Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5136. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.1\gauche3_HF_3-21g.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- gauche3_HF_3-21g ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.69958 -0.92376 -0.92481 H -5.33844 -1.92617 -0.82652 H -6.10685 -0.59077 -1.85655 C -5.64116 -0.07592 0.13081 H -5.2339 -0.40892 1.06255 C -6.16094 1.36679 -0.01065 H -6.93842 1.53751 0.70438 H -6.54647 1.51179 -0.9982 C -5.00684 2.35512 0.2401 H -5.36798 3.35752 0.14182 H -4.62131 2.21012 1.22765 C -3.88785 2.10941 -0.78901 H -3.73284 1.12827 -1.1868 C -3.09946 3.13584 -1.19081 H -3.25446 4.11698 -0.79302 H -2.32197 2.96512 -1.90585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9999 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -0.0001 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 121.15 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 1.15 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -118.85 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -58.85 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -178.85 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 61.15 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9998 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0002 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 -5.699584 -0.923765 -0.924808 2 1 0 -5.338444 -1.926170 -0.826524 3 1 0 -6.106851 -0.590772 -1.856554 4 6 0 -5.641165 -0.075924 0.130806 5 1 0 -5.233900 -0.408917 1.062552 6 6 0 -6.160937 1.366791 -0.010650 7 1 0 -6.938420 1.537510 0.704384 8 1 0 -6.546465 1.511785 -0.998195 9 6 0 -5.006841 2.355115 0.240104 10 1 0 -5.367981 3.357521 0.141820 11 1 0 -4.621312 2.210121 1.227649 12 6 0 -3.887846 2.109408 -0.789011 13 1 0 -3.732837 1.128268 -1.186802 14 6 0 -3.099455 3.135839 -1.190813 15 1 0 -3.254464 4.116979 -0.793023 16 1 0 -2.321970 2.965120 -1.905846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.201071 4.111044 3.432127 2.148263 2.611944 8 H 2.579631 3.648058 2.313177 2.148263 3.107829 9 C 3.547952 4.424597 3.779451 2.514809 2.892724 10 H 4.424598 5.371774 4.486474 3.444314 3.879663 11 H 3.951832 4.673629 4.423136 2.732978 2.694788 12 C 3.535671 4.288535 3.654395 2.948875 3.403249 13 H 2.854395 3.469491 3.006594 2.613022 3.110582 14 C 4.828231 5.547046 4.834798 4.303765 4.711561 15 H 5.604023 6.392476 5.606258 4.912254 5.276842 16 H 5.243485 5.847116 5.193469 4.940947 5.354890 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 2.708485 3.744306 2.845902 2.272510 3.067328 14 C 3.727598 4.569911 3.815302 2.509019 2.640315 15 H 4.077159 4.739981 4.203142 2.691159 2.432624 16 H 4.569911 5.492084 4.558769 3.490808 3.691219 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959266 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.235278 -0.978664 -0.165227 2 1 0 -2.861888 -1.628090 0.409671 3 1 0 -2.088697 -1.162655 -1.209047 4 6 0 -1.627302 0.076894 0.428684 5 1 0 -1.773885 0.260886 1.472505 6 6 0 -0.725452 1.011581 -0.398737 7 1 0 -1.105059 2.010677 -0.347703 8 1 0 -0.714053 0.685995 -1.417935 9 6 0 0.706341 0.976915 0.167271 10 1 0 1.332951 1.626340 -0.407626 11 1 0 0.694942 1.302500 1.186469 12 6 0 1.252691 -0.461038 0.093819 13 1 0 0.582602 -1.292222 0.164626 14 6 0 2.582174 -0.673705 -0.060498 15 1 0 3.252263 0.157479 -0.131307 16 1 0 2.961781 -1.672802 -0.111531 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8878294 1.9809059 1.6656359 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 217.4757848639 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 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722985. 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) = -231.682239900 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.18038 -11.17064 -11.16688 -11.16513 -11.16292 Alpha occ. eigenvalues -- -11.15472 -1.09607 -1.03678 -0.97194 -0.85679 Alpha occ. eigenvalues -- -0.76874 -0.75367 -0.64781 -0.63035 -0.60648 Alpha occ. eigenvalues -- -0.59319 -0.54936 -0.52629 -0.50284 -0.47764 Alpha occ. eigenvalues -- -0.46555 -0.35851 -0.34558 Alpha virt. eigenvalues -- 0.16857 0.19424 0.29288 0.29790 0.30706 Alpha virt. eigenvalues -- 0.31425 0.33115 0.35809 0.36966 0.37388 Alpha virt. eigenvalues -- 0.38968 0.39313 0.44150 0.48579 0.51244 Alpha virt. eigenvalues -- 0.56807 0.57946 0.87423 0.89391 0.94509 Alpha virt. eigenvalues -- 0.96399 0.98715 1.01207 1.02112 1.03162 Alpha virt. eigenvalues -- 1.06779 1.09905 1.10200 1.10591 1.14899 Alpha virt. eigenvalues -- 1.18261 1.20301 1.30207 1.31865 1.35443 Alpha virt. eigenvalues -- 1.36530 1.38277 1.39574 1.41174 1.44346 Alpha virt. eigenvalues -- 1.45194 1.46993 1.61546 1.66259 1.67606 Alpha virt. eigenvalues -- 1.74132 1.79813 2.02968 2.08982 2.26547 Alpha virt. eigenvalues -- 2.50864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218263 0.393538 0.399405 0.530215 -0.038550 -0.085126 2 H 0.393538 0.463930 -0.018585 -0.051698 -0.001204 0.002676 3 H 0.399405 -0.018585 0.459201 -0.053512 0.001953 -0.001861 4 C 0.530215 -0.051698 -0.053512 5.307731 0.396847 0.283403 5 H -0.038550 -0.001204 0.001953 0.396847 0.443510 -0.031373 6 C -0.085126 0.002676 -0.001861 0.283403 -0.031373 5.442092 7 H 0.001196 -0.000061 0.000078 -0.045139 -0.000200 0.388413 8 H 0.001270 0.000096 0.002186 -0.047449 0.001700 0.392009 9 C 0.001183 -0.000084 0.000040 -0.095912 0.000076 0.241003 10 H -0.000070 0.000001 -0.000001 0.003874 -0.000024 -0.038578 11 H 0.000111 0.000002 0.000003 -0.001717 0.001409 -0.046270 12 C -0.001535 0.000004 0.000088 -0.008474 0.000143 -0.088956 13 H 0.003355 0.000108 0.000104 0.005703 0.000181 -0.003971 14 C 0.000078 0.000000 0.000002 0.000253 -0.000008 0.002592 15 H -0.000001 0.000000 0.000000 -0.000004 0.000000 0.000001 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 7 8 9 10 11 12 1 C 0.001196 0.001270 0.001183 -0.000070 0.000111 -0.001535 2 H -0.000061 0.000096 -0.000084 0.000001 0.000002 0.000004 3 H 0.000078 0.002186 0.000040 -0.000001 0.000003 0.000088 4 C -0.045139 -0.047449 -0.095912 0.003874 -0.001717 -0.008474 5 H -0.000200 0.001700 0.000076 -0.000024 0.001409 0.000143 6 C 0.388413 0.392009 0.241003 -0.038578 -0.046270 -0.088956 7 H 0.494792 -0.021280 -0.045143 -0.001543 -0.001220 0.004167 8 H -0.021280 0.484746 -0.043536 -0.001344 0.003239 -0.000079 9 C -0.045143 -0.043536 5.463037 0.393081 0.383675 0.273595 10 H -0.001543 -0.001344 0.393081 0.482088 -0.022011 -0.045453 11 H -0.001220 0.003239 0.383675 -0.022011 0.502858 -0.047564 12 C 0.004167 -0.000079 0.273595 -0.045453 -0.047564 5.318912 13 H 0.000099 0.000609 -0.032068 0.001650 0.001144 0.391414 14 C -0.000044 0.000193 -0.085358 -0.000104 -0.001218 0.535037 15 H 0.000000 0.000009 -0.001385 0.001631 0.000285 -0.054523 16 H 0.000000 -0.000004 0.002633 0.000056 -0.000062 -0.051380 13 14 15 16 1 C 0.003355 0.000078 -0.000001 0.000000 2 H 0.000108 0.000000 0.000000 0.000000 3 H 0.000104 0.000002 0.000000 0.000000 4 C 0.005703 0.000253 -0.000004 0.000000 5 H 0.000181 -0.000008 0.000000 0.000000 6 C -0.003971 0.002592 0.000001 -0.000074 7 H 0.000099 -0.000044 0.000000 0.000000 8 H 0.000609 0.000193 0.000009 -0.000004 9 C -0.032068 -0.085358 -0.001385 0.002633 10 H 0.001650 -0.000104 0.001631 0.000056 11 H 0.001144 -0.001218 0.000285 -0.000062 12 C 0.391414 0.535037 -0.054523 -0.051380 13 H 0.421929 -0.036458 0.001834 -0.001069 14 C -0.036458 5.218489 0.400170 0.394733 15 H 0.001834 0.400170 0.467905 -0.019233 16 H -0.001069 0.394733 -0.019233 0.466439 Mulliken charges: 1 1 C -0.423335 2 H 0.211279 3 H 0.210899 4 C -0.224121 5 H 0.225540 6 C -0.455979 7 H 0.225885 8 H 0.227635 9 C -0.454835 10 H 0.226745 11 H 0.227336 12 C -0.225396 13 H 0.245436 14 C -0.428358 15 H 0.203311 16 H 0.207958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001158 4 C 0.001419 6 C -0.002460 9 C -0.000753 12 C 0.020041 14 C -0.017090 Electronic spatial extent (au): = 765.1331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2250 Y= 0.3749 Z= 0.0718 Tot= 0.4431 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3290 YY= -37.3704 ZZ= -39.2681 XY= 1.5274 XZ= -1.0774 YZ= 0.4503 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3399 YY= 1.6188 ZZ= -0.2789 XY= 1.5274 XZ= -1.0774 YZ= 0.4503 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.5767 YYY= -0.3577 ZZZ= 0.4105 XYY= 0.5004 XXY= -3.5261 XXZ= 0.8661 XZZ= -6.5763 YZZ= 1.4862 YYZ= -0.4206 XYZ= -0.4544 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -758.6964 YYYY= -220.5762 ZZZZ= -79.9108 XXXY= 15.6136 XXXZ= -13.4404 YYYX= -2.8045 YYYZ= -0.7609 ZZZX= -1.0611 ZZZY= 3.0372 XXYY= -148.4739 XXZZ= -144.2555 YYZZ= -52.5255 XXYZ= -0.7632 YYXZ= -1.9018 ZZXY= 5.0697 N-N= 2.174757848639D+02 E-N=-9.730706684883D+02 KE= 2.311311596219D+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 0.005431729 0.027045812 0.045647840 2 1 -0.000384734 -0.003032098 -0.004909210 3 1 -0.000254085 -0.003769411 -0.003360062 4 6 -0.018861211 -0.016329940 -0.051562858 5 1 0.000520999 0.003140330 0.004418904 6 6 0.019097995 -0.018479357 0.014410609 7 1 -0.009695961 0.002030339 0.006259796 8 1 -0.004712465 0.000248542 -0.007643123 9 6 0.008104896 -0.018362422 -0.023055515 10 1 -0.000614743 0.009870808 0.001079435 11 1 0.003177410 -0.000595400 0.010830804 12 6 0.022675040 0.055923775 -0.003441752 13 1 -0.002540948 -0.001893127 0.003050258 14 6 -0.028405885 -0.044552093 0.011578881 15 1 0.003373541 0.004116016 -0.002345063 16 1 0.003088420 0.004638223 -0.000958944 ------------------------------------------------------------------- Cartesian Forces: Max 0.055923775 RMS 0.017778745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042332719 RMS 0.009372641 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=-1.69964723D-02 EMin= 2.36824076D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11503605 RMS(Int)= 0.00270541 Iteration 2 RMS(Cart)= 0.00536831 RMS(Int)= 0.00029673 Iteration 3 RMS(Cart)= 0.00001222 RMS(Int)= 0.00029663 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00226 0.00000 0.00580 0.00580 2.02781 R2 2.02201 0.00185 0.00000 0.00475 0.00475 2.02676 R3 2.56096 -0.04199 0.00000 -0.07548 -0.07548 2.48548 R4 2.02201 0.00307 0.00000 0.00788 0.00788 2.02989 R5 2.91018 -0.01208 0.00000 -0.03997 -0.03997 2.87021 R6 2.02201 0.01155 0.00000 0.02967 0.02967 2.05168 R7 2.02201 0.00879 0.00000 0.02257 0.02257 2.04458 R8 2.91018 0.01198 0.00000 0.03963 0.03963 2.94981 R9 2.02201 0.00936 0.00000 0.02403 0.02403 2.04604 R10 2.02201 0.01122 0.00000 0.02883 0.02883 2.05083 R11 2.91018 -0.00949 0.00000 -0.03141 -0.03141 2.87877 R12 2.02201 0.00023 0.00000 0.00060 0.00060 2.02261 R13 2.56096 -0.04233 0.00000 -0.07610 -0.07610 2.48486 R14 2.02201 0.00241 0.00000 0.00620 0.00620 2.02821 R15 2.02201 0.00214 0.00000 0.00551 0.00551 2.02752 A1 2.09440 -0.00675 0.00000 -0.03812 -0.03812 2.05627 A2 2.09440 0.00401 0.00000 0.02266 0.02266 2.11705 A3 2.09440 0.00274 0.00000 0.01546 0.01546 2.10985 A4 2.09440 -0.00352 0.00000 -0.00836 -0.00836 2.08604 A5 2.09440 0.01614 0.00000 0.06809 0.06809 2.16249 A6 2.09440 -0.01262 0.00000 -0.05973 -0.05974 2.03466 A7 1.91063 -0.00478 0.00000 -0.02538 -0.02531 1.88532 A8 1.91063 -0.00382 0.00000 -0.00667 -0.00774 1.90290 A9 1.91063 0.01358 0.00000 0.06444 0.06410 1.97474 A10 1.91063 0.00071 0.00000 -0.02054 -0.02085 1.88978 A11 1.91063 -0.00358 0.00000 -0.01624 -0.01589 1.89474 A12 1.91063 -0.00212 0.00000 0.00439 0.00377 1.91440 A13 1.91063 -0.00270 0.00000 -0.00695 -0.00650 1.90413 A14 1.91063 -0.00457 0.00000 -0.01054 -0.01149 1.89914 A15 1.91063 0.01658 0.00000 0.07859 0.07816 1.98879 A16 1.91063 0.00094 0.00000 -0.02441 -0.02487 1.88576 A17 1.91063 -0.00698 0.00000 -0.03712 -0.03735 1.87328 A18 1.91063 -0.00328 0.00000 0.00042 -0.00049 1.91014 A19 2.09440 -0.01112 0.00000 -0.05310 -0.05311 2.04129 A20 2.09440 0.01360 0.00000 0.05740 0.05740 2.15179 A21 2.09440 -0.00248 0.00000 -0.00430 -0.00431 2.09009 A22 2.09440 0.00359 0.00000 0.02029 0.02029 2.11469 A23 2.09440 0.00348 0.00000 0.01968 0.01968 