -1.904002 -0.625139 9 6 0 -1.371751 0.188496 -0.437062 10 1 0 -1.061840 0.514438 -1.412666 11 6 0 -2.214043 0.929403 0.245431 12 1 0 -2.568021 0.622311 1.211400 13 1 0 -2.589731 1.857635 -0.139931 14 6 0 2.087188 1.028342 0.271061 15 1 0 2.183801 0.942956 1.336834 16 1 0 2.517042 1.898193 -0.186814 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6512610 2.2401408 1.8032425 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9045777658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\gauche 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998866 -0.019747 -0.020306 0.038277 Ang= -5.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722916. 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) = -231.682401758 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008783873 -0.001988873 0.007809750 2 1 -0.002367156 -0.002908666 0.001026719 3 6 -0.005541444 0.005612494 0.005793892 4 1 0.000572654 -0.004856277 -0.000690050 5 1 -0.000441914 -0.001090350 -0.000790832 6 6 0.000921408 0.002536788 -0.002052529 7 1 -0.002812704 -0.003675976 -0.000018310 8 1 -0.000268672 -0.000771530 -0.000578405 9 6 -0.003534254 0.004474733 -0.004028879 10 1 -0.000681737 0.000510900 -0.000343069 11 6 0.001382669 -0.001931958 0.002127561 12 1 0.002539355 0.000829366 -0.001469951 13 1 0.000537491 -0.000735486 0.001273253 14 6 -0.001140523 0.002944015 -0.006391205 15 1 0.002353103 0.001162069 0.000275018 16 1 -0.000302150 -0.000111248 -0.001942964 ------------------------------------------------------------------- Cartesian Forces: Max 0.008783873 RMS 0.003049882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007882563 RMS 0.002196429 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.55D-03 DEPred=-2.64D-03 R= 5.86D-01 TightC=F SS= 1.41D+00 RLast= 1.41D+00 DXNew= 2.8418D+00 4.2385D+00 Trust test= 5.86D-01 RLast= 1.41D+00 DXMaxT set to 2.84D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.00308 0.00337 0.01253 0.01511 Eigenvalues --- 0.02661 0.02713 0.02869 0.03415 0.03824 Eigenvalues --- 0.03939 0.05287 0.06283 0.09331 0.09528 Eigenvalues --- 0.12500 0.13086 0.13744 0.15897 0.15999 Eigenvalues --- 0.16003 0.16036 0.16613 0.19469 0.21776 Eigenvalues --- 0.24052 0.27668 0.28177 0.29008 0.36459 Eigenvalues --- 0.37104 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37258 0.37296 0.37314 0.52852 Eigenvalues --- 0.57104 0.88418 RFO step: Lambda=-1.67579290D-03 EMin= 1.11704205D-03 Quartic linear search produced a step of -0.12067. Iteration 1 RMS(Cart)= 0.09793389 RMS(Int)= 0.00368819 Iteration 2 RMS(Cart)= 0.00486183 RMS(Int)= 0.00035554 Iteration 3 RMS(Cart)= 0.00001496 RMS(Int)= 0.00035540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03245 -0.00005 0.00002 0.00046 0.00048 2.03293 R2 2.86364 -0.00141 0.00098 -0.00781 -0.00682 2.85681 R3 2.47909 0.00788 0.00120 -0.00859 -0.00738 2.47171 R4 2.04752 0.00121 -0.00038 0.00681 0.00643 2.05395 R5 2.04190 0.00086 0.00044 0.00218 0.00262 2.04453 R6 2.99690 -0.00552 -0.00226 0.01553 0.01327 3.01018 R7 2.04520 0.00075 0.00000 0.00389 0.00389 2.04909 R8 2.04991 0.00003 0.00002 0.00335 0.00337 2.05327 R9 2.84995 0.00187 0.00041 -0.00211 -0.00170 2.84825 R10 2.03010 0.00078 -0.00010 0.00096 0.00086 2.03096 R11 2.48137 0.00466 0.00115 -0.01122 -0.01007 2.47131 R12 2.02888 0.00095 0.00013 0.00156 0.00168 2.03057 R13 2.02762 -0.00001 0.00005 0.00049 0.00054 2.02816 R14 2.02870 0.00054 0.00000 0.00046 0.00046 2.02916 R15 2.02744 0.00049 0.00007 0.00121 0.00128 2.02873 A1 2.06331 -0.00686 -0.00292 -0.01010 -0.01465 2.04866 A2 2.07819 -0.00008 0.00019 0.00073 -0.00072 2.07747 A3 2.13883 0.00714 0.00300 0.01657 0.01793 2.15676 A4 1.88063 0.00280 0.00100 0.00380 0.00486 1.88549 A5 1.89521 0.00092 0.00012 -0.00906 -0.00890 1.88631 A6 2.00389 -0.00267 0.00137 0.02320 0.02459 2.02848 A7 1.89689 -0.00178 -0.00331 0.00208 -0.00132 1.89557 A8 1.88713 -0.00011 0.00089 -0.01394 -0.01316 1.87397 A9 1.89778 0.00080 -0.00040 -0.00666 -0.00707 1.89072 A10 1.89495 -0.00093 0.00130 -0.01547 -0.01422 1.88072 A11 1.90386 -0.00018 -0.00101 -0.01072 -0.01185 1.89200 A12 1.99977 -0.00158 0.00027 0.02769 0.02800 2.02776 A13 1.88821 -0.00115 -0.00222 0.00145 -0.00093 1.88728 A14 1.87409 0.00266 0.00262 -0.00447 -0.00173 1.87236 A15 1.90001 0.00119 -0.00112 0.00052 -0.00056 1.89944 A16 2.02777 0.00037 -0.00008 -0.00243 -0.00265 2.02513 A17 2.17719 -0.00149 -0.00114 0.00670 0.00542 2.18260 A18 2.07816 0.00112 0.00122 -0.00394 -0.00286 2.07530 A19 2.11500 0.00200 0.00103 0.00355 0.00458 2.11958 A20 2.12476 -0.00006 -0.00005 0.00236 0.00232 2.12708 A21 2.04333 -0.00194 -0.00097 -0.00596 -0.00692 2.03640 A22 2.11902 0.00114 0.00091 0.00237 0.00323 2.12225 A23 2.12408 0.00063 -0.00041 0.00527 0.00482 2.12890 A24 2.03993 -0.00176 -0.00050 -0.00807 -0.00862 2.03131 D1 0.99232 -0.00132 -0.06565 -0.00455 -0.06998 0.92234 D2 3.04397 -0.00140 -0.06896 -0.00488 -0.07368 2.97029 D3 -1.11120 -0.00149 -0.06844 -0.00446 -0.07282 -1.18402 D4 -2.23119 0.00140 -0.06039 0.09865 0.03817 -2.19302 D5 -0.17954 0.00133 -0.06370 0.09832 0.03447 -0.14507 D6 1.94847 0.00123 -0.06319 0.09874 0.03533 1.98381 D7 -3.13910 -0.00065 -0.00305 0.04354 0.04071 -3.09839 D8 -0.01715 -0.00005 0.00132 0.01645 0.01799 0.00084 D9 0.08508 -0.00310 -0.00828 -0.06003 -0.06852 0.01656 D10 -3.07615 -0.00250 -0.00391 -0.08712 -0.09124 3.11580 D11 -2.29977 -0.00132 0.01569 -0.12663 -0.11088 -2.41065 D12 1.92939 0.00069 0.01818 -0.11358 -0.09550 1.83390 D13 -0.20521 0.00038 0.02021 -0.12545 -0.10528 -0.31049 D14 1.88348 -0.00309 0.01282 -0.13642 -0.12345 1.76003 D15 -0.17055 -0.00108 0.01532 -0.12337 -0.10807 -0.27861 D16 -2.30515 -0.00139 0.01735 -0.13524 -0.11784 -2.42300 D17 -0.17315 -0.00135 0.01648 -0.12748 -0.11095 -0.28410 D18 -2.22717 0.00066 0.01898 -0.11443 -0.09557 -2.32274 D19 1.92141 0.00034 0.02101 -0.12630 -0.10534 1.81606 D20 1.07012 0.00050 -0.01100 0.04835 0.03738 1.10750 D21 -2.05880 -0.00028 -0.01294 0.01819 0.00527 -2.05353 D22 -3.10694 0.00022 -0.00722 0.04309 0.03591 -3.07104 D23 0.04733 -0.00056 -0.00916 0.01293 0.00380 0.05112 D24 -1.06657 0.00093 -0.00903 0.04266 0.03358 -1.03299 D25 2.08770 0.00014 -0.01097 0.01249 0.00147 2.08917 D26 -0.04393 0.00228 0.00596 0.02258 0.02854 -0.01540 D27 3.11345 0.00148 0.00434 0.02628 0.03062 -3.13912 D28 3.11067 0.00148 0.00396 -0.00840 -0.00443 3.10625 D29 -0.01513 0.00068 0.00234 -0.00470 -0.00235 -0.01748 Item Value Threshold Converged? Maximum Force 0.007883 0.000450 NO RMS Force 0.002196 0.000300 NO Maximum Displacement 0.321340 0.001800 NO RMS Displacement 0.098403 0.001200 NO Predicted change in Energy=-1.017137D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.661243 2.954365 -0.631539 2 1 0 -7.397537 3.604712 -0.193105 3 6 0 -6.540351 1.558479 -0.063820 4 1 0 -7.528402 1.105640 -0.070999 5 1 0 -5.893458 0.985980 -0.715218 6 6 0 -5.978012 1.449406 1.422538 7 1 0 -5.284076 0.616770 1.453318 8 1 0 -6.807207 1.223289 2.087284 9 6 0 -5.249051 2.659357 1.948247 10 1 0 -5.832191 3.557180 2.042719 11 6 0 -3.991741 2.681513 2.307293 12 1 0 -3.379781 1.799516 2.260364 13 1 0 -3.523802 3.573513 2.677758 14 6 0 -5.943949 3.392210 -1.633821 15 1 0 -5.225365 2.765405 -2.127551 16 1 0 -6.067306 4.381607 -2.031815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075781 0.000000 3 C 1.511760 2.222285 0.000000 4 H 2.117535 2.505473 1.086904 0.000000 5 H 2.114482 3.064737 1.081917 1.761357 0.000000 6 C 2.636464 3.044782 1.592917 2.180032 2.189044 7 H 3.421632 4.013131 2.183288 2.756725 2.282588 8 H 3.226442 3.349602 2.193357 2.278629 2.957241 9 C 2.955776 3.177275 2.632072 3.418601 3.210840 10 H 2.863978 2.729739 2.988947 3.654447 3.771079 11 C 3.979626 4.324781 3.657703 4.543965 3.953091 12 H 4.523800 5.041885 3.930538 4.809134 3.979258 13 H 4.601991 4.821685 4.547106 5.448199 4.880868 14 C 1.307972 2.057606 2.486598 3.190817 2.576107 15 H 2.082187 3.027350 2.728524 3.505454 2.367992 16 H 2.085797 2.398736 3.473734 4.087977 3.646084 6 7 8 9 10 6 C 0.000000 7 H 1.084332 0.000000 8 H 1.086545 1.757756 0.000000 9 C 1.507228 2.101985 2.123552 0.000000 10 H 2.201954 3.048579 2.529760 1.074739 0.000000 11 C 2.499230 2.581195 3.178312 1.307758 2.055249 12 H 2.752332 2.382551 3.479833 2.081084 3.025073 13 H 3.480022 3.652416 4.080803 2.084310 2.394201 14 C 3.621738 4.203443 4.392728 3.721716 3.681937 15 H 3.860241 4.176446 4.758695 4.077246 4.287925 16 H 4.531924 5.189758 5.243034 4.413227 4.163747 11 12 13 14 15 11 C 0.000000 12 H 1.074531 0.000000 13 H 1.073254 1.828120 0.000000 14 C 4.455176 4.927099 4.947696 0.000000 15 H 4.603988 4.857254 5.161332 1.073786 0.000000 16 H 5.101583 5.684433 5.413179 1.073555 1.824866 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.544277 0.076304 -0.418381 2 1 0 1.585146 0.094270 -1.493235 3 6 0 0.792922 -1.064190 0.229816 4 1 0 1.184349 -1.995676 -0.170783 5 1 0 0.990977 -1.035390 1.293061 6 6 0 -0.785292 -1.079851 0.014466 7 1 0 -1.245320 -1.347880 0.959088 8 1 0 -1.025001 -1.853395 -0.709930 9 6 0 -1.408099 0.217103 -0.434710 10 1 0 -1.099380 0.579817 -1.398139 11 6 0 -2.292178 0.900685 0.244519 12 1 0 -2.653574 0.559142 1.197072 13 1 0 -2.704715 1.819565 -0.126084 14 6 0 2.161600 1.011673 0.255998 15 1 0 2.180736 1.011687 1.329613 16 1 0 2.707404 1.797508 -0.230913 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8717227 2.1140247 1.7377938 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6182056421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\gauche 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002543 0.003888 0.001847 Ang= 0.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722734. 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) = -231.683195796 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003781968 -0.002560717 0.010460215 2 1 0.000035217 -0.000951696 0.002866225 3 6 0.000678804 0.002698682 0.007845088 4 1 0.002788064 -0.002651410 -0.001442836 5 1 -0.000592468 -0.001443772 0.000141962 6 6 -0.000492346 -0.000701388 -0.004679173 7 1 -0.004086960 -0.002834068 0.000378352 8 1 0.001057094 -0.000025500 -0.000499463 9 6 -0.012471274 0.005890064 -0.006452028 10 1 -0.000817776 0.000838502 -0.001660662 11 6 0.009661291 -0.002724715 0.003633752 12 1 0.001834294 0.000763932 -0.001162021 13 1 0.000186772 -0.000529228 0.000596204 14 6 0.003270738 0.003226843 -0.010803127 15 1 0.002069694 0.000887503 0.000514763 16 1 0.000660826 0.000116969 0.000262749 ------------------------------------------------------------------- Cartesian Forces: Max 0.012471274 RMS 0.004022071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012390046 RMS 0.003424816 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.94D-04 DEPred=-1.02D-03 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 4.7793D+00 1.1591D+00 Trust test= 7.81D-01 RLast= 3.86D-01 DXMaxT set to 2.84D+00 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00310 0.00370 0.01256 0.01972 Eigenvalues --- 0.02553 0.02708 0.02921 0.03597 0.03778 Eigenvalues --- 0.03838 0.05280 0.05742 0.09655 0.09726 Eigenvalues --- 0.12607 0.13518 0.14182 0.15945 0.16000 Eigenvalues --- 0.16003 0.16027 0.16578 0.19766 0.21424 Eigenvalues --- 0.23327 0.26863 0.27692 0.28700 0.36741 Eigenvalues --- 0.37126 0.37216 0.37224 0.37230 0.37230 Eigenvalues --- 0.37232 0.37255 0.37295 0.37478 0.53603 Eigenvalues --- 0.56932 0.86615 RFO step: Lambda=-1.71593955D-03 EMin= 1.03075883D-03 Quartic linear search produced a step of -0.08598. Iteration 1 RMS(Cart)= 0.05860807 RMS(Int)= 0.00124947 Iteration 2 RMS(Cart)= 0.00182230 RMS(Int)= 0.00006305 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00006304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03293 0.00057 -0.00004 -0.00030 -0.00034 2.03259 R2 2.85681 -0.00076 0.00059 0.00470 0.00528 2.86210 R3 2.47171 0.01239 0.00063 0.01143 0.01206 2.48377 R4 2.05395 -0.00142 -0.00055 -0.00140 -0.00195 2.05200 R5 2.04453 0.00032 -0.00023 0.00110 0.00087 2.04540 R6 3.01018 -0.01104 -0.00114 -0.01853 -0.01967 2.99051 R7 2.04909 -0.00043 -0.00033 -0.00039 -0.00072 2.04837 R8 2.05327 -0.00111 -0.00029 -0.00203 -0.00232 2.05096 R9 2.84825 0.00087 0.00015 0.00289 0.00303 2.85128 R10 2.03096 0.00100 -0.00007 -0.00001 -0.00008 2.03088 R11 2.47131 0.01203 0.00087 0.01257 0.01344 2.48474 R12 2.03057 0.00047 -0.00014 0.00030 0.00015 2.03072 R13 2.02816 -0.00015 -0.00005 -0.00012 -0.00017 2.02799 R14 2.02916 0.00063 -0.00004 -0.00175 -0.00179 2.02737 R15 2.02873 -0.00007 -0.00011 -0.00020 -0.00031 2.02841 A1 2.04866 -0.00411 0.00126 -0.01322 -0.01182 2.03684 A2 2.07747 0.00102 0.00006 -0.00264 -0.00244 2.07504 A3 2.15676 0.00311 -0.00154 0.01569 0.01429 2.17105 A4 1.88549 0.00328 -0.00042 -0.00052 -0.00096 1.88453 A5 1.88631 0.00413 0.00077 0.00476 0.00550 1.89182 A6 2.02848 -0.00945 -0.00211 0.01366 0.01150 2.03998 A7 1.89557 -0.00256 0.00011 -0.01381 -0.01370 1.88187 A8 1.87397 0.00261 0.00113 -0.00142 -0.00031 1.87367 A9 1.89072 0.00213 0.00061 -0.00463 -0.00408 1.88663 A10 1.88072 0.00171 0.00122 0.00895 0.01011 1.89084 A11 1.89200 0.00287 0.00102 -0.01000 -0.00904 1.88296 A12 2.02776 -0.01040 -0.00241 -0.00233 -0.00485 2.02291 A13 1.88728 -0.00244 0.00008 -0.00999 -0.00983 1.87745 A14 1.87236 0.00528 0.00015 0.01977 0.01986 1.89221 A15 1.89944 0.00326 0.00005 -0.00673 -0.00676 1.89268 A16 2.02513 0.00044 0.00023 0.00504 0.00527 2.03040 A17 2.18260 -0.00260 -0.00047 -0.01114 -0.01159 2.17101 A18 2.07530 0.00216 0.00025 0.00601 0.00626 2.08156 A19 2.11958 0.00160 -0.00039 0.00396 0.00356 2.12313 A20 2.12708 -0.00030 -0.00020 -0.00240 -0.00261 2.12447 A21 2.03640 -0.00129 0.00060 -0.00168 -0.00109 2.03531 A22 2.12225 0.00096 -0.00028 0.00686 0.00636 2.12862 A23 2.12890 -0.00016 -0.00041 -0.00589 -0.00653 2.12237 A24 2.03131 -0.00072 0.00074 0.00037 0.00089 2.03220 D1 0.92234 -0.00006 0.00602 0.05491 0.06091 0.98325 D2 2.97029 0.00088 0.00633 0.04088 0.04717 3.01746 D3 -1.18402 0.00037 0.00626 0.04799 0.05426 -1.12975 D4 -2.19302 -0.00056 -0.00328 0.06244 0.05918 -2.13384 D5 -0.14507 0.00038 -0.00296 0.04841 0.04544 -0.09963 D6 1.98381 -0.00013 -0.00304 0.05553 0.05253 2.03634 D7 -3.09839 -0.00201 -0.00350 -0.05045 -0.05398 3.13082 D8 0.00084 0.00036 -0.00155 -0.01125 -0.01282 -0.01198 D9 0.01656 -0.00158 0.00589 -0.05825 -0.05234 -0.03577 D10 3.11580 0.00080 0.00784 -0.01905 -0.01118 3.10462 D11 -2.41065 -0.00163 0.00953 -0.10892 -0.09940 -2.51005 D12 1.83390 -0.00118 0.00821 -0.09666 -0.08840 1.74549 D13 -0.31049 -0.00036 0.00905 -0.07809 -0.06904 -0.37953 D14 1.76003 -0.00162 0.01061 -0.11619 -0.10560 1.65442 D15 -0.27861 -0.00116 0.00929 -0.10393 -0.09461 -0.37322 D16 -2.42300 -0.00034 0.01013 -0.08537 -0.07525 -2.49824 D17 -0.28410 -0.00111 0.00954 -0.09680 -0.08729 -0.37139 D18 -2.32274 -0.00065 0.00822 -0.08454 -0.07630 -2.39904 D19 1.81606 0.00017 0.00906 -0.06597 -0.05694 1.75913 D20 1.10750 -0.00032 -0.00321 -0.00893 -0.01215 1.09534 D21 -2.05353 -0.00011 -0.00045 -0.01465 -0.01511 -2.06865 D22 -3.07104 -0.00092 -0.00309 0.01603 0.01298 -3.05805 D23 0.05112 -0.00070 -0.00033 0.01031 0.01002 0.06114 D24 -1.03299 0.00074 -0.00289 0.01141 0.00850 -1.02449 D25 2.08917 0.00096 -0.00013 0.00569 0.00553 2.09470 D26 -0.01540 0.00142 -0.00245 0.01041 0.00795 -0.00744 D27 -3.13912 0.00044 -0.00263 0.01870 0.01607 -3.12306 D28 3.10625 0.00163 0.00038 0.00451 0.00489 3.11114 D29 -0.01748 0.00064 0.00020 0.01280 0.01300 -0.00447 Item Value Threshold Converged? Maximum Force 0.012390 0.000450 NO RMS Force 0.003425 0.000300 NO Maximum Displacement 0.191018 0.001800 NO RMS Displacement 0.058712 0.001200 NO Predicted change in Energy=-9.604335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.670154 2.947658 -0.643406 2 1 0 -7.411253 3.578697 -0.185718 3 6 0 -6.505811 1.558869 -0.061907 4 1 0 -7.472002 1.064518 -0.096674 5 1 0 -5.825927 1.002232 -0.693934 6 6 0 -5.980662 1.464478 1.427939 7 1 0 -5.333834 0.598302 1.507289 8 1 0 -6.836748 1.294266 2.072968 9 6 0 -5.229454 2.668828 1.939609 10 1 0 -5.782788 3.588585 1.992892 11 6 0 -3.975987 2.648906 2.336222 12 1 0 -3.395546 1.744604 2.325570 13 1 0 -3.487965 3.529071 2.708819 14 6 0 -5.991942 3.407222 -1.671198 15 1 0 -5.235009 2.823875 -2.158789 16 1 0 -6.168388 4.388831 -2.068027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075601 0.000000 3 C 1.514557 2.216948 0.000000 4 H 2.118511 2.516488 1.085871 0.000000 5 H 2.121309 3.067525 1.082380 1.752187 0.000000 6 C 2.639259 3.020000 1.582508 2.169909 2.177145 7 H 3.454086 4.008079 2.181421 2.713267 2.291440 8 H 3.184360 3.263487 2.176517 2.272373 2.960201 9 C 2.970746 3.178856 2.620527 3.427722 3.173149 10 H 2.854518 2.719989 2.977366 3.686549 3.729627 11 C 4.028148 4.361852 3.652289 4.544380 3.913523 12 H 4.580962 5.079012 3.925340 4.790331 3.946552 13 H 4.658517 4.875756 4.545989 5.460527 4.840425 14 C 1.314354 2.061674 2.504054 3.187156 2.601266 15 H 2.090777 3.032953 2.759002 3.514511 2.411093 16 H 2.087653 2.396689 3.485262 4.078811 3.670758 6 7 8 9 10 6 C 0.000000 7 H 1.083949 0.000000 8 H 1.085319 1.750174 0.000000 9 C 1.508834 2.117752 2.119104 0.000000 10 H 2.206844 3.062542 2.526093 1.074696 0.000000 11 C 2.499315 2.595353 3.176210 1.314868 2.065285 12 H 2.750825 2.395945 3.479724 2.089587 3.034776 13 H 3.480910 3.666104 4.075906 2.089135 2.404642 14 C 3.657736 4.292542 4.381446 3.763581 3.674534 15 H 3.907503 4.289880 4.776300 4.101334 4.256912 16 H 4.561673 5.277071 5.212570 4.461071 4.156939 11 12 13 14 15 11 C 0.000000 12 H 1.074610 0.000000 13 H 1.073165 1.827497 0.000000 14 C 4.549564 5.047744 5.046711 0.000000 15 H 4.671282 4.965675 5.219490 1.072840 0.000000 16 H 5.218369 5.829604 5.544557 1.073389 1.824424 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559300 0.061176 -0.406291 2 1 0 1.589689 0.066961 -1.481447 3 6 0 0.766249 -1.052044 0.246162 4 1 0 1.162861 -1.998534 -0.108762 5 1 0 0.927874 -1.005175 1.315379 6 6 0 -0.794514 -1.066669 -0.014867 7 1 0 -1.288443 -1.402091 0.889827 8 1 0 -0.996095 -1.799851 -0.789289 9 6 0 -1.405429 0.248403 -0.431936 10 1 0 -1.062460 0.659112 -1.363956 11 6 0 -2.327421 0.889189 0.252317 12 1 0 -2.717835 0.499569 1.174575 13 1 0 -2.744936 1.815420 -0.093316 14 6 0 2.221113 0.985998 0.252673 15 1 0 2.216893 1.032401 1.324501 16 1 0 2.796666 1.735866 -0.255854 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9978621 2.0616236 1.7104575 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0785578439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\gauche 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004042 0.002001 0.003638 Ang= -0.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722748. 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) = -231.684494981 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145957 -0.000899527 0.006366733 2 1 -0.001176756 -0.000780519 0.001406849 3 6 0.003626855 0.000632983 0.002187226 4 1 0.001411095 -0.001969496 -0.001130329 5 1 0.000038962 -0.000160623 -0.000883107 6 6 -0.004183921 0.002854410 -0.001952559 7 1 -0.002442526 -0.001214894 -0.000370212 8 1 0.000123826 -0.000053270 0.000997127 9 6 -0.000526665 0.001437608 -0.004199770 10 1 -0.000472240 0.000338978 -0.001482356 11 6 0.000465182 -0.001019434 0.002106432 12 1 0.001106059 0.000600656 -0.001141689 13 1 0.000458988 -0.000212119 0.000007423 14 6 0.000517224 0.000974582 -0.001174204 15 1 0.000475419 -0.000751490 -0.000880963 16 1 0.000724454 0.000222155 0.000143399 ------------------------------------------------------------------- Cartesian Forces: Max 0.006366733 RMS 0.001742845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011293373 RMS 0.002449678 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.30D-03 DEPred=-9.60D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 4.7793D+00 9.0921D-01 Trust test= 1.35D+00 RLast= 3.03D-01 DXMaxT set to 2.84D+00 ITU= 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00298 0.00347 0.01260 0.01972 Eigenvalues --- 0.02700 0.02881 0.03030 0.03583 0.03782 Eigenvalues --- 0.04330 0.05276 0.05816 0.09730 0.09891 Eigenvalues --- 0.12644 0.13384 0.14352 0.15837 0.16000 Eigenvalues --- 0.16010 0.16066 0.16541 0.19783 0.22000 Eigenvalues --- 0.23293 0.26159 0.27892 0.28697 0.36570 Eigenvalues --- 0.37021 0.37215 0.37223 0.37230 0.37231 Eigenvalues --- 0.37237 0.37289 0.37352 0.37528 0.49334 Eigenvalues --- 0.55145 0.72772 RFO step: Lambda=-2.53895166D-03 EMin= 6.30152564D-04 Quartic linear search produced a step of 0.94034. Iteration 1 RMS(Cart)= 0.12370960 RMS(Int)= 0.02425268 Iteration 2 RMS(Cart)= 0.04400026 RMS(Int)= 0.00059384 Iteration 3 RMS(Cart)= 0.00090272 RMS(Int)= 0.00009100 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00009100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03259 0.00095 -0.00032 0.00319 0.00287 2.03546 R2 2.86210 -0.00343 0.00497 -0.01024 -0.00527 2.85683 R3 2.48377 0.00254 0.01134 -0.00478 0.00656 2.49033 R4 2.05200 -0.00032 -0.00184 0.00080 -0.00104 2.05096 R5 2.04540 0.00062 0.00082 0.00434 0.00517 2.05057 R6 2.99051 -0.00766 -0.01850 -0.01515 -0.03364 2.95686 R7 2.04837 -0.00051 -0.00068 -0.00020 -0.00088 2.04748 R8 2.05096 0.00050 -0.00218 0.00381 0.00163 2.05259 R9 2.85128 -0.00017 0.00285 -0.00534 -0.00249 2.84880 R10 2.03088 0.00046 -0.00008 -0.00112 -0.00120 2.02969 R11 2.48474 0.00224 0.01263 -0.00202 0.01061 2.49536 R12 2.03072 0.00010 0.00014 0.00001 0.00015 2.03087 R13 2.02799 0.00004 -0.00016 0.00091 0.00075 2.02874 R14 2.02737 0.00114 -0.00168 0.00091 -0.00077 2.02661 R15 2.02841 0.00003 -0.00030 0.00027 -0.00003 2.02838 A1 2.03684 -0.00167 -0.01111 -0.01026 -0.02137 2.01547 A2 2.07504 0.00185 -0.00229 0.00193 -0.00036 2.07468 A3 2.17105 -0.00018 0.01344 0.00827 0.02171 2.19276 A4 1.88453 0.00326 -0.00090 -0.01049 -0.01137 1.87316 A5 1.89182 0.00380 0.00518 0.00625 0.01114 1.90295 A6 2.03998 -0.01129 0.01082 -0.00010 0.01053 2.05051 A7 1.88187 -0.00221 -0.01288 -0.01256 -0.02540 1.85648 A8 1.87367 0.00327 -0.00029 0.00008 -0.00017 1.87350 A9 1.88663 0.00355 -0.00384 0.01528 0.01115 1.89778 A10 1.89084 0.00125 0.00951 -0.00489 0.00451 1.89535 A11 1.88296 0.00319 -0.00850 0.01374 0.00515 1.88811 A12 2.02291 -0.00876 -0.00457 -0.00233 -0.00703 2.01588 A13 1.87745 -0.00167 -0.00924 -0.01034 -0.01947 1.85798 A14 1.89221 0.00347 0.01867 0.00265 0.02127 1.91349 A15 1.89268 0.00283 -0.00636 0.00031 -0.00610 1.88658 A16 2.03040 -0.00078 0.00496 -0.00680 -0.00187 2.02853 A17 2.17101 0.00000 -0.01090 0.00393 -0.00701 2.16400 A18 2.08156 0.00078 0.00589 0.00323 0.00908 2.09064 A19 2.12313 0.00070 0.00334 0.00324 0.00649 2.12963 A20 2.12447 0.00017 -0.00245 0.00368 0.00114 2.12561 A21 2.03531 -0.00084 -0.00103 -0.00625 -0.00736 2.02795 A22 2.12862 -0.00015 0.00598 0.00378 0.00951 2.13813 A23 2.12237 0.00046 -0.00614 -0.00119 -0.00758 2.11478 A24 2.03220 -0.00031 0.00084 -0.00262 -0.00204 2.03016 D1 0.98325 -0.00052 0.05728 0.08337 0.14065 1.12390 D2 3.01746 0.00063 0.04435 0.06627 0.11054 3.12800 D3 -1.12975 0.00035 0.05103 0.09159 0.14270 -0.98705 D4 -2.13384 -0.00074 0.05565 0.08630 0.14195 -1.99189 D5 -0.09963 0.00041 0.04273 0.06919 0.11184 0.01220 D6 2.03634 0.00013 0.04940 0.09451 0.14400 2.18034 D7 3.13082 0.00034 -0.05076 0.03037 -0.02039 3.11043 D8 -0.01198 0.00049 -0.01205 0.00966 -0.00240 -0.01437 D9 -0.03577 0.00052 -0.04921 0.02723 -0.02199 -0.05776 D10 3.10462 0.00067 -0.01051 0.00652 -0.00399 3.10062 D11 -2.51005 -0.00096 -0.09347 -0.19679 -0.29031 -2.80036 D12 1.74549 -0.00134 -0.08313 -0.18933 -0.27248 1.47302 D13 -0.37953 -0.00153 -0.06492 -0.19875 -0.26372 -0.64325 D14 1.65442 -0.00016 -0.09930 -0.18306 -0.28238 1.37204 D15 -0.37322 -0.00054 -0.08896 -0.17560 -0.26455 -0.63777 D16 -2.49824 -0.00073 -0.07076 -0.18502 -0.25579 -2.75403 D17 -0.37139 -0.00107 -0.08208 -0.17619 -0.25824 -0.62963 D18 -2.39904 -0.00145 -0.07175 -0.16873 -0.24041 -2.63944 D19 1.75913 -0.00163 -0.05354 -0.17815 -0.23165 1.52748 D20 1.09534 0.00044 -0.01143 0.02360 0.01218 1.10753 D21 -2.06865 0.00079 -0.01421 0.04265 0.02841 -2.04024 D22 -3.05805 -0.00131 0.01221 0.01763 0.02994 -3.02812 D23 0.06114 -0.00096 0.00942 0.03669 0.04616 0.10731 D24 -1.02449 0.00010 0.00799 0.00699 0.01493 -1.00957 D25 2.09470 0.00046 0.00520 0.02604 0.03115 2.12585 D26 -0.00744 0.00115 0.00748 0.00888 0.01633 0.00889 D27 -3.12306 -0.00025 0.01511 -0.02262 -0.00754 -3.13060 D28 3.11114 0.00149 0.00460 0.02834 0.03296 -3.13908 D29 -0.00447 0.00009 0.01223 -0.00317 0.00909 0.00462 Item Value Threshold Converged? Maximum Force 0.011293 0.000450 NO RMS Force 0.002450 0.000300 NO Maximum Displacement 0.463390 0.001800 NO RMS Displacement 0.162389 0.001200 NO Predicted change in Energy=-2.131734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.699645 2.921028 -0.672506 2 1 0 -7.482843 3.479535 -0.187888 3 6 0 -6.394339 1.569788 -0.067209 4 1 0 -7.277722 0.952042 -0.193495 5 1 0 -5.604846 1.095331 -0.640848 6 6 0 -6.008769 1.528011 1.448670 7 1 0 -5.496088 0.594800 1.649185 8 1 0 -6.925378 1.506784 2.031051 9 6 0 -5.170335 2.681713 1.937148 10 1 0 -5.625979 3.653176 1.889614 11 6 0 -3.944504 2.554647 2.411357 12 1 0 -3.453461 1.600692 2.473048 13 1 0 -3.382256 3.400407 2.759354 14 6 0 -6.114014 3.436647 -1.734506 15 1 0 -5.309689 2.944290 -2.245154 16 1 0 -6.413603 4.390052 -2.126166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077118 0.000000 3 C 1.511769 2.201486 0.000000 4 H 2.107257 2.535809 1.085322 0.000000 5 H 2.129027 3.068628 1.085113 1.737576 0.000000 6 C 2.630056 2.942731 1.564704 2.153761 2.171739 7 H 3.500020 3.955216 2.168748 2.587917 2.346617 8 H 3.059454 3.020961 2.165333 2.319588 3.008678 9 C 3.034198 3.240369 2.598463 3.460127 3.058017 10 H 2.872848 2.791793 2.959736 3.789950 3.598090 11 C 4.151535 4.486796 3.621454 4.523708 3.768593 12 H 4.709087 5.181366 3.886209 4.707033 3.818402 13 H 4.797139 5.050477 4.518105 5.467035 4.670617 14 C 1.317828 2.065807 2.518655 3.146775 2.633838 15 H 2.098986 3.039972 2.794488 3.471529 2.465678 16 H 2.086379 2.393582 3.491928 4.037553 3.703437 6 7 8 9 10 6 C 0.000000 7 H 1.083481 0.000000 8 H 1.086181 1.737932 0.000000 9 C 1.507517 2.131723 2.114107 0.000000 10 H 2.203925 3.070560 2.513054 1.074063 0.000000 11 C 2.498387 2.613297 3.182492 1.320485 2.075172 12 H 2.753948 2.421341 3.501197 2.098440 3.045147 13 H 3.481714 3.684046 4.082885 2.095178 2.419635 14 C 3.713028 4.461759 4.308376 3.865423 3.663237 15 H 4.017325 4.552003 4.791952 4.192853 4.207002 16 H 4.597240 5.431303 5.085037 4.579810 4.158103 11 12 13 14 15 11 C 0.000000 12 H 1.074690 0.000000 13 H 1.073562 1.823737 0.000000 14 C 4.761604 5.305919 5.259144 0.000000 15 H 4.868126 5.245214 5.382207 1.072434 0.000000 16 H 5.482178 6.139685 5.834104 1.073375 1.822913 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.601101 0.016689 -0.375523 2 1 0 1.631739 -0.051962 -1.450014 3 6 0 0.708966 -0.989499 0.315221 4 1 0 1.123763 -1.974052 0.124108 5 1 0 0.766969 -0.836182 1.387881 6 6 0 -0.797424 -1.028173 -0.106197 7 1 0 -1.362916 -1.518321 0.677324 8 1 0 -0.886544 -1.655513 -0.988405 9 6 0 -1.418634 0.309489 -0.418233 10 1 0 -1.006486 0.840369 -1.256035 11 6 0 -2.417861 0.836804 0.265263 12 1 0 -2.855763 0.338176 1.110586 13 1 0 -2.840320 1.788989 0.005634 14 6 0 2.342754 0.925258 0.225413 15 1 0 2.336034 1.063241 1.288912 16 1 0 2.980109 1.581849 -0.335657 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4462671 1.9412739 1.6551823 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3881685770 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\gauche 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.005146 0.004580 0.005485 Ang= -1.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722754. 