Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41835/Gau-21843.inp -scrdir=/home/scan-user-1/run/41835/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 21844. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 20-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5355264.cx1/rwf --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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; ------------------------- PL1208_Ts_Anlalysis_B3LYP ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 3 B4 2 A3 1 D2 0 C 5 B5 3 A4 2 D3 0 H 2 B6 1 A5 6 D4 0 H 3 B7 2 A6 1 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 9 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 5 B13 3 A12 2 D11 0 H 6 B14 5 A13 3 D12 0 H 6 B15 5 A14 3 D13 0 Variables: B1 1.33985 B2 1.47145 B3 1.33985 B4 2.52498 B5 1.3552 B6 1.08965 B7 1.08965 B8 1.08722 B9 1.08584 B10 1.08584 B11 1.08722 B12 3.11061 B13 1.07 B14 1.07 B15 1.07 A1 127.2785 A2 127.2785 A3 90.21112 A4 91.30834 A5 117.87267 A6 114.84882 A7 122.51333 A8 121.1755 A9 121.1755 A10 122.51333 A11 99.3599 A12 65.14176 A13 120.22695 A14 119.88653 D1 0. D2 47.70425 D3 3.30589 D4 119.71013 D5 180. D6 0. D7 180. D8 180. D9 0. D10 31.68163 D11 126.28919 D12 -118.25153 D13 61.74847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3398 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.0872 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0858 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4715 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3398 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(4,5) 2.129 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0858 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0872 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.0877 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3552 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.9545 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.07 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.07 calculate D2E/DX2 analytically ! ! R16 R(6,9) 2.0702 calculate D2E/DX2 analytically ! ! R17 R(6,15) 1.07 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 122.5133 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 121.1755 calculate D2E/DX2 analytically ! ! A3 A(9,1,10) 116.3112 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 127.2785 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 117.8727 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 114.8488 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 127.2785 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 114.8488 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 117.8727 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 90.4801 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.1755 calculate D2E/DX2 analytically ! ! A12 A(3,4,12) 122.5133 calculate D2E/DX2 analytically ! ! A13 A(3,4,14) 80.6913 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 113.9721 calculate D2E/DX2 analytically ! ! A15 A(11,4,12) 116.3112 calculate D2E/DX2 analytically ! ! A16 A(11,4,14) 95.5359 calculate D2E/DX2 analytically ! ! A17 A(12,4,14) 94.2661 calculate D2E/DX2 analytically ! ! A18 A(4,5,6) 114.8293 calculate D2E/DX2 analytically ! ! A19 A(4,5,13) 82.4775 calculate D2E/DX2 analytically ! ! A20 A(6,5,12) 106.1756 calculate D2E/DX2 analytically ! ! A21 A(6,5,13) 119.8865 calculate D2E/DX2 analytically ! ! A22 A(6,5,14) 120.2269 calculate D2E/DX2 analytically ! ! A23 A(12,5,13) 60.0883 calculate D2E/DX2 analytically ! ! A24 A(12,5,14) 102.6134 calculate D2E/DX2 analytically ! ! A25 A(13,5,14) 119.8865 calculate D2E/DX2 analytically ! ! A26 A(5,6,9) 102.2424 calculate D2E/DX2 analytically ! ! A27 A(5,6,15) 120.2269 calculate D2E/DX2 analytically ! ! A28 A(5,6,16) 119.8865 calculate D2E/DX2 analytically ! ! A29 A(9,6,15) 61.1342 calculate D2E/DX2 analytically ! ! A30 A(9,6,16) 105.7621 calculate D2E/DX2 analytically ! ! A31 A(15,6,16) 119.8865 calculate D2E/DX2 analytically ! ! A32 A(1,9,6) 84.4556 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) 180.0 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,6) -70.8804 calculate D2E/DX2 analytically ! ! D6 D(10,1,9,6) 109.1196 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 61.3174 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 89.1357 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,5) -118.6826 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,12) 180.0 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,14) -90.8643 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -46.2365 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,13) -165.7549 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) -171.0058 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,13) 69.4758 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,9) -32.1552 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,15) -95.7125 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,16) 84.2875 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,9) -0.8383 calculate D2E/DX2 analytically ! ! D27 D(12,5,6,15) -64.3956 calculate D2E/DX2 analytically ! ! D28 D(12,5,6,16) 115.6044 calculate D2E/DX2 analytically ! ! D29 D(13,5,6,9) 63.5573 calculate D2E/DX2 analytically ! ! D30 D(13,5,6,15) 0.0 calculate D2E/DX2 analytically ! ! D31 D(13,5,6,16) 180.0 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,9) -116.4427 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,15) 180.0 calculate D2E/DX2 analytically ! ! D34 D(14,5,6,16) 0.0 calculate D2E/DX2 analytically ! ! D35 D(5,6,9,1) 113.5412 calculate D2E/DX2 analytically ! ! D36 D(15,6,9,1) -128.5144 calculate D2E/DX2 analytically ! ! D37 D(16,6,9,1) -12.69 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 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 6 0 0.000000 0.000000 1.339846 3 6 0 1.170835 0.000000 2.231089 4 6 0 2.462307 0.000000 1.874316 5 6 0 2.207422 1.867667 0.884675 6 6 0 1.110902 1.946820 0.092245 7 1 0 -0.963242 0.000000 1.849268 8 1 0 0.936296 0.000000 3.295203 9 1 0 0.916814 0.000000 -0.584375 10 1 0 -0.929030 0.000000 -0.562098 11 1 0 3.251492 0.000000 2.620129 12 1 0 2.781455 0.000000 0.834995 13 1 0 3.155334 1.611941 0.459272 14 1 0 2.128523 2.060021 1.934282 15 1 0 1.189802 1.754465 -0.957362 16 1 0 0.162991 2.202546 0.517647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339846 0.000000 3 C 2.519645 1.471451 0.000000 4 C 3.094513 2.519645 1.339846 0.000000 5 C 3.023829 2.927127 2.524980 2.128975 0.000000 6 C 2.243372 2.565291 2.892811 2.965161 1.355200 7 H 2.085097 1.089654 2.167965 3.425640 3.804173 8 H 3.425640 2.167965 1.089654 2.085097 3.303723 9 H 1.087218 2.131473 2.826900 2.904084 2.704063 10 H 1.085841 2.116716 3.494470 4.175796 3.926661 11 H 4.175796 3.494470 2.116716 1.085841 2.755007 12 H 2.904084 2.826900 2.131473 1.087218 1.954523 13 H 3.572872 3.651013 3.110615 2.254104 1.070000 14 H 3.537760 3.021200 2.291058 2.087749 1.070000 15 H 2.326009 3.125851 3.639331 3.565925 2.107479 16 H 2.268421 2.356647 2.966958 3.461013 2.103938 6 7 8 9 10 6 C 0.000000 7 H 3.343548 0.000000 8 H 3.752271 2.387252 0.000000 9 H 2.070167 3.075261 3.879627 0.000000 10 H 2.894753 2.411609 4.284648 1.845979 0.000000 11 H 3.842190 4.284648 2.411609 3.964790 5.253887 12 H 2.670680 3.879627 3.075261 2.343394 3.964790 13 H 2.103938 4.636066 3.945248 2.949326 4.508168 14 H 2.107479 3.716171 2.741751 3.472112 4.452441 15 H 1.070000 3.948534 4.607247 1.814329 2.779178 16 H 1.070000 2.809417 3.628226 2.575638 2.685064 11 12 13 14 15 11 H 0.000000 12 H 1.845979 0.000000 13 H 2.697573 1.696852 0.000000 14 H 2.444409 2.424549 1.852234 0.000000 15 H 4.486330 2.970531 2.427032 3.055514 0.000000 16 H 4.337105 3.436317 3.050630 2.427032 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.610453 -0.213549 0.531497 2 6 0 0.901374 -1.018986 -0.270790 3 6 0 -0.557507 -1.210802 -0.277235 4 6 0 -1.457625 -0.616944 0.517943 5 6 0 -0.896008 1.291127 -0.241257 6 6 0 0.440416 1.504199 -0.312942 7 1 0 1.443952 -1.608186 -1.009572 8 1 0 -0.922907 -1.919383 -1.020028 9 1 0 1.146688 0.407069 1.294254 10 1 0 2.691259 -0.148563 0.449736 11 1 0 -2.517745 -0.833450 0.426725 12 1 0 -1.176687 0.101589 1.283990 13 1 0 -1.445885 1.635262 0.609687 14 1 0 -1.403193 0.779943 -1.032682 15 1 0 0.947602 2.015383 0.478483 16 1 0 0.990294 1.160064 -1.163886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3093582 3.9943111 2.4551124 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0405893447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.476102666 A.U. after 15 cycles Convg = 0.2731D-08 -V/T = 2.0075 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463099. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.45D-01 2.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 2.77D-02 6.45D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.63D-04 2.81D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 2.46D-07 8.39D-05. 17 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 2.19D-10 2.34D-06. Inverted reduced A of dimension 197 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18678 -10.18451 -10.17872 -10.17685 -10.16247 Alpha occ. eigenvalues -- -10.15996 -0.81490 -0.74137 -0.73484 -0.61819 Alpha occ. eigenvalues -- -0.58377 -0.51911 -0.49370 -0.47759 -0.43099 Alpha occ. eigenvalues -- -0.42238 -0.39874 -0.37878 -0.34696 -0.33605 Alpha occ. eigenvalues -- -0.32255 -0.22612 -0.19961 Alpha virt. eigenvalues -- -0.02053 0.04883 0.08592 0.10095 0.11638 Alpha virt. eigenvalues -- 0.14133 0.15239 0.15433 0.16798 0.19542 Alpha virt. eigenvalues -- 0.21275 0.22629 0.25335 0.31373 0.33388 Alpha virt. eigenvalues -- 0.36421 0.44769 0.45863 0.50404 0.52486 Alpha virt. eigenvalues -- 0.55467 0.56374 0.60419 0.62407 0.63908 Alpha virt. eigenvalues -- 0.64652 0.65734 0.70806 0.71967 0.74837 Alpha virt. eigenvalues -- 0.78176 0.83498 0.86093 0.87009 0.87938 Alpha virt. eigenvalues -- 0.88585 0.90744 0.91606 0.92369 0.95473 Alpha virt. eigenvalues -- 0.97889 0.99150 0.99672 1.09101 1.11745 Alpha virt. eigenvalues -- 1.13271 1.20835 1.24399 1.29052 1.34599 Alpha virt. eigenvalues -- 1.35445 1.49532 1.51971 1.56724 1.59516 Alpha virt. eigenvalues -- 1.68285 1.77548 1.83788 1.89913 1.92167 Alpha virt. eigenvalues -- 1.96826 2.00034 2.04383 2.04878 2.11423 Alpha virt. eigenvalues -- 2.12511 2.13362 2.18742 2.23487 2.30623 Alpha virt. eigenvalues -- 2.30998 2.38661 2.46245 2.56635 2.57031 Alpha virt. eigenvalues -- 2.59726 2.63112 2.70331 2.73789 2.87578 Alpha virt. eigenvalues -- 3.10290 4.15255 4.21653 4.25622 4.29329 Alpha virt. eigenvalues -- 4.42914 4.53073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.132887 0.613755 -0.038522 -0.019158 -0.024774 -0.007091 2 C 0.613755 4.798252 0.521271 -0.037274 -0.029237 -0.044226 3 C -0.038522 0.521271 4.823483 0.614322 -0.059093 -0.032687 4 C -0.019158 -0.037274 0.614322 5.174425 -0.029465 -0.029434 5 C -0.024774 -0.029237 -0.059093 -0.029465 5.166723 0.643902 6 C -0.007091 -0.044226 -0.032687 -0.029434 0.643902 5.117865 7 H -0.062266 0.366583 -0.040657 0.006629 0.000569 -0.000245 8 H 0.006636 -0.039934 0.367042 -0.063689 0.000155 0.000584 9 H 0.375826 -0.032991 -0.011670 0.006605 -0.007172 -0.017000 10 H 0.362072 -0.023759 0.004407 -0.000003 0.001124 0.001689 11 H -0.000005 0.004362 -0.025159 0.362881 0.000460 0.001543 12 H 0.007011 -0.011124 -0.032127 0.378817 -0.024705 -0.008711 13 H 0.000679 0.001620 0.000011 -0.016610 0.385867 -0.045040 14 H 0.001425 -0.002553 -0.008590 -0.016926 0.387448 -0.032033 15 H -0.009301 -0.001263 0.001347 0.001101 -0.045262 0.384572 16 H -0.013218 -0.002300 -0.002222 0.001121 -0.034168 0.387281 7 8 9 10 11 12 1 C -0.062266 0.006636 0.375826 0.362072 -0.000005 0.007011 2 C 0.366583 -0.039934 -0.032991 -0.023759 0.004362 -0.011124 3 C -0.040657 0.367042 -0.011670 0.004407 -0.025159 -0.032127 4 C 0.006629 -0.063689 0.006605 -0.000003 0.362881 0.378817 5 C 0.000569 0.000155 -0.007172 0.001124 0.000460 -0.024705 6 C -0.000245 0.000584 -0.017000 0.001689 0.001543 -0.008711 7 H 0.617841 -0.007456 0.006090 -0.008146 -0.000160 0.000016 8 H -0.007456 0.617942 0.000005 -0.000162 -0.008088 0.006082 9 H 0.006090 0.000005 0.570957 -0.043634 -0.000129 0.003815 10 H -0.008146 -0.000162 -0.043634 0.560523 0.000003 -0.000154 11 H -0.000160 -0.008088 -0.000129 0.000003 0.558010 -0.043341 12 H 0.000016 0.006082 0.003815 -0.000154 -0.043341 0.573026 13 H 0.000004 -0.000216 0.000163 -0.000020 0.001197 -0.014408 14 H -0.000180 0.001964 -0.000062 -0.000029 -0.002225 -0.001474 15 H -0.000169 0.000003 -0.009887 0.000921 -0.000029 0.000112 16 H 0.001758 -0.000213 -0.000218 -0.001188 -0.000035 -0.000050 13 14 15 16 1 C 0.000679 0.001425 -0.009301 -0.013218 2 C 0.001620 -0.002553 -0.001263 -0.002300 3 C 0.000011 -0.008590 0.001347 -0.002222 4 C -0.016610 -0.016926 0.001101 0.001121 5 C 0.385867 0.387448 -0.045262 -0.034168 6 C -0.045040 -0.032033 0.384572 0.387281 7 H 0.000004 -0.000180 -0.000169 0.001758 8 H -0.000216 0.001964 0.000003 -0.000213 9 H 0.000163 -0.000062 -0.009887 -0.000218 10 H -0.000020 -0.000029 0.000921 -0.001188 11 H 0.001197 -0.002225 -0.000029 -0.000035 12 H -0.014408 -0.001474 0.000112 -0.000050 13 H 0.585381 -0.039517 -0.008124 0.005489 14 H -0.039517 0.546577 0.005314 -0.008225 15 H -0.008124 0.005314 0.578744 -0.039275 16 H 0.005489 -0.008225 -0.039275 0.547006 Mulliken atomic charges: 1 1 C -0.325957 2 C -0.081183 3 C -0.081156 4 C -0.333342 5 C -0.332372 6 C -0.320968 7 H 0.119789 8 H 0.119346 9 H 0.159302 10 H 0.146356 11 H 0.150714 12 H 0.167212 13 H 0.143523 14 H 0.169085 15 H 0.141197 16 H 0.158455 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020299 2 C 0.038606 3 C 0.038190 4 C -0.015416 5 C -0.019764 6 C -0.021316 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.651897 2 C -0.614732 3 C -0.607320 4 C -0.641994 5 C -0.738452 6 C -0.750542 7 H 0.477236 8 H 0.472357 9 H 0.270552 10 H 0.573247 11 H 0.568076 12 H 0.278507 13 H 0.379870 14 H 0.295735 15 H 0.389800 16 H 0.299556 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.191903 2 C -0.137496 3 C -0.134964 4 C 0.204589 5 C -0.062847 6 C -0.061186 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 575.2413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0630 Y= -0.1800 Z= 0.2122 Tot= 0.2854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6234 YY= -42.5306 ZZ= -37.8902 XY= 1.1455 XZ= -0.6222 YZ= 4.3395 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7247 YY= -4.1826 ZZ= 0.4578 XY= 1.1455 XZ= -0.6222 YZ= 4.3395 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1146 YYY= -6.2492 ZZZ= -0.6243 XYY= 1.1701 XXY= -1.2105 XXZ= 0.2395 XZZ= -0.1946 YZZ= 1.0009 YYZ= 0.9716 XYZ= -0.2393 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.3891 YYYY= -353.1851 ZZZZ= -105.0923 XXXY= 5.1856 XXXZ= -1.9793 YYYX= 5.1597 YYYZ= 18.9410 ZZZX= -1.2801 ZZZY= 7.1109 XXYY= -115.5686 XXZZ= -77.5926 YYZZ= -72.4106 XXYZ= 5.7855 YYXZ= -1.4587 ZZXY= 0.3105 N-N= 2.310405893447D+02 E-N=-1.004437677642D+03 KE= 2.327194636322D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 142.513 6.051 101.884 -2.788 17.998 73.127 Calling FoFJK, ICntrl= 100147 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 0.007249497 -0.013121283 -0.012779531 2 6 0.011356354 -0.026557013 0.042332006 3 6 -0.046382532 -0.033033304 0.003668901 4 6 0.007496838 -0.024202996 -0.009141426 5 6 -0.006572738 0.040949520 -0.018426526 6 6 0.017733713 0.029516579 0.003859389 7 1 0.000123753 0.000683592 0.000395543 8 1 -0.000352246 0.000615003 0.000051240 9 1 -0.008877540 -0.022467385 0.002138201 10 1 -0.000601287 0.003222788 -0.000984022 11 1 0.001229395 0.003454249 0.000239183 12 1 -0.000619784 -0.029537069 0.011821062 13 1 0.012504448 0.017846369 -0.003313365 14 1 0.009540296 0.022487648 -0.001862910 15 1 -0.000915526 0.014328992 -0.011556576 16 1 -0.002912640 0.015814308 -0.006441169 ------------------------------------------------------------------- Cartesian Forces: Max 0.046382532 RMS 0.016838027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051796509 RMS 0.014951981 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01602 0.00251 0.00869 0.01120 0.01245 Eigenvalues --- 0.01515 0.01735 0.01960 0.02085 0.02131 Eigenvalues --- 0.02394 0.02556 0.03093 0.03608 0.04687 Eigenvalues --- 0.05007 0.06772 0.06888 0.07593 0.09132 Eigenvalues --- 0.10053 0.10283 0.11218 0.11713 0.13247 Eigenvalues --- 0.13775 0.16814 0.23243 0.28954 0.29997 Eigenvalues --- 0.34460 0.35117 0.35322 0.35443 0.36452 Eigenvalues --- 0.36498 0.39179 0.39394 0.39926 0.53236 Eigenvalues --- 0.57091 0.59557 Eigenvectors required to have negative eigenvalues: R8 D13 D1 D33 A24 1 0.41112 0.27556 -0.26840 0.24582 -0.22196 A17 D5 D31 A32 D32 1 -0.22130 0.21899 -0.20222 0.17717 0.16996 RFO step: Lambda0=7.135019813D-04 Lambda=-6.73061010D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.06263499 RMS(Int)= 0.00168115 Iteration 2 RMS(Cart)= 0.00210570 RMS(Int)= 0.00059310 Iteration 3 RMS(Cart)= 0.00000410 RMS(Int)= 0.00059309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53194 0.02417 0.00000 0.01944 0.01943 2.55138 R2 2.05454 0.00843 0.00000 -0.00298 -0.00284 2.05171 R3 2.05194 0.00102 0.00000 0.00113 0.00113 2.05308 R4 2.78064 -0.02834 0.00000 -0.04753 -0.04765 2.73299 R5 2.05915 0.00008 0.00000 -0.00058 -0.00058 2.05856 R6 2.53194 0.03027 0.00000 0.02270 0.02256 2.55450 R7 2.05915 0.00013 0.00000 -0.00071 -0.00071 2.05844 R8 4.02318 0.03913 0.00000 0.08111 0.08112 4.10430 R9 2.05194 0.00106 0.00000 0.00045 0.00045 2.05239 R10 2.05454 -0.00724 0.00000 -0.00990 -0.01018 2.04437 R11 3.94527 0.03291 0.00000 0.11989 0.11977 4.06505 R12 2.56096 -0.00001 0.00000 0.00127 0.00145 2.56240 R13 3.69351 0.01539 0.00000 0.11608 0.11713 3.81065 R14 2.02201 0.00813 0.00000 0.01399 0.01399 2.03600 R15 2.02201 0.00032 0.00000 0.00430 0.00383 2.02584 R16 3.91205 0.04658 0.00000 0.12410 0.12358 4.03563 R17 2.02201 0.00869 0.00000 0.01411 0.01411 2.03612 R18 2.02201 0.00380 0.00000 0.01229 0.01229 2.03430 A1 2.13826 0.00365 0.00000 0.00979 0.00983 2.14809 A2 2.11491 -0.00128 0.00000 -0.00359 -0.00376 2.11115 A3 2.03001 -0.00237 0.00000 -0.00620 -0.00638 2.02363 A4 2.22143 -0.01334 0.00000 -0.02300 -0.02326 2.19817 A5 2.05727 0.00709 0.00000 0.00337 0.00325 2.06052 A6 2.00449 0.00626 0.00000 0.01963 0.01947 2.02396 A7 2.22143 -0.01006 0.00000 -0.02834 -0.02867 2.19276 A8 2.00449 0.00468 0.00000 0.01989 0.01995 2.02444 A9 2.05727 0.00538 0.00000 0.00845 0.00848 2.06574 A10 1.57918 0.04453 0.00000 0.07941 0.08107 1.66024 A11 2.11491 -0.00685 0.00000 -0.00556 -0.00533 2.10958 A12 2.13826 0.00534 0.00000 -0.00309 -0.00519 2.13307 A13 1.40833 0.04553 0.00000 0.08922 0.08957 1.49789 A14 1.98919 -0.01822 0.00000 -0.05323 -0.05378 1.93540 A15 2.03001 0.00151 0.00000 0.00865 0.00824 2.03825 A16 1.66742 -0.01330 0.00000 -0.04567 -0.04597 1.62145 A17 1.64525 -0.01241 0.00000 0.01415 0.01456 1.65982 A18 2.00415 -0.00036 0.00000 -0.01499 -0.01442 1.98973 A19 1.43950 0.00164 0.00000 