2.11407 A24 2.09440 -0.00707 0.00000 -0.03997 -0.03997 2.05442 D1 0.00000 -0.00020 0.00000 -0.00500 -0.00502 -0.00502 D2 3.14159 -0.00010 0.00000 -0.00178 -0.00176 3.13984 D3 3.14159 -0.00038 0.00000 -0.00924 -0.00927 3.13232 D4 0.00000 -0.00029 0.00000 -0.00603 -0.00600 -0.00600 D5 2.11447 -0.00216 0.00000 -0.03411 -0.03383 2.08064 D6 0.02007 0.00223 0.00000 0.01067 0.01060 0.03068 D7 -2.07432 -0.00115 0.00000 -0.03009 -0.03026 -2.10458 D8 -1.02713 -0.00207 0.00000 -0.03090 -0.03065 -1.05777 D9 -3.12152 0.00232 0.00000 0.01388 0.01378 -3.10774 D10 1.06727 -0.00106 0.00000 -0.02687 -0.02708 1.04019 D11 3.14159 0.00261 0.00000 0.06786 0.06819 -3.07340 D12 -1.04720 -0.00069 0.00000 0.02726 0.02743 -1.01977 D13 1.04720 0.00265 0.00000 0.06945 0.06964 1.11684 D14 -1.04720 0.00288 0.00000 0.06629 0.06638 -0.98082 D15 1.04720 -0.00042 0.00000 0.02569 0.02562 1.07281 D16 3.14159 0.00292 0.00000 0.06788 0.06783 -3.07376 D17 1.04720 0.00027 0.00000 0.03388 0.03376 1.08096 D18 3.14159 -0.00303 0.00000 -0.00672 -0.00700 3.13459 D19 -1.04720 0.00031 0.00000 0.03547 0.03521 -1.01199 D20 -0.52360 -0.00075 0.00000 -0.04407 -0.04462 -0.56822 D21 2.61799 -0.00059 0.00000 -0.03867 -0.03927 2.57872 D22 -2.61799 -0.00333 0.00000 -0.06095 -0.06046 -2.67846 D23 0.52360 -0.00317 0.00000 -0.05555 -0.05512 0.46848 D24 1.57080 0.00180 0.00000 -0.00860 -0.00845 1.56235 D25 -1.57080 0.00196 0.00000 -0.00319 -0.00310 -1.57390 D26 0.00000 -0.00044 0.00000 -0.01089 -0.01093 -0.01093 D27 3.14159 -0.00037 0.00000 -0.00936 -0.00940 3.13219 D28 3.14159 -0.00028 0.00000 -0.00548 -0.00544 3.13615 D29 0.00000 -0.00021 0.00000 -0.00396 -0.00391 -0.00392 Item Value Threshold Converged? Maximum Force 0.042333 0.000450 NO RMS Force 0.009373 0.000300 NO Maximum Displacement 0.304260 0.001800 NO RMS Displacement 0.112193 0.001200 NO Predicted change in Energy=-9.257966D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.805323 -1.014932 -0.872322 2 1 0 -5.499451 -2.033279 -0.727772 3 1 0 -6.199024 -0.742032 -1.831911 4 6 0 -5.706922 -0.128213 0.094090 5 1 0 -5.317331 -0.427465 1.049346 6 6 0 -6.119376 1.326832 -0.046011 7 1 0 -6.904967 1.524360 0.676886 8 1 0 -6.522840 1.485226 -1.037337 9 6 0 -4.946359 2.324416 0.209908 10 1 0 -5.325841 3.337310 0.161798 11 1 0 -4.557374 2.158252 1.209336 12 6 0 -3.811325 2.216578 -0.800412 13 1 0 -3.613309 1.246062 -1.205960 14 6 0 -3.081436 3.243022 -1.178192 15 1 0 -3.263463 4.226880 -0.789834 16 1 0 -2.284134 3.125889 -1.886526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073072 0.000000 3 H 1.072514 1.837347 0.000000 4 C 1.315259 2.085133 2.080486 0.000000 5 H 2.067864 2.402073 3.029518 1.074172 0.000000 6 C 2.503054 3.484171 2.734225 1.518849 2.218251 7 H 3.171319 4.074964 3.453832 2.122725 2.543410 8 H 2.606310 3.677368 2.386816 2.132847 3.076667 9 C 3.613901 4.491621 3.891182 2.570458 2.900883 10 H 4.499035 5.446531 4.623674 3.487070 3.867989 11 H 3.994969 4.712625 4.511746 2.791622 2.699827 12 C 3.797875 4.573438 3.939350 3.145070 3.560986 13 H 3.166755 3.813171 3.321183 2.821698 3.284933 14 C 5.063921 5.821429 5.101702 4.458375 4.840829 15 H 5.826187 6.647788 5.864600 5.071356 5.409610 16 H 5.529356 6.188537 5.503650 5.121279 5.517785 6 7 8 9 10 6 C 0.000000 7 H 1.085703 0.000000 8 H 1.081943 1.756734 0.000000 9 C 1.560973 2.166635 2.178337 0.000000 10 H 2.171383 2.458810 2.510169 1.082717 0.000000 11 H 2.169563 2.489281 3.059993 1.085254 1.754439 12 C 2.586092 3.497457 2.818390 1.523378 2.115573 13 H 2.762676 3.802312 2.924210 2.223635 3.029331 14 C 3.765992 4.584159 3.866905 2.499720 2.615687 15 H 4.137607 4.766072 4.266317 2.729651 2.439333 16 H 4.618786 5.521602 4.623800 3.482074 3.673189 11 12 13 14 15 11 H 0.000000 12 C 2.144547 0.000000 13 H 2.749001 1.070318 0.000000 14 C 3.009221 1.314931 2.066763 0.000000 15 H 3.154380 2.083646 3.029988 1.073281 0.000000 16 H 3.960847 2.082979 2.400755 1.072916 1.836845 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380836 -0.917062 -0.141130 2 1 0 -3.057238 -1.504110 0.449918 3 1 0 -2.276020 -1.167642 -1.178680 4 6 0 -1.704020 0.080899 0.384133 5 1 0 -1.832255 0.318182 1.423891 6 6 0 -0.730859 0.947886 -0.395734 7 1 0 -1.090692 1.971630 -0.360801 8 1 0 -0.721836 0.626472 -1.428793 9 6 0 0.719962 0.911270 0.179080 10 1 0 1.339937 1.600919 -0.379751 11 1 0 0.695534 1.242600 1.212231 12 6 0 1.381477 -0.458784 0.101441 13 1 0 0.742781 -1.312164 0.198350 14 6 0 2.674285 -0.627349 -0.069660 15 1 0 3.334782 0.212125 -0.174349 16 1 0 3.104949 -1.609176 -0.110795 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5716017 1.8065078 1.5670254 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 216.0353876944 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= 9.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.1\gauche3_HF_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003818 -0.000461 0.001278 Ang= 0.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722785. 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) = -231.690449157 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 0.000881778 -0.000001190 0.001776280 2 1 -0.001054990 -0.000647079 -0.002026016 3 1 0.000250693 -0.002260983 -0.002261094 4 6 0.000769944 0.006498180 -0.001822310 5 1 0.000790104 0.001326124 0.002223536 6 6 0.005836556 -0.003271522 0.002076788 7 1 -0.000406208 0.002614319 -0.000413866 8 1 -0.000848050 0.001753857 -0.000835126 9 6 0.000556998 -0.004066864 -0.005646022 10 1 -0.002429377 0.000568224 0.003740968 11 1 -0.000076927 -0.000681589 0.000893724 12 6 -0.005987612 -0.000179572 0.003806449 13 1 -0.000031005 -0.004125239 0.000522732 14 6 -0.000842079 -0.001874441 -0.000970072 15 1 0.001786284 0.002112261 -0.001352831 16 1 0.000803893 0.002235514 0.000286860 ------------------------------------------------------------------- Cartesian Forces: Max 0.006498180 RMS 0.002467798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008305782 RMS 0.002405264 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= -8.21D-03 DEPred=-9.26D-03 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 5.0454D-01 8.9265D-01 Trust test= 8.87D-01 RLast= 2.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00245 0.01246 0.01247 Eigenvalues --- 0.02679 0.02681 0.02681 0.02685 0.03869 Eigenvalues --- 0.03960 0.05291 0.05319 0.09316 0.09490 Eigenvalues --- 0.12798 0.12945 0.14644 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.20596 0.22000 Eigenvalues --- 0.22021 0.24522 0.27693 0.28519 0.30320 Eigenvalues --- 0.36587 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37635 Eigenvalues --- 0.53928 0.58197 RFO step: Lambda=-2.39580467D-03 EMin= 2.35692006D-03 Quartic linear search produced a step of -0.02467. Iteration 1 RMS(Cart)= 0.07887804 RMS(Int)= 0.00255094 Iteration 2 RMS(Cart)= 0.00337984 RMS(Int)= 0.00007032 Iteration 3 RMS(Cart)= 0.00000572 RMS(Int)= 0.00007010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02781 0.00004 -0.00014 0.00085 0.00070 2.02852 R2 2.02676 0.00136 -0.00012 0.00411 0.00400 2.03075 R3 2.48548 0.00380 0.00186 -0.00286 -0.00100 2.48448 R4 2.02989 0.00189 -0.00019 0.00591 0.00571 2.03560 R5 2.87021 -0.00446 0.00099 -0.02014 -0.01915 2.85106 R6 2.05168 0.00049 -0.00073 0.00508 0.00434 2.05603 R7 2.04458 0.00134 -0.00056 0.00635 0.00579 2.05037 R8 2.94981 -0.00831 -0.00098 -0.02290 -0.02388 2.92593 R9 2.04604 0.00122 -0.00059 0.00622 0.00563 2.05167 R10 2.05083 0.00090 -0.00071 0.00602 0.00530 2.05614 R11 2.87877 -0.00457 0.00077 -0.01943 -0.01865 2.86011 R12 2.02261 0.00354 -0.00001 0.00922 0.00921 2.03181 R13 2.48486 0.00349 0.00188 -0.00350 -0.00162 2.48324 R14 2.02821 0.00114 -0.00015 0.00375 0.00360 2.03181 R15 2.02752 0.00016 -0.00014 0.00113 0.00099 2.02851 A1 2.05627 -0.00351 0.00094 -0.02586 -0.02492 2.03136 A2 2.11705 0.00119 -0.00056 0.01001 0.00945 2.12651 A3 2.10985 0.00232 -0.00038 0.01583 0.01545 2.12530 A4 2.08604 0.00045 0.00021 0.00402 0.00422 2.09026 A5 2.16249 0.00295 -0.00168 0.02158 0.01989 2.18238 A6 2.03466 -0.00340 0.00147 -0.02559 -0.02412 2.01054 A7 1.88532 0.00326 0.00062 0.02022 0.02073 1.90606 A8 1.90290 0.00264 0.00019 0.01585 0.01597 1.91887 A9 1.97474 -0.00547 -0.00158 -0.01524 -0.01676 1.95798 A10 1.88978 -0.00109 0.00051 -0.00798 -0.00769 1.88209 A11 1.89474 0.00005 0.00039 -0.00934 -0.00887 1.88587 A12 1.91440 0.00074 -0.00009 -0.00323 -0.00325 1.91115 A13 1.90413 -0.00007 0.00016 -0.00338 -0.00306 1.90108 A14 1.89914 0.00193 0.00028 -0.00455 -0.00437 1.89477 A15 1.98879 -0.00706 -0.00193 -0.02041 -0.02234 1.96645 A16 1.88576 -0.00150 0.00061 -0.01036 -0.00989 1.87587 A17 1.87328 0.00516 0.00092 0.03839 0.03933 1.91262 A18 1.91014 0.00174 0.00001 0.00088 0.00066 1.91080 A19 2.04129 -0.00343 0.00131 -0.02484 -0.02355 2.01774 A20 2.15179 0.00304 -0.00142 0.02061 0.01918 2.17097 A21 2.09009 0.00039 0.00011 0.00418 0.00427 2.09436 A22 2.11469 0.00225 -0.00050 0.01605 0.01554 2.13023 A23 2.11407 0.00127 -0.00049 0.01011 0.00962 2.12369 A24 2.05442 -0.00352 0.00099 -0.02615 -0.02516 2.02926 D1 -0.00502 0.00044 0.00012 0.01477 0.01490 0.00988 D2 3.13984 0.00041 0.00004 0.01267 0.01270 -3.13064 D3 3.13232 0.00037 0.00023 0.01175 0.01199 -3.13887 D4 -0.00600 0.00034 0.00015 0.00966 0.00980 0.00379 D5 2.08064 0.00113 0.00083 0.02104 0.02201 2.10265 D6 0.03068 -0.00084 -0.00026 0.01062 0.01023 0.04090 D7 -2.10458 0.00001 0.00075 0.01363 0.01436 -2.09022 D8 -1.05777 0.00109 0.00076 0.01896 0.01986 -1.03792 D9 -3.10774 -0.00088 -0.00034 0.00853 0.00808 -3.09966 D10 1.04019 -0.00003 0.00067 0.01154 0.01221 1.05240 D11 -3.07340 0.00082 -0.00168 0.04419 0.04249 -3.03091 D12 -1.01977 0.00008 -0.00068 0.02724 0.02651 -0.99326 D13 1.11684 -0.00109 -0.00172 0.01100 0.00931 1.12615 D14 -0.98082 0.00150 -0.00164 0.05358 0.05196 -0.92886 D15 1.07281 0.00076 -0.00063 0.03664 0.03598 1.10880 D16 -3.07376 -0.00040 -0.00167 0.02040 0.01878 -3.05498 D17 1.08096 0.00064 -0.00083 0.03663 0.03580 1.11676 D18 3.13459 -0.00010 0.00017 0.01969 0.01982 -3.12877 D19 -1.01199 -0.00126 -0.00087 0.00345 0.00262 -1.00937 D20 -0.56822 -0.00071 0.00110 -0.14380 -0.14274 -0.71096 D21 2.57872 -0.00055 0.00097 -0.13272 -0.13186 2.44686 D22 -2.67846 0.00019 0.00149 -0.15372 -0.15208 -2.83054 D23 0.46848 0.00034 0.00136 -0.14265 -0.14120 0.32728 D24 1.56235 -0.00182 0.00021 -0.16322 -0.16303 1.39932 D25 -1.57390 -0.00166 0.00008 -0.15215 -0.15215 -1.72605 D26 -0.01093 -0.00030 0.00027 -0.01392 -0.01369 -0.02462 D27 3.13219 -0.00037 0.00023 -0.01613 -0.01594 3.11624 D28 3.13615 -0.00013 0.00013 -0.00246 -0.00228 3.13387 D29 -0.00392 -0.00020 0.00010 -0.00468 -0.00454 -0.00846 Item Value Threshold Converged? Maximum Force 0.008306 0.000450 NO RMS Force 0.002405 0.000300 NO Maximum Displacement 0.291033 0.001800 NO RMS Displacement 0.079238 0.001200 NO Predicted change in Energy=-1.392138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.769378 -0.980192 -0.901778 2 1 0 -5.478264 -2.003429 -0.758527 3 1 0 -6.117160 -0.715527 -1.883525 4 6 0 -5.711351 -0.099631 0.072782 5 1 0 -5.354970 -0.399653 1.044032 6 6 0 -6.113949 1.349666 -0.044137 7 1 0 -6.910155 1.558532 0.667326 8 1 0 -6.497267 1.548135 -1.039586 9 6 0 -4.937045 2.309512 0.257417 10 1 0 -5.308741 3.329530 0.269220 11 1 0 -4.556373 2.088853 1.252542 12 6 0 -3.814199 2.190338 -0.750410 13 1 0 -3.574443 1.189879 -1.062870 14 6 0 -3.134523 3.208487 -1.228113 15 1 0 -3.350693 4.222629 -0.943842 16 1 0 -2.329961 3.071779 -1.925442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073444 0.000000 3 H 1.074629 1.825514 0.000000 4 C 1.314732 2.090419 2.090728 0.000000 5 H 2.072423 2.415889 3.041595 1.077195 0.000000 6 C 2.506495 3.486789 2.765570 1.508714 2.195513 7 H 3.195087 4.095233 3.508137 2.130755 2.528833 8 H 2.634625 3.705532 2.445583 2.137793 3.072489 9 C 3.585897 4.463913 3.889365 2.537244 2.851841 10 H 4.489669 5.433734 4.652992 3.458299 3.809105 11 H 3.941004 4.651995 4.487262 2.741399 2.621811 12 C 3.727989 4.511859 3.877065 3.085578 3.507429 13 H 3.090776 3.730198 3.281685 2.742064 