Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/22327/Gau-14877.inp -scrdir=/home/scan-user-1/run/22327/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 14878. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 19-Dec-2009 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=14000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3292346.cx1/rwf ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) hf/3-21g geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,18=120,38=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; 1/5=1,11=1,18=20/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-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 H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 H 4 B5 1 A4 3 D3 0 H 4 B6 1 A5 3 D4 0 C 1 B7 4 A6 5 D5 0 H 8 B8 1 A7 4 D6 0 H 8 B9 1 A8 4 D7 0 C 8 B10 1 A9 4 D8 0 H 11 B11 8 A10 1 D9 0 H 11 B12 8 A11 1 D10 0 H 11 B13 8 A12 1 D11 0 C 11 B14 8 A13 1 D12 0 C 4 B15 1 A14 8 D13 0 Variables: B1 1.07602 B2 1.07426 B3 1.38923 B4 1.07586 B5 2.13012 B6 2.12731 B7 2.02074 B8 1.07602 B9 1.07426 B10 1.38924 B11 1.07586 B12 2.13012 B13 2.12731 B14 1.3892 B15 1.3892 A1 113.82677 A2 118.87982 A3 118.1927 A4 146.67908 A5 98.4015 A6 101.85215 A7 100.55174 A8 96.43522 A9 101.85205 A10 118.19291 A11 146.6784 A12 98.40081 A13 120.49151 A14 120.4921 D1 148.09452 D2 -164.50961 D3 37.624 D4 20.65433 D5 91.21638 D6 177.87284 D7 -66.37098 D8 54.9804 D9 91.21664 D10 -66.6495 D11 -83.61923 D12 -68.4598 D13 -68.46043 The following ModRedundant input section has been read: B 1 8 D B 15 16 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.3892 estimate D2E/DX2 ! ! R4 R(1,8) 2.0207 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,9) 2.4571 estimate D2E/DX2 ! ! R6 R(1,10) 2.3925 estimate D2E/DX2 ! ! R7 R(2,8) 2.4571 estimate D2E/DX2 ! ! R8 R(3,8) 2.3925 estimate D2E/DX2 ! ! R9 R(4,5) 1.0759 estimate D2E/DX2 ! ! R10 R(4,16) 1.3892 estimate D2E/DX2 ! ! R11 R(6,15) 2.4571 estimate D2E/DX2 ! ! R12 R(6,16) 1.076 estimate D2E/DX2 ! ! R13 R(7,15) 2.3924 estimate D2E/DX2 ! ! R14 R(7,16) 1.0743 estimate D2E/DX2 ! ! R15 R(8,9) 1.076 estimate D2E/DX2 ! ! R16 R(8,10) 1.0743 estimate D2E/DX2 ! ! R17 R(8,11) 1.3892 estimate D2E/DX2 ! ! R18 R(11,12) 1.0759 estimate D2E/DX2 ! ! R19 R(11,15) 1.3892 estimate D2E/DX2 ! ! R20 R(13,15) 1.076 estimate D2E/DX2 ! ! R21 R(13,16) 2.4571 estimate D2E/DX2 ! ! R22 R(14,15) 1.0743 estimate D2E/DX2 ! ! R23 R(14,16) 2.3924 estimate D2E/DX2 ! ! R24 R(15,16) 2.0207 calc D2E/DXDY, step= 0.0026 ! ! A1 A(2,1,3) 113.8268 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.0047 estimate D2E/DX2 ! ! A3 A(3,1,4) 118.8798 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.1927 estimate D2E/DX2 ! ! A5 A(1,4,16) 120.4921 estimate D2E/DX2 ! ! A6 A(5,4,16) 118.1946 estimate D2E/DX2 ! ! A7 A(9,8,10) 113.8271 estimate D2E/DX2 ! ! A8 A(9,8,11) 119.0051 estimate D2E/DX2 ! ! A9 A(10,8,11) 118.8793 estimate D2E/DX2 ! ! A10 A(8,11,12) 118.1929 estimate D2E/DX2 ! ! A11 A(8,11,15) 120.4915 estimate D2E/DX2 ! ! A12 A(12,11,15) 118.1948 estimate D2E/DX2 ! ! A13 A(11,15,13) 119.0069 estimate D2E/DX2 ! ! A14 A(11,15,14) 118.8799 estimate D2E/DX2 ! ! A15 A(13,15,14) 113.8268 estimate D2E/DX2 ! ! A16 A(4,16,6) 119.0067 estimate D2E/DX2 ! ! A17 A(4,16,7) 118.8804 estimate D2E/DX2 ! ! A18 A(6,16,7) 113.8268 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -18.0695 estimate D2E/DX2 ! ! D2 D(2,1,4,16) -177.7463 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -164.5096 estimate D2E/DX2 ! ! D4 D(3,1,4,16) 35.8136 estimate D2E/DX2 ! ! D5 D(1,4,16,6) 177.7486 estimate D2E/DX2 ! ! D6 D(1,4,16,7) -35.8066 estimate D2E/DX2 ! ! D7 D(5,4,16,6) 18.0722 estimate D2E/DX2 ! ! D8 D(5,4,16,7) 164.517 estimate D2E/DX2 ! ! D9 D(9,8,11,12) -18.0702 estimate D2E/DX2 ! ! D10 D(9,8,11,15) -177.7466 estimate D2E/DX2 ! ! D11 D(10,8,11,12) -164.5108 estimate D2E/DX2 ! ! D12 D(10,8,11,15) 35.8128 estimate D2E/DX2 ! ! D13 D(8,11,15,13) 177.7488 estimate D2E/DX2 ! ! D14 D(8,11,15,14) -35.8068 estimate D2E/DX2 ! ! D15 D(12,11,15,13) 18.0727 estimate D2E/DX2 ! ! D16 D(12,11,15,14) 164.5171 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 68 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.076020 3 1 0 0.982701 0.000000 -0.433971 4 6 0 -1.030953 0.642924 -0.673615 5 1 0 -1.934664 0.859884 -0.131674 6 1 0 -1.915511 1.096817 -2.557475 7 1 0 -0.168911 0.659268 -2.618372 8 6 0 -0.411028 -1.943590 -0.370019 9 1 0 0.417687 -2.418113 0.125841 10 1 0 -1.328940 -1.980668 0.186841 11 6 0 -0.466979 -1.964175 -1.757976 12 1 0 0.436721 -2.181134 -2.299936 13 1 0 -1.498047 -1.321206 -3.507516 14 1 0 -2.480585 -1.321139 -1.997421 15 6 0 -1.497933 -1.321231 -2.431496 16 6 0 -1.086840 0.622298 -2.061535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076020 0.000000 3 H 1.074259 1.801603 0.000000 4 C 1.389234 2.130126 2.127341 0.000000 5 H 2.121241 2.437386 3.056436 1.075855 0.000000 6 H 3.378294 4.251409 3.756582 2.130116 2.437419 7 H 2.705372 3.756554 2.555866 2.127314 3.056435 8 C 2.020743 2.457136 2.392512 2.677038 3.199647 9 H 2.457147 2.631459 2.545565 3.479602 4.042911 10 H 2.392496 2.545539 3.106789 2.777124 2.921830 11 C 2.677038 3.479596 2.777147 2.879387 3.574110 12 H 3.199652 4.042914 2.921859 3.574114 4.424095 13 H 4.036384 4.999853 4.164897 3.479508 4.042782 14 H 3.447956 4.164703 4.022950 2.776947 2.921626 15 C 3.146685 4.036350 3.448086 2.676961 3.199559 16 C 2.412137 3.378274 2.705406 1.389199 2.121230 6 7 8 9 10 6 H 0.000000 7 H 1.801601 0.000000 8 C 4.036398 3.447982 0.000000 9 H 4.999873 4.164742 1.076019 0.000000 10 H 4.164883 4.022953 1.074258 1.801606 0.000000 11 C 3.479528 2.776973 1.389237 2.130132 2.127337 12 H 4.042806 2.921656 2.121246 2.437399 3.056437 13 H 2.631290 2.545477 3.378292 4.251414 3.756562 14 H 2.545482 3.106674 2.705356 3.756537 2.555830 15 C 2.457071 2.392404 2.412132 3.378272 2.705385 16 C 1.076020 1.074257 3.146702 4.036374 3.448078 11 12 13 14 15 11 C 0.000000 12 H 1.075856 0.000000 13 H 2.130117 2.437427 0.000000 14 H 2.127308 3.056433 1.801601 0.000000 15 C 1.389199 2.121233 1.076019 1.074256 0.000000 16 C 2.676979 3.199579 2.457062 2.392400 2.020686 16 16 C 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 0.977108 1.206147 0.256782 2 1 0 1.300470 2.125781 -0.198772 3 1 0 0.822889 1.278036 1.317480 4 6 0 1.412655 0.000076 -0.277692 5 1 0 1.804272 0.000095 -1.279740 6 1 0 1.300722 -2.125628 -0.198651 7 1 0 0.822926 -1.277830 1.317501 8 6 0 -0.977286 1.206009 -0.256780 9 1 0 -1.300788 2.125600 0.198760 10 1 0 -0.823059 1.277905 -1.317476 11 6 0 -1.412662 -0.000127 0.277694 12 1 0 -1.804283 -0.000168 1.279741 13 1 0 -1.300402 -2.125814 0.198638 14 1 0 -0.822730 -1.277925 -1.317502 15 6 0 -0.977067 -1.206123 -0.256818 16 6 0 0.977249 -1.205990 0.256817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911855 4.0329283 2.4715631 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7569968234 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619322391 A.U. after 11 cycles Convg = 0.3116D-08 -V/T = 2.0017 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09162 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00051 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373063 0.387643 0.397084 0.438440 -0.042371 0.003388 2 H 0.387643 0.471787 -0.024066 -0.044495 -0.002378 -0.000062 3 H 0.397084 -0.024066 0.474367 -0.049727 0.002273 -0.000042 4 C 0.438440 -0.044495 -0.049727 5.303675 0.407697 -0.044493 5 H -0.042371 -0.002378 0.002273 0.407697 0.468710 -0.002378 6 H 0.003388 -0.000062 -0.000042 -0.044493 -0.002378 0.471777 7 H 0.000555 -0.000042 0.001855 -0.049728 0.002274 -0.024064 8 C 0.093355 -0.010559 -0.020981 -0.055757 0.000217 0.000187 9 H -0.010558 -0.000292 -0.000562 0.001082 -0.000016 0.000000 10 H -0.020983 -0.000563 0.000958 -0.006379 0.000397 -0.000011 11 C -0.055757 0.001082 -0.006379 -0.052595 0.000010 0.001082 12 H 0.000217 -0.000016 0.000397 0.000010 0.000004 -0.000016 13 H 0.000187 0.000000 -0.000011 0.001082 -0.000016 -0.000292 14 H 0.000461 -0.000011 -0.000005 -0.006382 0.000398 -0.000563 15 C -0.018474 0.000187 0.000461 -0.055771 0.000216 -0.010561 16 C -0.112911 0.003388 0.000555 0.438440 -0.042372 0.387645 7 8 9 10 11 12 1 C 0.000555 0.093355 -0.010558 -0.020983 -0.055757 0.000217 2 H -0.000042 -0.010559 -0.000292 -0.000563 0.001082 -0.000016 3 H 0.001855 -0.020981 -0.000562 0.000958 -0.006379 0.000397 4 C -0.049728 -0.055757 0.001082 -0.006379 -0.052595 0.000010 5 H 0.002274 0.000217 -0.000016 0.000397 0.000010 0.000004 6 H -0.024064 0.000187 0.000000 -0.000011 0.001082 -0.000016 7 H 0.474362 0.000461 -0.000011 -0.000005 -0.006381 0.000398 8 C 0.000461 5.373061 0.387643 0.397084 0.438440 -0.042370 9 H -0.000011 0.387643 0.471784 -0.024066 -0.044494 -0.002378 10 H -0.000005 0.397084 -0.024066 0.474368 -0.049728 0.002273 11 C -0.006381 0.438440 -0.044494 -0.049728 5.303674 0.407696 12 H 0.000398 -0.042370 -0.002378 0.002273 0.407696 0.468710 13 H -0.000563 0.003388 -0.000062 -0.000042 -0.044493 -0.002378 14 H 0.000958 0.000555 -0.000042 0.001855 -0.049729 0.002274 15 C -0.020988 -0.112913 0.003388 0.000555 0.438441 -0.042372 16 C 0.397088 -0.018473 0.000187 0.000461 -0.055768 0.000216 13 14 15 16 1 C 0.000187 0.000461 -0.018474 -0.112911 2 H 0.000000 -0.000011 0.000187 0.003388 3 H -0.000011 -0.000005 0.000461 0.000555 4 C 0.001082 -0.006382 -0.055771 0.438440 5 H -0.000016 0.000398 0.000216 -0.042372 6 H -0.000292 -0.000563 -0.010561 0.387645 7 H -0.000563 0.000958 -0.020988 0.397088 8 C 0.003388 0.000555 -0.112913 -0.018473 9 H -0.000062 -0.000042 0.003388 0.000187 10 H -0.000042 0.001855 0.000555 0.000461 11 C -0.044493 -0.049729 0.438441 -0.055768 12 H -0.002378 0.002274 -0.042372 0.000216 13 H 0.471777 -0.024064 0.387645 -0.010561 14 H -0.024064 0.474364 0.397088 -0.020989 15 C 0.387645 0.397088 5.373127 0.093323 16 C -0.010561 -0.020989 0.093323 5.373125 Mulliken atomic charges: 1 1 C -0.433339 2 H 0.218396 3 H 0.223824 4 C -0.225099 5 H 0.207337 6 H 0.218402 7 H 0.223832 8 C -0.433337 9 H 0.218396 10 H 0.223825 11 C -0.225101 12 H 0.207336 13 H 0.218403 14 H 0.223832 15 C -0.433353 16 C -0.433353 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008881 4 C -0.017763 8 C 0.008884 11 C -0.017765 15 C 0.008882 16 C 0.008882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= -0.0007 XZ= -2.0259 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= -0.0007 XZ= -2.0259 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0010 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= 0.0001 XZZ= 0.0001 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7218 YYYY= -308.1913 ZZZZ= -86.4995 XXXY= -0.0047 XXXZ= -13.2388 YYYX= -0.0016 YYYZ= -0.0009 ZZZX= -2.6559 ZZZY= -0.0002 XXYY= -111.4997 XXZZ= -73.4722 YYZZ= -68.8177 XXYZ= -0.0003 YYXZ= -4.0288 ZZXY= -0.0001 N-N= 2.317569968234D+02 E-N=-1.001854775908D+03 KE= 2.312267039301D+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 0.000003479 -0.000039238 0.000065935 2 1 0.000022866 0.000014062 -0.000021297 3 1 -0.000017041 -0.000000034 0.000008214 4 6 0.000009359 -0.000056891 0.000005185 5 1 0.000005924 0.000005288 -0.000003431 6 1 0.000032691 0.000008400 -0.000000068 7 1 -0.000014876 0.000006448 0.000009664 8 6 0.000056386 0.000005564 0.000046809 9 1 -0.000032603 -0.000007885 0.000001907 10 1 0.000016672 -0.000001047 -0.000008633 11 6 0.000013023 0.000046659 0.000036778 12 1 -0.000007868 -0.000004679 0.000000984 13 1 -0.000021513 -0.000015381 0.000020890 14 1 0.000014109 -0.000006225 -0.000010356 15 6 -0.000026567 0.000040349 -0.000079100 16 6 -0.000054041 0.000004611 -0.000073482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079100 RMS 0.000029380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076485 RMS 0.000025611 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00043456 RMS(Int)= 0.00049644 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00049644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000185 -0.000584 -0.000231 2 1 0 0.000075 0.000045 1.076087 3 1 0 0.983017 -0.000087 -0.434232 4 6 0 -1.030826 0.642401 -0.673768 5 1 0 -1.934476 0.859247 -0.131681 6 1 0 -1.915638 1.096924 -2.557324 7 1 0 -0.169040 0.659418 -2.618600 8 6 0 -0.411180 -1.943025 -0.369726 9 1 0 0.417683 -2.418200 0.125910 10 1 0 -1.329308 -1.980552 0.187003 11 6 0 -0.467051 -1.963683 -1.757719 12 1 0 0.436753 -2.180622 -2.299514 13 1 0 -1.497880 -1.321336 -3.507591 14 1 0 -2.480719 -1.321138 -1.997692 15 6 0 -1.497980 -1.321121 -2.431571 16 6 0 -1.086895 0.622247 -2.061655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076319 0.000000 3 H 1.074391 1.802009 0.000000 4 C 1.389268 2.130111 2.127377 0.000000 5 H 2.121203 2.437093 3.056429 1.075855 0.000000 6 H 3.378405 4.251444 3.756747 2.130085 2.437332 7 H 2.705567 3.756872 2.556100 2.127283 3.056380 8 C 2.019610 2.456630 2.392270 2.675972 3.198410 9 H 2.456640 2.631566 2.545708 3.479215 4.042359 10 H 2.392254 2.545682 3.107253 2.776670 2.921001 11 C 2.675973 3.479209 2.776693 2.878275 3.572992 12 H 3.198415 4.042361 2.921030 3.572995 4.423011 13 H 4.036106 5.000002 4.164863 3.479217 4.042564 14 H 3.447984 4.165091 4.023313 2.776769 2.921379 15 C 3.146384 4.036498 3.448165 2.676476 3.199067 16 C 2.412287 3.378471 2.705613 1.389165 2.121170 6 7 8 9 10 6 H 0.000000 7 H 1.801602 0.000000 8 C 4.036120 3.448010 0.000000 9 H 5.000022 4.165130 1.076318 0.000000 10 H 4.164849 4.023315 1.074390 1.802011 0.000000 11 C 3.479237 2.776794 1.389271 2.130116 2.127373 12 H 4.042588 2.921409 2.121208 2.437107 3.056430 