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) = -231.687179885 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126714 0.002992147 0.006351288 2 1 -0.001158522 -0.000401407 -0.000258370 3 6 0.005473330 -0.005014028 -0.005630561 4 1 -0.000507243 -0.002143040 0.000599052 5 1 0.001191386 0.002144493 0.000398244 6 6 -0.007837963 0.004097825 0.001375703 7 1 0.000157524 -0.000296025 -0.001377247 8 1 -0.001306726 0.000862916 0.000133802 9 6 0.009256190 -0.002689993 -0.002358330 10 1 -0.000123001 0.000596648 -0.000501479 11 6 -0.004681652 0.001934919 -0.001406768 12 1 -0.000410296 -0.000089973 -0.000239485 13 1 -0.000148178 -0.000005407 -0.000014740 14 6 -0.000627036 -0.000235824 0.003945412 15 1 0.000106813 -0.001902077 -0.000782258 16 1 0.000488660 0.000148827 -0.000234262 ------------------------------------------------------------------- Cartesian Forces: Max 0.009256190 RMS 0.002818202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014299607 RMS 0.002817515 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.68D-03 DEPred=-2.13D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 8.60D-01 DXNew= 4.7793D+00 2.5798D+00 Trust test= 1.26D+00 RLast= 8.60D-01 DXMaxT set to 2.84D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.00252 0.00327 0.01276 0.01989 Eigenvalues --- 0.02715 0.02923 0.02985 0.03538 0.03789 Eigenvalues --- 0.04288 0.05255 0.06639 0.09723 0.09931 Eigenvalues --- 0.12783 0.13093 0.14542 0.15743 0.16000 Eigenvalues --- 0.16011 0.16108 0.16778 0.19431 0.20075 Eigenvalues --- 0.23155 0.25219 0.27969 0.28803 0.33135 Eigenvalues --- 0.36853 0.37215 0.37230 0.37230 0.37236 Eigenvalues --- 0.37259 0.37277 0.37313 0.37562 0.38828 Eigenvalues --- 0.54603 0.88455 RFO step: Lambda=-2.50759697D-03 EMin= 4.30956588D-04 Quartic linear search produced a step of 0.81243. Iteration 1 RMS(Cart)= 0.11943891 RMS(Int)= 0.03367178 Iteration 2 RMS(Cart)= 0.06547098 RMS(Int)= 0.00117783 Iteration 3 RMS(Cart)= 0.00199877 RMS(Int)= 0.00006145 Iteration 4 RMS(Cart)= 0.00000184 RMS(Int)= 0.00006144 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03546 0.00052 0.00233 0.00258 0.00491 2.04037 R2 2.85683 -0.00286 -0.00428 -0.00236 -0.00664 2.85019 R3 2.49033 -0.00315 0.00533 0.00398 0.00931 2.49965 R4 2.05096 0.00156 -0.00084 0.00099 0.00015 2.05111 R5 2.05057 -0.00028 0.00420 0.00138 0.00558 2.05614 R6 2.95686 -0.00562 -0.02733 -0.04193 -0.06926 2.88760 R7 2.04748 0.00007 -0.00072 -0.00182 -0.00254 2.04495 R8 2.05259 0.00116 0.00132 0.00251 0.00383 2.05642 R9 2.84880 0.00051 -0.00202 0.00581 0.00379 2.85259 R10 2.02969 0.00061 -0.00097 -0.00190 -0.00287 2.02681 R11 2.49536 -0.00564 0.00862 0.00236 0.01098 2.50633 R12 2.03087 -0.00012 0.00012 -0.00088 -0.00076 2.03011 R13 2.02874 -0.00009 0.00061 0.00003 0.00064 2.02938 R14 2.02661 0.00133 -0.00062 0.00202 0.00140 2.02800 R15 2.02838 0.00008 -0.00002 -0.00020 -0.00023 2.02816 A1 2.01547 0.00176 -0.01736 -0.00243 -0.01979 1.99568 A2 2.07468 0.00228 -0.00029 0.00729 0.00700 2.08167 A3 2.19276 -0.00404 0.01764 -0.00479 0.01284 2.20560 A4 1.87316 0.00461 -0.00924 0.01262 0.00337 1.87653 A5 1.90295 0.00467 0.00905 0.01149 0.02055 1.92350 A6 2.05051 -0.01430 0.00855 -0.04312 -0.03460 2.01591 A7 1.85648 -0.00116 -0.02063 -0.00232 -0.02298 1.83350 A8 1.87350 0.00336 -0.00014 0.00944 0.00922 1.88272 A9 1.89778 0.00378 0.00906 0.01489 0.02391 1.92169 A10 1.89535 0.00144 0.00367 -0.00463 -0.00086 1.89449 A11 1.88811 0.00200 0.00418 0.01639 0.02064 1.90875 A12 2.01588 -0.00820 -0.00571 -0.02747 -0.03309 1.98279 A13 1.85798 -0.00038 -0.01582 -0.00136 -0.01721 1.84077 A14 1.91349 0.00192 0.01728 0.00617 0.02336 1.93685 A15 1.88658 0.00375 -0.00496 0.01297 0.00816 1.89474 A16 2.02853 -0.00094 -0.00152 -0.00065 -0.00222 2.02630 A17 2.16400 0.00178 -0.00569 -0.00224 -0.00798 2.15602 A18 2.09064 -0.00084 0.00738 0.00288 0.01020 2.10084 A19 2.12963 -0.00055 0.00528 -0.00139 0.00375 2.13337 A20 2.12561 0.00016 0.00092 -0.00005 0.00074 2.12634 A21 2.02795 0.00039 -0.00598 0.00145 -0.00467 2.02328 A22 2.13813 -0.00158 0.00773 -0.00458 0.00306 2.14119 A23 2.11478 0.00129 -0.00616 -0.00028 -0.00654 2.10824 A24 2.03016 0.00029 -0.00166 0.00478 0.00303 2.03319 D1 1.12390 -0.00191 0.11427 -0.06621 0.04808 1.17198 D2 3.12800 0.00151 0.08980 -0.05653 0.03325 -3.12194 D3 -0.98705 -0.00032 0.11593 -0.05951 0.05640 -0.93065 D4 -1.99189 -0.00191 0.11532 -0.06964 0.04573 -1.94617 D5 0.01220 0.00150 0.09086 -0.05995 0.03089 0.04310 D6 2.18034 -0.00033 0.11699 -0.06293 0.05405 2.23438 D7 3.11043 0.00109 -0.01656 0.01497 -0.00160 3.10882 D8 -0.01437 0.00023 -0.00195 0.02098 0.01902 0.00465 D9 -0.05776 0.00109 -0.01786 0.01836 0.00051 -0.05725 D10 3.10062 0.00022 -0.00325 0.02437 0.02113 3.12175 D11 -2.80036 0.00014 -0.23586 -0.06750 -0.30340 -3.10376 D12 1.47302 -0.00122 -0.22137 -0.07211 -0.29352 1.17949 D13 -0.64325 -0.00208 -0.21426 -0.08283 -0.29699 -0.94024 D14 1.37204 0.00107 -0.22941 -0.06244 -0.29189 1.08016 D15 -0.63777 -0.00029 -0.21492 -0.06705 -0.28201 -0.91977 D16 -2.75403 -0.00115 -0.20781 -0.07777 -0.28547 -3.03950 D17 -0.62963 -0.00120 -0.20980 -0.07205 -0.28192 -0.91155 D18 -2.63944 -0.00256 -0.19531 -0.07666 -0.27204 -2.91148 D19 1.52748 -0.00342 -0.18820 -0.08738 -0.27550 1.25197 D20 1.10753 0.00059 0.00990 -0.00265 0.00737 1.11490 D21 -2.04024 0.00069 0.02308 -0.00300 0.02014 -2.02010 D22 -3.02812 -0.00198 0.02432 -0.02408 0.00018 -3.02793 D23 0.10731 -0.00189 0.03750 -0.02443 0.01294 0.12025 D24 -1.00957 0.00067 0.01213 -0.01523 -0.00307 -1.01264 D25 2.12585 0.00076 0.02531 -0.01558 0.00969 2.13555 D26 0.00889 0.00000 0.01327 0.00883 0.02204 0.03093 D27 -3.13060 -0.00001 -0.00613 0.00425 -0.00193 -3.13253 D28 -3.13908 0.00010 0.02678 0.00845 0.03528 -3.10380 D29 0.00462 0.00008 0.00738 0.00387 0.01131 0.01592 Item Value Threshold Converged? Maximum Force 0.014300 0.000450 NO RMS Force 0.002818 0.000300 NO Maximum Displacement 0.456115 0.001800 NO RMS Displacement 0.171735 0.001200 NO Predicted change in Energy=-3.106114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.748210 2.865115 -0.679319 2 1 0 -7.616575 3.301631 -0.209014 3 6 0 -6.292365 1.567389 -0.060493 4 1 0 -7.059502 0.824898 -0.256214 5 1 0 -5.405282 1.198570 -0.571315 6 6 0 -6.051681 1.606597 1.447976 7 1 0 -5.694227 0.635595 1.764846 8 1 0 -7.000757 1.748150 1.961218 9 6 0 -5.103850 2.698871 1.880665 10 1 0 -5.431337 3.704893 1.704537 11 6 0 -3.924736 2.466015 2.441493 12 1 0 -3.552391 1.470949 2.600560 13 1 0 -3.274999 3.264797 2.746540 14 6 0 -6.205789 3.469412 -1.723488 15 1 0 -5.325741 3.100030 -2.214176 16 1 0 -6.616028 4.386029 -2.102161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079718 0.000000 3 C 1.508254 2.187050 0.000000 4 H 2.106753 2.539049 1.085403 0.000000 5 H 2.143010 3.073100 1.088064 1.724924 0.000000 6 C 2.567957 2.840361 1.528053 2.128620 2.159132 7 H 3.472115 3.833966 2.134918 2.446322 2.420346 8 H 2.878164 2.739059 2.149840 2.402676 3.043238 9 C 3.047142 3.323232 2.541833 3.450015 2.890323 10 H 2.849939 2.932502 2.902693 3.845756 3.385533 11 C 4.227381 4.620943 3.559934 4.449454 3.588236 12 H 4.786916 5.269032 3.820729 4.569285 3.683502 13 H 4.894839 5.252232 4.457031 5.412218 4.451467 14 C 1.322757 2.076560 2.527991 3.142479 2.669277 15 H 2.105799 3.051104 2.814552 3.466377 2.514134 16 H 2.086895 2.400212 3.495411 4.035573 3.737552 6 7 8 9 10 6 C 0.000000 7 H 1.082139 0.000000 8 H 1.088210 1.727241 0.000000 9 C 1.509525 2.149201 2.123350 0.000000 10 H 2.203065 3.081126 2.521469 1.072543 0.000000 11 C 2.499914 2.634271 3.194980 1.326295 2.085130 12 H 2.755595 2.446160 3.518072 2.105485 3.053490 13 H 3.485090 3.705278 4.098563 2.101120 2.435005 14 C 3.681306 4.523349 4.143885 3.846807 3.522298 15 H 4.021031 4.694874 4.697571 4.120423 3.966526 16 H 4.543919 5.465273 4.859781 4.582149 4.044550 11 12 13 14 15 11 C 0.000000 12 H 1.074290 0.000000 13 H 1.073901 1.821028 0.000000 14 C 4.853563 5.452685 5.349070 0.000000 15 H 4.903065 5.383342 5.370419 1.073173 0.000000 16 H 5.619101 6.324488 5.994125 1.073255 1.825152 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.627999 -0.052983 -0.336066 2 1 0 1.716330 -0.274225 -1.389176 3 6 0 0.647418 -0.928731 0.403095 4 1 0 1.050915 -1.936313 0.411228 5 1 0 0.596994 -0.636091 1.449853 6 6 0 -0.758132 -0.991253 -0.193116 7 1 0 -1.373964 -1.614576 0.441900 8 1 0 -0.720471 -1.502505 -1.153013 9 6 0 -1.389791 0.364753 -0.395402 10 1 0 -0.903125 1.011757 -1.098886 11 6 0 -2.477458 0.769449 0.246673 12 1 0 -2.968963 0.159676 0.981996 13 1 0 -2.908840 1.737881 0.075465 14 6 0 2.373849 0.905395 0.188248 15 1 0 2.309375 1.190433 1.220865 16 1 0 3.058432 1.464188 -0.420827 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8316582 1.9105590 1.6533765 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0784114137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\gauche 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.003697 0.007853 0.000553 Ang= 1.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722875. 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) = -231.689923250 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329387 0.005623216 -0.000978530 2 1 0.000410451 0.000157474 -0.001823343 3 6 0.002344625 -0.007783274 -0.018705289 4 1 -0.002948818 -0.001479986 0.000851431 5 1 0.001107552 0.004648741 0.002471525 6 6 -0.004785771 0.004288684 0.010759178 7 1 0.004090883 -0.000171462 0.000690532 8 1 -0.001298274 0.002128933 -0.001857008 9 6 0.015110232 -0.009911366 0.005333952 10 1 -0.000152235 0.001497929 0.000368130 11 6 -0.009246524 0.005494319 -0.006435103 12 1 -0.001784996 -0.000531044 0.001035260 13 1 -0.000354098 0.000243278 -0.000507050 14 6 -0.002668475 -0.002078842 0.010420974 15 1 -0.000366066 -0.001963701 -0.000407819 16 1 0.000212127 -0.000162897 -0.001216843 ------------------------------------------------------------------- Cartesian Forces: Max 0.018705289 RMS 0.005247863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013533989 RMS 0.003064513 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.74D-03 DEPred=-3.11D-03 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 8.77D-01 DXNew= 4.7793D+00 2.6312D+00 Trust test= 8.83D-01 RLast= 8.77D-01 DXMaxT set to 2.84D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00076 0.00264 0.00332 0.01282 0.01995 Eigenvalues --- 0.02721 0.02897 0.02966 0.03672 0.03891 Eigenvalues --- 0.04358 0.05253 0.06397 0.09391 0.09864 Eigenvalues --- 0.12856 0.13498 0.14509 0.15589 0.16000 Eigenvalues --- 0.16014 0.16191 0.16909 0.17279 0.19833 Eigenvalues --- 0.23024 0.24748 0.28007 0.28944 0.30936 Eigenvalues --- 0.36829 0.37217 0.37230 0.37230 0.37233 Eigenvalues --- 0.37241 0.37275 0.37318 0.37578 0.38083 Eigenvalues --- 0.54448 0.86210 RFO step: Lambda=-1.82511617D-03 EMin= 7.62356133D-04 Quartic linear search produced a step of 0.15415. Iteration 1 RMS(Cart)= 0.07766514 RMS(Int)= 0.00244698 Iteration 2 RMS(Cart)= 0.00391832 RMS(Int)= 0.00005201 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00005190 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04037 -0.00106 0.00076 -0.00135 -0.00059 2.03978 R2 2.85019 -0.00047 -0.00102 -0.00043 -0.00146 2.84873 R3 2.49965 -0.01002 0.00144 -0.00622 -0.00478 2.49487 R4 2.05111 0.00294 0.00002 0.00428 0.00431 2.05542 R5 2.05614 -0.00183 0.00086 -0.00250 -0.00164 2.05450 R6 2.88760 0.00959 -0.01068 0.02637 0.01569 2.90329 R7 2.04495 0.00171 -0.00039 0.00442 0.00402 2.04897 R8 2.05642 0.00053 0.00059 0.00004 0.00063 2.05705 R9 2.85259 -0.00014 0.00058 -0.00227 -0.00169 2.85090 R10 2.02681 0.00139 -0.00044 0.00334 0.00290 2.02971 R11 2.50633 -0.01353 0.00169 -0.00991 -0.00822 2.49812 R12 2.03011 0.00003 -0.00012 0.00118 0.00107 2.03118 R13 2.02938 -0.00018 0.00010 -0.00010 0.00000 2.02938 R14 2.02800 0.00056 0.00022 0.00106 0.00128 2.02928 R15 2.02816 0.00021 -0.00003 0.00063 0.00060 2.02876 A1 1.99568 0.00378 -0.00305 -0.00021 -0.00328 1.99239 A2 2.08167 0.00109 0.00108 0.00121 0.00226 2.08394 A3 2.20560 -0.00487 0.00198 -0.00076 0.00120 2.20680 A4 1.87653 0.00234 0.00052 0.00912 0.00971 1.88624 A5 1.92350 0.00259 0.00317 -0.00148 0.00141 1.92491 A6 2.01591 -0.00806 -0.00533 -0.01881 -0.02425 1.99166 A7 1.83350 0.00101 -0.00354 0.01621 0.01264 1.84614 A8 1.88272 0.00222 0.00142 0.00998 0.01148 1.89419 A9 1.92169 0.00076 0.00369 -0.01067 -0.00716 1.91454 A10 1.89449 0.00242 -0.00013 0.01410 0.01397 1.90846 A11 1.90875 -0.00136 0.00318 -0.00874 -0.00557 1.90318 A12 1.98279 -0.00209 -0.00510 -0.00628 -0.01138 1.97141 A13 1.84077 0.00140 -0.00265 0.00963 0.00697 1.84774 A14 1.93685 -0.00258 0.00360 -0.01085 -0.00722 1.92963 A15 1.89474 0.00246 0.00126 0.00316 0.00439 1.89912 A16 2.02630 -0.00119 -0.00034 -0.00609 -0.00646 2.01984 A17 2.15602 0.00346 -0.00123 0.00950 0.00824 2.16426 A18 2.10084 -0.00227 0.00157 -0.00348 -0.00194 2.09890 A19 2.13337 -0.00132 0.00058 0.00020 0.00075 2.13412 A20 2.12634 0.00010 0.00011 0.00158 0.00168 2.12802 A21 2.02328 0.00124 -0.00072 -0.00157 -0.00231 2.02097 A22 2.14119 -0.00232 0.00047 -0.00453 -0.00408 2.13711 A23 2.10824 0.00221 -0.00101 0.01012 0.00909 2.11733 A24 2.03319 0.00016 0.00047 -0.00518 -0.00473 2.02846 D1 1.17198 -0.00177 0.00741 0.02549 0.03287 1.20485 D2 -3.12194 0.00201 0.00513 0.04885 0.05397 -3.06797 D3 -0.93065 -0.00114 0.00869 0.01812 0.02683 -0.90383 D4 -1.94617 -0.00182 0.00705 0.01338 0.02041 -1.92576 D5 0.04310 0.00196 0.00476 0.03673 0.04151 0.08461 D6 2.23438 -0.00119 0.00833 0.00601 0.01437 2.24875 D7 3.10882 0.00126 -0.00025 0.00221 0.00195 3.11077 D8 0.00465 -0.00065 0.00293 -0.01139 -0.00847 -0.00383 D9 -0.05725 0.00135 0.00008 0.01484 0.01493 -0.04232 D10 3.12175 -0.00057 0.00326 0.00124 0.00451 3.12626 D11 -3.10376 0.00150 -0.04677 -0.06915 -0.11599 3.06344 D12 1.17949 -0.00074 -0.04525 -0.08354 -0.12886 1.05063 D13 -0.94024 -0.00148 -0.04578 -0.07698 -0.12287 -1.06310 D14 1.08016 0.00210 -0.04499 -0.07600 -0.12097 0.95919 D15 -0.91977 -0.00014 -0.04347 -0.09039 -0.13384 -1.05361 D16 -3.03950 -0.00088 -0.04401 -0.08383 -0.12784 3.11584 D17 -0.91155 -0.00070 -0.04346 -0.09512 -0.13850 -1.05005 D18 -2.91148 -0.00294 -0.04193 -0.10951 -0.15137 -3.06285 D19 1.25197 -0.00369 -0.04247 -0.10295 -0.14538 1.10660 D20 1.11490 -0.00065 0.00114 -0.01730 -0.01616 1.09874 D21 -2.02010 -0.00055 0.00310 -0.00498 -0.00190 -2.02200 D22 -3.02793 -0.00097 0.00003 -0.01165 -0.01161 -3.03954 D23 0.12025 -0.00087 0.00200 0.00067 0.00266 0.12291 D24 -1.01264 0.00071 -0.00047 -0.00421 -0.00467 -1.01730 D25 2.13555 0.00082 0.00149 0.00811 0.00960 2.14515 D26 0.03093 -0.00151 0.00340 -0.02676 -0.02338 0.00756 D27 -3.13253 -0.00033 -0.00030 -0.01483 -0.01514 3.13552 D28 -3.10380 -0.00141 0.00544 -0.01394 -0.00848 -3.11228 D29 0.01592 -0.00022 0.00174 -0.00200 -0.00025 0.01568 Item Value Threshold Converged? Maximum Force 0.013534 0.000450 NO RMS Force 0.003065 0.000300 NO Maximum Displacement 0.203934 0.001800 NO RMS Displacement 0.078179 0.001200 NO Predicted change in Energy=-1.138132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.775007 2.842040 -0.689090 2 1 0 -7.663332 3.231219 -0.215242 3 6 0 -6.255653 1.567537 -0.073929 4 1 0 -6.964398 0.772736 -0.295338 5 1 0 -5.323032 1.272603 -0.548509 6 6 0 -6.061966 1.638868 1.448500 7 1 0 -5.764236 0.664243 1.818773 8 1 0 -7.019453 1.856067 1.918575 9 6 0 -5.065126 2.691440 1.866083 10 1 0 -5.329164 3.704695 1.626838 11 6 0 -3.918224 2.426223 2.467598 12 1 0 -3.609621 1.422773 2.698177 13 1 0 -3.229988 3.202300 2.745632 14 6 0 -6.258001 3.481845 -1.721733 15 1 0 -5.360763 3.153972 -2.212259 16 1 0 -6.705508 4.380382 -2.102422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079405 0.000000 3 C 1.507484 2.183889 0.000000 4 H 2.114929 2.557159 1.087681 0.000000 5 H 2.142691 3.069894 1.087196 1.734372 0.000000 6 C 2.554474 2.804995 1.536357 2.146052 2.160606 7 H 3.471863 3.785914 2.154008 2.433439 2.483705 8 H 2.798538 2.618931 2.153303 2.465370 3.050374 9 C 3.078194 3.372528 2.538534 3.458381 2.812449 10 H 2.863243 3.010943 2.884169 3.868480 3.263011 11 C 4.277708 4.676695 3.558127 4.432495 3.521537 12 H 4.848460 5.309525 3.834972 4.542930 3.674139 13 H 4.949168 5.331243 4.447136 5.394080 4.353841 14 C 1.320226 2.075399 2.525834 3.142112 2.670463 15 H 2.101769 3.048913 2.808925 3.452031 2.511779 16 H 2.090176 2.408205 3.497035 4.043227 3.739542 6 7 8 9 10 6 C 0.000000 7 H 1.084269 0.000000 8 H 1.088544 1.733774 0.000000 9 C 1.508632 2.144883 2.126029 0.000000 10 H 2.199191 3.077413 2.521827 1.074076 0.000000 11 C 2.500823 2.633117 3.200644 1.321947 2.081374 12 H 2.760866 2.447669 3.524553 2.102473 3.051518 13 H 3.485250 3.704486 4.105656 2.098170 2.431181 14 C 3.672243 4.551688 4.058917 3.862656 3.482144 15 H 4.023479 4.755077 4.636766 4.115119 3.878526 16 H 4.532008 5.483744 4.758061 4.614370 4.032153 11 12 13 14 15 11 C 0.000000 12 H 1.074856 0.000000 13 H 1.073903 1.820190 0.000000 14 C 4.913185 5.548811 5.404106 0.000000 15 H 4.950919 5.493262 5.396594 1.073850 0.000000 16 H 5.698488 6.432551 6.080358 1.073571 1.823317 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.647819 -0.079386 -0.321066 2 1 0 1.745235 -0.351203 -1.361133 3 6 0 0.638381 -0.901140 0.439371 4 1 0 1.028153 -1.912253 0.533063 5 1 0 0.537142 -0.528041 1.455512 6 6 0 -0.744271 -0.970656 -0.226835 7 1 0 -1.382248 -1.640521 0.338767 8 1 0 -0.641183 -1.419789 -1.213030 9 6 0 -1.395079 0.382389 -0.374107 10 1 0 -0.878487 1.082154 -1.004267 11 6 0 -2.514992 0.734176 0.233828 12 1 0 -3.044068 0.069248 0.892057 13 1 0 -2.946591 1.709608 0.109234 14 6 0 2.395170 0.893173 0.167393 15 1 0 2.318793 1.221974 1.186809 16 1 0 3.101080 1.417486 -0.448515 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0606150 1.8776714 1.6387643 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9875939068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\gauche 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001104 0.002787 -0.000627 Ang= 0.