0.02834 0.02868 1.46819 A20 1.85311 -0.00031 0.00000 -0.03061 -0.02886 1.82425 A21 2.09241 0.00396 0.00000 0.00337 0.00311 2.09552 A22 2.09836 -0.00002 0.00000 0.01601 0.01513 2.11348 A23 1.04874 0.01002 0.00000 0.06071 0.06000 1.10873 A24 1.79094 -0.00644 0.00000 0.01239 0.01230 1.80325 A25 2.09241 -0.00394 0.00000 -0.01938 -0.01960 2.07281 A26 1.78447 -0.02272 0.00000 -0.04177 -0.04091 1.74356 A27 2.09836 0.00340 0.00000 0.00563 0.00601 2.10436 A28 2.09241 0.00177 0.00000 0.01135 0.01117 2.10358 A29 1.06699 0.02087 0.00000 0.05705 0.05691 1.12390 A30 1.84590 0.00874 0.00000 0.01946 0.01942 1.86531 A31 2.09241 -0.00517 0.00000 -0.01698 -0.01794 2.07447 A32 1.47403 0.05180 0.00000 0.04304 0.04354 1.51757 D1 0.00000 0.00017 0.00000 0.05029 0.05054 0.05054 D2 3.14159 -0.00574 0.00000 0.01275 0.01355 -3.12804 D3 3.14159 -0.00045 0.00000 0.02299 0.02273 -3.11886 D4 0.00000 -0.00636 0.00000 -0.01455 -0.01426 -0.01426 D5 -1.23710 -0.01366 0.00000 -0.06907 -0.06950 -1.30659 D6 1.90450 -0.01307 0.00000 -0.04301 -0.04298 1.86152 D7 0.00000 -0.01251 0.00000 -0.01551 -0.01471 -0.01471 D8 3.14159 -0.01015 0.00000 -0.04001 -0.03918 3.10242 D9 3.14159 -0.00675 0.00000 0.02106 0.02160 -3.12000 D10 0.00000 -0.00439 0.00000 -0.00344 -0.00287 -0.00287 D11 1.07019 0.00410 0.00000 0.00399 0.00348 1.07367 D12 3.14159 0.01051 0.00000 -0.00757 -0.00702 3.13457 D13 0.00000 -0.01565 0.00000 -0.08295 -0.08189 -0.08189 D14 1.55571 -0.00231 0.00000 -0.00836 -0.00743 1.54828 D15 -2.07140 0.00168 0.00000 0.02914 0.02847 -2.04293 D16 0.00000 0.00809 0.00000 0.01758 0.01797 0.01797 D17 3.14159 -0.01807 0.00000 -0.05780 -0.05690 3.08469 D18 -1.58588 -0.00473 0.00000 0.01679 0.01756 -1.56832 D19 -0.80698 0.01026 0.00000 0.00456 0.00350 -0.80348 D20 -2.89297 0.00517 0.00000 -0.01047 -0.01121 -2.90418 D21 -2.98461 -0.00049 0.00000 -0.01557 -0.01532 -2.99993 D22 1.21258 -0.00558 0.00000 -0.03060 -0.03003 1.18255 D23 -0.56121 0.01006 0.00000 0.02604 0.02542 -0.53579 D24 -1.67050 -0.00161 0.00000 -0.01710 -0.01754 -1.68804 D25 1.47109 0.00504 0.00000 0.02541 0.02505 1.49615 D26 -0.01463 0.00239 0.00000 -0.00064 -0.00047 -0.01510 D27 -1.12391 -0.00928 0.00000 -0.04379 -0.04343 -1.16735 D28 2.01768 -0.00263 0.00000 -0.00127 -0.00084 2.01684 D29 1.10928 0.01398 0.00000 0.05434 0.05428 1.16356 D30 0.00000 0.00231 0.00000 0.01119 0.01132 0.01132 D31 3.14159 0.00896 0.00000 0.05371 0.05391 -3.08768 D32 -2.03231 0.01104 0.00000 -0.00239 -0.00264 -2.03495 D33 3.14159 -0.00063 0.00000 -0.04553 -0.04560 3.09600 D34 0.00000 0.00602 0.00000 -0.00302 -0.00301 -0.00301 D35 1.98167 -0.01462 0.00000 -0.00961 -0.00890 1.97277 D36 -2.24300 -0.00015 0.00000 0.01540 0.01420 -2.22880 D37 -0.22148 -0.00923 0.00000 -0.01059 -0.00976 -0.23125 Item Value Threshold Converged? Maximum Force 0.051797 0.000450 NO RMS Force 0.014952 0.000300 NO Maximum Displacement 0.225257 0.001800 NO RMS Displacement 0.063771 0.001200 NO Predicted change in Energy=-3.162514D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008409 -0.034066 0.036284 2 6 0 -0.022698 -0.076228 1.385397 3 6 0 1.127238 -0.054687 2.262194 4 6 0 2.418759 -0.004858 1.866206 5 6 0 2.238931 1.910671 0.858448 6 6 0 1.146032 2.014794 0.062601 7 1 0 -0.995547 -0.096151 1.875133 8 1 0 0.913290 -0.057584 3.330253 9 1 0 0.931552 -0.024169 -0.535110 10 1 0 -0.909949 -0.033692 -0.544209 11 1 0 3.224480 0.014677 2.594218 12 1 0 2.704594 -0.051029 0.823838 13 1 0 3.193981 1.651169 0.432606 14 1 0 2.184396 2.133102 1.905726 15 1 0 1.219584 1.829765 -0.996309 16 1 0 0.198849 2.321747 0.471854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350130 0.000000 3 C 2.491361 1.446234 0.000000 4 C 3.026426 2.489374 1.351782 0.000000 5 C 3.071349 3.056209 2.658759 2.171904 0.000000 6 C 2.343652 2.736438 3.020152 2.991959 1.355966 7 H 2.095983 1.089345 2.158183 3.415537 3.939903 8 H 3.416079 2.158446 1.089281 2.100631 3.426540 9 H 1.085717 2.145145 2.804306 2.824619 2.719348 10 H 1.086441 2.124241 3.467920 4.109894 3.957707 11 H 4.109563 3.466075 2.124493 1.086080 2.752998 12 H 2.808904 2.784619 2.134697 1.081834 2.016508 13 H 3.625597 3.773425 3.244806 2.323490 1.077405 14 H 3.595324 3.165936 2.455825 2.151131 1.072027 15 H 2.450930 3.293721 3.765306 3.605254 2.117956 16 H 2.403299 2.575641 3.116835 3.505040 2.116689 6 7 8 9 10 6 C 0.000000 7 H 3.511086 0.000000 8 H 3.876400 2.400526 0.000000 9 H 2.135563 3.086771 3.865551 0.000000 10 H 2.965059 2.421661 4.282082 1.841548 0.000000 11 H 3.837903 4.282288 2.426637 3.879654 5.190911 12 H 2.697447 3.846855 3.080735 2.234086 3.864812 13 H 2.112634 4.762999 4.064204 2.976881 4.542595 14 H 2.118799 3.883626 2.905873 3.490146 4.502461 15 H 1.077467 4.106231 4.730227 1.932030 2.865620 16 H 1.076505 3.040067 3.787095 2.655965 2.794622 11 12 13 14 15 11 H 0.000000 12 H 1.846305 0.000000 13 H 2.711384 1.813847 0.000000 14 H 2.458357 2.492291 1.849758 0.000000 15 H 4.495112 3.009248 2.443755 3.073221 0.000000 16 H 4.356769 3.468820 3.069532 2.456415 1.854575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445501 -0.709816 0.523051 2 6 0 -1.369261 0.376518 -0.275019 3 6 0 -0.296717 1.346603 -0.288315 4 6 0 0.793701 1.326127 0.510360 5 6 0 1.532237 -0.581882 -0.218500 6 6 0 0.580405 -1.543295 -0.309850 7 1 0 -2.163914 0.534105 -1.003281 8 1 0 -0.382129 2.142584 -1.026998 9 1 0 -0.705921 -0.939013 1.284150 10 1 0 -2.281971 -1.399280 0.450172 11 1 0 1.557965 2.093575 0.429779 12 1 0 0.917557 0.595669 1.298684 13 1 0 2.173943 -0.538058 0.645846 14 1 0 1.696693 0.112184 -1.018794 15 1 0 0.450321 -2.262623 0.481718 16 1 0 -0.031727 -1.624670 -1.191630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1738352 3.8620094 2.3592882 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1408795904 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.508316640 A.U. after 15 cycles Convg = 0.9634D-08 -V/T = 2.0084 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 0.003356248 -0.005776870 -0.005293631 2 6 0.004477620 -0.015344096 0.018831916 3 6 -0.019991488 -0.023327604 0.003710539 4 6 -0.002732225 -0.019162859 -0.001157965 5 6 -0.003814623 0.029311752 -0.015110210 6 6 0.011159036 0.018861316 0.003360404 7 1 -0.000065285 0.000481736 0.000048871 8 1 0.000207943 0.001058435 0.000113040 9 1 -0.006152649 -0.017484466 0.002271752 10 1 -0.000280517 0.002437740 -0.000535880 11 1 0.001302335 0.002834198 -0.000716729 12 1 0.000514076 -0.022723368 0.007334993 13 1 0.007598021 0.013012376 -0.001341722 14 1 0.006516593 0.017178613 -0.000560808 15 1 -0.000815600 0.009967617 -0.006245648 16 1 -0.001279484 0.008675480 -0.004708924 ------------------------------------------------------------------- Cartesian Forces: Max 0.029311752 RMS 0.010559332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030747073 RMS 0.009028887 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01332 0.00250 0.00869 0.01122 0.01283 Eigenvalues --- 0.01519 0.01752 0.01949 0.02081 0.02130 Eigenvalues --- 0.02404 0.02554 0.03117 0.03610 0.04727 Eigenvalues --- 0.04998 0.06782 0.06871 0.07590 0.09166 Eigenvalues --- 0.09946 0.10237 0.11199 0.11676 0.13230 Eigenvalues --- 0.13764 0.16769 0.21454 0.28548 0.29948 Eigenvalues --- 0.34348 0.35115 0.35321 0.35413 0.36450 Eigenvalues --- 0.36496 0.39181 0.39393 0.39875 0.53199 Eigenvalues --- 0.56865 0.59502 Eigenvectors required to have negative eigenvalues: R8 D13 D1 D33 A24 1 0.44542 0.26237 -0.25532 0.24410 -0.21782 A17 D5 D31 D32 D17 1 -0.21562 0.21447 -0.20605 0.17283 0.16557 RFO step: Lambda0=2.532870551D-03 Lambda=-3.78878253D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.611 Iteration 1 RMS(Cart)= 0.05353074 RMS(Int)= 0.00169389 Iteration 2 RMS(Cart)= 0.00168801 RMS(Int)= 0.00084200 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00084199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55138 0.01158 0.00000 0.01604 0.01601 2.56738 R2 2.05171 0.00458 0.00000 -0.00728 -0.00751 2.04420 R3 2.05308 0.00051 0.00000 0.00033 0.00033 2.05340 R4 2.73299 -0.01224 0.00000 -0.03212 -0.03185 2.70113 R5 2.05856 0.00007 0.00000 -0.00073 -0.00073 2.05784 R6 2.55450 0.01414 0.00000 0.01715 0.01747 2.57197 R7 2.05844 0.00007 0.00000 -0.00086 -0.00086 2.05759 R8 4.10430 0.02702 0.00000 0.01716 0.01650 4.12081 R9 2.05239 0.00055 0.00000 -0.00036 -0.00036 2.05203 R10 2.04437 -0.00381 0.00000 -0.00420 -0.00397 2.04040 R11 4.06505 0.02308 0.00000 0.12347 0.12343 4.18848 R12 2.56240 -0.00039 0.00000 0.00919 0.00900 2.57140 R13 3.81065 0.01416 0.00000 0.13649 0.13779 3.94844 R14 2.03600 0.00412 0.00000 0.00866 0.00866 2.04466 R15 2.02584 0.00043 0.00000 0.00252 0.00230 2.02814 R16 4.03563 0.03075 0.00000 0.11229 0.11162 4.14725 R17 2.03612 0.00438 0.00000 0.00837 0.00837 2.04449 R18 2.03430 0.00181 0.00000 0.00744 0.00744 2.04175 A1 2.14809 0.00193 0.00000 0.00560 0.00392 2.15202 A2 2.11115 -0.00067 0.00000 -0.00184 -0.00159 2.10956 A3 2.02363 -0.00127 0.00000 -0.00493 -0.00463 2.01901 A4 2.19817 -0.00699 0.00000 -0.02620 -0.02712 2.17105 A5 2.06052 0.00334 0.00000 0.00254 0.00238 2.06289 A6 2.02396 0.00354 0.00000 0.02191 0.02163 2.04558 A7 2.19276 -0.00573 0.00000 -0.03132 -0.03176 2.16100 A8 2.02444 0.00304 0.00000 0.02080 0.02061 2.04505 A9 2.06574 0.00270 0.00000 0.00955 0.00922 2.07496 A10 1.66024 0.02660 0.00000 0.07227 0.07410 1.73434 A11 2.10958 -0.00343 0.00000 0.00353 0.00375 2.11333 A12 2.13307 0.00178 0.00000 -0.01039 -0.01304 2.12003 A13 1.49789 0.02736 0.00000 0.07517 0.07554 1.57344 A14 1.93540 -0.01137 0.00000 -0.06478 -0.06582 1.86959 A15 2.03825 0.00070 0.00000 0.00109 -0.00006 2.03819 A16 1.62145 -0.00850 0.00000 -0.05494 -0.05516 1.56629 A17 1.65982 -0.00696 0.00000 0.05609 0.05632 1.71614 A18 1.98973 -0.00008 0.00000 -0.01285 -0.01328 1.97645 A19 1.46819 0.00171 0.00000 0.03288 0.03366 1.50185 A20 1.82425 0.00008 0.00000 -0.03850 -0.03582 1.78844 A21 2.09552 0.00237 0.00000 -0.00055 -0.00114 2.09438 A22 2.11348 0.00032 0.00000 0.01003 0.00802 2.12150 A23 1.10873 0.00684 0.00000 0.06490 0.06415 1.17288 A24 1.80325 -0.00406 0.00000 0.05157 0.05096 1.85420 A25 2.07281 -0.00283 0.00000 -0.01415 -0.01548 2.05733 A26 1.74356 -0.01233 0.00000 -0.03556 -0.03468 1.70888 A27 2.10436 0.00224 0.00000 0.00235 0.00281 2.10718 A28 2.10358 0.00154 0.00000 0.00818 0.00719 2.11077 A29 1.12390 0.01269 0.00000 0.06108 0.06057 1.18447 A30 1.86531 0.00417 0.00000 0.03435 0.03461 1.89992 A31 2.07447 -0.00394 0.00000 -0.01309 -0.01467 2.05981 A32 1.51757 0.03026 0.00000 -0.00249 -0.00276 1.51481 D1 0.05054 0.00115 0.00000 0.09473 0.09456 0.14510 D2 -3.12804 -0.00266 0.00000 0.03596 0.03693 -3.09111 D3 -3.11886 0.00033 0.00000 0.04240 0.04152 -3.07734 D4 -0.01426 -0.00347 0.00000 -0.01637 -0.01610 -0.03037 D5 -1.30659 -0.00851 0.00000 -0.09769 -0.09894 -1.40553 D6 1.86152 -0.00774 0.00000 -0.04783 -0.04846 1.81305 D7 -0.01471 -0.00666 0.00000 -0.01084 -0.00971 -0.02442 D8 3.10242 -0.00608 0.00000 -0.05832 -0.05708 3.04534 D9 -3.12000 -0.00293 0.00000 0.04718 0.04774 -3.07226 D10 -0.00287 -0.00235 0.00000 -0.00030 0.00037 -0.00250 D11 1.07367 0.00172 0.00000 -0.00064 -0.00032 1.07335 D12 3.13457 0.00549 0.00000 -0.02698 -0.02605 3.10852 D13 -0.08189 -0.01000 0.00000 -0.12132 -0.11978 -0.20167 D14 1.54828 -0.00114 0.00000 -0.00750 -0.00689 1.54139 D15 -2.04293 0.00113 0.00000 0.04774 0.04768 -1.99525 D16 0.01797 0.00490 0.00000 0.02140 0.02194 0.03991 D17 3.08469 -0.01059 0.00000 -0.07295 -0.07179 3.01290 D18 -1.56832 -0.00173 0.00000 0.04088 0.04111 -1.52722 D19 -0.80348 0.00577 0.00000 -0.01308 -0.01433 -0.81781 D20 -2.90418 0.00238 0.00000 -0.02564 -0.02635 -2.93053 D21 -2.99993 -0.00019 0.00000 -0.03078 -0.03014 -3.03008 D22 1.18255 -0.00357 0.00000 -0.04334 -0.04217 1.14039 D23 -0.53579 0.00603 0.00000 0.02905 0.02851 -0.50728 D24 -1.68804 -0.00156 0.00000 -0.02162 -0.02184 -1.70987 D25 1.49615 0.00285 0.00000 0.04980 0.04958 1.54573 D26 -0.01510 0.00135 0.00000 0.00722 0.00682 -0.00828 D27 -1.16735 -0.00625 0.00000 -0.04346 -0.04353 -1.21087 D28 2.01684 -0.00184 0.00000 0.02797 0.02789 2.04473 D29 1.16356 0.00940 0.00000 0.06224 0.06203 1.22560 D30 0.01132 0.00180 0.00000 0.01156 0.01169 0.02301 D31 -3.08768 0.00622 0.00000 0.08299 0.08311 -3.00457 D32 -2.03495 0.00639 0.00000 -0.03520 -0.03554 -2.07049 D33 3.09600 -0.00120 0.00000 -0.08588 -0.08589 3.01011 D34 -0.00301 0.00321 0.00000 -0.01445 -0.01447 -0.01748 D35 1.97277 -0.00735 0.00000 0.00594 0.00525 1.97802 D36 -2.22880 -0.00016 0.00000 0.02042 0.01856 -2.21024 D37 -0.23125 -0.00471 0.00000 -0.00048 0.00001 -0.23124 Item Value Threshold Converged? Maximum Force 0.030747 0.000450 NO RMS Force 0.009029 0.000300 NO Maximum Displacement 0.169855 0.001800 NO RMS Displacement 0.053928 0.001200 NO Predicted change in Energy=-1.711474D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022631 -0.049782 0.068531 2 6 0 -0.040721 -0.144156 1.422369 3 6 0 1.095973 -0.108537 2.288269 4 6 0 2.379795 -0.002686 1.848956 5 6 0 2.255179 1.932215 0.851054 6 6 0 1.167134 2.050295 0.042479 7 1 0 -1.023333 -0.163997 1.891321 8 1 0 0.904521 -0.101168 3.360107 9 1 0 0.951616 -0.068987 -0.485351 10 1 0 -0.882912 -0.023857 -0.531512 11 1 0 3.208962 0.051026 2.548061 12 1 0 2.630206 -0.122774 0.805551 13 1 0 3.220962 1.691567 0.426727 14 1 0 2.217033 2.207438 1.887707 15 1 0 1.249985 1.885233 -1.023539 16 1 0 0.224870 2.411631 0.428401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358601 0.000000 3 C 2.466323 1.429379 0.000000 4 C 2.954378 2.461887 1.361029 0.000000 5 C 3.086247 3.147836 2.752093 2.180638 0.000000 6 C 2.391838 2.859829 3.115957 2.991427 1.360726 7 H 2.104673 1.088961 2.156873 3.407213 4.028015 8 H 3.408055 2.156423 1.088827 2.114169 3.500610 9 H 1.081742 2.151692 2.777655 2.737349 2.736798 10 H 1.086615 2.131058 3.445913 4.038853 3.947824 11 H 4.038680 3.444665 2.134871 1.085887 2.707104 12 H 2.710714 2.741308 2.133665 1.079732 2.089425 13 H 3.659224 3.872952 3.349820 2.366599 1.081990 14 H 3.635910 3.293021 2.604029 2.216447 1.073244 15 H 2.538365 3.430278 3.868709 3.618278 2.127609 16 H 2.495788 2.755096 3.251026 3.534205 2.128527 6 7 8 9 10 6 C 0.000000 7 H 3.622079 0.000000 8 H 3.962880 2.424438 0.000000 9 H 2.194632 3.091605 3.845881 0.000000 10 H 2.972248 2.430942 4.283175 1.835663 0.000000 11 H 3.800537 4.288341 2.448067 3.783068 5.121798 12 H 2.728568 3.811685 3.082891 2.118250 3.760255 13 H 2.120033 4.858209 4.145422 3.013531 4.550020 14 H 2.128814 4.015432 3.036497 3.523463 4.521167 15 H 1.081899 4.226551 4.825089 2.048816 2.904473 16 H 1.080445 3.214344 3.920584 2.741635 2.842571 11 12 13 14 15 11 H 0.000000 12 H 1.844318 0.000000 13 H 2.681712 1.945337 0.000000 14 H 2.463758 2.602242 1.846201 0.000000 15 H 4.467464 3.046748 2.454695 3.084534 0.000000 16 H 4.355481 3.514412 3.081406 2.477899 1.853668 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913743 -1.298145 0.511039 2 6 0 -1.436076 -0.319498 -0.273316 3 6 0 -0.975952 1.033697 -0.289829 4 6 0 0.025636 1.502901 0.503311 5 6 0 1.659805 0.246262 -0.207695 6 6 0 1.323671 -1.068862 -0.302774 7 1 0 -2.198909 -0.594825 -1.000033 8 1 0 -1.416835 1.699816 -1.029730 9 1 0 -0.186249 -1.110594 1.289333 10 1 0 -1.268373 -2.322434 0.434870 11 1 0 0.360740 2.533366 0.432615 12 1 0 0.412236 0.921009 1.326575 13 1 0 2.209442 0.603281 0.653200 14 1 0 1.518567 0.922816 -1.028778 15 1 0 1.581418 -1.763773 0.485369 16 1 0 0.887919 -1.466787 -1.207836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2785605 3.6450383 2.3037500 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5121129416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.525921569 A.U. after 15 cycles Convg = 0.5711D-08 -V/T = 2.0090 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 -0.000685288 -0.002279693 -0.001129159 2 6 0.000424752 -0.007967555 0.005414786 3 6 -0.005927878 -0.016040726 0.003987447 4 6 -0.005685612 -0.014769818 0.001364721 5 6 -0.001862097 0.020783892 -0.011858411 6 6 0.006370866 0.012354294 0.002649139 7 1 0.000014710 0.000115231 0.000255004 8 1 0.000266521 0.001250272 0.000140370 9 1 -0.003240848 -0.013380856 0.001096757 10 1 -0.000089482 0.001493743 -0.000302956 11 1 0.001005608 0.001644543 -0.000825876 12 1 0.001986947 -0.017046070 0.005034038 13 1 0.004229288 0.009092267 -0.000033523 14 1 0.003939549 0.013467219 0.000456125 15 1 -0.000684099 0.006528788 -0.002933212 16 1 -0.000062940 0.004754469 -0.003315248 ------------------------------------------------------------------- Cartesian Forces: Max 0.020783892 RMS 0.006980507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020391393 RMS 0.005440174 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00540 0.00249 0.00867 0.01123 0.01344 Eigenvalues --- 0.01527 0.01677 0.01864 0.02058 0.02128 Eigenvalues --- 0.02419 0.02549 0.03118 0.03538 0.04211 Eigenvalues --- 0.04969 0.06740 0.06855 0.07584 0.09160 Eigenvalues --- 0.09812 0.10101 0.11142 0.11562 0.13157 Eigenvalues --- 0.13723 0.16693 0.20569 0.28464 0.29847 Eigenvalues --- 0.34290 0.35083 0.35316 0.35401 0.36446 Eigenvalues --- 0.36493 0.39181 0.39394 0.39857 0.53131 Eigenvalues --- 0.56761 0.59426 Eigenvectors required to have negative eigenvalues: R8 D13 D33 D31 D1 1 0.47764 0.25685 0.25506 -0.23129 -0.23056 R16 A24 A17 D5 D17 1 0.20601 -0.19797 -0.19539 0.19298 0.17575 RFO step: Lambda0=5.865117740D-03 Lambda=-2.31935785D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.04685866 RMS(Int)= 0.00240365 Iteration 2 RMS(Cart)= 0.00209393 RMS(Int)= 0.00132921 Iteration 3 RMS(Cart)= 0.00000542 RMS(Int)= 0.00132920 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56738 0.00486 0.00000 0.01793 0.01783 2.58522 R2 2.04420 0.00338 0.00000 -0.00717 -0.00765 2.03654 R3 2.05340 0.00028 0.00000 0.00006 0.00006 2.05347 R4 2.70113 -0.00246 0.00000 -0.02525 -0.02477 2.67636 R5 2.05784 0.00010 0.00000 -0.00056 -0.00056 2.05728 R6 2.57197 0.00637 0.00000 0.02185 0.02245 2.59442 R7 2.05759 0.00010 0.00000 -0.00083 -0.00083 2.05675 R8 4.12081 0.01825 0.00000 -0.09224 -0.09292 4.02789 R9 2.05203 0.00032 0.00000 -0.00003 -0.00003 2.05200 R10 2.04040 -0.00240 0.00000 -0.00176 -0.00086 2.03954 R11 4.18848 0.01641 0.00000 0.09106 0.09144 4.27992 R12 2.57140 -0.00002 0.00000 0.02200 0.02158 2.59298 R13 3.94844 0.01199 0.00000 0.11547 0.11556 4.06400 R14 2.04466 0.00177 0.00000 0.00345 0.00345 2.04811 R15 2.02814 0.00081 0.00000 0.00053 0.00067 2.02881 R16 4.14725 0.02039 0.00000 0.05416 0.05371 4.20097 R17 2.04449 0.00184 0.00000 0.00283 0.00283 2.04732 R18 2.04175 0.00046 0.00000 0.00241 0.00241 2.04415 A1 2.15202 -0.00008 0.00000 -0.00187 -0.00515 2.14687 A2 2.10956 0.00015 0.00000 -0.00009 0.00026 2.10982 A3 2.01901 -0.00011 0.00000 -0.00302 -0.00253 2.01648 A4 2.17105 -0.00278 0.00000 -0.02562 -0.02736 2.14369 A5 2.06289 0.00142 0.00000 0.00339 0.00328 2.06617 A6 2.04558 0.00118 0.00000 0.01675 0.01655 2.06214 A7 2.16100 -0.00235 0.00000 -0.02631 -0.02735 2.13365 A8 2.04505 0.00139 0.00000 0.01708 0.01668 2.06173 A9 2.07496 0.00093 0.00000 0.00512 0.00457 2.07953 A10 1.73434 0.01510 0.00000 0.07201 0.07306 1.80740 A11 2.11333 -0.00166 0.00000 -0.00218 -0.00258 2.11075 A12 2.12003 0.00102 0.00000 -0.00232 -0.00667 2.11336 A13 1.57344 0.01571 0.00000 0.06999 0.06976 1.64320 A14 1.86959 -0.00643 0.00000 -0.05685 -0.05802 1.81157 A15 2.03819 -0.00064 0.00000 -0.01457 -0.01768 2.02051 A16 1.56629 -0.00498 0.00000 -0.05267 -0.05203 1.51426 A17 1.71614 -0.00359 0.00000 0.09731 0.09628 1.81241 A18 1.97645 -0.00018 0.00000 -0.00857 -0.01009 1.96636 A19 1.50185 0.00147 0.00000 0.04855 0.04988 1.55173 A20 1.78844 0.00098 0.00000 -0.02759 -0.02464 1.76380 A21 2.09438 0.00171 0.00000 -0.00842 -0.01013 2.08425 A22 2.12150 0.00006 0.00000 -0.00311 -0.00717 2.11433 A23 1.17288 0.00398 0.00000 0.06476 0.06403 1.23691 A24 1.85420 -0.00258 0.00000 0.09149 0.09046 1.94467 A25 2.05733 -0.00209 0.00000 -0.00854 -0.01287 2.04446 A26 1.70888 -0.00533 0.00000 -0.01845 -0.01788 1.69099 A27 2.10718 0.00171 0.00000 -0.00314 -0.00369 2.10348 A28 2.11077 0.00075 0.00000 -0.00214 -0.00471 2.10606 A29 1.18447 0.00702 0.00000 0.06383 0.06334 1.24781 A30 1.89992 0.00140 0.00000 0.05951 0.06013 1.96005 A31 2.05981 -0.00273 0.00000 -0.00653 -0.00977 2.05004 A32 1.51481 0.01722 0.00000 -0.03914 -0.04063 1.47418 D1 0.14510 0.00134 0.00000 0.13369 0.13297 0.27807 D2 -3.09111 -0.00098 0.00000 0.06398 0.06432 -3.02679 D3 -3.07734 0.00055 0.00000 0.05633 0.05537 -3.02197 D4 -0.03037 -0.00177 0.00000 -0.01339 -0.01328 -0.04365 D5 -1.40553 -0.00478 0.00000 -0.11625 -0.11720 -1.52273 D6 1.81305 -0.00404 0.00000 -0.04270 -0.04354 1.76951 D7 -0.02442 -0.00333 0.00000 -0.00153 -0.00080 -0.02522 D8 3.04534 -0.00367 0.00000 -0.06893 -0.06811 2.97723 D9 -3.07226 -0.00105 0.00000 0.06819 0.06836 -3.00390 D10 -0.00250 -0.00139 0.00000 0.00079 0.00104 -0.00145 D11 1.07335 0.00038 0.00000 -0.01677 -0.01522 1.05813 D12 3.10852 0.00286 0.00000 -0.03524 -0.03456 3.07396 D13 -0.20167 -0.00644 0.00000 -0.17377 -0.17319 -0.37486 D14 1.54139 -0.00079 0.00000 -0.01593 -0.01565 1.52574 D15 -1.99525 0.00071 0.00000 0.05128 0.05230 -1.94295 D16 0.03991 0.00319 0.00000 0.03281 0.03297 0.07288 D17 3.01290 -0.00611 0.00000 -0.10572 -0.10566 2.90724 D18 -1.52722 -0.00047 0.00000 0.05212 0.05188 -1.47534 D19 -0.81781 0.00352 0.00000 -0.01747 -0.01911 -0.83691 D20 -2.93053 0.00098 0.00000 -0.02898 -0.02922 -2.95975 D21 -3.03008 0.00054 0.00000 -0.02677 -0.02582 -3.05589 D22 1.14039 -0.00199 0.00000 -0.03827 -0.03594 1.10445 D23 -0.50728 0.00358 0.00000 0.02522 0.02519 -0.48210 D24 -1.70987 -0.00136 0.00000 -0.03870 -0.03841 -1.74828 D25 1.54573 0.00169 0.00000 0.08522 0.08518 1.63091 D26 -0.00828 0.00106 0.00000 0.01703 0.01621 0.00792 D27 -1.21087 -0.00388 0.00000 -0.04689 -0.04739 -1.25826 D28 2.04473 -0.00083 0.00000 0.07703 0.07620 2.12093 D29 1.22560 0.00624 0.00000 0.07682 0.07647 1.30206 D30 0.02301 0.00130 0.00000 0.01290 0.01287 0.03588 D31 -3.00457 0.00435 0.00000 0.13682 0.13646 -2.86811 D32 -2.07049 0.00360 0.00000 -0.07842 -0.07820 -2.14869 D33 3.01011 -0.00134 0.00000 -0.14235 -0.14179 2.86831 D34 -0.01748 0.00171 0.00000 -0.01843 -0.01821 -0.03568 D35 1.97802 -0.00371 0.00000 0.00557 0.00383 1.98185 D36 -2.21024 -0.00031 0.00000 0.00460 0.00215 -2.20809 D37 -0.23124 -0.00234 0.00000 -0.00763 -0.00729 -0.23853 Item Value Threshold Converged? Maximum Force 0.020391 0.000450 NO RMS Force 0.005440 0.000300 NO Maximum Displacement 0.151465 0.001800 NO RMS Displacement 0.046884 0.001200 NO Predicted change in Energy=-7.648444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033030 -0.040674 0.093687 2 6 0 -0.054535 -0.202143 1.449338 3 6 0 1.075373 -0.159311 2.302152 4 6 0 2.349130 0.019631 1.822150 5 6 0 2.258704 1.920313 0.861738 6 6 0 1.173514 2.041752 0.030831 7 1 0 -1.042631 -0.215580 1.906150 8 1 0 0.906425 -0.140301 3.377178 9 1 0 0.961380 -0.118718 -0.448067 10 1 0 -0.861928 0.031146 -0.518436 11 1 0 3.193067 0.111542 2.499228 12 1 0 2.593908 -0.202926 0.794828 13 1 0 3.236595 1.728367 0.435662 14 1 0 2.227093 2.280615 1.872577 15 1 0 1.283070 1.914411 -1.039462 16 1 0 0.249706 2.475337 0.389575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368038 0.000000 3 C 2.444969 1.416269 0.000000 4 C 2.890596 2.442495 1.372910 0.000000 5 C 3.064147 3.193926 2.792830 2.131469 0.000000 6 C 2.375112 2.924950 3.164365 2.946162 1.372148 7 H 2.114867 1.088665 2.155440 3.400944 4.068371 8 H 3.399127 2.154957 1.088387 2.127226 3.521679 9 H 1.077693 2.153877 2.752879 2.664372 2.748870 10 H 1.086647 2.139729 3.427116 3.973584 3.900279 11 H 3.974373 3.427476 2.144022 1.085870 2.612673 12 H 2.660079 2.728119 2.140065 1.079277 2.150577 13 H 3.675498 3.947904 3.423155 2.372703 1.083815 14 H 3.656056 3.398388 2.732074 2.264836 1.073598 15 H 2.582438 3.530313 3.938254 3.593814 2.136927 16 H 2.542599 2.895610 3.358726 3.534168 2.137068 6 7 8 9 10 6 C 0.000000 7 H 3.677454 0.000000 8 H 4.003839 2.443033 0.000000 9 H 2.223055 3.093182 3.825701 0.000000 10 H 2.913289 2.443798 4.281621 1.830809 0.000000 11 H 3.727907 4.289509 2.462307 3.704052 5.055270 12 H 2.764017 3.802579 3.085458 2.053540 3.704356 13 H 2.125653 4.924737 4.192151 3.060932 4.537483 14 H 2.135208 4.113782 3.141468 3.569904 4.507671 15 H 1.083396 4.315365 4.885736 2.141692 2.901580 16 H 1.081718 3.348308 4.024750 2.817311 2.834481 11 12 13 14 15 11 H 0.000000 12 H 1.833812 0.000000 13 H 2.621893 2.066867 0.000000 14 H 2.455743 2.732046 1.840869 0.000000 15 H 4.406898 3.092900 2.454967 3.083060 0.000000 16 H 4.324527 3.582262 3.079219 2.479368 1.850575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803792 -1.338381 0.490858 2 6 0 -1.458203 -0.401387 -0.261017 3 6 0 -1.088818 0.965786 -0.275592 4 6 0 -0.059952 1.454869 0.490640 5 6 0 1.639706 0.373949 -0.206450 6 6 0 1.409569 -0.976130 -0.290785 7 1 0 -2.193705 -0.742501 -0.987563 8 1 0 -1.555478 1.615549 -1.013578 9 1 0 -0.139630 -1.082339 1.300026 10 1 0 -1.040730 -2.394603 0.395677 11 1 0 0.245967 2.494131 0.416751 12 1 0 0.282049 0.926314 1.367284 13 1 0 2.206318 0.766172 0.630071 14 1 0 1.526872 1.011005 -1.063213 15 1 0 1.760526 -1.643735 0.486955 16 1 0 1.076752 -1.422222 -1.218334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990967 3.5591108 2.2913825 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1858680330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.533830262 A.U. after 14 cycles Convg = 0.3331D-08 -V/T = 2.0094 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 -0.002286523 0.002289867 -0.000552702 2 6 0.000409859 -0.002407933 0.001505275 3 6 -0.001689754 -0.010354992 0.002446794 4 6 -0.003190592 -0.008531208 0.000192431 5 6 -0.000623108 0.011518246 -0.006629144 6 6 0.001282026 0.007393498 0.002443271 7 1 0.000082814 -0.000319364 0.000451874 8 1 0.000087010 0.001080244 0.000126725 9 1 -0.000872995 -0.011513981 -0.000850422 10 1 0.000066353 0.000296081 -0.000244156 11 1 0.000668471 0.000018088 -0.000142497 12 1 0.001887774 -0.013469053 0.003223803 13 1 0.002708764 0.006097495 0.000615663 14 1 0.002414755 0.011495810 0.001490400 15 1 -0.000795894 0.003758604 -0.001608801 16 1 -0.000148958 0.002648599 -0.002468516 ------------------------------------------------------------------- Cartesian Forces: Max 0.013469053 RMS 0.004574589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012445321 RMS 0.002971369 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00994 0.00250 0.00863 0.01119 0.01316 Eigenvalues --- 0.01520 0.01546 0.01836 0.02050 0.02126 Eigenvalues --- 0.02443 0.02537 0.03129 0.03540 0.04179 Eigenvalues --- 0.04926 0.06691 0.06839 0.07578 0.09058 Eigenvalues --- 0.09769 0.09881 0.11056 0.11485 0.12984 Eigenvalues --- 0.13631 0.16633 0.20535 0.28447 0.29602 Eigenvalues --- 0.34243 0.34943 0.35306 0.35393 0.36439 Eigenvalues --- 0.36490 0.39181 0.39393 0.39854 0.53028 Eigenvalues --- 0.56700 0.59306 Eigenvectors required to have negative eigenvalues: R8 D13 D33 D31 D1 1 0.47311 0.27908 0.26806 -0.24191 -0.24002 A24 A17 D32 D17 D5 1 -0.21091 -0.21010 0.20321 0.20256 0.19463 RFO step: Lambda0=7.070319241D-04 Lambda=-1.30734996D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.03328695 RMS(Int)= 0.00100065 Iteration 2 RMS(Cart)= 0.00079055 RMS(Int)= 0.00052246 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00052246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58522 0.00272 0.00000 0.00280 0.00260 2.58781 R2 2.03654 0.00229 0.00000 -0.00156 -0.00173 2.03482 R3 2.05347 0.00010 0.00000 -0.00061 -0.00061 2.05286 R4 2.67636 0.00007 0.00000 0.00258 0.00250 2.67886 R5 2.05728 0.00012 0.00000 0.00076 0.00076 2.05803 R6 2.59442 0.00320 0.00000 0.00723 0.00735 2.60177 R7 2.05675 0.00013 0.00000 0.00037 0.00037 2.05712 R8 4.02789 0.01026 0.00000 0.02607 0.02602 4.05391 R9 2.05200 0.00043 0.00000 0.00122 0.00122 2.05322 R10 2.03954 -0.00140 0.00000 0.00081 0.00131 2.04085 R11 4.27992 0.01118 0.00000 0.16126 0.16144 4.44137 R12 2.59298 0.00259 0.00000 0.00877 0.00885 2.60183 R13 4.06400 0.00969 0.00000 0.17392 0.17344 4.23745 R14 2.04811 0.00112 0.00000 0.00210 0.00210 2.05021 R15 2.02881 0.00163 0.00000 0.00954 0.00979 2.03860 R16 4.20097 0.01245 0.00000 0.13966 0.13975 4.34072 R17 2.04732 0.00107 0.00000 0.00202 0.00202 2.04935 R18 2.04415 0.00037 0.00000 0.00207 0.00207 2.04622 A1 2.14687 -0.00116 0.00000 -0.01840 -0.01965 2.12722 A2 2.10982 0.00068 0.00000 0.00355 0.00323 2.11304 A3 2.01648 0.00030 0.00000 0.00602 0.00563 2.02211 A4 2.14369 0.00001 0.00000 0.00094 0.00013 2.14382 A5 2.06617 0.00035 0.00000 0.00302 0.00332 2.06949 A6 2.06214 -0.00049 0.00000 -0.00617 -0.00581 2.05632 A7 2.13365 -0.00036 0.00000 0.00462 0.00391 2.13756 A8 2.06173 0.00021 0.00000 -0.00528 -0.00542 2.05631 A9 2.07953 0.00005 0.00000 -0.00474 -0.00478 2.07475 A10 1.80740 0.00597 0.00000 0.01591 0.01596 1.82336 A11 2.11075 -0.00083 0.00000 -0.01248 -0.01337 2.09738 A12 2.11336 0.00010 0.00000 -0.00014 -0.00224 2.11112 A13 1.64320 0.00665 0.00000 0.02492 0.02483 1.66803 A14 1.81157 -0.00214 0.00000 0.00516 0.00509 1.81666 A15 2.02051 -0.00068 0.00000 -0.01550 -0.01765 2.00286 A16 1.51426 -0.00190 0.00000 0.00608 0.00664 1.52091 A17 1.81241 -0.00048 0.00000 0.06168 0.06117 1.87359 A18 1.96636 -0.00061 0.00000 -0.00757 -0.00788 1.95848 A19 1.55173 0.00128 0.00000 0.01002 0.01014 1.56187 A20 1.76380 0.00065 0.00000 0.00061 0.00080 1.76460 A21 2.08425 0.00115 0.00000 0.00442 0.00386 2.08811 A22 2.11433 0.00026 0.00000 -0.00843 -0.00952 2.10481 A23 1.23691 0.00241 0.00000 0.01891 0.01902 1.25593 A24 1.94467 -0.00097 0.00000 0.05536 0.05500 1.99967 A25 2.04446 -0.00201 0.00000 -0.01938 -0.02096 2.02350 A26 1.69099 -0.00135 0.00000 0.00662 0.00637 1.69736 A27 2.10348 0.00105 0.00000 0.00390 0.00376 2.10724 A28 2.10606 0.00067 0.00000 0.00109 0.00057 2.10663 A29 1.24781 0.00284 0.00000 0.01378 0.01383 1.26165 A30 1.96005 0.00018 0.00000 0.02210 0.02219 1.98224 A31 2.05004 -0.00207 0.00000 -0.01532 -0.01570 2.03434 A32 1.47418 0.00585 0.00000 -0.04519 -0.04579 1.42839 D1 0.27807 0.00152 0.00000 0.07538 0.07526 0.35334 D2 -3.02679 0.00056 0.00000 0.05875 0.05838 -2.96841 D3 -3.02197 0.00016 0.00000 0.00657 0.00686 -3.01512 D4 -0.04365 -0.00080 0.00000 -0.01006 -0.01003 -0.05368 D5 -1.52273 -0.00239 0.00000 -0.05605 -0.05543 -1.57815 D6 1.76951 -0.00113 0.00000 0.00943 0.00969 1.77920 D7 -0.02522 -0.00083 0.00000 0.01858 0.01826 -0.00696 D8 2.97723 -0.00173 0.00000 -0.02704 -0.02736 2.94986 D9 -3.00390 0.00005 0.00000 0.03436 0.03422 -2.96968 D10 -0.00145 -0.00085 0.00000 -0.01125 -0.01140 -0.01285 D11 1.05813 -0.00032 0.00000 -0.01653 -0.01617 1.04196 D12 3.07396 0.00112 0.00000 -0.00438 -0.00474 3.06922 D13 -0.37486 -0.00444 0.00000 -0.11622 -0.11639 -0.49125 D14 1.52574 -0.00059 0.00000 -0.02564 -0.02606 1.49968 D15 -1.94295 0.00058 0.00000 0.02956 0.02995 -1.91300 D16 0.07288 0.00202 0.00000 0.04172 0.04138 0.11427 D17 2.90724 -0.00354 0.00000 -0.07012 -0.07026 2.83698 D18 -1.47534 0.00031 0.00000 0.02045 0.02006 -1.45528 D19 -0.83691 0.00170 0.00000 -0.00554 -0.00622 -0.84313 D20 -2.95975 -0.00004 0.00000 -0.01346 -0.01345 -2.97320 D21 -3.05589 0.00075 0.00000 -0.00165 -0.00141 -3.05731 D22 1.10445 -0.00099 0.00000 -0.00957 -0.00864 1.09581 D23 -0.48210 0.00160 0.00000 0.02625 0.02654 -0.45556 D24 -1.74828 -0.00086 0.00000 0.00662 0.00693 -1.74135 D25 1.63091 0.00113 0.00000 0.05982 0.06003 1.69094 D26 0.00792 0.00029 0.00000 0.01415 0.01378 0.02170 D27 -1.25826 -0.00217 0.00000 -0.00549 -0.00583 -1.26409 D28 2.12093 -0.00018 0.00000 0.04771 0.04727 2.16820 D29 1.30206 0.00345 0.00000 0.03638 0.03627 1.33834 D30 0.03588 0.00099 0.00000 0.01675 0.01667 0.05255 D31 -2.86811 0.00298 0.00000 0.06994 0.06977 -2.79834 D32 -2.14869 0.00085 0.00000 -0.05465 -0.05443 -2.20312 D33 2.86831 -0.00161 0.00000 -0.07428 -0.07403 2.79428 D34 -0.03568 0.00038 0.00000 -0.02109 -0.02093 -0.05661 D35 1.98185 -0.00129 0.00000 0.00241 0.00209 1.98394 D36 -2.20809 0.00009 0.00000 0.00369 0.00347 -2.20462 D37 -0.23853 -0.00134 0.00000 -0.01313 -0.01333 -0.25186 Item Value Threshold Converged? Maximum Force 0.012445 0.000450 NO RMS Force 0.002971 0.000300 NO Maximum Displacement 0.156432 0.001800 NO RMS Displacement 0.033262 0.001200 NO Predicted change in Energy=-6.011685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018028 -0.041180 0.094525 2 6 0 -0.059892 -0.222558 1.449635 3 6 0 1.076968 -0.191322 2.295886 4 6 0 2.350450 0.016598 1.815690 5 6 0 2.258985 1.939314 0.868668 6 6 0 1.175835 2.053690 0.026429 7 1 0 -1.042711 -0.227854 1.918783 8 1 0 0.909267 -0.161856 3.371068 9 1 0 0.938628 -0.181651 -0.446047 10 1 0 -0.879041 0.045577 -0.511974 11 1 0 3.186751 0.100464 2.504226 12 1 0 2.619409 -0.273130 0.810676 13 1 0 3.246675 1.770591 0.452660 14 1 0 2.230743 2.363395 1.860194 15 1 0 1.290970 1.928812 -1.044653 16 1 0 0.260836 2.524569 0.363367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369413 0.000000 3 C 2.447424 1.417592 0.000000 4 C 2.899299 2.449681 1.376798 0.000000 5 C 3.089262 3.223105 2.823779 2.145239 0.000000 6 C 2.394501 2.955308 3.193789 2.954812 1.376830 7 H 2.118473 1.089064 2.153272 3.403516 4.086631 8 H 3.397735 2.152872 1.088581 2.127922 3.535344 9 H 1.076779 2.142971 2.745437 2.673574 2.823174 10 H 1.086324 2.142617 3.430185 3.981013 3.916582 11 H 3.983406 3.428877 2.140030 1.086515 2.630051 12 H 2.708110 2.754901 2.142817 1.079970 2.242360 13 H 3.719534 3.987479 3.457486 2.395320 1.084924 14 H 3.714253 3.478897 2.836830 2.350269 1.078780 15 H 2.607484 3.560153 3.962318 3.600086 2.144286 16 H 2.591196 2.971456 3.431729 3.572904 2.142535 6 7 8 9 10 6 C 0.000000 7 H 3.702484 0.000000 8 H 4.020735 2.433866 0.000000 9 H 2.297009 3.085491 3.817279 0.000000 10 H 2.923168 2.451557 4.280080 1.833002 0.000000 11 H 3.741437 4.282392 2.450951 3.719914 5.062720 12 H 2.848340 3.826366 3.081003 2.100654 3.753682 13 H 2.133118 4.954001 4.208911 3.153729 4.574683 14 H 2.138093 4.175344 3.225822 3.669546 4.546451 15 H 1.084467 4.345023 4.900529 2.221830 2.922202 16 H 1.082811 3.419705 4.084557 2.904854 2.865474 11 12 13 14 15 11 H 0.000000 12 H 1.824708 0.000000 13 H 2.646099 2.167587 0.000000 14 H 2.539604 2.864230 1.834308 0.000000 15 H 4.419433 3.171048 2.468150 3.083857 0.000000 16 H 4.361255 3.686472 3.080859 2.479315 1.843535 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808110 -1.348543 0.480370 2 6 0 -1.467674 -0.411380 -0.269293 3 6 0 -1.109562 0.960226 -0.273684 4 6 0 -0.072805 1.455962 0.484573 5 6 0 1.654447 0.386473 -0.204518 6 6 0 1.434159 -0.971032 -0.270197 7 1 0 -2.186262 -0.751427 -1.013644 8 1 0 -1.561854 1.600933 -1.028625 9 1 0 -0.208331 -1.076090 1.332126 10 1 0 -1.028783 -2.407023 0.375374 11 1 0 0.212941 2.500985 0.402168 12 1 0 0.215832 0.979823 1.409947 13 1 0 2.226344 0.797939 0.620522 14 1 0 1.605739 0.994340 -1.094402 15 1 0 1.784064 -1.628113 0.518396 16 1 0 1.157579 -1.441608 -1.205365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3784075 3.4866835 2.2562870 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9377655863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.539657431 A.U. after 13 cycles Convg = 0.3676D-08 -V/T = 2.0097 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 -0.000513072 0.002302018 0.000035558 2 6 0.001734773 -0.001163670 0.003933990 3 6 -0.003525524 -0.005975359 0.000466095 4 6 -0.001623882 -0.007582222 0.000437573 5 6 -0.000631948 0.008199081 -0.003280029 6 6 0.000925014 0.005066079 0.001549861 7 1 0.000117111 -0.000074650 0.000194878 8 1 -0.000010362 0.000828538 0.000079897 9 1 0.000333202 -0.007718751 -0.002201073 10 1 0.000062710 0.000181536 -0.000290377 11 1 0.000486370 0.000715444 0.000035685 12 1 0.000708494 -0.007763500 0.000779400 13 1 0.001386741 0.003578841 -0.000043958 14 1 0.000924644 0.006564153 0.000322063 15 1 -0.000257292 0.001805508 -0.000775599 16 1 -0.000116980 0.001036955 -0.001243964 ------------------------------------------------------------------- Cartesian Forces: Max 0.008199081 RMS 0.003007839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007323832 RMS 0.001755754 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00990 0.00276 0.00854 0.01119 0.01286 Eigenvalues --- 0.01521 0.01797 0.01920 0.02066 0.02171 Eigenvalues --- 0.02437 0.02530 0.03058 0.03566 0.04009 Eigenvalues --- 0.04890 0.06644 0.06812 0.07580 0.08952 Eigenvalues --- 0.09744 0.09897 0.10969 0.11416 0.12850 Eigenvalues --- 0.13595 0.16578 0.20497 0.28440 0.29382 Eigenvalues --- 0.34188 0.34789 0.35302 0.35385 0.36435 Eigenvalues --- 0.36487 0.39180 0.39393 0.39853 0.53044 Eigenvalues --- 0.56693 0.59230 Eigenvectors required to have negative eigenvalues: R8 D33 D13 D1 D31 1 0.46340 0.26312 0.26055 -0.24852 -0.24141 D5 A24 A17 D32 D17 1 0.20646 -0.20029 -0.19735 0.19492 0.18740 RFO step: Lambda0=1.897624051D-04 Lambda=-5.80987593D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.03028193 RMS(Int)= 0.00079019 Iteration 2 RMS(Cart)= 0.00091995 RMS(Int)= 0.00028165 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00028164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58781 0.00290 0.00000 0.00792 0.00780 2.59561 R2 2.03482 0.00216 0.00000 0.00174 0.00163 2.03645 R3 2.05286 0.00013 0.00000 -0.00002 -0.00002 2.05284 R4 2.67886 -0.00297 0.00000 -0.01474 -0.01477 2.66409 R5 2.05803 -0.00002 0.00000 0.00006 0.00006 2.05810 R6 2.60177 0.00228 0.00000 0.00847 0.00858 2.61035 R7 2.05712 0.00010 0.00000 0.00021 0.00021 2.05733 R8 4.05391 0.00657 0.00000 0.05653 0.05654 4.11045 R9 2.05322 0.00045 0.00000 0.00164 0.00164 2.05486 R10 2.04085 0.00022 0.00000 0.00539 0.00541 2.04626 R11 4.44137 0.00653 0.00000 0.15860 0.15859 4.59996 R12 2.60183 0.00043 0.00000 0.00655 0.00657 2.60841 R13 4.23745 0.00614 0.00000 0.15662 0.15664 4.39409 R14 2.05021 0.00072 0.00000 0.00254 0.00254 2.05275 R15 2.03860 0.00040 0.00000 0.00684 0.00689 2.04549 R16 4.34072 0.00732 0.00000 0.15618 0.15618 4.49690 R17 2.04935 0.00053 0.00000 0.00171 0.00171 2.05105 R18 2.04622 0.00016 0.00000 0.00126 0.00126 2.04747 A1 2.12722 0.00013 0.00000 -0.00773 -0.00929 2.11793 A2 2.11304 0.00004 0.00000 -0.00161 -0.00194 2.11110 A3 2.02211 -0.00034 0.00000 -0.00413 -0.00445 2.01766 A4 2.14382 -0.00035 