13 H 2.631637 2.545488 3.378403 4.251449 3.756728 14 H 2.545492 3.106764 2.705551 3.756855 2.556064 15 C 2.457070 2.392404 2.412282 3.378470 2.705592 16 C 1.076020 1.074257 3.146400 4.036522 3.448157 11 12 13 14 15 11 C 0.000000 12 H 1.075856 0.000000 13 H 2.130087 2.437340 0.000000 14 H 2.127278 3.056378 1.801601 0.000000 15 C 1.389165 2.121173 1.076019 1.074256 0.000000 16 C 2.676494 3.199087 2.457062 2.392400 2.020522 16 16 C 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 -0.976502 -1.206187 0.256855 2 1 0 -1.300510 -2.125865 -0.198857 3 1 0 -0.822852 -1.277982 1.317776 4 6 0 -1.412079 -0.000141 -0.277738 5 1 0 -1.803529 -0.000343 -1.279851 6 1 0 -1.300855 2.125579 -0.198942 7 1 0 -0.823137 1.278117 1.317423 8 6 0 0.976682 -1.206048 -0.256853 9 1 0 1.300831 -2.125682 0.198845 10 1 0 0.823024 -1.277850 -1.317772 11 6 0 1.412086 0.000064 0.277740 12 1 0 1.803540 -0.000077 1.279852 13 1 0 1.300531 2.125767 0.198929 14 1 0 0.822939 1.278214 -1.317424 15 6 0 0.977008 1.206234 -0.256713 16 6 0 -0.977193 1.206100 0.256712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906658 4.0352395 2.4723352 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7745841618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619322224 A.U. after 12 cycles Convg = 0.9283D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078956 -0.000105217 0.000265639 2 1 0.000055417 -0.000006434 -0.000235314 3 1 -0.000092080 -0.000011067 0.000066281 4 6 -0.000085552 0.000132753 -0.000087250 5 1 0.000002239 0.000005604 -0.000005153 6 1 0.000025184 -0.000006363 0.000000347 7 1 -0.000018795 -0.000014417 0.000002046 8 6 0.000180712 -0.000042858 0.000226066 9 1 -0.000212004 0.000096699 -0.000062612 10 1 0.000108524 0.000000354 -0.000034800 11 6 -0.000045889 -0.000054910 -0.000162546 12 1 -0.000007078 -0.000003336 -0.000002787 13 1 -0.000013301 -0.000001021 0.000021811 14 1 0.000015419 0.000016133 -0.000007683 15 6 0.000031697 -0.000120010 -0.000042856 16 6 -0.000023448 0.000114092 0.000058811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265639 RMS 0.000093218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000234705 RMS 0.000063453 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00043461 RMS(Int)= 0.00049643 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00049643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000047 -0.000110 0.000075 2 1 0 -0.000167 0.000131 1.076095 3 1 0 0.982835 -0.000001 -0.433700 4 6 0 -1.030881 0.642432 -0.673872 5 1 0 -1.934695 0.859372 -0.132096 6 1 0 -1.915507 1.096903 -2.557544 7 1 0 -0.168543 0.659151 -2.618534 8 6 0 -0.410973 -1.943539 -0.369900 9 1 0 0.417813 -2.418221 0.125690 10 1 0 -1.328811 -1.980818 0.187069 11 6 0 -0.467105 -1.963652 -1.757822 12 1 0 0.436534 -2.180497 -2.299929 13 1 0 -1.498122 -1.321251 -3.507582 14 1 0 -2.480901 -1.321052 -1.997160 15 6 0 -1.498118 -1.320647 -2.431265 16 6 0 -1.086688 0.621732 -2.061829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076020 0.000000 3 H 1.074259 1.801604 0.000000 4 C 1.389200 2.130096 2.127311 0.000000 5 H 2.121181 2.437298 3.056381 1.075855 0.000000 6 H 3.378491 4.251444 3.756899 2.130101 2.437127 7 H 2.705579 3.756720 2.556100 2.127349 3.056428 8 C 2.020579 2.457136 2.392512 2.676552 3.199155 9 H 2.457147 2.631806 2.545576 3.479312 4.042693 10 H 2.392496 2.545549 3.106879 2.776945 2.921583 11 C 2.676552 3.479305 2.776968 2.878274 3.572992 12 H 3.199160 4.042695 2.921612 3.572995 4.423011 13 H 4.036532 5.000002 4.165285 3.479121 4.042230 14 H 3.448034 4.164669 4.023313 2.776494 2.920797 15 C 3.146384 4.036073 3.448114 2.675896 3.198321 16 C 2.412287 3.378385 2.705601 1.389233 2.121192 6 7 8 9 10 6 H 0.000000 7 H 1.802007 0.000000 8 C 4.036546 3.448061 0.000000 9 H 5.000022 4.164708 1.076019 0.000000 10 H 4.165271 4.023315 1.074258 1.801606 0.000000 11 C 3.479140 2.776519 1.389203 2.130101 2.127307 12 H 4.042253 2.920826 2.121186 2.437312 3.056383 13 H 2.631397 2.545620 3.378489 4.251449 3.756880 14 H 2.545624 3.107138 2.705563 3.756703 2.556064 15 C 2.456564 2.392162 2.412282 3.378384 2.705580 16 C 1.076319 1.074388 3.146400 4.036097 3.448106 11 12 13 14 15 11 C 0.000000 12 H 1.075856 0.000000 13 H 2.130102 2.437134 0.000000 14 H 2.127343 3.056426 1.802007 0.000000 15 C 1.389232 2.121195 1.076318 1.074388 0.000000 16 C 2.675914 3.198341 2.456556 2.392158 2.019553 16 16 C 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 0.977049 1.206258 0.256677 2 1 0 1.300599 2.125734 -0.199063 3 1 0 0.823098 1.278325 1.317402 4 6 0 1.412079 0.000013 -0.277738 5 1 0 1.803529 -0.000150 -1.279851 6 1 0 1.300765 -2.125710 -0.198736 7 1 0 0.822891 -1.277775 1.317797 8 6 0 -0.977230 1.206119 -0.256675 9 1 0 -1.300921 2.125550 0.199051 10 1 0 -0.823270 1.278192 -1.317398 11 6 0 -1.412086 -0.000192 0.277740 12 1 0 -1.803540 -0.000416 1.279852 13 1 0 -1.300442 -2.125898 0.198723 14 1 0 -0.822693 -1.277872 -1.317798 15 6 0 -0.976461 -1.206164 -0.256891 16 6 0 0.976645 -1.206029 0.256890 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906657 4.0352396 2.4723352 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7745853602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619322211 A.U. after 12 cycles Convg = 0.9364D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054795 0.000121124 0.000029665 2 1 0.000014654 -0.000000297 -0.000022215 3 1 -0.000018353 -0.000022397 0.000005542 4 6 0.000068283 0.000044696 0.000204538 5 1 0.000005134 0.000003941 0.000000338 6 1 0.000212090 -0.000096183 0.000064471 7 1 -0.000106718 0.000005061 0.000035827 8 6 0.000025779 -0.000103905 -0.000085504 9 1 -0.000025094 0.000006876 0.000001492 10 1 0.000020593 0.000019822 -0.000001014 11 6 0.000107942 -0.000143016 0.000129226 12 1 -0.000004182 -0.000004990 0.000002706 13 1 -0.000054043 0.000005106 0.000234918 14 1 0.000089128 0.000004793 -0.000068422 15 6 -0.000102047 0.000106341 -0.000278817 16 6 -0.000178370 0.000053027 -0.000252752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278817 RMS 0.000099753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000236987 RMS 0.000066361 Search for a saddle point. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.04498 -0.02787 0.02195 0.02227 0.02252 Eigenvalues --- 0.02259 0.02290 0.02348 0.02397 0.02402 Eigenvalues --- 0.02459 0.02848 0.02858 0.02867 0.03103 Eigenvalues --- 0.08338 0.14036 0.14559 0.15431 0.15553 Eigenvalues --- 0.15578 0.15829 0.16000 0.16000 0.16005 Eigenvalues --- 0.16106 0.18079 0.24898 0.33034 0.33657 Eigenvalues --- 0.34387 0.34819 0.36481 0.36500 0.36500 Eigenvalues --- 0.36663 0.36664 0.37078 0.44656 0.47455 Eigenvalues --- 0.47549 0.491211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R24 R7 R5 R11 1 0.43270 -0.35726 0.23279 0.23279 -0.20188 R21 R8 R6 D1 D9 1 -0.20187 0.18651 0.18650 0.17421 0.17421 RFO step: Lambda0=4.724479592D-10 Lambda=-2.78677009D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.02531739 RMS(Int)= 0.00066898 Iteration 2 RMS(Cart)= 0.00074963 RMS(Int)= 0.00032066 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00032066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 -0.00002 0.00000 -0.00087 -0.00083 2.03255 R2 2.03005 -0.00002 0.00000 -0.00581 -0.00579 2.02427 R3 2.62527 0.00004 0.00000 0.00326 0.00327 2.62854 R4 3.81865 -0.00003 0.00000 0.07027 0.07050 3.88915 R5 4.64333 0.00000 0.00000 0.03090 0.03082 4.67416 R6 4.52116 0.00000 0.00000 0.08723 0.08720 4.60836 R7 4.64331 0.00000 0.00000 0.03091 0.03084 4.67415 R8 4.52119 0.00000 0.00000 0.08723 0.08719 4.60838 R9 2.03307 -0.00001 0.00000 -0.00045 -0.00045 2.03263 R10 2.62521 0.00006 0.00000 -0.00907 -0.00908 2.61613 R11 4.64319 0.00000 0.00000 0.04862 0.04861 4.69180 R12 2.03338 -0.00002 0.00000 -0.00097 -0.00097 2.03242 R13 4.52099 0.00000 0.00000 0.10088 0.10087 4.62186 R14 2.03005 -0.00002 0.00000 -0.00638 -0.00638 2.02367 R15 2.03338 -0.00002 0.00000 -0.00087 -0.00083 2.03255 R16 2.03005 -0.00002 0.00000 -0.00581 -0.00579 2.02426 R17 2.62528 0.00003 0.00000 0.00326 0.00327 2.62854 R18 2.03307 -0.00001 0.00000 -0.00045 -0.00045 2.03263 R19 2.62520 0.00006 0.00000 -0.00907 -0.00908 2.61613 R20 2.03338 -0.00002 0.00000 -0.00097 -0.00097 2.03242 R21 4.64317 0.00000 0.00000 0.04863 0.04862 4.69180 R22 2.03005 -0.00002 0.00000 -0.00638 -0.00638 2.02367 R23 4.52098 0.00000 0.00000 0.10088 0.10088 4.62186 R24 3.81854 -0.00003 0.00000 0.10663 0.10663 3.92518 A1 1.98665 -0.00001 0.00000 0.00501 0.00469 1.99134 A2 2.07702 0.00001 0.00000 0.00807 0.00776 2.08478 A3 2.07484 -0.00001 0.00000 0.00883 0.00854 2.08339 A4 2.06285 -0.00003 0.00000 -0.00250 -0.00288 2.05997 A5 2.10298 0.00007 0.00000 0.01982 0.01948 2.12246 A6 2.06288 -0.00003 0.00000 -0.00231 -0.00269 2.06020 A7 1.98666 -0.00001 0.00000 0.00501 0.00469 1.99135 A8 2.07703 0.00001 0.00000 0.00807 0.00775 2.08479 A9 2.07483 -0.00001 0.00000 0.00884 0.00854 2.08338 A10 2.06286 -0.00003 0.00000 -0.00250 -0.00288 2.05997 A11 2.10297 0.00008 0.00000 0.01983 0.01948 2.12245 A12 2.06289 -0.00003 0.00000 -0.00231 -0.00269 2.06020 A13 2.07706 0.00001 0.00000 0.01387 0.01306 2.09012 A14 2.07485 -0.00001 0.00000 0.01416 0.01336 2.08820 A15 1.98665 -0.00001 0.00000 0.00912 0.00821 1.99486 A16 2.07706 0.00001 0.00000 0.01387 0.01306 2.09012 A17 2.07485 -0.00001 0.00000 0.01416 0.01335 2.08821 A18 1.98665 -0.00001 0.00000 0.00912 0.00821 1.99486 D1 -0.31537 -0.00001 0.00000 0.02376 0.02381 -0.29157 D2 -3.10226 -0.00003 0.00000 -0.02278 -0.02280 -3.12506 D3 -2.87123 0.00001 0.00000 -0.01806 -0.01807 -2.88930 D4 0.62506 -0.00001 0.00000 -0.06460 -0.06467 0.56039 D5 3.10230 0.00003 0.00000 0.00845 0.00830 3.11060 D6 -0.62494 0.00001 0.00000 0.07955 0.07976 -0.54518 D7 0.31542 0.00000 0.00000 -0.03806 -0.03827 0.27715 D8 2.87136 -0.00002 0.00000 0.03304 0.03319 2.90455 D9 -0.31538 -0.00001 0.00000 0.02376 0.02380 -0.29158 D10 -3.10226 -0.00003 0.00000 -0.02279 -0.02280 -3.12507 D11 -2.87125 0.00001 0.00000 -0.01805 -0.01806 -2.88932 D12 0.62505 -0.00001 0.00000 -0.06460 -0.06467 0.56038 D13 3.10230 0.00003 0.00000 0.00844 0.00830 3.11060 D14 -0.62495 0.00001 0.00000 0.07955 0.07977 -0.54518 D15 0.31543 0.00000 0.00000 -0.03807 -0.03828 0.27715 D16 2.87137 -0.00002 0.00000 0.03304 0.03319 2.90456 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.075095 0.001800 NO RMS Displacement 0.025521 0.001200 NO Predicted change in Energy=-1.260764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018733 0.014938 0.002106 2 1 0 0.008927 0.002981 1.077576 3 1 0 1.000531 0.016434 -0.426297 4 6 0 -1.026123 0.624452 -0.684585 5 1 0 -1.936609 0.822490 -0.147227 6 1 0 -1.905014 1.103346 -2.568563 7 1 0 -0.154606 0.674253 -2.625696 8 6 0 -0.424009 -1.961814 -0.361214 9 1 0 0.412890 -2.423448 0.132112 10 1 0 -1.337443 -2.002442 0.196860 11 6 0 -0.474005 -1.944441 -1.751171 12 1 0 0.434591 -2.141395 -2.292113 13 1 0 -1.514342 -1.324424 -3.507430 14 1 0 -2.498216 -1.334234 -1.996402 15 6 0 -1.520066 -1.345626 -2.432146 16 6 0 -1.068521 0.648865 -2.068115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075581 0.000000 3 H 1.071195 1.801415 0.000000 4 C 1.390962 2.136063 2.131601 0.000000 5 H 2.120802 2.440665 3.058496 1.075619 0.000000 6 H 3.390246 4.262429 3.769996 2.133345 2.437774 7 H 2.714790 3.767170 2.569907 2.128364 3.056193 8 C 2.058050 2.473454 2.438650 2.675049 3.175862 9 H 2.473457 2.635271 2.571024 3.468061 4.016751 10 H 2.438639 2.571010 3.151238 2.788268 2.908201 11 C 2.675058 3.468067 2.788293 2.835780 3.516781 12 H 3.175870 4.016758 2.908226 3.516780 4.359786 13 H 4.057222 5.010453 4.197126 3.464813 4.009802 14 H 3.485589 4.186079 4.065804 2.779276 2.895912 15 C 3.185062 4.058905 3.497434 2.679395 3.177277 16 C 2.422767 3.387246 2.715974 1.384395 2.115072 6 7 8 9 10 6 H 0.000000 7 H 1.803140 0.000000 8 C 4.057212 3.485586 0.000000 9 H 5.010448 4.186085 1.075581 0.000000 10 H 4.197096 4.065787 1.071195 1.801417 0.000000 11 C 3.464811 2.779275 1.390965 2.136067 2.131599 12 H 4.009803 2.895912 2.120806 2.440674 3.058496 13 H 2.632140 2.573140 3.390247 4.262434 3.769983 14 H 2.573140 3.150007 2.714781 3.767160 2.569882 15 C 2.482792 2.445783 2.422765 3.387246 2.715959 16 C 1.075509 1.070879 3.185052 4.058902 3.497407 11 12 13 14 15 11 C 0.000000 12 H 1.075620 0.000000 13 H 2.133347 2.437782 0.000000 14 H 2.128361 3.056193 1.803139 0.000000 15 C 1.384395 2.115075 1.075509 1.070879 0.000000 16 C 2.679391 3.177274 2.482791 2.445783 2.077114 16 16 C 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 0.997395 1.212467 0.253452 2 1 0 1.299411 2.130256 -0.219121 3 1 0 0.869194 1.288342 1.314238 4 6 0 1.385436 -0.002480 -0.301620 5 1 0 1.735911 -0.004598 -1.318537 6 1 0 1.298813 -2.132166 -0.211677 7 1 0 0.863160 -1.281556 1.317369 8 6 0 -0.997252 1.212577 -0.253453 9 1 0 -1.299167 2.130405 0.219108 10 1 0 -0.869029 1.288423 -1.314238 11 6 0 -1.385439 -0.002323 0.301623 12 1 0 -1.735912 -0.004399 1.318541 13 1 0 -1.299058 -2.132022 0.211671 14 1 0 -0.863311 -1.281451 -1.317369 15 6 0 -1.005961 -1.210167 -0.258430 16 6 0 1.005819 -1.210280 0.258430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370851 4.0070403 2.4587812 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1078832634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.618179844 A.U. after 12 cycles Convg = 0.1885D-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 -0.008196506 -0.006704707 -0.000964059 2 1 -0.000335886 0.001187719 -0.000131194 3 1 0.001678098 -0.000430185 -0.001408421 4 6 0.002172186 0.009200953 0.000884173 5 1 -0.000074270 -0.000016820 0.000197799 6 1 0.000200069 0.000757998 0.000888507 7 1 0.001841689 -0.000929633 -0.000966821 8 6 0.005684615 0.008142855 -0.003802463 9 1 -0.000177617 -0.000893466 -0.000842849 10 1 -0.001981396 0.000602823 0.000833664 11 6 -0.002747907 -0.008870565 -0.001974990 12 1 0.000200029 -0.000055608 0.000041462 13 1 0.000389482 -0.001095588 0.000228672 14 1 -0.001622825 0.000804133 0.001382745 15 6 0.007610549 0.001206321 0.000208753 16 6 -0.004640311 -0.002906232 0.005425021 ------------------------------------------------------------------- Cartesian Forces: Max 0.009200953 RMS 0.003389939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006047985 RMS 0.002552646 Search for a saddle point. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04647 0.00586 0.02195 0.02227 0.02251 Eigenvalues --- 0.02290 0.02290 0.02338 0.02397 0.02408 Eigenvalues --- 0.02504 0.02729 0.02763 0.02947 0.03324 Eigenvalues --- 0.09200 0.14597 0.14851 0.15567 0.15668 Eigenvalues --- 0.15674 0.15968 0.16000 0.16000 0.16006 Eigenvalues --- 0.16157 0.18184 0.26390 0.32918 0.33556 Eigenvalues --- 0.34486 0.34921 0.36481 0.36500 0.36500 Eigenvalues --- 0.36659 0.36664 0.38315 0.44518 0.47455 Eigenvalues --- 0.47879 0.491251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R4 R11 R21 R7 1 0.42253 -0.37035 0.23758 0.23757 -0.19768 R5 D5 D13 D7 D15 1 -0.19767 -0.17045 -0.17045 -0.16739 -0.16738 RFO step: Lambda0=1.552255862D-04 Lambda=-2.23957583D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02474277 RMS(Int)= 0.00060233 Iteration 2 RMS(Cart)= 0.00057512 RMS(Int)= 0.00026514 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00026514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03255 -0.00118 0.00000 0.00043 0.00049 2.03304 R2 2.02427 0.00409 0.00000 0.00618 0.00620 2.03047 R3 2.62854 -0.00241 0.00000 -0.00485 -0.00485 2.62369 R4 3.88915 0.00078 0.00000 -0.04634 -0.04608 3.84307 R5 4.67416 0.00183 0.00000 -0.00813 -0.00822 4.66594 R6 4.60836 -0.00363 0.00000 -0.06898 -0.06902 4.53934 R7 4.67415 0.00183 0.00000 -0.00806 -0.00815 4.66600 R8 4.60838 -0.00363 0.00000 -0.06902 -0.06906 4.53932 R9 2.03263 0.00016 0.00000 0.00038 0.00038 2.03301 R10 2.61613 -0.00303 0.00000 0.00718 0.00718 2.62331 R11 4.69180 0.00295 0.00000 -0.02664 -0.02668 4.66511 R12 2.03242 -0.00191 0.00000 0.00049 0.00051 2.03293 R13 4.62186 -0.00359 0.00000 -0.08644 -0.08646 4.53540 R14 2.02367 0.00398 0.00000 0.00682 0.00683 2.03050 R15 2.03255 -0.00119 0.00000 0.00044 0.00049 2.03304 R16 2.02426 0.00409 0.00000 0.00618 0.00620 2.03047 R17 2.62854 -0.00241 0.00000 -0.00485 -0.00485 2.62369 R18 2.03263 0.00016 0.00000 0.00038 0.00038 2.03301 R19 2.61613 -0.00303 0.00000 0.00718 0.00718 2.62331 R20 2.03242 -0.00191 0.00000 0.00048 0.00051 2.03293 R21 4.69180 0.00294 0.00000 -0.02659 -0.02663 4.66516 R22 2.02367 0.00398 0.00000 0.00682 0.00683 2.03050 R23 4.62186 -0.00359 0.00000 -0.08641 -0.08643 4.53543 R24 3.92518 0.00285 0.00000 -0.08454 -0.08444 3.84074 A1 1.99134 0.00080 0.00000 -0.00258 -0.00280 1.98855 A2 2.08478 -0.00020 0.00000 -0.00626 -0.00650 2.07828 A3 2.08339 -0.00162 0.00000 -0.00800 -0.00821 2.07518 A4 2.05997 0.00234 0.00000 0.00348 0.00322 2.06320 A5 2.12246 -0.00605 0.00000 -0.01744 -0.01765 2.10481 A6 2.06020 0.00272 0.00000 0.00362 0.00337 2.06357 A7 1.99135 0.00080 0.00000 -0.00258 -0.00280 1.98854 A8 2.08479 -0.00020 0.00000 -0.00627 -0.00651 2.07828 A9 2.08338 -0.00162 0.00000 -0.00800 -0.00820 2.07517 A10 2.05997 0.00234 0.00000 0.00348 0.00322 2.06320 A11 2.12245 -0.00605 0.00000 -0.01743 -0.01764 2.10482 A12 2.06020 0.00272 0.00000 0.00362 0.00337 2.06357 A13 2.09012 0.00022 0.00000 -0.01149 -0.01218 2.07795 A14 2.08820 -0.00127 0.00000 -0.01244 -0.01311 2.07509 A15 1.99486 0.00068 0.00000 -0.00594 -0.00672 1.98814 A16 2.09012 0.00022 0.00000 -0.01149 -0.01218 2.07794 A17 2.08821 -0.00127 0.00000 -0.01244 -0.01312 2.07508 A18 1.99486 0.00068 0.00000 -0.00594 -0.00672 1.98814 D1 -0.29157 -0.00122 0.00000 -0.01988 -0.01986 -0.31142 D2 -3.12506 0.00188 0.00000 0.01756 0.01752 -3.10753 D3 -2.88930 0.00060 0.00000 0.01494 0.01496 -2.87435 D4 0.56039 0.00370 0.00000 0.05238 0.05233 0.61273 D5 3.11060 -0.00283 0.00000 -0.00305 -0.00317 3.10743 D6 -0.54518 -0.00343 0.00000 -0.06956 -0.06937 -0.61455 D7 0.27715 0.00033 0.00000 0.03442 0.03424 0.31139 D8 2.90455 -0.00027 0.00000 -0.03209 -0.03196 2.87260 D9 -0.29158 -0.00122 0.00000 -0.01989 -0.01987 -0.31145 D10 -3.12507 0.00188 0.00000 0.01754 0.01749 -3.10758 D11 -2.88932 0.00060 0.00000 0.01496 0.01497 -2.87435 D12 0.56038 0.00370 0.00000 0.05238 0.05233 0.61271 D13 3.11060 -0.00283 0.00000 -0.00306 -0.00318 3.10742 D14 -0.54518 -0.00343 0.00000 -0.06954 -0.06935 -0.61453 D15 0.27715 0.00033 0.00000 0.03439 0.03421 0.31136 D16 2.90456 -0.00027 0.00000 -0.03209 -0.03195 2.87260 Item Value Threshold Converged? Maximum Force 0.006048 0.000450 NO RMS Force 0.002553 0.000300 NO Maximum Displacement 0.079504 0.001800 NO RMS Displacement 0.024680 0.001200 NO Predicted change in Energy=-1.102963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001965 0.006217 0.000538 2 1 0 0.004055 0.006783 1.076375 3 1 0 0.983191 0.003750 -0.437288 4 6 0 -1.031489 0.643867 -0.672529 5 1 0 -1.934299 0.861363 -0.129371 6 1 0 -1.915900 1.102873 -2.554585 7 1 0 -0.168950 0.663275 -2.616421 8 6 0 -0.413243 -1.949628 -0.371026 9 1 0 0.413969 -2.425034 0.126107 10 1 0 -1.332671 -1.982559 0.184012 11 6 0 -0.466056 -1.965317 -1.758330 12 1 0 0.437932 -2.183466 -2.299262 13 1 0 -1.497017 -1.327673 -3.509202 14 1 0 -2.480032 -1.325509 -1.998381 15 6 0 -1.497548 -1.327073 -2.433424 16 6 0 -1.087186 0.628066 -2.059515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075839 0.000000 3 H 1.074477 1.802746 0.000000 4 C 1.388397 2.129998 2.126975 0.000000 5 H 2.120677 2.437488 3.056478 1.075821 0.000000 6 H 3.377797 4.251060 3.754430 2.129554 2.437278 7 H 2.703593 3.754685 2.551670 2.126750 3.056324 8 C 2.033663 2.469140 2.402104 2.683160 3.205258 9 H 2.469108 2.642872 2.557424 3.485014 4.047226 10 H 2.402113 2.557466 3.113624 2.778937 2.923707 11 C 2.683208 3.485073 2.778973 2.882103 3.577620 12 H 3.205286 4.047267 2.923725 3.577607 4.427967 13 H 4.042832 5.006147 4.166626 3.485743 4.050476 14 H 3.453908 4.171308 4.024655 2.781115 2.928042 15 C 3.154422 4.043844 3.451045 2.683760 3.207595 16 C 2.411798 3.377959 2.703304 1.388194 2.120727 6 7 8 9 10 6 H 0.000000 7 H 1.802472 0.000000 8 C 4.042731 3.453801 0.000000 9 H 5.006049 4.171200 1.075841 0.000000 10 H 4.166529 4.024563 1.074476 1.802745 0.000000 11 C 3.485665 2.781023 1.388398 2.129997 2.126972 12 H 4.050400 2.927940 2.120678 2.437487 3.056477 13 H 2.644677 2.554348 3.377802 4.251064 3.754426 14 H 2.554339 3.111002 2.703595 3.754684 2.551664 15 C 2.468671 2.400030 2.411800 3.377961 2.703298 16 C 1.075780 1.074496 3.154315 4.043740 3.450948 11 12 13 14 15 11 C 0.000000 12 H 1.075821 0.000000 13 H 2.129559 2.437286 0.000000 14 H 2.126753 3.056327 1.802473 0.000000 15 C 1.388194 2.120729 1.075778 1.074496 0.000000 16 C 2.683682 3.207519 2.468698 2.400044 2.032431 16 16 C 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 -0.984111 -1.205339 0.257971 2 1 0 -1.307782 -2.125442 -0.195987 3 1 0 -0.827854 -1.273994 1.318806 4 6 0 -1.413523 0.000257 -0.280350 5 1 0 -1.804672 -0.000862 -1.282544 6 1 0 -1.306014 2.125614 -0.200987 7 1 0 -0.828413 1.277675 1.316182 8 6 0 0.983013 -1.206169 -0.257982 9 1 0 1.305864 -2.126568 0.195962 10 1 0 0.826710 -1.274665 -1.318820 11 6 0 1.413511 -0.000968 0.280358 12 1 0 1.804641 -0.002451 1.282559 13 1 0 1.307933 2.124492 0.201006 14 1 0 0.829598 1.276996 -1.316180 15 6 0 0.984187 1.205630 -0.255261 16 6 0 -0.983079 1.206457 0.255264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911021 4.0069642 2.4628680 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5014354540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619294478 A.U. after 13 cycles Convg = 0.6665D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051561 -0.000802124 -0.000200457 2 1 0.000005188 -0.000187130 0.000008927 3 1 -0.000220366 -0.000121704 0.000172185 4 6 0.000128243 0.000267963 0.000395784 5 1 -0.000040565 -0.000070329 -0.000012361 6 1 -0.000098532 -0.000161966 -0.000132951 7 1 -0.000263295 -0.000022075 0.000065665 8 6 0.000067087 0.000789687 0.000224098 9 1 0.000046309 0.000156301 0.000090160 10 1 0.000291208 0.000081160 -0.000036092 11 6 0.000165032 -0.000440323 0.000166111 12 1 0.000030840 0.000075930 -0.000006254 13 1 -0.000005336 0.000223246 -0.000066273 14 1 0.000211979 0.000051654 -0.000162101 15 6 -0.000393541 0.000986902 0.000163696 16 6 0.000127311 -0.000827195 -0.000670135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986902 RMS 0.000312526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000506531 RMS 0.000169012 Search for a saddle point. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04731 0.00742 0.02195 0.02227 0.02252 Eigenvalues --- 0.02290 0.02291 0.02347 0.02393 0.02448 Eigenvalues --- 0.02597 0.02844 0.02859 0.03084 0.03693 Eigenvalues --- 0.09205 0.14083 0.14610 0.15459 0.15575 Eigenvalues --- 0.15589 0.15952 0.16000 0.16000 0.16005 Eigenvalues --- 0.16182 0.18107 0.26546 0.33071 0.33643 Eigenvalues --- 0.34411 0.34853 0.36481 0.36500 0.36501 Eigenvalues --- 0.36664 0.36671 0.38669 0.44659 0.47455 Eigenvalues --- 0.48172 0.491741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R4 R21 R11 R5 1 0.42857 -0.36926 0.23955 0.23916 -0.20132 R7 D13 D5 D15 D7 1 -0.20093 -0.16911 -0.16890 -0.16788 -0.16766 RFO step: Lambda0=4.653065270D-07 Lambda=-8.40762810D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00986095 RMS(Int)= 0.00004308 Iteration 2 RMS(Cart)= 0.00005613 RMS(Int)= 0.00001255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00013 0.00000 0.00064 0.00063 2.03367 R2 2.03047 -0.00015 0.00000 -0.00079 -0.00080 2.02967 R3 2.62369 0.00015 0.00000 0.00299 0.00299 2.62668 R4 3.84307 -0.00026 0.00000 -0.03750 -0.03752 3.80555 R5 4.66594 -0.00020 0.00000 -0.03269 -0.03268 4.63326 R6 4.53934 -0.00023 0.00000 -0.02938 -0.02938 4.50996 R7 4.66600 -0.00021 0.00000 -0.03297 -0.03296 4.63304 R8 4.53932 -0.00023 0.00000 -0.02939 -0.02939 4.50993 R9 2.03301 0.00001 0.00000 0.00010 0.00010 2.03310 R10 2.62331 0.00051 0.00000 0.00317 0.00317 2.62647 R11 4.66511 -0.00031 0.00000 -0.03193 -0.03193 4.63319 R12 2.03293 0.00025 0.00000 0.00087 0.00086 2.03379 R13 4.53540 -0.00002 0.00000 -0.01727 -0.01727 4.51813 R14 2.03050 -0.00025 0.00000 -0.00112 -0.00112 2.02938 R15 2.03304 0.00012 0.00000 0.00063 0.00062 2.03367 R16 2.03047 -0.00015 0.00000 -0.00079 -0.00080 2.02967 R17 2.62369 0.00015 0.00000 0.00299 0.00299 2.62668 R18 2.03301 0.00001 0.00000 0.00010 0.00010 2.03310 R19 2.62331 0.00051 0.00000 0.00317 0.00317 2.62648 R20 2.03293 0.00026 0.00000 0.00088 0.00088 2.03380 R21 4.66516 -0.00033 0.00000 -0.03220 -0.03220 4.63296 R22 2.03050 -0.00025 0.00000 -0.00112 -0.00112 2.02938 R23 4.53543 -0.00002 0.00000 -0.01733 -0.01733 4.51809 R24 3.84074 -0.00034 0.00000 -0.03110 -0.03111 3.80963 A1 1.98855 -0.00009 0.00000 -0.00341 -0.00343 1.98512 A2 2.07828 0.00002 0.00000 -0.00186 -0.00187 2.07641 A3 2.07518 0.00005 0.00000 -0.00071 -0.00073 2.07445 A4 2.06320 -0.00006 0.00000 -0.00070 -0.00073 2.06247 A5 2.10481 0.00014 0.00000 -0.00211 -0.00215 2.10267 A6 2.06357 -0.00011 0.00000 -0.00136 -0.00139 2.06218 A7 1.98854 -0.00009 0.00000 -0.00339 -0.00342 1.98513 A8 2.07828 0.00002 0.00000 -0.00182 -0.00184 2.07644 A9 2.07517 0.00005 0.00000 -0.00069 -0.00071 2.07446 A10 2.06320 -0.00006 0.00000 -0.00070 -0.00073 2.06247 A11 2.10482 0.00014 0.00000 -0.00212 -0.00215 2.10267 A12 2.06357 -0.00011 0.00000 -0.00137 -0.00139 2.06218 A13 2.07795 0.00000 0.00000 -0.00081 -0.00082 2.07713 A14 2.07509 0.00008 0.00000 0.00002 0.00001 2.07510 A15 1.98814 -0.00008 0.00000 -0.00248 -0.00249 1.98565 A16 2.07794 0.00000 0.00000 -0.00078 -0.00078 2.07716 A17 2.07508 0.00008 0.00000 0.00004 0.00004 2.07512 A18 1.98814 -0.00008 0.00000 -0.00247 -0.00247 1.98566 D1 -0.31142 -0.00003 0.00000 -0.00657 -0.00656 -0.31798 D2 -3.10753 0.00007 0.00000 0.00719 0.00720 -3.10034 D3 -2.87435 0.00004 0.00000 0.00565 0.00564 -2.86870 D4 0.61273 0.00013 0.00000 0.01940 0.01940 0.63212 D5 3.10743 -0.00001 0.00000 -0.00698 -0.00698 3.10045 D6 -0.61455 -0.00003 0.00000 -0.01372 -0.01371 -0.62826 D7 0.31139 0.00007 0.00000 0.00665 0.00664 0.31803 D8 2.87260 0.00006 0.00000 -0.00009 -0.00009 2.87251 D9 -0.31145 -0.00002 0.00000 -0.00643 -0.00642 -0.31787 D10 -3.10758 0.00007 0.00000 0.00734 0.00735 -3.10022 D11 -2.87435 0.00004 0.00000 0.00566 0.00565 -2.86870 D12 0.61271 0.00013 0.00000 0.01944 0.01943 0.63214 D13 3.10742 -0.00001 0.00000 -0.00686 -0.00686 3.10055 D14 -0.61453 -0.00003 0.00000 -0.01374 -0.01374 -0.62827 D15 0.31136 0.00008 0.00000 0.00679 0.00678 0.31814 D16 2.87260 0.00006 0.00000 -0.00009 -0.00009 2.87251 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.019210 0.001800 NO RMS Displacement 0.009851 0.001200 NO Predicted change in Energy=-4.224680D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002597 -0.003371 0.001271 2 1 0 -0.005821 -0.003088 1.077440 3 1 0 0.981872 -0.001370 -0.428162 4 6 0 -1.030893 0.642400 -0.675215 5 1 0 -1.936206 0.859125 -0.135826 6 1 0 -1.911510 1.094893 -2.562207 7 1 0 -0.165832 0.655998 -2.619172 8 6 0 -0.407684 -1.940794 -0.369843 9 1 0 0.423010 -2.414869 0.123453 10 1 0 -1.323609 -1.982046 0.189597 11 6 0 -0.468077 -1.963060 -1.758331 12 1 0 0.434656 -2.178314 -2.302610 13 1 0 -1.503534 -1.318285 -3.505618 14 1 0 -2.482180 -1.318560 -1.993828 15 6 0 -1.500567 -1.318547 -2.429380 16 6 0 -1.084310 0.619822 -2.063875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076174 0.000000 3 H 1.074056 1.800660 0.000000 4 C 1.389981 2.130546 2.127604 0.000000 5 H 2.121683 2.437583 3.056320 1.075872 0.000000 6 H 3.379578 4.252557 3.758670 2.130956 2.437934 7 H 2.707052 3.758315 2.559273 2.127788 3.056549 8 C 2.013810 2.451699 2.386553 2.674796 3.198544 9 H 2.451814 2.628816 2.538028 3.478304 4.043780 10 H 2.386566 2.537933 3.101605 2.778723 2.924624 11 C 2.674556 3.478040 2.778476 2.877208 3.571085 12 H 3.198349 4.043558 2.924396 3.571089 4.420630 13 H 4.034858 4.997730 4.169202 3.475465 4.035321 14 H 3.443613 4.158786 4.023177 2.773146 2.914201 15 C 3.143512 4.032677 3.449977 2.672640 3.192558 16 C 2.413151 3.379203 2.707498 1.389870 2.121406 6 7 8 9 10 6 H 0.000000 7 H 1.800907 0.000000 8 C 4.035262 3.444023 0.000000 9 H 4.998117 4.159200 1.076169 0.000000 10 H 4.169604 4.023544 1.074055 1.800664 0.000000 11 C 3.475743 2.773420 1.389979 2.130558 2.127608 12 H 4.035563 2.914467 2.121683 2.437597 3.056323 13 H 2.622955 2.544214 3.379569 4.252555 3.758665 14 H 2.544302 3.107314 2.707034 3.758310 2.559265 15 C 2.451776 2.390892 2.413147 3.379206 2.707506 16 C 1.076237 1.073902 3.143933 4.033084 3.450379 11 12 13 14 15 11 C 0.000000 12 H 1.075872 0.000000 13 H 2.130943 2.437921 0.000000 14 H 2.127780 3.056542 1.800905 0.000000 15 C 1.389871 2.121405 1.076242 1.073904 0.000000 16 C 2.672897 3.192776 2.451658 2.390872 2.015970 16 16 C 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 -0.971720 1.209072 -0.253698 2 1 0 -1.293662 2.128001 0.204641 3 1 0 -0.820280 1.284776 -1.314325 4 6 0 -1.411748 0.001949 0.276656 5 1 0 -1.802691 -0.000023 1.278984 6 1 0 -1.301907 -2.124532 0.193075 7 1 0 -0.821822 -1.274490 -1.320271 8 6 0 0.977124 1.204986 0.253669 9 1 0 1.303079 2.122465 -0.204726 10 1 0 0.826020 1.281403 1.314293 11 6 0 1.411749 -0.004104 -0.276653 12 1 0 1.802686 -0.007853 -1.278978 13 1 0 1.292475 -2.130061 -0.192987 14 1 0 0.816098 -1.277836 1.320299 15 6 0 0.971190 -1.208146 0.259941 16 6 0 -0.976595 -1.204066 -0.259916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5884020 4.0463623 2.4753345 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8581037116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619313022 A.U. after 13 cycles Convg = 0.7351D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039878 0.000275058 -0.000000805 2 1 -0.000039994 0.000080963 -0.000085051 3 1 0.000169419 0.000121211 -0.000131652 4 6 -0.000040199 -0.000116056 -0.000354929 5 1 0.000030930 0.000071665 0.000002841 6 1 0.000119709 0.000070359 0.000175743 7 1 0.000254048 -0.000090797 -0.000094965 8 6 -0.000103187 -0.000218835 -0.000110190 9 1 -0.000056237 -0.000019456 -0.000104281 10 1 -0.000230564 -0.000085623 0.000016410 11 6 -0.000226680 0.000271490 -0.000154112 12 1 -0.000032373 -0.000070863 -0.000005873 13 1 0.000045178 -0.000171586 0.000144106 14 1 -0.000202593 0.000061011 0.000190454 15 6 0.000721379 -0.000646799 -0.000239789 16 6 -0.000448712 0.000468258 0.000752093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752093 RMS 0.000243630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000579528 RMS 0.000197278 Search for a saddle point. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.04808 0.00895 0.02195 0.02227 0.02252 Eigenvalues --- 0.02290 0.02306 0.02348 0.02464 0.02528 Eigenvalues --- 0.02815 0.02865 0.03101 0.03144 0.04120 Eigenvalues --- 0.09167 0.14016 0.14535 0.15432 0.15543 Eigenvalues --- 0.15576 0.15966 0.16000 0.16000 0.16056 Eigenvalues --- 0.16183 0.18067 0.26652 0.33012 0.33660 Eigenvalues --- 0.34408 0.34837 0.36482 0.36500 0.36501 Eigenvalues --- 0.36663 0.36806 0.38909 0.44652 0.47455 Eigenvalues --- 0.48464 0.492201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R4 R21 R11 R5 1 0.41570 -0.38636 0.23162 0.22829 -0.22697 R7 D13 D5 D15 D7 1 -0.22365 -0.17527 -0.17344 -0.16815 -0.16634 RFO step: Lambda0=1.129440633D-06 Lambda=-2.31628047D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00844295 RMS(Int)= 0.00003117 Iteration 2 RMS(Cart)= 0.00007277 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03367 -0.00009 0.00000 -0.00029 -0.00030 2.03338 R2 2.02967 0.00007 0.00000 0.00016 0.00016 2.02983 R3 2.62668 -0.00022 0.00000 -0.00116 -0.00116 2.62552 R4 3.80555 0.00007 0.00000 0.01030 0.01028 3.81583 R5 4.63326 -0.00004 0.00000 0.00537 0.00537 4.63863 R6 4.50996 0.00025 0.00000 0.01238 0.01238 4.52234 R7 4.63304 0.00001 0.00000 0.00649 0.00650 4.63954 R8 4.50993 0.00025 0.00000 0.01250 0.01251 4.52244 R9 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03307 R10 2.62647 -0.00057 0.00000 -0.00104 -0.00104 2.62543 R11 4.63319 0.00031 0.00000 0.00898 0.00899 4.64217 R12 2.03379 -0.00032 0.00000 -0.00052 -0.00053 2.03327 R13 4.51813 -0.00025 0.00000 -0.00100 -0.00100 4.51713 R14 2.02938 0.00040 0.00000 0.00077 0.00076 2.03015 R15 2.03367 -0.00006 0.00000 -0.00025 -0.00025 2.03341 R16 2.02967 0.00007 0.00000 0.00017 0.00017 2.02984 R17 2.62668 -0.00021 0.00000 -0.00115 -0.00115 2.62553 R18 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03307 R19 2.62648 -0.00058 0.00000 -0.00105 -0.00105 2.62542 R20 2.03380 -0.00035 0.00000 -0.00057 -0.00057 2.03323 R21 4.63296 0.00035 0.00000 0.01010 0.01010 4.64307 R22 2.02938 0.00040 0.00000 0.00076 0.00076 2.03014 R23 4.51809 -0.00025 0.00000 -0.00085 -0.00085 4.51725 R24 3.80963 0.00028 0.00000 0.00698 0.00697 3.81660 A1 1.98512 0.00009 0.00000 0.00138 0.00137 1.98649 A2 2.07641 -0.00008 0.00000 0.00069 0.00069 2.07710 A3 2.07445 -0.00002 0.00000 0.00060 0.00060 2.07506 A4 2.06247 0.00008 0.00000 0.00034 0.00034 2.06280 A5 2.10267 -0.00022 0.00000 0.00026 0.00026 2.10293 A6 2.06218 0.00014 0.00000 0.00063 0.00063 2.06281 A7 1.98513 0.00010 0.00000 0.00131 0.00131 1.98644 A8 2.07644 -0.00010 0.00000 0.00055 0.00055 2.07699 A9 2.07446 -0.00001 0.00000 0.00054 0.00054 2.07500 A10 2.06247 0.00007 0.00000 0.00032 0.00032 2.06279 A11 2.10267 -0.00022 0.00000 0.00027 0.00026 2.10293 A12 2.06218 0.00015 0.00000 0.00064 0.00064 2.06282 A13 2.07713 0.00002 0.00000 0.00004 0.00004 2.07717 A14 2.07510 -0.00014 0.00000 -0.00050 -0.00050 2.07461 A15 1.98565 0.00010 0.00000 0.00076 0.00076 1.98641 A16 2.07716 0.00000 0.00000 -0.00010 -0.00010 2.07706 A17 2.07512 -0.00014 0.00000 -0.00057 -0.00057 2.07455 A18 1.98566 0.00010 0.00000 0.00069 0.00069 1.98636 D1 -0.31798 -0.00004 0.00000 0.00173 0.00173 -0.31624 D2 -3.10034 -0.00008 0.00000 -0.00221 -0.00220 -3.10254 D3 -2.86870 -0.00007 0.00000 -0.00358 -0.00358 -2.87229 D4 0.63212 -0.00011 0.00000 -0.00752 -0.00752 0.62460 D5 3.10045 -0.00007 0.00000 0.00121 0.00120 3.10165 D6 -0.62826 -0.00010 0.00000 0.00149 0.00149 -0.62677 D7 0.31803 -0.00009 0.00000 -0.00267 -0.00267 0.31536 D8 2.87251 -0.00013 0.00000 -0.00239 -0.00239 2.87012 D9 -0.31787 -0.00007 0.00000 0.00121 0.00122 -0.31666 D10 -3.10022 -0.00011 0.00000 -0.00274 -0.00274 -3.10296 D11 -2.86870 -0.00007 0.00000 -0.00359 -0.00360 -2.87229 D12 0.63214 -0.00011 0.00000 -0.00755 -0.00755 0.62459 D13 3.10055 -0.00010 0.00000 0.00069 0.00069 3.10124 D14 -0.62827 -0.00010 0.00000 0.00149 0.00149 -0.62678 D15 0.31814 -0.00012 0.00000 -0.00320 -0.00320 0.31494 D16 2.87251 -0.00012 0.00000 -0.00240 -0.00240 2.87011 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.021002 0.001800 NO RMS Displacement 0.008506 0.001200 NO Predicted change in Energy=-1.102552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002549 -0.000738 -0.001520 2 1 0 0.005293 -0.000816 1.074493 3 1 0 0.984105 -0.000879 -0.437788 4 6 0 -1.030242 0.642151 -0.672616 5 1 0 -1.932918 0.858239 -0.128611 6 1 0 -1.919521 1.095665 -2.554410 7 1 0 -0.172567 0.660850 -2.619243 8 6 0 -0.413719 -1.942169 -0.368862 9 1 0 0.413376 -2.417239 0.129209 10 1 0 -1.332682 -1.977847 0.186133 11 6 0 -0.466681 -1.963971 -1.757052 12 1 0 0.438235 -2.181338 -2.296811 13 1 0 -1.493359 -1.321046 -3.509314 14 1 0 -2.479859 -1.321683 -2.002007 15 6 0 -1.495963 -1.321046 -2.433377 16 6 0 -1.089327 0.621801 -2.060529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076016 0.000000 3 H 1.074142 1.801406 0.000000 4 C 1.389365 2.130289 2.127493 0.000000 5 H 2.121327 2.437642 3.056583 1.075853 0.000000 6 H 3.378417 4.251601 3.756799 2.130173 2.437427 7 H 2.705705 3.756744 2.556271 2.127278 3.056312 8 C 2.019251 2.455137 2.393171 2.674151 3.194992 9 H 2.454658 2.626631 2.546765 3.476611 4.037366 10 H 2.393118 2.547157 3.108887 2.773682 2.915944 11 C 2.675137 3.477698 2.774702 2.878450 3.573030 12 H 3.195809 4.038292 2.916906 3.573027 4.422950 13 H 4.035539 5.000025 4.161123 3.480729 4.046190 14 H 3.450970 4.169595 4.023723 2.779445 2.925888 15 C 3.146854 4.037565 3.446151 2.677932 3.201900 16 C 2.412316 3.378492 2.705576 1.389318 2.121286 6 7 8 9 10 6 H 0.000000 7 H 1.801420 0.000000 8 C 4.033919 3.449359 0.000000 9 H 4.998471 4.167967 1.076035 0.000000 10 H 4.159499 4.022278 1.074144 1.801395 0.000000 11 C 3.479641 2.778410 1.389371 2.130242 2.127467 12 H 4.045258 2.924905 2.121324 2.437589 3.056561 13 H 2.633240 2.542563 3.378440 4.251603 3.756798 14 H 2.542184 3.104031 2.705753 3.756745 2.556271 15 C 2.456531 2.390363 2.412317 3.378471 2.705528 16 C 1.075958 1.074307 3.145175 4.035943 3.444543 11 12 13 14 15 11 C 0.000000 12 H 1.075853 0.000000 13 H 2.130221 2.437482 0.000000 14 H 2.127304 3.056335 1.801432 0.000000 15 C 1.389313 2.121291 1.075940 1.074305 0.000000 16 C 2.676939 3.201072 2.457005 2.390425 2.019659 16 16 C 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 0.985769 -1.198067 -0.259442 2 1 0 1.316533 -2.116218 0.193774 3 1 0 0.831353 -1.268893 -1.320064 4 6 0 1.412158 0.010271 0.277631 5 1 0 1.803523 0.011114 1.279775 6 1 0 1.283135 2.135241 0.203518 7 1 0 0.813738 1.287312 -1.314968 8 6 0 -0.965587 -1.213282 0.259550 9 1 0 -1.281319 -2.136845 -0.193436 10 1 0 -0.810019 -1.281364 1.320186 11 6 0 -1.412139 -0.012291 -0.277632 12 1 0 -1.803460 -0.018102 -1.279777 13 1 0 -1.318321 2.114584 -0.203854 14 1 0 -0.835178 1.274778 1.314847 15 6 0 -0.987396 1.198930 0.254089 16 6 0 0.967198 1.214172 -0.254196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905890 4.0363971 2.4727053 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7867202445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619319731 A.U. after 12 cycles Convg = 0.7420D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000351125 -0.000078501 0.000166780 2 1 0.000013592 0.000081127 -0.000005242 3 1 0.000045027 -0.000052420 -0.000058289 4 6 -0.000040557 0.000053514 -0.000153451 5 1 0.000018826 0.000007464 0.000019561 6 1 -0.000019219 0.000017105 -0.000006511 7 1 -0.000020065 0.000060366 0.000034248 8 6 0.000413761 -0.000040105 -0.000078467 9 1 -0.000048495 -0.000088406 -0.000032975 10 1 -0.000056896 0.000057926 0.000031937 11 6 -0.000084842 0.000017211 -0.000082989 12 1 0.000000658 -0.000018474 0.000017252 13 1 0.000012776 0.000013609 -0.000033565 14 1 0.000024057 -0.000061041 -0.000022461 15 6 -0.000163043 -0.000129632 0.000242667 16 6 0.000255543 0.000160255 -0.000038495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413761 RMS 0.000113732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000284037 RMS 0.000109539 Search for a saddle point. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.04892 0.00932 0.02225 0.02227 0.02252 Eigenvalues --- 0.02293 0.02301 0.02348 0.02459 0.02590 Eigenvalues --- 0.02825 0.02859 0.03044 0.03725 0.07877 Eigenvalues --- 0.09153 0.14035 0.14580 0.15452 0.15552 Eigenvalues --- 0.15588 0.15988 0.16000 0.16026 0.16188 Eigenvalues --- 0.16675 0.18077 0.26823 0.33028 0.33656 Eigenvalues --- 0.34415 0.34845 0.36500 0.36501 0.36522 Eigenvalues --- 0.36663 0.38269 0.39074 0.44654 0.47486 Eigenvalues --- 0.48615 0.494401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R4 R7 R5 R11 1 0.41710 -0.38570 -0.23900 -0.23607 0.23155 R21 D5 D13 D7 D15 1 0.22847 -0.17874 -0.17667 -0.17199 -0.16995 RFO step: Lambda0=2.427491123D-08 Lambda=-5.86352196D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393875 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 -0.00006 0.00000 -0.00008 -0.00008 2.03329 R2 2.02983 0.00020 0.00000 0.00023 0.00023 2.03007 R3 2.62552 0.00004 0.00000 -0.00017 -0.00017 2.62535 R4 3.81583 0.00005 0.00000 0.00269 0.00269 3.81852 R5 4.63863 0.00028 0.00000 0.00554 0.00554 4.64417 R6 4.52234 -0.00024 0.00000 -0.00130 -0.00130 4.52103 R7 4.63954 0.00009 0.00000 0.00380 0.00380 4.64334 R8 4.52244 -0.00025 0.00000 -0.00153 -0.00153 4.52091 R9 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R10 2.62543 -0.00011 0.00000 -0.00010 -0.00010 2.62533 R11 4.64217 0.00002 0.00000 0.00197 0.00197 4.64414 R12 2.03327 0.00001 0.00000 0.00004 0.00004 2.03330 R13 4.51713 0.00021 0.00000 0.00370 0.00370 4.52083 R14 2.03015 -0.00015 0.00000 -0.00018 -0.00018 2.02997 R15 2.03341 -0.00018 0.00000 -0.00016 -0.00016 2.03325 R16 2.02984 0.00019 0.00000 0.00022 0.00022 2.03006 R17 2.62553 -0.00001 0.00000 -0.00019 -0.00019 2.62534 R18 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R19 2.62542 -0.00006 0.00000 -0.00008 -0.00008 2.62534 R20 2.03323 0.00013 0.00000 0.00012 0.00012 2.03335 R21 4.64307 -0.00017 0.00000 0.00022 0.00022 4.64329 R22 2.03014 -0.00014 0.00000 -0.00017 -0.00017 2.02997 R23 4.51725 0.00019 0.00000 0.00351 0.00351 4.52076 R24 3.81660 0.00002 0.00000 0.00181 0.00180 3.81840 A1 1.98649 0.00002 0.00000 0.00004 0.00004 1.98653 A2 2.07710 