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722827. 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) = -231.691389833 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001326811 0.004910764 0.000708941 2 1 -0.000038935 0.000186652 -0.002083091 3 6 0.004278169 -0.006575227 -0.012684433 4 1 -0.001714444 0.000019102 0.001750954 5 1 0.000121614 0.002964031 0.001688262 6 6 -0.004788232 0.002004787 0.008077433 7 1 0.002865444 0.000386954 -0.000859985 8 1 -0.000692560 0.001188130 -0.001594562 9 6 0.008780470 -0.005808991 0.002213522 10 1 0.000255492 0.000824302 0.000468180 11 6 -0.004507780 0.003201281 -0.003610588 12 1 -0.001625305 -0.000179038 0.000406221 13 1 -0.000563547 0.000371731 -0.000395216 14 6 -0.000589472 -0.001558148 0.006460031 15 1 -0.000330466 -0.001611106 -0.000187872 16 1 -0.000123635 -0.000325222 -0.000357798 ------------------------------------------------------------------- Cartesian Forces: Max 0.012684433 RMS 0.003499474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008128709 RMS 0.001994215 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.47D-03 DEPred=-1.14D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 4.7793D+00 1.2303D+00 Trust test= 1.29D+00 RLast= 4.10D-01 DXMaxT set to 2.84D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00145 0.00258 0.00331 0.01293 0.02002 Eigenvalues --- 0.02598 0.02731 0.02993 0.03673 0.03729 Eigenvalues --- 0.04391 0.04805 0.05297 0.09339 0.09608 Eigenvalues --- 0.12546 0.13049 0.13827 0.14854 0.15914 Eigenvalues --- 0.16003 0.16021 0.16386 0.16963 0.19921 Eigenvalues --- 0.22233 0.23206 0.26739 0.28132 0.29131 Eigenvalues --- 0.36880 0.37152 0.37219 0.37230 0.37232 Eigenvalues --- 0.37237 0.37281 0.37318 0.37473 0.37835 Eigenvalues --- 0.54394 0.69810 RFO step: Lambda=-1.81926432D-03 EMin= 1.44577693D-03 Quartic linear search produced a step of 0.93591. Iteration 1 RMS(Cart)= 0.14239481 RMS(Int)= 0.00648538 Iteration 2 RMS(Cart)= 0.00949648 RMS(Int)= 0.00055203 Iteration 3 RMS(Cart)= 0.00003451 RMS(Int)= 0.00055149 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03978 -0.00082 -0.00055 -0.00224 -0.00280 2.03698 R2 2.84873 0.00033 -0.00136 0.00343 0.00207 2.85080 R3 2.49487 -0.00673 -0.00448 -0.00557 -0.01005 2.48482 R4 2.05542 0.00075 0.00403 -0.00327 0.00076 2.05618 R5 2.05450 -0.00144 -0.00154 -0.00645 -0.00799 2.04651 R6 2.90329 0.00472 0.01469 0.00978 0.02446 2.92776 R7 2.04897 0.00015 0.00377 -0.00241 0.00136 2.05033 R8 2.05705 0.00016 0.00059 -0.00162 -0.00103 2.05602 R9 2.85090 0.00018 -0.00158 0.00565 0.00407 2.85497 R10 2.02971 0.00061 0.00271 0.00151 0.00423 2.03393 R11 2.49812 -0.00813 -0.00769 -0.00855 -0.01624 2.48188 R12 2.03118 -0.00021 0.00100 -0.00069 0.00031 2.03149 R13 2.02938 -0.00019 0.00000 -0.00101 -0.00100 2.02838 R14 2.02928 0.00030 0.00120 0.00324 0.00443 2.03371 R15 2.02876 -0.00009 0.00056 -0.00087 -0.00031 2.02845 A1 1.99239 0.00393 -0.00307 0.01862 0.01547 2.00786 A2 2.08394 0.00089 0.00212 0.01063 0.01267 2.09661 A3 2.20680 -0.00482 0.00112 -0.02917 -0.02812 2.17868 A4 1.88624 0.00184 0.00909 0.02522 0.03461 1.92085 A5 1.92491 0.00159 0.00132 0.00594 0.00437 1.92928 A6 1.99166 -0.00527 -0.02269 -0.07101 -0.09477 1.89690 A7 1.84614 0.00096 0.01183 0.03076 0.04190 1.88804 A8 1.89419 0.00080 0.01074 0.01382 0.02526 1.91945 A9 1.91454 0.00056 -0.00670 0.00354 -0.00514 1.90939 A10 1.90846 0.00098 0.01307 0.00287 0.01489 1.92335 A11 1.90318 -0.00072 -0.00522 0.00787 0.00276 1.90594 A12 1.97141 -0.00214 -0.01065 -0.04295 -0.05401 1.91740 A13 1.84774 0.00115 0.00652 0.02457 0.03094 1.87868 A14 1.92963 -0.00100 -0.00675 -0.01036 -0.01744 1.91219 A15 1.89912 0.00195 0.00410 0.02282 0.02684 1.92596 A16 2.01984 -0.00024 -0.00605 -0.00001 -0.00609 2.01375 A17 2.16426 0.00183 0.00771 0.00460 0.01227 2.17653 A18 2.09890 -0.00159 -0.00182 -0.00452 -0.00638 2.09252 A19 2.13412 -0.00121 0.00070 -0.00641 -0.00573 2.12840 A20 2.12802 -0.00016 0.00157 -0.00304 -0.00149 2.12653 A21 2.02097 0.00138 -0.00216 0.00928 0.00709 2.02806 A22 2.13711 -0.00157 -0.00382 -0.01492 -0.01894 2.11817 A23 2.11733 0.00095 0.00850 0.00890 0.01721 2.13454 A24 2.02846 0.00065 -0.00443 0.00661 0.00198 2.03044 D1 1.20485 -0.00187 0.03076 -0.18022 -0.14995 1.05490 D2 -3.06797 0.00116 0.05051 -0.12619 -0.07580 3.13942 D3 -0.90383 -0.00079 0.02511 -0.16991 -0.14422 -1.04804 D4 -1.92576 -0.00173 0.01910 -0.18834 -0.16971 -2.09547 D5 0.08461 0.00130 0.03885 -0.13431 -0.09557 -0.01095 D6 2.24875 -0.00064 0.01345 -0.17803 -0.16398 2.08477 D7 3.11077 0.00109 0.00182 0.04597 0.04779 -3.12463 D8 -0.00383 -0.00033 -0.00793 0.01878 0.01084 0.00701 D9 -0.04232 0.00096 0.01397 0.05450 0.06849 0.02616 D10 3.12626 -0.00047 0.00422 0.02731 0.03154 -3.12538 D11 3.06344 0.00113 -0.10855 0.11400 0.00488 3.06832 D12 1.05063 -0.00039 -0.12060 0.07878 -0.04247 1.00816 D13 -1.06310 -0.00095 -0.11499 0.07256 -0.04323 -1.10634 D14 0.95919 0.00166 -0.11321 0.11832 0.00532 0.96451 D15 -1.05361 0.00014 -0.12526 0.08309 -0.04204 -1.09565 D16 3.11584 -0.00042 -0.11965 0.07687 -0.04280 3.07304 D17 -1.05005 -0.00022 -0.12962 0.07216 -0.05679 -1.10684 D18 -3.06285 -0.00174 -0.14167 0.03693 -0.10415 3.11619 D19 1.10660 -0.00229 -0.13606 0.03072 -0.10491 1.00169 D20 1.09874 -0.00015 -0.01513 -0.04598 -0.06168 1.03706 D21 -2.02200 -0.00029 -0.00178 -0.05016 -0.05252 -2.07452 D22 -3.03954 -0.00116 -0.01086 -0.08093 -0.09134 -3.13088 D23 0.12291 -0.00130 0.00249 -0.08512 -0.08218 0.04073 D24 -1.01730 0.00080 -0.00437 -0.04383 -0.04806 -1.06537 D25 2.14515 0.00066 0.00899 -0.04801 -0.03890 2.10625 D26 0.00756 -0.00084 -0.02188 0.01042 -0.01147 -0.00391 D27 3.13552 0.00002 -0.01417 -0.00617 -0.02035 3.11517 D28 -3.11228 -0.00101 -0.00794 0.00600 -0.00194 -3.11422 D29 0.01568 -0.00015 -0.00023 -0.01059 -0.01082 0.00486 Item Value Threshold Converged? Maximum Force 0.008129 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.511375 0.001800 NO RMS Displacement 0.145338 0.001200 NO Predicted change in Energy=-1.597311D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.805639 2.790370 -0.644743 2 1 0 -7.755691 3.105657 -0.244849 3 6 0 -6.281346 1.487726 -0.093344 4 1 0 -6.979568 0.682225 -0.311473 5 1 0 -5.328441 1.240252 -0.544506 6 6 0 -6.103028 1.633245 1.438767 7 1 0 -5.796762 0.686764 1.871861 8 1 0 -7.056485 1.907132 1.885584 9 6 0 -5.061487 2.686344 1.736503 10 1 0 -5.277907 3.669707 1.356230 11 6 0 -3.937547 2.465810 2.379170 12 1 0 -3.676670 1.491496 2.751085 13 1 0 -3.217828 3.244680 2.544986 14 6 0 -6.187441 3.530529 -1.538600 15 1 0 -5.245835 3.227289 -1.962415 16 1 0 -6.591794 4.459716 -1.892601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077924 0.000000 3 C 1.508577 2.194162 0.000000 4 H 2.141401 2.545551 1.088084 0.000000 5 H 2.143601 3.075886 1.082968 1.758386 0.000000 6 C 2.484675 2.780981 1.549302 2.176258 2.165132 7 H 3.431659 3.764161 2.176784 2.483142 2.522796 8 H 2.691763 2.542459 2.166310 2.516620 3.055520 9 C 2.953509 3.370506 2.504612 3.448149 2.713936 10 H 2.666662 3.003501 2.805208 3.821247 3.085061 11 C 4.180351 4.676869 3.544484 4.435609 3.461857 12 H 4.796787 5.312208 3.856829 4.576387 3.694914 13 H 4.822152 5.328668 4.408266 5.373660 4.244687 14 C 1.314908 2.076949 2.504122 3.200960 2.640354 15 H 2.088097 3.043716 2.755321 3.494109 2.442459 16 H 2.095136 2.429654 3.488040 4.113365 3.711922 6 7 8 9 10 6 C 0.000000 7 H 1.084986 0.000000 8 H 1.087998 1.753963 0.000000 9 C 1.510785 2.134777 2.146954 0.000000 10 H 2.198821 3.071324 2.559340 1.076311 0.000000 11 C 2.503364 2.622793 3.206793 1.313354 2.071796 12 H 2.762152 2.432163 3.513544 2.091593 3.042069 13 H 3.484942 3.694175 4.118146 2.089129 2.416136 14 C 3.531504 4.457675 3.887890 3.564648 3.037542 15 H 3.852765 4.632436 4.452906 3.742807 3.348159 16 H 4.396116 5.388730 4.583264 4.319384 3.592397 11 12 13 14 15 11 C 0.000000 12 H 1.075019 0.000000 13 H 1.073373 1.823916 0.000000 14 C 4.641612 5.372432 5.057270 0.000000 15 H 4.597915 5.262352 4.942649 1.076195 0.000000 16 H 5.410056 6.234749 5.705447 1.073409 1.826296 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.621205 -0.108998 -0.302070 2 1 0 1.825387 -0.459050 -1.300916 3 6 0 0.657283 -0.959058 0.487903 4 1 0 1.053022 -1.966481 0.599330 5 1 0 0.506897 -0.543881 1.476756 6 6 0 -0.696951 -1.002458 -0.263432 7 1 0 -1.386558 -1.667801 0.245445 8 1 0 -0.537912 -1.395876 -1.265265 9 6 0 -1.290520 0.385145 -0.332014 10 1 0 -0.684586 1.121977 -0.830381 11 6 0 -2.443776 0.731884 0.192076 12 1 0 -3.063728 0.028885 0.718495 13 1 0 -2.811208 1.738870 0.136385 14 6 0 2.190357 0.990335 0.141234 15 1 0 2.012763 1.349431 1.140087 16 1 0 2.860330 1.572830 -0.462123 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6065091 2.0673363 1.7426124 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4186379982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\gauche 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.001755 0.006442 -0.008389 Ang= 1.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723069. 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) = -231.691565180 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003345482 -0.002582334 -0.005828805 2 1 0.000617782 0.000524809 -0.000284545 3 6 -0.002873604 0.002747194 0.001389808 4 1 0.000293855 0.001322695 0.001180184 5 1 0.000044084 0.000022632 -0.000161146 6 6 0.004645773 -0.002917460 0.002220590 7 1 -0.000689847 -0.000051923 -0.000425664 8 1 0.001037848 0.000375920 -0.000809379 9 6 -0.003890115 0.002034671 0.001074508 10 1 0.000429624 -0.001274845 0.001476169 11 6 0.003863862 -0.001873476 0.000474048 12 1 -0.000340359 0.000275326 0.000887116 13 1 -0.000142384 0.000225849 0.000340184 14 6 0.001423476 0.000156238 -0.002490778 15 1 -0.000616519 0.001168431 0.000799895 16 1 -0.000457996 -0.000153727 0.000157815 ------------------------------------------------------------------- Cartesian Forces: Max 0.005828805 RMS 0.001861173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015015506 RMS 0.002834127 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.75D-04 DEPred=-1.60D-03 R= 1.10D-01 Trust test= 1.10D-01 RLast= 4.49D-01 DXMaxT set to 2.84D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00222 0.00328 0.01294 0.02020 Eigenvalues --- 0.02717 0.02987 0.03078 0.03781 0.04278 Eigenvalues --- 0.04731 0.05225 0.05414 0.08578 0.08993 Eigenvalues --- 0.12178 0.13071 0.14086 0.15697 0.15996 Eigenvalues --- 0.16011 0.16039 0.16626 0.19869 0.20563 Eigenvalues --- 0.23172 0.25562 0.26646 0.28459 0.29330 Eigenvalues --- 0.36860 0.37199 0.37230 0.37231 0.37236 Eigenvalues --- 0.37248 0.37308 0.37386 0.37558 0.37895 Eigenvalues --- 0.54472 0.69592 RFO step: Lambda=-1.44763728D-03 EMin= 1.76636427D-03 Quartic linear search produced a step of -0.45632. Iteration 1 RMS(Cart)= 0.13695941 RMS(Int)= 0.00328619 Iteration 2 RMS(Cart)= 0.00531349 RMS(Int)= 0.00019436 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00019432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03698 -0.00050 0.00128 -0.00270 -0.00142 2.03556 R2 2.85080 0.00286 -0.00094 0.00775 0.00681 2.85761 R3 2.48482 0.00187 0.00459 -0.00697 -0.00238 2.48243 R4 2.05618 -0.00140 -0.00035 -0.00228 -0.00263 2.05355 R5 2.04651 0.00010 0.00365 -0.00344 0.00020 2.04671 R6 2.92776 0.00544 -0.01116 0.03263 0.02147 2.94922 R7 2.05033 -0.00032 -0.00062 0.00049 -0.00013 2.05020 R8 2.05602 -0.00115 0.00047 -0.00215 -0.00168 2.05434 R9 2.85497 0.00036 -0.00186 0.00087 -0.00099 2.85398 R10 2.03393 -0.00177 -0.00193 0.00027 -0.00166 2.03228 R11 2.48188 0.00396 0.00741 -0.00670 0.00071 2.48259 R12 2.03149 -0.00003 -0.00014 0.00052 0.00038 2.03187 R13 2.02838 0.00012 0.00046 -0.00038 0.00008 2.02846 R14 2.03371 -0.00118 -0.00202 -0.00002 -0.00204 2.03168 R15 2.02845 -0.00001 0.00014 -0.00021 -0.00007 2.02838 A1 2.00786 -0.00022 -0.00706 0.00859 0.00153 2.00940 A2 2.09661 -0.00147 -0.00578 0.00019 -0.00559 2.09103 A3 2.17868 0.00169 0.01283 -0.00876 0.00408 2.18276 A4 1.92085 -0.00519 -0.01579 -0.00122 -0.01663 1.90422 A5 1.92928 -0.00371 -0.00199 0.00073 -0.00035 1.92892 A6 1.89690 0.01502 0.04324 0.01169 0.05541 1.95230 A7 1.88804 0.00236 -0.01912 0.02086 0.00167 1.88971 A8 1.91945 -0.00495 -0.01153 -0.01900 -0.03071 1.88874 A9 1.90939 -0.00375 0.00235 -0.01351 -0.01089 1.89850 A10 1.92335 -0.00304 -0.00679 -0.00914 -0.01560 1.90775 A11 1.90594 -0.00276 -0.00126 -0.01629 -0.01773 1.88820 A12 1.91740 0.00965 0.02464 0.01019 0.03508 1.95248 A13 1.87868 0.00145 -0.01412 0.01795 0.00368 1.88236 A14 1.91219 -0.00293 0.00796 -0.01171 -0.00347 1.90872 A15 1.92596 -0.00262 -0.01225 0.00902 -0.00307 1.92289 A16 2.01375 0.00109 0.00278 0.00268 0.00534 2.01909 A17 2.17653 -0.00116 -0.00560 0.00211 -0.00361 2.17292 A18 2.09252 0.00008 