Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3512. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\Guache\G uachecalc2.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.11386 0.73431 0.85417 H 0.13736 1.31093 1.7198 H -1.16484 0.53349 0.85208 C 0.66277 -0.59528 0.87993 H 0.4026 -1.14328 1.76135 H 1.71375 -0.39446 0.88202 C 0.26058 1.52302 -0.41442 H 1.2342 1.41361 -0.84453 C 0.3012 -1.42517 -0.36592 H 0.0274 -0.93294 -1.27567 C -0.64304 2.35567 -0.98602 H -1.61665 2.46509 -0.55591 H -0.38287 2.90368 -1.86744 C 0.32981 -2.77892 -0.31004 H 0.07859 -3.35554 -1.17566 H 0.60361 -3.27115 0.59971 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,11) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,11) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 30.0 estimate D2E/DX2 ! ! D17 D(1,4,9,14) -150.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 150.0 estimate D2E/DX2 ! ! D19 D(5,4,9,14) -30.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -90.0 estimate D2E/DX2 ! ! D21 D(6,4,9,14) 90.0 estimate D2E/DX2 ! ! D22 D(1,7,11,12) 0.0001 estimate D2E/DX2 ! ! D23 D(1,7,11,13) 180.0 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -179.9999 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 0.0 estimate D2E/DX2 ! ! D26 D(4,9,14,15) 179.9999 estimate D2E/DX2 ! ! D27 D(4,9,14,16) -0.0002 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -0.0001 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113857 0.734308 0.854175 2 1 0 0.137360 1.310925 1.719797 3 1 0 -1.164841 0.533488 0.852082 4 6 0 0.662767 -0.595275 0.879928 5 1 0 0.402604 -1.143279 1.761351 6 1 0 1.713751 -0.394455 0.882020 7 6 0 0.260583 1.523023 -0.414416 8 1 0 1.234201 1.413607 -0.844528 9 6 0 0.301202 -1.425174 -0.365921 10 1 0 0.027398 -0.932940 -1.275667 11 6 0 -0.643036 2.355674 -0.986020 12 1 0 -1.616654 2.465092 -0.555907 13 1 0 -0.382873 2.903678 -1.867443 14 6 0 0.329808 -2.778919 -0.310036 15 1 0 0.078589 -3.355536 -1.175658 16 1 0 0.603615 -3.271152 0.599709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 3.444314 8 H 2.272510 2.790944 3.067328 2.708485 3.744306 9 C 2.514809 3.444314 2.732978 1.540000 2.148263 10 H 2.708485 3.744306 2.845902 2.272510 3.067328 11 C 2.509019 3.003658 2.640315 3.727598 4.569911 12 H 2.691159 3.096368 2.432624 4.077159 4.739981 13 H 3.490808 3.959267 3.691218 4.569911 5.492084 14 C 3.727598 4.569911 3.815302 2.509019 2.640315 15 H 4.569910 5.492083 4.558767 3.490808 3.691218 16 H 4.077159 4.739982 4.203143 2.691159 2.432625 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.545589 1.070000 0.000000 9 C 2.148263 2.948875 3.026256 0.000000 10 H 2.790944 2.613022 2.673674 1.070000 0.000000 11 C 4.075197 1.355200 2.105120 3.946000 3.368733 12 H 4.619116 2.105120 3.052261 4.341477 3.842861 13 H 4.778395 2.105120 2.425200 4.632654 3.903608 14 C 3.003658 4.303765 4.322138 1.355200 2.105120 15 H 3.959267 4.940947 4.918314 2.105120 2.425200 16 H 3.096367 4.912254 4.942714 2.105120 3.052261 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.269480 5.599001 5.935093 0.000000 15 H 5.759742 6.094067 6.314212 1.070000 0.000000 16 H 5.977445 6.258557 6.722241 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 0.692824 0.932272 -0.322322 2 1 0 1.116232 1.906204 -0.191628 3 1 0 0.677895 0.686651 -1.363642 4 6 0 -0.745134 0.919490 0.228780 5 1 0 -1.335756 1.638920 -0.298938 6 1 0 -0.730205 1.165110 1.270100 7 6 0 1.542877 -0.103171 0.437197 8 1 0 1.316252 -0.337336 1.456367 9 6 0 -1.354526 -0.482245 0.040679 10 1 0 -0.723152 -1.346037 0.052129 11 6 0 2.577954 -0.717780 -0.185248 12 1 0 2.804580 -0.483614 -1.204418 13 1 0 3.168576 -1.437210 0.342470 14 6 0 -2.690451 -0.621743 -0.139352 15 1 0 -3.113859 -1.595675 -0.270048 16 1 0 -3.321825 0.242049 -0.150799 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1949561 1.7598772 1.5583796 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 215.8553162834 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722697. 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) = -231.680690656 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 -- -11.17883 -11.17406 -11.16593 -11.16548 -11.16141 Alpha occ. eigenvalues -- -11.15727 -1.09575 -1.03809 -0.97241 -0.85530 Alpha occ. eigenvalues -- -0.77420 -0.75116 -0.64629 -0.62387 -0.61109 Alpha occ. eigenvalues -- -0.59943 -0.54921 -0.52992 -0.49958 -0.47612 Alpha occ. eigenvalues -- -0.46790 -0.35641 -0.34821 Alpha virt. eigenvalues -- 0.17124 0.18739 0.29173 0.29863 0.30381 Alpha virt. eigenvalues -- 0.31080 0.32515 0.36347 0.36723 0.37271 Alpha virt. eigenvalues -- 0.38918 0.40144 0.44990 0.48587 0.51226 Alpha virt. eigenvalues -- 0.56574 0.56869 0.86596 0.90685 0.93731 Alpha virt. eigenvalues -- 0.97794 0.98906 1.01442 1.02046 1.02742 Alpha virt. eigenvalues -- 1.06019 1.09813 1.10004 1.10640 1.15910 Alpha virt. eigenvalues -- 1.18337 1.19696 1.31018 1.32909 1.35946 Alpha virt. eigenvalues -- 1.36977 1.38035 1.40272 1.41514 1.44087 Alpha virt. eigenvalues -- 1.44840 1.51050 1.56172 1.65866 1.66399 Alpha virt. eigenvalues -- 1.74410 1.76708 2.01809 2.08726 2.24283 Alpha virt. eigenvalues -- 2.53744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.446335 0.387249 0.389456 0.248611 -0.039105 -0.046765 2 H 0.387249 0.490427 -0.021378 -0.042987 -0.001541 -0.001435 3 H 0.389456 -0.021378 0.484241 -0.042144 -0.001289 0.003274 4 C 0.248611 -0.042987 -0.042144 5.448924 0.395193 0.384550 5 H -0.039105 -0.001541 -0.001289 0.395193 0.480606 -0.021844 6 H -0.046765 -0.001435 0.003274 0.384550 -0.021844 0.502964 7 C 0.272556 -0.046075 -0.046859 -0.088569 0.003823 -0.002003 8 H -0.032774 0.001007 0.001736 -0.002099 0.000029 0.001851 9 C -0.089802 0.004117 -0.000067 0.270990 -0.045176 -0.048435 10 H -0.004335 0.000094 0.000496 -0.031507 0.001549 0.001099 11 C -0.084069 -0.001143 -0.000018 0.002681 -0.000063 0.000031 12 H -0.001363 0.000254 0.001619 0.000019 0.000001 0.000002 13 H 0.002611 -0.000058 0.000058 -0.000076 0.000001 0.000001 14 C 0.002707 -0.000049 0.000188 -0.084349 -0.000328 -0.001252 15 H -0.000074 0.000000 -0.000003 0.002630 0.000062 -0.000062 16 H 0.000004 0.000000 0.000009 -0.001385 0.001607 0.000284 7 8 9 10 11 12 1 C 0.272556 -0.032774 -0.089802 -0.004335 -0.084069 -0.001363 2 H -0.046075 0.001007 0.004117 0.000094 -0.001143 0.000254 3 H -0.046859 0.001736 -0.000067 0.000496 -0.000018 0.001619 4 C -0.088569 -0.002099 0.270990 -0.031507 0.002681 0.000019 5 H 0.003823 0.000029 -0.045176 0.001549 -0.000063 0.000001 6 H -0.002003 0.001851 -0.048435 0.001099 0.000031 0.000002 7 C 5.307826 0.397992 -0.005981 0.004838 0.537397 -0.054026 8 H 0.397992 0.443255 0.000127 0.000157 -0.038507 0.001957 9 C -0.005981 0.000127 5.311986 0.394423 -0.000387 -0.000002 10 H 0.004838 0.000157 0.394423 0.428356 0.000844 0.000012 11 C 0.537397 -0.038507 -0.000387 0.000844 5.214323 0.400032 12 H -0.054026 0.001957 -0.000002 0.000012 0.400032 0.461016 13 H -0.051294 -0.001271 -0.000002 0.000027 0.393950 -0.018763 14 C 0.000104 -0.000025 0.538754 -0.036862 0.000012 0.000000 15 H 0.000000 0.000000 -0.051284 -0.001150 0.000000 0.000000 16 H -0.000002 0.000000 -0.054627 0.001878 0.000000 0.000000 13 14 15 16 1 C 0.002611 0.002707 -0.000074 0.000004 2 H -0.000058 -0.000049 0.000000 0.000000 3 H 0.000058 0.000188 -0.000003 0.000009 4 C -0.000076 -0.084349 0.002630 -0.001385 5 H 0.000001 -0.000328 0.000062 0.001607 6 H 0.000001 -0.001252 -0.000062 0.000284 7 C -0.051294 0.000104 0.000000 -0.000002 8 H -0.001271 -0.000025 0.000000 0.000000 9 C -0.000002 0.538754 -0.051284 -0.054627 10 H 0.000027 -0.036862 -0.001150 0.001878 11 C 0.393950 0.000012 0.000000 0.000000 12 H -0.018763 0.000000 0.000000 0.000000 13 H 0.464194 0.000000 0.000000 0.000000 14 C 0.000000 5.212627 0.394393 0.400392 15 H 0.000000 0.394393 0.465251 -0.019057 16 H 0.000000 0.400392 -0.019057 0.465645 Mulliken charges: 1 1 C -0.451244 2 H 0.231518 3 H 0.230682 4 C -0.460480 5 H 0.226477 6 H 0.227743 7 C -0.229727 8 H 0.226565 9 C -0.224634 10 H 0.240081 11 C -0.425081 12 H 0.209243 13 H 0.210623 14 C -0.426312 15 H 0.209293 16 H 0.205252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010957 4 C -0.006260 7 C -0.003161 9 C 0.015448 11 C -0.005215 14 C -0.011767 Electronic spatial extent (au): = 807.1498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1073 Y= 0.3213 Z= 0.0413 Tot= 0.3413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6870 YY= -37.9281 ZZ= -39.4052 XY= -1.5013 XZ= -0.1656 YZ= -0.5361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6802 YY= 1.0786 ZZ= -0.3985 XY= -1.5013 XZ= -0.1656 YZ= -0.5361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3787 YYY= 0.4487 ZZZ= 0.7923 XYY= -2.1848 XXY= -4.2029 XXZ= -4.2056 XZZ= 6.1301 YZZ= 1.1361 YYZ= 0.2316 XYZ= -1.9323 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -835.2914 YYYY= -187.2898 ZZZZ= -79.2650 XXXY= -20.4574 XXXZ= -1.5538 YYYX= 4.5770 YYYZ= -1.5140 ZZZX= -3.4500 ZZZY= -0.6589 XXYY= -160.5271 XXZZ= -160.8945 YYZZ= -47.7220 XXYZ= -2.1739 YYXZ= 4.5381 ZZXY= -4.7563 N-N= 2.158553162834D+02 E-N=-9.698064469242D+02 KE= 2.311302372400D+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 0.023235855 -0.000101187 -0.019825508 2 1 0.001310386 0.006555814 0.009358276 3 1 -0.009116867 0.000268168 0.000984665 4 6 -0.018549684 0.001859702 -0.023848439 5 1 0.000923396 -0.006818165 0.007273379 6 1 0.010992522 0.002317380 0.001500906 7 6 -0.051808643 0.030955077 -0.005018065 8 1 0.004194961 -0.001832095 0.002493032 9 6 0.008354987 -0.054971803 0.023402003 10 1 0.000440555 0.004407715 0.000215682 11 6 0.041066052 -0.031579643 0.016250214 12 1 -0.003308474 0.002724208 -0.002983888 13 1 -0.004137336 0.003850172 -0.001437586 14 6 -0.003737576 0.053455145 -0.009118574 15 1 0.000643996 -0.005571437 0.000901192 16 1 -0.000504131 -0.005519051 -0.000147289 ------------------------------------------------------------------- Cartesian Forces: Max 0.054971803 RMS 0.018070892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042770012 RMS 0.009151993 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=-1.56859265D-02 EMin= 2.36824104D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06654504 RMS(Int)= 0.00205098 Iteration 2 RMS(Cart)= 0.00267763 RMS(Int)= 0.00018511 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00018509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01141 0.00000 0.02941 0.02941 2.05142 R2 2.02201 0.00890 0.00000 0.02295 0.02295 2.04495 R3 2.91018 0.00864 0.00000 0.02871 0.02871 2.93889 R4 2.91018 -0.00896 0.00000 -0.02977 -0.02977 2.88041 R5 2.02201 0.00926 0.00000 0.02386 0.02386 2.04587 R6 2.02201 0.01124 0.00000 0.02896 0.02896 2.05096 R7 2.91018 -0.00914 0.00000 -0.03038 -0.03038 2.87980 R8 2.02201 0.00300 0.00000 0.00774 0.00774 2.02975 R9 2.56096 -0.04277 0.00000 -0.07707 -0.07707 2.48389 R10 2.02201 0.00173 0.00000 0.00446 0.00446 2.02647 R11 2.56096 -0.04274 0.00000 -0.07701 -0.07701 2.48395 R12 2.02201 0.00209 0.00000 0.00539 0.00539 2.02739 R13 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R14 