0.00000 -0.00861 -0.00950 2.13433 A5 2.06949 0.00037 0.00000 0.00031 0.00057 2.07006 A6 2.05632 -0.00008 0.00000 0.00411 0.00439 2.06071 A7 2.13756 -0.00088 0.00000 -0.01203 -0.01280 2.12476 A8 2.05631 0.00042 0.00000 0.00487 0.00490 2.06121 A9 2.07475 0.00034 0.00000 0.00090 0.00093 2.07568 A10 1.82336 0.00311 0.00000 0.00719 0.00711 1.83046 A11 2.09738 -0.00056 0.00000 -0.00116 -0.00120 2.09618 A12 2.11112 -0.00022 0.00000 -0.00610 -0.00664 2.10448 A13 1.66803 0.00313 0.00000 0.00654 0.00657 1.67460 A14 1.81666 -0.00156 0.00000 -0.01843 -0.01849 1.79816 A15 2.00286 0.00005 0.00000 -0.00952 -0.00990 1.99296 A16 1.52091 -0.00109 0.00000 -0.00570 -0.00564 1.51527 A17 1.87359 -0.00048 0.00000 0.04036 0.04029 1.91388 A18 1.95848 -0.00053 0.00000 -0.01497 -0.01518 1.94329 A19 1.56187 0.00115 0.00000 0.00531 0.00556 1.56743 A20 1.76460 -0.00026 0.00000 -0.01554 -0.01518 1.74942 A21 2.08811 0.00008 0.00000 0.00181 0.00168 2.08979 A22 2.10481 0.00014 0.00000 -0.00976 -0.01025 2.09456 A23 1.25593 0.00177 0.00000 0.02090 0.02076 1.27669 A24 1.99967 -0.00040 0.00000 0.04401 0.04401 2.04368 A25 2.02350 -0.00061 0.00000 -0.01038 -0.01098 2.01252 A26 1.69736 -0.00130 0.00000 -0.00509 -0.00496 1.69240 A27 2.10724 0.00042 0.00000 0.00162 0.00178 2.10903 A28 2.10663 0.00045 0.00000 0.00021 -0.00028 2.10635 A29 1.26165 0.00147 0.00000 0.01012 0.01003 1.27168 A30 1.98224 0.00047 0.00000 0.02706 0.02711 2.00935 A31 2.03434 -0.00101 0.00000 -0.01111 -0.01136 2.02297 A32 1.42839 0.00167 0.00000 -0.07225 -0.07266 1.35573 D1 0.35334 0.00083 0.00000 0.08327 0.08307 0.43641 D2 -2.96841 0.00045 0.00000 0.05610 0.05598 -2.91243 D3 -3.01512 -0.00015 0.00000 0.01037 0.01035 -3.00477 D4 -0.05368 -0.00052 0.00000 -0.01679 -0.01674 -0.07042 D5 -1.57815 -0.00194 0.00000 -0.07095 -0.07071 -1.64887 D6 1.77920 -0.00106 0.00000 -0.00196 -0.00202 1.77718 D7 -0.00696 -0.00006 0.00000 0.01141 0.01142 0.00445 D8 2.94986 -0.00076 0.00000 -0.02775 -0.02775 2.92211 D9 -2.96968 0.00027 0.00000 0.03873 0.03873 -2.93095 D10 -0.01285 -0.00044 0.00000 -0.00042 -0.00044 -0.01330 D11 1.04196 -0.00004 0.00000 0.00017 0.00035 1.04231 D12 3.06922 0.00004 0.00000 -0.01872 -0.01870 3.05053 D13 -0.49125 -0.00200 0.00000 -0.06753 -0.06741 -0.55866 D14 1.49968 -0.00047 0.00000 -0.01580 -0.01585 1.48383 D15 -1.91300 0.00067 0.00000 0.03934 0.03945 -1.87355 D16 0.11427 0.00074 0.00000 0.02045 0.02040 0.13467 D17 2.83698 -0.00129 0.00000 -0.02836 -0.02831 2.80867 D18 -1.45528 0.00024 0.00000 0.02338 0.02325 -1.43203 D19 -0.84313 0.00007 0.00000 -0.02435 -0.02434 -0.86748 D20 -2.97320 -0.00044 0.00000 -0.02522 -0.02511 -2.99831 D21 -3.05731 -0.00006 0.00000 -0.01725 -0.01713 -3.07444 D22 1.09581 -0.00057 0.00000 -0.01812 -0.01790 1.07791 D23 -0.45556 0.00043 0.00000 0.02292 0.02277 -0.43279 D24 -1.74135 -0.00050 0.00000 0.01417 0.01406 -1.72729 D25 1.69094 0.00025 0.00000 0.05367 0.05351 1.74445 D26 0.02170 -0.00031 0.00000 0.00473 0.00470 0.02640 D27 -1.26409 -0.00125 0.00000 -0.00402 -0.00401 -1.26810 D28 2.16820 -0.00050 0.00000 0.03548 0.03544 2.20364 D29 1.33834 0.00159 0.00000 0.02056 0.02050 1.35883 D30 0.05255 0.00066 0.00000 0.01181 0.01179 0.06434 D31 -2.79834 0.00140 0.00000 0.05131 0.05124 -2.74711 D32 -2.20312 0.00035 0.00000 -0.03422 -0.03415 -2.23727 D33 2.79428 -0.00058 0.00000 -0.04298 -0.04286 2.75142 D34 -0.05661 0.00017 0.00000 -0.00347 -0.00341 -0.06003 D35 1.98394 -0.00089 0.00000 0.00618 0.00570 1.98963 D36 -2.20462 -0.00012 0.00000 0.00901 0.00863 -2.19599 D37 -0.25186 -0.00081 0.00000 -0.00437 -0.00465 -0.25650 Item Value Threshold Converged? Maximum Force 0.007324 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.144093 0.001800 NO RMS Displacement 0.030435 0.001200 NO Predicted change in Energy=-2.997364D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033310 -0.039880 0.101805 2 6 0 -0.058315 -0.235659 1.458229 3 6 0 1.073024 -0.221465 2.299267 4 6 0 2.343967 -0.003455 1.804024 5 6 0 2.252180 1.961525 0.875723 6 6 0 1.169813 2.065370 0.025458 7 1 0 -1.042878 -0.211704 1.923197 8 1 0 0.911758 -0.174446 3.374924 9 1 0 0.941333 -0.257902 -0.436032 10 1 0 -0.858643 0.070757 -0.508327 11 1 0 3.186742 0.086409 2.485243 12 1 0 2.611560 -0.334801 0.808468 13 1 0 3.246740 1.810319 0.465883 14 1 0 2.220016 2.427098 1.852380 15 1 0 1.289688 1.938779 -1.045819 16 1 0 0.261604 2.562513 0.344709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373539 0.000000 3 C 2.437789 1.409778 0.000000 4 C 2.870193 2.438124 1.381336 0.000000 5 C 3.086739 3.241191 2.860478 2.175158 0.000000 6 C 2.393647 2.975881 3.226328 2.970180 1.380309 7 H 2.122539 1.089098 2.149085 3.395333 4.083814 8 H 3.391619 2.149072 1.088694 2.132648 3.550367 9 H 1.077640 2.141965 2.738710 2.655179 2.892210 10 H 1.086316 2.145171 3.420426 3.950846 3.894588 11 H 3.954852 3.418900 2.144102 1.087384 2.641973 12 H 2.689559 2.749591 2.145325 1.082833 2.325250 13 H 3.725844 4.011753 3.494922 2.428043 1.086269 14 H 3.732583 3.526532 2.920648 2.434192 1.082428 15 H 2.609716 3.579881 3.987881 3.606297 2.149240 16 H 2.623656 3.028538 3.497032 3.612483 2.146056 6 7 8 9 10 6 C 0.000000 7 H 3.698984 0.000000 8 H 4.037609 2.435057 0.000000 9 H 2.379657 3.083049 3.811984 0.000000 10 H 2.894484 2.454799 4.274819 1.831163 0.000000 11 H 3.746309 4.277201 2.456649 3.700575 5.032578 12 H 2.907329 3.822656 3.082488 2.084311 3.733730 13 H 2.138375 4.961165 4.225393 3.225816 4.563915 14 H 2.138087 4.196996 3.285987 3.752477 4.539099 15 H 1.085371 4.345170 4.914419 2.306208 2.897193 16 H 1.083475 3.448127 4.134712 3.004385 2.862075 11 12 13 14 15 11 H 0.000000 12 H 1.822039 0.000000 13 H 2.655801 2.263262 0.000000 14 H 2.610345 2.978446 1.832198 0.000000 15 H 4.415709 3.217902 2.476247 3.082779 0.000000 16 H 4.389694 3.759228 3.080830 2.475235 1.838361 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732783 -1.371351 0.480987 2 6 0 -1.449396 -0.482392 -0.282443 3 6 0 -1.178136 0.901042 -0.281053 4 6 0 -0.167111 1.442537 0.488819 5 6 0 1.648428 0.468004 -0.207901 6 6 0 1.496459 -0.903126 -0.254398 7 1 0 -2.115801 -0.873189 -1.050113 8 1 0 -1.636853 1.514297 -1.054844 9 1 0 -0.226756 -1.058122 1.379393 10 1 0 -0.873455 -2.442861 0.370712 11 1 0 0.074847 2.499437 0.406220 12 1 0 0.097554 0.999884 1.440942 13 1 0 2.201254 0.921404 0.609895 14 1 0 1.615151 1.047665 -1.121431 15 1 0 1.871151 -1.531935 0.546998 16 1 0 1.288140 -1.404864 -1.191831 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3944277 3.4234828 2.2440352 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2484403179 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542663691 A.U. after 13 cycles Convg = 0.5361D-08 -V/T = 2.0100 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 -0.001779391 0.002324493 0.000050676 2 6 -0.001633344 0.000536258 0.000065309 3 6 0.001690248 -0.001899261 0.001083937 4 6 0.000492131 -0.005224608 0.001671464 5 6 -0.000475928 0.005090219 -0.001729475 6 6 0.000382222 0.001494518 0.000725504 7 1 0.000061690 -0.000196616 0.000181719 8 1 0.000050185 0.000319199 0.000023462 9 1 0.000969390 -0.004103536 -0.002272632 10 1 -0.000122932 -0.000352149 -0.000189063 11 1 -0.000128033 0.000124408 0.000246142 12 1 0.000030787 -0.003151589 0.000673683 13 1 0.000294780 0.001731657 -0.000043431 14 1 0.000341686 0.002632553 0.000000215 15 1 0.000110709 0.000742045 -0.000197160 16 1 -0.000284199 -0.000067590 -0.000290349 ------------------------------------------------------------------- Cartesian Forces: Max 0.005224608 RMS 0.001621611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003410953 RMS 0.000845602 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00779 0.00301 0.00807 0.01110 0.01404 Eigenvalues --- 0.01561 0.01575 0.01878 0.02045 0.02153 Eigenvalues --- 0.02459 0.02530 0.02987 0.03506 0.03826 Eigenvalues --- 0.04864 0.06606 0.06807 0.07576 0.08893 Eigenvalues --- 0.09676 0.09826 0.10849 0.11357 0.12720 Eigenvalues --- 0.13532 0.16515 0.20430 0.28517 0.29183 Eigenvalues --- 0.34088 0.34632 0.35299 0.35369 0.36432 Eigenvalues --- 0.36483 0.39180 0.39393 0.39851 0.53034 Eigenvalues --- 0.56662 0.59141 Eigenvectors required to have negative eigenvalues: R8 D33 D13 D31 R16 1 0.49576 0.26789 0.24674 -0.23158 0.23138 D1 D17 D32 R11 A17 1 -0.20689 0.18871 0.18869 0.18422 -0.17774 RFO step: Lambda0=9.929776692D-04 Lambda=-1.95420862D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03677357 RMS(Int)= 0.00240662 Iteration 2 RMS(Cart)= 0.00231913 RMS(Int)= 0.00120793 Iteration 3 RMS(Cart)= 0.00000583 RMS(Int)= 0.00120791 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59561 0.00162 0.00000 0.02558 0.02594 2.62156 R2 2.03645 0.00233 0.00000 0.00657 0.00669 2.04314 R3 2.05284 0.00017 0.00000 0.00132 0.00132 2.05416 R4 2.66409 0.00230 0.00000 -0.02032 -0.02004 2.64406 R5 2.05810 0.00002 0.00000 -0.00028 -0.00028 2.05782 R6 2.61035 0.00015 0.00000 0.02202 0.02196 2.63230 R7 2.05733 0.00003 0.00000 0.00004 0.00004 2.05737 R8 4.11045 0.00341 0.00000 -0.07198 -0.07237 4.03808 R9 2.05486 0.00006 0.00000 0.00105 0.00105 2.05591 R10 2.04626 -0.00022 0.00000 0.00178 0.00214 2.04840 R11 4.59996 0.00283 0.00000 0.07396 0.07390 4.67386 R12 2.60841 0.00064 0.00000 0.02715 0.02686 2.63526 R13 4.39409 0.00307 0.00000 0.07608 0.07607 4.47016 R14 2.05275 0.00004 0.00000 0.00108 0.00108 2.05383 R15 2.04549 0.00010 0.00000 0.00126 0.00145 2.04695 R16 4.49690 0.00288 0.00000 0.05391 0.05385 4.55075 R17 2.05105 0.00012 0.00000 0.00023 0.00023 2.05128 R18 2.04747 0.00012 0.00000 -0.00103 -0.00103 2.04644 A1 2.11793 -0.00043 0.00000 0.00041 -0.00367 2.11426 A2 2.11110 0.00030 0.00000 -0.01325 -0.01473 2.09638 A3 2.01766 0.00000 0.00000 -0.01814 -0.01934 1.99832 A4 2.13433 0.00045 0.00000 -0.01010 -0.01138 2.12295 A5 2.07006 0.00000 0.00000 -0.00146 -0.00120 2.06886 A6 2.06071 -0.00046 0.00000 0.00356 0.00377 2.06448 A7 2.12476 0.00043 0.00000 -0.01292 -0.01475 2.11001 A8 2.06121 -0.00023 0.00000 0.00481 0.00522 2.06644 A9 2.07568 -0.00030 0.00000 -0.00207 -0.00191 2.07377 A10 1.83046 -0.00021 0.00000 0.01733 0.01681 1.84727 A11 2.09618 -0.00016 0.00000 -0.01466 -0.01456 2.08161 A12 2.10448 0.00004 0.00000 -0.01045 -0.01226 2.09222 A13 1.67460 0.00006 0.00000 0.02364 0.02295 1.69755 A14 1.79816 0.00022 0.00000 -0.00204 -0.00264 1.79552 A15 1.99296 0.00012 0.00000 -0.01306 -0.01534 1.97762 A16 1.51527 0.00018 0.00000 -0.00460 -0.00381 1.51146 A17 1.91388 -0.00025 0.00000 0.06300 0.06281 1.97669 A18 1.94329 -0.00026 0.00000 -0.01143 -0.01199 1.93130 A19 1.56743 0.00072 0.00000 0.05689 0.05723 1.62466 A20 1.74942 -0.00004 0.00000 -0.00377 -0.00301 1.74641 A21 2.08979 -0.00014 0.00000 -0.01807 -0.01894 2.07085 A22 2.09456 0.00050 0.00000 -0.02088 -0.02373 2.07083 A23 1.27669 0.00094 0.00000 0.05248 0.05272 1.32941 A24 2.04368 -0.00060 0.00000 0.06819 0.06839 2.11207 A25 2.01252 -0.00053 0.00000 -0.01283 -0.01702 1.99550 A26 1.69240 0.00103 0.00000 0.01402 0.01468 1.70708 A27 2.10903 0.00021 0.00000 -0.02044 -0.02273 2.08630 A28 2.10635 -0.00012 0.00000 -0.01422 -0.01860 2.08775 A29 1.27168 -0.00012 0.00000 0.04284 0.04314 1.31481 A30 2.00935 -0.00064 0.00000 0.07335 0.07380 2.08315 A31 2.02297 -0.00019 0.00000 -0.00883 -0.01310 2.00987 A32 1.35573 -0.00062 0.00000 -0.12661 -0.12648 1.22926 D1 0.43641 0.00057 0.00000 0.15202 0.15135 0.58776 D2 -2.91243 0.00045 0.00000 0.10719 0.10720 -2.80523 D3 -3.00477 0.00001 0.00000 0.02488 0.02436 -2.98041 D4 -0.07042 -0.00011 0.00000 -0.01995 -0.01979 -0.09021 D5 -1.64887 0.00016 0.00000 -0.10697 -0.10747 -1.75633 D6 1.77718 0.00063 0.00000 0.01317 0.01230 1.78949 D7 0.00445 0.00019 0.00000 0.01553 0.01619 0.02064 D8 2.92211 -0.00036 0.00000 -0.03679 -0.03611 2.88599 D9 -2.93095 0.00026 0.00000 0.06069 0.06079 -2.87016 D10 -0.01330 -0.00029 0.00000 0.00837 0.00849 -0.00481 D11 1.04231 -0.00054 0.00000 -0.03846 -0.03715 1.00516 D12 3.05053 -0.00052 0.00000 -0.03611 -0.03610 3.01442 D13 -0.55866 -0.00051 0.00000 -0.13333 -0.13265 -0.69130 D14 1.48383 -0.00075 0.00000 -0.04298 -0.04310 1.44074 D15 -1.87355 0.00000 0.00000 0.01344 0.01450 -1.85905 D16 0.13467 0.00003 0.00000 0.01579 0.01554 0.15021 D17 2.80867 0.00004 0.00000 -0.08143 -0.08100 2.72767 D18 -1.43203 -0.00021 0.00000 0.00892 0.00855 -1.42348 D19 -0.86748 -0.00005 0.00000 0.00302 0.00337 -0.86411 D20 -2.99831 -0.00016 0.00000 -0.00046 0.00069 -2.99762 D21 -3.07444 0.00013 0.00000 0.01241 0.01323 -3.06121 D22 1.07791 0.00002 0.00000 0.00892 0.01055 1.08846 D23 -0.43279 0.00001 0.00000 -0.00796 -0.00768 -0.44047 D24 -1.72729 -0.00044 0.00000 -0.06696 -0.06622 -1.79351 D25 1.74445 -0.00005 0.00000 0.09007 0.08972 1.83417 D26 0.02640 -0.00039 0.00000 -0.01070 -0.01119 0.01521 D27 -1.26810 -0.00084 0.00000 -0.06970 -0.06974 -1.33783 D28 2.20364 -0.00045 0.00000 0.08732 0.08621 2.28985 D29 1.35883 0.00067 0.00000 0.04689 0.04648 1.40532 D30 0.06434 0.00022 0.00000 -0.01211 -0.01206 0.05228 D31 -2.74711 0.00061 0.00000 0.14491 0.14388 -2.60322 D32 -2.23727 0.00011 0.00000 -0.08498 -0.08428 -2.32155 D33 2.75142 -0.00034 0.00000 -0.14398 -0.14282 2.60860 D34 -0.06003 0.00005 0.00000 0.01304 0.01312 -0.04690 D35 1.98963 -0.00023 0.00000 0.00037 -0.00027 1.98937 D36 -2.19599 -0.00030 0.00000 -0.02666 -0.02814 -2.22412 D37 -0.25650 -0.00046 0.00000 -0.03103 -0.03182 -0.28833 Item Value Threshold Converged? Maximum Force 0.003411 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.152061 0.001800 NO RMS Displacement 0.037222 0.001200 NO Predicted change in Energy=-5.315509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063816 -0.000842 0.101135 2 6 0 -0.048534 -0.240228 1.462965 3 6 0 1.071824 -0.251396 2.301038 4 6 0 2.344967 0.003417 1.796556 5 6 0 2.236798 1.934712 0.888498 6 6 0 1.137285 2.015908 0.034585 7 1 0 -1.035035 -0.186548 1.920953 8 1 0 0.914033 -0.201432 3.377097 9 1 0 0.929369 -0.332703 -0.455320 10 1 0 -0.828136 0.151225 -0.501278 11 1 0 3.179732 0.106382 2.486615 12 1 0 2.633279 -0.396627 0.831244 13 1 0 3.229269 1.850563 0.453598 14 1 0 2.205405 2.472573 1.828198 15 1 0 1.286515 1.944672 -1.038237 16 1 0 0.261313 2.573784 0.341484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387268 0.000000 3 C 2.432783 1.399176 0.000000 4 C 2.842204 2.428887 1.392955 0.000000 5 C 3.014658 3.206731 2.851579 2.136861 0.000000 6 C 2.285618 2.921745 3.206519 2.934819 1.394521 7 H 2.133939 1.088952 2.141851 3.387621 4.033683 8 H 3.390432 2.142881 1.088714 2.141878 3.536374 9 H 1.081182 2.155148 2.761234 2.681015 2.942174 10 H 1.087016 2.149249 3.409535 3.920520 3.808692 11 H 3.925678 3.404365 2.146094 1.087941 2.604975 12 H 2.700342 2.759647 2.149308 1.083968 2.365506 13 H 3.684023 4.016744 3.533531 2.448975 1.086839 14 H 3.699585 3.545832 2.988074 2.473299 1.083197 15 H 2.564797 3.579407 4.002444 3.595114 2.148359 16 H 2.593352 3.045060 3.532481 3.614642 2.147133 6 7 8 9 10 6 C 0.000000 7 H 3.623282 0.000000 8 H 4.017316 2.432990 0.000000 9 H 2.408155 3.086570 3.834695 0.000000 10 H 2.761716 2.454404 4.266300 1.823492 0.000000 11 H 3.718915 4.262633 2.453793 3.729867 4.999253 12 H 2.948388 3.832509 3.078193 2.136035 3.749287 13 H 2.139932 4.948458 4.256507 3.298837 4.501342 14 H 2.136930 4.192848 3.349183 3.835661 4.474091 15 H 1.085491 4.323019 4.923380 2.377768 2.824275 16 H 1.082931 3.434337 4.164469 3.086885 2.786744 11 12 13 14 15 11 H 0.000000 12 H 1.814354 0.000000 13 H 2.679138 2.355353 0.000000 14 H 2.642288 3.067459 1.823382 0.000000 15 H 4.403199 3.284877 2.451269 3.056058 0.000000 16 H 4.382559 3.832679 3.056858 2.449501 1.830424 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603630 -1.390276 0.476760 2 6 0 -1.414744 -0.554130 -0.276542 3 6 0 -1.244111 0.834589 -0.270361 4 6 0 -0.230717 1.427356 0.479294 5 6 0 1.593204 0.555534 -0.213102 6 6 0 1.493275 -0.835070 -0.243506 7 1 0 -2.034005 -0.994478 -1.056559 8 1 0 -1.732872 1.419788 -1.047505 9 1 0 -0.215465 -1.077093 1.436030 10 1 0 -0.656016 -2.467598 0.341712 11 1 0 -0.045123 2.494089 0.373227 12 1 0 0.002713 1.047539 1.467341 13 1 0 2.182030 1.018582 0.574354 14 1 0 1.599041 1.096437 -1.151561 15 1 0 1.960163 -1.422397 0.540939 16 1 0 1.379878 -1.342884 -1.193246 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4257563 3.5028099 2.2844935 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0123120580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.544293035 A.U. after 13 cycles Convg = 0.9062D-08 -V/T = 2.0103 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 0.001781177 0.010584290 -0.003859919 2 6 0.001233996 0.001226809 0.003637390 3 6 -0.004089590 0.001563019 -0.000520518 4 6 0.005334674 0.006123993 -0.002430299 5 6 0.003611283 -0.005767208 0.005589008 6 6 -0.006633637 -0.006670205 -0.002666125 7 1 -0.000136918 -0.001009344 0.000104711 8 1 -0.000148537 -0.000609392 0.000039614 9 1 0.000830530 -0.002742777 -0.000561895 10 1 -0.000260508 -0.001188055 -0.000049804 11 1 0.000007179 -0.000838348 0.000390361 12 1 -0.000271604 -0.001407872 -0.000719981 13 1 0.000419179 0.000192780 0.000159873 14 1 0.000317014 0.000779576 0.001443905 15 1 -0.000454862 0.000038396 -0.000638684 16 1 -0.001539375 -0.000275663 0.000082362 ------------------------------------------------------------------- Cartesian Forces: Max 0.010584290 RMS 0.002999277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008974075 RMS 0.002005205 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03005 0.00302 0.00736 0.01105 0.01377 Eigenvalues --- 0.01533 0.01737 0.01856 0.02104 0.02134 Eigenvalues --- 0.02449 0.02508 0.03023 0.03468 0.04115 Eigenvalues --- 0.04814 0.06549 0.06785 0.07560 0.08762 Eigenvalues --- 0.09522 0.09640 0.10651 0.11253 0.12500 Eigenvalues --- 0.13392 0.16382 0.20117 0.28441 0.28850 Eigenvalues --- 0.33866 0.34359 0.35294 0.35342 0.36427 Eigenvalues --- 0.36474 0.39179 0.39393 0.39839 0.52942 Eigenvalues --- 0.56581 0.58972 Eigenvectors required to have negative eigenvalues: R8 D1 A32 D33 D5 1 0.43833 -0.28414 0.27832 0.25151 0.23727 D13 D31 D2 R16 D17 1 0.23580 -0.22504 -0.21284 0.18544 0.18182 RFO step: Lambda0=2.759764121D-03 Lambda=-1.60645172D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02920888 RMS(Int)= 0.00111833 Iteration 2 RMS(Cart)= 0.00106165 RMS(Int)= 0.00059819 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00059819 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62156 0.00319 0.00000 -0.01402 -0.01386 2.60769 R2 2.04314 0.00099 0.00000 0.00240 0.00248 2.04562 R3 2.05416 0.00008 0.00000 -0.00057 -0.00057 2.05359 R4 2.64406 -0.00134 0.00000 0.02207 0.02237 2.66643 R5 2.05782 0.00012 0.00000 0.00073 0.00073 2.05855 R6 2.63230 0.00247 0.00000 -0.01508 -0.01491 2.61739 R7 2.05737 0.00003 0.00000 0.00091 0.00091 2.05828 R8 4.03808 -0.00455 0.00000 0.17174 0.17163 4.20971 R9 2.05591 0.00017 0.00000 0.00044 0.00044 2.05635 R10 2.04840 0.00098 0.00000 -0.00175 -0.00167 2.04673 R11 4.67386 -0.00184 0.00000 0.06560 0.06579 4.73965 R12 2.63526 0.00777 0.00000 -0.01395 -0.01423 2.62103 R13 4.47016 0.00007 0.00000 0.04265 0.04281 4.51296 R14 2.05383 0.00030 0.00000 -0.00046 -0.00046 2.05336 R15 2.04695 