0.00001 0.00000 0.00001 0.00001 2.07711 A3 2.07506 -0.00011 0.00000 -0.00038 -0.00038 2.07468 A4 2.06280 0.00000 0.00000 0.00001 0.00001 2.06282 A5 2.10293 -0.00002 0.00000 0.00031 0.00031 2.10324 A6 2.06281 0.00001 0.00000 0.00004 0.00004 2.06284 A7 1.98644 0.00001 0.00000 0.00013 0.00013 1.98657 A8 2.07699 0.00010 0.00000 0.00024 0.00024 2.07724 A9 2.07500 -0.00011 0.00000 -0.00027 -0.00027 2.07473 A10 2.06279 0.00003 0.00000 0.00005 0.00005 2.06284 A11 2.10293 -0.00002 0.00000 0.00031 0.00031 2.10324 A12 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06283 A13 2.07717 -0.00009 0.00000 -0.00013 -0.00013 2.07704 A14 2.07461 0.00006 0.00000 0.00015 0.00015 2.07476 A15 1.98641 0.00001 0.00000 0.00009 0.00009 1.98650 A16 2.07706 0.00000 0.00000 0.00010 0.00010 2.07716 A17 2.07455 0.00006 0.00000 0.00025 0.00025 2.07481 A18 1.98636 0.00000 0.00000 0.00019 0.00019 1.98654 D1 -0.31624 -0.00001 0.00000 0.00062 0.00062 -0.31562 D2 -3.10254 -0.00001 0.00000 -0.00053 -0.00053 -3.10307 D3 -2.87229 0.00013 0.00000 0.00122 0.00122 -2.87107 D4 0.62460 0.00013 0.00000 0.00007 0.00007 0.62467 D5 3.10165 -0.00001 0.00000 0.00099 0.00099 3.10264 D6 -0.62677 0.00009 0.00000 0.00205 0.00205 -0.62472 D7 0.31536 -0.00001 0.00000 -0.00015 -0.00015 0.31520 D8 2.87012 0.00010 0.00000 0.00090 0.00091 2.87102 D9 -0.31666 0.00010 0.00000 0.00146 0.00146 -0.31519 D10 -3.10296 0.00011 0.00000 0.00031 0.00031 -3.10265 D11 -2.87229 0.00011 0.00000 0.00123 0.00122 -2.87107 D12 0.62459 0.00012 0.00000 0.00007 0.00007 0.62466 D13 3.10124 0.00010 0.00000 0.00185 0.00185 3.10309 D14 -0.62678 0.00008 0.00000 0.00207 0.00207 -0.62470 D15 0.31494 0.00010 0.00000 0.00069 0.00069 0.31563 D16 2.87011 0.00008 0.00000 0.00091 0.00091 2.87102 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.009662 0.001800 NO RMS Displacement 0.003953 0.001200 NO Predicted change in Energy=-2.919504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000144 -0.000258 -0.000195 2 1 0 0.000180 0.000085 1.075777 3 1 0 0.982486 -0.000290 -0.434341 4 6 0 -1.031084 0.642756 -0.673832 5 1 0 -1.934675 0.859964 -0.131806 6 1 0 -1.915563 1.097519 -2.557618 7 1 0 -0.169178 0.659690 -2.618636 8 6 0 -0.410871 -1.943941 -0.369690 9 1 0 0.417562 -2.418791 0.126175 10 1 0 -1.328862 -1.980956 0.187051 11 6 0 -0.466810 -1.964005 -1.757688 12 1 0 0.436798 -2.181203 -2.299691 13 1 0 -1.497962 -1.321347 -3.507335 14 1 0 -2.480363 -1.320952 -1.997320 15 6 0 -1.497730 -1.320982 -2.431334 16 6 0 -1.087065 0.622646 -2.061821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075973 0.000000 3 H 1.074265 1.801494 0.000000 4 C 1.389277 2.130179 2.127282 0.000000 5 H 2.121253 2.437481 3.056370 1.075848 0.000000 6 H 3.378514 4.251587 3.756618 2.130202 2.437491 7 H 2.705612 3.756655 2.555984 2.127307 3.056373 8 C 2.020674 2.457147 2.392363 2.677343 3.200071 9 H 2.457590 2.631903 2.546068 3.480181 4.043490 10 H 2.392429 2.545724 3.106685 2.777346 2.922244 11 C 2.676352 3.479117 2.776307 2.878950 3.573923 12 H 3.199237 4.042578 2.921247 3.573910 4.424060 13 H 4.035934 4.999553 4.164266 3.479140 4.042652 14 H 3.447350 4.164392 4.022235 2.776360 2.921355 15 C 3.146031 4.035936 3.447271 2.676348 3.199262 16 C 2.412407 3.378492 2.705510 1.389263 2.121254 6 7 8 9 10 6 H 0.000000 7 H 1.801465 0.000000 8 C 4.037524 3.448923 0.000000 9 H 5.001065 4.165969 1.075949 0.000000 10 H 4.165865 4.023649 1.074261 1.801500 0.000000 11 C 3.480187 2.777335 1.389270 2.130231 2.127306 12 H 4.043531 2.922260 2.121259 2.437548 3.056392 13 H 2.631969 2.545576 3.378493 4.251590 3.756617 14 H 2.545964 3.106534 2.705567 3.756655 2.555980 15 C 2.457575 2.392319 2.412409 3.378518 2.705554 16 C 1.075977 1.074212 3.147684 4.037521 3.448860 11 12 13 14 15 11 C 0.000000 12 H 1.075847 0.000000 13 H 2.130153 2.437428 0.000000 14 H 2.127285 3.056352 1.801460 0.000000 15 C 1.389271 2.121251 1.076001 1.074215 0.000000 16 C 2.677308 3.200049 2.457124 2.392282 2.020613 16 16 C 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 0.967377 1.213519 0.256832 2 1 0 1.283879 2.135708 -0.198262 3 1 0 0.812506 1.283927 1.317541 4 6 0 1.412394 0.010894 -0.277718 5 1 0 1.804275 0.014128 -1.279650 6 1 0 1.317872 -2.115743 -0.198713 7 1 0 0.833164 -1.271973 1.317330 8 6 0 -0.986890 1.198817 -0.256731 9 1 0 -1.317857 2.115774 0.198590 10 1 0 -0.833183 1.271862 -1.317427 11 6 0 -1.412382 -0.010887 0.277726 12 1 0 -1.804246 -0.014095 1.279665 13 1 0 -1.283893 -2.135680 0.198384 14 1 0 -0.812529 -1.284035 -1.317457 15 6 0 -0.967360 -1.213513 -0.256801 16 6 0 0.986863 -1.198809 0.256691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905132 4.0334547 2.4715227 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7553158764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619322321 A.U. after 14 cycles Convg = 0.8421D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027988 0.000019629 0.000004674 2 1 -0.000001765 0.000007932 0.000012966 3 1 -0.000014889 0.000000804 0.000014323 4 6 0.000027749 0.000018005 0.000039056 5 1 -0.000004286 -0.000004076 -0.000001829 6 1 -0.000013836 -0.000011518 -0.000000982 7 1 0.000018622 0.000004466 -0.000006037 8 6 -0.000076436 0.000094498 -0.000065664 9 1 0.000029063 0.000001403 0.000006405 10 1 0.000016123 -0.000000380 -0.000005751 11 6 -0.000015620 -0.000029442 -0.000010603 12 1 0.000003868 0.000004538 0.000000811 13 1 -0.000000546 -0.000005156 0.000006052 14 1 -0.000016267 -0.000005983 0.000006238 15 6 -0.000002163 -0.000009497 -0.000053829 16 6 0.000022396 -0.000085223 0.000054171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094498 RMS 0.000029175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097423 RMS 0.000039874 Search for a saddle point. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 Eigenvalues --- -0.04961 -0.02263 0.01045 0.02227 0.02252 Eigenvalues --- 0.02265 0.02311 0.02348 0.02458 0.02799 Eigenvalues --- 0.02831 0.02859 0.03072 0.07365 0.08951 Eigenvalues --- 0.11160 0.14036 0.14786 0.15455 0.15556 Eigenvalues --- 0.15588 0.15911 0.16000 0.16125 0.16473 Eigenvalues --- 0.18073 0.18222 0.27688 0.33034 0.33654 Eigenvalues --- 0.34417 0.34868 0.36499 0.36500 0.36663 Eigenvalues --- 0.37336 0.38819 0.39139 0.44656 0.47620 Eigenvalues --- 0.49086 0.497171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R4 R7 R5 R11 1 0.41887 -0.37765 -0.28948 -0.24059 0.22909 D5 D7 D13 R21 D1 1 -0.21514 -0.18747 -0.18526 0.18133 -0.17150 RFO step: Lambda0=8.122072841D-09 Lambda=-2.26313652D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.05348611 RMS(Int)= 0.00157226 Iteration 2 RMS(Cart)= 0.00153220 RMS(Int)= 0.00057012 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00057012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03329 -0.00004 0.00000 -0.00977 -0.00941 2.02388 R2 2.03007 -0.00002 0.00000 -0.00095 -0.00048 2.02959 R3 2.62535 -0.00005 0.00000 0.00101 0.00102 2.62637 R4 3.81852 0.00000 0.00000 -0.04950 -0.04788 3.77064 R5 4.64417 -0.00009 0.00000 0.02296 0.02233 4.66650 R6 4.52103 -0.00001 0.00000 -0.09235 -0.09197 4.42907 R7 4.64334 0.00009 0.00000 0.10418 0.10362 4.74696 R8 4.52091 0.00001 0.00000 -0.10062 -0.10152 4.41939 R9 2.03306 0.00000 0.00000 0.00017 0.00017 2.03322 R10 2.62533 0.00001 0.00000 0.00324 0.00321 2.62854 R11 4.64414 -0.00010 0.00000 0.03855 0.03818 4.68233 R12 2.03330 0.00006 0.00000 0.00968 0.00990 2.04321 R13 4.52083 -0.00001 0.00000 -0.03942 -0.03892 4.48191 R14 2.02997 0.00002 0.00000 -0.00245 -0.00272 2.02725 R15 2.03325 0.00008 0.00000 0.00795 0.00833 2.04158 R16 2.03006 -0.00001 0.00000 0.00083 0.00063 2.03069 R17 2.62534 0.00000 0.00000 0.00614 0.00617 2.63151 R18 2.03306 0.00000 0.00000 0.00015 0.00015 2.03321 R19 2.62534 -0.00004 0.00000 -0.00259 -0.00260 2.62275 R20 2.03335 -0.00006 0.00000 -0.00799 -0.00779 2.02556 R21 4.64329 0.00009 0.00000 0.11552 0.11520 4.75849 R22 2.02997 0.00001 0.00000 -0.00358 -0.00315 2.02682 R23 4.52076 0.00001 0.00000 -0.03623 -0.03703 4.48373 R24 3.81840 0.00000 0.00000 -0.01732 -0.01651 3.80189 A1 1.98653 -0.00001 0.00000 -0.01307 -0.01305 1.97348 A2 2.07711 0.00003 0.00000 0.01586 0.01557 2.09268 A3 2.07468 0.00001 0.00000 -0.01044 -0.01078 2.06390 A4 2.06282 0.00002 0.00000 0.01472 0.01408 2.07690 A5 2.10324 -0.00002 0.00000 0.00113 0.00073 2.10397 A6 2.06284 0.00000 0.00000 0.00448 0.00364 2.06649 A7 1.98657 0.00001 0.00000 -0.01347 -0.01459 1.97199 A8 2.07724 -0.00006 0.00000 -0.01419 -0.01552 2.06172 A9 2.07473 0.00001 0.00000 -0.01377 -0.01444 2.06029 A10 2.06284 0.00000 0.00000 0.00842 0.00753 2.07037 A11 2.10324 -0.00002 0.00000 0.00124 0.00083 2.10407 A12 2.06283 0.00002 0.00000 0.01135 0.01064 2.07347 A13 2.07704 0.00004 0.00000 0.01205 0.01190 2.08894 A14 2.07476 0.00000 0.00000 -0.00283 -0.00312 2.07164 A15 1.98650 0.00000 0.00000 -0.01261 -0.01260 1.97390 A16 2.07716 -0.00005 0.00000 -0.01737 -0.01833 2.05883 A17 2.07481 0.00000 0.00000 -0.00635 -0.00677 2.06803 A18 1.98654 0.00001 0.00000 -0.01284 -0.01372 1.97282 D1 -0.31562 0.00005 0.00000 0.01246 0.01231 -0.30331 D2 -3.10307 0.00007 0.00000 -0.05245 -0.05299 3.12712 D3 -2.87107 -0.00001 0.00000 0.03076 0.03163 -2.83944 D4 0.62467 0.00000 0.00000 -0.03415 -0.03368 0.59100 D5 3.10264 0.00005 0.00000 0.09513 0.09518 -3.08536 D6 -0.62472 -0.00001 0.00000 0.02386 0.02448 -0.60024 D7 0.31520 0.00006 0.00000 0.02820 0.02818 0.34338 D8 2.87102 0.00000 0.00000 -0.04307 -0.04252 2.82850 D9 -0.31519 -0.00006 0.00000 -0.03578 -0.03579 -0.35098 D10 -3.10265 -0.00005 0.00000 -0.10417 -0.10439 3.07615 D11 -2.87107 0.00001 0.00000 0.04461 0.04415 -2.82692 D12 0.62466 0.00002 0.00000 -0.02378 -0.02445 0.60021 D13 3.10309 -0.00006 0.00000 0.04370 0.04405 -3.13605 D14 -0.62470 -0.00001 0.00000 0.03336 0.03291 -0.59179 D15 0.31563 -0.00005 0.00000 -0.02411 -0.02405 0.29158 D16 2.87102 0.00001 0.00000 -0.03446 -0.03519 2.83584 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.126713 0.001800 NO RMS Displacement 0.053980 0.001200 NO Predicted change in Energy=-1.039505D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005371 0.011911 0.050481 2 1 0 0.022127 0.063095 1.119896 3 1 0 0.971484 0.005902 -0.395859 4 6 0 -1.043098 0.620091 -0.645815 5 1 0 -1.941022 0.886283 -0.116179 6 1 0 -1.879791 1.108492 -2.536736 7 1 0 -0.156119 0.603460 -2.575104 8 6 0 -0.394455 -1.892369 -0.400850 9 1 0 0.408819 -2.422187 0.090290 10 1 0 -1.317650 -1.927582 0.147988 11 6 0 -0.457196 -1.937702 -1.791231 12 1 0 0.431667 -2.197281 -2.339102 13 1 0 -1.547572 -1.388400 -3.539980 14 1 0 -2.481704 -1.339751 -2.014769 15 6 0 -1.510467 -1.340694 -2.469804 16 6 0 -1.082933 0.576664 -2.035528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070993 0.000000 3 H 1.074012 1.789431 0.000000 4 C 1.389816 2.136044 2.120907 0.000000 5 H 2.130503 2.461599 3.055484 1.075936 0.000000 6 H 3.377814 4.252188 3.732135 2.124659 2.431506 7 H 2.695617 3.738555 2.525406 2.123480 3.051586 8 C 1.995337 2.511981 2.338643 2.606377 3.192775 9 H 2.469407 2.717765 2.539399 3.450416 4.063294 10 H 2.343761 2.588900 3.045368 2.682562 2.894169 11 C 2.719749 3.564772 2.786716 2.863139 3.603113 12 H 3.283540 4.152311 2.986907 3.602740 4.481005 13 H 4.150983 5.126913 4.263240 3.558753 4.129334 14 H 3.496351 4.250091 4.044275 2.790090 2.975266 15 C 3.232134 4.147941 3.503520 2.718465 3.268693 16 C 2.414853 3.382545 2.689779 1.390962 2.125107 6 7 8 9 10 6 H 0.000000 7 H 1.796545 0.000000 8 C 3.971574 3.318636 0.000000 9 H 4.960312 4.071611 1.080359 0.000000 10 H 4.091637 3.894940 1.074594 1.796847 0.000000 11 C 3.443668 2.676305 1.392534 2.127164 2.121568 12 H 4.038568 2.871470 2.128912 2.439887 3.052615 13 H 2.711336 2.614313 3.381981 4.251475 3.734259 14 H 2.574615 3.081945 2.695687 3.736049 2.525487 15 C 2.477780 2.371726 2.414621 3.377479 2.689693 16 C 1.081219 1.072774 3.040115 3.967055 3.330778 11 12 13 14 15 11 C 0.000000 12 H 1.075928 0.000000 13 H 2.132786 2.452301 0.000000 14 H 2.122768 3.054223 1.789200 0.000000 15 C 1.387897 2.126665 1.071881 1.072548 0.000000 16 C 2.602549 3.175049 2.518083 2.372686 2.011876 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489588 0.575902 -0.239349 2 1 0 -2.273188 1.171060 0.183477 3 1 0 -1.365223 0.731987 -1.294656 4 6 0 -1.225569 -0.688219 0.274343 5 1 0 -1.603348 -0.944673 1.248587 6 1 0 -0.087874 -2.476085 0.121494 7 1 0 -0.046342 -1.421339 -1.332246 8 6 0 0.218540 1.481423 0.254308 9 1 0 0.088299 2.473483 -0.153159 10 1 0 0.041107 1.436043 1.313180 11 6 0 1.227874 0.681480 -0.275301 12 1 0 1.615500 0.918946 -1.250482 13 1 0 2.273928 -1.173167 -0.153524 14 1 0 1.362355 -0.716253 1.316680 15 6 0 1.490343 -0.571102 0.261735 16 6 0 -0.222470 -1.479484 -0.275628 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6718165 4.0110168 2.4800286 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1589835702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.615825438 A.U. after 14 cycles Convg = 0.5327D-08 -V/T = 2.0016 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 0.003907322 -0.002781284 -0.013754857 2 1 -0.003222177 -0.004105503 0.003753051 3 1 0.000780111 0.002721573 0.000420239 4 6 -0.000421166 0.007208984 -0.003243861 5 1 0.000032381 -0.001896898 0.000197051 6 1 0.001074446 -0.004092042 0.000689186 7 1 0.000776836 0.000560213 -0.000370061 8 6 -0.001213608 -0.010057504 0.006968102 9 1 -0.000583942 0.003867354 -0.000627091 10 1 0.000062574 -0.002445416 -0.000270659 11 6 -0.000499590 -0.006845153 0.001516215 12 1 0.000174889 0.001907894 0.000161389 13 1 0.002843457 0.003868749 -0.003215495 14 1 -0.001027083 -0.000549921 0.000843067 15 6 0.000373599 0.000317951 0.010234085 16 6 -0.003058050 0.012321004 -0.003300363 ------------------------------------------------------------------- Cartesian Forces: Max 0.013754857 RMS 0.004296239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014096187 RMS 0.005307879 Search for a saddle point. Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Eigenvalues --- -0.05084 0.00991 0.02190 0.02229 0.02253 Eigenvalues --- 0.02269 0.02342 0.02393 0.02691 0.02853 Eigenvalues --- 0.02968 0.03009 0.03753 0.07483 0.08983 Eigenvalues --- 0.12312 0.13717 0.14999 0.15514 0.15665 Eigenvalues --- 0.15687 0.15998 0.16003 0.16233 0.16551 Eigenvalues --- 0.18227 0.21425 0.27689 0.33191 0.33295 Eigenvalues --- 0.34286 0.34779 0.36500 0.36500 0.36672 Eigenvalues --- 0.38177 0.39054 0.42196 0.44744 0.48316 Eigenvalues --- 0.49319 0.498921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R4 R11 R7 R21 1 0.40846 -0.39220 0.26585 -0.23597 0.23443 R5 D2 D7 D1 D15 1 -0.21548 -0.17810 -0.17297 -0.16704 -0.16506 RFO step: Lambda0=1.058346987D-04 Lambda=-6.69301935D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05069269 RMS(Int)= 0.00133433 Iteration 2 RMS(Cart)= 0.00122660 RMS(Int)= 0.00046534 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00046534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02388 0.01257 0.00000 0.01118 0.01143 2.03531 R2 2.02959 -0.00147 0.00000 -0.00060 -0.00018 2.02940 R3 2.62637 0.00366 0.00000 -0.00154 -0.00152 2.62485 R4 3.77064 0.00132 0.00000 0.04638 0.04768 3.81832 R5 4.66650 0.00813 0.00000 -0.00481 -0.00532 4.66119 R6 4.42907 0.00468 0.00000 0.07930 0.07964 4.50870 R7 4.74696 -0.01410 0.00000 -0.08803 -0.08845 4.65851 R8 4.41939 0.00379 0.00000 0.08753 0.08675 4.50615 R9 2.03322 -0.00040 0.00000 -0.00023 -0.00023 2.03299 R10 2.62854 -0.00421 0.00000 -0.00294 -0.00296 2.62558 R11 4.68233 0.00944 0.00000 -0.02125 -0.02156 4.66077 R12 2.04321 -0.00887 0.00000 -0.00955 -0.00937 2.03384 R13 4.48191 0.00213 0.00000 0.03327 0.03370 4.51561 R14 2.02725 -0.00027 0.00000 0.00235 0.00212 2.02937 R15 2.04158 -0.00762 0.00000 -0.00806 -0.00776 2.03383 R16 2.03069 -0.00259 0.00000 -0.00162 -0.00180 2.02889 R17 2.63151 -0.00261 0.00000 -0.00682 -0.00681 2.62470 R18 2.03321 -0.00040 0.00000 -0.00022 -0.00022 2.03299 R19 2.62275 0.00268 0.00000 0.00297 0.00295 2.62569 R20 2.02556 0.01075 0.00000 0.00942 0.00954 2.03510 R21 4.75849 -0.01225 0.00000 -0.09910 -0.09931 4.65918 R22 2.02682 0.00099 0.00000 0.00291 0.00327 2.03009 R23 4.48373 0.00055 0.00000 0.03067 0.03000 4.51372 R24 3.80189 0.00287 0.00000 0.01474 0.01535 3.81724 A1 1.97348 0.00215 0.00000 0.01273 0.01276 1.98624 A2 2.09268 -0.00702 0.00000 -0.01514 -0.01535 2.07733 A3 2.06390 0.00178 0.00000 0.01153 0.01117 2.07507 A4 2.07690 -0.00134 0.00000 -0.01117 -0.01158 2.06532 A5 2.10397 -0.00131 0.00000 -0.00105 -0.00132 2.10265 A6 2.06649 0.00183 0.00000 -0.00155 -0.00216 2.06433 A7 1.97199 -0.00112 0.00000 0.01343 0.01241 1.98439 A8 2.06172 0.00635 0.00000 0.01686 0.01570 2.07742 A9 2.06029 0.00121 0.00000 0.01491 0.01421 2.07449 A10 2.07037 0.00114 0.00000 -0.00489 -0.00552 2.06485 A11 2.10407 -0.00106 0.00000 -0.00107 -0.00138 2.10269 A12 2.07347 -0.00090 0.00000 -0.00819 -0.00863 2.06484 A13 2.08894 -0.00548 0.00000 -0.01273 -0.01282 2.07612 A14 2.07164 0.00076 0.00000 0.00275 0.00245 2.07409 A15 1.97390 0.00198 0.00000 0.01113 0.01117 1.98507 A16 2.05883 0.00744 0.00000 0.01813 0.01739 2.07623 A17 2.06803 0.00025 0.00000 0.00622 0.00587 2.07390 A18 1.97282 -0.00099 0.00000 0.01160 0.01093 1.98375 D1 -0.30331 -0.00607 0.00000 -0.01184 -0.01197 -0.31528 D2 3.12712 -0.00314 0.00000 0.04260 0.04215 -3.11391 D3 -2.83944 -0.00134 0.00000 -0.03252 -0.03180 -2.87124 D4 0.59100 0.00160 0.00000 0.02192 0.02232 0.61332 D5 -3.08536 -0.01064 0.00000 -0.08098 -0.08090 3.11692 D6 -0.60024 -0.00043 0.00000 -0.02004 -0.01954 -0.61979 D7 0.34338 -0.00721 0.00000 -0.02529 -0.02528 0.31810 D8 2.82850 0.00300 0.00000 0.03565 0.03607 2.86458 D9 -0.35098 0.00640 0.00000 0.03375 0.03374 -0.31724 D10 3.07615 0.00976 0.00000 0.09101 0.09082 -3.11621 D11 -2.82692 -0.00313 0.00000 -0.04101 -0.04141 -2.86833 D12 0.60021 0.00024 0.00000 0.01624 0.01568 0.61589 D13 -3.13605 0.00242 0.00000 -0.03270 -0.03243 3.11470 D14 -0.59179 -0.00187 0.00000 -0.02689 -0.02726 -0.61905 D15 0.29158 0.00547 0.00000 0.02412 0.02415 0.31573 D16 2.83584 0.00118 0.00000 0.02993 0.02933 2.86517 Item Value Threshold Converged? Maximum Force 0.014096 0.000450 NO RMS Force 0.005308 0.000300 NO Maximum Displacement 0.110593 0.001800 NO RMS Displacement 0.050661 0.001200 NO Predicted change in Energy=-3.507689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002531 0.000683 0.001118 2 1 0 0.002592 0.007800 1.078123 3 1 0 0.977960 -0.004106 -0.436954 4 6 0 -1.035270 0.640658 -0.672102 5 1 0 -1.937157 0.863961 -0.129781 6 1 0 -1.912885 1.106358 -2.556173 7 1 0 -0.170578 0.658940 -2.614897 8 6 0 -0.408021 -1.943399 -0.371466 9 1 0 0.415109 -2.427122 0.125316 10 1 0 -1.326374 -1.975831 0.183764 11 6 0 -0.462629 -1.962017 -1.759199 12 1 0 0.438643 -2.186030 -2.302248 13 1 0 -1.500203 -1.329877 -3.509331 14 1 0 -2.476989 -1.320970 -1.995711 15 6 0 -1.495490 -1.321289 -2.432445 16 6 0 -1.089460 0.622174 -2.060319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077041 0.000000 3 H 1.073914 1.801928 0.000000 4 C 1.389009 2.130952 2.126996 0.000000 5 H 2.122537 2.440220 3.057091 1.075814 0.000000 6 H 3.378122 4.252528 3.752493 2.129979 2.438591 7 H 2.702790 3.753980 2.549942 2.126612 3.055918 8 C 2.020568 2.465175 2.384552 2.676037 3.205923 9 H 2.466594 2.647046 2.550285 3.485793 4.053327 10 H 2.385902 2.549671 3.095633 2.768260 2.921608 11 C 2.676303 3.485256 2.767136 2.878127 3.579859 12 H 3.206532 4.053387 2.920784 3.580498 4.434691 13 H 4.041864 5.009242 4.163947 3.485547 4.052803 14 H 3.443405 4.166822 4.012546 2.771007 2.923532 15 C 3.146230 4.041635 3.440190 2.675789 3.205097 16 C 2.411885 3.379327 2.702178 1.389398 2.122270 6 7 8 9 10 6 H 0.000000 7 H 1.799796 0.000000 8 C 4.042101 3.444057 0.000000 9 H 5.009533 4.168402 1.076255 0.000000 10 H 4.165471 4.013775 1.073641 1.799956 0.000000 11 C 3.486164 2.772531 1.388931 2.130292 2.126347 12 H 4.053885 2.926219 2.122175 2.439620 3.056096 13 H 2.648406 2.554077 3.378678 4.252414 3.753188 14 H 2.554262 3.102091 2.703001 3.753207 2.550073 15 C 2.466373 2.389558 2.411896 3.378668 2.702143 16 C 1.076260 1.073896 3.146227 4.042144 3.441173 11 12 13 14 15 11 C 0.000000 12 H 1.075814 0.000000 13 H 2.130522 2.439092 0.000000 14 H 2.127093 3.056665 1.801453 0.000000 15 C 1.389458 2.122639 1.076930 1.074279 0.000000 16 C 2.676122 3.206187 2.465531 2.388560 2.019996 16 16 C 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 -0.973422 1.208840 -0.257415 2 1 0 -1.302409 2.130791 0.191797 3 1 0 -0.809582 1.277029 -1.316565 4 6 0 -1.411948 0.004390 0.277692 5 1 0 -1.813135 0.005103 1.275903 6 1 0 -1.317402 -2.121711 0.190714 7 1 0 -0.823076 -1.272877 -1.317393 8 6 0 0.980570 1.202971 0.256952 9 1 0 1.316863 2.122191 -0.190560 10 1 0 0.818949 1.272505 1.316078 11 6 0 1.412106 -0.004194 -0.277520 12 1 0 1.814170 -0.005627 -1.275376 13 1 0 1.303232 -2.130201 -0.191728 14 1 0 0.813661 -1.277561 1.317761 15 6 0 0.972866 -1.208912 0.257564 16 6 0 -0.980383 -1.203035 -0.257380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5937846 4.0322643 2.4714107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7627857649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619275729 A.U. after 14 cycles Convg = 0.7664D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353557 0.000120888 0.000513955 2 1 -0.000199566 -0.000537160 -0.000786201 3 1 0.000214411 0.000623938 0.000105631 4 6 0.000692602 0.000779093 0.000140924 5 1 0.000021758 -0.000237817 0.000011825 6 1 -0.000268463 -0.000763280 0.000014574 7 1 0.000283275 0.000113434 -0.000030001 8 6 -0.000374695 -0.000583050 0.000202992 9 1 0.000261260 0.000769070 -0.000061982 10 1 -0.000435832 -0.000405412 0.000058388 11 6 -0.000463938 -0.000846366 0.000132838 12 1 0.000023576 0.000251802 0.000049093 13 1 0.000207002 0.000587531 0.000657373 14 1 0.000032622 -0.000261098 -0.000084202 15 6 -0.000470479 0.000243199 -0.000515350 16 6 0.000122909 0.000145229 -0.000409860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846366 RMS 0.000406060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000633876 RMS 0.000276195 Search for a saddle point. Step number 8 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Eigenvalues --- -0.05271 0.01020 0.02227 0.02251 0.02269 Eigenvalues --- 0.02317 0.02363 0.02448 0.02807 0.02854 Eigenvalues --- 0.02871 0.02972 0.03823 0.07485 0.08895 Eigenvalues --- 0.12432 0.13999 0.14926 0.15481 0.15582 Eigenvalues --- 0.15593 0.16001 0.16031 0.16255 0.16581 Eigenvalues --- 0.18104 0.21852 0.27910 0.33081 0.33608 Eigenvalues --- 0.34401 0.34974 0.36500 0.36515 0.36668 Eigenvalues --- 0.38231 0.39144 0.43479 0.44674 0.48540 Eigenvalues --- 0.49669 0.500891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R4 R11 R7 R21 1 0.40669 -0.39582 0.25658 -0.23547 0.23545 R5 D2 D7 D10 D15 1 -0.21663 -0.17901 -0.17655 -0.16741 -0.16605 RFO step: Lambda0=1.147505054D-06 Lambda=-1.12683538D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00741187 RMS(Int)= 0.00003937 Iteration 2 RMS(Cart)= 0.00003966 RMS(Int)= 0.00001397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03531 -0.00056 0.00000 -0.00289 -0.00288 2.03243 R2 2.02940 -0.00019 0.00000 0.00062 0.00062 2.03003 R3 2.62485 -0.00018 0.00000 0.00112 0.00112 2.62596 R4 3.81832 0.00029 0.00000 -0.00499 -0.00496 3.81336 R5 4.66119 -0.00054 0.00000 -0.02506 -0.02507 4.63612 R6 4.50870 0.00061 0.00000 0.01234 0.01233 4.52104 R7 4.65851 -0.00039 0.00000 -0.01904 -0.01905 4.63945 R8 4.50615 0.00063 0.00000 0.01462 0.01462 4.52077 R9 2.03299 -0.00006 0.00000 -0.00004 -0.00004 2.03295 R10 2.62558 0.00021 0.00000 -0.00036 -0.00036 2.62522 R11 4.66077 -0.00058 0.00000 -0.02202 -0.02203 4.63874 R12 2.03384 0.00020 0.00000 -0.00035 -0.00035 2.03349 R13 4.51561 0.00030 0.00000 0.00453 0.00452 4.52013 R14 2.02937 0.00010 0.00000 0.00066 0.00066 2.03003 R15 2.03383 0.00015 0.00000 -0.00024 -0.00023 2.03359 R16 2.02889 0.00009 0.00000 0.00128 0.00128 2.03017 R17 2.62470 0.00000 0.00000 0.00146 0.00146 2.62616 R18 2.03299 -0.00006 0.00000 -0.00004 -0.00004 2.03296 R19 2.62569 0.00010 0.00000 -0.00056 -0.00056 2.62513 R20 2.03510 -0.00040 0.00000 -0.00257 -0.00256 2.03254 R21 4.65918 -0.00044 0.00000 -0.01836 -0.01838 4.64080 R22 2.03009 -0.00025 0.00000 -0.00035 -0.00034 2.02975 R23 4.51372 0.00035 0.00000 0.00833 0.00833 4.52205 R24 3.81724 0.00017 0.00000 0.00041 0.00044 3.81768 A1 1.98624 0.00003 0.00000 -0.00030 -0.00030 1.98594 A2 2.07733 0.00004 0.00000 -0.00071 -0.00072 2.07661 A3 2.07507 -0.00001 0.00000 -0.00124 -0.00124 2.07383 A4 2.06532 -0.00022 0.00000 -0.00345 -0.00348 2.06184 A5 2.10265 0.00017 0.00000 0.00087 0.00084 2.10349 A6 2.06433 -0.00008 0.00000 -0.00194 -0.00198 2.06235 A7 1.98439 0.00017 0.00000 0.00213 0.00213 1.98652 A8 2.07742 -0.00007 0.00000 -0.00120 -0.00121 2.07621 A9 2.07449 0.00007 0.00000 -0.00017 -0.00017 2.07432 A10 2.06485 -0.00013 0.00000 -0.00266 -0.00269 2.06216 A11 2.10269 0.00017 0.00000 0.00090 0.00087 2.10356 A12 2.06484 -0.00017 0.00000 -0.00270 -0.00273 2.06211 A13 2.07612 0.00006 0.00000 0.00141 0.00139 2.07752 A14 2.07409 0.00004 0.00000 0.00073 0.00072 2.07481 A15 1.98507 0.00004 0.00000 0.00148 0.00147 1.98654 A16 2.07623 -0.00002 0.00000 0.00097 0.00095 2.07718 A17 2.07390 0.00003 0.00000 0.00100 0.00098 2.07489 A18 1.98375 0.00016 0.00000 0.00317 0.00315 1.98690 D1 -0.31528 0.00001 0.00000 -0.00235 -0.00235 -0.31763 D2 -3.11391 0.00044 0.00000 0.01275 0.01273 -3.10118 D3 -2.87124 -0.00010 0.00000 0.00188 0.00189 -2.86935 D4 0.61332 0.00032 0.00000 0.01697 0.01697 0.63029 D5 3.11692 -0.00051 0.00000 -0.01822 -0.01822 3.09870 D6 -0.61979 -0.00014 0.00000 -0.00794 -0.00793 -0.62772 D7 0.31810 -0.00005 0.00000 -0.00284 -0.00284 0.31525 D8 2.86458 0.00031 0.00000 0.00744 0.00744 2.87202 D9 -0.31724 0.00008 0.00000 0.00023 0.00023 -0.31702 D10 -3.11621 0.00053 0.00000 0.01528 0.01526 -3.10095 D11 -2.86833 -0.00027 0.00000 -0.00185 -0.00184 -2.87017 D12 0.61589 0.00017 0.00000 0.01320 0.01320 0.62909 D13 3.11470 -0.00045 0.00000 -0.01529 -0.01527 3.09943 D14 -0.61905 -0.00020 0.00000 -0.00825 -0.00825 -0.62730 D15 0.31573 -0.00001 0.00000 -0.00025 -0.00024 0.31549 D16 2.86517 0.00023 0.00000 0.00679 0.00678 2.87194 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.022308 0.001800 NO RMS Displacement 0.007405 0.001200 NO Predicted change in Energy=-5.601953D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000499 -0.001461 0.000600 2 1 0 -0.000024 -0.000762 1.076114 3 1 0 0.983706 0.000419 -0.432185 4 6 0 -1.029438 0.643250 -0.673612 5 1 0 -1.933150 0.859752 -0.131615 6 1 0 -1.916122 1.094553 -2.557236 7 1 0 -0.169046 0.658292 -2.619128 8 6 0 -0.411465 -1.941905 -0.369626 9 1 0 0.418238 -2.415733 0.125488 10 1 0 -1.329228 -1.981522 0.187419 11 6 0 -0.468254 -1.963933 -1.757994 12 1 0 0.435906 -2.179468 -2.299634 13 1 0 -1.497961 -1.320105 -3.507873 14 1 0 -2.481701 -1.321689 -1.999245 15 6 0 -1.498771 -1.321192 -2.432301 16 6 0 -1.086471 0.621439 -2.061475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075515 0.000000 3 H 1.074245 1.800748 0.000000 4 C 1.389599 2.129787 2.127033 0.000000 5 H 2.120888 2.436406 3.055625 1.075792 0.000000 6 H 3.378936 4.251163 3.757922 2.130240 2.437018 