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R15 2.02201 0.00228 0.00000 0.00589 0.00589 2.02790 A1 1.91063 0.00057 0.00000 -0.02003 -0.02034 1.89029 A2 1.91063 -0.00201 0.00000 -0.00237 -0.00227 1.90837 A3 1.91063 -0.00469 0.00000 -0.02207 -0.02245 1.88819 A4 1.91063 -0.00293 0.00000 -0.00604 -0.00628 1.90436 A5 1.91063 -0.00330 0.00000 -0.00872 -0.00919 1.90144 A6 1.91063 0.01236 0.00000 0.05923 0.05900 1.96963 A7 1.91063 -0.00073 0.00000 0.00493 0.00518 1.91581 A8 1.91063 -0.00373 0.00000 -0.01109 -0.01155 1.89908 A9 1.91063 0.01166 0.00000 0.05673 0.05644 1.96707 A10 1.91063 0.00022 0.00000 -0.02310 -0.02332 1.88731 A11 1.91063 -0.00558 0.00000 -0.03035 -0.03075 1.87989 A12 1.91063 -0.00184 0.00000 0.00289 0.00248 1.91311 A13 2.09440 -0.01188 0.00000 -0.05627 -0.05629 2.03810 A14 2.09440 0.01565 0.00000 0.06638 0.06636 2.16076 A15 2.09440 -0.00377 0.00000 -0.01011 -0.01014 2.08426 A16 2.09440 -0.01138 0.00000 -0.05426 -0.05426 2.04014 A17 2.09440 0.01455 0.00000 0.06175 0.06175 2.15614 A18 2.09440 -0.00317 0.00000 -0.00749 -0.00749 2.08690 A19 2.09440 0.00275 0.00000 0.01564 0.01564 2.11004 A20 2.09440 0.00406 0.00000 0.02311 0.02311 2.11751 A21 2.09440 -0.00681 0.00000 -0.03876 -0.03876 2.05564 A22 2.09440 0.00370 0.00000 0.02107 0.02107 2.11546 A23 2.09440 0.00323 0.00000 0.01840 0.01840 2.11279 A24 2.09440 -0.00693 0.00000 -0.03947 -0.03947 2.05493 D1 1.04720 -0.00239 0.00000 -0.05914 -0.05941 0.98779 D2 -1.04720 0.00007 0.00000 -0.02707 -0.02716 -1.07436 D3 -3.14159 -0.00253 0.00000 -0.05856 -0.05852 3.08307 D4 -1.04720 -0.00006 0.00000 -0.02946 -0.02954 -1.07674 D5 3.14159 0.00240 0.00000 0.00261 0.00271 -3.13889 D6 1.04720 -0.00020 0.00000 -0.02887 -0.02866 1.01854 D7 3.14159 -0.00180 0.00000 -0.05135 -0.05148 3.09011 D8 1.04720 0.00066 0.00000 -0.01928 -0.01923 1.02796 D9 -1.04720 -0.00194 0.00000 -0.05077 -0.05060 -1.09780 D10 1.57080 0.00100 0.00000 -0.03841 -0.03861 1.53219 D11 -1.57080 0.00137 0.00000 -0.02513 -0.02545 -1.59625 D12 -2.61799 -0.00319 0.00000 -0.08180 -0.08163 -2.69963 D13 0.52360 -0.00282 0.00000 -0.06851 -0.06848 0.45512 D14 -0.52360 -0.00123 0.00000 -0.05826 -0.05804 -0.58164 D15 2.61799 -0.00086 0.00000 -0.04498 -0.04488 2.57311 D16 0.52360 0.00003 0.00000 0.02799 0.02840 0.55200 D17 -2.61799 0.00009 0.00000 0.03038 0.03077 -2.58723 D18 2.61799 0.00286 0.00000 0.05018 0.04986 2.66786 D19 -0.52360 0.00292 0.00000 0.05256 0.05223 -0.47137 D20 -1.57080 -0.00142 0.00000 0.00506 0.00500 -1.56580 D21 1.57080 -0.00135 0.00000 0.00745 0.00736 1.57816 D22 0.00000 -0.00084 0.00000 -0.02208 -0.02218 -0.02218 D23 3.14159 -0.00080 0.00000 -0.02100 -0.02110 3.12049 D24 -3.14159 -0.00047 0.00000 -0.00879 -0.00870 3.13290 D25 0.00000 -0.00043 0.00000 -0.00772 -0.00762 -0.00762 D26 3.14159 0.00024 0.00000 0.00527 0.00526 -3.13634 D27 0.00000 0.00039 0.00000 0.00887 0.00886 0.00885 D28 0.00000 0.00031 0.00000 0.00766 0.00768 0.00768 D29 3.14159 0.00046 0.00000 0.01126 0.01128 -3.13032 Item Value Threshold Converged? Maximum Force 0.042770 0.000450 NO RMS Force 0.009152 0.000300 NO Maximum Displacement 0.227575 0.001800 NO RMS Displacement 0.065848 0.001200 NO Predicted change in Energy=-8.535252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104467 0.739624 0.819591 2 1 0 0.144665 1.308178 1.710168 3 1 0 -1.167287 0.536442 0.832319 4 6 0 0.671770 -0.607910 0.834883 5 1 0 0.443824 -1.151494 1.742981 6 1 0 1.736645 -0.398463 0.824816 7 6 0 0.220998 1.596434 -0.398306 8 1 0 1.223047 1.534034 -0.779993 9 6 0 0.315753 -1.505230 -0.344273 10 1 0 0.049871 -1.017847 -1.261729 11 6 0 -0.642474 2.399093 -0.979557 12 1 0 -1.651543 2.473958 -0.622931 13 1 0 -0.364859 2.999373 -1.824410 14 6 0 0.318389 -2.818309 -0.284385 15 1 0 0.065718 -3.414319 -1.139973 16 1 0 0.570569 -3.330499 0.624265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085564 0.000000 3 H 1.082142 1.757104 0.000000 4 C 1.555193 2.171488 2.166029 0.000000 5 H 2.174764 2.478016 2.504819 1.082628 0.000000 6 H 2.164477 2.496172 3.050725 1.085324 1.755410 7 C 1.524246 2.129456 2.136669 2.565752 3.490827 8 H 2.225320 2.723016 3.050973 2.738550 3.766251 9 C 2.563304 3.487874 2.784277 1.523922 2.120886 10 H 2.728445 3.775123 2.877903 2.224992 3.033371 11 C 2.506037 3.007374 2.650997 3.749866 4.604228 12 H 2.735367 3.166821 2.471077 4.125642 4.809575 13 H 3.487838 3.951329 3.710543 4.599884 5.532626 14 C 3.749194 4.586537 3.835182 2.502699 2.627588 15 H 4.596096 5.516478 4.584622 3.484723 3.684395 16 H 4.130342 4.783086 4.244605 2.732599 2.452683 6 7 8 9 10 6 H 0.000000 7 C 2.787979 0.000000 8 H 2.563931 1.074095 0.000000 9 C 2.147239 3.103581 3.201587 0.000000 10 H 2.753636 2.758487 2.849651 1.072362 0.000000 11 C 4.091734 1.314419 2.065991 4.070076 3.497777 12 H 4.671894 2.080124 3.028431 4.447678 3.936442 13 H 4.793747 2.084524 2.399890 4.790145 4.077582 14 C 3.016195 4.417286 4.472910 1.314447 2.066147 15 H 3.968348 5.067724 5.094624 2.083334 2.399615 16 H 3.161770 5.044058 5.105032 2.081972 3.029267 11 12 13 14 15 11 C 0.000000 12 H 1.072850 0.000000 13 H 1.072933 1.837163 0.000000 14 C 5.350496 5.657150 6.056726 0.000000 15 H 5.858586 6.155333 6.464465 1.072894 0.000000 16 H 6.072227 6.339165 6.851155 1.073116 1.836964 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 0.701315 0.892582 -0.331747 2 1 0 1.116776 1.891316 -0.240247 3 1 0 0.679512 0.628337 -1.380904 4 6 0 -0.750654 0.885692 0.225357 5 1 0 -1.346225 1.624615 -0.295577 6 1 0 -0.723357 1.153908 1.276662 7 6 0 1.621898 -0.074758 0.403171 8 1 0 1.435030 -0.218938 1.451013 9 6 0 -1.437901 -0.464320 0.059534 10 1 0 -0.813335 -1.334994 0.102020 11 6 0 2.618113 -0.713524 -0.168870 12 1 0 2.821170 -0.593197 -1.215434 13 1 0 3.253799 -1.371678 0.391416 14 6 0 -2.731095 -0.602340 -0.131178 15 1 0 -3.176761 -1.572362 -0.238610 16 1 0 -3.376671 0.252989 -0.187941 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5975004 1.6844121 1.5098505 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 215.3570847783 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= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\Guache\Guachecalc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011765 -0.002033 0.001162 Ang= 1.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722599. 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) = -231.688923494 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 0.004263392 -0.001901435 -0.005979304 2 1 0.000347557 -0.001929529 0.001659489 3 1 -0.001491311 0.000536045 0.002061118 4 6 -0.005112644 0.001197156 -0.006284923 5 1 0.001820642 0.002147793 0.002890914 6 1 0.000875864 0.000371702 0.000019488 7 6 -0.001312843 -0.004740981 0.004026210 8 1 0.002736539 -0.000216763 0.001521015 9 6 0.000862207 0.004095653 0.004501552 10 1 0.000730077 0.002741384 -0.001602472 11 6 0.000996751 -0.001255591 -0.000988524 12 1 -0.001912635 0.001898855 -0.001863509 13 1 -0.001959317 0.001122228 0.000074388 14 6 -0.001174182 0.001145813 -0.000860182 15 1 0.000558141 -0.002005236 0.001064781 16 1 -0.000228238 -0.003207095 -0.000240040 ------------------------------------------------------------------- Cartesian Forces: Max 0.006284923 RMS 0.002468565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006458595 RMS 0.002010561 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= -8.23D-03 DEPred=-8.54D-03 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 5.0454D-01 8.9117D-01 Trust test= 9.65D-01 RLast= 2.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00241 0.01244 0.01245 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03958 Eigenvalues --- 0.03984 0.05274 0.05298 0.09229 0.09345 Eigenvalues --- 0.12770 0.12864 0.14626 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.20791 0.22000 Eigenvalues --- 0.22006 0.23427 0.27860 0.28519 0.29446 Eigenvalues --- 0.36650 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37500 Eigenvalues --- 0.53929 0.60218 RFO step: Lambda=-2.83714545D-03 EMin= 2.33992150D-03 Quartic linear search produced a step of 0.03922. Iteration 1 RMS(Cart)= 0.12213005 RMS(Int)= 0.00671693 Iteration 2 RMS(Cart)= 0.00896400 RMS(Int)= 0.00005432 Iteration 3 RMS(Cart)= 0.00003774 RMS(Int)= 0.00004141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 0.00043 0.00115 0.00268 0.00383 2.05525 R2 2.04495 0.00139 0.00090 0.00495 0.00585 2.05080 R3 2.93889 -0.00646 0.00113 -0.02145 -0.02032 2.91856 R4 2.88041 -0.00432 -0.00117 -0.01681 -0.01798 2.86243 R5 2.04587 0.00096 0.00094 0.00384 0.00478 2.05065 R6 2.05096 0.00093 0.00114 0.00401 0.00515 2.05611 R7 2.87980 -0.00402 -0.00119 -0.01580 -0.01699 2.86281 R8 2.02975 0.00203 0.00030 0.00591 0.00621 2.03596 R9 2.48389 0.00420 -0.00302 0.00392 0.00090 2.48479 R10 2.02647 0.00244 0.00018 0.00686 0.00703 2.03350 R11 2.48395 0.00406 -0.00302 0.00367 0.00065 2.48459 R12 2.02739 0.00131 0.00021 0.00385 0.00406 2.03145 R13 2.02755 0.00006 0.00022 0.00045 0.00067 2.02822 R14 2.02748 0.00013 0.00021 0.00064 0.00086 2.02833 R15 2.02790 0.00127 0.00023 0.00377 0.00400 2.03190 A1 1.89029 -0.00099 -0.00080 -0.01001 -0.01093 1.87936 A2 1.90837 -0.00057 -0.00009 -0.01298 -0.01304 1.89532 A3 1.88819 0.00230 -0.00088 0.01376 0.01279 1.90097 A4 1.90436 0.00091 -0.00025 0.00383 0.00359 1.90795 A5 1.90144 0.00172 -0.00036 0.01607 0.01567 1.91711 A6 1.96963 -0.00331 0.00231 -0.01073 -0.00841 1.96122 A7 1.91581 -0.00108 0.00020 -0.00982 -0.00961 1.90621 A8 1.89908 0.00132 -0.00045 -0.00082 -0.00134 1.89774 A9 1.96707 -0.00339 0.00221 -0.01107 -0.00886 1.95821 A10 1.88731 -0.00105 -0.00091 -0.01090 -0.01194 1.87538 A11 1.87989 0.00370 -0.00121 0.03283 0.03161 1.91150 A12 1.91311 0.00056 0.00010 -0.00023 -0.00020 1.91292 A13 2.03810 -0.00330 -0.00221 -0.02115 -0.02337 2.01473 A14 2.16076 0.00281 0.00260 0.01616 0.01874 2.17949 A15 2.08426 0.00049 -0.00040 0.00486 0.00444 2.08869 A16 2.04014 -0.00330 -0.00213 -0.02095 -0.02310 2.01704 A17 2.15614 0.00286 0.00242 0.01619 0.01859 2.17474 A18 2.08690 0.00044 -0.00029 0.00479 0.00447 2.09137 A19 2.11004 0.00253 0.00061 0.01665 0.01726 2.12730 A20 2.11751 0.00100 0.00091 0.00737 0.00828 2.12579 A21 2.05564 -0.00353 -0.00152 -0.02402 -0.02554 2.03009 A22 2.11546 0.00113 0.00083 0.00814 0.00897 2.12443 A23 2.11279 0.00243 0.00072 0.01616 0.01688 2.12967 A24 2.05493 -0.00357 -0.00155 -0.02429 -0.02584 2.02908 D1 0.98779 -0.00158 -0.00233 -0.05459 -0.05692 0.93087 D2 -1.07436 -0.00046 -0.00107 -0.03523 -0.03633 -1.11068 D3 3.08307 0.00014 -0.00230 -0.02704 -0.02936 3.05371 D4 -1.07674 -0.00058 -0.00116 -0.03717 -0.03832 -1.11506 D5 -3.13889 0.00053 0.00011 -0.01781 -0.01772 3.12658 D6 1.01854 0.00113 -0.00112 -0.00962 -0.01076 1.00778 D7 3.09011 -0.00122 -0.00202 -0.05319 -0.05517 3.03494 D8 1.02796 -0.00010 -0.00075 -0.03383 -0.03458 0.99339 D9 -1.09780 0.00050 -0.00198 -0.02565 -0.02761 -1.12541 D10 1.53219 -0.00179 -0.00151 -0.19237 -0.19392 1.33827 D11 -1.59625 -0.00162 -0.00100 -0.18062 -0.18174 -1.77799 D12 -2.69963 -0.00074 -0.00320 -0.18778 -0.19090 -2.89053 D13 0.45512 -0.00057 -0.00269 -0.17604 -0.17871 0.27641 D14 -0.58164 -0.00055 -0.00228 -0.17869 -0.18090 -0.76254 D15 2.57311 -0.00039 -0.00176 -0.16695 -0.16872 2.40439 D16 0.55200 0.00098 0.00111 0.12475 0.12585 0.67785 D17 -2.58723 0.00080 0.00121 0.11247 0.11374 -2.47349 D18 2.66786 0.00003 0.00196 0.12792 0.12980 2.79766 D19 -0.47137 -0.00016 0.00205 0.11564 0.11769 -0.35369 D20 -1.56580 0.00118 0.00020 0.13340 0.13358 -1.43222 D21 1.57816 0.00100 0.00029 0.12113 0.12147 1.69963 D22 -0.02218 -0.00033 -0.00087 -0.01445 -0.01538 -0.03755 D23 3.12049 -0.00039 -0.00083 -0.01673 -0.01761 3.10288 D24 3.13290 -0.00013 -0.00034 -0.00223 -0.00252 3.13038 D25 -0.00762 -0.00020 -0.00030 -0.00450 -0.00475 -0.01237 D26 -3.13634 0.00033 0.00021 0.01452 0.01477 -3.12156 D27 0.00885 0.00019 0.00035 0.00998 0.01038 0.01923 D28 0.00768 0.00014 0.00030 0.00196 0.00221 0.00989 D29 -3.13032 0.00001 0.00044 -0.00257 -0.00218 -3.13250 Item Value Threshold Converged? Maximum Force 0.006459 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.458057 0.001800 NO RMS Displacement 0.122131 0.001200 NO Predicted change in Energy=-1.886354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070098 0.736576 0.854351 2 1 0 0.189408 1.275556 1.762651 3 1 0 -1.132754 0.519594 0.892082 4 6 0 0.721364 -0.589333 0.825349 5 1 0 0.550231 -1.127806 1.751807 6 1 0 1.783847 -0.360970 0.772147 7 6 0 0.233101 1.615209 -0.341678 8 1 0 1.274119 1.689781 -0.609022 9 6 0 0.330102 -1.463881 -0.348151 10 1 0 0.142094 -0.944818 -1.271831 11 6 0 -0.664868 2.287761 -1.027442 12 1 0 -1.713606 2.231565 -0.798075 13 1 0 -0.390476 2.924260 -1.846907 14 6 0 0.223309 -2.773458 -0.300481 15 1 0 -0.040193 -3.350089 -1.166587 16 1 0 0.395038 -3.326884 0.605253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087590 0.000000 3 H 1.085239 1.754275 0.000000 4 C 1.544437 2.153909 2.161464 0.000000 5 H 2.160129 2.430321 2.507088 1.085156 0.000000 6 H 2.156032 2.490291 3.048989 1.088049 1.752022 7 C 1.514731 2.132012 2.141984 2.541723 3.465167 8 H 2.203855 2.640647 3.068499 2.749058 3.746508 9 C 2.539327 3.461184 2.759040 1.514933 2.138043 10 H 2.718963 3.760370 2.907277 2.204560 3.056541 11 C 2.510193 3.088521 2.651397 3.692172 4.568017 12 H 2.768866 3.330575 2.474846 4.064732 4.786671 13 H 3.490759 4.010412 3.719605 4.552195 5.500447 14 C 3.706759 4.544467 3.755703 2.507181 2.650836 15 H 4.559157 5.479940 4.517329 3.488489 3.715395 16 H 4.097574 4.750190 4.148712 2.765704 2.484877 6 7 8 9 10 6 H 0.000000 7 C 2.747854 0.000000 8 H 2.524486 1.077382 0.000000 9 C 2.141227 3.080624 3.302242 0.000000 10 H 2.685903 2.725290 2.943112 1.076084 0.000000 11 C 4.031190 1.314894 2.071792 3.940331 3.340730 12 H 4.628067 2.092333 3.042330 4.246821 3.709107 13 H 4.730736 2.090019 2.413954 4.692684 3.947672 14 C 3.066905 4.388871 4.595639 1.314789 2.072207 15 H 4.002580 5.040769 5.238185 2.089196 2.414464 16 H 3.279221 5.034599 5.235855 2.093795 3.043298 11 12 13 14 15 11 C 0.000000 12 H 1.074998 0.000000 13 H 1.073287 1.824979 0.000000 14 C 5.189727 5.389758 5.935668 0.000000 15 H 5.674057 5.838747 6.320838 1.073348 0.000000 16 H 5.942502 6.108360 6.760690 1.075233 1.824659 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 0.685627 0.904324 -0.384823 2 1 0 1.070852 1.921346 -0.373787 3 1 0 0.635443 0.582122 -1.419913 4 6 0 -0.736260 0.909733 0.218081 5 1 0 -1.342492 1.643400 -0.303244 6 1 0 -0.673133 1.219137 1.259299 7 6 0 1.635336 0.011061 0.386243 8 1 0 1.575187 0.088585 1.459148 9 6 0 -1.399992 -0.449277 0.131060 10 1 0 -0.756691 -1.292736 0.311887 11 6 0 2.513846 -0.800935 -0.159492 12 1 0 2.597533 -0.913601 -1.225289 13 1 0 3.187918 -1.387243 0.435331 14 6 0 -2.673402 -0.642772 -0.132867 15 1 0 -3.099712 -1.627285 -0.165565 16 1 0 -3.345828 0.173471 -0.327073 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0131797 1.7603036 1.5571542 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 216.2941329948 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= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\Guache\Guachecalc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999469 0.032306 -0.004285 0.000795 Ang= 3.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722782. 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) = -231.691039402 A.U. after 13 cycles NFock= 13 Conv=0.21D-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 -0.001643937 0.000853328 -0.001379324 2 1 0.000287588 -0.000137749 -0.000486117 3 1 0.000451164 0.000846165 0.000532942 4 6 -0.000816614 -0.002205285 -0.000678187 5 1 0.001215744 -0.000060358 -0.000410359 6 1 -0.000413512 0.000069974 -0.000515079 7 6 0.001294472 -0.000881034 0.003128911 8 1 0.000107466 0.000889909 0.000765880 9 6 0.001214366 0.002578335 0.000686905 10 1 0.000838652 -0.000098865 0.000107245 11 6 -0.001594117 -0.000042978 -0.001774816 12 1 0.000314226 0.000255511 0.000141649 13 1 -0.000084996 -0.000301801 -0.000385412 14 6 -0.000881166 -0.001751342 0.000451604 15 1 -0.000301945 -0.000085839 0.000037995 16 1 0.000012608 0.000072029 -0.000223838 ------------------------------------------------------------------- Cartesian Forces: Max 0.003128911 RMS 0.001002436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001939211 RMS 0.000593403 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.12D-03 DEPred=-1.89D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-01 DXNew= 8.4853D-01 1.6776D+00 Trust test= 1.12D+00 RLast= 5.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00237 0.00241 0.01262 0.01295 Eigenvalues --- 0.02681 0.02681 0.02682 0.02751 0.03963 Eigenvalues --- 0.04001 0.05326 0.05340 0.09133 0.09590 Eigenvalues --- 0.12697 0.13068 0.15268 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16067 0.20780 0.21971 Eigenvalues --- 0.22002 0.23309 0.27333 0.28519 0.31902 Eigenvalues --- 0.37110 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37283 0.37781 Eigenvalues --- 0.53929 0.58842 RFO step: Lambda=-1.31422738D-03 EMin= 1.53720312D-03 Quartic linear search produced a step of 0.64471. Iteration 1 RMS(Cart)= 0.15176022 RMS(Int)= 0.02448757 Iteration 2 RMS(Cart)= 0.04413515 RMS(Int)= 0.00092885 Iteration 3 RMS(Cart)= 0.00138879 RMS(Int)= 0.00003721 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00003720 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05525 -0.00041 0.00247 -0.00234 0.00013 2.05537 R2 2.05080 -0.00059 0.00377 -0.00383 -0.00005 2.05075 R3 2.91856 0.00173 -0.01310 0.01579 0.00268 2.92125 R4 2.86243 -0.00152 -0.01159 -0.00210 -0.01369 2.84873 R5 2.05065 -0.00051 0.00308 -0.00315 -0.00007 2.05058 R6 2.05611 -0.00036 0.00332 -0.00263 0.00069 2.05681 R7 2.86281 -0.00146 -0.01095 -0.00214 -0.01310 2.84971 R8 2.03596 -0.00002 0.00400 -0.00202 0.00199 2.03794 R9 2.48479 0.00194 0.00058 0.00360 0.00417 2.48896 R10 2.03350 -0.00029 0.00454 -0.00334 0.00119 2.03470 R11 2.48459 0.00186 0.00042 0.00348 0.00389 2.48848 R12 2.03145 -0.00029 0.00262 -0.00236 0.00026 2.03171 R13 2.02822 0.00009 0.00043 0.00022 0.00066 2.02888 R14 2.02833 0.00009 0.00055 0.00015 0.00070 2.02903 R15 2.03190 -0.00022 0.00258 -0.00208 0.00050 2.03240 A1 1.87936 -0.00020 -0.00705 0.00093 -0.00618 1.87317 A2 1.89532 0.00051 -0.00841 0.00909 0.00069 1.89601 A3 1.90097 -0.00030 0.00824 -0.01068 -0.00250 1.89848 A4 1.90795 0.00009 0.00231 0.00109 0.00341 1.91136 A5 1.91711 0.00030 0.01010 -0.00189 0.00820 1.92530 A6 1.96122 -0.00040 -0.00542 0.00153 -0.00390 1.95732 A7 1.90621 0.00036 -0.00619 0.00926 0.00306 1.90927 A8 1.89774 0.00028 -0.00086 0.00252 0.00162 1.89936 A9 1.95821 -0.00029 -0.00571 0.00260 -0.00311 1.95510 A10 1.87538 -0.00023 -0.00770 0.00010 -0.00765 1.86772 A11 1.91150 0.00003 0.02038 -0.01033 0.01005 1.92155 A12 1.91292 -0.00015 -0.00013 -0.00412 -0.00427 1.90865 A13 2.01473 -0.00019 -0.01507 0.00575 -0.00946 2.00527 A14 2.17949 0.00028 0.01208 -0.00323 0.00872 2.18821 A15 2.08869 -0.00008 0.00286 -0.00172 0.00101 2.08970 A16 2.01704 -0.00022 -0.01489 0.00521 -0.00976 2.00728 A17 2.17474 0.00017 0.01199 -0.00408 0.00784 2.18257 A18 2.09137 0.00005 0.00288 -0.00090 0.00191 2.09329 A19 2.12730 -0.00005 0.01113 -0.00599 0.00513 2.13243 A20 2.12579 0.00009 0.00534 -0.00159 0.00374 2.12953 A21 2.03009 -0.00004 -0.01647 0.00760 -0.00888 2.02122 A22 2.12443 0.00007 0.00578 -0.00203 0.00374 2.12817 A23 2.12967 0.00001 0.01088 -0.00528 0.00559 2.13526 A24 2.02908 -0.00008 -0.01666 0.00732 -0.00935 2.01974 D1 0.93087 0.00000 -0.03670 -0.01406 -0.05075 0.88012 D2 -1.11068 -0.00008 -0.02342 -0.02077 -0.04421 -1.15489 D3 3.05371 0.00010 -0.01893 -0.01899 -0.03794 3.01577 D4 -1.11506 -0.00010 -0.02470 -0.02094 -0.04563 -1.16069 D5 3.12658 -0.00019 -0.01143 -0.02765 -0.03909 3.08749 D6 1.00778 0.00000 -0.00694 -0.02587 -0.03282 0.97496 D7 3.03494 -0.00029 -0.03557 -0.02033 -0.05587 2.97907 D8 0.99339 -0.00037 -0.02229 -0.02704 -0.04932 0.94406 D9 -1.12541 -0.00019 -0.01780 -0.02526 -0.04305 -1.16846 D10 1.33827 -0.00045 -0.12502 -0.13012 -0.25518 1.08308 D11 -1.77799 -0.00077 -0.11717 -0.16743 -0.28462 -2.06261 D12 -2.89053 -0.00070 -0.12308 -0.13636 -0.25942 3.13323 D13 0.27641 -0.00101 -0.11522 -0.17368 -0.28886 -0.01246 D14 -0.76254 -0.00064 -0.11663 -0.13527 -0.25189 -1.01443 D15 2.40439 -0.00095 -0.10877 -0.17258 -0.28133 2.12306 D16 0.67785 0.00038 0.08114 0.11224 0.19338 0.87123 D17 -2.47349 0.00061 0.07333 0.14076 0.21409 -2.25940 D18 2.79766 0.00067 0.08368 0.11854 0.20222 2.99987 D19 -0.35369 0.00090 0.07587 0.14706 0.22292 -0.13076 D20 -1.43222 0.00032 0.08612 0.11017 0.19630 -1.23592 D21 1.69963 0.00055 0.07831 0.13869 0.21701 1.91663 D22 -0.03755 0.00044 -0.00991 0.03649 0.02659 -0.01097 D23 3.10288 0.00058 -0.01135 0.04466 0.03332 3.13620 D24 3.13038 0.00011 -0.00162 -0.00240 -0.00403 3.12635 D25 -0.01237 0.00025 -0.00306 0.00578 0.00270 -0.00967 D26 -3.12156 -0.00037 0.00952 -0.03086 -0.02134 3.14029 D27 0.01923 -0.00017 0.00669 -0.01884 -0.01215 0.00708 D28 0.00989 -0.00014 0.00143 -0.00117 0.00026 0.01015 D29 -3.13250 0.00007 -0.00141 0.01085 0.00945 -3.12305 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.740101 0.001800 NO RMS Displacement 0.185697 0.001200 NO Predicted change in Energy=-1.534292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026398 0.733165 0.906871 2 1 0 0.236598 1.235693 1.834931 3 1 0 -1.082149 0.487751 0.960200 4 6 0 0.801284 -0.567893 0.797966 5 1 0 0.707474 -1.132824 1.719669 6 1 0 1.852506 -0.307383 0.689719 7 6 0 0.235322 1.671188 -0.243836 8 1 0 1.264782 1.970639 -0.360287 9 6 0 0.372748 -1.414123 -0.374351 10 1 0 0.303408 -0.890417 -1.312563 11 6 0 -0.675235 2.123564 -1.081094 12 1 0 -1.709833 1.839920 -1.009916 13 1 0 -0.428820 2.795603 -1.881303 14 6 0 0.080228 -2.696675 -0.314475 15 1 0 -0.221380 -3.251561 -1.182809 16 1 0 0.120083 -3.253584 0.604741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087656 0.000000 3 H 1.085211 1.750333 0.000000 4 C 1.545856 2.155711 2.165185 0.000000 5 H 2.163590 2.417619 2.530969 1.085119 0.000000 6 H 2.158744 2.510727 3.052474 1.088416 1.747354 7 C 1.507485 2.123895 2.141485 2.533604 3.455540 8 H 