3.183696 14 C 4.959233 5.733909 4.972281 4.390446 4.807463 15 H 5.737696 6.582150 5.737745 5.028734 5.416111 16 H 5.412573 6.085330 5.356148 5.048222 5.478987 6 7 8 9 10 6 C 0.000000 7 H 1.088002 0.000000 8 H 1.085007 1.756170 0.000000 9 C 1.548335 2.150618 2.167072 0.000000 10 H 2.160189 2.420630 2.509768 1.085696 0.000000 11 H 2.157271 2.482742 3.051769 1.088061 1.752787 12 C 2.548412 3.463250 2.773969 1.513507 2.138004 13 H 2.740883 3.775772 2.944790 2.203048 3.059471 14 C 3.705941 4.535465 3.755045 2.502807 2.642704 15 H 4.086437 4.728958 4.130740 2.760354 2.470445 16 H 4.563283 5.476362 4.524674 3.484654 3.708923 11 12 13 14 15 11 H 0.000000 12 C 2.138443 0.000000 13 H 2.670856 1.075190 0.000000 14 C 3.070650 1.314072 2.072587 0.000000 15 H 3.291013 2.093432 3.043321 1.075185 0.000000 16 H 4.002829 2.088205 2.415433 1.073441 1.824797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330989 -0.938963 -0.139089 2 1 0 -3.022842 -1.506095 0.454192 3 1 0 -2.201964 -1.257489 -1.157284 4 6 0 -1.682135 0.094404 0.350465 5 1 0 -1.834201 0.383998 1.376798 6 6 0 -0.706116 0.948720 -0.420086 7 1 0 -1.059057 1.977862 -0.427017 8 1 0 -0.649853 0.609752 -1.449249 9 6 0 0.708980 0.931000 0.208030 10 1 0 1.336074 1.645267 -0.316670 11 1 0 0.633060 1.260581 1.242191 12 6 0 1.351105 -0.438720 0.160651 13 1 0 0.698796 -1.265510 0.377312 14 6 0 2.619972 -0.654796 -0.104064 15 1 0 3.299815 0.146404 -0.331911 16 1 0 3.035268 -1.644647 -0.103798 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3420449 1.8722645 1.6103740 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 217.1777464787 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= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.1\gauche3_HF_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.007794 0.001998 0.000790 Ang= 0.93 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691927035 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 -0.000194299 -0.001658827 -0.001755928 2 1 0.000349625 0.000093517 -0.000198806 3 1 -0.000171646 -0.000158789 0.000043560 4 6 -0.000248772 0.001644772 0.002970232 5 1 -0.000075798 -0.000329428 0.000051448 6 6 -0.001268207 0.000236625 -0.001501545 7 1 0.000218871 -0.000767751 -0.000932952 8 1 0.000089069 0.000237857 0.000623556 9 6 0.000823105 0.001051740 -0.000794156 10 1 0.001124875 -0.000466397 0.000887207 11 1 0.000090453 -0.000314904 -0.000504866 12 6 -0.002189513 -0.001889536 0.002644059 13 1 0.000402635 0.000043847 0.000684025 14 6 0.000987704 0.002248245 -0.001891719 15 1 0.000200841 -0.000173879 0.000001939 16 1 -0.000138943 0.000202906 -0.000326053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002970232 RMS 0.001066207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003112843 RMS 0.000666992 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.48D-03 DEPred=-1.39D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 8.4853D-01 1.1633D+00 Trust test= 1.06D+00 RLast= 3.88D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00237 0.00244 0.01263 0.01276 Eigenvalues --- 0.02681 0.02681 0.02683 0.02744 0.03946 Eigenvalues --- 0.04067 0.05344 0.05358 0.09130 0.09660 Eigenvalues --- 0.12601 0.13004 0.15100 0.15999 0.16000 Eigenvalues --- 0.16000 0.16008 0.16080 0.20473 0.21981 Eigenvalues --- 0.22051 0.24204 0.27550 0.28605 0.32482 Eigenvalues --- 0.37094 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37481 0.37772 Eigenvalues --- 0.53954 0.58081 RFO step: Lambda=-8.68215581D-04 EMin= 1.87067323D-03 Quartic linear search produced a step of 0.24718. Iteration 1 RMS(Cart)= 0.09601162 RMS(Int)= 0.00683392 Iteration 2 RMS(Cart)= 0.01108161 RMS(Int)= 0.00007229 Iteration 3 RMS(Cart)= 0.00011124 RMS(Int)= 0.00002608 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02852 -0.00002 0.00017 -0.00005 0.00012 2.02864 R2 2.03075 -0.00002 0.00099 -0.00019 0.00080 2.03155 R3 2.48448 0.00257 -0.00025 0.00504 0.00479 2.48927 R4 2.03560 0.00011 0.00141 0.00019 0.00161 2.03721 R5 2.85106 0.00039 -0.00473 0.00200 -0.00274 2.84832 R6 2.05603 -0.00092 0.00107 -0.00280 -0.00172 2.05430 R7 2.05037 -0.00056 0.00143 -0.00179 -0.00036 2.05001 R8 2.92593 0.00156 -0.00590 0.00748 0.00158 2.92751 R9 2.05167 -0.00081 0.00139 -0.00256 -0.00117 2.05050 R10 2.05614 -0.00037 0.00131 -0.00113 0.00018 2.05632 R11 2.86011 -0.00132 -0.00461 -0.00486 -0.00948 2.85064 R12 2.03181 -0.00015 0.00228 -0.00080 0.00148 2.03329 R13 2.48324 0.00311 -0.00040 0.00621 0.00581 2.48905 R14 2.03181 -0.00020 0.00089 -0.00072 0.00017 2.03197 R15 2.02851 0.00008 0.00025 0.00025 0.00050 2.02901 A1 2.03136 -0.00014 -0.00616 -0.00031 -0.00648 2.02488 A2 2.12651 0.00005 0.00234 0.00021 0.00254 2.12904 A3 2.12530 0.00009 0.00382 0.00015 0.00396 2.12926 A4 2.09026 -0.00023 0.00104 -0.00197 -0.00094 2.08932 A5 2.18238 -0.00011 0.00492 -0.00082 0.00408 2.18646 A6 2.01054 0.00034 -0.00596 0.00280 -0.00317 2.00737 A7 1.90606 -0.00064 0.00513 -0.00944 -0.00434 1.90172 A8 1.91887 0.00063 0.00395 0.00620 0.01013 1.92900 A9 1.95798 -0.00033 -0.00414 0.00012 -0.00401 1.95397 A10 1.88209 -0.00025 -0.00190 -0.00340 -0.00535 1.87674 A11 1.88587 0.00082 -0.00219 0.00630 0.00412 1.88999 A12 1.91115 -0.00024 -0.00080 0.00001 -0.00078 1.91038 A13 1.90108 0.00061 -0.00076 0.00569 0.00498 1.90606 A14 1.89477 0.00042 -0.00108 0.00401 0.00288 1.89766 A15 1.96645 -0.00074 -0.00552 -0.00196 -0.00748 1.95897 A16 1.87587 -0.00032 -0.00244 -0.00309 -0.00558 1.87030 A17 1.91262 -0.00004 0.00972 -0.00383 0.00591 1.91853 A18 1.91080 0.00009 0.00016 -0.00080 -0.00070 1.91009 A19 2.01774 -0.00039 -0.00582 -0.00166 -0.00756 2.01018 A20 2.17097 0.00058 0.00474 0.00281 0.00746 2.17843 A21 2.09436 -0.00018 0.00106 -0.00078 0.00019 2.09455 A22 2.13023 -0.00001 0.00384 -0.00048 0.00335 2.13359 A23 2.12369 0.00019 0.00238 0.00118 0.00355 2.12724 A24 2.02926 -0.00019 -0.00622 -0.00069 -0.00692 2.02234 D1 0.00988 -0.00029 0.00368 -0.01071 -0.00702 0.00286 D2 -3.13064 -0.00040 0.00314 -0.01991 -0.01677 3.13577 D3 -3.13887 -0.00012 0.00296 -0.00368 -0.00071 -3.13958 D4 0.00379 -0.00024 0.00242 -0.01289 -0.01047 -0.00667 D5 2.10265 -0.00017 0.00544 -0.00002 0.00545 2.10809 D6 0.04090 0.00014 0.00253 0.00611 0.00861 0.04951 D7 -2.09022 0.00022 0.00355 0.00163 0.00518 -2.08505 D8 -1.03792 -0.00028 0.00491 -0.00884 -0.00390 -1.04182 D9 -3.09966 0.00003 0.00200 -0.00271 -0.00074 -3.10040 D10 1.05240 0.00011 0.00302 -0.00720 -0.00417 1.04822 D11 -3.03091 0.00037 0.01050 0.06517 0.07567 -2.95525 D12 -0.99326 0.00055 0.00655 0.06682 0.07337 -0.91989 D13 1.12615 0.00048 0.00230 0.06732 0.06963 1.19578 D14 -0.92886 -0.00009 0.01284 0.05768 0.07052 -0.85834 D15 1.10880 0.00010 0.00889 0.05933 0.06822 1.17702 D16 -3.05498 0.00003 0.00464 0.05983 0.06448 -2.99050 D17 1.11676 -0.00005 0.00885 0.05718 0.06603 1.18279 D18 -3.12877 0.00013 0.00490 0.05884 0.06373 -3.06504 D19 -1.00937 0.00006 0.00065 0.05934 0.05999 -0.94937 D20 -0.71096 -0.00039 -0.03528 -0.16593 -0.20125 -0.91221 D21 2.44686 -0.00069 -0.03259 -0.19266 -0.22527 2.22159 D22 -2.83054 -0.00064 -0.03759 -0.16916 -0.20673 -3.03727 D23 0.32728 -0.00094 -0.03490 -0.19589 -0.23075 0.09653 D24 1.39932 -0.00027 -0.04030 -0.16270 -0.20301 1.19630 D25 -1.72605 -0.00058 -0.03761 -0.18943 -0.22703 -1.95308 D26 -0.02462 0.00028 -0.00338 0.01942 0.01605 -0.00857 D27 3.11624 0.00046 -0.00394 0.02710 0.02317 3.13941 D28 3.13387 -0.00003 -0.00056 -0.00841 -0.00899 3.12488 D29 -0.00846 0.00015 -0.00112 -0.00073 -0.00187 -0.01032 Item Value Threshold Converged? Maximum Force 0.003113 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.322348 0.001800 NO RMS Displacement 0.103767 0.001200 NO Predicted change in Energy=-6.385278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.777873 -0.969389 -0.915883 2 1 0 -5.520003 -2.000492 -0.765044 3 1 0 -6.061244 -0.695631 -1.916130 4 6 0 -5.749626 -0.092172 0.066404 5 1 0 -5.457898 -0.406733 1.055406 6 6 0 -6.089082 1.370667 -0.062912 7 1 0 -6.915774 1.601739 0.604133 8 1 0 -6.411141 1.598479 -1.073459 9 6 0 -4.891819 2.278591 0.314138 10 1 0 -5.232732 3.305952 0.389641 11 1 0 -4.528910 1.987629 1.297867 12 6 0 -3.765717 2.182773 -0.684992 13 1 0 -3.429609 1.183818 -0.901400 14 6 0 -3.203772 3.211507 -1.285660 15 1 0 -3.521272 4.223329 -1.107829 16 1 0 -2.401999 3.088843 -1.989193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073510 0.000000 3 H 1.075052 1.822253 0.000000 4 C 1.317267 2.094210 2.095640 0.000000 5 H 2.074836 2.420323 3.045901 1.078044 0.000000 6 C 2.510034 3.490208 2.775748 1.507266 2.192756 7 H 3.196242 4.098645 3.515659 2.125650 2.522501 8 H 2.649491 3.720462 2.468898 2.143639 3.075974 9 C 3.584330 4.457556 3.897133 2.533323 2.842691 10 H 4.503344 5.438214 4.692086 3.452377 3.778620 11 H 3.899302 4.598150 4.458442 2.707808 2.579686 12 C 3.746760 4.536920 3.882055 3.110606 3.549367 13 H 3.186040 3.811584 3.389322 2.819091 3.236186 14 C 4.923680 5.727208 4.881431 4.384490 4.863470 15 H 5.665105 6.545867 5.594727 4.996792 5.465124 16 H 5.386814 6.092768 5.264755 5.054794 5.552220 6 7 8 9 10 6 C 0.000000 7 H 1.087090 0.000000 8 H 1.084816 1.751851 0.000000 9 C 1.549171 2.153746 2.167099 0.000000 10 H 2.164132 2.404783 2.538656 1.085077 0.000000 11 H 2.160208 2.515413 3.052445 1.088156 1.748775 12 C 2.538607 3.452870 2.736892 1.508492 2.137405 13 H 2.794776 3.820293 3.015142 2.194110 3.069445 14 C 3.634394 4.465606 3.596402 2.505831 2.632913 15 H 3.977836 4.618029 3.904147 2.771713 2.452161 16 H 4.500807 5.413962 4.374125 3.487269 3.703921 11 12 13 14 15 11 H 0.000000 12 C 2.133606 0.000000 13 H 2.586764 1.075971 0.000000 14 C 3.150949 1.317148 2.076098 0.000000 15 H 3.435267 2.098193 3.047892 1.075274 0.000000 16 H 4.067085 2.093234 2.422477 1.073706 1.821162 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325588 -0.944168 -0.132530 2 1 0 -3.046189 -1.467133 0.467191 3 1 0 -2.147112 -1.346763 -1.113245 4 6 0 -1.698203 0.127527 0.306846 5 1 0 -1.904305 0.498610 1.297805 6 6 0 -0.670595 0.913098 -0.466944 7 1 0 -1.016522 1.938133 -0.573725 8 1 0 -0.550342 0.503278 -1.464147 9 6 0 0.702139 0.935570 0.250711 10 1 0 1.348053 1.658446 -0.236768 11 1 0 0.555762 1.274685 1.274263 12 6 0 1.363453 -0.420200 0.260717 13 1 0 0.753929 -1.224002 0.635011 14 6 0 2.589936 -0.661720 -0.154357 15 1 0 3.224728 0.111283 -0.548969 16 1 0 3.015149 -1.647174 -0.124071 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2615467 1.8795891 1.6265041 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 217.2304258649 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= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.1\gauche3_HF_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.014936 0.002967 0.000827 Ang= 1.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722888. 