7 H 2.706841 3.757358 2.558193 2.127330 3.056201 8 C 2.017945 2.455093 2.392287 2.675317 3.197101 9 H 2.453327 2.628825 2.543333 3.477313 4.040288 10 H 2.392429 2.545579 3.108321 2.778610 2.922215 11 C 2.676505 3.479289 2.779322 2.878926 3.572705 12 H 3.197557 4.041345 2.922217 3.571963 4.421492 13 H 4.036531 4.999742 4.166810 3.479556 4.042312 14 H 3.450173 4.166702 4.026498 2.779812 2.923634 15 C 3.147778 4.037172 3.451059 2.678113 3.199743 16 C 2.412811 3.378160 2.706636 1.389205 2.120852 6 7 8 9 10 6 H 0.000000 7 H 1.801786 0.000000 8 C 4.033573 3.446745 0.000000 9 H 4.996835 4.162625 1.076131 0.000000 10 H 4.164110 4.023847 1.074317 1.801669 0.000000 11 C 3.476988 2.776173 1.389704 2.130140 2.127491 12 H 4.039506 2.919062 2.121180 2.436668 3.056193 13 H 2.628525 2.543608 3.378713 4.251297 3.757808 14 H 2.543514 3.106920 2.706695 3.757800 2.558333 15 C 2.454714 2.391952 2.412912 3.378642 2.706974 16 C 1.076076 1.074246 3.144633 4.033778 3.448457 11 12 13 14 15 11 C 0.000000 12 H 1.075795 0.000000 13 H 2.129996 2.436839 0.000000 14 H 2.127121 3.055887 1.801029 0.000000 15 C 1.389161 2.120663 1.075573 1.074099 0.000000 16 C 2.675526 3.196784 2.455807 2.392966 2.020228 16 16 C 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 -0.996189 -1.190689 0.256090 2 1 0 -1.335243 -2.103841 -0.199902 3 1 0 -0.845924 -1.266012 1.317103 4 6 0 -1.412586 0.023143 -0.277024 5 1 0 -1.803189 0.029661 -1.279379 6 1 0 -1.262601 2.146701 -0.200047 7 1 0 -0.800857 1.291784 1.317300 8 6 0 0.955272 -1.221910 -0.256678 9 1 0 1.262602 -2.146490 0.200223 10 1 0 0.802785 -1.291991 -1.317806 11 6 0 1.412074 -0.023002 0.277390 12 1 0 1.801654 -0.029761 1.280145 13 1 0 1.334950 2.104192 0.200042 14 1 0 0.845910 1.265978 -1.317173 15 6 0 0.997567 1.190631 -0.256508 16 6 0 -0.956153 1.221790 0.256645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895626 4.0366209 2.4721520 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7786427143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619319823 A.U. after 13 cycles Convg = 0.7050D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061366 -0.000128600 -0.000470721 2 1 -0.000010317 0.000019500 0.000375457 3 1 0.000049518 -0.000148967 -0.000049034 4 6 -0.000435026 -0.000210389 -0.000280981 5 1 -0.000066648 0.000075821 0.000013801 6 1 0.000125883 0.000129879 0.000053294 7 1 -0.000022551 -0.000043462 -0.000028104 8 6 0.000204681 0.000112642 0.000125006 9 1 -0.000152120 -0.000114314 -0.000031536 10 1 0.000033671 0.000087033 0.000026669 11 6 0.000031860 0.000239370 -0.000191495 12 1 0.000049587 -0.000070913 -0.000029338 13 1 0.000022487 -0.000061931 -0.000301195 14 1 -0.000094172 0.000128162 0.000093372 15 6 0.000221982 -0.000457324 0.000482588 16 6 -0.000020203 0.000443494 0.000212217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482588 RMS 0.000196567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000483937 RMS 0.000150661 Search for a saddle point. Step number 9 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 Eigenvalues --- -0.06048 0.01097 0.02221 0.02251 0.02263 Eigenvalues --- 0.02287 0.02402 0.02546 0.02798 0.02839 Eigenvalues --- 0.02875 0.03460 0.04071 0.07456 0.08870 Eigenvalues --- 0.12445 0.14050 0.14891 0.15451 0.15555 Eigenvalues --- 0.15591 0.16009 0.16053 0.16362 0.16603 Eigenvalues --- 0.18108 0.21832 0.27987 0.33042 0.33664 Eigenvalues --- 0.34456 0.35112 0.36500 0.36540 0.36704 Eigenvalues --- 0.38251 0.39171 0.43825 0.44698 0.48576 Eigenvalues --- 0.49916 0.506511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R4 R7 R5 R11 1 0.40350 -0.39798 -0.23564 -0.23497 0.23066 R21 D7 D2 D5 D13 1 0.21935 -0.18609 -0.17727 -0.17408 -0.16366 RFO step: Lambda0=1.619362839D-06 Lambda=-7.04980611D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173626 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03243 0.00048 0.00000 0.00089 0.00089 2.03332 R2 2.03003 0.00011 0.00000 0.00001 0.00001 2.03004 R3 2.62596 0.00026 0.00000 -0.00047 -0.00047 2.62549 R4 3.81336 -0.00011 0.00000 0.00461 0.00462 3.81798 R5 4.63612 0.00025 0.00000 0.00719 0.00718 4.64330 R6 4.52104 -0.00012 0.00000 -0.00086 -0.00086 4.52018 R7 4.63945 -0.00018 0.00000 0.00395 0.00395 4.64340 R8 4.52077 -0.00008 0.00000 0.00045 0.00045 4.52122 R9 2.03295 0.00008 0.00000 0.00013 0.00013 2.03308 R10 2.62522 -0.00029 0.00000 0.00007 0.00007 2.62529 R11 4.63874 0.00036 0.00000 0.00437 0.00437 4.64311 R12 2.03349 -0.00027 0.00000 -0.00015 -0.00015 2.03334 R13 4.52013 0.00003 0.00000 0.00115 0.00115 4.52129 R14 2.03003 -0.00002 0.00000 -0.00005 -0.00005 2.02998 R15 2.03359 -0.00023 0.00000 -0.00022 -0.00022 2.03337 R16 2.03017 0.00005 0.00000 -0.00007 -0.00007 2.03009 R17 2.62616 -0.00002 0.00000 -0.00078 -0.00078 2.62538 R18 2.03296 0.00007 0.00000 0.00012 0.00012 2.03308 R19 2.62513 -0.00018 0.00000 0.00011 0.00011 2.62524 R20 2.03254 0.00035 0.00000 0.00073 0.00073 2.03327 R21 4.64080 -0.00008 0.00000 0.00266 0.00266 4.64347 R22 2.02975 0.00019 0.00000 0.00030 0.00030 2.03005 R23 4.52205 -0.00012 0.00000 -0.00195 -0.00195 4.52010 R24 3.81768 0.00009 0.00000 0.00046 0.00046 3.81814 A1 1.98594 0.00001 0.00000 0.00058 0.00057 1.98651 A2 2.07661 -0.00013 0.00000 0.00045 0.00045 2.07706 A3 2.07383 0.00008 0.00000 0.00099 0.00099 2.07481 A4 2.06184 0.00010 0.00000 0.00093 0.00093 2.06277 A5 2.10349 -0.00014 0.00000 -0.00018 -0.00018 2.10331 A6 2.06235 0.00007 0.00000 0.00050 0.00049 2.06285 A7 1.98652 -0.00005 0.00000 0.00004 0.00004 1.98656 A8 2.07621 0.00010 0.00000 0.00071 0.00071 2.07692 A9 2.07432 -0.00002 0.00000 0.00035 0.00035 2.07468 A10 2.06216 0.00010 0.00000 0.00062 0.00061 2.06277 A11 2.10356 -0.00019 0.00000 -0.00046 -0.00046 2.10310 A12 2.06211 0.00010 0.00000 0.00070 0.00070 2.06281 A13 2.07752 -0.00011 0.00000 -0.00044 -0.00044 2.07707 A14 2.07481 0.00003 0.00000 -0.00002 -0.00002 2.07478 A15 1.98654 0.00004 0.00000 -0.00002 -0.00002 1.98652 A16 2.07718 0.00009 0.00000 -0.00019 -0.00019 2.07699 A17 2.07489 0.00005 0.00000 0.00003 0.00003 2.07492 A18 1.98690 -0.00005 0.00000 -0.00035 -0.00035 1.98655 D1 -0.31763 -0.00008 0.00000 0.00217 0.00217 -0.31546 D2 -3.10118 -0.00020 0.00000 -0.00181 -0.00181 -3.10299 D3 -2.86935 -0.00001 0.00000 -0.00169 -0.00169 -2.87103 D4 0.63029 -0.00012 0.00000 -0.00566 -0.00566 0.62463 D5 3.09870 -0.00003 0.00000 0.00426 0.00426 3.10296 D6 -0.62772 0.00013 0.00000 0.00319 0.00319 -0.62453 D7 0.31525 -0.00016 0.00000 0.00019 0.00019 0.31545 D8 2.87202 0.00001 0.00000 -0.00087 -0.00087 2.87115 D9 -0.31702 0.00007 0.00000 0.00136 0.00136 -0.31566 D10 -3.10095 -0.00002 0.00000 -0.00146 -0.00146 -3.10241 D11 -2.87017 0.00004 0.00000 -0.00067 -0.00067 -2.87084 D12 0.62909 -0.00004 0.00000 -0.00349 -0.00349 0.62560 D13 3.09943 0.00014 0.00000 0.00285 0.00285 3.10228 D14 -0.62730 0.00007 0.00000 0.00195 0.00195 -0.62535 D15 0.31549 0.00006 0.00000 0.00005 0.00005 0.31554 D16 2.87194 -0.00002 0.00000 -0.00086 -0.00086 2.87109 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.004748 0.001800 NO RMS Displacement 0.001736 0.001200 NO Predicted change in Energy=-2.715449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000173 -0.000101 0.000226 2 1 0 0.000187 0.000217 1.076213 3 1 0 0.982923 0.000306 -0.433616 4 6 0 -1.031044 0.642355 -0.673666 5 1 0 -1.934832 0.859103 -0.131759 6 1 0 -1.915439 1.096991 -2.557396 7 1 0 -0.168904 0.659653 -2.618421 8 6 0 -0.410856 -1.943277 -0.370029 9 1 0 0.417701 -2.418246 0.125652 10 1 0 -1.328715 -1.980182 0.186973 11 6 0 -0.467211 -1.964289 -1.758019 12 1 0 0.436290 -2.181819 -2.300087 13 1 0 -1.498236 -1.321417 -3.507588 14 1 0 -2.480575 -1.320586 -1.997519 15 6 0 -1.497938 -1.321035 -2.431629 16 6 0 -1.086807 0.622260 -2.061642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 H 1.074252 1.801487 0.000000 4 C 1.389349 2.130224 2.127420 0.000000 5 H 2.121297 2.437454 3.056460 1.075861 0.000000 6 H 3.378552 4.251547 3.756816 2.130091 2.437352 7 H 2.705768 3.756830 2.556329 2.127360 3.056432 8 C 2.020388 2.457182 2.392526 2.676252 3.198845 9 H 2.457129 2.631891 2.545909 3.479231 4.042486 10 H 2.391974 2.545331 3.106628 2.776150 2.920703 11 C 2.677294 3.480031 2.777871 2.878945 3.573538 12 H 3.200239 4.043620 2.923045 3.574111 4.423920 13 H 4.036814 5.000322 4.165622 3.479337 4.042463 14 H 3.448010 4.164917 4.023229 2.776124 2.920606 15 C 3.146923 4.036712 3.448576 2.676439 3.198950 16 C 2.412501 3.378554 2.705749 1.389242 2.121248 6 7 8 9 10 6 H 0.000000 7 H 1.801492 0.000000 8 C 4.036282 3.448051 0.000000 9 H 4.999918 4.165034 1.076012 0.000000 10 H 4.164709 4.022951 1.074280 1.801563 0.000000 11 C 3.479627 2.777472 1.389293 2.130109 2.127307 12 H 4.043196 2.922594 2.121246 2.437304 3.056365 13 H 2.631658 2.546052 3.378370 4.251386 3.756659 14 H 2.545097 3.106556 2.705587 3.756689 2.556140 15 C 2.457026 2.392562 2.412287 3.378347 2.705584 16 C 1.075999 1.074220 3.146497 4.036394 3.447825 11 12 13 14 15 11 C 0.000000 12 H 1.075858 0.000000 13 H 2.130091 2.437363 0.000000 14 H 2.127287 3.056365 1.801471 0.000000 15 C 1.389217 2.121200 1.075959 1.074256 0.000000 16 C 2.676998 3.199927 2.457216 2.391934 2.020473 16 16 C 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 -0.979542 1.204479 -0.256781 2 1 0 -1.305058 2.123335 0.198731 3 1 0 -0.825885 1.276749 -1.317527 4 6 0 -1.412136 -0.002725 0.277832 5 1 0 -1.803551 -0.003545 1.279965 6 1 0 -1.296656 -2.128203 0.198500 7 1 0 -0.820721 -1.279575 -1.317644 8 6 0 0.974519 1.207957 0.256637 9 1 0 1.296644 2.128109 -0.198729 10 1 0 0.819931 1.279598 1.317319 11 6 0 1.412741 0.002624 -0.277469 12 1 0 1.804944 0.003380 -1.279291 13 1 0 1.304875 -2.123269 -0.198536 14 1 0 0.824762 -1.276538 1.317326 15 6 0 0.979314 -1.204325 0.256701 16 6 0 -0.974777 -1.208017 -0.256939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905613 4.0338481 2.4716670 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7594709155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619322338 A.U. after 14 cycles Convg = 0.5191D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076945 -0.000033081 -0.000089572 2 1 -0.000007169 -0.000007312 0.000001013 3 1 -0.000012327 -0.000003246 -0.000009579 4 6 0.000087917 0.000078303 0.000027260 5 1 0.000005227 -0.000003284 -0.000007621 6 1 0.000005568 -0.000004148 -0.000002389 7 1 0.000016062 -0.000014259 0.000002379 8 6 -0.000005410 -0.000031735 0.000065568 9 1 -0.000020677 -0.000001414 0.000008148 10 1 0.000030619 -0.000015398 -0.000008101 11 6 0.000069467 0.000073471 0.000003402 12 1 -0.000005016 -0.000002092 -0.000000014 13 1 -0.000005260 0.000000109 -0.000025837 14 1 0.000009667 -0.000013262 -0.000012055 15 6 -0.000056149 -0.000025453 -0.000002045 16 6 -0.000035576 0.000002799 0.000049441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089572 RMS 0.000034335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078801 RMS 0.000032455 Search for a saddle point. Step number 10 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 Eigenvalues --- -0.06107 0.01110 0.02208 0.02250 0.02255 Eigenvalues --- 0.02316 0.02393 0.02777 0.02821 0.02837 Eigenvalues --- 0.03421 0.03874 0.05681 0.07438 0.08716 Eigenvalues --- 0.12369 0.14373 0.14910 0.15450 0.15560 Eigenvalues --- 0.15593 0.16056 0.16340 0.16470 0.16607 Eigenvalues --- 0.19712 0.22140 0.28094 0.33058 0.33681 Eigenvalues --- 0.34446 0.35173 0.36500 0.36561 0.37280 Eigenvalues --- 0.38265 0.39177 0.44040 0.46012 0.48652 Eigenvalues --- 0.50294 0.508231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R24 R21 R5 R7 1 0.40082 -0.40017 -0.23213 0.23212 0.23005 R11 D2 D7 D15 D1 1 -0.22763 0.19034 0.18331 0.16930 0.16607 RFO step: Lambda0=3.671028179D-09 Lambda=-2.91134279D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041643 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00003 0.00000 0.00002 0.00002 2.03334 R2 2.03004 0.00002 0.00000 -0.00001 -0.00001 2.03003 R3 2.62549 -0.00008 0.00000 -0.00014 -0.00014 2.62535 R4 3.81798 0.00000 0.00000 0.00000 0.00000 3.81798 R5 4.64330 0.00003 0.00000 0.00005 0.00005 4.64335 R6 4.52018 0.00005 0.00000 0.00050 0.00050 4.52067 R7 4.64340 -0.00004 0.00000 -0.00015 -0.00015 4.64325 R8 4.52122 -0.00005 0.00000 -0.00055 -0.00055 4.52067 R9 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R10 2.62529 -0.00005 0.00000 0.00002 0.00002 2.62530 R11 4.64311 0.00002 0.00000 0.00014 0.00014 4.64325 R12 2.03334 -0.00002 0.00000 -0.00002 -0.00002 2.03332 R13 4.52129 -0.00005 0.00000 -0.00061 -0.00061 4.52068 R14 2.02998 0.00004 0.00000 0.00004 0.00004 2.03002 R15 2.03337 -0.00003 0.00000 -0.00003 -0.00003 2.03333 R16 2.03009 -0.00006 0.00000 -0.00009 -0.00009 2.03000 R17 2.62538 0.00003 0.00000 0.00000 0.00000 2.62539 R18 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03306 R19 2.62524 0.00005 0.00000 0.00010 0.00010 2.62534 R20 2.03327 0.00003 0.00000 0.00006 0.00006 2.03333 R21 4.64347 0.00000 0.00000 -0.00019 -0.00019 4.64328 R22 2.03005 -0.00004 0.00000 -0.00005 -0.00005 2.03000 R23 4.52010 0.00005 0.00000 0.00049 0.00049 4.52059 R24 3.81814 0.00001 0.00000 -0.00014 -0.00014 3.81800 A1 1.98651 0.00002 0.00000 0.00001 0.00001 1.98652 A2 2.07706 -0.00002 0.00000 0.00001 0.00001 2.07708 A3 2.07481 -0.00003 0.00000 -0.00010 -0.00010 2.07471 A4 2.06277 0.00002 0.00000 0.00007 0.00007 2.06284 A5 2.10331 -0.00006 0.00000 -0.00020 -0.00020 2.10311 A6 2.06285 0.00002 0.00000 0.00000 0.00000 2.06284 A7 1.98656 -0.00002 0.00000 -0.00008 -0.00008 1.98649 A8 2.07692 0.00003 0.00000 0.00013 0.00013 2.07705 A9 2.07468 0.00002 0.00000 0.00007 0.00007 2.07474 