0.00203 0.00000 0.00603 0.00592 2.05286 R16 4.55075 -0.00543 0.00000 0.07819 0.07773 4.62849 R17 2.05128 0.00057 0.00000 0.00117 0.00117 2.05245 R18 2.04644 0.00112 0.00000 0.00155 0.00155 2.04799 A1 2.11426 -0.00111 0.00000 -0.01594 -0.01658 2.09768 A2 2.09638 0.00012 0.00000 0.00169 0.00191 2.09828 A3 1.99832 -0.00012 0.00000 0.01088 0.01113 2.00944 A4 2.12295 0.00131 0.00000 0.01595 0.01592 2.13887 A5 2.06886 -0.00014 0.00000 0.00364 0.00348 2.07234 A6 2.06448 -0.00101 0.00000 -0.01188 -0.01220 2.05228 A7 2.11001 0.00038 0.00000 0.02914 0.02911 2.13912 A8 2.06644 -0.00040 0.00000 -0.01421 -0.01440 2.05203 A9 2.07377 -0.00015 0.00000 -0.00593 -0.00636 2.06741 A10 1.84727 -0.00531 0.00000 -0.05136 -0.05075 1.79652 A11 2.08161 0.00039 0.00000 0.00080 0.00089 2.08251 A12 2.09222 0.00024 0.00000 0.02360 0.02207 2.11429 A13 1.69755 -0.00493 0.00000 -0.04582 -0.04592 1.65164 A14 1.79552 0.00257 0.00000 0.04529 0.04471 1.84024 A15 1.97762 0.00000 0.00000 0.01180 0.01064 1.98826 A16 1.51146 0.00163 0.00000 0.04472 0.04492 1.55638 A17 1.97669 0.00255 0.00000 -0.06169 -0.06178 1.91491 A18 1.93130 -0.00108 0.00000 -0.00054 -0.00090 1.93040 A19 1.62466 0.00061 0.00000 -0.05472 -0.05395 1.57071 A20 1.74641 -0.00144 0.00000 0.00205 0.00336 1.74977 A21 2.07085 -0.00034 0.00000 0.02445 0.02309 2.09394 A22 2.07083 0.00119 0.00000 0.02267 0.02047 2.09130 A23 1.32941 0.00057 0.00000 -0.04663 -0.04686 1.28255 A24 2.11207 0.00089 0.00000 -0.05759 -0.05755 2.05453 A25 1.99550 -0.00104 0.00000 0.01149 0.00883 2.00433 A26 1.70708 0.00167 0.00000 0.01220 0.01209 1.71916 A27 2.08630 -0.00051 0.00000 0.01338 0.01300 2.09930 A28 2.08775 0.00085 0.00000 0.01289 0.01209 2.09984 A29 1.31481 -0.00145 0.00000 -0.03099 -0.03094 1.28388 A30 2.08315 -0.00089 0.00000 -0.04712 -0.04670 2.03645 A31 2.00987 -0.00033 0.00000 0.00470 0.00336 2.01323 A32 1.22926 -0.00897 0.00000 0.00289 0.00265 1.23191 D1 0.58776 0.00244 0.00000 -0.03218 -0.03225 0.55551 D2 -2.80523 0.00307 0.00000 0.00146 0.00194 -2.80329 D3 -2.98041 -0.00060 0.00000 -0.03877 -0.03909 -3.01950 D4 -0.09021 0.00003 0.00000 -0.00512 -0.00489 -0.09510 D5 -1.75633 -0.00110 0.00000 0.02509 0.02478 -1.73155 D6 1.78949 0.00170 0.00000 0.03299 0.03298 1.82246 D7 0.02064 0.00167 0.00000 -0.00038 0.00021 0.02085 D8 2.88599 0.00096 0.00000 0.03535 0.03594 2.92193 D9 -2.87016 0.00093 0.00000 -0.03608 -0.03574 -2.90590 D10 -0.00481 0.00022 0.00000 -0.00035 -0.00001 -0.00482 D11 1.00516 -0.00091 0.00000 0.00033 0.00098 1.00614 D12 3.01442 -0.00137 0.00000 0.02027 0.02058 3.03500 D13 -0.69130 -0.00015 0.00000 0.09479 0.09530 -0.59600 D14 1.44074 -0.00054 0.00000 -0.00572 -0.00544 1.43529 D15 -1.85905 -0.00016 0.00000 -0.03430 -0.03387 -1.89293 D16 0.15021 -0.00062 0.00000 -0.01436 -0.01428 0.13593 D17 2.72767 0.00060 0.00000 0.06016 0.06045 2.78812 D18 -1.42348 0.00021 0.00000 -0.04035 -0.04030 -1.46377 D19 -0.86411 -0.00104 0.00000 -0.00018 -0.00081 -0.86492 D20 -2.99762 -0.00063 0.00000 -0.00092 -0.00108 -2.99870 D21 -3.06121 -0.00023 0.00000 0.00059 0.00107 -3.06014 D22 1.08846 0.00018 0.00000 -0.00016 0.00080 1.08926 D23 -0.44047 -0.00080 0.00000 0.02090 0.02093 -0.41954 D24 -1.79351 -0.00005 0.00000 0.04961 0.04974 -1.74377 D25 1.83417 0.00003 0.00000 -0.02258 -0.02272 1.81145 D26 0.01521 -0.00081 0.00000 0.01498 0.01491 0.03012 D27 -1.33783 -0.00006 0.00000 0.04368 0.04372 -1.29411 D28 2.28985 0.00001 0.00000 -0.02850 -0.02874 2.26111 D29 1.40532 -0.00094 0.00000 -0.03525 -0.03560 1.36971 D30 0.05228 -0.00019 0.00000 -0.00655 -0.00679 0.04548 D31 -2.60322 -0.00011 0.00000 -0.07873 -0.07926 -2.68248 D32 -2.32155 -0.00162 0.00000 0.07484 0.07528 -2.24627 D33 2.60860 -0.00086 0.00000 0.10354 0.10409 2.71269 D34 -0.04690 -0.00079 0.00000 0.03135 0.03163 -0.01528 D35 1.98937 0.00218 0.00000 0.00691 0.00648 1.99585 D36 -2.22412 0.00126 0.00000 0.01760 0.01678 -2.20735 D37 -0.28833 0.00021 0.00000 0.01051 0.01075 -0.27758 Item Value Threshold Converged? Maximum Force 0.008974 0.000450 NO RMS Force 0.002005 0.000300 NO Maximum Displacement 0.134350 0.001800 NO RMS Displacement 0.029303 0.001200 NO Predicted change in Energy= 6.614424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043585 -0.002894 0.091175 2 6 0 -0.046546 -0.214631 1.451783 3 6 0 1.086245 -0.240985 2.292644 4 6 0 2.371070 -0.032396 1.819231 5 6 0 2.233696 1.980369 0.874519 6 6 0 1.141767 2.045808 0.021789 7 1 0 -1.025814 -0.162873 1.926137 8 1 0 0.916921 -0.203419 3.367943 9 1 0 0.912181 -0.345305 -0.456630 10 1 0 -0.857104 0.123091 -0.503664 11 1 0 3.195154 0.035287 2.526642 12 1 0 2.665780 -0.368000 0.832527 13 1 0 3.233691 1.857518 0.467577 14 1 0 2.192311 2.469219 1.843757 15 1 0 1.276310 1.932486 -1.049979 16 1 0 0.242652 2.570186 0.323681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379931 0.000000 3 C 2.447507 1.411013 0.000000 4 C 2.899006 2.452161 1.385065 0.000000 5 C 3.056721 3.217260 2.874393 2.227684 0.000000 6 C 2.325511 2.926868 3.223241 3.010135 1.386988 7 H 2.129857 1.089338 2.145046 3.401070 4.040271 8 H 3.397077 2.144776 1.089197 2.131269 3.566510 9 H 1.082495 2.139690 2.756753 2.721362 2.987828 10 H 1.086714 2.143557 3.424689 3.980091 3.860299 11 H 3.983133 3.424384 2.139762 1.088176 2.727134 12 H 2.749329 2.786344 2.154763 1.083083 2.388158 13 H 3.712087 4.002801 3.513703 2.478479 1.086594 14 H 3.714822 3.516984 2.961433 2.508113 1.086328 15 H 2.562721 3.552305 3.991644 3.645768 2.150016 16 H 2.591221 3.018518 3.534281 3.679710 2.148385 6 7 8 9 10 6 C 0.000000 7 H 3.633624 0.000000 8 H 4.038109 2.419642 0.000000 9 H 2.449289 3.076797 3.827206 0.000000 10 H 2.822841 2.452381 4.271196 1.830841 0.000000 11 H 3.812202 4.268073 2.440310 3.775808 5.060758 12 H 2.967555 3.855636 3.084465 2.176591 3.799644 13 H 2.147167 4.934852 4.245822 3.331065 4.548203 14 H 2.145340 4.158248 3.330579 3.853836 4.507065 15 H 1.086108 4.306689 4.920293 2.381803 2.850232 16 H 1.083752 3.412694 4.173135 3.091479 2.807532 11 12 13 14 15 11 H 0.000000 12 H 1.820138 0.000000 13 H 2.749866 2.325649 0.000000 14 H 2.719568 3.049028 1.830989 0.000000 15 H 4.480351 3.281264 2.477890 3.082344 0.000000 16 H 4.471691 3.842318 3.078135 2.474266 1.833589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578720 -1.425776 0.482049 2 6 0 -1.376701 -0.608143 -0.291845 3 6 0 -1.258276 0.797858 -0.282116 4 6 0 -0.316288 1.461324 0.486568 5 6 0 1.608011 0.590751 -0.221777 6 6 0 1.543541 -0.794718 -0.229130 7 1 0 -1.979237 -1.058201 -1.079915 8 1 0 -1.772384 1.352542 -1.065933 9 1 0 -0.220901 -1.083960 1.444817 10 1 0 -0.622817 -2.505012 0.362664 11 1 0 -0.203851 2.538346 0.379297 12 1 0 -0.017966 1.083118 1.456637 13 1 0 2.134838 1.105460 0.577105 14 1 0 1.550092 1.139254 -1.157672 15 1 0 1.981349 -1.367664 0.583081 16 1 0 1.421479 -1.331662 -1.162570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3109567 3.4570627 2.2421001 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6610509610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543589904 A.U. after 13 cycles Convg = 0.9091D-08 -V/T = 2.0103 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 0.001220513 -0.000093361 0.001361172 2 6 0.001358916 -0.000649630 0.002752411 3 6 -0.001494431 -0.000376749 -0.001482091 4 6 -0.001613092 -0.002445030 0.001073669 5 6 -0.000540571 0.002921933 0.000180602 6 6 0.001939636 -0.001051635 0.000502101 7 1 0.000046332 0.000515933 -0.000077253 8 1 0.000118602 0.000145875 -0.000087548 9 1 0.000609183 0.000414259 -0.001337547 10 1 0.000133568 0.000420507 -0.000391982 11 1 -0.000087302 0.001158401 -0.000382769 12 1 -0.000959168 -0.001051171 -0.000787973 13 1 -0.000335434 0.000457245 -0.000365827 14 1 -0.000091189 -0.000066856 -0.001396676 15 1 0.000238798 0.000431572 0.000080968 16 1 -0.000544359 -0.000731294 0.000358745 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921933 RMS 0.001043342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003294508 RMS 0.000723741 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03209 0.00297 0.00577 0.01104 0.01353 Eigenvalues --- 0.01502 0.01777 0.01941 0.02111 0.02179 Eigenvalues --- 0.02497 0.02568 0.03062 0.03504 0.04124 Eigenvalues --- 0.04883 0.06641 0.06861 0.07588 0.08949 Eigenvalues --- 0.09632 0.09735 0.10654 0.11392 0.12695 Eigenvalues --- 0.13478 0.16432 0.20204 0.28569 0.29152 Eigenvalues --- 0.33992 0.34521 0.35296 0.35346 0.36433 Eigenvalues --- 0.36475 0.39179 0.39393 0.39840 0.53102 Eigenvalues --- 0.56637 0.59064 Eigenvectors required to have negative eigenvalues: R8 D1 D33 A32 D13 1 0.46656 -0.26939 0.25492 0.25474 0.24440 D31 D5 D2 R16 D17 1 -0.23108 0.20949 -0.20460 0.19396 0.18931 RFO step: Lambda0=1.456522232D-08 Lambda=-5.87094445D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02793417 RMS(Int)= 0.00050352 Iteration 2 RMS(Cart)= 0.00062525 RMS(Int)= 0.00022835 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00022835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60769 0.00074 0.00000 0.00746 0.00743 2.61512 R2 2.04562 0.00071 0.00000 0.00395 0.00373 2.04935 R3 2.05359 0.00015 0.00000 0.00108 0.00108 2.05467 R4 2.66643 -0.00329 0.00000 -0.01468 -0.01461 2.65182 R5 2.05855 -0.00005 0.00000 -0.00064 -0.00064 2.05791 R6 2.61739 -0.00095 0.00000 0.00092 0.00102 2.61841 R7 2.05828 -0.00010 0.00000 -0.00038 -0.00038 2.05790 R8 4.20971 0.00092 0.00000 0.05755 0.05709 4.26680 R9 2.05635 -0.00024 0.00000 -0.00127 -0.00127 2.05509 R10 2.04673 0.00074 0.00000 0.00275 0.00278 2.04951 R11 4.73965 0.00035 0.00000 0.07482 0.07485 4.81449 R12 2.62103 -0.00268 0.00000 -0.00127 -0.00133 2.61970 R13 4.51296 0.00101 0.00000 0.06209 0.06225 4.57522 R14 2.05336 -0.00022 0.00000 -0.00065 -0.00065 2.05271 R15 2.05286 -0.00142 0.00000 -0.00334 -0.00326 2.04961 R16 4.62849 -0.00063 0.00000 0.01393 0.01418 4.64266 R17 2.05245 -0.00010 0.00000 0.00045 0.00045 2.05290 R18 2.04799 0.00020 0.00000 -0.00007 -0.00007 2.04792 A1 2.09768 0.00101 0.00000 0.00313 0.00229 2.09997 A2 2.09828 -0.00023 0.00000 -0.00200 -0.00190 2.09638 A3 2.00944 -0.00068 0.00000 -0.01280 -0.01253 1.99691 A4 2.13887 -0.00098 0.00000 -0.01886 -0.01932 2.11955 A5 2.07234 0.00037 0.00000 0.00056 0.00052 2.07286 A6 2.05228 0.00057 0.00000 0.01210 0.01208 2.06436 A7 2.13912 -0.00091 0.00000 -0.01772 -0.01787 2.12125 A8 2.05203 0.00060 0.00000 0.01382 0.01387 2.06591 A9 2.06741 0.00026 0.00000 0.00558 0.00566 2.07307 A10 1.79652 0.00059 0.00000 -0.01023 -0.01067 1.78585 A11 2.08251 0.00001 0.00000 0.01520 0.01505 2.09755 A12 2.11429 -0.00048 0.00000 -0.00882 -0.00891 2.10538 A13 1.65164 0.00024 0.00000 -0.02589 -0.02592 1.62572 A14 1.84024 -0.00106 0.00000 -0.02403 -0.02383 1.81641 A15 1.98826 0.00069 0.00000 0.00659 0.00649 1.99476 A16 1.55638 -0.00048 0.00000 -0.00086 -0.00063 1.55575 A17 1.91491 -0.00023 0.00000 0.00315 0.00271 1.91761 A18 1.93040 -0.00074 0.00000 -0.02988 -0.03031 1.90009 A19 1.57071 0.00079 0.00000 -0.01645 -0.01623 1.55448 A20 1.74977 -0.00128 0.00000 -0.04625 -0.04630 1.70348 A21 2.09394 -0.00064 0.00000 0.00762 0.00717 2.10111 A22 2.09130 0.00006 0.00000 -0.00047 -0.00067 2.09063 A23 1.28255 0.00103 0.00000 0.00579 0.00615 1.28870 A24 2.05453 0.00036 0.00000 0.01456 0.01401 2.06854 A25 2.00433 0.00059 0.00000 0.00901 0.00897 2.01330 A26 1.71916 -0.00046 0.00000 0.01140 0.01156 1.73072 A27 2.09930 -0.00020 0.00000 -0.00521 -0.00522 2.09408 A28 2.09984 0.00022 0.00000 -0.00485 -0.00528 2.09456 A29 1.28388 0.00003 0.00000 0.01224 0.01212 1.29600 A30 2.03645 0.00016 0.00000 0.00821 0.00836 2.04481 A31 2.01323 0.00006 0.00000 -0.00334 -0.00355 2.00968 A32 1.23191 -0.00076 0.00000 -0.04890 -0.04870 1.18321 D1 0.55551 -0.00011 0.00000 0.04977 0.04955 0.60506 D2 -2.80329 -0.00024 0.00000 0.01760 0.01758 -2.78570 D3 -3.01950 -0.00002 0.00000 0.01582 0.01554 -3.00396 D4 -0.09510 -0.00015 0.00000 -0.01636 -0.01643 -0.11153 D5 -1.73155 -0.00103 0.00000 -0.05230 -0.05252 -1.78407 D6 1.82246 -0.00119 0.00000 -0.02232 -0.02261 1.79985 D7 0.02085 0.00026 0.00000 -0.01417 -0.01424 0.00661 D8 2.92193 0.00005 0.00000 -0.00509 -0.00515 2.91678 D9 -2.90590 0.00042 0.00000 0.01896 0.01892 -2.88698 D10 -0.00482 0.00021 0.00000 0.02805 0.02800 0.02319 D11 1.00614 0.00037 0.00000 0.02157 0.02166 1.02780 D12 3.03500 -0.00053 0.00000 -0.00828 -0.00851 3.02649 D13 -0.59600 0.00018 0.00000 0.02391 0.02389 -0.57211 D14 1.43529 -0.00011 0.00000 0.00584 0.00586 1.44115 D15 -1.89293 0.00054 0.00000 0.01138 0.01148 -1.88144 D16 0.13593 -0.00036 0.00000 -0.01848 -0.01870 0.11724 D17 2.78812 0.00035 0.00000 0.01371 0.01371 2.80183 D18 -1.46377 0.00006 0.00000 -0.00435 -0.00432 -1.46810 D19 -0.86492 -0.00095 0.00000 -0.04570 -0.04538 -0.91030 D20 -2.99870 -0.00043 0.00000 -0.03965 -0.03984 -3.03854 D21 -3.06014 -0.00075 0.00000 -0.04633 -0.04616 -3.10630 D22 1.08926 -0.00023 0.00000 -0.04027 -0.04061 1.04865 D23 -0.41954 -0.00049 0.00000 0.01993 0.01967 -0.39988 D24 -1.74377 -0.00026 0.00000 -0.00064 -0.00071 -1.74448 D25 1.81145 -0.00052 0.00000 0.03746 0.03730 1.84875 D26 0.03012 -0.00077 0.00000 0.00128 0.00127 0.03139 D27 -1.29411 -0.00054 0.00000 -0.01929 -0.01910 -1.31322 D28 2.26111 -0.00080 0.00000 0.01880 0.01891 2.28002 D29 1.36971 -0.00031 0.00000 -0.01708 -0.01741 1.35230 D30 0.04548 -0.00009 0.00000 -0.03765 -0.03779 0.00770 D31 -2.68248 -0.00035 0.00000 0.00044 0.00023 -2.68225 D32 -2.24627 -0.00013 0.00000 0.02374 0.02354 -2.22273 D33 2.71269 0.00010 0.00000 0.00317 0.00316 2.71585 D34 -0.01528 -0.00016 0.00000 0.04127 0.04118 0.02590 D35 1.99585 -0.00006 0.00000 -0.00236 -0.00276 1.99308 D36 -2.20735 -0.00015 0.00000 -0.01062 -0.01080 -2.21815 D37 -0.27758 -0.00009 0.00000 -0.01021 -0.01053 -0.28811 Item Value Threshold Converged? Maximum Force 0.003295 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.086884 0.001800 NO RMS Displacement 0.028138 0.001200 NO Predicted change in Energy=-3.077261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077473 0.009259 0.104456 2 6 0 -0.041753 -0.210449 1.465553 3 6 0 1.083947 -0.245951 2.302656 4 6 0 2.363141 -0.055108 1.805522 5 6 0 2.219030 1.999561 0.880505 6 6 0 1.132324 2.028696 0.020268 7 1 0 -1.024743 -0.124143 1.926207 8 1 0 0.929063 -0.208012 3.379912 9 1 0 0.932708 -0.376420 -0.439504 10 1 0 -0.811127 0.160169 -0.503658 11 1 0 3.208468 0.019762 2.485583 12 1 0 2.622648 -0.386495 0.805975 13 1 0 3.225229 1.875129 0.490608 14 1 0 2.152734 2.483539 1.848874 15 1 0 1.284002 1.919564 -1.049888 16 1 0 0.228756 2.554359 0.306059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383861 0.000000 3 C 2.431091 1.403282 0.000000 4 C 2.849920 2.433767 1.385605 0.000000 5 C 3.024868 3.215209 2.890199 2.257895 0.000000 6 C 2.279896 2.912229 3.222678 3.007371 1.386285 7 H 2.133414 1.089000 2.145489 3.390736 4.015679 8 H 3.391316 2.146453 1.088994 2.135103 3.575532 9 H 1.084467 2.146245 2.749426 2.681328 3.007048 10 H 1.087284 2.146413 3.410519 3.931238 3.805408 11 H 3.933574 3.414292 2.148873 1.087505 2.734020 12 H 2.669582 2.750467 2.151142 1.084552 2.421100 13 H 3.679532 3.996664 3.516758 2.489580 1.086250 14 H 3.670390 3.495751 2.966199 2.547720 1.084605 15 H 2.537221 3.552749 3.996127 3.635552 2.146415 16 H 2.557550 3.010276 3.543936 3.689621 2.144524 6 7 8 9 10 6 C 0.000000 7 H 3.594477 0.000000 8 H 4.041211 2.436729 0.000000 9 H 2.456790 3.080885 3.823129 0.000000 10 H 2.746433 2.455751 4.271526 1.825652 0.000000 11 H 3.797889 4.272433 2.459144 3.727221 5.011229 12 H 2.944750 3.824554 3.086298 2.099338 3.715481 13 H 2.150594 4.911242 4.237916 3.345181 4.496868 14 H 2.142876 4.111246 3.329549 3.860635 4.440375 15 H 1.086347 4.285346 4.927037 2.401566 2.789876 16 H 1.083713 3.372019 4.191622 3.104976 2.732973 11 12 13 14 15 11 H 0.000000 12 H 1.824640 0.000000 13 H 2.724443 2.361674 0.000000 14 H 2.755025 3.089587 1.834474 0.000000 15 H 4.451109 3.248709 2.478602 3.078244 0.000000 16 H 4.478078 3.824821 3.078029 2.467182 1.831694 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473666 1.424244 0.486831 2 6 0 1.335939 0.681610 -0.300603 3 6 0 1.311119 -0.721420 -0.290990 4 6 0 0.417845 -1.425096 0.500720 5 6 0 -1.578296 -0.675354 -0.241844 6 6 0 -1.574878 0.710662 -0.214732 7 1 0 1.876104 1.182585 -1.102579 8 1 0 1.850913 -1.253831 -1.072699 9 1 0 0.180633 1.064749 1.467118 10 1 0 0.421383 2.503966 0.369987 11 1 0 0.343561 -2.506477 0.412615 12 1 0 0.104067 -1.033186 1.462076 13 1 0 -2.064308 -1.239164 0.549262 14 1 0 -1.476141 -1.195971 -1.187829 15 1 0 -2.054016 1.238793 0.604813 16 1 0 -1.494567 1.270660 -1.139063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3690708 3.4523604 2.2673020 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2115428884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543700217 A.U. after 14 cycles Convg = 0.6247D-08 -V/T = 2.0103 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 -0.001602942 0.001015704 -0.000957127 2 6 -0.001347396 0.001256645 -0.001487159 3 6 0.003121008 -0.000960951 0.000786262 4 6 -0.000147036 0.000719321 0.001250206 5 6 0.000475907 -0.001920039 0.000869359 6 6 0.000105032 -0.001916068 -0.001002193 7 1 0.000019468 -0.000201994 0.000199768 8 1 -0.000061203 0.000249262 -0.000071916 9 1 0.000260391 0.001348231 -0.000244041 10 1 -0.000188415 -0.000574722 0.000076645 11 1 -0.000305205 -0.000221400 0.000298064 12 1 -0.000100197 -0.000019323 0.000562045 13 1 -0.000246995 0.001207293 -0.000371126 14 1 0.000557255 0.000055180 -0.000161844 15 1 0.000062864 0.000309711 -0.000034246 16 1 -0.000602536 -0.000346850 0.000287304 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121008 RMS 0.000896203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003086324 RMS 0.000621034 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03204 0.00099 0.00458 0.01095 0.01421 Eigenvalues --- 0.01535 0.01759 0.02018 0.02160 0.02232 Eigenvalues --- 0.02496 0.02732 0.03067 0.03653 0.04114 Eigenvalues --- 0.04884 0.06632 0.06867 0.07583 0.09000 Eigenvalues --- 0.09594 0.09808 0.10682 0.11355 0.12728 Eigenvalues --- 0.13401 0.16405 0.20131 0.28821 0.29128 Eigenvalues --- 0.33948 0.34449 0.35295 0.35342 0.36433 Eigenvalues --- 0.36472 0.39182 0.39394 0.39843 0.53180 Eigenvalues --- 0.56613 0.59044 Eigenvectors required to have negative eigenvalues: R8 D1 A32 D33 D13 1 0.47132 -0.26777 0.25759 0.24978 0.24056 D31 D5 D2 D17 R16 1 -0.22779 0.21459 -0.20517 0.18856 0.18591 RFO step: Lambda0=4.787601029D-08 Lambda=-4.04939818D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03427907 RMS(Int)= 0.00074861 Iteration 2 RMS(Cart)= 0.00091274 RMS(Int)= 0.00035002 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00035002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61512 0.00053 0.00000 0.00401 0.00433 2.61945 R2 2.04935 0.00065 0.00000 0.00924 0.00978 2.05912 R3 2.05467 0.00003 0.00000 0.00115 0.00115 2.05582 R4 2.65182 0.00309 0.00000 0.01286 0.01284 2.66466 R5 2.05791 0.00005 0.00000 0.00042 0.00042 2.05833 R6 2.61841 -0.00110 0.00000 -0.00390 -0.00425 2.61416 R7 2.05790 -0.00005 0.00000 0.00030 0.00030 2.05820 R8 4.26680 -0.00010 0.00000 0.05059 0.05055 4.31735 R9 2.05509 -0.00006 