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) = -231.692527262 A.U. after 13 cycles NFock= 13 Conv=0.17D-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 0.000154084 0.000409395 -0.000180260 2 1 -0.000097782 0.000082524 0.000610117 3 1 0.000011927 0.000556594 0.000540011 4 6 0.000877079 -0.001588809 -0.000379012 5 1 -0.000281261 -0.000294657 -0.000567381 6 6 -0.002298313 0.000473032 -0.000883839 7 1 0.000096537 -0.000177871 0.000131369 8 1 0.000616241 -0.000416150 0.000417814 9 6 0.000768394 0.002271317 0.001193103 10 1 0.000634350 -0.000123388 -0.000395734 11 1 -0.000324128 -0.000439153 -0.000404316 12 6 0.000325163 -0.000007567 -0.000747935 13 1 0.000616132 0.000628958 0.000207942 14 6 -0.000808854 -0.000241486 -0.000461573 15 1 -0.000144636 -0.000528614 0.000819845 16 1 -0.000144931 -0.000604125 0.000099849 ------------------------------------------------------------------- Cartesian Forces: Max 0.002298313 RMS 0.000710019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001750862 RMS 0.000510212 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -6.00D-04 DEPred=-6.39D-04 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 5.69D-01 DXNew= 1.4270D+00 1.7077D+00 Trust test= 9.40D-01 RLast= 5.69D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00159 0.00237 0.00292 0.01266 0.01292 Eigenvalues --- 0.02680 0.02681 0.02688 0.02777 0.03996 Eigenvalues --- 0.04175 0.05342 0.05478 0.09095 0.09617 Eigenvalues --- 0.12728 0.12911 0.15548 0.16000 0.16000 Eigenvalues --- 0.16002 0.16019 0.16046 0.20532 0.21993 Eigenvalues --- 0.22051 0.24093 0.27574 0.28532 0.32206 Eigenvalues --- 0.37055 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37371 0.37677 Eigenvalues --- 0.53964 0.60706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.47492554D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19325 -0.19325 Iteration 1 RMS(Cart)= 0.08342308 RMS(Int)= 0.00303811 Iteration 2 RMS(Cart)= 0.00451966 RMS(Int)= 0.00001299 Iteration 3 RMS(Cart)= 0.00000800 RMS(Int)= 0.00001059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02864 -0.00002 0.00002 0.00005 0.00007 2.02871 R2 2.03155 -0.00036 0.00015 -0.00100 -0.00084 2.03071 R3 2.48927 -0.00142 0.00093 -0.00418 -0.00325 2.48602 R4 2.03721 -0.00051 0.00031 -0.00137 -0.00106 2.03615 R5 2.84832 0.00096 -0.00053 0.00296 0.00243 2.85075 R6 2.05430 -0.00003 -0.00033 0.00040 0.00007 2.05437 R7 2.05001 -0.00066 -0.00007 -0.00166 -0.00173 2.04827 R8 2.92751 0.00135 0.00031 0.00574 0.00604 2.93355 R9 2.05050 -0.00034 -0.00023 -0.00065 -0.00087 2.04963 R10 2.05632 -0.00036 0.00003 -0.00060 -0.00056 2.05575 R11 2.85064 -0.00002 -0.00183 -0.00110 -0.00294 2.84770 R12 2.03329 -0.00043 0.00029 -0.00115 -0.00087 2.03242 R13 2.48905 -0.00175 0.00112 -0.00491 -0.00379 2.48526 R14 2.03197 -0.00032 0.00003 -0.00085 -0.00082 2.03116 R15 2.02901 -0.00010 0.00010 -0.00022 -0.00013 2.02888 A1 2.02488 0.00086 -0.00125 0.00516 0.00390 2.02878 A2 2.12904 -0.00033 0.00049 -0.00187 -0.00138 2.12766 A3 2.12926 -0.00053 0.00077 -0.00330 -0.00254 2.12672 A4 2.08932 -0.00013 -0.00018 -0.00159 -0.00178 2.08754 A5 2.18646 -0.00062 0.00079 -0.00181 -0.00103 2.18543 A6 2.00737 0.00075 -0.00061 0.00347 0.00284 2.01022 A7 1.90172 0.00007 -0.00084 0.00349 0.00266 1.90438 A8 1.92900 -0.00025 0.00196 -0.00651 -0.00458 1.92442 A9 1.95397 -0.00009 -0.00078 -0.00108 -0.00188 1.95209 A10 1.87674 0.00020 -0.00103 0.00411 0.00309 1.87983 A11 1.88999 0.00023 0.00080 0.00510 0.00589 1.89588 A12 1.91038 -0.00014 -0.00015 -0.00459 -0.00476 1.90562 A13 1.90606 0.00068 0.00096 0.00515 0.00611 1.91217 A14 1.89766 -0.00002 0.00056 -0.00184 -0.00130 1.89636 A15 1.95897 -0.00103 -0.00145 -0.00646 -0.00791 1.95107 A16 1.87030 0.00006 -0.00108 0.00464 0.00356 1.87386 A17 1.91853 -0.00010 0.00114 -0.00271 -0.00155 1.91698 A18 1.91009 0.00046 -0.00014 0.00174 0.00159 1.91168 A19 2.01018 0.00086 -0.00146 0.00426 0.00278 2.01296 A20 2.17843 -0.00068 0.00144 -0.00226 -0.00083 2.17760 A21 2.09455 -0.00018 0.00004 -0.00200 -0.00198 2.09257 A22 2.13359 -0.00067 0.00065 -0.00424 -0.00362 2.12996 A23 2.12724 -0.00029 0.00069 -0.00157 -0.00091 2.12633 A24 2.02234 0.00096 -0.00134 0.00589 0.00452 2.02687 D1 0.00286 0.00012 -0.00136 0.00256 0.00121 0.00406 D2 3.13577 0.00024 -0.00324 0.01351 0.01026 -3.13715 D3 -3.13958 -0.00005 -0.00014 -0.00501 -0.00515 3.13846 D4 -0.00667 0.00007 -0.00202 0.00594 0.00391 -0.00276 D5 2.10809 -0.00001 0.00105 0.03988 0.04092 2.14902 D6 0.04951 -0.00014 0.00166 0.03658 0.03824 0.08776 D7 -2.08505 0.00027 0.00100 0.04787 0.04886 -2.03619 D8 -1.04182 0.00010 -0.00075 0.05036 0.04960 -0.99222 D9 -3.10040 -0.00003 -0.00014 0.04705 0.04692 -3.05348 D10 1.04822 0.00038 -0.00081 0.05835 0.05754 1.10576 D11 -2.95525 -0.00055 0.01462 -0.04209 -0.02747 -2.98271 D12 -0.91989 -0.00011 0.01418 -0.03471 -0.02053 -0.94042 D13 1.19578 -0.00021 0.01346 -0.03794 -0.02447 1.17131 D14 -0.85834 -0.00036 0.01363 -0.03506 -0.02143 -0.87977 D15 1.17702 0.00008 0.01318 -0.02768 -0.01450 1.16252 D16 -2.99050 -0.00003 0.01246 -0.03091 -0.01844 -3.00894 D17 1.18279 -0.00007 0.01276 -0.02979 -0.01704 1.16574 D18 -3.06504 0.00037 0.01232 -0.02242 -0.01011 -3.07515 D19 -0.94937 0.00026 0.01159 -0.02564 -0.01405 -0.96342 D20 -0.91221 -0.00004 -0.03889 -0.09813 -0.13702 -1.04922 D21 2.22159 -0.00004 -0.04353 -0.09707 -0.14059 2.08100 D22 -3.03727 -0.00014 -0.03995 -0.09841 -0.13836 3.10756 D23 0.09653 -0.00014 -0.04459 -0.09734 -0.14194 -0.04541 D24 1.19630 -0.00043 -0.03923 -0.10348 -0.14271 1.05359 D25 -1.95308 -0.00043 -0.04387 -0.10242 -0.14629 -2.09937 D26 -0.00857 0.00040 0.00310 0.01720 0.02031 0.01174 D27 3.13941 0.00005 0.00448 0.00174 0.00622 -3.13756 D28 3.12488 0.00041 -0.00174 0.01834 0.01660 3.14148 D29 -0.01032 0.00006 -0.00036 0.00287 0.00251 -0.00782 Item Value Threshold Converged? Maximum Force 0.001751 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.288895 0.001800 NO RMS Displacement 0.084195 0.001200 NO Predicted change in Energy=-1.551912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.742350 -0.922976 -0.954476 2 1 0 -5.504229 -1.961531 -0.823296 3 1 0 -5.973439 -0.611403 -1.956624 4 6 0 -5.758291 -0.080312 0.055635 5 1 0 -5.523357 -0.432518 1.046458 6 6 0 -6.086842 1.388778 -0.042140 7 1 0 -6.917412 1.612783 0.622557 8 1 0 -6.395377 1.638078 -1.050850 9 6 0 -4.878899 2.278639 0.356447 10 1 0 -5.197992 3.312705 0.429092 11 1 0 -4.533693 1.975356 1.342493 12 6 0 -3.747303 2.160939 -0.631735 13 1 0 -3.339227 1.172730 -0.748523 14 6 0 -3.261674 3.158358 -1.338079 15 1 0 -3.643403 4.159167 -1.248923 16 1 0 -2.454986 3.020114 -2.032949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073548 0.000000 3 H 1.074608 1.824126 0.000000 4 C 1.315546 2.091901 2.092256 0.000000 5 H 2.071773 2.415415 3.041887 1.077484 0.000000 6 C 2.509031 3.489156 2.771071 1.508553 2.195377 7 H 3.209031 4.106494 3.534156 2.128740 2.511242 8 H 2.644755 3.715253 2.461427 2.140806 3.073513 9 C 3.565727 4.445433 3.860137 2.535442 2.870856 10 H 4.489052 5.429533 4.657423 3.459186 3.809685 11 H 3.890662 4.596919 4.432648 2.716876 2.620101 12 C 3.687127 4.485337 3.794324 3.088649 3.563245 13 H 3.195215 3.810042 3.403192 2.840538 3.251031 14 C 4.791471 5.613139 4.684802 4.320246 4.867815 15 H 5.506401 6.411456 5.356141 4.914041 5.466861 16 H 5.245744 5.964724 5.057001 4.988652 5.551425 6 7 8 9 10 6 C 0.000000 7 H 1.087127 0.000000 8 H 1.083900 1.753126 0.000000 9 C 1.552370 2.160952 2.165758 0.000000 10 H 2.171085 2.425606 2.535416 1.084616 0.000000 11 H 2.161841 2.516323 3.050855 1.087858 1.750456 12 C 2.533239 3.453015 2.731544 1.506939 2.134577 13 H 2.845179 3.857060 3.106123 2.194216 3.069411 14 C 3.576654 4.426886 3.494832 2.502147 2.626033 15 H 3.886100 4.550345 3.737443 2.764063 2.439053 16 H 4.451400 5.380105 4.289664 3.483439 3.697477 11 12 13 14 15 11 H 0.000000 12 C 2.133173 0.000000 13 H 2.538367 1.075511 0.000000 14 C 3.194213 1.315144 2.072755 0.000000 15 H 3.503866 2.093951 3.043309 1.074841 0.000000 16 H 4.099530 2.090853 2.417532 1.073639 1.823313 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.261381 -0.977537 -0.132544 2 1 0 -2.997054 -1.492345 0.455897 3 1 0 -2.019908 -1.417777 -1.082629 4 6 0 -1.692950 0.134049 0.282094 5 1 0 -1.964382 0.545453 1.240241 6 6 0 -0.657698 0.919858 -0.483730 7 1 0 -1.012957 1.938190 -0.620246 8 1 0 -0.509879 0.487720 -1.466708 9 6 0 0.702328 0.965169 0.263351 10 1 0 1.365864 1.665318 -0.232534 11 1 0 0.533192 1.336696 1.271714 12 6 0 1.349868 -0.393955 0.329211 13 1 0 0.778718 -1.151801 0.835354 14 6 0 2.521272 -0.692470 -0.188771 15 1 0 3.120634 0.037551 -0.701721 16 1 0 2.937134 -1.679694 -0.117027 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9317423 1.9468523 1.6697359 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 217.8414233907 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= 9.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.1\gauche3_HF_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.009809 0.001452 -0.000784 Ang= 1.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722971. 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) = -231.692631171 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 -0.000332549 -0.000704670 -0.001304840 2 1 0.000261394 0.000140538 0.000165399 3 1 0.000031427 0.000177989 0.000109169 4 6 -0.000448836 -0.000025473 0.001761426 5 1 0.000196484 0.000004308 -0.000122930 6 6 -0.000650902 0.000417341 -0.000956314 7 1 0.000465039 -0.000110162 0.000107958 8 1 0.000263718 -0.000012668 0.000023598 9 6 0.000201504 0.000664531 0.001418437 10 1 -0.000374265 -0.000233798 -0.000390383 11 1 -0.000283525 0.000025463 -0.000309412 12 6 0.000468424 -0.001894906 0.000462282 13 1 -0.000136474 0.000291615 -0.000409043 14 6 0.000818417 0.001527473 -0.000520050 15 1 -0.000253123 -0.000057243 0.000031822 16 1 -0.000226732 -0.000210336 -0.000067120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894906 RMS 0.000619236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001378804 RMS 0.000332649 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.04D-04 DEPred=-1.55D-04 R= 6.70D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 2.4000D+00 1.1134D+00 Trust test= 6.70D-01 RLast= 3.71D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00299 0.01264 0.01329 Eigenvalues --- 0.02653 0.02682 0.02704 0.02855 0.03999 Eigenvalues --- 0.04394 0.05336 0.05365 0.09058 0.09621 Eigenvalues --- 0.12657 0.12906 0.14575 0.15993 0.16000 Eigenvalues --- 0.16003 0.16015 0.16048 0.20621 0.21853 Eigenvalues --- 0.22042 0.24007 0.27620 0.28568 0.32055 Eigenvalues --- 0.36850 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37265 0.37382 0.37637 Eigenvalues --- 0.53978 0.62788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.71752409D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75707 0.23470 0.00823 Iteration 1 RMS(Cart)= 0.01839354 RMS(Int)= 0.00017581 Iteration 2 RMS(Cart)= 0.00021755 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02871 -0.00006 -0.00002 -0.00017 -0.00019 2.02852 R2 2.03071 -0.00006 0.00020 -0.00050 -0.00030 2.03041 R3 2.48602 0.00104 0.00075 0.00082 0.00157 2.48759 R4 2.03615 -0.00007 0.00024 -0.00071 -0.00047 2.03568 R5 2.85075 0.00037 -0.00057 0.00240 0.00183 2.85258 R6 2.05437 -0.00031 0.00000 -0.00074 -0.00075 2.05363 R7 2.04827 -0.00010 0.00042 -0.00092 -0.00049 2.04778 R8 2.93355 0.00029 -0.00148 0.00191 0.00042 2.93398 R9 2.04963 -0.00014 0.00022 -0.00067 -0.00045 2.04918 R10 2.05575 -0.00038 0.00014 -0.00126 -0.00113 2.05463 R11 2.84770 0.00086 0.00079 0.00274 0.00353 2.85123 R12 2.03242 -0.00028 0.00020 -0.00097 -0.00077 2.03165 R13 2.48526 0.00138 0.00087 0.00103 0.00190 2.48716 R14 2.03116 0.00004 0.00020 -0.00024 -0.00005 2.03111 R15 2.02888 -0.00010 0.00003 -0.00035 -0.00033 2.02856 A1 2.02878 0.00028 -0.00090 0.00352 0.00262 2.03140 A2 2.12766 -0.00016 0.00031 -0.00163 -0.00132 2.12635 A3 2.12672 -0.00012 0.00059 -0.00186 -0.00128 2.12544 A4 2.08754 0.00024 0.00044 0.00043 0.00086 2.08840 A5 2.18543 -0.00062 0.00022 -0.00357 -0.00336 2.18207 A6 2.01022 0.00038 -0.00066 0.00314 0.00246 2.01268 A7 1.90438 -0.00016 -0.00061 -0.00029 -0.00090 1.90348 A8 1.92442 -0.00001 0.00103 -0.00100 0.00003 1.92445 A9 1.95209 0.00034 0.00049 0.00000 0.00049 1.95258 A10 1.87983 0.00024 -0.00071 0.00369 0.00298 1.88281 A11 1.89588 -0.00028 -0.00147 -0.00120 -0.00267 1.89321 A12 1.90562 -0.00013 0.00116 -0.00105 0.00012 1.90574 A13 1.91217 -0.00038 -0.00153 -0.00252 -0.00405 1.90812 A14 1.89636 -0.00014 0.00029 -0.00048 -0.00019 1.89617 A15 1.95107 0.00015 0.00198 -0.00222 -0.00024 1.95083 A16 1.87386 0.00019 -0.00082 0.00362 0.00280 1.87666 A17 1.91698 0.00000 0.00033 -0.00159 -0.00127 1.91571 A18 1.91168 0.00017 -0.00038 0.00346 0.00308 1.91476 A19 2.01296 0.00068 -0.00061 0.00483 0.00421 2.01716 A20 2.17760 -0.00077 0.00014 -0.00427 -0.00414 2.17346 A21 2.09257 0.00009 0.00048 -0.00064 -0.00017 2.09241 A22 2.12996 -0.00016 0.00085 -0.00233 -0.00148 2.12848 A23 2.12633 -0.00011 0.00019 -0.00132 -0.00113 2.12520 A24 2.02687 0.00026 -0.00104 0.00368 0.00264 2.02951 D1 0.00406 -0.00013 -0.00024 0.00049 0.00025 0.00432 D2 -3.13715 -0.00031 -0.00235 -0.00665 -0.00900 3.13703 D3 3.13846 0.00013 0.00126 0.00528 0.00654 -3.13819 D4 -0.00276 -0.00005 -0.00086 -0.00186 -0.00272 -0.00549 D5 2.14902 0.00019 -0.00999 0.00546 -0.00452 2.14450 D6 0.08776 0.00001 -0.00936 0.00173 -0.00763 0.08013 D7 -2.03619 -0.00006 -0.01191 0.00377 -0.00814 -2.04433 D8 -0.99222 0.00002 -0.01202 -0.00140 -0.01342 -1.00564 D9 -3.05348 -0.00017 -0.01139 -0.00513 -0.01653 -3.07000 D10 1.10576 -0.00023 -0.01394 -0.00309 -0.01704 1.08873 D11 -2.98271 0.00010 0.00605 0.00135 0.00740 -2.97531 D12 -0.94042 0.00004 0.00438 0.00400 0.00839 -0.93204 D13 1.17131 0.00026 0.00537 0.00659 0.01196 1.18327 D14 -0.87977 -0.00008 0.00463 0.00019 0.00482 -0.87495 D15 1.16252 -0.00013 0.00296 0.00285 0.00581 1.16832 D16 -3.00894 0.00008 0.00395 0.00544 0.00938 -2.99956 D17 1.16574 -0.00002 0.00360 0.00334 0.00694 1.17269 D18 -3.07515 -0.00008 0.00193 0.00600 0.00793 -3.06722 D19 -0.96342 0.00013 0.00292 0.00859 0.01151 -0.95192 D20 -1.04922 0.00003 0.03494 -0.00315 0.03180 -1.01743 D21 2.08100 -0.00015 0.03601 -0.01176 0.02424 2.10524 D22 3.10756 0.00041 0.03531 0.00265 0.03797 -3.13766 D23 -0.04541 0.00023 0.03638 -0.00596 0.03042 -0.01499 D24 1.05359 0.00007 0.03634 -0.00286 0.03348 1.08707 D25 -2.09937 -0.00011 0.03741 -0.01148 0.02593 -2.07345 D26 0.01174 -0.00004 -0.00507 0.00577 0.00070 0.01244 D27 -3.13756 0.00029 -0.00170 0.01033 0.00862 -3.12893 D28 3.14148 -0.00022 -0.00396 -0.00318 -0.00714 3.13434 D29 -0.00782 0.00012 -0.00059 0.00138 0.00079 -0.00703 Item Value Threshold Converged? Maximum Force 0.001379 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.073143 0.001800 NO RMS Displacement 0.018370 0.001200 NO Predicted change in Energy=-3.125842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.750939 -0.932905 -0.944703 2 1 0 -5.507318 -1.969438 -0.808552 3 1 0 -5.987267 -0.625483 -1.946742 4 6 0 -5.760780 -0.084069 0.061391 5 1 0 -5.515147 -0.428749 1.051997 6 6 0 -6.086284 1.385842 -0.048435 7 1 0 -6.917105 1.615768 0.613272 8 1 0 -6.389704 1.628478 -1.060037 9 6 0 -4.878930 2.277014 0.349884 10 1 0 -5.202614 3.309601 0.419683 11 1 0 -4.534048 1.974671 1.335675 12 6 0 -3.747743 2.162925 -0.642030 13 1 0 -3.355928 1.172345 -0.787229 14 6 0 -3.250988 3.171486 -1.326348 15 1 0 -3.621879 4.173820 -1.212331 16 1 0 -2.451798 3.037603 -2.030406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073447 0.000000 3 H 1.074449 1.825389 0.000000 4 C 1.316375 2.091808 2.092133 0.000000 5 H 2.072820 2.415663 3.042045 1.077238 0.000000 6 C 2.508454 3.488679 2.767454 1.509521 2.197701 7 H 3.206706 4.106432 3.527247 2.128639 2.517541 8 H 2.642348 3.713064 2.455308 2.141486 3.075341 9 C 3.569305 4.446257 3.863598 2.536849 2.866861 10 H 4.490107 5.428596 4.658383 3.457878 3.804308 11 H 3.890366 4.593578 4.432483 2.714237 2.611409 12 C 3.699807 4.494470 3.806962 3.097758 3.565140 13 H 3.192640 3.807851 3.391253 2.842894 3.257066 14 C 4.820937 5.638106 4.721132 4.338608 4.872847 15 H 5.539238 6.438752 5.400715 4.932229 5.467658 16 H 5.275227 5.991626 5.091634 5.006977 5.558859 6 7 8 9 10 6 C 0.000000 7 H 1.086732 0.000000 8 H 1.083639 1.754501 0.000000 9 C 1.552594 2.158884 2.165852 0.000000 10 H 2.168145 2.417856 2.534744 1.084379 0.000000 11 H 2.161461 2.515877 3.050040 1.087262 1.751587 12 C 2.534756 3.452538 2.727696 1.508805 2.135123 13 H 2.836589 3.852273 3.079980 2.198375 3.071604 14 C 3.586152 4.429763 3.507612 2.502005 2.622317 15 H 3.898816 4.553567 3.763352 2.760175 2.430858 16 H 4.457130 5.380485 4.293525 3.483568 3.693767 11 12 13 14 15 11 H 0.000000 12 C 2.136594 0.000000 13 H 2.557032 1.075105 0.000000 14 C 3.188256 1.316151 2.073217 0.000000 15 H 3.487211 2.093987 3.043073 1.074817 0.000000 16 H 4.098304 2.090962 2.417050 1.073465 1.824644 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275189 -0.970002 -0.132600 2 1 0 -3.006725 -1.485944 0.459807 3 1 0 -2.040128 -1.404966 -1.086536 4 6 0 -1.697716 0.136388 0.286054 5 1 0 -1.956903 0.541029 1.250175 6 6 0 -0.658665 0.915839 -0.483026 7 1 0 -1.008774 1.935588 -0.619121 8 1 0 -0.513206 0.480278 -1.464557 9 6 0 0.702163 0.958375 0.263222 10 1 0 1.362293 1.660499 -0.233901 11 1 0 0.533708 1.325763 1.272571 12 6 0 1.352754 -0.401821 0.318817 13 1 0 0.773768 -1.174227 0.792120 14 6 0 2.536972 -0.683421 -0.181764 15 1 0 3.140850 0.061223 -0.667633 16 1 0 2.953198 -1.671398 -0.127137 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0049615 1.9309296 1.6602349 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 217.6763953819 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: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.1\gauche3_HF_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001608 -0.000028 0.000150 Ang= -0.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722985. 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) = -231.692659796 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 0.000134012 -0.000036149 -0.000093057 2 1 -0.000052570 -0.000019902 -0.000027168 3 1 -0.000106307 -0.000043641 0.000000523 4 6 0.000214490 0.000225143 0.000010285 5 1 -0.000139249 0.000021338 0.000056589 6 6 -0.000258765 -0.000319393 -0.000071677 7 1 0.000013168 0.000004524 -0.000009457 8 1 -0.000031807 0.000006881 0.000014087 9 6 0.000455995 0.000056178 0.000160797 10 1 0.000047932 -0.000000548 -0.000052966 11 1 -0.000034750 0.000046916 -0.000032472 12 6 -0.000314150 -0.000150985 0.000014025 13 1 -0.000023876 -0.000005985 0.000114208 14 6 -0.000027026 0.000150429 -0.000129104 15 1 0.000058163 0.000011749 0.000001165 16 1 0.000064741 0.000053444 0.000044222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455995 RMS 0.000127060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299828 RMS 0.000072165 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -2.86D-05 DEPred=-3.13D-05 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 8.78D-02 DXNew= 2.4000D+00 2.6347D-01 Trust test= 9.16D-01 RLast= 8.78D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00237 0.00301 0.01262 0.01457 Eigenvalues --- 0.02656 0.02683 0.02733 0.02998 0.03937 Eigenvalues --- 0.04375 0.05322 0.05366 0.09063 0.09606 Eigenvalues --- 0.12589 0.12909 0.14999 0.15993 0.16001 Eigenvalues --- 0.16004 0.16045 0.16104 0.20292 0.21826 Eigenvalues --- 0.22039 0.24093 0.28336 0.28565 0.31596 Eigenvalues --- 0.36694 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37261 0.37363 0.37609 Eigenvalues --- 0.53957 0.61733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.22387645D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86074 0.10917 0.01141 0.01868 Iteration 1 RMS(Cart)= 0.00355351 RMS(Int)= 0.00000569 Iteration 2 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02852 0.00000 0.00002 -0.00003 0.00000 2.02852 R2 2.03041 0.00001 0.00005 -0.00004 0.00001 2.03043 R3 2.48759 0.00016 -0.00021 0.00060 0.00039 2.48798 R4 2.03568 0.00001 0.00007 -0.00006 0.00001 2.03570 R5 2.85258 -0.00014 -0.00028 -0.00003 -0.00030 2.85228 R6 2.05363 -0.00001 0.00013 -0.00023 -0.00009 2.05353 R7 2.04778 0.00000 0.00013 -0.00015 -0.00002 2.04776 R8 2.93398 0.00030 -0.00027 0.00124 0.00097 2.93495 R9 2.04918 -0.00002 0.00011 -0.00018 -0.00007 2.04911 R10 2.05463 -0.00005 0.00017 -0.00036 -0.00019 2.05443 R11 2.85123 -0.00022 -0.00023 -0.00015 -0.00038 2.85085 R12 2.03165 -0.00002 0.00011 -0.00021 -0.00011 2.03155 R13 2.48716 0.00024 -0.00026 0.00084 0.00058 2.48774 R14 2.03111 -0.00001 0.00003 -0.00005 -0.00002 2.03109 R15 2.02856 0.00001 0.00004 -0.00003 0.00001 2.02857 A1 2.03140 -0.00004 -0.00036 0.00027 -0.00009 2.03131 A2 2.12635 0.00003 0.00018 -0.00008 0.00010 2.12645 A3 2.12544 0.00001 0.00018 -0.00020 -0.00002 2.12542 A4 2.08840 0.00005 -0.00005 0.00043 0.00038 2.08878 A5 2.18207 0.00001 0.00042 -0.00058 -0.00016 2.18191 A6 2.01268 -0.00007 -0.00037 0.00018 -0.00019 2.01249 A7 1.90348 0.00003 0.00013 -0.00023 -0.00010 1.90338 A8 1.92445 0.00001 -0.00006 0.00019 0.00014 1.92459 A9 1.95258 -0.00005 0.00006 -0.00010 -0.00003 1.95255 A10 1.88281 -0.00002 -0.00041 0.00042 0.00002 1.88283 A11 1.89321 0.00000 0.00012 -0.00041 -0.00029 1.89292 A12 1.90574 0.00003 0.00014 0.00012 0.00026 1.90600 A13 1.90812 0.00004 0.00029 -0.00051 -0.00023 1.90790 A14 1.89617 0.00001 0.00001 0.00027 0.00028 1.89645 A15 1.95083 -0.00004 0.00041 -0.00042 -0.00001 1.95082 A16 1.87666 -0.00001 -0.00039 0.00056 0.00017 1.87683 A17 1.91571 -0.00004 0.00011 -0.00083 -0.00071 1.91499 A18 1.91476 0.00003 -0.00046 0.00098 0.00052 1.91528 A19 2.01716 -0.00010 -0.00053 0.00026 -0.00026 2.01690 A20 2.17346 0.00001 0.00046 -0.00068 -0.00021 2.17325 A21 2.09241 0.00009 0.00008 0.00045 0.00053 2.09294 A22 2.12848 0.00003 0.00025 -0.00017 0.00008 2.12856 A23 2.12520 0.00003 0.00012 -0.00002 0.00009 2.12529 A24 2.02951 -0.00006 -0.00037 0.00020 -0.00018 2.02933 D1 0.00432 0.00000 0.00006 -0.00153 -0.00147 0.00285 D2 3.13703 0.00008 0.00126 0.00192 0.00318 3.14021 D3 -3.13819 -0.00014 -0.00074 -0.00463 -0.00537 3.13962 D4 -0.00549 -0.00006 0.00046 -0.00118 -0.00073 -0.00621 D5 2.14450 -0.00003 -0.00070 -0.00274 -0.00345 2.14105 D6 0.08013 -0.00003 -0.00025 -0.00324 -0.00349 0.07664 D7 -2.04433 -0.00005 -0.00043 -0.00347 -0.00390 -2.04822 D8 -1.00564 0.00004 0.00045 0.00057 0.00102 -1.00461 D9 -3.07000 0.00004 0.00090 0.00008 0.00098 -3.06902 D10 1.08873 0.00003 0.00072 -0.00015 0.00057 1.08930 D11 -2.97531 -0.00003 -0.00162 -0.00051 -0.00213 -2.97744 D12 -0.93204 -0.00001 -0.00192 0.00003 -0.00190 -0.93393 D13 1.18327 0.00001 -0.00223 0.00116 -0.00107 1.18220 D14 -0.87495 -0.00003 -0.00134 -0.00112 -0.00247 -0.87742 D15 1.16832 -0.00001 -0.00165 -0.00059 -0.00223 1.16609 D16 -2.99956 0.00002 -0.00196 0.00055 -0.00140 -3.00096 D17 1.17269 -0.00003 -0.00169 -0.00078 -0.00247 1.17022 D18 -3.06722 -0.00001 -0.00199 -0.00024 -0.00223 -3.06945 D19 -0.95192 0.00001 -0.00230 0.00090 -0.00140 -0.95332 D20 -1.01743 -0.00003 0.00346 -0.00161 0.00185 -1.01558 D21 2.10524 0.00003 0.00506 0.00067 0.00574 2.11098 D22 -3.13766 -0.00003 0.00274 -0.00011 0.00263 -3.13502 D23 -0.01499 0.00003 0.00435 0.00217 0.00652 -0.00847 D24 1.08707 -0.00002 0.00343 -0.00088 0.00255 1.08962 D25 -2.07345 0.00005 0.00503 0.00140 0.00644 -2.06701 D26 0.01244 0.00000 -0.00101 -0.00032 -0.00133 0.01110 D27 -3.12893 -0.00011 -0.00182 -0.00216 -0.00398 -3.13291 D28 3.13434 0.00007 0.00066 0.00204 0.00271 3.13705 D29 -0.00703 -0.00004 -0.00015 0.00021 0.00006 -0.00697 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.013752 0.001800 NO RMS Displacement 0.003553 0.001200 NO Predicted change in Energy=-1.906813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.752440 -0.934788 -0.944259 2 1 0 -5.509811 -1.971515 -0.807825 3 1 0 -5.994544 -0.628786 -1.945359 4 6 0 -5.758437 -0.084788 0.061155 5 1 0 -5.511929 -0.428696 1.051819 6 6 0 -6.086127 1.384459 -0.048860 7 1 0 -6.916317 1.613395 0.613900 8 1 0 -6.391271 1.626365 -1.060106 9 6 0 -4.879253 2.277762 0.348145 10 1 0 -5.204066 3.310102 0.415736 11 1 0 -4.534046 1.977765 1.334426 12 6 0 -3.748427 2.163811 -0.643891 13 1 0 -3.356929 1.173181 -0.789192 14 6 0 -3.249014 3.173606 -1.325035 15 1 0 -3.618171 4.176303 -1.208699 16 1 0 -2.447692 3.040730 -2.026868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073446 0.000000 3 H 1.074455 1.825341 0.000000 4 C 1.316583 2.092051 2.092314 0.000000 5 H 2.073234 2.416313 3.042372 1.077244 0.000000 6 C 2.508385 3.488657 2.767355 1.509361 2.197437 7 H 3.205574 4.105014 3.525173 2.128389 2.516787 8 H 2.642164 3.712864 2.454948 2.141436 3.075182 9 C 3.571168 4.448620 3.866789 2.537118 2.867115 10 H 4.491035 5.430107 4.659879 3.458082 3.804996 11 H 3.893566 4.597626 4.436683 2.715599 2.612887 12 C 3.702378 4.497807 3.812802 3.097326 3.564613 13 H 3.194692 3.811084 3.397179 2.841270 3.255665 14 C 4.826079 5.643668 4.730849 4.340030 4.873069 15 H 5.545113 6.444739 5.410979 4.934588 5.468297 16 H 5.281869 5.998769 5.104131 5.008965 5.559206 6 7 8 9 10 6 C 0.000000 7 H 1.086682 0.000000 8 H 1.083629 1.754462 0.000000 9 C 1.553108 2.159083 2.166492 0.000000 10 H 2.168405 2.418654 2.534273 1.084342 0.000000 11 H 2.162047 2.515381 