A10 2.06277 -0.00001 0.00000 0.00003 0.00003 2.06280 A11 2.10310 0.00003 0.00000 0.00008 0.00008 2.10318 A12 2.06281 -0.00001 0.00000 0.00002 0.00002 2.06282 A13 2.07707 0.00000 0.00000 0.00001 0.00001 2.07708 A14 2.07478 0.00002 0.00000 -0.00001 -0.00001 2.07478 A15 1.98652 -0.00001 0.00000 -0.00002 -0.00002 1.98650 A16 2.07699 0.00003 0.00000 0.00008 0.00008 2.07707 A17 2.07492 -0.00004 0.00000 -0.00018 -0.00018 2.07473 A18 1.98655 0.00001 0.00000 -0.00005 -0.00005 1.98650 D1 -0.31546 -0.00004 0.00000 -0.00014 -0.00014 -0.31560 D2 -3.10299 -0.00001 0.00000 0.00029 0.00029 -3.10270 D3 -2.87103 0.00002 0.00000 0.00001 0.00001 -2.87103 D4 0.62463 0.00005 0.00000 0.00044 0.00044 0.62506 D5 3.10296 -0.00003 0.00000 -0.00024 -0.00024 3.10272 D6 -0.62453 -0.00004 0.00000 -0.00054 -0.00054 -0.62507 D7 0.31545 0.00000 0.00000 0.00017 0.00017 0.31562 D8 2.87115 -0.00001 0.00000 -0.00012 -0.00012 2.87102 D9 -0.31566 0.00003 0.00000 0.00006 0.00006 -0.31560 D10 -3.10241 0.00000 0.00000 -0.00032 -0.00032 -3.10273 D11 -2.87084 -0.00002 0.00000 -0.00013 -0.00013 -2.87097 D12 0.62560 -0.00004 0.00000 -0.00051 -0.00051 0.62509 D13 3.10228 0.00002 0.00000 0.00037 0.00037 3.10265 D14 -0.62535 0.00004 0.00000 0.00033 0.00033 -0.62502 D15 0.31554 -0.00001 0.00000 -0.00001 -0.00001 0.31552 D16 2.87109 0.00001 0.00000 -0.00005 -0.00005 2.87104 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001392 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-1.437327D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,8) 2.0204 -DE/DX = 0.0 ! ! R5 R(1,9) 2.4571 -DE/DX = 0.0 ! ! R6 R(1,10) 2.392 -DE/DX = 0.0001 ! ! R7 R(2,8) 2.4572 -DE/DX = 0.0 ! ! R8 R(3,8) 2.3925 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R10 R(4,16) 1.3892 -DE/DX = 0.0 ! ! R11 R(6,15) 2.457 -DE/DX = 0.0 ! ! R12 R(6,16) 1.076 -DE/DX = 0.0 ! ! R13 R(7,15) 2.3926 -DE/DX = -0.0001 ! ! R14 R(7,16) 1.0742 -DE/DX = 0.0 ! ! R15 R(8,9) 1.076 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0743 -DE/DX = -0.0001 ! ! R17 R(8,11) 1.3893 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0759 -DE/DX = 0.0 ! ! R19 R(11,15) 1.3892 -DE/DX = 0.0001 ! ! R20 R(13,15) 1.076 -DE/DX = 0.0 ! ! R21 R(13,16) 2.4572 -DE/DX = 0.0 ! ! R22 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R23 R(14,16) 2.3919 -DE/DX = 0.0 ! ! R24 R(15,16) 2.0205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8187 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0069 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8781 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1879 -DE/DX = 0.0 ! ! A5 A(1,4,16) 120.511 -DE/DX = -0.0001 ! ! A6 A(5,4,16) 118.1923 -DE/DX = 0.0 ! ! A7 A(9,8,10) 113.8217 -DE/DX = 0.0 ! ! A8 A(9,8,11) 118.9988 -DE/DX = 0.0 ! ! A9 A(10,8,11) 118.8701 -DE/DX = 0.0 ! ! A10 A(8,11,12) 118.1881 -DE/DX = 0.0 ! ! A11 A(8,11,15) 120.499 -DE/DX = 0.0 ! ! A12 A(12,11,15) 118.1901 -DE/DX = 0.0 ! ! A13 A(11,15,13) 119.0076 -DE/DX = 0.0 ! ! A14 A(11,15,14) 118.8763 -DE/DX = 0.0 ! ! A15 A(13,15,14) 113.8191 -DE/DX = 0.0 ! ! A16 A(4,16,6) 119.0025 -DE/DX = 0.0 ! ! A17 A(4,16,7) 118.8839 -DE/DX = 0.0 ! ! A18 A(6,16,7) 113.8209 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -18.0748 -DE/DX = 0.0 ! ! D2 D(2,1,4,16) -177.7883 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -164.4981 -DE/DX = 0.0 ! ! D4 D(3,1,4,16) 35.7884 -DE/DX = 0.0 ! ! D5 D(1,4,16,6) 177.7863 -DE/DX = 0.0 ! ! D6 D(1,4,16,7) -35.7828 -DE/DX = 0.0 ! ! D7 D(5,4,16,6) 18.0737 -DE/DX = 0.0 ! ! D8 D(5,4,16,7) 164.5046 -DE/DX = 0.0 ! ! D9 D(9,8,11,12) -18.0861 -DE/DX = 0.0 ! ! D10 D(9,8,11,15) -177.7551 -DE/DX = 0.0 ! ! D11 D(10,8,11,12) -164.4868 -DE/DX = 0.0 ! ! D12 D(10,8,11,15) 35.8442 -DE/DX = 0.0 ! ! D13 D(8,11,15,13) 177.7475 -DE/DX = 0.0 ! ! D14 D(8,11,15,14) -35.8302 -DE/DX = 0.0 ! ! D15 D(12,11,15,13) 18.0789 -DE/DX = 0.0 ! ! D16 D(12,11,15,14) 164.5012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000173 -0.000101 0.000226 2 1 0 0.000187 0.000217 1.076213 3 1 0 0.982923 0.000306 -0.433616 4 6 0 -1.031044 0.642355 -0.673666 5 1 0 -1.934832 0.859103 -0.131759 6 1 0 -1.915439 1.096991 -2.557396 7 1 0 -0.168904 0.659653 -2.618421 8 6 0 -0.410856 -1.943277 -0.370029 9 1 0 0.417701 -2.418246 0.125652 10 1 0 -1.328715 -1.980182 0.186973 11 6 0 -0.467211 -1.964289 -1.758019 12 1 0 0.436290 -2.181819 -2.300087 13 1 0 -1.498236 -1.321417 -3.507588 14 1 0 -2.480575 -1.320586 -1.997519 15 6 0 -1.497938 -1.321035 -2.431629 16 6 0 -1.086807 0.622260 -2.061642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 H 1.074252 1.801487 0.000000 4 C 1.389349 2.130224 2.127420 0.000000 5 H 2.121297 2.437454 3.056460 1.075861 0.000000 6 H 3.378552 4.251547 3.756816 2.130091 2.437352 7 H 2.705768 3.756830 2.556329 2.127360 3.056432 8 C 2.020388 2.457182 2.392526 2.676252 3.198845 9 H 2.457129 2.631891 2.545909 3.479231 4.042486 10 H 2.391974 2.545331 3.106628 2.776150 2.920703 11 C 2.677294 3.480031 2.777871 2.878945 3.573538 12 H 3.200239 4.043620 2.923045 3.574111 4.423920 13 H 4.036814 5.000322 4.165622 3.479337 4.042463 14 H 3.448010 4.164917 4.023229 2.776124 2.920606 15 C 3.146923 4.036712 3.448576 2.676439 3.198950 16 C 2.412501 3.378554 2.705749 1.389242 2.121248 6 7 8 9 10 6 H 0.000000 7 H 1.801492 0.000000 8 C 4.036282 3.448051 0.000000 9 H 4.999918 4.165034 1.076012 0.000000 10 H 4.164709 4.022951 1.074280 1.801563 0.000000 11 C 3.479627 2.777472 1.389293 2.130109 2.127307 12 H 4.043196 2.922594 2.121246 2.437304 3.056365 13 H 2.631658 2.546052 3.378370 4.251386 3.756659 14 H 2.545097 3.106556 2.705587 3.756689 2.556140 15 C 2.457026 2.392562 2.412287 3.378347 2.705584 16 C 1.075999 1.074220 3.146497 4.036394 3.447825 11 12 13 14 15 11 C 0.000000 12 H 1.075858 0.000000 13 H 2.130091 2.437363 0.000000 14 H 2.127287 3.056365 1.801471 0.000000 15 C 1.389217 2.121200 1.075959 1.074256 0.000000 16 C 2.676998 3.199927 2.457216 2.391934 2.020473 16 16 C 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 -0.979542 1.204479 -0.256781 2 1 0 -1.305058 2.123335 0.198731 3 1 0 -0.825885 1.276749 -1.317527 4 6 0 -1.412136 -0.002725 0.277832 5 1 0 -1.803551 -0.003545 1.279965 6 1 0 -1.296656 -2.128203 0.198500 7 1 0 -0.820721 -1.279575 -1.317644 8 6 0 0.974519 1.207957 0.256637 9 1 0 1.296644 2.128109 -0.198729 10 1 0 0.819931 1.279598 1.317319 11 6 0 1.412741 0.002624 -0.277469 12 1 0 1.804944 0.003380 -1.279291 13 1 0 1.304875 -2.123269 -0.198536 14 1 0 0.824762 -1.276538 1.317326 15 6 0 0.979314 -1.204325 0.256701 16 6 0 -0.974777 -1.208017 -0.256939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905613 4.0338481 2.4716670 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15039 Alpha occ. eigenvalues -- -11.15030 -1.10054 -1.03224 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20677 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34110 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57356 0.88001 0.88842 0.89372 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98264 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12133 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28951 1.29576 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41954 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48850 1.61267 1.62741 1.67687 Alpha virt. eigenvalues -- 1.77722 1.95841 2.00063 2.28242 2.30809 Alpha virt. eigenvalues -- 2.75407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373088 0.387637 0.397068 0.438388 -0.042372 0.003384 2 H 0.387637 0.471757 -0.024075 -0.044483 -0.002376 -0.000062 3 H 0.397068 -0.024075 0.474340 -0.049712 0.002273 -0.000042 4 C 0.438388 -0.044483 -0.049712 5.303832 0.407684 -0.044499 5 H -0.042372 -0.002376 0.002273 0.407684 0.468701 -0.002378 6 H 0.003384 -0.000062 -0.000042 -0.044499 -0.002378 0.471764 7 H 0.000552 -0.000042 0.001852 -0.049711 0.002273 -0.024073 8 C 0.093396 -0.010552 -0.020975 -0.055878 0.000218 0.000187 9 H -0.010552 -0.000292 -0.000563 0.001085 -0.000016 0.000000 10 H -0.021037 -0.000563 0.000959 -0.006407 0.000399 -0.000011 11 C -0.055743 0.001082 -0.006364 -0.052676 0.000011 0.001083 12 H 0.000218 -0.000016 0.000396 0.000009 0.000004 -0.000016 13 H 0.000187 0.000000 -0.000011 0.001084 -0.000016 -0.000292 14 H 0.000460 -0.000011 -0.000005 -0.006407 0.000399 -0.000564 15 C -0.018438 0.000187 0.000460 -0.055844 0.000217 -0.010552 16 C -0.112808 0.003383 0.000555 0.438500 -0.042373 0.387642 7 8 9 10 11 12 1 C 0.000552 0.093396 -0.010552 -0.021037 -0.055743 0.000218 2 H -0.000042 -0.010552 -0.000292 -0.000563 0.001082 -0.000016 3 H 0.001852 -0.020975 -0.000563 0.000959 -0.006364 0.000396 4 C -0.049711 -0.055878 0.001085 -0.006407 -0.052676 0.000009 5 H 0.002273 0.000218 -0.000016 0.000399 0.000011 0.000004 6 H -0.024073 0.000187 0.000000 -0.000011 0.001083 -0.000016 7 H 0.474311 0.000461 -0.000011 -0.000005 -0.006372 0.000397 8 C 0.000461 5.373146 0.387642 0.397083 0.438412 -0.042384 9 H -0.000011 0.387642 0.471779 -0.024072 -0.044486 -0.002380 10 H -0.000005 0.397083 -0.024072 0.474460 -0.049735 0.002275 11 C -0.006372 0.438412 -0.044486 -0.049735 5.303689 0.407702 12 H 0.000397 -0.042384 -0.002380 0.002275 0.407702 0.468772 13 H -0.000562 0.003387 -0.000062 -0.000042 -0.044482 -0.002380 14 H 0.000959 0.000556 -0.000042 0.001856 -0.049729 0.002275 15 C -0.020969 -0.112865 0.003388 0.000557 0.438496 -0.042389 16 C 0.397087 -0.018457 0.000187 0.000461 -0.055788 0.000216 13 14 15 16 1 C 0.000187 0.000460 -0.018438 -0.112808 2 H 0.000000 -0.000011 0.000187 0.003383 3 H -0.000011 -0.000005 0.000460 0.000555 4 C 0.001084 -0.006407 -0.055844 0.438500 5 H -0.000016 0.000399 0.000217 -0.042373 6 H -0.000292 -0.000564 -0.010552 0.387642 7 H -0.000562 0.000959 -0.020969 0.397087 8 C 0.003387 0.000556 -0.112865 -0.018457 9 H -0.000062 -0.000042 0.003388 0.000187 10 H -0.000042 0.001856 0.000557 0.000461 11 C -0.044482 -0.049729 0.438496 -0.055788 12 H -0.002380 0.002275 -0.042389 0.000216 13 H 0.471742 -0.024078 0.387647 -0.010539 14 H -0.024078 0.474434 0.397090 -0.021035 15 C 0.387647 0.397090 5.373154 0.093233 16 C -0.010539 -0.021035 0.093233 5.373183 Mulliken atomic charges: 1 1 C -0.433428 2 H 0.218425 3 H 0.223844 4 C -0.224965 5 H 0.207355 6 H 0.218429 7 H 0.223853 8 C -0.433376 9 H 0.218397 10 H 0.223821 11 C -0.225099 12 H 0.207303 13 H 0.218418 14 H 0.223841 15 C -0.433371 16 C -0.433447 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008841 4 C -0.017610 8 C 0.008842 11 C -0.017796 15 C 0.008889 16 C 0.008835 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0021 Y= -0.0003 Z= 0.0000 Tot= 0.0021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3753 YY= -35.6420 ZZ= -36.8763 XY= -0.0179 XZ= -2.0256 YZ= -0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3225 ZZ= 2.0882 XY= -0.0179 XZ= -2.0256 YZ= -0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0020 YYY= -0.0028 ZZZ= -0.0007 XYY= -0.0038 XXY= 0.0010 XXZ= -0.0071 XZZ= -0.0061 YZZ= -0.0003 YYZ= -0.0020 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6340 YYYY= -308.2335 ZZZZ= -86.4969 XXXY= -0.1219 XXXZ= -13.2368 YYYX= -0.0412 YYYZ= -0.0248 ZZZX= -2.6543 ZZZY= -0.0058 XXYY= -111.4810 XXZZ= -73.4617 YYZZ= -68.8249 XXYZ= -0.0102 YYXZ= -4.0263 ZZXY= -0.0040 N-N= 2.317594709155D+02 E-N=-1.001859684706D+03 KE= 2.312266119570D+02 B after Tr= -1.415320 -1.248408 -2.297476 Rot= 0.544726 -0.463620 0.270856 0.644179 Ang= 113.99 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 H,4,B5,1,A4,3,D3,0 H,4,B6,1,A5,3,D4,0 C,1,B7,4,A6,5,D5,0 H,8,B8,1,A7,4,D6,0 H,8,B9,1,A8,4,D7,0 C,8,B10,1,A9,4,D8,0 H,11,B11,8,A10,1,D9,0 H,11,B12,8,A11,1,D10,0 H,11,B13,8,A12,1,D11,0 C,11,B14,8,A13,1,D12,0 C,4,B15,1,A14,8,D13,0 Variables: B1=1.07598675 B2=1.07425194 B3=1.38934882 B4=1.07586094 B5=2.13009076 B6=2.12735979 B7=2.02038756 B8=1.07601217 B9=1.07427988 B10=1.38929272 B11=1.07585765 B12=2.13009124 B13=2.12728666 B14=1.38921746 B15=1.38924157 A1=113.81865536 A2=118.87807071 A3=118.18793379 A4=146.699908 A5=98.41657203 A6=101.82102913 A7=100.57197442 A8=96.42147698 A9=101.88135269 A10=118.18811292 A11=146.68441815 A12=98.41220924 A13=120.49896196 A14=120.51099577 D1=148.08169319 D2=-164.49812533 D3=37.56953806 D4=20.63885545 D5=91.22230188 D6=177.86758682 D7=-66.38105907 D8=54.96397984 D9=91.24212447 D10=-66.61535703 D11=-83.59621545 D12=-68.4268727 D13=-68.49119103 1\1\GINC-CX1-14-33-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\19-Dec-2009\0\\# opt=(ts,modredundant,noeigen) hf/3-21g geom=connectivity\\chair optimi sation RCE2\\0,1\C,0.000173197,-0.0001014643,0.0002264821\H,0.00018712 79,0.0002171573,1.0762131831\H,0.9829234332,0.0003062917,-0.4336157059 \C,-1.0310438903,0.6423552539,-0.6736658186\H,-1.9348324297,0.85910286 47,-0.1317585239\H,-1.9154390081,1.0969913262,-2.5573956182\H,-0.16890 35063,0.6596533768,-2.6184214384\C,-0.4108563257,-1.9432771706,-0.3700 285839\H,0.4177010964,-2.4182459505,0.1256522167\H,-1.328714912,-1.980 1823618,0.186973114\C,-0.4672105322,-1.96428862,-1.7580188548\H,0.4362 898248,-2.18181852,-2.3000866779\H,-1.4982356569,-1.3214168407,-3.5075 878699\H,-2.4805746571,-1.3205859706,-1.9975189974\C,-1.4979382889,-1. 3210349506,-2.4316286444\C,-1.0868068429,0.6222596185,-2.061642327\\Ve rsion=EM64L-G09RevA.02\State=1-A\HF=-231.6193223\RMSD=5.191e-09\RMSF=3 .434e-05\Dipole=-0.0000599,0.0008104,0.000146\Quadrupole=1.8008879,-3. 9034285,2.1025407,-1.253447,-0.0251697,-1.2623074\PG=C01 [X(C6H10)]\\@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 2 minutes 3.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 19 21:31:46 2009.