2.191843 2.533040 3.074204 2.828520 3.777338 9 C 2.532132 3.452678 2.741327 1.508003 2.139180 10 H 2.769599 3.798885 2.997427 2.192312 3.068625 11 C 2.511215 3.181659 2.647328 3.599293 4.512229 12 H 2.780815 3.499549 2.470569 3.920678 4.704382 13 H 3.491347 4.084911 3.718489 4.472666 5.448917 14 C 3.642370 4.484185 3.621668 2.507819 2.641365 15 H 4.503646 5.426965 4.394982 3.488751 3.711630 16 H 4.000863 4.656238 3.945795 2.777464 2.466924 6 7 8 9 10 6 H 0.000000 7 C 2.720579 0.000000 8 H 2.576299 1.078434 0.000000 9 C 2.132323 3.091126 3.500362 0.000000 10 H 2.597839 2.776442 3.164918 1.076716 0.000000 11 C 3.928709 1.317102 2.075238 3.756724 3.177326 12 H 4.493321 2.097374 3.047530 3.915339 3.405800 13 H 4.630672 2.094443 2.421227 4.542599 3.800837 14 C 3.139759 4.371186 4.815504 1.316849 2.075706 15 H 4.059008 5.032266 5.491501 2.093507 2.422238 16 H 3.418860 4.998674 5.434530 2.099066 3.048643 11 12 13 14 15 11 C 0.000000 12 H 1.075134 0.000000 13 H 1.073635 1.820341 0.000000 14 C 4.938940 4.926322 5.734038 0.000000 15 H 5.395210 5.307406 6.090904 1.073718 0.000000 16 H 5.691071 5.647964 6.563107 1.075497 1.819873 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 0.672067 0.917930 -0.454736 2 1 0 1.032667 1.940090 -0.545037 3 1 0 0.566992 0.522334 -1.459795 4 6 0 -0.709620 0.941013 0.238144 5 1 0 -1.351787 1.658311 -0.262444 6 1 0 -0.583207 1.287161 1.262278 7 6 0 1.683550 0.113375 0.321218 8 1 0 1.852134 0.449559 1.331950 9 6 0 -1.360431 -0.419296 0.247030 10 1 0 -0.735112 -1.220755 0.601936 11 6 0 2.341276 -0.931284 -0.137958 12 1 0 2.193785 -1.308264 -1.133972 13 1 0 3.055420 -1.462958 0.462052 14 6 0 -2.590822 -0.671635 -0.148639 15 1 0 -3.004164 -1.662239 -0.121756 16 1 0 -3.242848 0.096142 -0.525567 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2824850 1.8768839 1.6236151 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 217.2632386426 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= 9.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\Guache\Guachecalc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999337 0.035052 -0.007906 0.005793 Ang= 4.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722958. 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) = -231.692401983 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003456943 0.002027435 0.001973599 2 1 0.000530330 -0.000424706 -0.000285550 3 1 0.000757476 -0.000115170 -0.000550469 4 6 0.002532955 -0.002474910 0.001285741 5 1 -0.000313244 -0.000384073 -0.000719581 6 1 -0.000566929 0.000671659 -0.000318760 7 6 0.000819592 0.000714146 -0.001537727 8 1 -0.000954965 0.000741425 -0.000013135 9 6 -0.001006266 -0.000368653 -0.001390286 10 1 0.000662150 -0.001190035 0.000384631 11 6 -0.000292369 -0.000666288 -0.000699349 12 1 0.000529881 -0.000085536 0.001218181 13 1 0.000806288 -0.000066496 0.000273842 14 6 -0.000946094 -0.000103816 0.000725591 15 1 0.000199122 0.000735177 -0.000416982 16 1 0.000699016 0.000989842 0.000070253 ------------------------------------------------------------------- Cartesian Forces: Max 0.003456943 RMS 0.001065490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490068 RMS 0.000663722 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= -1.36D-03 DEPred=-1.53D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5471D+00 Trust test= 8.88D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00174 0.00240 0.00257 0.01268 0.01336 Eigenvalues --- 0.02681 0.02682 0.02699 0.02748 0.03983 Eigenvalues --- 0.04013 0.05326 0.05390 0.09118 0.09658 Eigenvalues --- 0.12754 0.13052 0.15760 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16117 0.21060 0.21953 Eigenvalues --- 0.22009 0.23244 0.27421 0.28530 0.31627 Eigenvalues --- 0.37042 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37722 Eigenvalues --- 0.53929 0.60016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.69005064D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28607 -0.28607 Iteration 1 RMS(Cart)= 0.09368038 RMS(Int)= 0.00379635 Iteration 2 RMS(Cart)= 0.00510217 RMS(Int)= 0.00002969 Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00002829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05537 -0.00031 0.00004 -0.00111 -0.00108 2.05430 R2 2.05075 -0.00074 -0.00002 -0.00218 -0.00220 2.04855 R3 2.92125 0.00249 0.00077 0.00764 0.00840 2.92965 R4 2.84873 0.00113 -0.00392 0.00589 0.00197 2.85071 R5 2.05058 -0.00038 -0.00002 -0.00111 -0.00113 2.04945 R6 2.05681 -0.00036 0.00020 -0.00119 -0.00099 2.05581 R7 2.84971 0.00056 -0.00375 0.00335 -0.00040 2.84931 R8 2.03794 -0.00070 0.00057 -0.00214 -0.00158 2.03637 R9 2.48896 -0.00151 0.00119 -0.00293 -0.00174 2.48723 R10 2.03470 -0.00096 0.00034 -0.00270 -0.00236 2.03234 R11 2.48848 -0.00155 0.00111 -0.00302 -0.00190 2.48658 R12 2.03171 -0.00041 0.00007 -0.00103 -0.00095 2.03076 R13 2.02888 -0.00006 0.00019 -0.00034 -0.00015 2.02872 R14 2.02903 -0.00010 0.00020 -0.00046 -0.00026 2.02878 R15 2.03240 -0.00043 0.00014 -0.00116 -0.00101 2.03138 A1 1.87317 0.00035 -0.00177 0.00793 0.00615 1.87932 A2 1.89601 -0.00022 0.00020 -0.00383 -0.00363 1.89238 A3 1.89848 0.00020 -0.00071 0.00550 0.00477 1.90325 A4 1.91136 -0.00022 0.00098 -0.00447 -0.00350 1.90785 A5 1.92530 0.00001 0.00234 -0.00100 0.00132 1.92663 A6 1.95732 -0.00010 -0.00111 -0.00356 -0.00468 1.95264 A7 1.90927 0.00021 0.00088 -0.00174 -0.00088 1.90838 A8 1.89936 -0.00045 0.00046 -0.00260 -0.00214 1.89722 A9 1.95510 0.00022 -0.00089 -0.00178 -0.00268 1.95241 A10 1.86772 0.00038 -0.00219 0.00789 0.00571 1.87343 A11 1.92155 -0.00065 0.00288 -0.00696 -0.00409 1.91746 A12 1.90865 0.00031 -0.00122 0.00571 0.00449 1.91314 A13 2.00527 0.00115 -0.00270 0.00796 0.00520 2.01047 A14 2.18821 -0.00095 0.00249 -0.00589 -0.00346 2.18475 A15 2.08970 -0.00020 0.00029 -0.00200 -0.00177 2.08793 A16 2.00728 0.00131 -0.00279 0.00892 0.00608 2.01336 A17 2.18257 -0.00131 0.00224 -0.00775 -0.00556 2.17701 A18 2.09329 0.00000 0.00055 -0.00098 -0.00048 2.09281 A19 2.13243 -0.00095 0.00147 -0.00661 -0.00521 2.12722 A20 2.12953 -0.00039 0.00107 -0.00311 -0.00211 2.12742 A21 2.02122 0.00134 -0.00254 0.00982 0.00721 2.02843 A22 2.12817 -0.00045 0.00107 -0.00344 -0.00243 2.12573 A23 2.13526 -0.00084 0.00160 -0.00592 -0.00439 2.13087 A24 2.01974 0.00129 -0.00267 0.00952 0.00678 2.02652 D1 0.88012 0.00029 -0.01452 -0.00688 -0.02140 0.85872 D2 -1.15489 -0.00002 -0.01265 -0.01389 -0.02653 -1.18142 D3 3.01577 -0.00024 -0.01085 -0.01815 -0.02900 2.98677 D4 -1.16069 0.00011 -0.01305 -0.01170 -0.02475 -1.18544 D5 3.08749 -0.00020 -0.01118 -0.01871 -0.02989 3.05760 D6 0.97496 -0.00042 -0.00939 -0.02297 -0.03235 0.94261 D7 2.97907 0.00033 -0.01598 -0.00480 -0.02079 2.95829 D8 0.94406 0.00002 -0.01411 -0.01181 -0.02592 0.91814 D9 -1.16846 -0.00021 -0.01232 -0.01607 -0.02839 -1.19685 D10 1.08308 -0.00047 -0.07300 -0.03700 -0.11003 0.97305 D11 -2.06261 -0.00034 -0.08142 -0.01585 -0.09727 -2.15987 D12 3.13323 0.00008 -0.07421 -0.02471 -0.09893 3.03430 D13 -0.01246 0.00021 -0.08263 -0.00356 -0.08616 -0.09862 D14 -1.01443 -0.00027 -0.07206 -0.03365 -0.10572 -1.12016 D15 2.12306 -0.00014 -0.08048 -0.01250 -0.09296 2.03010 D16 0.87123 0.00029 0.05532 0.11415 0.16948 1.04071 D17 -2.25940 0.00016 0.06125 0.09393 0.15515 -2.10425 D18 2.99987 0.00025 0.05785 0.10580 0.16368 -3.11964 D19 -0.13076 0.00012 0.06377 0.08558 0.14935 0.01858 D20 -1.23592 0.00051 0.05615 0.11470 0.17087 -1.06505 D21 1.91663 0.00038 0.06208 0.09448 0.15654 2.07318 D22 -0.01097 0.00043 0.00761 0.00938 0.01701 0.00604 D23 3.13620 -0.00005 0.00953 -0.01508 -0.00552 3.13068 D24 3.12635 0.00056 -0.00115 0.03149 0.03031 -3.12653 D25 -0.00967 0.00009 0.00077 0.00704 0.00778 -0.00189 D26 3.14029 0.00016 -0.00610 0.01782 0.01169 -3.13121 D27 0.00708 -0.00029 -0.00348 -0.00624 -0.00974 -0.00266 D28 0.01015 0.00001 0.00008 -0.00338 -0.00328 0.00687 D29 -3.12305 -0.00044 0.00270 -0.02744 -0.02472 3.13542 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.333119 0.001800 NO RMS Displacement 0.093558 0.001200 NO Predicted change in Energy=-2.699296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013652 0.719735 0.920502 2 1 0 0.241874 1.201684 1.860816 3 1 0 -1.060591 0.442333 0.966628 4 6 0 0.849799 -0.559619 0.775100 5 1 0 0.790702 -1.138781 1.690122 6 1 0 1.889055 -0.266012 0.643773 7 6 0 0.223695 1.689619 -0.210274 8 1 0 1.219738 2.097424 -0.263328 9 6 0 0.410574 -1.403572 -0.394628 10 1 0 0.455056 -0.919756 -1.354092 11 6 0 -0.678855 2.059624 -1.093925 12 1 0 -1.686226 1.686406 -1.066674 13 1 0 -0.454516 2.762938 -1.873373 14 6 0 -0.003181 -2.649571 -0.306677 15 1 0 -0.296659 -3.210680 -1.173630 16 1 0 -0.056196 -3.168708 0.633125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087087 0.000000 3 H 1.084048 1.752883 0.000000 4 C 1.550303 2.156511 2.165683 0.000000 5 H 2.166422 2.410004 2.539813 1.084521 0.000000 6 H 2.160688 2.519629 3.050639 1.087890 1.750129 7 C 1.508529 2.127868 2.142477 2.534175 3.454395 8 H 2.195616 2.504108 3.074413 2.876641 3.804347 9 C 2.533371 3.450050 2.724832 1.507792 2.135602 10 H 2.842779 3.857666 3.088399 2.195217 3.070483 11 C 2.509126 3.211588 2.647118 3.562369 4.487796 12 H 2.771430 3.538746 2.464438 3.855928 4.660126 13 H 3.489237 4.106901 3.717275 4.444663 5.428855 14 C 3.585847 4.426086 3.507034 2.503141 2.626775 15 H 4.462471 5.382084 4.302185 3.484256 3.698134 16 H 3.899280 4.549329 3.762931 2.765560 2.440304 6 7 8 9 10 6 H 0.000000 7 C 2.706901 0.000000 8 H 2.618520 1.077600 0.000000 9 C 2.135000 3.104310 3.595686 0.000000 10 H 2.544641 2.858441 3.298163 1.075466 0.000000 11 C 3.875867 1.316184 2.072673 3.697242 3.198461 12 H 4.418167 2.093138 3.042848 3.794229 3.385229 13 H 4.582891 2.092339 2.416253 4.504983 3.828735 14 C 3.188302 4.346186 4.902180 1.315843 2.073479 15 H 4.092844 5.021130 5.595004 2.091091 2.417845 16 H 3.494246 4.938926 5.492155 2.095198 3.044370 11 12 13 14 15 11 C 0.000000 12 H 1.074630 0.000000 13 H 1.073553 1.823950 0.000000 14 C 4.822117 4.712847 5.652742 0.000000 15 H 5.284745 5.091540 6.016533 1.073583 0.000000 16 H 5.541287 5.396150 6.451791 1.074961 1.823169 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 0.657894 0.913338 -0.484815 2 1 0 1.004409 1.934238 -0.624279 3 1 0 0.509914 0.478887 -1.466912 4 6 0 -0.697189 0.954245 0.267192 5 1 0 -1.355933 1.666141 -0.218037 6 1 0 -0.523452 1.311400 1.279991 7 6 0 1.702283 0.139138 0.280382 8 1 0 1.986006 0.565326 1.228584 9 6 0 -1.354307 -0.401998 0.314499 10 1 0 -0.783233 -1.173834 0.799030 11 6 0 2.271285 -0.974996 -0.128619 12 1 0 2.025772 -1.423985 -1.073586 13 1 0 3.017925 -1.478312 0.455949 14 6 0 -2.541362 -0.677658 -0.181842 15 1 0 -2.968844 -1.660085 -0.113459 16 1 0 -3.144194 0.067806 -0.668070 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0254173 1.9285765 1.6586718 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 217.6819647278 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= 9.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\Guache\Guachecalc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.011827 -0.003380 0.002956 Ang= 1.