3.050664 1.087160 1.751582 12 C 2.535013 3.452611 2.728866 1.508604 2.134403 13 H 2.835710 3.851195 3.079935 2.197977 3.070863 14 C 3.588716 4.432025 3.512538 2.501949 2.621287 15 H 3.902617 4.557206 3.770192 2.760172 2.429847 16 H 4.460264 5.383265 4.299636 3.483575 3.692759 11 12 13 14 15 11 H 0.000000 12 C 2.136714 0.000000 13 H 2.557873 1.075049 0.000000 14 C 3.186547 1.316456 2.073759 0.000000 15 H 3.484233 2.094301 3.043513 1.074807 0.000000 16 H 4.096469 2.091297 2.417910 1.073471 1.824540 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.278093 -0.968574 -0.133024 2 1 0 -3.010461 -1.484112 0.458706 3 1 0 -2.047811 -1.399723 -1.089859 4 6 0 -1.697015 0.135270 0.288006 5 1 0 -1.954815 0.539139 1.252829 6 6 0 -0.659562 0.915743 -0.481881 7 1 0 -1.009935 1.935658 -0.615633 8 1 0 -0.515990 0.481773 -1.464382 9 6 0 0.703020 0.957546 0.262274 10 1 0 1.362729 1.658798 -0.236552 11 1 0 0.536886 1.325426 1.271720 12 6 0 1.353095 -0.402737 0.316312 13 1 0 0.773717 -1.175259 0.788817 14 6 0 2.539286 -0.682952 -0.181170 15 1 0 3.144341 0.062750 -0.663920 16 1 0 2.956957 -1.670230 -0.124833 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0161223 1.9281189 1.6584624 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 217.6413480690 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: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.1\gauche3_HF_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000366 -0.000134 0.000111 Ang= -0.05 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) = -231.692660768 A.U. after 9 cycles NFock= 9 Conv=0.37D-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 -0.000080208 0.000060912 0.000169678 2 1 0.000027496 0.000000259 -0.000023586 3 1 0.000076448 0.000006782 -0.000019498 4 6 -0.000127134 -0.000049493 -0.000145633 5 1 0.000075925 0.000018674 -0.000010534 6 6 0.000009080 -0.000118573 0.000050125 7 1 -0.000025432 0.000006442 0.000007973 8 1 0.000011389 0.000028827 0.000009180 9 6 0.000047316 0.000052990 -0.000149643 10 1 -0.000007533 0.000015863 0.000030576 11 1 0.000003647 -0.000022749 -0.000013845 12 6 0.000088367 0.000201328 0.000052731 13 1 -0.000030018 -0.000029610 -0.000032514 14 6 -0.000039330 -0.000171012 0.000137852 15 1 -0.000012652 -0.000008715 -0.000031177 16 1 -0.000017362 0.000008074 -0.000031684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201328 RMS 0.000071698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196776 RMS 0.000039735 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -9.73D-07 DEPred=-1.91D-06 R= 5.10D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 2.4000D+00 5.0270D-02 Trust test= 5.10D-01 RLast= 1.68D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00238 0.00297 0.01263 0.01648 Eigenvalues --- 0.02667 0.02682 0.02784 0.03779 0.04269 Eigenvalues --- 0.04536 0.05290 0.05364 0.09061 0.09553 Eigenvalues --- 0.12777 0.12893 0.15025 0.15962 0.15999 Eigenvalues --- 0.16003 0.16043 0.16058 0.20493 0.21810 Eigenvalues --- 0.22030 0.23598 0.27555 0.28566 0.30807 Eigenvalues --- 0.36635 0.37208 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37263 0.37386 0.37642 Eigenvalues --- 0.53990 0.64579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.51087334D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.61424 0.33768 0.04268 -0.00089 0.00629 Iteration 1 RMS(Cart)= 0.00200038 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02852 0.00000 0.00001 0.00000 0.00001 2.02853 R2 2.03043 0.00000 0.00001 0.00001 0.00002 2.03044 R3 2.48798 -0.00014 -0.00024 0.00005 -0.00019 2.48779 R4 2.03570 0.00000 0.00001 0.00001 0.00003 2.03572 R5 2.85228 -0.00004 0.00003 -0.00024 -0.00020 2.85208 R6 2.05353 0.00003 0.00008 -0.00002 0.00006 2.05359 R7 2.04776 -0.00001 0.00004 -0.00003 0.00002 2.04778 R8 2.93495 0.00004 -0.00044 0.00065 0.00021 2.93516 R9 2.04911 0.00002 0.00006 -0.00001 0.00005 2.04916 R10 2.05443 -0.00001 0.00013 -0.00012 0.00002 2.05445 R11 2.85085 -0.00007 0.00005 -0.00036 -0.00031 2.85054 R12 2.03155 0.00002 0.00007 -0.00003 0.00005 2.03159 R13 2.48774 -0.00020 -0.00033 0.00010 -0.00023 2.48751 R14 2.03109 -0.00001 0.00001 -0.00002 0.00000 2.03109 R15 2.02857 0.00001 0.00001 0.00001 0.00002 2.02859 A1 2.03131 -0.00002 -0.00007 -0.00012 -0.00019 2.03112 A2 2.12645 0.00002 0.00002 0.00012 0.00013 2.12658 A3 2.12542 0.00000 0.00006 0.00000 0.00006 2.12548 A4 2.08878 -0.00002 -0.00017 0.00013 -0.00004 2.08873 A5 2.18191 0.00005 0.00020 0.00004 0.00024 2.18216 A6 2.01249 -0.00003 -0.00004 -0.00017 -0.00021 2.01228 A7 1.90338 0.00001 0.00009 -0.00001 0.00009 1.90346 A8 1.92459 0.00002 -0.00009 0.00020 0.00011 1.92470 A9 1.95255 -0.00002 0.00002 -0.00005 -0.00003 1.95252 A10 1.88283 0.00000 -0.00013 0.00005 -0.00009 1.88274 A11 1.89292 0.00002 0.00018 -0.00005 0.00014 1.89306 A12 1.90600 -0.00003 -0.00008 -0.00014 -0.00022 1.90579 A13 1.90790 0.00001 0.00022 0.00000 0.00022 1.90812 A14 1.89645 -0.00001 -0.00011 -0.00009 -0.00020 1.89625 A15 1.95082 0.00000 0.00010 -0.00008 0.00002 1.95084 A16 1.87683 0.00000 -0.00018 0.00012 -0.00006 1.87677 A17 1.91499 0.00002 0.00031 -0.00005 0.00026 1.91525 A18 1.91528 -0.00002 -0.00035 0.00010 -0.00025 1.91503 A19 2.01690 -0.00003 -0.00007 -0.00020 -0.00027 2.01663 A20 2.17325 0.00005 0.00024 0.00000 0.00024 2.17349 A21 2.09294 -0.00001 -0.00019 0.00019 0.00001 2.09295 A22 2.12856 0.00000 0.00004 0.00004 0.00008 2.12864 A23 2.12529 0.00001 0.00000 0.00011 0.00011 2.12540 A24 2.02933 -0.00002 -0.00004 -0.00015 -0.00019 2.02914 D1 0.00285 0.00000 0.00059 -0.00021 0.00038 0.00323 D2 3.14021 -0.00005 -0.00074 -0.00071 -0.00146 3.13875 D3 3.13962 0.00009 0.00179 0.00035 0.00215 -3.14142 D4 -0.00621 0.00004 0.00046 -0.00014 0.00031 -0.00590 D5 2.14105 0.00003 0.00129 0.00091 0.00220 2.14325 D6 0.07664 0.00001 0.00145 0.00074 0.00219 0.07883 D7 -2.04822 0.00004 0.00160 0.00081 0.00240 -2.04582 D8 -1.00461 -0.00002 0.00001 0.00043 0.00043 -1.00418 D9 -3.06902 -0.00003 0.00017 0.00026 0.00042 -3.06860 D10 1.08930 0.00000 0.00031 0.00033 0.00064 1.08994 D11 -2.97744 0.00001 0.00014 -0.00124 -0.00110 -2.97854 D12 -0.93393 0.00000 -0.00002 -0.00114 -0.00116 -0.93510 D13 1.18220 -0.00003 -0.00047 -0.00113 -0.00160 1.18060 D14 -0.87742 0.00002 0.00039 -0.00131 -0.00092 -0.87834 D15 1.16609 0.00001 0.00023 -0.00122 -0.00099 1.16510 D16 -3.00096 -0.00002 -0.00022 -0.00120 -0.00142 -3.00238 D17 1.17022 0.00001 0.00029 -0.00136 -0.00107 1.16915 D18 -3.06945 0.00000 0.00013 -0.00127 -0.00113 -3.07059 D19 -0.95332 -0.00003 -0.00031 -0.00125 -0.00157 -0.95489 D20 -1.01558 0.00003 -0.00024 0.00043 0.00019 -1.01538 D21 2.11098 0.00000 -0.00120 -0.00007 -0.00127 2.10971 D22 -3.13502 0.00001 -0.00079 0.00051 -0.00028 -3.13530 D23 -0.00847 -0.00003 -0.00176 0.00002 -0.00174 -0.01021 D24 1.08962 0.00001 -0.00054 0.00033 -0.00022 1.08940 D25 -2.06701 -0.00003 -0.00151 -0.00017 -0.00168 -2.06869 D26 0.01110 -0.00001 0.00027 -0.00005 0.00022 0.01133 D27 -3.13291 0.00005 0.00094 0.00030 0.00125 -3.13167 D28 3.13705 -0.00005 -0.00073 -0.00057 -0.00130 3.13575 D29 -0.00697 0.00001 -0.00006 -0.00021 -0.00028 -0.00725 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006128 0.001800 NO RMS Displacement 0.002001 0.001200 NO Predicted change in Energy=-4.763883D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.751059 -0.933359 -0.945114 2 1 0 -5.507107 -1.969896 -0.809546 3 1 0 -5.991301 -0.626543 -1.946424 4 6 0 -5.758961 -0.084309 0.060959 5 1 0 -5.512341 -0.428713 1.051438 6 6 0 -6.086794 1.384879 -0.047938 7 1 0 -6.916676 1.613427 0.615397 8 1 0 -6.392495 1.627525 -1.058849 9 6 0 -4.879574 2.278043 0.348755 10 1 0 -5.203909 3.310572 0.416176 11 1 0 -4.534545 1.978095 1.335122 12 6 0 -3.748708 2.163063 -0.642869 13 1 0 -3.357847 1.172046 -0.787414 14 6 0 -3.249532 3.171722 -1.325630 15 1 0 -3.618806 4.174570 -1.211004 16 1 0 -2.448816 3.037786 -2.027970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073452 0.000000 3 H 1.074465 1.825249 0.000000 4 C 1.316484 2.092044 2.092268 0.000000 5 H 2.073131 2.416306 3.042321 1.077258 0.000000 6 C 2.508361 3.488639 2.767524 1.509254 2.197212 7 H 3.206240 4.105795 3.526572 2.128383 2.516471 8 H 2.642443 3.713153 2.455518 2.141427 3.075077 9 C 3.570250 4.447521 3.865282 2.537095 2.867174 10 H 4.490372 5.429334 4.658621 3.458248 3.805384 11 H 3.893064 4.596968 4.435631 2.715915 2.613290 12 C 3.699810 4.494564 3.809250 3.096316 3.563479 13 H 3.191405 3.806785 3.393127 2.839632 3.253560 14 C 4.822253 5.639080 4.725411 4.338387 4.871744 15 H 5.541493 6.440599 5.405578 4.933174 5.467572 16 H 5.277062 5.992878 5.097368 5.006812 5.557388 6 7 8 9 10 6 C 0.000000 7 H 1.086715 0.000000 8 H 1.083638 1.754441 0.000000 9 C 1.553218 2.159304 2.166437 0.000000 10 H 2.168682 2.419414 2.533986 1.084369 0.000000 11 H 2.161998 2.515062 3.050569 1.087168 1.751572 12 C 2.534987 3.452731 2.729368 1.508442 2.134470 13 H 2.835362 3.850709 3.080621 2.197672 3.070809 14 C 3.588225 4.432134 3.511970 2.501852 2.621594 15 H 3.902059 4.557537 3.768812 2.760290 2.430383 16 H 4.459542 5.383118 4.298911 3.483478 3.693075 11 12 13 14 15 11 H 0.000000 12 C 2.136399 0.000000 13 H 2.557243 1.075073 0.000000 14 C 3.186786 1.316333 2.073672 0.000000 15 H 3.485088 2.094233 3.043465 1.074805 0.000000 16 H 4.096780 2.091259 2.417913 1.073484 1.824442 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275838 -0.969740 -0.133067 2 1 0 -3.007114 -1.486570 0.458897 3 1 0 -2.043790 -1.401716 -1.089114 4 6 0 -1.696833 0.135283 0.287419 5 1 0 -1.954986 0.538781 1.252318 6 6 0 -0.659781 0.916678 -0.481861 7 1 0 -1.010525 1.936586 -0.614968 8 1 0 -0.515915 0.483520 -1.464687 9 6 0 0.702935 0.958287 0.262290 10 1 0 1.362963 1.659303 -0.236504 11 1 0 0.536710 1.326412 1.271640 12 6 0 1.352349 -0.402101 0.317085 13 1 0 0.772344 -1.173974 0.789936 14 6 0 2.537683 -0.683717 -0.181322 15 1 0 3.142863 0.060964 -0.665484 16 1 0 2.954356 -1.671448 -0.125295 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0066237 1.9303917 1.6596484 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 217.6652639760 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: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.1\gauche3_HF_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 0.000023 -0.000067 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) = -231.692661195 A.U. after 8 cycles NFock= 8 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 0.000013738 0.000005397 0.000015084 2 1 -0.000011285 -0.000001102 0.000002389 3 1 -0.000001217 0.000001813 0.000000220 4 6 0.000018342 -0.000001349 -0.000005967 5 1 -0.000000563 -0.000007512 -0.000003121 6 6 -0.000040567 -0.000017601 -0.000008317 7 1 0.000008687 0.000016648 -0.000000089 8 1 0.000009828 0.000010049 0.000004146 9 6 0.000025892 0.000022763 0.000001710 10 1 -0.000020177 -0.000011469 0.000009913 11 1 -0.000009116 -0.000010653 0.000002664 12 6 -0.000000716 0.000021159 -0.000033746 13 1 0.000014629 0.000005214 -0.000000772 14 6 -0.000010502 -0.000032867 0.000007784 15 1 0.000000773 -0.000000029 0.000004497 16 1 0.000002251 -0.000000460 0.000003603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040567 RMS 0.000013515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036634 RMS 0.000008687 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -4.27D-07 DEPred=-4.76D-07 R= 8.96D-01 Trust test= 8.96D-01 RLast= 6.99D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00237 0.00343 0.01262 0.01676 Eigenvalues --- 0.02663 0.02689 0.02773 0.03852 0.04310 Eigenvalues --- 0.04689 0.05304 0.05372 0.08986 0.09260 Eigenvalues --- 0.12695 0.12980 0.15127 0.15972 0.15997 Eigenvalues --- 0.16003 0.16047 0.16249 0.20350 0.21838 Eigenvalues --- 0.22032 0.23396 0.28194 0.28672 0.30786 Eigenvalues --- 0.36612 0.37215 0.37229 0.37230 0.37230 Eigenvalues --- 0.37232 0.37240 0.37261 0.37418 0.37625 Eigenvalues --- 0.53977 0.63359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.38485116D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.73081 0.16218 0.09461 0.01286 -0.00046 