0.00291 -0.00414 -0.00135 2.09117 A19 2.12840 0.00023 0.00261 -0.00136 0.00110 2.12950 A20 2.12653 -0.00017 0.00068 -0.00210 -0.00157 2.12496 A21 2.02806 -0.00004 -0.00324 0.00400 0.00062 2.02868 A22 2.11817 0.00102 0.00864 -0.00385 0.00485 2.12302 A23 2.13454 -0.00099 -0.00785 0.00410 -0.00369 2.13084 A24 2.03044 -0.00003 -0.00090 -0.00028 -0.00113 2.02931 D1 1.05490 0.00088 0.06842 -0.07116 -0.00254 1.05236 D2 3.13942 -0.00184 0.03459 -0.04561 -0.01114 3.12828 D3 -1.04804 0.00074 0.06581 -0.05441 0.01130 -1.03674 D4 -2.09547 0.00095 0.07744 -0.06835 0.00930 -2.08617 D5 -0.01095 -0.00176 0.04361 -0.04280 0.00070 -0.01025 D6 2.08477 0.00082 0.07483 -0.05161 0.02314 2.10791 D7 -3.12463 -0.00069 -0.02181 0.00099 -0.02083 3.13773 D8 0.00701 -0.00011 -0.00495 -0.00142 -0.00638 0.00064 D9 0.02616 -0.00078 -0.03125 -0.00198 -0.03322 -0.00706 D10 -3.12538 -0.00019 -0.01439 -0.00439 -0.01877 3.13904 D11 3.06832 -0.00213 -0.00223 -0.14202 -0.14407 2.92425 D12 1.00816 -0.00044 0.01938 -0.14867 -0.12930 0.87886 D13 -1.10634 -0.00150 0.01973 -0.15586 -0.13596 -1.24230 D14 0.96451 -0.00210 -0.00243 -0.13625 -0.13843 0.82608 D15 -1.09565 -0.00041 0.01918 -0.14291 -0.12366 -1.21931 D16 3.07304 -0.00147 0.01953 -0.15010 -0.13032 2.94272 D17 -1.10684 0.00026 0.02592 -0.14213 -0.11645 -1.22330 D18 3.11619 0.00195 0.04752 -0.14879 -0.10168 3.01450 D19 1.00169 0.00089 0.04787 -0.15598 -0.10835 0.89334 D20 1.03706 0.00040 0.02814 -0.03165 -0.00324 1.03382 D21 -2.07452 0.00012 0.02396 -0.05681 -0.03261 -2.10713 D22 -3.13088 0.00089 0.04168 -0.04397 -0.00241 -3.13329 D23 0.04073 0.00061 0.03750 -0.06913 -0.03179 0.00894 D24 -1.06537 -0.00071 0.02193 -0.02370 -0.00186 -1.06722 D25 2.10625 -0.00098 0.01775 -0.04886 -0.03124 2.07501 D26 -0.00391 -0.00069 0.00523 -0.00338 0.00183 -0.00208 D27 3.11517 0.00050 0.00928 0.02649 0.03574 -3.13227 D28 -3.11422 -0.00100 0.00088 -0.02971 -0.02879 3.14017 D29 0.00486 0.00020 0.00494 0.00016 0.00512 0.00998 Item Value Threshold Converged? Maximum Force 0.015016 0.000450 NO RMS Force 0.002834 0.000300 NO Maximum Displacement 0.390526 0.001800 NO RMS Displacement 0.135449 0.001200 NO Predicted change in Energy=-1.444381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.864407 2.783809 -0.715260 2 1 0 -7.837174 3.043604 -0.332473 3 6 0 -6.241974 1.549276 -0.102726 4 1 0 -6.886950 0.695145 -0.290786 5 1 0 -5.275599 1.349913 -0.549294 6 6 0 -6.061842 1.694155 1.440720 7 1 0 -5.824335 0.725025 1.866661 8 1 0 -7.008470 2.021083 1.863588 9 6 0 -4.968681 2.676007 1.789802 10 1 0 -5.106611 3.677230 1.422259 11 6 0 -3.898759 2.379623 2.492163 12 1 0 -3.725943 1.390918 2.877768 13 1 0 -3.152087 3.115764 2.721929 14 6 0 -6.311500 3.523360 -1.649619 15 1 0 -5.340686 3.293271 -2.050187 16 1 0 -6.798452 4.390760 -2.052889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077170 0.000000 3 C 1.512182 2.197831 0.000000 4 H 2.131479 2.533757 1.086692 0.000000 5 H 2.146606 3.078518 1.083075 1.758408 0.000000 6 C 2.545527 2.849041 1.560661 2.162623 2.167219 7 H 3.462176 3.776708 2.175384 2.405125 2.555080 8 H 2.693132 2.560270 2.162523 2.532628 3.045539 9 C 3.143364 3.587120 2.544103 3.454333 2.706306 10 H 2.908098 3.307044 2.853562 3.872591 3.054829 11 C 4.387026 4.891886 3.593547 4.417189 3.493773 12 H 4.969905 5.471677 3.903695 4.529437 3.761365 13 H 5.070087 5.593266 4.469895 5.374481 4.281171 14 C 1.313647 2.071888 2.508928 3.190042 2.647203 15 H 2.088853 3.040613 2.765220 3.498097 2.456330 16 H 2.091863 2.419422 3.490965 4.095168 3.718418 6 7 8 9 10 6 C 0.000000 7 H 1.084918 0.000000 8 H 1.087108 1.755548 0.000000 9 C 1.510262 2.131755 2.143620 0.000000 10 H 2.201226 3.070526 2.560207 1.075435 0.000000 11 C 2.500865 2.614725 3.192798 1.313730 2.070600 12 H 2.759254 2.422602 3.492943 2.092731 3.041706 13 H 3.482692 3.686193 4.099605 2.088603 2.413411 14 C 3.599794 4.520203 3.883970 3.788244 3.303312 15 H 3.906875 4.708662 4.440450 3.907034 3.501442 16 H 4.474324 5.454300 4.582386 4.588542 3.930407 11 12 13 14 15 11 C 0.000000 12 H 1.075219 0.000000 13 H 1.073413 1.824470 0.000000 14 C 4.927861 5.632908 5.409109 0.000000 15 H 4.852509 5.523684 5.253053 1.075117 0.000000 16 H 5.754162 6.538405 6.141700 1.073373 1.824711 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.710741 -0.139949 -0.290369 2 1 0 1.937795 -0.552018 -1.259358 3 6 0 0.652670 -0.884686 0.492284 4 1 0 0.986803 -1.904997 0.660274 5 1 0 0.493341 -0.416535 1.455870 6 6 0 -0.706986 -0.936174 -0.272143 7 1 0 -1.362363 -1.654121 0.209604 8 1 0 -0.514758 -1.286458 -1.283159 9 6 0 -1.383440 0.413636 -0.308387 10 1 0 -0.822399 1.203813 -0.774665 11 6 0 -2.576428 0.661503 0.182762 12 1 0 -3.168279 -0.101925 0.654975 13 1 0 -3.019296 1.637611 0.125343 14 6 0 2.343665 0.932555 0.127736 15 1 0 2.137918 1.370491 1.087818 16 1 0 3.089901 1.422824 -0.467997 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2798271 1.8646888 1.6266134 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9916748738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\gauche 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002433 0.001241 0.000772 Ang= 0.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722886. 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) = -231.692450736 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000781362 -0.003579914 0.003145930 2 1 -0.000135664 0.000006841 -0.000143712 3 6 0.000228671 0.001699619 0.003861399 4 1 0.000141556 0.000152212 -0.000425695 5 1 -0.000383584 -0.000470502 -0.001125832 6 6 0.000863693 -0.000553727 -0.003719534 7 1 -0.000747342 0.000217938 -0.000308846 8 1 0.000821526 0.000044797 0.001059104 9 6 -0.005080219 0.001361954 -0.001325557 10 1 -0.000153739 -0.000137118 -0.000552539 11 6 0.002596836 -0.000969995 0.002344456 12 1 -0.000051547 0.000256578 -0.000109555 13 1 0.000452803 -0.000186490 -0.000540675 14 6 0.002994133 0.002175515 -0.002095779 15 1 -0.000458553 0.000084108 -0.000173779 16 1 -0.000307209 -0.000101814 0.000110615 ------------------------------------------------------------------- Cartesian Forces: Max 0.005080219 RMS 0.001597381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003688296 RMS 0.000944751 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -8.86D-04 DEPred=-1.44D-03 R= 6.13D-01 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 4.7793D+00 1.1923D+00 Trust test= 6.13D-01 RLast= 3.97D-01 DXMaxT set to 2.84D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00246 0.00328 0.01303 0.02031 Eigenvalues --- 0.02711 0.02985 0.03124 0.03766 0.04039 Eigenvalues --- 0.04552 0.05103 0.05394 0.09042 0.09566 Eigenvalues --- 0.12422 0.13157 0.14101 0.15692 0.15996 Eigenvalues --- 0.16020 0.16036 0.16621 0.19867 0.20440 Eigenvalues --- 0.23200 0.23887 0.26795 0.29063 0.30950 Eigenvalues --- 0.36829 0.37166 0.37228 0.37230 0.37234 Eigenvalues --- 0.37245 0.37309 0.37418 0.37489 0.37836 Eigenvalues --- 0.54455 0.68764 RFO step: Lambda=-5.16290829D-04 EMin= 2.11388056D-03 Quartic linear search produced a step of -0.23784. Iteration 1 RMS(Cart)= 0.07819663 RMS(Int)= 0.00152969 Iteration 2 RMS(Cart)= 0.00275074 RMS(Int)= 0.00005717 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.00005713 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03556 0.00007 0.00034 0.00085 0.00118 2.03674 R2 2.85761 -0.00204 -0.00162 -0.00534 -0.00696 2.85065 R3 2.48243 0.00369 0.00057 0.00583 0.00639 2.48883 R4 2.05355 -0.00013 0.00063 -0.00020 0.00042 2.05397 R5 2.04671 0.00021 -0.00005 0.00330 0.00326 2.04997 R6 2.94922 -0.00327 -0.00511 -0.00882 -0.01392 2.93530 R7 2.05020 -0.00048 0.00003 -0.00044 -0.00041 2.04979 R8 2.05434 -0.00029 0.00040 0.00020 0.00060 2.05494 R9 2.85398 -0.00145 0.00023 -0.00590 -0.00566 2.84832 R10 2.03228 0.00008 0.00039 -0.00135 -0.00095 2.03132 R11 2.48259 0.00355 -0.00017 0.00685 0.00668 2.48927 R12 2.03187 -0.00028 -0.00009 -0.00037 -0.00046 2.03141 R13 2.02846 0.00007 -0.00002 0.00065 0.00063 2.02909 R14 2.03168 -0.00037 0.00048 -0.00169 -0.00121 2.03047 R15 2.02838 0.00002 0.00002 0.00052 0.00054 2.02892 A1 2.00940 0.00018 -0.00036 -0.00553 -0.00590 2.00350 A2 2.09103 -0.00002 0.00133 -0.00306 -0.00173 2.08930 A3 2.18276 -0.00017 -0.00097 0.00859 0.00762 2.19038 A4 1.90422 0.00041 0.00396 -0.01026 -0.00651 1.89770 A5 1.92892 -0.00035 0.00008 -0.00487 -0.00490 1.92403 A6 1.95230 -0.00119 -0.01318 0.02931 0.01605 1.96835 A7 1.88971 -0.00056 -0.00040 -0.01830 -0.01866 1.87105 A8 1.88874 0.00065 0.00730 -0.00337 0.00392 1.89267 A9 1.89850 0.00108 0.00259 0.00603 0.00873 1.90723 A10 1.90775 0.00001 0.00371 -0.00352 0.00014 1.90789 A11 1.88820 0.00153 0.00422 0.00430 0.00858 1.89679 A12 1.95248 -0.00158 -0.00834 0.01734 0.00893 1.96142 A13 1.88236 -0.00053 -0.00088 -0.01341 -0.01422 1.86814 A14 1.90872 0.00137 0.00082 0.00842 0.00916 1.91789 A15 1.92289 -0.00077 0.00073 -0.01431 -0.01363 1.90926 A16 2.01909 -0.00044 -0.00127 -0.00257 -0.00394 2.01515 A17 2.17292 0.00006 0.00086 -0.00107 -0.00031 2.17261 A18 2.09117 0.00038 0.00032 0.00362 0.00384 2.09501 A19 2.12950 -0.00008 -0.00026 0.00232 0.00206 2.13156 A20 2.12496 0.00014 0.00037 0.00204 0.00241 2.12737 A21 2.02868 -0.00006 -0.00015 -0.00428 -0.00443 2.02425 A22 2.12302 0.00049 -0.00115 0.00771 0.00655 2.12957 A23 2.13084 -0.00057 0.00088 -0.00555 -0.00467 2.12618 A24 2.02931 0.00008 0.00027 -0.00215 -0.00188 2.02743 D1 1.05236 0.00022 0.00061 -0.05851 -0.05796 0.99440 D2 3.12828 -0.00043 0.00265 -0.09023 -0.08749 3.04079 D3 -1.03674 -0.00011 -0.00269 -0.06593 -0.06865 -1.10539 D4 -2.08617 0.00005 -0.00221 -0.06136 -0.06362 -2.14979 D5 -0.01025 -0.00060 -0.00017 -0.09308 -0.09315 -0.10340 D6 2.10791 -0.00027 -0.00550 -0.06878 -0.07432 2.03360 D7 3.13773 0.00015 0.00495 -0.00586 -0.00091 3.13682 D8 0.00064 -0.00018 0.00152 -0.00859 -0.00708 -0.00644 D9 -0.00706 0.00032 0.00790 -0.00289 0.00501 -0.00205 D10 3.13904 -0.00001 0.00446 -0.00562 -0.00116 3.13788 D11 2.92425 0.00032 0.03426 0.06489 0.09913 3.02339 D12 0.87886 0.00009 0.03075 0.08041 0.11122 0.99009 D13 -1.24230 0.00103 0.03234 0.08444 0.11678 -1.12552 D14 0.82608 0.00013 0.03292 0.06182 0.09462 0.92070 D15 -1.21931 -0.00010 0.02941 0.07734 0.10671 -1.11259 D16 2.94272 0.00084 0.03100 0.08137 0.11227 3.05498 D17 -1.22330 -0.00016 0.02770 0.08215 0.10989 -1.11341 D18 3.01450 -0.00039 0.02418 0.09768 0.12198 3.13648 D19 0.89334 0.00055 0.02577 0.10170 0.12753 1.02087 D20 1.03382 -0.00015 0.00077 -0.02836 -0.02762 1.00621 D21 -2.10713 0.00033 0.00776 -0.00520 0.00248 -2.10465 D22 -3.13329 -0.00023 0.00057 -0.01569 -0.01508 3.13481 D23 0.00894 0.00025 0.00756 0.00746 0.01502 0.02396 D24 -1.06722 -0.00051 0.00044 -0.03551 -0.03502 -1.10224 D25 2.07501 -0.00003 0.00743 -0.01236 -0.00492 2.07009 D26 -0.00208 -0.00025 -0.00043 -0.01194 -0.01240 -0.01448 D27 -3.13227 -0.00087 -0.00850 -0.02048 -0.02901 3.12190 D28 3.14017 0.00026 0.00685 0.01211 0.01899 -3.12402 D29 0.00998 -0.00037 -0.00122 0.00357 0.00238 0.01237 Item Value Threshold Converged? Maximum Force 0.003688 0.000450 NO RMS Force 0.000945 0.000300 NO Maximum Displacement 0.201321 0.001800 NO RMS Displacement 0.077654 0.001200 NO Predicted change in Energy=-2.739734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.845102 2.787694 -0.706031 2 1 0 -7.823628 3.068933 -0.352427 3 6 0 -6.287606 1.528651 -0.089936 4 1 0 -6.985521 0.714547 -0.267515 5 1 0 -5.351976 1.259253 -0.568277 6 6 0 -6.062134 1.657344 1.441507 7 1 0 -5.776742 0.691580 1.844528 8 1 0 -7.003977 1.932469 1.910267 9 6 0 -5.014074 2.685386 1.782909 10 1 0 -5.205242 3.678615 1.419004 11 6 0 -3.906171 2.428576 2.447585 12 1 0 -3.673574 1.444638 2.812733 13 1 0 -3.178266 3.190755 2.652942 14 6 0 -6.237325 3.532703 -1.606108 15 1 0 -5.260216 3.289528 -1.981108 16 1 0 -6.691917 4.418271 -2.008418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077797 0.000000 3 C 1.508498 2.191059 0.000000 4 H 2.123665 2.500554 1.086915 0.000000 5 H 2.141152 3.070927 1.084798 1.748036 0.000000 6 C 2.550030 2.883339 1.553292 2.159228 2.168416 7 H 3.469934 3.829904 2.168829 2.433598 2.514817 8 H 2.757112 2.661421 2.162653 2.495277 3.053768 9 C 3.091594 3.549699 2.543122 3.460498 2.770579 10 H 2.828189 3.219569 2.840907 3.847004 3.134346 11 C 4.325687 4.857632 3.594455 4.448826 3.543033 12 H 4.923829 5.466217 3.907135 4.581480 3.779237 13 H 4.989073 5.534119 4.466986 5.399617 4.339581 14 C 1.317030 2.074406 2.513470 3.208369 2.651322 15 H 2.095119 3.045053 2.780783 3.541696 2.475183 16 H 2.092476 2.417393 3.491983 4.102989 3.721403 6 7 8 9 10 6 C 0.000000 7 H 1.084701 0.000000 8 H 1.087427 1.746491 0.000000 9 C 1.507267 2.135585 2.131388 0.000000 10 H 2.195519 3.070841 2.554567 1.074931 0.000000 11 C 2.501033 2.622951 3.182960 1.317267 2.075610 12 H 2.762376 2.434715 3.484825 2.096887 3.046168 13 H 3.483621 3.694792 4.095231 2.093453 2.422652 14 C 3.582683 4.493440 3.938705 3.701314 3.199654 15 H 3.875744 4.653131 4.474943 3.820131 3.422743 16 H 4.463331 5.437919 4.651095 4.493574 3.808479 11 12 13 14 15 11 C 0.000000 12 H 1.074975 0.000000 13 H 1.073748 1.822029 0.000000 14 C 4.804768 5.518967 5.254929 0.000000 15 H 4.710413 5.376055 5.081210 1.074476 0.000000 16 H 5.619183 6.418441 5.964966 1.073657 1.823341 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.693524 -0.125242 -0.290269 2 1 0 1.948333 -0.516661 -1.261613 3 6 0 0.665819 -0.929708 0.466185 4 1 0 1.027629 -1.949437 0.569296 5 1 0 0.539876 -0.531189 1.467239 6 6 0 -0.713054 -0.967407 -0.247961 7 1 0 -1.370021 -1.652999 0.276380 8 1 0 -0.574857 -1.363163 -1.251344 9 6 0 -1.353823 0.394351 -0.330924 10 1 0 -0.773117 1.148642 -0.830225 11 6 0 -2.525834 0.699867 0.186999 12 1 0 -3.127167 -0.023653 0.707083 13 1 0 -2.935606 1.689974 0.118377 14 6 0 2.270706 0.977176 0.141129 15 1 0 2.041379 1.402166 1.100968 16 1 0 2.999522 1.502095 -0.447111 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9076456 1.9377366 1.6593691 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5127218600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\gauche 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000633 -0.000677 -0.001363 Ang= -0.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722983. 