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722958. 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) = -231.692602745 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 -0.000971251 0.000750907 0.000691251 2 1 0.000061552 0.000168605 -0.000342317 3 1 0.000288959 -0.000138474 -0.000339222 4 6 0.000693806 -0.001066940 0.000745527 5 1 -0.000329353 -0.000217311 -0.000159037 6 1 -0.000479073 -0.000041153 -0.000093829 7 6 0.000275027 0.001291054 0.000652480 8 1 -0.000027520 -0.000592350 -0.000482630 9 6 0.001800784 0.000271606 -0.000937908 10 1 -0.000701130 -0.000049019 0.000155588 11 6 -0.000859732 0.000750394 0.000111352 12 1 0.000261382 -0.000466360 -0.000038196 13 1 0.000334377 -0.000386507 -0.000184686 14 6 0.000274843 -0.001008558 0.000126055 15 1 -0.000548499 0.000366654 -0.000001513 16 1 -0.000074171 0.000367452 0.000097086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800784 RMS 0.000577476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001497838 RMS 0.000332429 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= -2.01D-04 DEPred=-2.70D-04 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 2.4000D+00 1.4178D+00 Trust test= 7.44D-01 RLast= 4.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00184 0.00244 0.00263 0.01265 0.01534 Eigenvalues --- 0.02670 0.02682 0.02699 0.03168 0.04000 Eigenvalues --- 0.04071 0.05294 0.05351 0.09063 0.09611 Eigenvalues --- 0.12706 0.13013 0.14949 0.15998 0.16000 Eigenvalues --- 0.16000 0.16009 0.16036 0.20666 0.21970 Eigenvalues --- 0.21985 0.23187 0.27374 0.28516 0.30883 Eigenvalues --- 0.36859 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37250 0.37604 Eigenvalues --- 0.53932 0.59810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.74496744D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75839 0.28812 -0.04650 Iteration 1 RMS(Cart)= 0.01520198 RMS(Int)= 0.00011110 Iteration 2 RMS(Cart)= 0.00014090 RMS(Int)= 0.00002752 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05430 -0.00021 0.00027 -0.00083 -0.00057 2.05373 R2 2.04855 -0.00026 0.00053 -0.00124 -0.00071 2.04785 R3 2.92965 0.00150 -0.00191 0.00594 0.00404 2.93368 R4 2.85071 0.00034 -0.00111 0.00310 0.00199 2.85270 R5 2.04945 0.00000 0.00027 -0.00035 -0.00008 2.04937 R6 2.05581 -0.00046 0.00027 -0.00134 -0.00107 2.05474 R7 2.84931 0.00024 -0.00051 0.00191 0.00140 2.85072 R8 2.03637 -0.00023 0.00047 -0.00116 -0.00068 2.03569 R9 2.48723 0.00023 0.00061 -0.00058 0.00003 2.48726 R10 2.03234 -0.00019 0.00063 -0.00122 -0.00060 2.03174 R11 2.48658 0.00038 0.00064 -0.00039 0.00025 2.48683 R12 2.03076 -0.00008 0.00024 -0.00045 -0.00021 2.03055 R13 2.02872 -0.00005 0.00007 -0.00025 -0.00018 2.02854 R14 2.02878 -0.00004 0.00009 -0.00027 -0.00018 2.02860 R15 2.03138 -0.00009 0.00027 -0.00052 -0.00025 2.03113 A1 1.87932 0.00019 -0.00177 0.00497 0.00320 1.88252 A2 1.89238 0.00012 0.00091 -0.00030 0.00060 1.89298 A3 1.90325 -0.00016 -0.00127 0.00238 0.00111 1.90436 A4 1.90785 -0.00018 0.00101 -0.00328 -0.00228 1.90558 A5 1.92663 -0.00013 0.00006 -0.00185 -0.00179 1.92484 A6 1.95264 0.00017 0.00095 -0.00159 -0.00064 1.95200 A7 1.90838 0.00013 0.00036 -0.00004 0.00032 1.90871 A8 1.89722 -0.00010 0.00059 -0.00182 -0.00123 1.89599 A9 1.95241 0.00002 0.00050 -0.00145 -0.00095 1.95147 A10 1.87343 0.00016 -0.00173 0.00495 0.00322 1.87664 A11 1.91746 -0.00016 0.00146 -0.00273 -0.00127 1.91619 A12 1.91314 -0.00005 -0.00128 0.00137 0.00009 1.91322 A13 2.01047 0.00031 -0.00170 0.00391 0.00215 2.01262 A14 2.18475 -0.00045 0.00124 -0.00365 -0.00247 2.18228 A15 2.08793 0.00015 0.00047 -0.00013 0.00028 2.08821 A16 2.01336 0.00052 -0.00192 0.00515 0.00312 2.01648 A17 2.17701 -0.00060 0.00171 -0.00486 -0.00326 2.17375 A18 2.09281 0.00009 0.00020 -0.00022 -0.00012 2.09268 A19 2.12722 -0.00023 0.00150 -0.00318 -0.00171 2.12551 A20 2.12742 -0.00010 0.00068 -0.00156 -0.00090 2.12651 A21 2.02843 0.00034 -0.00216 0.00491 0.00273 2.03116 A22 2.12573 -0.00003 0.00076 -0.00130 -0.00056 2.12518 A23 2.13087 -0.00031 0.00132 -0.00336 -0.00205 2.12881 A24 2.02652 0.00034 -0.00207 0.00476 0.00267 2.02919 D1 0.85872 0.00023 0.00281 0.01428 0.01709 0.87581 D2 -1.18142 0.00003 0.00436 0.00940 0.01376 -1.16767 D3 2.98677 0.00014 0.00524 0.00984 0.01508 3.00185 D4 -1.18544 0.00004 0.00386 0.01033 0.01419 -1.17126 D5 3.05760 -0.00016 0.00540 0.00545 0.01085 3.06845 D6 0.94261 -0.00005 0.00629 0.00589 0.01218 0.95478 D7 2.95829 0.00022 0.00242 0.01605 0.01847 2.97676 D8 0.91814 0.00001 0.00397 0.01117 0.01514 0.93328 D9 -1.19685 0.00012 0.00486 0.01161 0.01646 -1.18039 D10 0.97305 0.00033 0.01472 0.00699 0.02172 0.99477 D11 -2.15987 -0.00012 0.01026 -0.01021 0.00005 -2.15982 D12 3.03430 0.00038 0.01184 0.01339 0.02524 3.05954 D13 -0.09862 -0.00007 0.00739 -0.00381 0.00357 -0.09505 D14 -1.12016 0.00018 0.01383 0.00680 0.02063 -1.09952 D15 2.03010 -0.00028 0.00938 -0.01040 -0.00103 2.02907 D16 1.04071 -0.00041 -0.03196 0.01442 -0.01755 1.02316 D17 -2.10425 0.00014 -0.02753 0.03824 0.01073 -2.09352 D18 -3.11964 -0.00034 -0.03014 0.01150 -0.01865 -3.13829 D19 0.01858 0.00021 -0.02572 0.03533 0.00962 0.02821 D20 -1.06505 -0.00026 -0.03216 0.01673 -0.01544 -1.08049 D21 2.07318 0.00028 -0.02773 0.04056 0.01284 2.08601 D22 0.00604 -0.00015 -0.00287 0.00498 0.00210 0.00814 D23 3.13068 0.00066 0.00288 0.01819 0.02107 -3.13143 D24 -3.12653 -0.00062 -0.00751 -0.01294 -0.02045 3.13621 D25 -0.00189 0.00019 -0.00175 0.00027 -0.00148 -0.00336 D26 -3.13121 -0.00083 -0.00382 -0.02430 -0.02810 3.12388 D27 -0.00266 -0.00012 0.00179 -0.01372 -0.01192 -0.01457 D28 0.00687 -0.00026 0.00081 0.00055 0.00134 0.00821 D29 3.13542 0.00046 0.00641 0.01113 0.01752 -3.13024 Item Value Threshold Converged? Maximum Force 0.001498 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.051415 0.001800 NO RMS Displacement 0.015248 0.001200 NO Predicted change in Energy=-6.944835D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011758 0.721336 0.926397 2 1 0 0.244377 1.206590 1.864498 3 1 0 -1.057637 0.441291 0.971778 4 6 0 0.853526 -0.559627 0.783273 5 1 0 0.782643 -1.144924 1.693493 6 1 0 1.893293 -0.264922 0.663675 7 6 0 0.222583 1.687233 -0.209810 8 1 0 1.222736 2.081075 -0.280702 9 6 0 0.425270 -1.396346 -0.396630 10 1 0 0.463198 -0.904352 -1.351853 11 6 0 -0.684159 2.050344 -1.092052 12 1 0 -1.690392 1.675060 -1.056669 13 1 0 -0.458457 2.735730 -1.886792 14 6 0 -0.001361 -2.638564 -0.314983 15 1 0 -0.310577 -3.188124 -1.183745 16 1 0 -0.062666 -3.158738 0.623588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086788 0.000000 3 H 1.083674 1.754387 0.000000 4 C 1.552439 2.158617 2.165621 0.000000 5 H 2.168510 2.418386 2.534479 1.084481 0.000000 6 H 2.161237 2.515202 3.049861 1.087323 1.751706 7 C 1.509582 2.129376 2.141841 2.536272 3.457939 8 H 2.197715 2.514715 3.075337 2.870830 3.807650 9 C 2.534950 3.452636 2.729187 1.508533 2.135309 10 H 2.838815 3.853423 3.085929 2.197716 3.071491 11 C 2.508490 3.211742 2.643469 3.562761 4.485589 12 H 2.767663 3.534970 2.457063 3.853664 4.650979 13 H 3.488747 4.111498 3.714147 4.439585 5.423859 14 C 3.581908 4.426706 3.500997 2.501795 2.622899 15 H 4.452625 5.377105 4.286844 3.483287 3.694360 16 H 3.892205 4.548650 3.751188 2.760486 2.432013 6 7 8 9 10 6 H 0.000000 7 C 2.713882 0.000000 8 H 2.616332 1.077239 0.000000 9 C 2.135289 3.095875 3.569572 0.000000 10 H 2.552724 2.842265 3.261447 1.075150 0.000000 11 C 3.884107 1.316200 2.072554 3.687020 3.180276 12 H 4.423337 2.092079 3.041922 3.787507 3.373196 13 H 4.586886 2.091753 2.415473 4.480581 3.792863 14 C 3.190872 4.332866 4.875918 1.315973 2.073259 15 H 4.100624 5.000191 5.561563 2.090810 2.417147 16 H 3.493072 4.925378 5.470432 2.094028 3.043214 11 12 13 14 15 11 C 0.000000 12 H 1.074522 0.000000 13 H 1.073456 1.825319 0.000000 14 C 4.801656 4.691510 5.618056 0.000000 15 H 5.252572 5.056737 5.967260 1.073489 0.000000 16 H 5.519439 5.370135 6.418988 1.074828 1.824494 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 0.658650 0.918990 -0.484545 2 1 0 1.008353 1.938944 -0.620596 3 1 0 0.510451 0.484709 -1.466271 4 6 0 -0.700202 0.961094 0.264998 5 1 0 -1.362287 1.662969 -0.230092 6 1 0 -0.529129 1.328352 1.274020 7 6 0 1.698722 0.137952 0.281658 8 1 0 1.967617 0.547086 1.241214 9 6 0 -1.349923 -0.399057 0.324380 10 1 0 -0.771075 -1.168730 0.802382 11 6 0 2.262816 -0.977011 -0.131909 12 1 0 2.016654 -1.417825 -1.080425 13 1 0 2.992112 -1.496253 0.460393 14 6 0 -2.529696 -0.685347 -0.183517 15 1 0 -2.943238 -1.674512 -0.129548 16 1 0 -3.131665 0.055534 -0.677465 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9605447 1.9414713 1.6660452 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 217.7723555021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\Guache\Guachecalc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000087 0.000300 -0.000277 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692651966 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000372972 0.000495846 0.000073722 2 1 -0.000014233 -0.000001124 -0.000093667 3 1 0.000016127 0.000021983 -0.000042167 4 6 0.000941260 -0.000420919 -0.000241858 5 1 -0.000090621 0.000028205 -0.000104526 6 1 -0.000049313 0.000023731 0.000205534 7 6 0.000374614 -0.000511661 0.000051163 8 1 -0.000017433 0.000107441 0.000168208 9 6 -0.000694511 0.000696274 0.000078243 10 1 0.000240375 -0.000104387 0.000045093 11 6 -0.000257041 -0.000140788 -0.000370118 12 1 -0.000014486 0.000150982 0.000093820 13 1 -0.000064569 0.000153825 0.000111343 14 6 -0.000322624 -0.000357103 0.000065360 15 1 0.000194745 -0.000101681 -0.000011832 16 1 0.000130683 -0.000040622 -0.000028317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941260 RMS 0.000276749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472071 RMS 0.000133907 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= -4.92D-05 DEPred=-6.94D-05 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 8.40D-02 DXNew= 2.4000D+00 2.5199D-01 Trust test= 7.09D-01 RLast= 8.40D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00244 0.00263 0.01265 0.01727 Eigenvalues --- 0.02645 0.02681 0.02703 0.03676 0.03960 Eigenvalues --- 0.04523 0.05227 0.05356 0.09068 0.09576 Eigenvalues --- 0.12602 0.12953 0.14474 0.15994 0.15999 Eigenvalues --- 0.16000 0.16004 0.16028 0.20229 0.21965 Eigenvalues --- 0.22012 0.23115 0.27419 0.28536 0.29507 Eigenvalues --- 0.36682 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37241 0.37269 0.37564 Eigenvalues --- 0.53928 0.60375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.85401925D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77501 0.22123 -0.06470 0.06846 Iteration 1 RMS(Cart)= 0.01419551 RMS(Int)= 0.00007050 Iteration 2 RMS(Cart)= 0.00010376 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05373 -0.00008 0.00012 -0.00036 -0.00024 2.05349 R2 2.04785 -0.00002 0.00017 -0.00024 -0.00007 2.04778 R3 2.93368 0.00042 -0.00112 0.00241 0.00128 2.93497 R4 2.85270 -0.00019 0.00048 -0.00070 -0.00022 2.85248 R5 2.04937 -0.00010 0.00003 -0.00025 -0.00022 2.04915 R6 2.05474 -0.00006 0.00020 -0.00048 -0.00028 2.05446 R7 2.85072 -0.00004 0.00058 -0.00027 0.00031 2.85103 R8 2.03569 0.00001 0.00002 -0.00005 -0.00003 2.03566 R9 2.48726 0.00039 -0.00029 0.00106 0.00077 2.48803 R10 2.03174 -0.00008 0.00006 -0.00022 -0.00016 2.03158 R11 2.48683 0.00047 -0.00032 0.00125 0.00094 2.48776 R12 2.03055 -0.00004 0.00003 -0.00013 -0.00010 2.03046 R13 2.02854 0.00000 0.00000 -0.00001 -0.00001 2.02852 R14 2.02860 0.00001 -0.00001 0.00001 0.00000 2.02860 R15 2.03113 -0.00001 0.00003 -0.00007 -0.00004 2.03109 A1 1.88252 0.00002 -0.00032 0.00045 0.00013 1.88265 A2 1.89298 -0.00002 -0.00017 0.00058 0.00041 1.89340 A3 1.90436 -0.00005 -0.00010 -0.00093 -0.00103 1.90333 A4 1.90558 0.00003 0.00029 0.00017 0.00046 1.90604 A5 1.92484 -0.00004 -0.00016 -0.00043 -0.00059 1.92424 A6 1.95200 0.00006 0.00043 0.00019 0.00062 1.95262 A7 1.90871 0.00003 -0.00028 -0.00019 -0.00048 1.90823 A8 1.89599 -0.00001 0.00017 0.00038 0.00056 1.89655 A9 1.95147 -0.00016 0.00044 -0.00079 -0.00035 1.95111 A10 1.87664 -0.00003 -0.00022 0.00018 -0.00004 1.87661 A11 1.91619 -0.00004 -0.00039 -0.00101 -0.00140 1.91479 A12 1.91322 0.00022 0.00026 0.00148 0.00174 1.91496 A13 2.01262 -0.00005 0.00014 -0.00023 -0.00007 2.01255 A14 2.18228 -0.00005 -0.00003 -0.00044 -0.00044 2.18184 A15 2.08821 0.00010 -0.00013 0.00067 0.00057 2.08878 A16 2.01648 0.00001 -0.00006 0.00034 0.00031 2.01679 A17 2.17375 -0.00005 0.00022 -0.00059 -0.00035 2.17340 A18 2.09268 0.00004 -0.00010 0.00028 0.00020 2.09289 A19 2.12551 0.00000 0.00005 -0.00010 -0.00004 2.12548 A20 2.12651 0.00001 -0.00004 0.00003 -0.00001 2.12650 A21 2.03116 -0.00001 -0.00003 0.00007 0.00005 2.03120 A22 2.12518 0.00005 -0.00012 0.00033 0.00021 2.12539 A23 2.12881 -0.00002 0.00010 -0.00035 -0.00025 2.12856 A24 2.02919 -0.00002 0.00001 0.00002 0.00004 2.02923 D1 0.87581 0.00005 -0.00029 0.00299 0.00270 0.87852 D2 -1.16767 0.00008 0.00003 0.00267 0.00270 -1.16497 D3 3.00185 -0.00008 -0.00069 0.00106 0.00037 3.00222 D4 -1.17126 0.00003 0.00003 0.00203 0.00206 -1.16920 D5 3.06845 0.00005 0.00035 0.00170 0.00205 3.07050 D6 0.95478 -0.00011 -0.00037 0.00010 -0.00027 0.95451 D7 2.97676 0.00002 -0.00025 0.00233 0.00208 2.97884 D8 0.93328 0.00004 0.00007 0.00201 0.00207 0.93536 D9 -1.18039 -0.00012 -0.00065 0.00040 -0.00025 -1.18064 D10 0.99477 -0.00005 0.01300 -0.00064 0.01235 1.00712 D11 -2.15982 0.00013 0.01984 -0.00052 0.01932 -2.14050 D12 3.05954 -0.00008 0.01245 -0.00092 0.01154 3.07108 D13 -0.09505 0.00010 0.01930 -0.00079 0.01851 -0.07655 D14 -1.09952 -0.00003 0.01300 -0.00087 0.01213 -1.08739 D15 2.02907 0.00015 0.01984 -0.00074 0.01910 2.04817 D16 1.02316 0.00014 -0.00993 -0.00035 -0.01028 1.01288 D17 -2.09352 -0.00009 -0.01765 -0.00171 -0.01937 -2.11289 D18 -3.13829 0.00004 -0.01026 -0.00182 -0.01208 3.13281 D19 0.02821 -0.00019 -0.01799 -0.00318 -0.02117 0.00704 D20 -1.08049 0.00011 -0.01061 -0.00132 -0.01193 -1.09241 D21 2.08601 -0.00012 -0.01833 -0.00268 -0.02101 2.06500 D22 0.00814 0.00006 -0.00236 0.00032 -0.00204 0.00610 D23 -3.13143 -0.00027 -0.00700 -0.00021 -0.00721 -3.13865 D24 3.13621 0.00024 0.00476 0.00044 0.00520 3.14142 D25 -0.00336 -0.00008 0.00012 -0.00008 0.00003 -0.00333 D26 3.12388 0.00031 0.00774 0.00027 0.00801 3.13189 D27 -0.01457 0.00000 0.00355 -0.00059 0.00295 -0.01162 D28 0.00821 0.00007 -0.00031 -0.00114 -0.00144 0.00676 D29 -3.13024 -0.00024 -0.00450 -0.00201 -0.00650 -3.13675 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.055448 0.001800 NO RMS Displacement 0.014190 0.001200 NO Predicted change in Energy=-9.396573D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014313 0.722650 0.921388 2 1 0 0.241177 1.210360 1.858243 3 1 0 -1.061239 0.446407 0.965051 4 6 0 0.847782 -0.561895 0.783872 5 1 0 0.770951 -1.145039 1.694853 6 1 0 1.888998 -0.271368 0.668054 7 6 0 0.225060 1.685154 -0.216495 8 1 0 1.229405 2.067034 -0.293127 9 6 0 0.419159 -1.400529 -0.394751 10 1 0 0.451086 -0.908489 -1.350074 11 6 0 -0.684843 2.064146 -1.089365 12 1 0 -1.696317 1.704402 -1.044751 13 1 0 -0.457514 2.751172 -1.882212 14 6 0 0.007976 -2.648423 -0.312420 15 1 0 -0.295518 -3.202063 -1.180608 16 1 0 -0.041233 -3.170455 0.625805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086662 0.000000 3 H 1.083638 1.754338 0.000000 4 C 1.553118 2.159429 2.166531 0.000000 5 H 2.168674 2.419765 2.534212 1.084364 0.000000 6 H 2.162138 2.515429 3.050787 1.087176 1.751469 7 C 1.509467 2.128433 2.141287 2.537272 3.458502 8 H 2.197555 2.517713 3.075141 2.866502 3.805214 9 C 2.535352 3.453173 2.729800 1.508700 2.134356 10 H 2.834916 3.850569 3.079395 2.198004 3.070806 11 C 2.508455 3.205442 2.641851 3.571281 4.491110 12 H 2.767432 3.524959 2.454624 3.866834 4.659631 13 H 3.488768 4.105275 3.712592 4.448395 5.430008 14 C 3.589834 4.433550 3.514701 2.502144 2.621343 15 H 4.461035 5.384435 4.301339 3.483791 3.692829 16 H 3.904403 4.559627 3.773220 2.760420 2.429984 6 7 8 9 10 6 H 0.000000 7 C 2.716449 0.000000 8 H 2.612863 1.077225 0.000000 9 C 2.136582 3.096916 3.562417 0.000000 10 H 2.558584 2.839555 3.252177 1.075066 0.000000 11 C 3.894586 1.316609 2.073246 3.702065 3.192939 12 H 4.437550 2.092384 3.042416 3.812917 3.395844 13 H 4.598448 2.092108 2.416388 4.496412 3.808129 14 C 3.185900 4.340071 4.871118 1.316468 2.073751 15 H 4.096173 5.008533 5.556653 2.091378 2.417978 16 H 3.483143 4.935314 5.467197 2.094310 3.043512 11 12 13 14 15 11 C 0.000000 12 H 1.074471 0.000000 13 H 1.073448 1.825296 0.000000 14 C 4.826173 4.731596 5.642389 0.000000 15 H 5.281369 5.104321 5.996625 1.073488 0.000000 16 H 5.545907 5.412420 6.444309 1.074805 1.824496 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 0.660131 0.916549 -0.481272 2 1 0 1.011111 1.936370 -0.613980 3 1 0 0.517436 0.483461 -1.464300 4 6 0 -0.703110 0.957744 0.261730 5 1 0 -1.362985 1.658635 -0.237429 6 1 0 -0.538103 1.325727 1.271340 7 6 0 1.696874 0.134878 0.288562 8 1 0 1.952641 0.536439 1.254868 9 6 0 -1.352892 -0.402789 0.315656 10 1 0 -0.772507 -1.175553 0.786565 11 6 0 2.278013 -0.968604 -0.133415 12 1 0 2.048316 -1.398607 -1.090924 13 1 0 3.008777 -1.485878 0.458787 14 6 0 -2.539479 -0.683180 -0.180813 15 1 0 -2.956458 -1.670821 -0.125403 16 1 0 -3.145453 0.062645 -0.662213 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0142157 1.9282355 1.6583025 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 217.6359192819 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\Guache\Guachecalc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001202 0.000505 -0.000613 Ang= -0.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692660800 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -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 -0.000036629 0.000140314 -0.000120460 2 1 0.000041167 -0.000029962 0.000044738 3 1 0.000013466 -0.000043043 0.000020924 4 6 -0.000011990 -0.000170326 -0.000069007 5 1 0.000002603 0.000043324 0.000034257 6 1 -0.000016106 0.000046367 -0.000016088 7 6 -0.000162044 -0.000079942 -0.000082574 8 1 0.000012116 0.000015355 0.000012239 9 6 -0.000036013 -0.000123347 0.000082565 10 1 -0.000020535 0.000015244 -0.000002181 11 6 0.000150955 -0.000038783 0.000105179 12 1 0.000010445 -0.000005520 -0.000006682 13 1 -0.000011647 0.000015131 0.000007204 14 6 0.000090216 0.000205463 -0.000014511 15 1 0.000012653 0.000001384 0.000003681 16 1 -0.000038657 0.000008341 0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205463 RMS 0.000069895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224671 RMS 0.000045248 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= -8.83D-06 DEPred=-9.40D-06 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 2.4000D+00 1.7535D-01 Trust test= 9.40D-01 RLast= 5.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00244 0.00262 0.01266 0.01725 Eigenvalues --- 0.02677 0.02695 0.02700 0.03678 0.04003 Eigenvalues --- 0.04649 0.05224 0.05359 0.09054 0.09505 Eigenvalues --- 0.12726 0.13004 0.14768 0.15969 0.16000 Eigenvalues --- 0.16000 0.16005 0.16029 0.20511 0.21836 Eigenvalues --- 0.22008 0.22930 0.27334 0.28538 0.30018 Eigenvalues --- 0.36697 0.37219 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37243 0.37277 0.37603 Eigenvalues --- 0.53944 0.61631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.66222923D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80359 0.14882 0.05455 -0.01390 0.00694 Iteration 1 RMS(Cart)= 0.00224944 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05349 0.00003 0.00007 0.00001 0.00008 2.05357 R2 2.04778 0.00000 0.00003 -0.00004 -0.00001 2.04777 R3 2.93497 -0.00003 -0.00040 0.00045 0.00005 2.93501 R4 2.85248 -0.00009 0.00006 -0.00040 -0.00034 2.85214 R5 2.04915 0.00001 0.00004 -0.00002 0.00001 2.04917 R6 2.05446 0.00000 0.00009 -0.00009 0.00000 2.05446 R7 2.85103 -0.00012 -0.00004 -0.00039 -0.00043 2.85060 R8 2.03566 0.00002 0.00001 0.00003 0.00004 2.03570 R9 2.48803 -0.00018 -0.00019 -0.00009 -0.00028 2.48775 R10 2.03158 0.00001 0.00003 -0.00003 0.00001 2.03159 R11 2.48776 -0.00022 -0.00024 -0.00011 -0.00034 2.48742 R12 2.03046 -0.00001 0.00002 -0.00004 -0.00002 2.03043 R13 2.02852 0.00000 0.00001 0.00000 0.00001 2.02853 R14 2.02860 -0.00001 0.00000 -0.00001 -0.00001 2.02859 R15 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03108 A1 1.88265 0.00001 -0.00009 0.00022 0.00013 1.88278 A2 1.89340 -0.00003 -0.00014 -0.00021 -0.00035 1.89304 A3 1.90333 0.00003 0.00020 0.00000 0.00020 1.90353 A4 1.90604 -0.00003 -0.00003 -0.00021 -0.00024 1.90579 A5 1.92424 0.00005 0.00015 0.00028 0.00043 1.92468 A6 1.95262 -0.00003 -0.00010 -0.00007 -0.00016 1.95245 A7 1.90823 -0.00002 0.00005 -0.00018 -0.00013 1.90810 A8 1.89655 -0.00001 -0.00008 -0.00025 -0.00033 1.89622 A9 1.95111 -0.00006 0.00012 -0.00039 -0.00027 1.95084 A10 1.87661 0.00001 -0.00005 0.00022 0.00016 1.87677 A11 1.91479 0.00006 0.00024 0.00027 0.00050 1.91529 A12 1.91496 0.00002 -0.00028 0.00036 0.00007 1.91504 A13 2.01255 -0.00003 0.00001 -0.00020 -0.00018 2.01237 A14 2.18184 0.00005 0.00012 0.00012 0.00025 2.18209 A15 2.08878 -0.00002 -0.00014 0.00008 -0.00006 2.08872 A16 2.01679 -0.00001 -0.00010 0.00002 -0.00008 2.01671 A17 2.17340 0.00001 0.00013 -0.00008 0.00006 2.17346 A18 2.09289 0.00000 -0.00005 0.00006 0.00001 2.09290 A19 2.12548 -0.00001 0.00002 -0.00004 -0.00002 2.12546 A20 2.12650 0.00001 0.00000 0.00007 0.00007 2.12658 A21 2.03120 -0.00001 -0.00003 -0.00003 -0.00005 2.03115 A22 2.12539 -0.00001 -0.00006 0.00005 0.00000 2.12539 A23 2.12856 0.00001 0.00008 -0.00003 0.00005 2.12861 A24 2.02923 0.00000 -0.00002 -0.00003 -0.00005 2.02918 D1 0.87852 -0.00002 -0.00114 0.00054 -0.00060 0.87792 D2 -1.16497 -0.00001 -0.00106 0.00053 -0.00053 -1.16550 D3 3.00222 0.00000 -0.00073 0.00050 -0.00023 3.00199 D4 -1.16920 0.00000 -0.00093 0.00052 -0.00042 -1.16962 D5 3.07050 0.00001 -0.00086 0.00050 -0.00036 3.07015 D6 0.95451 0.00003 -0.00052 0.00047 -0.00005 0.95446 D7 2.97884 -0.00002 -0.00104 0.00035 -0.00069 2.97815 D8 0.93536 -0.00001 -0.00097 0.00034 -0.00063 0.93473 D9 -1.18064 0.00001 -0.00063 