Iteration 1 RMS(Cart)= 0.00057743 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R2 2.03044 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.48779 -0.00002 -0.00001 -0.00001 -0.00003 2.48777 R4 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R5 2.85208 0.00001 0.00007 -0.00005 0.00002 2.85209 R6 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05359 R7 2.04778 0.00000 0.00000 -0.00002 -0.00002 2.04776 R8 2.93516 0.00000 -0.00016 0.00017 0.00001 2.93517 R9 2.04916 0.00000 0.00000 -0.00001 -0.00001 2.04915 R10 2.05445 0.00000 0.00003 -0.00003 0.00000 2.05445 R11 2.85054 0.00002 0.00008 -0.00006 0.00002 2.85056 R12 2.03159 0.00000 0.00001 0.00000 0.00000 2.03160 R13 2.48751 -0.00004 -0.00002 -0.00003 -0.00006 2.48745 R14 2.03109 0.00000 0.00000 -0.00001 0.00000 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 2.03112 0.00000 0.00003 -0.00002 0.00001 2.03113 A2 2.12658 0.00000 -0.00003 0.00004 0.00001 2.12659 A3 2.12548 0.00000 0.00000 -0.00001 -0.00001 2.12547 A4 2.08873 -0.00001 -0.00004 -0.00001 -0.00005 2.08868 A5 2.18216 0.00000 -0.00001 0.00002 0.00002 2.18217 A6 2.01228 0.00001 0.00005 -0.00001 0.00003 2.01232 A7 1.90346 0.00001 0.00000 0.00009 0.00009 1.90355 A8 1.92470 0.00001 -0.00005 0.00016 0.00011 1.92481 A9 1.95252 -0.00001 0.00000 -0.00007 -0.00006 1.95246 A10 1.88274 0.00000 -0.00001 0.00004 0.00003 1.88277 A11 1.89306 -0.00001 0.00003 -0.00011 -0.00007 1.89298 A12 1.90579 -0.00001 0.00003 -0.00012 -0.00009 1.90570 A13 1.90812 -0.00002 0.00002 -0.00012 -0.00010 1.90801 A14 1.89625 -0.00001 0.00003 -0.00012 -0.00010 1.89615 A15 1.95084 0.00000 -0.00001 -0.00002 -0.00002 1.95082 A16 1.87677 0.00000 -0.00004 0.00005 0.00002 1.87679 A17 1.91525 0.00001 0.00002 0.00013 0.00015 1.91540 A18 1.91503 0.00001 -0.00003 0.00008 0.00005 1.91508 A19 2.01663 0.00001 0.00005 0.00000 0.00004 2.01668 A20 2.17349 0.00000 0.00001 0.00001 0.00002 2.17351 A21 2.09295 -0.00001 -0.00006 -0.00001 -0.00007 2.09288 A22 2.12864 0.00000 -0.00001 0.00000 -0.00002 2.12862 A23 2.12540 0.00000 -0.00003 0.00003 0.00000 2.12541 A24 2.02914 0.00000 0.00004 -0.00003 0.00001 2.02915 D1 0.00323 0.00001 0.00005 0.00012 0.00017 0.00340 D2 3.13875 0.00001 0.00017 0.00012 0.00029 3.13904 D3 -3.14142 0.00000 -0.00009 0.00011 0.00002 -3.14140 D4 -0.00590 0.00000 0.00003 0.00011 0.00014 -0.00576 D5 2.14325 0.00001 -0.00015 0.00044 0.00029 2.14354 D6 0.07883 -0.00001 -0.00010 0.00024 0.00014 0.07897 D7 -2.04582 0.00000 -0.00011 0.00032 0.00022 -2.04560 D8 -1.00418 0.00001 -0.00004 0.00045 0.00041 -1.00377 D9 -3.06860 -0.00001 0.00001 0.00025 0.00026 -3.06834 D10 1.08994 0.00000 0.00000 0.00033 0.00034 1.09027 D11 -2.97854 0.00001 0.00042 0.00049 0.00091 -2.97764 D12 -0.93510 0.00000 0.00040 0.00041 0.00082 -0.93428 D13 1.18060 0.00000 0.00038 0.00042 0.00081 1.18141 D14 -0.87834 0.00001 0.00044 0.00049 0.00093 -0.87741 D15 1.16510 0.00000 0.00043 0.00041 0.00084 1.16594 D16 -3.00238 0.00001 0.00041 0.00042 0.00083 -3.00155 D17 1.16915 0.00001 0.00046 0.00041 0.00087 1.17002 D18 -3.07059 -0.00001 0.00044 0.00034 0.00078 -3.06981 D19 -0.95489 0.00000 0.00042 0.00035 0.00077 -0.95412 D20 -1.01538 -0.00001 -0.00071 -0.00002 -0.00073 -1.01611 D21 2.10971 0.00000 -0.00064 0.00007 -0.00056 2.10915 D22 -3.13530 0.00000 -0.00074 0.00006 -0.00068 -3.13599 D23 -0.01021 0.00001 -0.00067 0.00015 -0.00052 -0.01073 D24 1.08940 -0.00001 -0.00069 -0.00013 -0.00082 1.08858 D25 -2.06869 -0.00001 -0.00063 -0.00003 -0.00066 -2.06935 D26 0.01133 0.00000 0.00008 -0.00009 0.00000 0.01132 D27 -3.13167 -0.00001 -0.00001 -0.00010 -0.00012 -3.13179 D28 3.13575 0.00001 0.00016 0.00001 0.00017 3.13591 D29 -0.00725 0.00000 0.00006 -0.00001 0.00005 -0.00720 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001913 0.001800 NO RMS Displacement 0.000577 0.001200 YES Predicted change in Energy=-3.431334D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.751024 -0.933466 -0.944900 2 1 0 -5.507651 -1.970101 -0.809055 3 1 0 -5.990534 -0.626658 -1.946389 4 6 0 -5.759258 -0.084316 0.061068 5 1 0 -5.513354 -0.428749 1.051715 6 6 0 -6.086680 1.384950 -0.048132 7 1 0 -6.916659 1.613907 0.614933 8 1 0 -6.391932 1.627667 -1.059153 9 6 0 -4.879300 2.277783 0.348842 10 1 0 -5.203635 3.310263 0.416910 11 1 0 -4.534228 1.977215 1.335005 12 6 0 -3.748599 2.163165 -0.643029 13 1 0 -3.357383 1.172297 -0.787650 14 6 0 -3.249806 3.171962 -1.325808 15 1 0 -3.619303 4.174709 -1.211033 16 1 0 -2.449128 3.038280 -2.028240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073451 0.000000 3 H 1.074465 1.825252 0.000000 4 C 1.316470 2.092034 2.092249 0.000000 5 H 2.073088 2.416250 3.042284 1.077257 0.000000 6 C 2.508368 3.488645 2.767524 1.509262 2.197241 7 H 3.206382 4.105868 3.526784 2.128451 2.516443 8 H 2.642578 3.713279 2.455665 2.141508 3.075143 9 C 3.570124 4.447479 3.865062 2.537056 2.867292 10 H 4.490367 5.429333 4.658728 3.458108 3.805143 11 H 3.892380 4.596286 4.434921 2.715424 2.612968 12 C 3.699994 4.495077 3.808955 3.096720 3.564342 13 H 3.191940 3.807726 3.392993 2.840494 3.254968 14 C 4.822418 5.639655 4.725063 4.338678 4.872513 15 H 5.541526 6.440973 5.405240 4.933249 5.468023 16 H 5.277396 5.993735 5.097061 5.007273 5.558407 6 7 8 9 10 6 C 0.000000 7 H 1.086711 0.000000 8 H 1.083629 1.754449 0.000000 9 C 1.553225 2.159251 2.166369 0.000000 10 H 2.168609 2.418944 2.534155 1.084362 0.000000 11 H 2.161933 2.515248 3.050449 1.087167 1.751576 12 C 2.534984 3.452644 2.728942 1.508453 2.134580 13 H 2.835696 3.851065 3.080514 2.197714 3.070914 14 C 3.587997 4.431684 3.511254 2.501851 2.621763 15 H 3.901672 4.556799 3.768018 2.760277 2.430550 16 H 4.459385 5.382753 4.298217 3.483477 3.693243 11 12 13 14 15 11 H 0.000000 12 C 2.136448 0.000000 13 H 2.557054 1.075075 0.000000 14 C 3.187019 1.316303 2.073607 0.000000 15 H 3.485452 2.094196 3.043409 1.074804 0.000000 16 H 4.096940 2.091234 2.417826 1.073483 1.824448 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275885 -0.969757 -0.132899 2 1 0 -3.007626 -1.486070 0.458939 3 1 0 -2.043319 -1.402384 -1.088527 4 6 0 -1.697049 0.135498 0.287163 5 1 0 -1.955739 0.539612 1.251660 6 6 0 -0.659634 0.916425 -0.482120 7 1 0 -1.010092 1.936353 -0.615785 8 1 0 -0.515349 0.482848 -1.464690 9 6 0 0.702804 0.958148 0.262547 10 1 0 1.362732 1.659552 -0.235820 11 1 0 0.536018 1.325956 1.271920 12 6 0 1.352498 -0.402124 0.317191 13 1 0 0.772812 -1.174128 0.790224 14 6 0 2.537786 -0.683508 -0.181377 15 1 0 3.142754 0.061307 -0.665597 16 1 0 2.954690 -1.671140 -0.125349 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0075613 1.9302168 1.6595986 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 217.6643976375 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: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.1\gauche3_HF_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 0.000026 -0.000012 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) = -231.692661223 A.U. after 7 cycles NFock= 7 Conv=0.95D-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 0.000003503 -0.000002527 -0.000002994 2 1 0.000002346 0.000000923 -0.000000160 3 1 -0.000004525 -0.000000841 -0.000000183 4 6 -0.000002267 0.000008395 0.000000623 5 1 -0.000002237 0.000000180 0.000000206 6 6 -0.000011609 -0.000012628 -0.000003482 7 1 0.000002886 0.000001018 -0.000000383 8 1 0.000000049 -0.000002371 -0.000000428 9 6 0.000012760 0.000008690 0.000003538 10 1 -0.000001159 -0.000000736 -0.000000436 11 1 0.000001314 0.000000117 0.000000754 12 6 -0.000004021 -0.000003769 0.000006833 13 1 0.000000524 -0.000001771 0.000000182 14 6 0.000003072 0.000003442 -0.000003974 15 1 0.000000558 0.000002072 0.000000521 16 1 -0.000001194 -0.000000194 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012760 RMS 0.000004177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015463 RMS 0.000002627 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -2.83D-08 DEPred=-3.43D-08 R= 8.25D-01 Trust test= 8.25D-01 RLast= 3.13D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00246 0.00360 0.01263 0.01693 Eigenvalues --- 0.02669 0.02690 0.02983 0.03852 0.04308 Eigenvalues --- 0.04693 0.05315 0.05371 0.08796 0.09130 Eigenvalues --- 0.12705 0.12886 0.15086 0.15967 0.15996 Eigenvalues --- 0.16004 0.16054 0.16249 0.20367 0.21844 Eigenvalues --- 0.22037 0.23238 0.28358 0.28665 0.30949 Eigenvalues --- 0.36628 0.37209 0.37223 0.37229 0.37230 Eigenvalues --- 0.37232 0.37235 0.37267 0.37406 0.37640 Eigenvalues --- 0.54059 0.64796 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.05149251D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96373 0.05828 -0.00759 -0.01289 -0.00152 Iteration 1 RMS(Cart)= 0.00008719 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R2 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.48777 0.00000 0.00000 0.00000 0.00000 2.48777 R4 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R5 2.85209 -0.00001 -0.00001 -0.00002 -0.00002 2.85207 R6 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 R7 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R8 2.93517 0.00002 0.00002 0.00004 0.00006 2.93523 R9 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R10 2.05445 0.00000 0.00000 0.00001 0.00000 2.05445 R11 2.85056 0.00000 -0.00001 0.00000 -0.00001 2.85055 R12 2.03160 0.00000 0.00000 0.00001 0.00000 2.03160 R13 2.48745 0.00001 0.00001 0.00000 0.00001 2.48746 R14 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 2.03113 0.00000 0.00000 0.00000 0.00000 2.03113 A2 2.12659 0.00000 0.00000 0.00000 0.00000 2.12658 A3 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A4 2.08868 0.00000 0.00001 -0.00001 0.00000 2.08868 A5 2.18217 0.00000 0.00000 0.00001 0.00001 2.18218 A6 2.01232 0.00000 0.00000 0.00000 -0.00001 2.01231 A7 1.90355 0.00000 0.00000 0.00003 0.00003 1.90358 A8 1.92481 0.00000 0.00000 -0.00001 -0.00001 1.92480 A9 1.95246 0.00000 0.00000 -0.00002 -0.00002 1.95244 A10 1.88277 0.00000 0.00000 0.00001 0.00002 1.88279 A11 1.89298 0.00000 0.00000 -0.00002 -0.00003 1.89296 A12 1.90570 0.00000 0.00000 0.00000 0.00001 1.90570 A13 1.90801 0.00000 0.00000 -0.00002 -0.00002 1.90799 A14 1.89615 0.00000 0.00000 -0.00001 0.00000 1.89615 A15 1.95082 0.00000 0.00000 -0.00001 -0.00001 1.95081 A16 1.87679 0.00000 0.00000 0.00000 0.00001 1.87679 A17 1.91540 0.00000 -0.00001 0.00004 0.00003 1.91543 A18 1.91508 0.00000 0.00000 -0.00001 0.00000 1.91508 A19 2.01668 0.00000 0.00000 0.00000 0.00000 2.01668 A20 2.17351 0.00000 0.00000 0.00001 0.00001 2.17352 A21 2.09288 0.00000 0.00001 -0.00002 -0.00001 2.09287 A22 2.12862 0.00000 0.00000 0.00000 0.00000 2.12863 A23 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A24 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 D1 0.00340 0.00000 -0.00002 -0.00002 -0.00004 0.00336 D2 3.13904 0.00000 -0.00001 -0.00007 -0.00008 3.13897 D3 -3.14140 0.00000 -0.00002 -0.00009 -0.00011 -3.14151 D4 -0.00576 0.00000 -0.00001 -0.00013 -0.00015 -0.00590 D5 2.14354 0.00000 -0.00002 -0.00004 -0.00006 2.14348 D6 0.07897 0.00000 -0.00002 -0.00007 -0.00009 0.07888 D7 -2.04560 0.00000 -0.00002 -0.00006 -0.00008 -2.04569 D8 -1.00377 0.00000 -0.00001 -0.00009 -0.00010 -1.00387 D9 -3.06834 0.00000 -0.00001 -0.00012 -0.00013 -3.06847 D10 1.09027 0.00000 -0.00002 -0.00011 -0.00012 1.09015 D11 -2.97764 0.00000 -0.00008 0.00002 -0.00006 -2.97769 D12 -0.93428 0.00000 -0.00007 0.00001 -0.00006 -0.93434 D13 1.18141 0.00000 -0.00006 -0.00001 -0.00007 1.18134 D14 -0.87741 0.00000 -0.00008 0.00003 -0.00005 -0.87746 D15 1.16594 0.00000 -0.00008 0.00002 -0.00005 1.16589 D16 -3.00155 0.00000 -0.00007 0.00000 -0.00006 -3.00161 D17 1.17002 0.00000 -0.00008 0.00004 -0.00004 1.16998 D18 -3.06981 0.00000 -0.00007 0.00003 -0.00004 -3.06985 D19 -0.95412 0.00000 -0.00007 0.00001 -0.00005 -0.95417 D20 -1.01611 0.00000 0.00011 -0.00010 0.00001 -1.01610 D21 2.10915 0.00000 0.00011 -0.00014 -0.00002 2.10912 D22 -3.13599 0.00000 0.00011 -0.00009 0.00002 -3.13597 D23 -0.01073 0.00000 0.00012 -0.00013 -0.00001 -0.01074 D24 1.08858 0.00000 0.00011 -0.00012 