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) = -231.692508955 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001176706 0.001021075 0.001594110 2 1 0.000174895 0.000590862 -0.000593584 3 6 0.002732028 -0.002121346 -0.002219220 4 1 -0.000301968 -0.000005437 0.000774100 5 1 0.000167989 0.001041213 0.000764259 6 6 -0.002664763 0.000247225 0.001352472 7 1 0.000454757 0.000084379 -0.000678580 8 1 -0.000460313 0.000359465 -0.000583884 9 6 0.002655071 -0.001044121 -0.001494361 10 1 0.000060346 0.000265827 0.000650555 11 6 -0.000250229 0.000468844 -0.000497736 12 1 -0.000603135 -0.000046696 -0.000096271 13 1 -0.000525008 0.000280542 0.000070981 14 6 -0.000045216 -0.000459326 0.000491936 15 1 -0.000072658 -0.000576328 0.000179367 16 1 -0.000145090 -0.000106177 0.000285858 ------------------------------------------------------------------- Cartesian Forces: Max 0.002732028 RMS 0.001004134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002479422 RMS 0.000685972 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -5.82D-05 DEPred=-2.74D-04 R= 2.12D-01 Trust test= 2.12D-01 RLast= 3.90D-01 DXMaxT set to 2.84D+00 ITU= 0 1 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00214 0.00305 0.00341 0.01409 0.02044 Eigenvalues --- 0.02792 0.02964 0.03117 0.03754 0.04072 Eigenvalues --- 0.04528 0.05247 0.05343 0.09208 0.09817 Eigenvalues --- 0.12549 0.12919 0.14422 0.15741 0.15986 Eigenvalues --- 0.16015 0.16025 0.16312 0.19865 0.20571 Eigenvalues --- 0.22801 0.23804 0.27632 0.29219 0.32206 Eigenvalues --- 0.36679 0.37176 0.37222 0.37230 0.37243 Eigenvalues --- 0.37250 0.37285 0.37462 0.37569 0.37809 Eigenvalues --- 0.54444 0.69632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-7.43361029D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55394 0.44606 Iteration 1 RMS(Cart)= 0.03441540 RMS(Int)= 0.00045729 Iteration 2 RMS(Cart)= 0.00079336 RMS(Int)= 0.00000892 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03674 -0.00020 -0.00053 -0.00039 -0.00092 2.03582 R2 2.85065 0.00006 0.00311 -0.00203 0.00107 2.85172 R3 2.48883 -0.00142 -0.00285 0.00189 -0.00096 2.48786 R4 2.05397 0.00007 -0.00019 -0.00023 -0.00042 2.05356 R5 2.04997 -0.00045 -0.00145 -0.00049 -0.00194 2.04803 R6 2.93530 -0.00140 0.00621 -0.00612 0.00009 2.93538 R7 2.04979 -0.00021 0.00018 -0.00081 -0.00062 2.04917 R8 2.05494 0.00024 -0.00027 -0.00026 -0.00053 2.05441 R9 2.84832 0.00057 0.00252 -0.00037 0.00216 2.85048 R10 2.03132 0.00001 0.00043 -0.00031 0.00011 2.03144 R11 2.48927 -0.00156 -0.00298 0.00157 -0.00142 2.48786 R12 2.03141 -0.00012 0.00021 -0.00049 -0.00029 2.03112 R13 2.02909 -0.00014 -0.00028 -0.00010 -0.00038 2.02871 R14 2.03047 0.00000 0.00054 -0.00045 0.00009 2.03056 R15 2.02892 -0.00013 -0.00024 -0.00012 -0.00036 2.02855 A1 2.00350 0.00174 0.00263 0.00374 0.00637 2.00987 A2 2.08930 0.00005 0.00077 -0.00022 0.00056 2.08985 A3 2.19038 -0.00179 -0.00340 -0.00353 -0.00693 2.18346 A4 1.89770 0.00093 0.00291 0.00242 0.00534 1.90305 A5 1.92403 0.00088 0.00218 -0.00122 0.00098 1.92501 A6 1.96835 -0.00248 -0.00716 -0.00751 -0.01467 1.95368 A7 1.87105 0.00027 0.00832 0.00227 0.01060 1.88165 A8 1.89267 0.00016 -0.00175 0.00183 0.00008 1.89275 A9 1.90723 0.00036 -0.00389 0.00273 -0.00119 1.90604 A10 1.90789 0.00012 -0.00006 -0.00049 -0.00054 1.90735 A11 1.89679 -0.00001 -0.00383 0.00319 -0.00065 1.89614 A12 1.96142 -0.00152 -0.00398 -0.00546 -0.00945 1.95197 A13 1.86814 0.00026 0.00634 0.00157 0.00791 1.87605 A14 1.91789 0.00025 -0.00409 0.00220 -0.00190 1.91599 A15 1.90926 0.00099 0.00608 -0.00066 0.00541 1.91468 A16 2.01515 0.00033 0.00176 0.00024 0.00201 2.01717 A17 2.17261 0.00015 0.00014 -0.00029 -0.00014 2.17248 A18 2.09501 -0.00047 -0.00171 0.00012 -0.00157 2.09345 A19 2.13156 -0.00046 -0.00092 -0.00141 -0.00231 2.12924 A20 2.12737 -0.00023 -0.00108 -0.00062 -0.00169 2.12568 A21 2.02425 0.00069 0.00198 0.00203 0.00401 2.02826 A22 2.12957 -0.00057 -0.00292 -0.00085 -0.00377 2.12580 A23 2.12618 -0.00002 0.00208 -0.00141 0.00067 2.12684 A24 2.02743 0.00059 0.00084 0.00226 0.00310 2.03053 D1 0.99440 -0.00064 0.02585 -0.01781 0.00805 1.00245 D2 3.04079 0.00074 0.03902 -0.01434 0.02467 3.06546 D3 -1.10539 0.00010 0.03062 -0.01698 0.01365 -1.09174 D4 -2.14979 -0.00064 0.02838 -0.02202 0.00636 -2.14343 D5 -0.10340 0.00073 0.04155 -0.01855 0.02298 -0.08042 D6 2.03360 0.00010 0.03315 -0.02120 0.01196 2.04556 D7 3.13682 0.00018 0.00041 0.00361 0.00401 3.14084 D8 -0.00644 0.00008 0.00316 -0.00122 0.00194 -0.00450 D9 -0.00205 0.00018 -0.00223 0.00800 0.00577 0.00372 D10 3.13788 0.00008 0.00052 0.00318 0.00369 3.14157 D11 3.02339 0.00015 -0.04422 -0.00663 -0.05085 2.97254 D12 0.99009 -0.00022 -0.04961 -0.01003 -0.05964 0.93045 D13 -1.12552 -0.00047 -0.05209 -0.00786 -0.05994 -1.18546 D14 0.92070 0.00045 -0.04221 -0.00617 -0.04837 0.87233 D15 -1.11259 0.00008 -0.04760 -0.00957 -0.05716 -1.16976 D16 3.05498 -0.00018 -0.05008 -0.00740 -0.05746 2.99752 D17 -1.11341 -0.00016 -0.04902 -0.01138 -0.06041 -1.17382 D18 3.13648 -0.00053 -0.05441 -0.01478 -0.06920 3.06728 D19 1.02087 -0.00079 -0.05689 -0.01261 -0.06950 0.95137 D20 1.00621 0.00036 0.01232 -0.00203 0.01029 1.01650 D21 -2.10465 -0.00010 -0.00111 -0.00453 -0.00562 -2.11027 D22 3.13481 -0.00034 0.00673 -0.00482 0.00189 3.13671 D23 0.02396 -0.00080 -0.00670 -0.00732 -0.01402 0.00994 D24 -1.10224 0.00069 0.01562 -0.00202 0.01359 -1.08865 D25 2.07009 0.00023 0.00219 -0.00452 -0.00232 2.06776 D26 -0.01448 0.00009 0.00553 -0.00065 0.00489 -0.00960 D27 3.12190 0.00056 0.01294 -0.00184 0.01111 3.13301 D28 -3.12402 -0.00041 -0.00847 -0.00326 -0.01174 -3.13576 D29 0.01237 0.00007 -0.00106 -0.00444 -0.00551 0.00685 Item Value Threshold Converged? Maximum Force 0.002479 0.000450 NO RMS Force 0.000686 0.000300 NO Maximum Displacement 0.094874 0.001800 NO RMS Displacement 0.034565 0.001200 NO Predicted change in Energy=-1.446197D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.857443 2.777715 -0.706356 2 1 0 -7.840493 3.040761 -0.352775 3 6 0 -6.268348 1.530144 -0.094955 4 1 0 -6.940172 0.695422 -0.276053 5 1 0 -5.317265 1.296970 -0.559319 6 6 0 -6.066540 1.674926 1.438398 7 1 0 -5.806722 0.709431 1.858132 8 1 0 -7.008570 1.982674 1.885342 9 6 0 -4.993250 2.681411 1.770560 10 1 0 -5.155754 3.674756 1.393118 11 6 0 -3.903803 2.409617 2.457912 12 1 0 -3.705525 1.427092 2.845948 13 1 0 -3.162915 3.158911 2.663211 14 6 0 -6.262732 3.533775 -1.605201 15 1 0 -5.282617 3.302887 -1.980259 16 1 0 -6.731322 4.412451 -2.006048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077312 0.000000 3 C 1.509065 2.195466 0.000000 4 H 2.127898 2.513380 1.086695 0.000000 5 H 2.141582 3.074109 1.083773 1.753833 0.000000 6 C 2.538039 2.867179 1.553338 2.159167 2.166827 7 H 3.458094 3.802555 2.168229 2.416536 2.535516 8 H 2.715112 2.611668 2.162011 2.516609 3.050750 9 C 3.101548 3.569940 2.536027 3.453010 2.729468 10 H 2.847493 3.264646 2.837532 3.853143 3.080903 11 C 4.344200 4.878097 3.589105 4.430865 3.512769 12 H 4.937371 5.471171 3.902255 4.554687 3.769680 13 H 5.014861 5.566854 4.461398 5.382910 4.300320 14 C 1.316521 2.073876 2.509065 3.206526 2.644063 15 H 2.092536 3.043049 2.769233 3.528552 2.458448 16 H 2.092239 2.417666 3.489171 4.105217 3.714674 6 7 8 9 10 6 C 0.000000 7 H 1.084372 0.000000 8 H 1.087147 1.751093 0.000000 9 C 1.508408 2.134973 2.136100 0.000000 10 H 2.197932 3.071344 2.557021 1.074991 0.000000 11 C 2.501322 2.621349 3.185859 1.316518 2.074065 12 H 2.759893 2.430195 3.484472 2.094759 3.043991 13 H 3.483306 3.692942 4.096057 2.091641 2.418810 14 C 3.571737 4.492163 3.891796 3.705923 3.199248 15 H 3.866782 4.661967 4.434495 3.812952 3.396182 16 H 4.449740 5.431310 4.596042 4.503350 3.818499 11 12 13 14 15 11 C 0.000000 12 H 1.074822 0.000000 13 H 1.073548 1.824011 0.000000 14 C 4.830855 5.548887 5.288547 0.000000 15 H 4.732486 5.412772 5.106435 1.074525 0.000000 16 H 5.650942 6.450557 6.008899 1.073465 1.824978 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.699248 -0.136573 -0.286173 2 1 0 1.958094 -0.545148 -1.248808 3 6 0 0.659226 -0.914480 0.482263 4 1 0 1.008055 -1.934726 0.617625 5 1 0 0.515008 -0.480353 1.464759 6 6 0 -0.702902 -0.955591 -0.263240 7 1 0 -1.361770 -1.659323 0.233265 8 1 0 -0.535393 -1.321510 -1.273157 9 6 0 -1.354738 0.403665 -0.316408 10 1 0 -0.776542 1.177478 -0.788118 11 6 0 -2.541681 0.680883 0.181122 12 1 0 -3.145281 -0.065821 0.664179 13 1 0 -2.961770 1.667283 0.125947 14 6 0 2.280370 0.968243 0.132042 15 1 0 2.046792 1.404829 1.085687 16 1 0 3.015668 1.480408 -0.459017 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0285669 1.9247452 1.6564558 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6001785809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\gauche 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000429 0.001127 -0.000413 Ang= 0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692658543 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182291 -0.000027345 0.000177061 2 1 0.000015674 0.000209403 -0.000173847 3 6 0.000392009 -0.000142420 -0.000162294 4 1 -0.000074707 0.000017787 0.000033892 5 1 -0.000010050 0.000067435 0.000100458 6 6 -0.000199885 -0.000036014 -0.000111967 7 1 0.000114261 0.000053218 0.000026627 8 1 -0.000052613 0.000026617 -0.000026229 9 6 0.000215658 -0.000327789 0.000238827 10 1 0.000006870 0.000054328 -0.000042592 11 6 -0.000008418 0.000198300 -0.000143654 12 1 -0.000119303 -0.000006984 -0.000020993 13 1 -0.000054128 0.000023485 -0.000053203 14 6 0.000019805 -0.000057169 0.000034535 15 1 -0.000052314 -0.000080461 0.000017590 16 1 -0.000010567 0.000027610 0.000105789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392009 RMS 0.000125796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403926 RMS 0.000109168 Search for a local minimum. Step number 16 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 13 14 15 16 DE= -1.50D-04 DEPred=-1.45D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 4.7793D+00 5.6203D-01 Trust test= 1.03D+00 RLast= 1.87D-01 DXMaxT set to 2.84D+00 ITU= 1 0 1 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00214 0.00309 0.00353 0.01427 0.02044 Eigenvalues --- 0.02783 0.02954 0.03116 0.03767 0.04125 Eigenvalues --- 0.04629 0.05149 0.05369 0.09092 0.09695 Eigenvalues --- 0.12445 0.13121 0.14294 0.15642 0.15992 Eigenvalues --- 0.15999 0.16028 0.16121 0.19897 0.20518 Eigenvalues --- 0.22979 0.23910 0.27245 0.28846 0.30447 Eigenvalues --- 0.36697 0.37186 0.37221 0.37231 0.37240 Eigenvalues --- 0.37248 0.37274 0.37395 0.37490 0.37819 Eigenvalues --- 0.54457 0.70172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.88431261D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07431 -0.04764 -0.02667 Iteration 1 RMS(Cart)= 0.00537178 RMS(Int)= 0.00000910 Iteration 2 RMS(Cart)= 0.00001196 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03582 -0.00002 -0.00004 -0.00014 -0.00018 2.03565 R2 2.85172 0.00008 -0.00011 0.00053 0.00042 2.85214 R3 2.48786 -0.00019 0.00010 -0.00025 -0.00015 2.48771 R4 2.05356 0.00003 -0.00002 0.00002 0.00000 2.05356 R5 2.04803 -0.00007 -0.00006 -0.00029 -0.00035 2.04768 R6 2.93538 -0.00015 -0.00036 0.00071 0.00034 2.93573 R7 2.04917 -0.00001 -0.00006 0.00000 -0.00005 2.04911 R8 2.05441 0.00004 -0.00002 -0.00002 -0.00004 2.05437 R9 2.85048 -0.00001 0.00001 0.00012 0.00013 2.85060 R10 2.03144 0.00006 -0.00002 0.00016 0.00014 2.03158 R11 2.48786 -0.00031 0.00007 -0.00055 -0.00048 2.48738 R12 2.03112 -0.00002 -0.00003 -0.00002 -0.00006 2.03106 R13 2.02871 -0.00003 -0.00001 -0.00010 -0.00011 2.02860 R14 2.03056 -0.00004 -0.00003 -0.00009 -0.00012 2.03044 R15 2.02855 -0.00001 -0.00001 -0.00002 -0.00003 2.02852 A1 2.00987 0.00040 0.00032 0.00227 0.00258 2.01245 A2 2.08985 -0.00015 0.00000 -0.00118 -0.00118 2.08867 A3 2.18346 -0.00026 -0.00031 -0.00110 -0.00141 2.18205 A4 1.90305 0.00009 0.00022 0.00049 0.00071 1.90376 A5 1.92501 0.00009 -0.00006 -0.00005 -0.00011 1.92489 A6 1.95368 -0.00028 -0.00066 -0.00072 -0.00139 1.95229 A7 1.88165 0.00002 0.00029 0.00101 0.00130 1.88294 A8 1.89275 0.00007 0.00011 0.00007 0.00018 1.89293 A9 1.90604 0.00002 0.00014 -0.00072 -0.00058 1.90546 A10 1.90735 0.00014 -0.00004 0.00067 0.00064 1.90799 A11 1.89614 0.00003 0.00018 -0.00029 -0.00011 1.89603 A12 1.95197 -0.00026 -0.00046 -0.00063 -0.00109 1.95088 A13 1.87605 0.00000 0.00021 0.00070 0.00091 1.87695 A14 1.91599 0.00001 0.00010 -0.00087 -0.00077 1.91522 A15 1.91468 0.00009 0.00004 0.00048 0.00052 1.91520 A16 2.01717 -0.00011 0.00004 -0.00042 -0.00038 2.01679 A17 2.17248 0.00022 -0.00002 0.00108 0.00106 2.17353 A18 2.09345 -0.00012 -0.00001 -0.00069 -0.00070 2.09274 A19 2.12924 -0.00010 -0.00012 -0.00057 -0.00069 2.12856 A20 2.12568 -0.00002 -0.00006 -0.00015 -0.00021 2.12547 A21 2.02826 0.00013 0.00018 0.00072 0.00090 2.02916 A22 2.12580 -0.00006 -0.00011 -0.00038 -0.00048 2.12532 A23 2.12684 -0.00004 -0.00007 -0.00004 -0.00011 2.12673 A24 2.03053 0.00009 0.00018 0.00042 0.00060 2.03113 D1 1.00245 -0.00003 -0.00095 0.00284 0.00189 1.00434 D2 3.06546 0.00010 -0.00050 0.00433 0.00384 3.06930 D3 -1.09174 0.00000 -0.00082 0.00288 0.00207 -1.08967 D4 -2.14343 -0.00007 -0.00122 0.00203 0.00080 -2.14263 D5 -0.08042 0.00006 -0.00078 0.00352 0.00275 -0.07768 D6 2.04556 -0.00004 -0.00109 0.00207 0.00098 2.04654 D7 3.14084 0.00002 0.00027 0.00055 0.00082 -3.14153 D8 -0.00450 0.00006 -0.00004 0.00227 0.00223 -0.00228 D9 0.00372 0.00007 0.00056 0.00138 0.00194 0.00566 D10 3.14157 0.00010 0.00024 0.00311 0.00335 -3.13827 D11 2.97254 0.00009 -0.00113 0.00744 0.00630 2.97884 D12 0.93045 0.00000 -0.00147 0.00639 0.00493 0.93537 D13 -1.18546 0.00003 -0.00134 0.00639 0.00505 -1.18041 D14 0.87233 0.00010 -0.00107 0.00723 0.00616 0.87850 D15 -1.16976 0.00001 -0.00140 0.00619 0.00479 -1.16497 D16 2.99752 0.00004 -0.00128 0.00619 0.00491 3.00243 D17 -1.17382 0.00003 -0.00156 0.00639 0.00483 -1.16899 D18 3.06728 -0.00006 -0.00189 0.00534 0.00345 3.07073 D19 0.95137 -0.00003 -0.00176 0.00534 0.00358 0.95495 D20 1.01650 -0.00005 0.00003 0.00043 0.00045 1.01695 D21 -2.11027 -0.00002 -0.00035 0.00250 0.00215 -2.10813 D22 3.13671 -0.00003 -0.00026 0.00026 0.00000 3.13671 D23 0.00994 0.00000 -0.00064 0.00234 0.00170 0.01163 D24 -1.08865 0.00002 0.00008 0.00088 0.00096 -1.08769 D25 2.06776 0.00006 -0.00030 0.00295 0.00265 2.07042 D26 -0.00960 -0.00005 0.00003 -0.00208 -0.00205 -0.01165 D27 3.13301 -0.00003 0.00005 -0.00122 -0.00117 3.13184 D28 -3.13576 -0.00002 -0.00037 0.00007 -0.00029 -3.13606 D29 0.00685 0.00000 -0.00035 0.00093 0.00059 0.00744 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.016240 0.001800 NO RMS Displacement 0.005373 0.001200 NO Predicted change in Energy=-2.872160D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.856032 2.778630 -0.704081 2 1 0 -7.837363 3.046910 -0.349941 3 6 0 -6.269868 1.528300 -0.094949 4 1 0 -6.943516 0.695194 -0.276723 5 1 0 -5.318876 1.294606 -0.558806 6 6 0 -6.067926 1.671934 1.438679 7 1 0 -5.804180 0.707224 1.857693 8 1 0 -7.010618 