0.00031 -0.00032 -1.18096 D10 1.00712 -0.00004 -0.00246 -0.00066 -0.00311 1.00401 D11 -2.14050 -0.00003 -0.00250 0.00003 -0.00247 -2.14297 D12 3.07108 0.00001 -0.00236 -0.00022 -0.00258 3.06850 D13 -0.07655 0.00003 -0.00240 0.00047 -0.00193 -0.07848 D14 -1.08739 -0.00001 -0.00235 -0.00034 -0.00270 -1.09009 D15 2.04817 0.00000 -0.00240 0.00035 -0.00205 2.04612 D16 1.01288 0.00000 0.00269 -0.00012 0.00257 1.01545 D17 -2.11289 0.00001 0.00289 0.00028 0.00317 -2.10972 D18 3.13281 -0.00002 0.00300 -0.00043 0.00257 3.13538 D19 0.00704 -0.00001 0.00319 -0.00002 0.00317 0.01021 D20 -1.09241 0.00003 0.00291 0.00021 0.00311 -1.08930 D21 2.06500 0.00004 0.00310 0.00061 0.00371 2.06871 D22 0.00610 -0.00002 0.00024 -0.00068 -0.00044 0.00566 D23 -3.13865 -0.00002 0.00014 -0.00083 -0.00069 -3.13933 D24 3.14142 0.00000 0.00019 0.00004 0.00023 -3.14154 D25 -0.00333 -0.00001 0.00010 -0.00012 -0.00002 -0.00335 D26 3.13189 0.00001 -0.00001 -0.00011 -0.00011 3.13178 D27 -0.01162 0.00003 0.00000 0.00057 0.00058 -0.01104 D28 0.00676 0.00001 0.00020 0.00031 0.00051 0.00727 D29 -3.13675 0.00004 0.00021 0.00099 0.00120 -3.13555 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.008046 0.001800 NO RMS Displacement 0.002250 0.001200 NO Predicted change in Energy=-4.285016D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014001 0.722225 0.921714 2 1 0 0.241719 1.209549 1.858756 3 1 0 -1.060654 0.445025 0.965764 4 6 0 0.848898 -0.561739 0.783536 5 1 0 0.773112 -1.144825 1.694650 6 1 0 1.889731 -0.270141 0.666973 7 6 0 0.224639 1.685023 -0.215834 8 1 0 1.228184 2.069388 -0.290807 9 6 0 0.420030 -1.400041 -0.394943 10 1 0 0.453490 -0.908330 -1.350390 11 6 0 -0.684723 2.062180 -1.089838 12 1 0 -1.695436 1.700144 -1.046799 13 1 0 -0.457900 2.750114 -1.882050 14 6 0 0.006347 -2.646909 -0.312492 15 1 0 -0.297332 -3.200336 -1.180745 16 1 0 -0.045486 -3.168262 0.625967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086703 0.000000 3 H 1.083634 1.754453 0.000000 4 C 1.553142 2.159219 2.166372 0.000000 5 H 2.168607 2.419171 2.534087 1.084372 0.000000 6 H 2.161915 2.515109 3.050493 1.087176 1.751580 7 C 1.509286 2.128448 2.141436 2.537002 3.458152 8 H 2.197288 2.516557 3.075111 2.867211 3.805299 9 C 2.534952 3.452668 2.729142 1.508474 2.134527 10 H 2.835440 3.850829 3.080385 2.197753 3.070889 11 C 2.508324 3.206162 2.642350 3.570220 4.490383 12 H 2.767417 3.526401 2.455338 3.865214 4.658661 13 H 3.488620 4.105659 3.713057 4.447633 5.429431 14 C 3.588140 4.431928 3.511764 2.501821 2.621603 15 H 4.459495 5.382957 4.298699 3.483452 3.693084 16 H 3.901839 4.557136 3.768537 2.760202 2.430325 6 7 8 9 10 6 H 0.000000 7 C 2.715611 0.000000 8 H 2.613117 1.077247 0.000000 9 C 2.136437 3.096429 3.563831 0.000000 10 H 2.557309 2.839907 3.254178 1.075071 0.000000 11 C 3.892803 1.316461 2.073093 3.700044 3.191762 12 H 4.435365 2.092229 3.042272 3.809364 3.393257 13 H 4.596828 2.092022 2.416262 4.495111 3.807559 14 C 3.186772 4.338506 4.872044 1.316288 2.073602 15 H 4.096749 5.007019 5.557803 2.091209 2.417810 16 H 3.485090 4.933150 5.467695 2.094175 3.043396 11 12 13 14 15 11 C 0.000000 12 H 1.074460 0.000000 13 H 1.073453 1.825261 0.000000 14 C 4.822589 4.725690 5.639760 0.000000 15 H 5.277538 5.097778 5.993785 1.073483 0.000000 16 H 5.541672 5.405725 6.441072 1.074802 1.824462 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 0.659690 0.916514 -0.481931 2 1 0 1.010322 1.936415 -0.615288 3 1 0 0.515758 0.483097 -1.464630 4 6 0 -0.702876 0.958171 0.262333 5 1 0 -1.362860 1.659353 -0.236293 6 1 0 -0.536471 1.326148 1.271716 7 6 0 1.696837 0.135297 0.287464 8 1 0 1.955198 0.539011 1.252205 9 6 0 -1.352444 -0.402183 0.317031 10 1 0 -0.772563 -1.174215 0.789770 11 6 0 2.276028 -0.969595 -0.133035 12 1 0 2.043924 -1.401660 -1.089022 13 1 0 3.007738 -1.486049 0.458724 14 6 0 -2.537829 -0.683556 -0.181271 15 1 0 -2.954657 -1.671221 -0.125247 16 1 0 -3.142830 0.061234 -0.665483 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080432 1.9301992 1.6595864 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 217.6660767961 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\Guache\Guachecalc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000272 -0.000082 0.000049 Ang= 0.03 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) = -231.692661198 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 -0.000018555 0.000042626 -0.000021809 2 1 0.000002187 -0.000002813 0.000004541 3 1 0.000005311 -0.000008419 0.000005650 4 6 0.000021426 -0.000055196 -0.000011110 5 1 0.000001882 0.000013695 0.000002067 6 1 -0.000004424 0.000005621 0.000000617 7 6 -0.000011831 0.000006379 0.000039957 8 1 0.000008266 -0.000005055 -0.000004521 9 6 0.000002746 0.000025532 0.000014292 10 1 0.000013641 -0.000001697 -0.000004172 11 6 -0.000000095 0.000017177 -0.000011953 12 1 -0.000004369 -0.000002155 -0.000003733 13 1 -0.000000519 -0.000008466 -0.000005221 14 6 -0.000029945 -0.000013639 -0.000004614 15 1 0.000000564 -0.000004051 0.000001808 16 1 0.000013715 -0.000009539 -0.000001799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055196 RMS 0.000015559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043618 RMS 0.000009141 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= -3.98D-07 DEPred=-4.29D-07 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.00D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00242 0.00260 0.01337 0.01740 Eigenvalues --- 0.02667 0.02696 0.03033 0.03684 0.03978 Eigenvalues --- 0.04649 0.05234 0.05360 0.08822 0.09099 Eigenvalues --- 0.12675 0.12978 0.14680 0.15962 0.15999 Eigenvalues --- 0.16001 0.16010 0.16031 0.20311 0.21596 Eigenvalues --- 0.22007 0.22850 0.26985 0.28538 0.31573 Eigenvalues --- 0.36684 0.37188 0.37222 0.37230 0.37230 Eigenvalues --- 0.37231 0.37237 0.37246 0.37288 0.37624 Eigenvalues --- 0.53981 0.64802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.47935057D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86987 0.10227 0.02273 0.00887 -0.00374 Iteration 1 RMS(Cart)= 0.00049256 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05357 0.00000 0.00000 0.00002 0.00001 2.05358 R2 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R3 2.93501 0.00004 -0.00003 0.00019 0.00016 2.93517 R4 2.85214 -0.00001 0.00005 -0.00011 -0.00006 2.85207 R5 2.04917 -0.00001 0.00000 -0.00001 -0.00001 2.04915 R6 2.05446 0.00000 0.00001 -0.00002 -0.00001 2.05445 R7 2.85060 0.00000 0.00004 -0.00010 -0.00006 2.85054 R8 2.03570 0.00001 -0.00001 0.00002 0.00002 2.03572 R9 2.48775 0.00002 0.00001 0.00001 0.00001 2.48776 R10 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R11 2.48742 0.00003 0.00001 0.00002 0.00003 2.48745 R12 2.03043 0.00000 0.00000 0.00001 0.00001 2.03044 R13 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 A1 1.88278 0.00000 -0.00001 0.00002 0.00001 1.88279 A2 1.89304 -0.00001 0.00002 -0.00012 -0.00010 1.89294 A3 1.90353 0.00000 0.00002 0.00000 0.00001 1.90354 A4 1.90579 -0.00001 0.00002 -0.00010 -0.00008 1.90571 A5 1.92468 0.00001 -0.00003 0.00017 0.00014 1.92482 A6 1.95245 0.00001 -0.00001 0.00002 0.00001 1.95247 A7 1.90810 -0.00001 0.00003 -0.00012 -0.00009 1.90801 A8 1.89622 0.00000 0.00003 -0.00011 -0.00008 1.89614 A9 1.95084 0.00000 0.00004 -0.00006 -0.00002 1.95082 A10 1.87677 0.00000 -0.00002 0.00003 0.00002 1.87679 A11 1.91529 0.00001 -0.00004 0.00016 0.00012 1.91541 A12 1.91504 0.00000 -0.00004 0.00009 0.00005 1.91509 A13 2.01237 -0.00001 0.00003 -0.00010 -0.00006 2.01231 A14 2.18209 0.00002 -0.00002 0.00011 0.00009 2.18217 A15 2.08872 -0.00001 -0.00002 -0.00002 -0.00003 2.08869 A16 2.01671 -0.00001 0.00001 -0.00004 -0.00004 2.01668 A17 2.17346 0.00001 0.00000 0.00005 0.00005 2.17351 A18 2.09290 0.00000 -0.00001 0.00000 -0.00001 2.09289 A19 2.12546 0.00000 -0.00001 0.00001 0.00001 2.12546 A20 2.12658 0.00000 -0.00001 0.00003 0.00002 2.12659 A21 2.03115 0.00000 0.00002 -0.00004 -0.00002 2.03112 A22 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A23 2.12861 0.00000 -0.00001 0.00002 0.00002 2.12863 A24 2.02918 -0.00001 0.00002 -0.00005 -0.00003 2.02915 D1 0.87792 -0.00001 -0.00017 -0.00046 -0.00063 0.87729 D2 -1.16550 0.00000 -0.00018 -0.00037 -0.00055 -1.16605 D3 3.00199 0.00000 -0.00017 -0.00038 -0.00055 3.00145 D4 -1.16962 0.00000 -0.00017 -0.00036 -0.00053 -1.17015 D5 3.07015 0.00001 -0.00018 -0.00028 -0.00046 3.06969 D6 0.95446 0.00000 -0.00017 -0.00028 -0.00045 0.95401 D7 2.97815 -0.00001 -0.00014 -0.00053 -0.00067 2.97748 D8 0.93473 0.00000 -0.00015 -0.00044 -0.00059 0.93414 D9 -1.18096 0.00000 -0.00014 -0.00045 -0.00059 -1.18155 D10 1.00401 0.00000 -0.00046 0.00033 -0.00013 1.00388 D11 -2.14297 -0.00001 -0.00058 -0.00010 -0.00068 -2.14365 D12 3.06850 0.00001 -0.00049 0.00046 -0.00003 3.06847 D13 -0.07848 0.00000 -0.00060 0.00002 -0.00058 -0.07906 D14 -1.09009 0.00000 -0.00049 0.00047 -0.00002 -1.09011 D15 2.04612 0.00000 -0.00061 0.00003 -0.00057 2.04554 D16 1.01545 0.00000 0.00068 0.00031 0.00099 1.01644 D17 -2.10972 0.00000 0.00065 0.00015 0.00080 -2.10892 D18 3.13538 0.00000 0.00071 0.00023 0.00094 3.13632 D19 0.01021 0.00000 0.00069 0.00007 0.00075 0.01096 D20 -1.08930 0.00001 0.00064 0.00042 0.00107 -1.08823 D21 2.06871 0.00000 0.00062 0.00026 0.00088 2.06959 D22 0.00566 0.00000 0.00017 0.00007 0.00023 0.00589 D23 -3.13933 0.00001 0.00016 0.00038 0.00054 -3.13880 D24 -3.14154 -0.00001 0.00004 -0.00038 -0.00034 3.14131 D25 -0.00335 0.00000 0.00004 -0.00007 -0.00003 -0.00338 D26 3.13178 0.00000 -0.00002 0.00017 0.00015 3.13192 D27 -0.01104 -0.00001 -0.00013 -0.00018 -0.00032 -0.01136 D28 0.00727 0.00000 -0.00005 0.00000 -0.00005 0.00722 D29 -3.13555 -0.00002 -0.00016 -0.00035 -0.00051 -3.13606 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001400 0.001800 YES RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-3.610792D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5531 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5093 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0844 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0872 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5085 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0772 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0751 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3163 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0745 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0735 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8754 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4634 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.064 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1939 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.2758 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.8673 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.3261 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.6453 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.775 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.5309 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.738 