0.00000 1.08857 D25 -2.06935 0.00000 0.00012 -0.00016 -0.00004 -2.06939 D26 0.01132 0.00000 -0.00001 0.00007 0.00005 0.01138 D27 -3.13179 0.00000 -0.00001 0.00007 0.00005 -3.13173 D28 3.13591 0.00000 -0.00001 0.00003 0.00002 3.13594 D29 -0.00720 0.00000 -0.00001 0.00003 0.00002 -0.00717 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-1.642666D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5093 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5085 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.375 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8444 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7804 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6726 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0293 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.2973 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.0654 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.2835 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.8676 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8748 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.4599 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.1883 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3211 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6415 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7737 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5319 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7443 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7262 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5472 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.5331 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9132 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9612 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.777 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2618 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1948 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.854 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9891 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.3299 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.8156 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 4.5244 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -117.2044 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.5119 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -175.8031 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 62.4681 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -170.6059 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -53.5304 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6898 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -50.2719 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 66.8036 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -171.9762 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 67.0375 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -175.887 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -54.6668 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -58.2188 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 120.8453 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -179.6789 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -0.6147 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 62.3709 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -118.565 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.6488 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.4382 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.6747 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.4124 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.751024 -0.933466 -0.944900 2 1 0 -5.507651 -1.970101 -0.809055 3 1 0 -5.990534 -0.626658 -1.946389 4 6 0 -5.759258 -0.084316 0.061068 5 1 0 -5.513354 -0.428749 1.051715 6 6 0 -6.086680 1.384950 -0.048132 7 1 0 -6.916659 1.613907 0.614933 8 1 0 -6.391932 1.627667 -1.059153 9 6 0 -4.879300 2.277783 0.348842 10 1 0 -5.203635 3.310263 0.416910 11 1 0 -4.534228 1.977215 1.335005 12 6 0 -3.748599 2.163165 -0.643029 13 1 0 -3.357383 1.172297 -0.787650 14 6 0 -3.249806 3.171962 -1.325808 15 1 0 -3.619303 4.174709 -1.211033 16 1 0 -2.449128 3.038280 -2.028240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073451 0.000000 3 H 1.074465 1.825252 0.000000 4 C 1.316470 2.092034 2.092249 0.000000 5 H 2.073088 2.416250 3.042284 1.077257 0.000000 6 C 2.508368 3.488645 2.767524 1.509262 2.197241 7 H 3.206382 4.105868 3.526784 2.128451 2.516443 8 H 2.642578 3.713279 2.455665 2.141508 3.075143 9 C 3.570124 4.447479 3.865062 2.537056 2.867292 10 H 4.490367 5.429333 4.658728 3.458108 3.805143 11 H 3.892380 4.596286 4.434921 2.715424 2.612968 12 C 3.699994 4.495077 3.808955 3.096720 3.564342 13 H 3.191940 3.807726 3.392993 2.840494 3.254968 14 C 4.822418 5.639655 4.725063 4.338678 4.872513 15 H 5.541526 6.440973 5.405240 4.933249 5.468023 16 H 5.277396 5.993735 5.097061 5.007273 5.558407 6 7 8 9 10 6 C 0.000000 7 H 1.086711 0.000000 8 H 1.083629 1.754449 0.000000 9 C 1.553225 2.159251 2.166369 0.000000 10 H 2.168609 2.418944 2.534155 1.084362 0.000000 11 H 2.161933 2.515248 3.050449 1.087167 1.751576 12 C 2.534984 3.452644 2.728942 1.508453 2.134580 13 H 2.835696 3.851065 3.080514 2.197714 3.070914 14 C 3.587997 4.431684 3.511254 2.501851 2.621763 15 H 3.901672 4.556799 3.768018 2.760277 2.430550 16 H 4.459385 5.382753 4.298217 3.483477 3.693243 11 12 13 14 15 11 H 0.000000 12 C 2.136448 0.000000 13 H 2.557054 1.075075 0.000000 14 C 3.187019 1.316303 2.073607 0.000000 15 H 3.485452 2.094196 3.043409 1.074804 0.000000 16 H 4.096940 2.091234 2.417826 1.073483 1.824448 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275885 -0.969757 -0.132899 2 1 0 -3.007626 -1.486070 0.458939 3 1 0 -2.043319 -1.402384 -1.088527 4 6 0 -1.697049 0.135498 0.287163 5 1 0 -1.955739 0.539612 1.251660 6 6 0 -0.659634 0.916425 -0.482120 7 1 0 -1.010092 1.936353 -0.615785 8 1 0 -0.515349 0.482848 -1.464690 9 6 0 0.702804 0.958148 0.262547 10 1 0 1.362732 1.659552 -0.235820 11 1 0 0.536018 1.325956 1.271920 12 6 0 1.352498 -0.402124 0.317191 13 1 0 0.772812 -1.174128 0.790224 14 6 0 2.537786 -0.683508 -0.181377 15 1 0 3.142754 0.061307 -0.665597 16 1 0 2.954690 -1.671140 -0.125349 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0075613 1.9302168 1.6595986 ********************************************************************** 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 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35808 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01303 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08678 1.10366 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17225 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40321 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53737 1.59661 1.63879 1.66023 Alpha virt. eigenvalues -- 1.73924 1.77062 2.01321 2.08157 2.33005 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195651 0.395994 0.399408 0.541975 -0.041058 -0.078900 2 H 0.395994 0.466344 -0.021370 -0.051578 -0.002096 0.002579 3 H 0.399408 -0.021370 0.464953 -0.054379 0.002299 -0.001786 4 C 0.541975 -0.051578 -0.054379 5.288887 0.397756 0.270170 5 H -0.041058 -0.002096 0.002299 0.397756 0.460404 -0.040629 6 C -0.078900 0.002579 -0.001786 0.270170 -0.040629 5.455955 7 H 0.001060 -0.000063 0.000055 -0.048693 -0.000655 0.386853 8 H 0.001849 0.000054 0.002247 -0.048851 0.002209 0.388730 9 C 0.000615 -0.000071 0.000001 -0.091477 0.000038 0.248845 10 H -0.000048 0.000001 0.000000 0.003525 -0.000037 -0.037510 11 H 0.000180 0.000000 0.000006 -0.001455 0.001978 -0.048720 12 C 0.000109 0.000002 0.000066 -0.000168 0.000154 -0.090470 13 H 0.001674 0.000035 0.000050 0.004259 0.000078 -0.001726 14 C 0.000054 0.000000 0.000004 0.000198 0.000000 0.000540 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000012 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001060 0.001849 0.000615 -0.000048 0.000180 0.000109 2 H -0.000063 0.000054 -0.000071 0.000001 0.000000 0.000002 3 H 0.000055 0.002247 0.000001 0.000000 0.000006 0.000066 4 C -0.048693 -0.048851 -0.091477 0.003525 -0.001455 -0.000168 5 H -0.000655 0.002209 0.000038 -0.000037 0.001978 0.000154 6 C 0.386853 0.388730 0.248845 -0.037510 -0.048720 -0.090470 7 H 0.503826 -0.021921 -0.044836 -0.002192 -0.000457 0.004085 8 H -0.021921 0.489418 -0.041347 -0.000745 0.003158 -0.000314 9 C -0.044836 -0.041347 5.462629 0.393966 0.383746 0.265663 10 H -0.002192 -0.000745 0.393966 0.491672 -0.023284 -0.050609 11 H -0.000457 0.003158 0.383746 -0.023284 0.514260 -0.048370 12 C 0.004085 -0.000314 0.265663 -0.050609 -0.048370 5.290712 13 H 0.000020 0.000339 -0.039530 0.002173 -0.000048 0.394986 14 C -0.000026 0.000863 -0.080362 0.001973 0.000664 0.544566 15 H -0.000001 0.000046 -0.001840 0.002396 0.000083 -0.054820 16 H 0.000001 -0.000011 0.002671 0.000058 -0.000066 -0.051774 13 14 15 16 1 C 0.001674 0.000054 0.000000 0.000000 2 H 0.000035 0.000000 0.000000 0.000000 3 H 0.000050 0.000004 0.000000 0.000000 4 C 0.004259 0.000198 -0.000001 0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001726 0.000540 0.000012 -0.000070 7 H 0.000020 -0.000026 -0.000001 0.000001 8 H 0.000339 0.000863 0.000046 -0.000011 9 C -0.039530 -0.080362 -0.001840 0.002671 10 H 0.002173 0.001973 0.002396 0.000058 11 H -0.000048 0.000664 0.000083 -0.000066 12 C 0.394986 0.544566 -0.054820 -0.051774 13 H 0.441876 -0.038969 0.002189 -0.001941 14 C -0.038969 5.195734 0.399798 0.396778 15 H 0.002189 0.399798 0.472545 -0.021972 16 H -0.001941 0.396778 -0.021972 0.467843 Mulliken charges: 1 1 C -0.418565 2 H 0.210167 3 H 0.208446 4 C -0.210171 5 H 0.219559 6 C -0.453874 7 H 0.222944 8 H 0.224275 9 C -0.458711 10 H 0.218663 11 H 0.218323 12 C -0.203820 13 H 0.234536 14 C -0.421817 15 H 0.201565 16 H 0.208480 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000048 4 C 0.009388 6 C -0.006656 9 C -0.021725 12 C 0.030716 14 C -0.011771 Electronic spatial extent (au): = 772.0302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1588 Y= 0.2968 Z= 0.0517 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0492 YY= -37.4377 ZZ= -39.2190 XY= 0.8898 XZ= -2.1014 YZ= 0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1472 YY= 1.4642 ZZ= -0.3170 XY= 0.8898 XZ= -2.1014 YZ= 0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7491 YYY= -0.4735 ZZZ= 0.0854 XYY= 0.1304 XXY= -4.9259 XXZ= -1.0519 XZZ= -4.0053 YZZ= 0.8154 YYZ= -0.1328 XYZ= -1.8099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8213 YYYY= -212.8980 ZZZZ= -90.0052 XXXY= 11.2197 XXXZ= -30.2913 YYYX= -2.8063 YYYZ= -1.4223 ZZZX= -2.5799 ZZZY= 2.9701 XXYY= -148.5278 XXZZ= -145.8728 YYZZ= -50.9601 XXYZ= -1.3000 YYXZ= 0.0223 ZZXY= 3.3526 N-N= 2.176643976375D+02 E-N=-9.735456005391D+02 KE= 2.312810714596D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RHF|3-21G|C6H10|JL8013|23-Oct-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||gauche3_ HF_3-21g||0,1|C,-5.7510235524,-0.9334656429,-0.9448996113|H,-5.5076506 597,-1.9701010466,-0.8090545386|H,-5.9905340335,-0.6266583617,-1.94638 85059|C,-5.7592583754,-0.0843163427,0.0610683516|H,-5.5133536529,-0.42 87485491,1.0517145817|C,-6.0866804168,1.3849499085,-0.04813207|H,-6.91 66585292,1.6139066348,0.6149329579|H,-6.3919319536,1.6276670486,-1.059 1525417|C,-4.8792998587,2.2777828119,0.3488421511|H,-5.2036345895,3.31 02630306,0.4169104999|H,-4.5342281425,1.9772149923,1.3350051229|C,-3.7 485990398,2.1631653159,-0.6430286008|H,-3.3573826664,1.1722968413,-0.7 876499512|C,-3.2498062927,3.1719619864,-1.3258084446|H,-3.619303252,4. 174709259,-1.211032869|H,-2.449127535,3.0382802537,-2.0282395419||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=9.500e-009|RMSF=4. 177e-006|Dipole=-0.0850316,-0.003925,0.1034783|Quadrupole=-1.6230604,0 .9485369,0.6745235,-1.200594,-0.654797,-0.1124528|PG=C01 [X(C6H10)]||@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 23 09:29:54 2015.