1.976839 1.886125 9 6 0 -4.996882 2.681178 1.770022 10 1 0 -5.162999 3.674276 1.393289 11 6 0 -3.904654 2.412868 2.453835 12 1 0 -3.702885 1.430843 2.841254 13 1 0 -3.165865 3.164708 2.657075 14 6 0 -6.258673 3.532948 -1.602516 15 1 0 -5.280406 3.297046 -1.979102 16 1 0 -6.722728 4.415441 -2.000198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077219 0.000000 3 C 1.509290 2.197326 0.000000 4 H 2.128613 2.516921 1.086696 0.000000 5 H 2.141560 3.075219 1.083587 1.754514 0.000000 6 C 2.537184 2.867164 1.553520 2.159463 2.166425 7 H 3.458295 3.805472 2.168834 2.419497 2.533773 8 H 2.715866 2.613149 2.162071 2.514961 3.050429 9 C 3.096307 3.563192 2.535298 3.452923 2.729414 10 H 2.840334 3.253408 2.836410 3.851507 3.081850 11 C 4.337838 4.871280 3.587895 4.431820 3.510917 12 H 4.932369 5.467112 3.901306 4.556825 3.767014 13 H 5.006371 5.556880 4.459406 5.382966 4.298212 14 C 1.316442 2.073027 2.508286 3.206179 2.642484 15 H 2.092135 3.042164 2.767224 3.526139 2.455298 16 H 2.092089 2.416327 3.488644 4.106013 3.713223 6 7 8 9 10 6 C 0.000000 7 H 1.084344 0.000000 8 H 1.087126 1.751635 0.000000 9 C 1.508475 2.134458 2.136517 0.000000 10 H 2.197800 3.070860 2.556927 1.075066 0.000000 11 C 2.501853 2.621603 3.187386 1.316264 2.073485 12 H 2.760211 2.430320 3.485897 2.094112 3.043276 13 H 3.483508 3.693095 4.097258 2.091241 2.417718 14 C 3.570521 4.490471 3.893265 3.700222 3.193012 15 H 3.865540 4.658596 4.435826 3.809935 3.395454 16 H 4.447636 5.429358 4.597082 4.494527 3.807602 11 12 13 14 15 11 C 0.000000 12 H 1.074792 0.000000 13 H 1.073490 1.824446 0.000000 14 C 4.821822 5.540577 5.276853 0.000000 15 H 4.724975 5.404361 5.097346 1.074463 0.000000 16 H 5.638284 6.439483 5.992145 1.073449 1.825252 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.696667 -0.135130 -0.287471 2 1 0 1.954782 -0.538468 -1.252404 3 6 0 0.659806 -0.916627 0.482034 4 1 0 1.010467 -1.936510 0.615386 5 1 0 0.515439 -0.483214 1.464619 6 6 0 -0.703069 -0.958504 -0.262440 7 1 0 -1.363067 -1.659322 0.236617 8 1 0 -0.536478 -1.327016 -1.271544 9 6 0 -1.352569 0.401858 -0.317764 10 1 0 -0.773292 1.173367 -0.792085 11 6 0 -2.537195 0.684015 0.181836 12 1 0 -3.141842 -0.060267 0.667247 13 1 0 -2.954029 1.671652 0.125226 14 6 0 2.275914 0.969643 0.133206 15 1 0 2.043983 1.401270 1.089437 16 1 0 3.006717 1.486974 -0.458899 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0045342 1.9304982 1.6598058 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6625951305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\gauche 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000045 -0.000082 -0.000014 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661091 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008282 -0.000074339 -0.000030261 2 1 -0.000014300 0.000008654 0.000034927 3 6 0.000007550 0.000054966 0.000149090 4 1 -0.000000790 -0.000000338 0.000001201 5 1 0.000010321 -0.000003481 -0.000033469 6 6 0.000018812 -0.000002539 -0.000104879 7 1 -0.000023186 -0.000020844 -0.000005376 8 1 -0.000012724 0.000006602 0.000021744 9 6 -0.000046191 0.000024856 -0.000064487 10 1 -0.000014289 0.000003724 -0.000009041 11 6 0.000025707 -0.000016476 0.000061432 12 1 0.000015355 -0.000012562 -0.000000499 13 1 -0.000002056 -0.000005156 -0.000012671 14 6 0.000067953 0.000056366 0.000033048 15 1 0.000002116 0.000007824 -0.000013114 16 1 -0.000025996 -0.000027256 -0.000027647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149090 RMS 0.000038569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119405 RMS 0.000022923 Search for a local minimum. Step number 17 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 13 14 15 16 17 DE= -2.55D-06 DEPred=-2.87D-06 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 4.7793D+00 5.3570D-02 Trust test= 8.87D-01 RLast= 1.79D-02 DXMaxT set to 2.84D+00 ITU= 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00216 0.00310 0.00357 0.01431 0.02015 Eigenvalues --- 0.02838 0.02981 0.03174 0.03772 0.04180 Eigenvalues --- 0.04649 0.05187 0.05371 0.09129 0.09690 Eigenvalues --- 0.12425 0.13139 0.14463 0.15519 0.15919 Eigenvalues --- 0.15989 0.16035 0.16179 0.19774 0.20786 Eigenvalues --- 0.22988 0.23641 0.26742 0.28454 0.30573 Eigenvalues --- 0.36740 0.37178 0.37196 0.37226 0.37233 Eigenvalues --- 0.37245 0.37269 0.37372 0.37500 0.37816 Eigenvalues --- 0.54471 0.70936 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-8.48418322D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85562 0.18176 -0.01819 -0.01919 Iteration 1 RMS(Cart)= 0.00096749 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03565 0.00003 0.00001 0.00006 0.00007 2.03572 R2 2.85214 -0.00003 -0.00015 0.00008 -0.00008 2.85207 R3 2.48771 0.00005 0.00011 -0.00006 0.00004 2.48776 R4 2.05356 0.00000 -0.00001 0.00002 0.00001 2.05357 R5 2.04768 0.00002 0.00004 0.00004 0.00008 2.04776 R6 2.93573 -0.00012 -0.00031 -0.00017 -0.00049 2.93524 R7 2.04911 0.00001 -0.00002 0.00006 0.00004 2.04915 R8 2.05437 0.00002 0.00000 0.00008 0.00008 2.05445 R9 2.85060 -0.00002 -0.00005 -0.00004 -0.00008 2.85052 R10 2.03158 0.00001 -0.00003 0.00006 0.00002 2.03160 R11 2.48738 0.00006 0.00014 -0.00008 0.00007 2.48745 R12 2.03106 0.00001 -0.00001 0.00005 0.00004 2.03110 R13 2.02860 -0.00001 0.00001 -0.00003 -0.00001 2.02859 R14 2.03044 0.00000 0.00000 0.00002 0.00001 2.03045 R15 2.02852 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.01245 -0.00002 -0.00025 0.00010 -0.00015 2.01230 A2 2.08867 0.00000 0.00016 -0.00017 -0.00001 2.08866 A3 2.18205 0.00002 0.00009 0.00007 0.00016 2.18221 A4 1.90376 -0.00001 -0.00003 -0.00006 -0.00009 1.90366 A5 1.92489 -0.00002 -0.00004 0.00003 -0.00002 1.92488 A6 1.95229 0.00002 -0.00004 0.00012 0.00008 1.95237 A7 1.88294 0.00000 -0.00015 0.00001 -0.00014 1.88281 A8 1.89293 -0.00001 0.00005 -0.00009 -0.00003 1.89290 A9 1.90546 0.00002 0.00021 -0.00002 0.00019 1.90565 A10 1.90799 -0.00001 -0.00011 0.00013 0.00002 1.90800 A11 1.89603 0.00002 0.00016 -0.00008 0.00007 1.89610 A12 1.95088 -0.00003 -0.00002 -0.00011 -0.00013 1.95074 A13 1.87695 -0.00001 -0.00011 -0.00003 -0.00014 1.87681 A14 1.91522 0.00003 0.00022 0.00002 0.00023 1.91546 A15 1.91520 0.00000 -0.00013 0.00008 -0.00005 1.91514 A16 2.01679 -0.00001 0.00005 -0.00017 -0.00012 2.01667 A17 2.17353 -0.00002 -0.00016 0.00016 -0.00001 2.17353 A18 2.09274 0.00002 0.00012 0.00001 0.00013 2.09287 A19 2.12856 0.00001 0.00005 0.00004 0.00009 2.12864 A20 2.12547 -0.00001 0.00001 -0.00006 -0.00005 2.12542 A21 2.02916 0.00000 -0.00006 0.00002 -0.00004 2.02912 A22 2.12532 0.00003 0.00005 0.00009 0.00015 2.12547 A23 2.12673 -0.00002 -0.00005 -0.00008 -0.00013 2.12660 A24 2.03113 0.00000 -0.00001 -0.00002 -0.00002 2.03111 D1 1.00434 0.00000 -0.00108 0.00036 -0.00072 1.00362 D2 3.06930 -0.00001 -0.00131 0.00036 -0.00095 3.06834 D3 -1.08967 0.00001 -0.00111 0.00044 -0.00067 -1.09034 D4 -2.14263 0.00000 -0.00110 -0.00021 -0.00131 -2.14394 D5 -0.07768 -0.00002 -0.00133 -0.00022 -0.00154 -0.07922 D6 2.04654 0.00000 -0.00112 -0.00014 -0.00126 2.04528 D7 -3.14153 0.00000 0.00001 -0.00018 -0.00016 3.14150 D8 -0.00228 -0.00004 -0.00038 -0.00099 -0.00138 -0.00365 D9 0.00566 0.00001 0.00003 0.00042 0.00045 0.00612 D10 -3.13827 -0.00004 -0.00037 -0.00039 -0.00076 -3.13903 D11 2.97884 -0.00001 -0.00091 -0.00029 -0.00120 2.97764 D12 0.93537 -0.00001 -0.00081 -0.00028 -0.00108 0.93429 D13 -1.18041 0.00000 -0.00073 -0.00025 -0.00098 -1.18139 D14 0.87850 -0.00001 -0.00088 -0.00023 -0.00111 0.87738 D15 -1.16497 0.00000 -0.00078 -0.00022 -0.00100 -1.16597 D16 3.00243 0.00000 -0.00070 -0.00019 -0.00089 3.00154 D17 -1.16899 -0.00001 -0.00085 -0.00019 -0.00104 -1.17002 D18 3.07073 0.00000 -0.00074 -0.00018 -0.00092 3.06981 D19 0.95495 0.00000 -0.00067 -0.00015 -0.00082 0.95413 D20 1.01695 0.00000 -0.00021 -0.00038 -0.00059 1.01636 D21 -2.10813 0.00000 -0.00047 -0.00017 -0.00064 -2.10877 D22 3.13671 -0.00001 -0.00022 -0.00028 -0.00050 3.13621 D23 0.01163 -0.00001 -0.00048 -0.00006 -0.00054 0.01109 D24 -1.08769 0.00000 -0.00030 -0.00026 -0.00056 -1.08825 D25 2.07042 0.00000 -0.00056 -0.00005 -0.00061 2.06981 D26 -0.01165 0.00001 0.00024 0.00012 0.00036 -0.01129 D27 3.13184 -0.00001 0.00003 -0.00025 -0.00022 3.13162 D28 -3.13606 0.00001 -0.00003 0.00035 0.00031 -3.13574 D29 0.00744 -0.00001 -0.00025 -0.00003 -0.00027 0.00717 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002889 0.001800 NO RMS Displacement 0.000968 0.001200 YES Predicted change in Energy=-1.500992D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.856318 2.778179 -0.704316 2 1 0 -7.838104 3.045639 -0.350697 3 6 0 -6.269669 1.528300 -0.094828 4 1 0 -6.943022 0.694914 -0.276452 5 1 0 -5.318633 1.294756 -0.558768 6 6 0 -6.067916 1.672278 1.438531 7 1 0 -5.804961 0.707504 1.857945 8 1 0 -7.010488 1.977940 1.885817 9 6 0 -4.996385 2.681056 1.769517 10 1 0 -5.161785 3.673926 1.391837 11 6 0 -3.904642 2.412579 2.454106 12 1 0 -3.703487 1.430683 2.842223 13 1 0 -3.165376 3.164071 2.656863 14 6 0 -6.258817 3.533415 -1.601919 15 1 0 -5.280075 3.298575 -1.977951 16 1 0 -6.723794 4.415130 -2.000252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077258 0.000000 3 C 1.509248 2.197220 0.000000 4 H 2.128515 2.516464 1.086704 0.000000 5 H 2.141542 3.075162 1.083629 1.754467 0.000000 6 C 2.537004 2.867233 1.553263 2.159218 2.166369 7 H 3.458068 3.805082 2.168636 2.418883 2.534143 8 H 2.715316 2.612839 2.161931 2.515177 3.050428 9 C 3.096552 3.564211 2.534932 3.452556 2.728842 10 H 2.840363 3.254820 2.835716 3.851040 3.080570 11 C 4.338396 4.872352 3.587807 4.431486 3.510884 12 H 4.932953 5.467896 3.901421 4.556542 3.767481 13 H 5.006944 5.558222 4.459168 5.382535 4.297805 14 C 1.316465 2.073072 2.508371 3.206570 2.642670 15 H 2.092247 3.042276 2.767547 3.526973 2.455780 16 H 2.092038 2.416242 3.488647 4.106039 3.713366 6 7 8 9 10 6 C 0.000000 7 H 1.084363 0.000000 8 H 1.087169 1.751594 0.000000 9 C 1.508430 2.134601 2.136471 0.000000 10 H 2.197691 3.070927 2.556968 1.075077 0.000000 11 C 2.501837 2.621812 3.187184 1.316299 2.073601 12 H 2.760298 2.430634 3.485751 2.094210 3.043418 13 H 3.483463 3.693291 4.097109 2.091238 2.417828 14 C 3.569959 4.490258 3.892148 3.699572 3.191519 15 H 3.864956 4.658675 4.434761 3.808585 3.392691 16 H 4.447318 5.429220 4.596044 4.494676 3.807299 11 12 13 14 15 11 C 0.000000 12 H 1.074811 0.000000 13 H 1.073482 1.824433 0.000000 14 C 4.821799 5.540902 5.276648 0.000000 15 H 4.724397 5.404510 5.096228 1.074470 0.000000 16 H 5.639072 6.440399 5.993013 1.073449 1.825244 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.697009 -0.135554 -0.287026 2 1 0 1.955817 -0.539742 -1.251461 3 6 0 0.659599 -0.916495 0.482220 4 1 0 1.009960 -1.936442 0.615937 5 1 0 0.515131 -0.482891 1.464752 6 6 0 -0.702775 -0.958251 -0.262642 7 1 0 -1.362754 -1.659653 0.235662 8 1 0 -0.535801 -1.326089 -1.271974 9 6 0 -1.352369 0.402042 -0.317359 10 1 0 -0.772674 1.173950 -0.790541 11 6 0 -2.537516 0.683613 0.181428 12 1 0 -3.142446 -0.061048 0.665946 13 1 0 -2.954293 1.671302 0.125468 14 6 0 2.275530 0.969937 0.132838 15 1 0 2.042911 1.402615 1.088434 16 1 0 3.007282 1.486247 -0.458986 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0061466 1.9305745 1.6598149 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6681562644 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\gauche 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000051 -0.000028 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661215 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000373 0.000002248 0.000017633 2 1 -0.000002710 -0.000005399 -0.000004831 3 6 0.000002983 -0.000005175 0.000008860 4 1 -0.000003541 0.000003898 -0.000010476 5 1 -0.000004165 0.000003808 -0.000006872 6 6 -0.000005828 -0.000001031 -0.000002702 7 1 0.000001765 0.000002803 -0.000000374 8 1 0.000004551 0.000000658 0.000005895 9 6 -0.000003923 0.000006007 0.000001142 10 1 -0.000002093 0.000000311 0.000004395 11 6 0.000020068 -0.000010576 -0.000002984 12 1 -0.000007214 0.000003755 0.000005510 13 1 -0.000002783 0.000003393 0.000001940 14 6 0.000000177 -0.000014300 -0.000032051 15 1 0.000000977 0.000003307 0.000005399 16 1 0.000002109 0.000006294 0.000009516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032051 RMS 0.000007830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015516 RMS 0.000005514 Search for a local minimum. Step number 18 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 13 14 15 16 17 18 DE= -1.24D-07 DEPred=-1.50D-07 R= 8.23D-01 Trust test= 8.23D-01 RLast= 4.73D-03 DXMaxT set to 2.84D+00 ITU= 0 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00215 0.00307 0.00365 0.01428 0.02180 Eigenvalues --- 0.02861 0.03112 0.03251 0.03891 0.04260 Eigenvalues --- 0.04656 0.05193 0.05370 0.08989 0.09489 Eigenvalues --- 0.12405 0.13049 0.14540 0.15259 0.15841 Eigenvalues --- 0.15995 0.16015 0.16135 0.19962 0.20873 Eigenvalues --- 0.22641 0.23749 0.27141 0.29053 0.30896 Eigenvalues --- 0.36782 0.37176 0.37194 0.37224 0.37234 Eigenvalues --- 0.37246 0.37293 0.37371 0.37494 0.37826 Eigenvalues --- 0.54468 0.70659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.79810482D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.71661 0.23959 0.05203 -0.00369 -0.00454 Iteration 1 RMS(Cart)= 0.00019403 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03572 0.00000 -0.00002 0.00002 0.00000 2.03572 R2 2.85207 0.00000 -0.00002 0.00000 -0.00002 2.85204 R3 2.48776 0.00001 0.00002 0.00001 0.00002 2.48778 R4 2.05357 0.00000 -0.00001 0.00001 0.00000 2.05358 R5 2.04776 0.00000 -0.00001 0.00001 0.00000 2.04776 R6 2.93524 0.00001 0.00006 -0.00005 0.00001 2.93525 R7 2.04915 0.00000 -0.00002 0.00001 -0.00001 2.04914 R8 2.05445 0.00000 -0.00002 0.00002 0.00000 2.05445 R9 2.85052 0.00001 0.00001 0.00001 0.00002 2.85054 R10 2.03160 0.00000 -0.00002 0.00001 0.00000 2.03160 R11 2.48745 0.00001 0.00002 0.00000 0.00002 2.48747 R12 2.03110 0.00000 -0.00001 0.00001 -0.00001 2.03109 R13 2.02859 0.00000 0.00001 -0.00001 0.00000 2.02859 R14 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.01230 0.00000 -0.00005 0.00005 0.00000 2.01231 A2 2.08866 0.00000 0.00005 -0.00003 0.00002 2.08868 A3 2.18221 0.00000 -0.00001 -0.00001 -0.00002 2.18219 A4 1.90366 -0.00001 0.00001 -0.00008 -0.00007 1.90359 A5 1.92488 -0.00001 0.00000 -0.00006 -0.00007 1.92481 A6 1.95237 0.00001 -0.00001 0.00006 0.00005 1.95242 A7 1.88281 0.00000 -0.00002 0.00000 -0.00002 1.88279 A8 1.89290 0.00000 0.00002 0.00003 0.00005 1.89295 A9 1.90565 0.00000 0.00000 0.00005 0.00005 1.90570 A10 1.90800 0.00000 -0.00004 0.00001 -0.00002 1.90798 A11 1.89610 0.00000 0.00002 0.00003 0.00005 1.89615 A12 1.95074 0.00002 0.00005 0.00000 0.00005 1.95079 A13 1.87681 0.00000 0.00000 -0.00002 -0.00001 1.87680 A14 1.91546 -0.00001 -0.00001 -0.00002 -0.00002 1.91543 A15 1.91514 -0.00001 -0.00002 -0.00001 -0.00004 1.91510 A16 2.01667 0.00000 0.00005 -0.00004 0.00001 2.01668 A17 2.17353 0.00000 -0.00005 0.00003 -0.00002 2.17351 A18 2.09287 0.00000 0.00000 0.00001 0.00001 2.09288 A19 2.12864 0.00000 0.00000 0.00000 -0.00001 2.12864 A20 2.12542 0.00000 0.00002 -0.00003 -0.00001 2.12541 A21 2.02912 0.00000 -0.00002 0.00004 0.00002 2.02914 A22 2.12547 0.00000 -0.00002 0.00003 0.00001 2.12548 A23 2.12660 0.00000 0.00003 -0.00005 -0.00003 2.12658 A24 2.03111 0.00000 0.00000 0.00002 0.00002 2.03113 D1 1.00362 0.00000 -0.00008 0.00017 0.00009 1.00372 D2 3.06834 -0.00001 -0.00009 0.00009 -0.00001 3.06834 D3 -1.09034 0.00000 -0.00010 0.00015 0.00005 -1.09029 D4 -2.14394 0.00001 0.00010 0.00020 0.00030 -2.14364 D5 -0.07922 0.00000 0.00008 0.00012 0.00020 -0.07902 D6 2.04528 0.00000 0.00007 0.00018 0.00026 2.04554 D7 3.14150 0.00000 0.00004 -0.00009 -0.00005 3.14145 D8 -0.00365 0.00001 0.00028 0.00003 0.00031 -0.00334 D9 0.00612 -0.00001 -0.00014 -0.00012 -0.00027 0.00585 D10 -3.13903 0.00001 0.00009 0.00000 0.00009 -3.13894 D11 2.97764 0.00000 0.00010 -0.00004 0.00005 2.97769 D12 0.93429 0.00000 0.00011 -0.00005 0.00006 0.93435 D13 -1.18139 0.00000 0.00009 -0.00006 0.00004 -1.18135 D14 0.87738 0.00000 0.00008 0.00000 0.00008 0.87746 D15 -1.16597 0.00000 0.00009 -0.00001 0.00008 -1.16589 D16 3.00154 0.00000 0.00008 -0.00001 0.00006 3.00160 D17 -1.17002 0.00000 0.00008 -0.00005 0.00004 -1.16999 D18 3.06981 0.00000 0.00009 -0.00005 0.00004 3.06985 D19 0.95413 0.00000 0.00008 -0.00006 0.00002 0.95415 D20 1.01636 0.00000 0.00011 -0.00022 -0.00012 1.01625 D21 -2.10877 0.00000 0.00005 -0.00028 -0.00023 -2.10900 D22 3.13621 0.00000 0.00009 -0.00022 -0.00013 3.13609 D23 0.01109 0.00000 0.00003 -0.00028 -0.00025 0.01084 D24 -1.08825 0.00000 0.00007 -0.00025 -0.00018 -1.08844 D25 2.06981 -0.00001 0.00002 -0.00032 -0.00030 2.06951 D26 -0.01129 -0.00001 -0.00003 -0.00008 -0.00011 -0.01139 D27 3.13162 0.00000 0.00007 0.00005 0.00013 3.13175 D28 -3.13574 -0.00001 -0.00009 -0.00014 -0.00023 -3.13597 D29 0.00717 0.00000 0.00002 -0.00001 0.00001 0.00717 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000643 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-1.121615D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0773 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5092 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3165 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0867 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5533 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0872 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5084 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0751 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3163 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0748 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0735 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2965 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.6714 -DE/DX = 0.0 ! ! A3 A(3,1,14) 125.0312 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.0719 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.2873 -DE/DX = 0.0 ! ! A6 A(1,3,6) 111.8628 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.877 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.4551 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.1857 -DE/DX = 0.0 ! ! A10 A(3,6,7) 109.3206 -DE/DX = 0.0 ! ! A11 A(3,6,8) 108.6386 -DE/DX = 0.0 ! ! A12 A(3,6,9) 111.7693 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.5333 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.7475 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.7296 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.5468 -DE/DX = 0.0 ! ! A17 A(6,9,11) 124.5338 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.9127 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.9624 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.7778 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2598 -DE/DX = 0.0 ! ! A22 A(1,14,15) 121.7803 -DE/DX = 0.0 ! ! A23 A(1,14,16) 121.8454 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.374 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 57.5032 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 175.8032 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -62.472 -DE/DX = 0.0 ! ! D4 D(14,1,3,4) -122.8389 -DE/DX = 0.0 ! ! D5 D(14,1,3,5) -4.5389 -DE/DX = 0.0 ! ! D6 D(14,1,3,6) 117.1859 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) 179.9944 -DE/DX = 0.0 ! ! D8 D(2,1,14,16) -0.2092 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) 0.3504 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) -179.8532 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) 170.6062 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 53.5309 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) -67.6888 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 50.2703 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) -66.805 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) 171.9753 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) -67.0375 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) 175.8872 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) 54.6675 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) 58.2332 -DE/DX = 0.0 ! ! D21 D(3,6,9,11) -120.8234 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) 179.6919 -DE/DX = 0.0 ! ! D23 D(7,6,9,11) 0.6353 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) -62.3523 -DE/DX = 0.0 ! ! D25 D(8,6,9,11) 118.5911 -DE/DX = 0.0 ! ! D26 D(6,9,11,12) -0.6468 -DE/DX = 0.0 ! ! D27 D(6,9,11,13) 179.4286 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -179.6647 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 0.4106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.856318 2.778179 -0.704316 2 1 0 -7.838104 3.045639 -0.350697 3 6 0 -6.269669 1.528300 -0.094828 4 1 0 -6.943022 0.694914 -0.276452 5 1 0 -5.318633 1.294756 -0.558768 6 6 0 -6.067916 1.672278 1.438531 7 1 0 -5.804961 0.707504 1.857945 8 1 0 -7.010488 1.977940 1.885817 9 6 0 -4.996385 2.681056 1.769517 10 1 0 -5.161785 3.673926 1.391837 11 6 0 -3.904642 2.412579 2.454106 12 1 0 -3.703487 1.430683 2.842223 13 1 0 -3.165376 3.164071 2.656863 14 6 0 -6.258817 3.533415 -1.601919 15 1 0 -5.280075 3.298575 -1.977951 16 1 0 -6.723794 4.415130 -2.000252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077258 0.000000 3 C 1.509248 2.197220 0.000000 4 H 2.128515 2.516464 1.086704 0.000000 5 H 2.141542 3.075162 1.083629 1.754467 0.000000 6 C 2.537004 2.867233 1.553263 2.159218 2.166369 7 H 3.458068 3.805082 2.168636 2.418883 2.534143 8 H 2.715316 2.612839 2.161931 2.515177 3.050428 9 C 3.096552 3.564211 2.534932 3.452556 2.728842 10 H 2.840363 3.254820 2.835716 3.851040 3.080570 11 C 4.338396 4.872352 3.587807 4.431486 3.510884 12 H 4.932953 5.467896 3.901421 4.556542 3.767481 13 H 5.006944 5.558222 4.459168 5.382535 4.297805 14 C 1.316465 2.073072 2.508371 3.206570 2.642670 15 H 2.092247 3.042276 2.767547 3.526973 2.455780 16 H 2.092038 2.416242 3.488647 4.106039 3.713366 6 7 8 9 10 6 C 0.000000 7 H 1.084363 0.000000 8 H 1.087169 1.751594 0.000000 9 C 1.508430 2.134601 2.136471 0.000000 10 H 2.197691 3.070927 2.556968 1.075077 0.000000 11 C 2.501837 2.621812 3.187184 1.316299 2.073601 12 H 2.760298 2.430634 3.485751 2.094210 3.043418 13 H 3.483463 3.693291 4.097109 2.091238 2.417828 14 C 3.569959 4.490258 3.892148 3.699572 3.191519 15 H 3.864956 4.658675 4.434761 3.808585 3.392691 16 H 4.447318 5.429220 4.596044 4.494676 3.807299 11 12 13 14 15 11 C 0.000000 12 H 1.074811 0.000000 13 H 1.073482 1.824433 0.000000 14 C 4.821799 5.540902 5.276648 0.000000 15 H 4.724397 5.404510 5.096228 1.074470 0.000000 16 H 5.639072 6.440399 5.993013 1.073449 1.825244 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.697009 -0.135554 -0.287026 2 1 0 1.955817 -0.539742 -1.251461 3 6 0 0.659599 -0.916495 0.482220 4 1 0 1.009960 -1.936442 0.615937 5 1 0 0.515131 -0.482891 1.464752 6 6 0 -0.702775 -0.958251 -0.262642 7 1 0 -1.362754 -1.659653 0.235662 8 1 0 -0.535801 -1.326089 -1.271974 9 6 0 -1.352369 0.402042 -0.317359 10 1 0 -0.772674 1.173950 -0.790541 11 6 0 -2.537516 0.683613 0.181428 12 1 0 -3.142446 -0.061048 0.665946 13 1 0 -2.954293 1.671302 0.125468 14 6 0 2.275530 0.969937 0.132838 15 1 0 2.042911 1.402615 1.088434 16 1 0 3.007282 1.486247 -0.458986 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0061466 1.9305745 1.6598149 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63720 -0.60047 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52246 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33292 0.35809 0.36382 0.37590 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43550 0.50525 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86676 0.87429 0.94276 Alpha virt. eigenvalues -- 0.95008 0.96970 1.01303 1.02702 1.04080 Alpha virt. eigenvalues -- 1.08680 1.10363 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29575 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34970 1.38376 1.40007 1.40321 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53740 1.59662 1.63881 1.66024 Alpha virt. eigenvalues -- 1.73924 1.77061 2.01318 2.08162 2.33011 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288887 0.397757 0.270174 -0.048681 -0.048845 -0.091493 2 H 0.397757 0.460407 -0.040630 -0.000655 0.002209 0.000038 3 C 0.270174 -0.040630 5.455963 0.386852 0.388728 0.248855 4 H -0.048681 -0.000655 0.386852 0.503819 -0.021918 -0.044842 5 H -0.048845 0.002209 0.388728 -0.021918 0.489413 -0.041349 6 C -0.091493 0.000038 0.248855 -0.044842 -0.041349 5.462654 7 H 0.003525 -0.000037 -0.037507 -0.002192 -0.000744 0.393967 8 H -0.001455 0.001979 -0.048722 -0.000457 0.003158 0.383747 9 C -0.000171 0.000154 -0.090490 0.004086 -0.000314 0.265658 10 H 0.004260 0.000078 -0.001725 0.000020 0.000339 -0.039531 11 C 0.000198 0.000000 0.000538 -0.000026 0.000864 -0.080365 12 H -0.000001 0.000000 0.000013 -0.000001 0.000046 -0.001840 13 H 0.000001 0.000000 -0.000070 0.000001 -0.000011 0.002671 14 C 0.541972 -0.041060 -0.078899 0.001061 0.001849 0.000614 15 H -0.054379 0.002299 -0.001786 0.000055 0.002247 0.000001 16 H -0.051577 -0.002096 0.002579 -0.000063 0.000054 -0.000071 7 8 9 10 11 12 1 C 0.003525 -0.001455 -0.000171 0.004260 0.000198 -0.000001 2 H -0.000037 0.001979 0.000154 0.000078 0.000000 0.000000 3 C -0.037507 -0.048722 -0.090490 -0.001725 0.000538 0.000013 4 H -0.002192 -0.000457 0.004086 0.000020 -0.000026 -0.000001 5 H -0.000744 0.003158 -0.000314 0.000339 0.000864 0.000046 6 C 0.393967 0.383747 0.265658 -0.039531 -0.080365 -0.001840 7 H 0.491664 -0.023283 -0.050604 0.002173 0.001973 0.002396 8 H -0.023283 0.514260 -0.048365 -0.000049 0.000666 0.000083 9 C -0.050604 -0.048365 5.290727 0.394986 0.544566 -0.054819 10 H 0.002173 -0.000049 0.394986 0.441870 -0.038969 0.002189 11 C 0.001973 0.000666 0.544566 -0.038969 5.195730 0.399797 12 H 0.002396 0.000083 -0.054819 0.002189 0.399797 0.472551 13 H 0.000058 -0.000066 -0.051773 -0.001941 0.396779 -0.021974 14 C -0.000048 0.000181 0.000109 0.001675 0.000054 0.000000 15 H 0.000000 0.000006 0.000067 0.000050 0.000004 0.000000 16 H 0.000001 0.000000 0.000002 0.000035 0.000000 0.000000 13 14 15 16 1 C 0.000001 0.541972 -0.054379 -0.051577 2 H 0.000000 -0.041060 0.002299 -0.002096 3 C -0.000070 -0.078899 -0.001786 0.002579 4 H 0.000001 0.001061 0.000055 -0.000063 5 H -0.000011 0.001849 0.002247 0.000054 6 C 0.002671 0.000614 0.000001 -0.000071 7 H 0.000058 -0.000048 0.000000 0.000001 8 H -0.000066 0.000181 0.000006 0.000000 9 C -0.051773 0.000109 0.000067 0.000002 10 H -0.001941 0.001675 0.000050 0.000035 11 C 0.396779 0.000054 0.000004 0.000000 12 H -0.021974 0.000000 0.000000 0.000000 13 H 0.467846 0.000000 0.000000 0.000000 14 C 0.000000 5.195651 0.399407 0.395995 15 H 0.000000 0.399407 0.464956 -0.021370 16 H 0.000000 0.395995 -0.021370 0.466342 Mulliken charges: 1 1 C -0.210173 2 H 0.219558 3 C -0.453870 4 H 0.222941 5 H 0.224276 6 C -0.458713 7 H 0.218661 8 H 0.218318 9 C -0.203821 10 H 0.234541 11 C -0.421810 12 H 0.201561 13 H 0.208478 14 C -0.418561 15 H 0.208445 16 H 0.210168 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009385 3 C -0.006654 6 C -0.021734 9 C 0.030720 11 C -0.011771 14 C 0.000053 Electronic spatial extent (au): = 771.9551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1589 Y= -0.2968 Z= -0.0514 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0502 YY= -37.4372 ZZ= -39.2186 XY= 0.8894 XZ= -2.1028 YZ= 0.1635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1482 YY= 1.4648 ZZ= -0.3166 XY= 0.8894 XZ= -2.1028 YZ= 0.1635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7428 YYY= 0.4736 ZZZ= -0.0846 XYY= -0.1296 XXY= 4.9254 XXZ= 1.0539 XZZ= 4.0029 YZZ= -0.8150 YYZ= 0.1332 XYZ= 1.8091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.6919 YYYY= -212.9295 ZZZZ= -90.0149 XXXY= 11.2140 XXXZ= -30.2998 YYYX= -2.8051 YYYZ= -1.4215 ZZZX= -2.5829 ZZZY= 2.9697 XXYY= -148.5095 XXZZ= -145.8460 YYZZ= -50.9667 XXYZ= -1.2981 YYXZ= 0.0205 ZZXY= 3.3511 N-N= 2.176681562644D+02 E-N=-9.735531695914D+02 KE= 2.312811046319D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RHF|3-21G|C6H10|XZ7013|07-Dec-2015 |0||# opt hf/3-21g geom=connectivity||gauche 321G||0,1|C,-6.8563181263 ,2.7781786848,-0.7043161549|H,-7.8381041778,3.0456385838,-0.3506974739 |C,-6.2696686028,1.5283001772,-0.0948280208|H,-6.9430220832,0.69491377 49,-0.276452162|H,-5.318632519,1.29475612,-0.5587679873|C,-6.067915881 1,1.6722783968,1.4385312649|H,-5.8049606915,0.7075035157,1.8579451216| H,-7.0104879078,1.9779400608,1.8858173341|C,-4.9963846784,2.6810556622 ,1.7695167383|H,-5.1617852057,3.6739256916,1.3918369553|C,-3.904641867 ,2.4125787374,2.4541055343|H,-3.7034867411,1.4306826655,2.8422228509|H ,-3.1653761975,3.1640705752,2.6568627118|C,-6.2588168423,3.5334153067, -1.6019188052|H,-5.2800751085,3.2985748483,-1.977950711|H,-6.723794060 1,4.4151297391,-2.000252056||Version=EM64W-G09RevD.01|State=1-A|HF=-23 1.6926612|RMSD=6.039e-009|RMSF=7.830e-006|Dipole=-0.1114856,-0.0712811 ,-0.0211905|Quadrupole=0.7630064,0.9992903,-1.7622967,-0.1595306,-0.28 04945,-1.1974131|PG=C01 [X(C6H10)]||@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 12:35:58 2015.