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.7234 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.3003 -DE/DX = 0.0 ! ! A14 A(1,7,11) 125.0243 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.6747 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5492 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.5298 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.9143 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.7797 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8438 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3762 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.7758 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.9606 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2635 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 50.301 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -66.7783 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 172.0016 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -67.0141 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 175.9065 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 54.6865 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 170.6354 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 53.556 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -67.664 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 57.5257 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -122.7829 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 175.8121 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -4.4965 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -62.4575 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 117.2339 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 58.1812 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) -120.8781 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 179.6441 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) 0.5848 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -62.4122 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) 118.5284 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) 0.3243 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) -179.8706 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 180.0032 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.1917 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) 179.4375 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) -0.6328 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 0.4166 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -179.6537 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014001 0.722225 0.921714 2 1 0 0.241719 1.209549 1.858756 3 1 0 -1.060654 0.445025 0.965764 4 6 0 0.848898 -0.561739 0.783536 5 1 0 0.773112 -1.144825 1.694650 6 1 0 1.889731 -0.270141 0.666973 7 6 0 0.224639 1.685023 -0.215834 8 1 0 1.228184 2.069388 -0.290807 9 6 0 0.420030 -1.400041 -0.394943 10 1 0 0.453490 -0.908330 -1.350390 11 6 0 -0.684723 2.062180 -1.089838 12 1 0 -1.695436 1.700144 -1.046799 13 1 0 -0.457900 2.750114 -1.882050 14 6 0 0.006347 -2.646909 -0.312492 15 1 0 -0.297332 -3.200336 -1.180745 16 1 0 -0.045486 -3.168262 0.625967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086703 0.000000 3 H 1.083634 1.754453 0.000000 4 C 1.553142 2.159219 2.166372 0.000000 5 H 2.168607 2.419171 2.534087 1.084372 0.000000 6 H 2.161915 2.515109 3.050493 1.087176 1.751580 7 C 1.509286 2.128448 2.141436 2.537002 3.458152 8 H 2.197288 2.516557 3.075111 2.867211 3.805299 9 C 2.534952 3.452668 2.729142 1.508474 2.134527 10 H 2.835440 3.850829 3.080385 2.197753 3.070889 11 C 2.508324 3.206162 2.642350 3.570220 4.490383 12 H 2.767417 3.526401 2.455338 3.865214 4.658661 13 H 3.488620 4.105659 3.713057 4.447633 5.429431 14 C 3.588140 4.431928 3.511764 2.501821 2.621603 15 H 4.459495 5.382957 4.298699 3.483452 3.693084 16 H 3.901839 4.557136 3.768537 2.760202 2.430325 6 7 8 9 10 6 H 0.000000 7 C 2.715611 0.000000 8 H 2.613117 1.077247 0.000000 9 C 2.136437 3.096429 3.563831 0.000000 10 H 2.557309 2.839907 3.254178 1.075071 0.000000 11 C 3.892803 1.316461 2.073093 3.700044 3.191762 12 H 4.435365 2.092229 3.042272 3.809364 3.393257 13 H 4.596828 2.092022 2.416262 4.495111 3.807559 14 C 3.186772 4.338506 4.872044 1.316288 2.073602 15 H 4.096749 5.007019 5.557803 2.091209 2.417810 16 H 3.485090 4.933150 5.467695 2.094175 3.043396 11 12 13 14 15 11 C 0.000000 12 H 1.074460 0.000000 13 H 1.073453 1.825261 0.000000 14 C 4.822589 4.725690 5.639760 0.000000 15 H 5.277538 5.097778 5.993785 1.073483 0.000000 16 H 5.541672 5.405725 6.441072 1.074802 1.824462 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 0.659690 0.916514 -0.481931 2 1 0 1.010322 1.936415 -0.615288 3 1 0 0.515758 0.483097 -1.464630 4 6 0 -0.702876 0.958171 0.262333 5 1 0 -1.362860 1.659353 -0.236293 6 1 0 -0.536471 1.326148 1.271716 7 6 0 1.696837 0.135297 0.287464 8 1 0 1.955198 0.539011 1.252205 9 6 0 -1.352444 -0.402183 0.317031 10 1 0 -0.772563 -1.174215 0.789770 11 6 0 2.276028 -0.969595 -0.133035 12 1 0 2.043924 -1.401660 -1.089022 13 1 0 3.007738 -1.486049 0.458724 14 6 0 -2.537829 -0.683556 -0.181271 15 1 0 -2.954657 -1.671221 -0.125247 16 1 0 -3.142830 0.061234 -0.665483 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080432 1.9301992 1.6595864 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15411 -1.09977 -1.04994 -0.97709 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29152 0.30097 0.30628 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38114 0.38941 0.43556 0.50520 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86675 0.87433 0.94277 Alpha virt. eigenvalues -- 0.95012 0.96970 1.01305 1.02700 1.04077 Alpha virt. eigenvalues -- 1.08678 1.10369 1.11576 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17227 1.19478 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38377 1.40008 1.40324 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53728 1.59663 1.63883 1.66024 Alpha virt. eigenvalues -- 1.73925 1.77064 2.01327 2.08161 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455954 0.386859 0.388738 0.248828 -0.037506 -0.048720 2 H 0.386859 0.503814 -0.021919 -0.044838 -0.002191 -0.000460 3 H 0.388738 -0.021919 0.489429 -0.041343 -0.000747 0.003157 4 C 0.248828 -0.044838 -0.041343 5.462642 0.393969 0.383749 5 H -0.037506 -0.002191 -0.000747 0.393969 0.491677 -0.023284 6 H -0.048720 -0.000460 0.003157 0.383749 -0.023284 0.514265 7 C 0.270173 -0.048694 -0.048867 -0.091484 0.003526 -0.001454 8 H -0.040623 -0.000653 0.002209 0.000039 -0.000037 0.001978 9 C -0.090468 0.004086 -0.000313 0.265666 -0.050619 -0.048376 10 H -0.001729 0.000020 0.000339 -0.039525 0.002173 -0.000046 11 C -0.078910 0.001058 0.001851 0.000618 -0.000048 0.000180 12 H -0.001787 0.000055 0.002248 0.000001 0.000000 0.000006 13 H 0.002580 -0.000063 0.000054 -0.000071 0.000001 0.000000 14 C 0.000544 -0.000026 0.000861 -0.080368 0.001973 0.000662 15 H -0.000070 0.000001 -0.000011 0.002671 0.000058 -0.000066 16 H 0.000013 -0.000001 0.000046 -0.001841 0.002397 0.000083 7 8 9 10 11 12 1 C 0.270173 -0.040623 -0.090468 -0.001729 -0.078910 -0.001787 2 H -0.048694 -0.000653 0.004086 0.000020 0.001058 0.000055 3 H -0.048867 0.002209 -0.000313 0.000339 0.001851 0.002248 4 C -0.091484 0.000039 0.265666 -0.039525 0.000618 0.000001 5 H 0.003526 -0.000037 -0.050619 0.002173 -0.000048 0.000000 6 H -0.001454 0.001978 -0.048376 -0.000046 0.000180 0.000006 7 C 5.288933 0.397754 -0.000178 0.004264 0.541972 -0.054382 8 H 0.397754 0.460386 0.000154 0.000078 -0.041053 0.002299 9 C -0.000178 0.000154 5.290744 0.394983 0.000108 0.000066 10 H 0.004264 0.000078 0.394983 0.441859 0.001674 0.000050 11 C 0.541972 -0.041053 0.000108 0.001674 5.195653 0.399413 12 H -0.054382 0.002299 0.000066 0.000050 0.399413 0.464950 13 H -0.051580 -0.002096 0.000002 0.000035 0.395994 -0.021368 14 C 0.000198 0.000000 0.544566 -0.038967 0.000054 0.000004 15 H 0.000001 0.000000 -0.051777 -0.001941 0.000000 0.000000 16 H -0.000001 0.000000 -0.054823 0.002189 0.000000 0.000000 13 14 15 16 1 C 0.002580 0.000544 -0.000070 0.000013 2 H -0.000063 -0.000026 0.000001 -0.000001 3 H 0.000054 0.000861 -0.000011 0.000046 4 C -0.000071 -0.080368 0.002671 -0.001841 5 H 0.000001 0.001973 0.000058 0.002397 6 H 0.000000 0.000662 -0.000066 0.000083 7 C -0.051580 0.000198 0.000001 -0.000001 8 H -0.002096 0.000000 0.000000 0.000000 9 C 0.000002 0.544566 -0.051777 -0.054823 10 H 0.000035 -0.038967 -0.001941 0.002189 11 C 0.395994 0.000054 0.000000 0.000000 12 H -0.021368 0.000004 0.000000 0.000000 13 H 0.466345 0.000000 0.000000 0.000000 14 C 0.000000 5.195736 0.396780 0.399802 15 H 0.000000 0.396780 0.467845 -0.021970 16 H 0.000000 0.399802 -0.021970 0.472544 Mulliken charges: 1 1 C -0.453875 2 H 0.222954 3 H 0.224268 4 C -0.458712 5 H 0.218661 6 H 0.218325 7 C -0.210180 8 H 0.219565 9 C -0.203821 10 H 0.234545 11 C -0.418563 12 H 0.208445 13 H 0.210167 14 C -0.421820 15 H 0.208478 16 H 0.201564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006653 4 C -0.021726 7 C 0.009385 9 C 0.030724 11 C 0.000049 14 C -0.011778 Electronic spatial extent (au): = 772.0313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1592 Y= 0.2970 Z= 0.0513 Tot= 0.3408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0484 YY= -37.4392 ZZ= -39.2179 XY= -0.8906 XZ= 2.1000 YZ= 0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1466 YY= 1.4626 ZZ= -0.3160 XY= -0.8906 XZ= 2.1000 YZ= 0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7451 YYY= -0.4717 ZZZ= 0.0842 XYY= -0.1318 XXY= -4.9280 XXZ= -1.0574 XZZ= 4.0090 YZZ= 0.8158 YYZ= -0.1321 XYZ= 1.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8325 YYYY= -212.8944 ZZZZ= -89.9933 XXXY= -11.2331 XXXZ= 30.2735 YYYX= 2.8125 YYYZ= -1.4230 ZZZX= 2.5768 ZZZY= 2.9721 XXYY= -148.5313 XXZZ= -145.8680 YYZZ= -50.9590 XXYZ= -1.2983 YYXZ= -0.0228 ZZXY= -3.3569 N-N= 2.176660767961D+02 E-N=-9.735491328912D+02 KE= 2.312812570357D+02 1|1| IMPERIAL COLLEGE-CHWS-132|FOpt|RHF|3-21G|C6H10|SDS111|10-Mar-2014 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.01 40005391,0.7222253396,0.9217142493|H,0.2417186768,1.2095493876,1.85875 60563|H,-1.0606537996,0.4450246933,0.9657642825|C,0.8488977513,-0.5617 386197,0.7835364775|H,0.7731119183,-1.1448253331,1.6946503024|H,1.8897 312219,-0.2701408903,0.6669729869|C,0.2246389106,1.6850228698,-0.21583 37054|H,1.2281839504,2.0693878644,-0.2908068585|C,0.4200297431,-1.4000 405331,-0.3949433533|H,0.4534903024,-0.908330436,-1.3503902142|C,-0.68 47230499,2.062179707,-1.0898375174|H,-1.6954363725,1.7001438736,-1.046 799236|H,-0.4579001332,2.7501136625,-1.8820497954|C,0.0063468561,-2.64 69092675,-0.312491637|H,-0.2973318477,-3.2003361801,-1.180744566|H,-0. 0454857488,-3.168261978,0.6259672583||Version=EM64W-G09RevD.01|State=1 -A|HF=-231.6926612|RMSD=3.905e-009|RMSF=1.556e-005|Dipole=0.0583883,0. 0805644,0.0899065|Quadrupole=-0.220108,-0.7749991,0.995107,1.2960847,0 .6029808,-1.0049274|PG=C01 [X(C6H10)]||@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 13:58:01 2014.