0.00000 -0.00003 -0.00003 2.05505 R10 2.04951 -0.00023 0.00000 0.00005 -0.00020 2.04931 R11 4.81449 -0.00038 0.00000 0.07656 0.07685 4.89135 R12 2.61970 0.00148 0.00000 0.00236 0.00234 2.62204 R13 4.57522 -0.00004 0.00000 0.05117 0.05125 4.62647 R14 2.05271 -0.00024 0.00000 -0.00014 -0.00014 2.05258 R15 2.04961 0.00012 0.00000 0.00073 0.00055 2.05016 R16 4.64266 -0.00170 0.00000 -0.05519 -0.05556 4.58710 R17 2.05290 0.00001 0.00000 0.00083 0.00083 2.05373 R18 2.04792 0.00041 0.00000 0.00051 0.00051 2.04843 A1 2.09997 -0.00053 0.00000 0.00889 0.00975 2.10972 A2 2.09638 0.00029 0.00000 -0.01175 -0.01218 2.08420 A3 1.99691 0.00020 0.00000 -0.00977 -0.01045 1.98646 A4 2.11955 0.00109 0.00000 0.01961 0.01968 2.13923 A5 2.07286 -0.00034 0.00000 -0.00430 -0.00433 2.06853 A6 2.06436 -0.00073 0.00000 -0.01368 -0.01378 2.05059 A7 2.12125 0.00072 0.00000 0.01655 0.01592 2.13717 A8 2.06591 -0.00051 0.00000 -0.01205 -0.01172 2.05419 A9 2.07307 -0.00027 0.00000 -0.00452 -0.00422 2.06885 A10 1.78585 -0.00086 0.00000 -0.02561 -0.02561 1.76024 A11 2.09755 0.00004 0.00000 0.00010 0.00046 2.09802 A12 2.10538 0.00010 0.00000 0.00415 0.00376 2.10914 A13 1.62572 -0.00049 0.00000 -0.02964 -0.02940 1.59632 A14 1.81641 0.00073 0.00000 0.01603 0.01602 1.83243 A15 1.99476 -0.00010 0.00000 -0.00050 -0.00057 1.99419 A16 1.55575 0.00035 0.00000 0.02597 0.02583 1.58158 A17 1.91761 0.00006 0.00000 -0.00279 -0.00284 1.91478 A18 1.90009 0.00010 0.00000 -0.00902 -0.00920 1.89089 A19 1.55448 0.00066 0.00000 0.00222 0.00206 1.55654 A20 1.70348 0.00028 0.00000 -0.01682 -0.01675 1.68673 A21 2.10111 -0.00029 0.00000 -0.00328 -0.00303 2.09807 A22 2.09063 0.00051 0.00000 0.00383 0.00375 2.09439 A23 1.28870 0.00046 0.00000 0.01393 0.01372 1.30242 A24 2.06854 -0.00032 0.00000 0.01322 0.01333 2.08187 A25 2.01330 -0.00049 0.00000 -0.00475 -0.00493 2.00838 A26 1.73072 0.00148 0.00000 0.05636 0.05624 1.78697 A27 2.09408 0.00026 0.00000 -0.01672 -0.01773 2.07635 A28 2.09456 -0.00041 0.00000 -0.00346 -0.00375 2.09081 A29 1.29600 -0.00051 0.00000 0.01482 0.01633 1.31232 A30 2.04481 -0.00086 0.00000 -0.02412 -0.02462 2.02019 A31 2.00968 0.00009 0.00000 -0.00423 -0.00476 2.00491 A32 1.18321 -0.00032 0.00000 0.00445 0.00404 1.18726 D1 0.60506 0.00007 0.00000 0.01727 0.01738 0.62244 D2 -2.78570 0.00005 0.00000 0.02278 0.02279 -2.76291 D3 -3.00396 0.00002 0.00000 -0.01620 -0.01586 -3.01981 D4 -0.11153 -0.00001 0.00000 -0.01068 -0.01045 -0.12198 D5 -1.78407 0.00126 0.00000 0.00167 0.00224 -1.78183 D6 1.79985 0.00127 0.00000 0.03420 0.03457 1.83442 D7 0.00661 -0.00002 0.00000 -0.00881 -0.00886 -0.00225 D8 2.91678 -0.00035 0.00000 -0.00966 -0.00970 2.90708 D9 -2.88698 -0.00004 0.00000 -0.01557 -0.01546 -2.90244 D10 0.02319 -0.00038 0.00000 -0.01642 -0.01630 0.00688 D11 1.02780 -0.00067 0.00000 -0.00790 -0.00798 1.01983 D12 3.02649 -0.00036 0.00000 -0.00654 -0.00640 3.02009 D13 -0.57211 -0.00026 0.00000 0.00279 0.00281 -0.56930 D14 1.44115 -0.00049 0.00000 -0.01936 -0.01921 1.42194 D15 -1.88144 -0.00031 0.00000 -0.00610 -0.00620 -1.88764 D16 0.11724 0.00000 0.00000 -0.00473 -0.00462 0.11262 D17 2.80183 0.00010 0.00000 0.00459 0.00459 2.80642 D18 -1.46810 -0.00013 0.00000 -0.01756 -0.01743 -1.48553 D19 -0.91030 0.00034 0.00000 -0.03231 -0.03176 -0.94206 D20 -3.03854 0.00038 0.00000 -0.02791 -0.02755 -3.06609 D21 -3.10630 0.00037 0.00000 -0.02769 -0.02737 -3.13367 D22 1.04865 0.00040 0.00000 -0.02329 -0.02315 1.02549 D23 -0.39988 -0.00020 0.00000 0.03439 0.03468 -0.36519 D24 -1.74448 -0.00044 0.00000 -0.01346 -0.01301 -1.75749 D25 1.84875 -0.00032 0.00000 0.04893 0.04909 1.89784 D26 0.03139 -0.00014 0.00000 0.02314 0.02347 0.05487 D27 -1.31322 -0.00039 0.00000 -0.02471 -0.02421 -1.33743 D28 2.28002 -0.00027 0.00000 0.03769 0.03788 2.31790 D29 1.35230 0.00055 0.00000 0.02972 0.02985 1.38216 D30 0.00770 0.00031 0.00000 -0.01812 -0.01783 -0.01014 D31 -2.68225 0.00043 0.00000 0.04427 0.04426 -2.63799 D32 -2.22273 -0.00028 0.00000 0.01753 0.01773 -2.20500 D33 2.71585 -0.00053 0.00000 -0.03032 -0.02996 2.68589 D34 0.02590 -0.00041 0.00000 0.03208 0.03213 0.05803 D35 1.99308 -0.00014 0.00000 -0.05827 -0.05867 1.93442 D36 -2.21815 -0.00023 0.00000 -0.08835 -0.08767 -2.30582 D37 -0.28811 -0.00026 0.00000 -0.08395 -0.08345 -0.37157 Item Value Threshold Converged? Maximum Force 0.003086 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.114652 0.001800 NO RMS Displacement 0.033934 0.001200 NO Predicted change in Energy=-2.168009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048574 0.029826 0.102070 2 6 0 -0.035627 -0.204202 1.465727 3 6 0 1.100750 -0.252678 2.299158 4 6 0 2.384215 -0.072548 1.815481 5 6 0 2.207425 2.009268 0.891152 6 6 0 1.141992 2.003273 0.002309 7 1 0 -1.009500 -0.127130 1.947434 8 1 0 0.940721 -0.217034 3.375898 9 1 0 0.881296 -0.360978 -0.482021 10 1 0 -0.863973 0.170169 -0.473318 11 1 0 3.223667 -0.004487 2.503461 12 1 0 2.652405 -0.397004 0.816067 13 1 0 3.225586 1.915954 0.524519 14 1 0 2.108476 2.500835 1.853219 15 1 0 1.344673 1.913676 -1.061643 16 1 0 0.231220 2.536519 0.249619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386152 0.000000 3 C 2.452362 1.410075 0.000000 4 C 2.898530 2.448530 1.383356 0.000000 5 C 3.033394 3.203260 2.885067 2.284644 0.000000 6 C 2.258320 2.898504 3.219710 3.023201 1.387525 7 H 2.132960 1.089224 2.143041 3.396718 4.003565 8 H 3.402178 2.145268 1.089151 2.130600 3.568603 9 H 1.089641 2.158483 2.791925 2.760520 3.043401 10 H 1.087892 2.141542 3.424260 3.980984 3.831128 11 H 3.981089 3.426336 2.147118 1.087487 2.772633 12 H 2.733480 2.772138 2.151284 1.084447 2.448222 13 H 3.718784 4.002056 3.516709 2.515677 1.086177 14 H 3.662732 3.473407 2.965840 2.588390 1.084897 15 H 2.565734 3.574666 4.005942 3.647407 2.137028 16 H 2.517666 3.010262 3.568797 3.727538 2.143582 6 7 8 9 10 6 C 0.000000 7 H 3.598756 0.000000 8 H 4.043684 2.419081 0.000000 9 H 2.427390 3.087401 3.861061 0.000000 10 H 2.758692 2.443277 4.268877 1.824323 0.000000 11 H 3.823641 4.271288 2.453195 3.811416 5.059695 12 H 2.950403 3.842183 3.084638 2.196169 3.788022 13 H 2.149813 4.912722 4.230912 3.419538 4.557185 14 H 2.146515 4.078829 3.327013 3.892209 4.436240 15 H 1.086785 4.331462 4.939117 2.392641 2.874727 16 H 1.083982 3.393669 4.225999 3.058331 2.705863 11 12 13 14 15 11 H 0.000000 12 H 1.824201 0.000000 13 H 2.757591 2.400690 0.000000 14 H 2.818351 3.125542 1.831793 0.000000 15 H 4.463175 3.251953 2.460437 3.069947 0.000000 16 H 4.526726 3.845589 3.070325 2.469189 1.829514 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426043 1.461006 0.466808 2 6 0 1.309023 0.716096 -0.299269 3 6 0 1.328024 -0.693719 -0.279966 4 6 0 0.467462 -1.436937 0.507900 5 6 0 -1.556936 -0.714307 -0.266192 6 6 0 -1.586823 0.670453 -0.183886 7 1 0 1.849876 1.215261 -1.102214 8 1 0 1.886863 -1.203232 -1.063768 9 1 0 0.135065 1.131377 1.463800 10 1 0 0.376891 2.538983 0.328757 11 1 0 0.435121 -2.519694 0.411881 12 1 0 0.133145 -1.064781 1.470063 13 1 0 -2.045344 -1.317641 0.493561 14 1 0 -1.436003 -1.197949 -1.229762 15 1 0 -2.112962 1.137224 0.644609 16 1 0 -1.543406 1.264900 -1.089295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3002319 3.4682473 2.2497145 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6403167577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543485257 A.U. after 12 cycles Convg = 0.6349D-08 -V/T = 2.0104 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 0.003554506 -0.002608702 -0.000865530 2 6 0.002539800 -0.000011869 0.001366403 3 6 -0.002782417 -0.000774404 -0.001714977 4 6 -0.000704226 0.001682376 -0.001070143 5 6 0.000820257 -0.001840341 0.000099870 6 6 0.000449584 0.002473520 -0.000625090 7 1 -0.000014387 0.000248715 -0.000163632 8 1 -0.000033575 0.000044305 -0.000018612 9 1 -0.001604262 0.001748882 0.002717391 10 1 0.000315756 0.000989990 0.000023706 11 1 -0.000404543 0.000258117 0.000302394 12 1 -0.000554933 0.000438174 -0.000235251 13 1 -0.000194405 0.000293043 -0.000386156 14 1 0.000013327 -0.001201202 0.000332546 15 1 -0.001052042 -0.001472975 -0.000148992 16 1 -0.000348442 -0.000267628 0.000386074 ------------------------------------------------------------------- Cartesian Forces: Max 0.003554506 RMS 0.001254783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004252269 RMS 0.000819160 Search for a saddle point. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03199 0.00010 0.00471 0.01132 0.01447 Eigenvalues --- 0.01616 0.01820 0.02018 0.02163 0.02260 Eigenvalues --- 0.02501 0.03015 0.03077 0.03668 0.04116 Eigenvalues --- 0.04890 0.06633 0.06881 0.07565 0.09052 Eigenvalues --- 0.09593 0.09821 0.10766 0.11410 0.12753 Eigenvalues --- 0.13419 0.16385 0.20200 0.29052 0.29400 Eigenvalues --- 0.33977 0.34468 0.35295 0.35346 0.36435 Eigenvalues --- 0.36476 0.39182 0.39394 0.39845 0.53223 Eigenvalues --- 0.56701 0.59075 Eigenvectors required to have negative eigenvalues: R8 D1 D33 A32 D13 1 0.45812 -0.27526 0.26668 0.25176 0.24310 D31 D2 D5 R16 D17 1 -0.23658 -0.21140 0.20562 0.19009 0.18936 RFO step: Lambda0=1.483075424D-05 Lambda=-8.73126116D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.06716026 RMS(Int)= 0.00268970 Iteration 2 RMS(Cart)= 0.00360160 RMS(Int)= 0.00089092 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00089092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61945 -0.00108 0.00000 -0.00733 -0.00659 2.61285 R2 2.05912 -0.00360 0.00000 0.00206 0.00223 2.06135 R3 2.05582 -0.00015 0.00000 -0.00132 -0.00132 2.05450 R4 2.66466 -0.00425 0.00000 0.00738 0.00809 2.67274 R5 2.05833 -0.00004 0.00000 0.00025 0.00025 2.05858 R6 2.61416 -0.00040 0.00000 0.00042 0.00045 2.61461 R7 2.05820 -0.00001 0.00000 -0.00018 -0.00018 2.05802 R8 4.31735 -0.00045 0.00000 -0.11986 -0.12193 4.19542 R9 2.05505 -0.00011 0.00000 0.00066 0.00066 2.05571 R10 2.04931 0.00015 0.00000 -0.00152 -0.00167 2.04764 R11 4.89135 -0.00073 0.00000 -0.16592 -0.16462 4.72673 R12 2.62204 -0.00046 0.00000 -0.00448 -0.00518 2.61686 R13 4.62647 -0.00047 0.00000 -0.09384 -0.09332 4.53315 R14 2.05258 -0.00007 0.00000 0.00115 0.00115 2.05372 R15 2.05016 -0.00004 0.00000 -0.00092 -0.00131 2.04885 R16 4.58710 -0.00084 0.00000 0.06562 0.06537 4.65247 R17 2.05373 0.00007 0.00000 -0.00158 -0.00158 2.05214 R18 2.04843 0.00025 0.00000 -0.00158 -0.00158 2.04685 A1 2.10972 0.00073 0.00000 0.00556 0.00388 2.11360 A2 2.08420 -0.00047 0.00000 0.01165 0.01152 2.09572 A3 1.98646 -0.00012 0.00000 0.01288 0.01251 1.99897 A4 2.13923 -0.00063 0.00000 0.00938 0.00854 2.14777 A5 2.06853 0.00021 0.00000 -0.00247 -0.00216 2.06637 A6 2.05059 0.00046 0.00000 -0.00267 -0.00235 2.04823 A7 2.13717 -0.00127 0.00000 -0.00218 -0.00374 2.13343 A8 2.05419 0.00071 0.00000 -0.00258 -0.00188 2.05230 A9 2.06885 0.00053 0.00000 0.00133 0.00204 2.07089 A10 1.76024 0.00061 0.00000 0.05226 0.05060 1.81084 A11 2.09802 -0.00027 0.00000 -0.00379 -0.00289 2.09513 A12 2.10914 -0.00028 0.00000 -0.00916 -0.01008 2.09906 A13 1.59632 0.00048 0.00000 0.08162 0.08199 1.67831 A14 1.83243 -0.00036 0.00000 -0.02191 -0.02143 1.81100 A15 1.99419 0.00047 0.00000 -0.00483 -0.00574 1.98844 A16 1.58158 -0.00039 0.00000 -0.06158 -0.06164 1.51994 A17 1.91478 0.00003 0.00000 0.01619 0.01488 1.92966 A18 1.89089 -0.00023 0.00000 0.03979 0.03691 1.92780 A19 1.55654 0.00029 0.00000 0.02416 0.02456 1.58110 A20 1.68673 -0.00038 0.00000 0.07462 0.07429 1.76102 A21 2.09807 -0.00020 0.00000 -0.00318 -0.00312 2.09495 A22 2.09439 0.00003 0.00000 -0.01114 -0.01113 2.08326 A23 1.30242 0.00030 0.00000 -0.01962 -0.01907 1.28335 A24 2.08187 -0.00005 0.00000 -0.02984 -0.03057 2.05129 A25 2.00838 0.00023 0.00000 -0.00004 -0.00043 2.00794 A26 1.78697 -0.00187 0.00000 -0.07165 -0.07339 1.71357 A27 2.07635 0.00043 0.00000 0.01868 0.01741 2.09376 A28 2.09081 0.00053 0.00000 0.01106 0.00936 2.10017 A29 1.31232 -0.00001 0.00000 -0.02522 -0.02267 1.28965 A30 2.02019 0.00086 0.00000 0.01726 0.01774 2.03793 A31 2.00491 -0.00040 0.00000 0.01418 0.01283 2.01774 A32 1.18726 -0.00052 0.00000 0.05132 0.05030 1.23755 D1 0.62244 -0.00028 0.00000 -0.07537 -0.07553 0.54691 D2 -2.76291 -0.00003 0.00000 -0.05529 -0.05557 -2.81848 D3 -3.01981 0.00001 0.00000 -0.00341 -0.00308 -3.02290 D4 -0.12198 0.00025 0.00000 0.01666 0.01688 -0.10510 D5 -1.78183 -0.00170 0.00000 0.07554 0.07658 -1.70525 D6 1.83442 -0.00186 0.00000 0.00751 0.00798 1.84240 D7 -0.00225 0.00060 0.00000 0.01340 0.01328 0.01103 D8 2.90708 0.00054 0.00000 -0.00347 -0.00357 2.90351 D9 -2.90244 0.00040 0.00000 -0.00648 -0.00649 -2.90893 D10 0.00688 0.00033 0.00000 -0.02335 -0.02334 -0.01646 D11 1.01983 0.00030 0.00000 -0.00754 -0.00770 1.01213 D12 3.02009 0.00016 0.00000 0.00128 0.00123 3.02132 D13 -0.56930 0.00007 0.00000 -0.04593 -0.04587 -0.61517 D14 1.42194 0.00034 0.00000 0.02515 0.02523 1.44717 D15 -1.88764 0.00035 0.00000 0.00997 0.00983 -1.87781 D16 0.11262 0.00021 0.00000 0.01879 0.01877 0.13139 D17 2.80642 0.00011 0.00000 -0.02842 -0.02833 2.77808 D18 -1.48553 0.00039 0.00000 0.04265 0.04276 -1.44277 D19 -0.94206 -0.00004 0.00000 0.11828 0.12011 -0.82195 D20 -3.06609 0.00010 0.00000 0.10501 0.10524 -2.96085 D21 -3.13367 0.00013 0.00000 0.10751 0.10912 -3.02455 D22 1.02549 0.00027 0.00000 0.09424 0.09425 1.11974 D23 -0.36519 -0.00031 0.00000 -0.10486 -0.10451 -0.46970 D24 -1.75749 0.00063 0.00000 -0.04071 -0.03994 -1.79743 D25 1.89784 -0.00045 0.00000 -0.13897 -0.13915 1.75869 D26 0.05487 -0.00032 0.00000 -0.07045 -0.07018 -0.01531 D27 -1.33743 0.00062 0.00000 -0.00630 -0.00562 -1.34305 D28 2.31790 -0.00045 0.00000 -0.10455 -0.10483 2.21308 D29 1.38216 -0.00018 0.00000 -0.05047 -0.05071 1.33145 D30 -0.01014 0.00076 0.00000 0.01369 0.01385 0.00371 D31 -2.63799 -0.00032 0.00000 -0.08457 -0.08535 -2.72335 D32 -2.20500 0.00004 0.00000 -0.08725 -0.08661 -2.29162 D33 2.68589 0.00098 0.00000 -0.02310 -0.02205 2.66384 D34 0.05803 -0.00010 0.00000 -0.12136 -0.12126 -0.06322 D35 1.93442 0.00046 0.00000 0.08694 0.08413 2.01855 D36 -2.30582 0.00124 0.00000 0.11680 0.11683 -2.18898 D37 -0.37157 0.00071 0.00000 0.12042 0.11972 -0.25184 Item Value Threshold Converged? Maximum Force 0.004252 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.254395 0.001800 NO RMS Displacement 0.067164 0.001200 NO Predicted change in Energy=-5.378970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043504 -0.017917 0.077824 2 6 0 -0.047515 -0.224882 1.441875 3 6 0 1.078589 -0.234788 2.297556 4 6 0 2.363260 -0.023572 1.829216 5 6 0 2.252162 1.973533 0.865804 6 6 0 1.139654 2.053718 0.045122 7 1 0 -1.030545 -0.176218 1.908758 8 1 0 0.897688 -0.177407 3.369948 9 1 0 0.921144 -0.340837 -0.483748 10 1 0 -0.859243 0.090140 -0.518298 11 1 0 3.189507 0.072861 2.530217 12 1 0 2.655918 -0.391048 0.852781 13 1 0 3.238672 1.831799 0.432433 14 1 0 2.240824 2.474705 1.827158 15 1 0 1.253007 1.971430 -1.031753 16 1 0 0.245273 2.561943 0.384239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382663 0.000000 3 C 2.458789 1.414354 0.000000 4 C 2.906660 2.449978 1.383594 0.000000 5 C 3.076517 3.233172 2.881644 2.220121 0.000000 6 C 2.343989 2.924433 3.211612 2.999224 1.384783 7 H 2.128605 1.089356 2.145470 3.398167 4.060216 8 H 3.404871 2.147819 1.089056 2.131999 3.568176 9 H 1.090822 2.158650 2.787775 2.744114 2.991523 10 H 1.087194 2.144859 3.433628 3.988518 3.891497 11 H 3.989964 3.428039 2.145870 1.087836 2.694706 12 H 2.750362 2.771857 2.144705 1.083565 2.398840 13 H 3.708947 4.005987 3.523552 2.481885 1.086784 14 H 3.755203 3.559875 2.985535 2.501276 1.084207 15 H 2.579062 3.554432 3.997764 3.660306 2.144536 16 H 2.605816 2.995115 3.489542 3.641252 2.146098 6 7 8 9 10 6 C 0.000000 7 H 3.627054 0.000000 8 H 4.011351 2.419331 0.000000 9 H 2.461980 3.091969 3.857231 0.000000 10 H 2.858089 2.447629 4.275142 1.832133 0.000000 11 H 3.781718 4.272832 2.453613 3.794813 5.068148 12 H 2.988019 3.840736 3.077847 2.190496 3.803651 13 H 2.145957 4.943468 4.259824 3.306156 4.553040 14 H 2.136693 4.211402 3.349315 3.874160 4.560453 15 H 1.085946 4.298093 4.911082 2.399379 2.874803 16 H 1.083149 3.383695 4.104161 3.104245 2.853829 11 12 13 14 15 11 H 0.000000 12 H 1.820363 0.000000 13 H 2.738061 2.336096 0.000000 14 H 2.676405 3.055201 1.831471 0.000000 15 H 4.476855 3.331806 2.471073 3.066340 0.000000 16 H 4.412399 3.840690 3.081537 2.464112 1.835557 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657572 -1.405565 0.487405 2 6 0 -1.408935 -0.540987 -0.287007 3 6 0 -1.214800 0.859979 -0.288771 4 6 0 -0.241655 1.471179 0.481784 5 6 0 1.644867 0.517052 -0.196167 6 6 0 1.497992 -0.858729 -0.253405 7 1 0 -2.033366 -0.960797 -1.074751 8 1 0 -1.687073 1.433599 -1.084988 9 1 0 -0.259645 -1.094751 1.454328 10 1 0 -0.771256 -2.480455 0.370450 11 1 0 -0.047801 2.535792 0.370407 12 1 0 0.004871 1.079703 1.461624 13 1 0 2.185121 0.972498 0.629541 14 1 0 1.644472 1.090466 -1.116331 15 1 0 1.920011 -1.482260 0.529147 16 1 0 1.325285 -1.351368 -1.202452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3017557 3.4457038 2.2369366 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4311881621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543465341 A.U. after 15 cycles Convg = 0.5676D-08 -V/T = 2.0104 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 0.005421687 -0.002208621 0.001092801 2 6 0.003084601 -0.000356088 0.001243505 3 6 -0.003508185 0.000390914 -0.002500825 4 6 -0.000332860 -0.002993768 -0.000033845 5 6 -0.000943594 0.002173429 0.000112181 6 6 0.002018745 -0.000249843 -0.002011225 7 1 -0.000039564 0.000222703 -0.000185300 8 1 -0.000137110 0.000137570 -0.000075076 9 1 -0.003351671 0.001699333 0.002787278 10 1 0.000120628 0.001021627 0.000101539 11 1 -0.000491378 0.000198249 0.000289055 12 1 -0.000361024 0.000112271 -0.001015636 13 1 -0.000413591 0.000925157 -0.000421086 14 1 0.000375151 -0.000475065 0.000629537 15 1 -0.000808791 -0.000518827 -0.000076177 16 1 -0.000633043 -0.000079041 0.000063273 ------------------------------------------------------------------- Cartesian Forces: Max 0.005421687 RMS 0.001555815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005593937 RMS 0.001002352 Search for a saddle point. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03285 0.00141 0.00629 0.01110 0.01309 Eigenvalues --- 0.01651 0.01847 0.02028 0.02170 0.02277 Eigenvalues --- 0.02517 0.02986 0.03146 0.03807 0.04163 Eigenvalues --- 0.04873 0.06574 0.06865 0.07591 0.08976 Eigenvalues --- 0.09614 0.10019 0.10869 0.11546 0.12652 Eigenvalues --- 0.13487 0.16452 0.20186 0.29064 0.29862 Eigenvalues --- 0.34122 0.34674 0.35297 0.35369 0.36432 Eigenvalues --- 0.36483 0.39185 0.39395 0.39849 0.53222 Eigenvalues --- 0.56888 0.59124 Eigenvectors required to have negative eigenvalues: R8 D1 D31 D13 D33 1 0.47878 -0.26091 -0.24619 0.24086 0.23733 A32 R16 D2 D5 D17 1 0.23591 0.20719 -0.20217 0.19416 0.19291 RFO step: Lambda0=4.419792636D-06 Lambda=-8.26206504D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03084069 RMS(Int)= 0.00068026 Iteration 2 RMS(Cart)= 0.00086055 RMS(Int)= 0.00032856 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00032856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61285 -0.00217 0.00000 0.00316 0.00324 2.61610 R2 2.06135 -0.00406 0.00000 -0.01399 -0.01419 2.04716 R3 2.05450 -0.00005 0.00000 0.00045 0.00045 2.05495 R4 2.67274 -0.00559 0.00000 -0.02251 -0.02221 2.65053 R5 2.05858 -0.00003 0.00000 -0.00041 -0.00041 2.05818 R6 2.61461 -0.00057 0.00000 0.00206 0.00230 2.61692 R7 2.05802 -0.00005 0.00000 0.00027 0.00027 2.05829 R8 4.19542 0.00127 0.00000 0.09272 0.09243 4.28785 R9 2.05571 -0.00017 0.00000 -0.00067 -0.00067 2.05505 R10 2.04764 0.00051 0.00000 0.00072 0.00071 2.04836 R11 4.72673 0.00058 0.00000 0.06872 0.06890 4.79563 R12 2.61686 -0.00087 0.00000 0.00416 0.00386 2.62072 R13 4.53315 0.00067 0.00000 0.04094 0.04103 4.57418 R14 2.05372 -0.00033 0.00000 -0.00066 -0.00066 2.05306 R15 2.04885 -0.00001 0.00000 0.00030 0.00009 2.04894 R16 4.65247 -0.00128 0.00000 -0.01872 -0.01873 4.63374 R17 2.05214 0.00003 0.00000 0.00102 0.00102 2.05317 R18 2.04685 0.00050 0.00000 0.00188 0.00188 2.04873 A1 2.11360 0.00115 0.00000 -0.00884 -0.01043 2.10317 A2 2.09572 -0.00089 0.00000 -0.00575 -0.00566 2.09006 A3 1.99897 -0.00025 0.00000 -0.00356 -0.00329 1.99568 A4 2.14777 -0.00075 0.00000 -0.01990 -0.02048 2.12729 A5 2.06637 0.00026 0.00000 0.00271 0.00274 2.06911 A6 2.04823 0.00053 0.00000 0.01069 0.01076 2.05899 A7 2.13343 -0.00105 0.00000 -0.00140 -0.00166 2.13177 A8 2.05230 0.00055 0.00000 0.00527 0.00544 2.05775 A9 2.07089 0.00048 0.00000 -0.00265 -0.00255 2.06833 A10 1.81084 0.00001 0.00000 -0.02449 -0.02462 1.78623 A11 2.09513 -0.00038 0.00000 -0.00639 -0.00631 2.08882 A12 2.09906 0.00013 0.00000 0.01246 0.01211 2.11117 A13 1.67831 0.00011 0.00000 -0.02742 -0.02739 1.65091 A14 1.81100 -0.00010 0.00000 0.01299 0.01290 1.82390 A15 1.98844 0.00050 0.00000 0.01132 0.01087 1.99931 A16 1.51994 -0.00027 0.00000 0.01843 0.01822 1.53816 A17 1.92966 -0.00043 0.00000 -0.02714 -0.02704 1.90261 A18 1.92780 -0.00067 0.00000 -0.01922 -0.01971 1.90809 A19 1.58110 0.00061 0.00000 -0.00022 -0.00004 1.58106 A20 1.76102 -0.00086 0.00000 -0.02259 -0.02257 1.73845 A21 2.09495 -0.00064 0.00000 -0.00518 -0.00510 2.08985 A22 2.08326 0.00104 0.00000 0.01365 0.01338 2.09664 A23 1.28335 0.00054 0.00000 0.00564 0.00558 1.28893 A24 2.05129 -0.00031 0.00000 -0.01149 -0.01149 2.03981 A25 2.00794 -0.00023 0.00000 0.00485 0.00461 2.01255 A26 1.71357 -0.00144 0.00000 0.00536 0.00541 1.71898 A27 2.09376 0.00038 0.00000 -0.00300 -0.00305 2.09071 A28 2.10017 0.00043 0.00000 -0.00654 -0.00740 2.09277 A29 1.28965 0.00077 0.00000 0.03303 0.03298 1.32263 A30 2.03793 0.00016 0.00000 0.01566 0.01596 2.05389 A31 2.01774 -0.00053 0.00000 -0.01197 -0.01263 2.00511 A32 1.23755 -0.00089 0.00000 -0.06185 -0.06255 1.17501 D1 0.54691 -0.00006 0.00000 0.06992 0.06938 0.61629 D2 -2.81848 0.00022 0.00000 0.03698 0.03683 -2.78165 D3 -3.02290 -0.00008 0.00000 0.01971 0.01932 -3.00357 D4 -0.10510 0.00020 0.00000 -0.01323 -0.01322 -0.11832 D5 -1.70525 -0.00224 0.00000 -0.08019 -0.08043 -1.78568 D6 1.84240 -0.00205 0.00000 -0.03217 -0.03249 1.80992 D7 0.01103 0.00067 0.00000 -0.01670 -0.01661 -0.00558 D8 2.90351 0.00069 0.00000 -0.01143 -0.01118 2.89232 D9 -2.90893 0.00043 0.00000 0.01682 0.01668 -2.89225 D10 -0.01646 0.00045 0.00000 0.02210 0.02211 0.00565 D11 1.01213 0.00040 0.00000 -0.00390 -0.00382 1.00831 D12 3.02132 0.00008 0.00000 -0.00925 -0.00902 3.01230 D13 -0.61517 0.00077 0.00000 0.03383 0.03410 -0.58107 D14 1.44717 0.00037 0.00000 -0.01406 -0.01375 1.43342 D15 -1.87781 0.00037 0.00000 -0.01031 -0.01038 -1.88818 D16 0.13139 0.00005 0.00000 -0.01566 -0.01558 0.11581 D17 2.77808 0.00074 0.00000 0.02742 0.02754 2.80562 D18 -1.44277 0.00035 0.00000 -0.02047 -0.02031 -1.46307 D19 -0.82195 -0.00062 0.00000 -0.02414 -0.02375 -0.84570 D20 -2.96085 -0.00002 0.00000 -0.01354 -0.01344 -2.97429 D21 -3.02455 -0.00015 0.00000 -0.01131 -0.01088 -3.03543 D22 1.11974 0.00045 0.00000 -0.00072 -0.00057 1.11917 D23 -0.46970 0.00053 0.00000 0.01933 0.01907 -0.45063 D24 -1.79743 0.00044 0.00000 -0.02177 -0.02192 -1.81936 D25 1.75869 -0.00021 0.00000 0.04042 0.04005 1.79874 D26 -0.01531 0.00040 0.00000 0.00949 0.00944 -0.00587 D27 -1.34305 0.00031 0.00000 -0.03161 -0.03155 -1.37460 D28 2.21308 -0.00034 0.00000 0.03058 0.03042 2.24350 D29 1.33145 0.00051 0.00000 0.00327 0.00324 1.33469 D30 0.00371 0.00042 0.00000 -0.03783 -0.03775 -0.03403 D31 -2.72335 -0.00023 0.00000 0.02436 0.02422 -2.69913 D32 -2.29162 0.00083 0.00000 0.03553 0.03563 -2.25598 D33 2.66384 0.00074 0.00000 -0.00557 -0.00536 2.65848 D34 -0.06322 0.00009 0.00000 0.05662 0.05661 -0.00661 D35 2.01855 -0.00013 0.00000 0.00578 0.00473 2.02328 D36 -2.18898 0.00063 0.00000 0.00147 0.00094 -2.18805 D37 -0.25184 0.00035 0.00000 0.00036 -0.00006 -0.25191 Item Value Threshold Converged? Maximum Force 0.005594 0.000450 NO RMS Force 0.001002 0.000300 NO Maximum Displacement 0.126765 0.001800 NO RMS Displacement 0.031060 0.001200 NO Predicted change in Energy=-4.345912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083432 0.012379 0.093475 2 6 0 -0.037822 -0.217231 1.453284 3 6 0 1.078517 -0.247955 2.301891 4 6 0 2.366987 -0.057469 1.831502 5 6 0 2.230385 1.987273 0.857395 6 6 0 1.116968 2.028794 0.031647 7 1 0 -1.023797 -0.136709 1.908911 8 1 0 0.904041 -0.195165 3.375730 9 1 0 0.937126 -0.367879 -0.454408 10 1 0 -0.808825 0.157221 -0.511010 11 1 0 3.190063 0.031274 2.536690 12 1 0 2.655391 -0.395631 0.842865 13 1 0 3.218340 1.859163 0.423956 14 1 0 2.208586 2.475313 1.825355 15 1 0 1.241346 1.964939 -1.045809 16 1 0 0.221162 2.545144 0.357655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384378 0.000000 3 C 2.436200 1.402602 0.000000 4 C 2.870582 2.439606 1.384812 0.000000 5 C 3.015491 3.218646 2.899933 2.269034 0.000000 6 C 2.266704 2.898141 3.215444 3.025644 1.386824 7 H 2.131665 1.089141 2.141620 3.392593 4.025753 8 H 3.389642 2.140886 1.089201 2.131622 3.586675 9 H 1.083312 2.147674 2.762527 2.714082 2.989998 10 H 1.087430 2.143154 3.411546 3.952118 3.802423 11 H 3.952317 3.413908 2.142831 1.087483 2.750808 12 H 2.709802 2.767278 2.153392 1.083944 2.420552 13 H 3.653419 3.996688 3.541953 2.525760 1.086433 14 H 3.685340 3.526270 2.986692 2.537737 1.084253 15 H 2.539925 3.555784 4.016280 3.692712 2.144967 16 H 2.550227 2.982983 3.509489 3.681085 2.144280 6 7 8 9 10 6 C 0.000000 7 H 3.577206 0.000000 8 H 4.021720 2.423125 0.000000 9 H 2.452068 3.079600 3.834173 0.000000 10 H 2.739697 2.447168 4.262023 1.824082 0.000000 11 H 3.816157 4.263677 2.445641 3.765862 5.029458 12 H 2.983732 3.839260 3.085906 2.153165 3.760241 13 H 2.144399 4.917756 4.276589 3.306838 4.470886 14 H 2.146719 4.156675 3.352157 3.859750 4.465079 15 H 1.086489 4.275297 4.932528 2.425767 2.785149 16 H 1.084143 3.338960 4.133327 3.107693 2.741830 11 12 13 14 15 11 H 0.000000 12 H 1.826791 0.000000 13 H 2.793854 2.361459 0.000000 14 H 2.728116 3.067122 1.833893 0.000000 15 H 4.513409 3.337499 2.465746 3.072396 0.000000 16 H 4.458936 3.848253 3.075393 2.471614 1.829515 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434507 -1.434409 0.493965 2 6 0 -1.319960 -0.711087 -0.286599 3 6 0 -1.327369 0.691483 -0.292452 4 6 0 -0.456203 1.436077 0.484950 5 6 0 1.571627 0.700961 -0.219341 6 6 0 1.577581 -0.685780 -0.233362 7 1 0 -1.854912 -1.228086 -1.082066 8 1 0 -1.872598 1.194963 -1.089693 9 1 0 -0.141353 -1.072463 1.472035 10 1 0 -0.369685 -2.513631 0.377422 11 1 0 -0.412530 2.515619 0.361249 12 1 0 -0.133075 1.080631 1.456640 13 1 0 2.059158 1.233819 0.592270 14 1 0 1.478542 1.254209 -1.147165 15 1 0 2.096665 -1.231276 0.549864 16 1 0 1.482778 -1.217260 -1.173525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3471737 3.4599954 2.2587917 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0520453545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543801130 A.U. after 13 cycles Convg = 0.6430D-08 -V/T = 2.0103 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 -0.001291309 0.001015117 -0.000739021 2 6 -0.001717699 0.001281510 -0.000900807 3 6 0.002073636 -0.000232175 0.001318111 4 6 -0.000262285 0.001243846 0.000363885 5 6 0.001065116 -0.001147287 0.000704199 6 6 -0.000822234 -0.001238532 -0.000601560 7 1 0.000012182 -0.000159465 0.000127327 8 1 0.000096227 -0.000351920 0.000018060 9 1 0.001261582 0.000951724 -0.000424688 10 1 0.000008647 -0.000323494 -0.000150954 11 1 0.000200603 -0.000081682 -0.000353507 12 1 -0.000319669 -0.000416778 0.000099833 13 1 0.000078105 0.000773302 0.000234637 14 1 0.000077932 -0.000189550 0.000001343 15 1 -0.000142392 -0.000964710 0.000029844 16 1 -0.000318441 -0.000159906 0.000273297 ------------------------------------------------------------------- Cartesian Forces: Max 0.002073636 RMS 0.000754146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002505953 RMS 0.000493794 Search for a saddle point. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03224 0.00165 0.00594 0.01121 0.01356 Eigenvalues --- 0.01711 0.01848 0.02032 0.02171 0.02304 Eigenvalues --- 0.02562 0.02957 0.03122 0.03811 0.04147 Eigenvalues --- 0.04984 0.06577 0.06868 0.07592 0.09046 Eigenvalues --- 0.09581 0.09925 0.10875 0.11507 0.12695 Eigenvalues --- 0.13405 0.16406 0.20122 0.29154 0.30151 Eigenvalues --- 0.34111 0.34691 0.35297 0.35357 0.36434 Eigenvalues --- 0.36479 0.39184 0.39395 0.39846 0.53263 Eigenvalues --- 0.56916 0.59073 Eigenvectors required to have negative eigenvalues: R8 D1 A32 D33 D31 1 0.42633 -0.29384 0.27355 0.26404 -0.23453 D13 D5 D2 R16 D17 1 0.23229 0.22433 -0.22209 0.19328 0.18486 RFO step: Lambda0=2.142635352D-05 Lambda=-1.51169980D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01395314 RMS(Int)= 0.00012231 Iteration 2 RMS(Cart)= 0.00014575 RMS(Int)= 0.00004674 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61610 0.00068 0.00000 -0.00139 -0.00139 2.61471 R2 2.04716 0.00110 0.00000 0.00272 0.00272 2.04988 R3 2.05495 0.00003 0.00000 -0.00009 -0.00009 2.05486 R4 2.65053 0.00251 0.00000 0.00824 0.00825 2.65878 R5 2.05818 0.00003 0.00000 0.00002 0.00002 2.05819 R6 2.61692 -0.00030 0.00000 -0.00229 -0.00228 2.61464 R7 2.05829 -0.00001 0.00000 -0.00026 -0.00026 2.05803 R8 4.28785 -0.00062 0.00000 -0.00521 -0.00535 4.28251 R9 2.05505 -0.00008 0.00000 -0.00030 -0.00030 2.05475 R10 2.04836 0.00007 0.00000 -0.00036 -0.00031 2.04805 R11 4.79563 -0.00038 0.00000 0.00391 0.00396 4.79958 R12 2.62072 0.00134 0.00000 -0.00099 -0.00100 2.61972 R13 4.57418 -0.00002 0.00000 -0.00085 -0.00081 4.57337 R14 2.05306 -0.00011 0.00000 -0.00009 -0.00009 2.05298 R15 2.04894 0.00009 0.00000 0.00003 0.00007 2.04901 R16 4.63374 -0.00182 0.00000 -0.02710 -0.02710 4.60664 R17 2.05317 0.00001 0.00000 -0.00029 -0.00029 2.05287 R18 2.04873 0.00027 0.00000 0.00003 0.00003 2.04876 A1 2.10317 -0.00021 0.00000 0.00220 0.00213 2.10530 A2 2.09006 0.00030 0.00000 0.00384 0.00382 2.09388 A3 1.99568 -0.00013 0.00000 0.00095 0.00091 1.99659 A4 2.12729 0.00019 0.00000 0.00281 0.00274 2.13003 A5 2.06911 0.00008 0.00000 0.00181 0.00181 2.07091 A6 2.05899 -0.00021 0.00000 -0.00174 -0.00175 2.05724 A7 2.13177 -0.00003 0.00000 -0.00214 -0.00219 2.12958 A8 2.05775 0.00005 0.00000 0.00037 0.00038 2.05813 A9 2.06833 -0.00004 0.00000 0.00280 0.00282 2.07115 A10 1.78623 -0.00054 0.00000 0.00122 0.00116 1.78739 A11 2.08882 0.00021 0.00000 0.00522 0.00524 2.09406 A12 2.11117 -0.00022 0.00000 -0.00584 -0.00583 2.10534 A13 1.65091 -0.00054 0.00000 -0.00886 -0.00884 1.64207 A14 1.82390 0.00023 0.00000 -0.00114 -0.00118 1.82273 A15 1.99931 0.00002 0.00000 -0.00085 -0.00088 1.99843 A16 1.53816 0.00024 0.00000 0.00922 0.00929 1.54744 A17 1.90261 0.00035 0.00000 0.00515 0.00502 1.90763 A18 1.90809 -0.00037 0.00000 -0.00253 -0.00261 1.90547 A19 1.58106 0.00040 0.00000 -0.00501 -0.00503 1.57603 A20 1.73845 -0.00054 0.00000 -0.01421 -0.01421 1.72424 A21 2.08985 -0.00007 0.00000 0.00455 0.00457 2.09443 A22 2.09664 0.00024 0.00000 -0.00255 -0.00255 2.09409 A23 1.28893 0.00052 0.00000 0.00644 0.00654 1.29548 A24 2.03981 0.00014 0.00000 0.00867 0.00855 2.04836 A25 2.01255 -0.00021 0.00000 -0.00081 -0.00082 2.01172 A26 1.71898 0.00081 0.00000 0.01090 0.01082 1.72981 A27 2.09071 -0.00005 0.00000 0.00273 0.00274 2.09345 A28 2.09277 -0.00001 0.00000 0.00146 0.00145 2.09423 A29 1.32263 -0.00091 0.00000 -0.01511 -0.01509 1.30754 A30 2.05389 -0.00029 0.00000 -0.01129 -0.01125 2.04263 A31 2.00511 0.00017 0.00000 0.00230 0.00219 2.00730 A32 1.17501 -0.00094 0.00000 0.02142 0.02143 1.19643 D1 0.61629 -0.00009 0.00000 -0.02369 -0.02369 0.59260 D2 -2.78165 0.00014 0.00000 -0.01091 -0.01092 -2.79257 D3 -3.00357 -0.00019 0.00000 -0.00677 -0.00674 -3.01032 D4 -0.11832 0.00004 0.00000 0.00600 0.00603 -0.11229 D5 -1.78568 0.00050 0.00000 0.01565 0.01570 -1.76998 D6 1.80992 0.00048 0.00000 -0.00114 -0.00109 1.80882 D7 -0.00558 0.00029 0.00000 0.00642 0.00641 0.00083 D8 2.89232 0.00017 0.00000 0.01167 0.01165 2.90397 D9 -2.89225 0.00001 0.00000 -0.00677 -0.00676 -2.89901 D10 0.00565 -0.00011 0.00000 -0.00153 -0.00152 0.00413 D11 1.00831 -0.00028 0.00000 0.00386 0.00390 1.01221 D12 3.01230 -0.00027 0.00000 0.00594 0.00593 3.01823 D13 -0.58107 -0.00022 0.00000 0.00202 0.00201 -0.57906 D14 1.43342 -0.00025 0.00000 -0.00008 -0.00015 1.43327 D15 -1.88818 -0.00017 0.00000 -0.00109 -0.00104 -1.88922 D16 0.11581 -0.00016 0.00000 0.00100 0.00099 0.11680 D17 2.80562 -0.00011 0.00000 -0.00293 -0.00293 2.80269 D18 -1.46307 -0.00014 0.00000 -0.00503 -0.00509 -1.46817 D19 -0.84570 -0.00028 0.00000 -0.02372 -0.02369 -0.86939 D20 -2.97429 -0.00029 0.00000 -0.02597 -0.02595 -3.00024 D21 -3.03543 -0.00037 0.00000 -0.02966 -0.02962 -3.06505 D22 1.11917 -0.00038 0.00000 -0.03191 -0.03189 1.08729 D23 -0.45063 -0.00042 0.00000 0.01831 0.01838 -0.43226 D24 -1.81936 0.00018 0.00000 0.02960 0.02968 -1.78967 D25 1.79874 -0.00012 0.00000 0.01365 0.01371 1.81245 D26 -0.00587 -0.00051 0.00000 0.01276 0.01270 0.00683 D27 -1.37460 0.00010 0.00000 0.02405 0.02401 -1.35058 D28 2.24350 -0.00020 0.00000 0.00809 0.00804 2.25153 D29 1.33469 -0.00021 0.00000 0.01258 0.01255 1.34724 D30 -0.03403 0.00039 0.00000 0.02387 0.02386 -0.01017 D31 -2.69913 0.00010 0.00000 0.00792 0.00789 -2.69124 D32 -2.25598 -0.00039 0.00000 0.01539 0.01539 -2.24059 D33 2.65848 0.00021 0.00000 0.02668 0.02670 2.68518 D34 -0.00661 -0.00008 0.00000 0.01073 0.01073 0.00412 D35 2.02328 0.00056 0.00000 -0.01682 -0.01687 2.00641 D36 -2.18805 0.00031 0.00000 -0.01674 -0.01685 -2.20489 D37 -0.25191 0.00009 0.00000 -0.02036 -0.02029 -0.27220 Item Value Threshold Converged? Maximum Force 0.002506 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.049396 0.001800 NO RMS Displacement 0.013921 0.001200 NO Predicted change in Energy=-6.569972D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071883 0.011731 0.096399 2 6 0 -0.040541 -0.213528 1.456946 3 6 0 1.082863 -0.247005 2.303346 4 6 0 2.367193 -0.055654 1.825593 5 6 0 2.229488 1.992388 0.865257 6 6 0 1.127871 2.027905 0.024431 7 1 0 -1.024121 -0.140244 1.918949 8 1 0 0.913116 -0.201968 3.378157 9 1 0 0.931350 -0.354097 -0.455115 10 1 0 -0.821979 0.152544 -0.506582 11 1 0 3.199004 0.026452 2.521027 12 1 0 2.642822 -0.391955 0.832864 13 1 0 3.226056 1.871014 0.450095 14 1 0 2.187685 2.477811 1.833915 15 1 0 1.262960 1.943801 -1.050183 16 1 0 0.226250 2.544266 0.334031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383643 0.000000 3 C 2.441237 1.406965 0.000000 4 C 2.874561 2.440904 1.383606 0.000000 5 C 3.028102 3.220123 2.897883 2.266205 0.000000 6 C 2.277113 2.905393 3.220355 3.020153 1.386294 7 H 2.132137 1.089149 2.144420 3.393653 4.030428 8 H 3.394595 2.144913 1.089065 2.132182 3.586460 9 H 1.084750 2.149491 2.764694 2.711521 2.989070 10 H 1.087384 2.144783 3.418151 3.956414 3.818170 11 H 3.957009 3.418261 2.144811 1.087326 2.747078 12 H 2.704638 2.760752 2.148674 1.083781 2.420121 13 H 3.678429 4.003714 3.537488 2.518272 1.086388 14 H 3.684715 3.514314 2.977518 2.539830 1.084288 15 H 2.542874 3.555120 4.009765 3.672498 2.146031 16 H 2.548339 2.989573 3.521815 3.683474 2.144700 6 7 8 9 10 6 C 0.000000 7 H 3.594598 0.000000 8 H 4.033104 2.426105 0.000000 9 H 2.437729 3.083145 3.836334 0.000000 10 H 2.756967 2.451486 4.269360 1.825787 0.000000 11 H 3.811613 4.269082 2.451964 3.760916 5.034940 12 H 2.967215 3.832676 3.083260 2.142302 3.754389 13 H 2.146669 4.926124 4.268547 3.322078 4.500551 14 H 2.144726 4.144531 3.345209 3.851979 4.465744 15 H 1.086333 4.288324 4.933246 2.396749 2.801977 16 H 1.084159 3.358866 4.156957 3.085520 2.743310 11 12 13 14 15 11 H 0.000000 12 H 1.826006 0.000000 13 H 2.773428 2.368059 0.000000 14 H 2.739352 3.073241 1.833405 0.000000 15 H 4.491997 3.302369 2.471817 3.075435 0.000000 16 H 4.467618 3.835368 3.076618 2.470080 1.830677 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461849 -1.435958 0.487261 2 6 0 -1.331164 -0.691786 -0.290536 3 6 0 -1.316517 0.715102 -0.288705 4 6 0 -0.431058 1.438437 0.490470 5 6 0 1.580550 0.681991 -0.228490 6 6 0 1.573464 -0.704281 -0.225056 7 1 0 -1.882386 -1.194203 -1.084247 8 1 0 -1.860100 1.231793 -1.078395 9 1 0 -0.146841 -1.077310 1.461337 10 1 0 -0.417384 -2.516132 0.370421 11 1 0 -0.368982 2.518562 0.382056 12 1 0 -0.113497 1.064727 1.456948 13 1 0 2.076826 1.224667 0.571167 14 1 0 1.484006 1.222038 -1.163748 15 1 0 2.072567 -1.247146 0.572637 16 1 0 1.475242 -1.248020 -1.157849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405062 3.4553408 2.2540454 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9305936428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543876445 A.U. after 12 cycles Convg = 0.4661D-08 -V/T = 2.0103 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 0.000169264 0.000037476 -0.000232503 2 6 0.000118667 0.000485597 -0.000005946 3 6 -0.000012461 -0.000155774 -0.000172918 4 6 -0.000270376 0.000151192 0.000194575 5 6 0.000146611 -0.000576059 0.000108885 6 6 -0.000125433 -0.000072708 -0.000250916 7 1 0.000006045 0.000020721 -0.000019185 8 1 -0.000001307 -0.000020090 0.000005073 9 1 0.000006973 0.000655471 0.000246970 10 1 0.000000200 -0.000071925 0.000031706 11 1 0.000029660 0.000003225 -0.000031760 12 1 0.000051470 -0.000171082 -0.000088793 13 1 -0.000083272 0.000505003 0.000007443 14 1 0.000167057 -0.000102218 0.000005566 15 1 -0.000022860 -0.000490933 0.000000580 16 1 -0.000180240 -0.000197897 0.000201223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655471 RMS 0.000212390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000822715 RMS 0.000163111 Search for a saddle point. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03019 0.00248 0.00749 0.01135 0.01377 Eigenvalues --- 0.01611 0.01844 0.02034 0.02179 0.02312 Eigenvalues --- 0.02562 0.02904 0.03085 0.03591 0.04137 Eigenvalues --- 0.04955 0.06521 0.06865 0.07585 0.09054 Eigenvalues --- 0.09611 0.09933 0.10930 0.11454 0.12712 Eigenvalues --- 0.13412 0.16409 0.19890 0.29116 0.30358 Eigenvalues --- 0.34127 0.34727 0.35298 0.35363 0.36434 Eigenvalues --- 0.36482 0.39179 0.39394 0.39836 0.53293 Eigenvalues --- 0.56951 0.59079 Eigenvectors required to have negative eigenvalues: R8 D1 D33 A32 D31 1 0.42152 -0.29099 0.26123 0.25619 -0.24262 D5 D13 R16 D2 D28 1 0.22408 0.22170 0.22037 -0.21813 -0.19261 RFO step: Lambda0=2.149018654D-06 Lambda=-2.58345213D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00469331 RMS(Int)= 0.00001225 Iteration 2 RMS(Cart)= 0.00001445 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61471 -0.00014 0.00000 -0.00064 -0.00064 2.61407 R2 2.04988 -0.00022 0.00000 -0.00099 -0.00099 2.04889 R3 2.05486 -0.00003 0.00000 -0.00013 -0.00013 2.05473 R4 2.65878 -0.00015 0.00000 -0.00112 -0.00112 2.65766 R5 2.05819 -0.00001 0.00000 -0.00007 -0.00007 2.05813 R6 2.61464 -0.00016 0.00000 -0.00072 -0.00072 2.61391 R7 2.05803 0.00001 0.00000 0.00003 0.00003 2.05806 R8 4.28251 -0.00011 0.00000 0.00519 0.00518 4.28769 R9 2.05475 0.00000 0.00000 0.00005 0.00005 2.05480 R10 2.04805 0.00014 0.00000 0.00061 0.00061 2.04866 R11 4.79958 -0.00012 0.00000 0.00648 0.00649 4.80607 R12 2.61972 0.00020 0.00000 -0.00020 -0.00020 2.61952 R13 4.57337 0.00013 0.00000 0.00429 0.00430 4.57766 R14 2.05298 -0.00014 0.00000 -0.00020 -0.00020 2.05277 R15 2.04901 -0.00002 0.00000 -0.00005 -0.00005 2.04896 R16 4.60664 -0.00082 0.00000 -0.01930 -0.01930 4.58734 R17 2.05287 0.00004 0.00000 -0.00002 -0.00002 2.05285 R18 2.04876 0.00011 0.00000 0.00000 0.00000 2.04876 A1 2.10530 0.00007 0.00000 0.00085 0.00085 2.10614 A2 2.09388 -0.00007 0.00000 0.00021 0.00021 2.09409 A3 1.99659 -0.00001 0.00000 0.00091 0.00091 1.99750 A4 2.13003 0.00007 0.00000 -0.00006 -0.00006 2.12997 A5 2.07091 -0.00003 0.00000 0.00010 0.00010 2.07101 A6 2.05724 -0.00002 0.00000 0.00055 0.00055 2.05779 A7 2.12958 -0.00006 0.00000 0.00004 0.00003 2.12961 A8 2.05813 0.00004 0.00000 0.00031 0.00031 2.05844 A9 2.07115 0.00001 0.00000 -0.00026 -0.00026 2.07089 A10 1.78739 -0.00033 0.00000 -0.00295 -0.00296 1.78443 A11 2.09406 0.00006 0.00000 0.00105 0.00105 2.09512 A12 2.10534 0.00011 0.00000 0.00169 0.00169 2.10703 A13 1.64207 -0.00025 0.00000 -0.00523 -0.00523 1.63684 A14 1.82273 0.00012 0.00000 0.00031 0.00032 1.82304 A15 1.99843 -0.00011 0.00000 -0.00142 -0.00143 1.99701 A16 1.54744 0.00005 0.00000 0.00298 0.00299 1.55043 A17 1.90763 0.00007 0.00000 -0.00040 -0.00040 1.90723 A18 1.90547 -0.00021 0.00000 -0.00093 -0.00094 1.90454 A19 1.57603 0.00030 0.00000 0.00240 0.00240 1.57843 A20 1.72424 -0.00016 0.00000 -0.00312 -0.00312 1.72111 A21 2.09443 -0.00008 0.00000 -0.00022 -0.00022 2.09420 A22 2.09409 0.00022 0.00000 0.00048 0.00048 2.09457 A23 1.29548 0.00023 0.00000 0.00482 0.00483 1.30030 A24 2.04836 -0.00001 0.00000 0.00127 0.00127 2.04962 A25 2.01172 -0.00019 0.00000 -0.00135 -0.00136 2.01037 A26 1.72981 0.00014 0.00000 0.00223 0.00223 1.73203 A27 2.09345 -0.00007 0.00000 -0.00036 -0.00036 2.09309 A28 2.09423 0.00006 0.00000 0.00151 0.00151 2.09573 A29 1.30754 -0.00028 0.00000 -0.00470 -0.00470 1.30285 A30 2.04263 -0.00012 0.00000 -0.00429 -0.00428 2.03835 A31 2.00730 0.00010 0.00000 0.00153 0.00151 2.00881 A32 1.19643 -0.00052 0.00000 0.00582 0.00582 1.20225 D1 0.59260 -0.00008 0.00000 -0.00861 -0.00861 0.58398 D2 -2.79257 0.00004 0.00000 -0.00569 -0.00570 -2.79826 D3 -3.01032 -0.00010 0.00000 -0.00348 -0.00347 -3.01379 D4 -0.11229 0.00002 0.00000 -0.00055 -0.00055 -0.11285 D5 -1.76998 0.00000 0.00000 0.00232 0.00233 -1.76765 D6 1.80882 0.00004 0.00000 -0.00237 -0.00237 1.80645 D7 0.00083 0.00020 0.00000 0.00061 0.00061 0.00144 D8 2.90397 0.00012 0.00000 0.00099 0.00098 2.90495 D9 -2.89901 0.00008 0.00000 -0.00223 -0.00223 -2.90124 D10 0.00413 0.00000 0.00000 -0.00185 -0.00185 0.00228 D11 1.01221 -0.00006 0.00000 0.00050 0.00049 1.01270 D12 3.01823 -0.00012 0.00000 -0.00075 -0.00075 3.01747 D13 -0.57906 0.00000 0.00000 0.00222 0.00222 -0.57684 D14 1.43327 -0.00004 0.00000 -0.00126 -0.00127 1.43200 D15 -1.88922 0.00002 0.00000 0.00004 0.00004 -1.88919 D16 0.11680 -0.00005 0.00000 -0.00120 -0.00121 0.11559 D17 2.80269 0.00008 0.00000 0.00176 0.00176 2.80446 D18 -1.46817 0.00004 0.00000 -0.00172 -0.00172 -1.46989 D19 -0.86939 -0.00003 0.00000 -0.00765 -0.00765 -0.87705 D20 -3.00024 -0.00002 0.00000 -0.00820 -0.00819 -3.00843 D21 -3.06505 0.00000 0.00000 -0.00758 -0.00758 -3.07263 D22 1.08729 0.00001 0.00000 -0.00812 -0.00812 1.07916 D23 -0.43226 -0.00016 0.00000 0.00569 0.00570 -0.42656 D24 -1.78967 0.00009 0.00000 0.00990 0.00990 -1.77977 D25 1.81245 -0.00016 0.00000 0.00292 0.00292 1.81537 D26 0.00683 -0.00013 0.00000 0.00414 0.00414 0.01097 D27 -1.35058 0.00011 0.00000 0.00835 0.00835 -1.34224 D28 2.25153 -0.00013 0.00000 0.00137 0.00137 2.25290 D29 1.34724 0.00004 0.00000 0.00797 0.00797 1.35522 D30 -0.01017 0.00028 0.00000 0.01218 0.01218 0.00201 D31 -2.69124 0.00004 0.00000 0.00520 0.00520 -2.68604 D32 -2.24059 -0.00012 0.00000 0.00484 0.00484 -2.23575 D33 2.68518 0.00012 0.00000 0.00904 0.00904 2.69423 D34 0.00412 -0.00012 0.00000 0.00207 0.00207 0.00618 D35 2.00641 0.00024 0.00000 -0.00479 -0.00479 2.00161 D36 -2.20489 0.00012 0.00000 -0.00582 -0.00583 -2.21072 D37 -0.27220 0.00012 0.00000 -0.00578 -0.00577 -0.27797 Item Value Threshold Converged? Maximum Force 0.000823 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.016303 0.001800 NO RMS Displacement 0.004693 0.001200 NO Predicted change in Energy=-1.186395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071101 0.014388 0.098331 2 6 0 -0.040296 -0.210769 1.458635 3 6 0 1.083601 -0.247563 2.303253 4 6 0 2.367462 -0.059099 1.824201 5 6 0 2.227295 1.993260 0.866971 6 6 0 1.129074 2.026061 0.021777 7 1 0 -1.023465 -0.137533 1.921434 8 1 0 0.915619 -0.203218 3.378386 9 1 0 0.931966 -0.346333 -0.453339 10 1 0 -0.823044 0.154643 -0.504238 11 1 0 3.200965 0.021322 2.517845 12 1 0 2.642282 -0.393038 0.830098 13 1 0 3.226004 1.878648 0.455330 14 1 0 2.180414 2.477249 1.836084 15 1 0 1.268493 1.935173 -1.051723 16 1 0 0.224428 2.540268 0.326086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383305 0.000000 3 C 2.440381 1.406371 0.000000 4 C 2.873553 2.440070 1.383223 0.000000 5 C 3.025875 3.217108 2.896935 2.268945 0.000000 6 C 2.274203 2.904375 3.221268 3.021627 1.386189 7 H 2.131868 1.089114 2.144207 3.393227 4.027359 8 H 3.394013 2.144592 1.089080 2.131692 3.584999 9 H 1.084226 2.149258 2.762525 2.707460 2.982414 10 H 1.087315 2.144549 3.417466 3.955584 3.816451 11 H 3.956027 3.417830 2.145129 1.087353 2.749901 12 H 2.704155 2.761251 2.149613 1.084105 2.422394 13 H 3.681893 4.005122 3.539136 2.523048 1.086280 14 H 3.678950 3.507059 2.974196 2.543263 1.084261 15 H 2.538856 3.552449 4.006793 3.668214 2.145708 16 H 2.540759 2.986796 3.524112 3.686957 2.145519 6 7 8 9 10 6 C 0.000000 7 H 3.594894 0.000000 8 H 4.035105 2.426329 0.000000 9 H 2.427517 3.083318 3.834431 0.000000 10 H 2.754933 2.451412 4.269166 1.825822 0.000000 11 H 3.813406 4.269280 2.452297 3.756522 5.034224 12 H 2.965674 3.833276 3.084019 2.138826 3.753517 13 H 2.146350 4.926707 4.268057 3.322474 4.504193 14 H 2.144901 4.136329 3.341153 3.843526 4.460086 15 H 1.086324 4.288222 4.931846 2.382559 2.800813 16 H 1.084157 3.357528 4.161850 3.072552 2.734564 11 12 13 14 15 11 H 0.000000 12 H 1.825461 0.000000 13 H 2.775654 2.375235 0.000000 14 H 2.745523 3.076341 1.832502 0.000000 15 H 4.487660 3.293800 2.471084 3.076504 0.000000 16 H 4.473105 3.834622 3.076346 2.471830 1.831548 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451918 1.437693 0.486229 2 6 0 1.325620 0.699108 -0.291376 3 6 0 1.321074 -0.707251 -0.287879 4 6 0 0.441367 -1.435834 0.492243 5 6 0 -1.575289 -0.690524 -0.232826 6 6 0 -1.577916 0.695617 -0.221650 7 1 0 1.874532 1.205037 -1.084408 8 1 0 1.868282 -1.221271 -1.076829 9 1 0 0.133859 1.075052 1.457247 10 1 0 0.401711 2.517681 0.370647 11 1 0 0.385721 -2.516495 0.385418 12 1 0 0.118744 -1.063720 1.458022 13 1 0 -2.073211 -1.240843 0.560413 14 1 0 -1.471558 -1.225085 -1.170433 15 1 0 -2.076631 1.230145 0.581882 16 1 0 -1.482089 1.246642 -1.150404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3424614 3.4571955 2.2554005 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9841611994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757727. SCF Done: E(RB3LYP) = -234.543890126 A.U. after 14 cycles Convg = 0.3919D-08 -V/T = 2.0103 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 0.000030768 0.000064955 -0.000185431 2 6 -0.000344949 0.000196674 -0.000282822 3 6 0.000323203 -0.000140486 0.000230081 4 6 0.000196505 0.000288437 -0.000057885 5 6 0.000121458 -0.000231557 -0.000003814 6 6 -0.000107821 -0.000047694 -0.000050238 7 1 -0.000007117 0.000007364 -0.000019035 8 1 -0.000002054 -0.000022613 0.000002312 9 1 0.000014269 0.000152096 0.000113627 10 1 0.000003135 -0.000019988 -0.000020558 11 1 -0.000057703 0.000006490 0.000054935 12 1 -0.000126473 -0.000129819 0.000079321 13 1 -0.000020561 0.000191708 -0.000017505 14 1 0.000064741 -0.000084270 0.000031296 15 1 -0.000044769 -0.000167972 -0.000009393 16 1 -0.000042631 -0.000063327 0.000135109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344949 RMS 0.000133233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000466091 RMS 0.000087477 Search for a saddle point. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02902 0.00298 0.00679 0.01166 0.01384 Eigenvalues --- 0.01605 0.01827 0.02035 0.02177 0.02287 Eigenvalues --- 0.02541 0.02849 0.03043 0.03132 0.04134 Eigenvalues --- 0.04937 0.06458 0.06866 0.07569 0.09070 Eigenvalues --- 0.09615 0.09898 0.10960 0.11310 0.12714 Eigenvalues --- 0.13385 0.16368 0.19471 0.29073 0.30458 Eigenvalues --- 0.34091 0.34728 0.35299 0.35353 0.36434 Eigenvalues --- 0.36480 0.39164 0.39394 0.39812 0.53283 Eigenvalues --- 0.56917 0.59084 Eigenvectors required to have negative eigenvalues: R8 R16 D33 D1 D31 1 0.40500 0.30126 0.26997 -0.26842 -0.25002 A32 D5 D13 D2 D28 1 0.23176 0.22041 0.21583 -0.19998 -0.18649 RFO step: Lambda0=5.403204152D-07 Lambda=-9.11529083D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00476541 RMS(Int)= 0.00001408 Iteration 2 RMS(Cart)= 0.00001588 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61407 -0.00003 0.00000 -0.00023 -0.00023 2.61384 R2 2.04889 -0.00011 0.00000 -0.00028 -0.00028 2.04861 R3 2.05473 0.00001 0.00000 -0.00001 -0.00001 2.05472 R4 2.65766 0.00047 0.00000 0.00171 0.00171 2.65936 R5 2.05813 0.00000 0.00000 -0.00004 -0.00004 2.05809 R6 2.61391 0.00003 0.00000 -0.00054 -0.00054 2.61337 R7 2.05806 0.00000 0.00000 0.00000 0.00000 2.05807 R8 4.28769 -0.00008 0.00000 0.00595 0.00594 4.29363 R9 2.05480 -0.00001 0.00000 -0.00010 -0.00010 2.05470 R10 2.04866 -0.00004 0.00000 -0.00023 -0.00023 2.04843 R11 4.80607 -0.00010 0.00000 -0.00328 -0.00328 4.80279 R12 2.61952 0.00013 0.00000 -0.00028 -0.00029 2.61923 R13 4.57766 0.00006 0.00000 0.00212 0.00212 4.57979 R14 2.05277 -0.00003 0.00000 0.00002 0.00002 2.05279 R15 2.04896 0.00001 0.00000 -0.00011 -0.00011 2.04885 R16 4.58734 -0.00025 0.00000 -0.00780 -0.00780 4.57954 R17 2.05285 0.00002 0.00000 -0.00007 -0.00007 2.05279 R18 2.04876 0.00004 0.00000 0.00009 0.00009 2.04885 A1 2.10614 0.00003 0.00000 -0.00012 -0.00012 2.10603 A2 2.09409 0.00001 0.00000 0.00072 0.00072 2.09481 A3 1.99750 -0.00004 0.00000 0.00027 0.00027 1.99777 A4 2.12997 0.00002 0.00000 -0.00036 -0.00036 2.12961 A5 2.07101 -0.00002 0.00000 0.00032 0.00032 2.07133 A6 2.05779 0.00000 0.00000 0.00007 0.00007 2.05785 A7 2.12961 -0.00004 0.00000 -0.00008 -0.00008 2.12953 A8 2.05844 0.00002 0.00000 -0.00017 -0.00017 2.05827 A9 2.07089 0.00002 0.00000 0.00038 0.00038 2.07127 A10 1.78443 -0.00014 0.00000 0.00040 0.00039 1.78482 A11 2.09512 0.00001 0.00000 0.00019 0.00019 2.09531 A12 2.10703 -0.00009 0.00000 -0.00088 -0.00088 2.10615 A13 1.63684 -0.00010 0.00000 0.00292 0.00292 1.63977 A14 1.82304 0.00008 0.00000 0.00036 0.00037 1.82341 A15 1.99701 0.00007 0.00000 0.00100 0.00100 1.99800 A16 1.55043 0.00003 0.00000 -0.00193 -0.00193 1.54850 A17 1.90723 0.00009 0.00000 -0.00182 -0.00183 1.90540 A18 1.90454 -0.00005 0.00000 -0.00081 -0.00082 1.90372 A19 1.57843 0.00010 0.00000 0.00395 0.00395 1.58239 A20 1.72111 -0.00006 0.00000 0.00233 0.00232 1.72343 A21 2.09420 -0.00002 0.00000 0.00039 0.00039 2.09460 A22 2.09457 0.00008 0.00000 0.00049 0.00049 2.09507 A23 1.30030 0.00012 0.00000 0.00193 0.00194 1.30224 A24 2.04962 -0.00003 0.00000 -0.00565 -0.00565 2.04397 A25 2.01037 -0.00008 0.00000 -0.00021 -0.00022 2.01015 A26 1.73203 0.00012 0.00000 -0.00302 -0.00304 1.72899 A27 2.09309 -0.00001 0.00000 0.00060 0.00060 2.09369 A28 2.09573 -0.00002 0.00000 -0.00112 -0.00111 2.09462 A29 1.30285 -0.00015 0.00000 0.00116 0.00117 1.30402 A30 2.03835 -0.00004 0.00000 0.00302 0.00302 2.04137 A31 2.00881 0.00005 0.00000 0.00035 0.00035 2.00916 A32 1.20225 -0.00021 0.00000 0.00045 0.00045 1.20270 D1 0.58398 0.00001 0.00000 -0.00330 -0.00329 0.58069 D2 -2.79826 0.00004 0.00000 -0.00316 -0.00316 -2.80143 D3 -3.01379 0.00000 0.00000 -0.00103 -0.00103 -3.01481 D4 -0.11285 0.00002 0.00000 -0.00090 -0.00090 -0.11375 D5 -1.76765 0.00005 0.00000 0.00092 0.00093 -1.76672 D6 1.80645 0.00005 0.00000 -0.00135 -0.00134 1.80511 D7 0.00144 0.00008 0.00000 -0.00147 -0.00148 -0.00004 D8 2.90495 0.00003 0.00000 -0.00082 -0.00083 2.90412 D9 -2.90124 0.00006 0.00000 -0.00164 -0.00164 -2.90288 D10 0.00228 0.00001 0.00000 -0.00099 -0.00099 0.00128 D11 1.01270 -0.00005 0.00000 -0.00179 -0.00179 1.01091 D12 3.01747 -0.00005 0.00000 -0.00094 -0.00094 3.01653 D13 -0.57684 -0.00004 0.00000 0.00011 0.00011 -0.57674 D14 1.43200 -0.00003 0.00000 -0.00041 -0.00042 1.43158 D15 -1.88919 -0.00001 0.00000 -0.00237 -0.00237 -1.89155 D16 0.11559 -0.00001 0.00000 -0.00152 -0.00152 0.11407 D17 2.80446 0.00001 0.00000 -0.00047 -0.00047 2.80399 D18 -1.46989 0.00002 0.00000 -0.00099 -0.00100 -1.47088 D19 -0.87705 0.00002 0.00000 0.00846 0.00846 -0.86859 D20 -3.00843 0.00001 0.00000 0.00658 0.00658 -3.00185 D21 -3.07263 0.00004 0.00000 0.00789 0.00789 -3.06474 D22 1.07916 0.00003 0.00000 0.00601 0.00601 1.08518 D23 -0.42656 -0.00009 0.00000 -0.00844 -0.00843 -0.43499 D24 -1.77977 0.00002 0.00000 -0.00813 -0.00812 -1.78789 D25 1.81537 -0.00005 0.00000 -0.00778 -0.00778 1.80759 D26 0.01097 -0.00011 0.00000 -0.00738 -0.00739 0.00359 D27 -1.34224 0.00000 0.00000 -0.00707 -0.00708 -1.34931 D28 2.25290 -0.00007 0.00000 -0.00673 -0.00674 2.24617 D29 1.35522 0.00000 0.00000 -0.00384 -0.00385 1.35137 D30 0.00201 0.00010 0.00000 -0.00354 -0.00354 -0.00153 D31 -2.68604 0.00004 0.00000 -0.00319 -0.00319 -2.68923 D32 -2.23575 -0.00007 0.00000 -0.00220 -0.00220 -2.23795 D33 2.69423 0.00004 0.00000 -0.00190 -0.00189 2.69234 D34 0.00618 -0.00003 0.00000 -0.00155 -0.00155 0.00463 D35 2.00161 0.00016 0.00000 0.00849 0.00848 2.01009 D36 -2.21072 0.00012 0.00000 0.00982 0.00982 -2.20090 D37 -0.27797 0.00012 0.00000 0.01041 0.01042 -0.26755 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.017969 0.001800 NO RMS Displacement 0.004769 0.001200 NO Predicted change in Energy=-4.293921D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073687 0.014886 0.097192 2 6 0 -0.040589 -0.210531 1.457090 3 6 0 1.082502 -0.247073 2.304292 4 6 0 2.367008 -0.059810 1.827328 5 6 0 2.229160 1.992734 0.862729 6 6 0 1.126283 2.025858 0.023881 7 1 0 -1.024646 -0.137873 1.918041 8 1 0 0.912408 -0.202142 3.379071 9 1 0 0.937243 -0.342831 -0.451927 10 1 0 -0.818780 0.154118 -0.508089 11 1 0 3.199347 0.021799 2.522145 12 1 0 2.642405 -0.395118 0.833979 13 1 0 3.225639 1.877666 0.445821 14 1 0 2.187974 2.475399 1.832698 15 1 0 1.259193 1.938114 -1.050669 16 1 0 0.223066 2.538265 0.335549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383183 0.000000 3 C 2.440824 1.407274 0.000000 4 C 2.873721 2.440557 1.382938 0.000000 5 C 3.023904 3.218603 2.899942 2.272090 0.000000 6 C 2.270978 2.901226 3.220000 3.023546 1.386038 7 H 2.131939 1.089092 2.145038 3.393765 4.029941 8 H 3.394302 2.145293 1.089083 2.131672 3.589331 9 H 1.084076 2.148955 2.761704 2.705427 2.975270 10 H 1.087313 2.144873 3.418379 3.955905 3.814393 11 H 3.956033 3.418407 2.144944 1.087299 2.753092 12 H 2.703566 2.760580 2.148728 1.083982 2.423518 13 H 3.677811 4.006430 3.544215 2.529747 1.086289 14 H 3.679173 3.510241 2.975957 2.541528 1.084205 15 H 2.534129 3.548938 4.007745 3.674482 2.145905 16 H 2.539010 2.980478 3.517483 3.684004 2.144745 6 7 8 9 10 6 C 0.000000 7 H 3.591109 0.000000 8 H 4.033240 2.427121 0.000000 9 H 2.423389 3.083466 3.833660 0.000000 10 H 2.751304 2.452294 4.270122 1.825851 0.000000 11 H 3.815124 4.269959 2.452460 3.754354 5.034399 12 H 2.969177 3.832574 3.083443 2.136321 3.752681 13 H 2.146460 4.928970 4.275581 3.312599 4.498654 14 H 2.145016 4.142149 3.344782 3.837480 4.461860 15 H 1.086288 4.282392 4.931891 2.380094 2.791954 16 H 1.084204 3.350042 4.153077 3.070974 2.735202 11 12 13 14 15 11 H 0.000000 12 H 1.825899 0.000000 13 H 2.784970 2.378314 0.000000 14 H 2.741964 3.073079 1.832337 0.000000 15 H 4.494603 3.302899 2.471850 3.076542 0.000000 16 H 4.469010 3.834889 3.076360 2.471086 1.831759 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444373 1.437884 0.488183 2 6 0 1.322312 0.705221 -0.290035 3 6 0 1.324396 -0.702051 -0.288898 4 6 0 0.448774 -1.435832 0.490441 5 6 0 -1.574937 -0.695397 -0.229797 6 6 0 -1.578145 0.690628 -0.224818 7 1 0 1.869588 1.215117 -1.081626 8 1 0 1.874070 -1.211998 -1.078780 9 1 0 0.125066 1.070312 1.456767 10 1 0 0.389015 2.517962 0.375854 11 1 0 0.397312 -2.516428 0.381429 12 1 0 0.125540 -1.066008 1.456758 13 1 0 -2.072469 -1.242746 0.565749 14 1 0 -1.469536 -1.234532 -1.164529 15 1 0 -2.079671 1.229079 0.574283 16 1 0 -1.479552 1.236521 -1.156365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3421701 3.4576265 2.2553110 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9862477945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757727. SCF Done: E(RB3LYP) = -234.543895328 A.U. after 9 cycles Convg = 0.8012D-08 -V/T = 2.0103 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 0.000042662 0.000080122 -0.000104441 2 6 0.000113593 0.000082219 0.000093455 3 6 -0.000209422 -0.000067199 -0.000084251 4 6 0.000163589 0.000176813 -0.000072770 5 6 0.000091899 -0.000153441 0.000073688 6 6 -0.000104777 0.000176601 0.000011132 7 1 -0.000003022 -0.000002494 -0.000015625 8 1 -0.000014445 -0.000000534 -0.000004421 9 1 -0.000012041 -0.000023177 0.000039729 10 1 -0.000013321 -0.000038547 0.000010768 11 1 -0.000016293 -0.000007579 0.000030077 12 1 -0.000001814 -0.000089977 0.000011654 13 1 -0.000019435 0.000059974 -0.000012338 14 1 0.000030023 -0.000020890 0.000007726 15 1 -0.000011126 -0.000123232 -0.000018419 16 1 -0.000036070 -0.000048657 0.000034038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209422 RMS 0.000077195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125669 RMS 0.000039741 Search for a saddle point. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03027 0.00243 0.00742 0.01154 0.01429 Eigenvalues --- 0.01603 0.01872 0.02035 0.02179 0.02244 Eigenvalues --- 0.02539 0.02838 0.03007 0.03078 0.04119 Eigenvalues --- 0.04987 0.06468 0.06866 0.07565 0.09081 Eigenvalues --- 0.09620 0.09903 0.10983 0.11269 0.12719 Eigenvalues --- 0.13393 0.16359 0.19416 0.29083 0.30790 Eigenvalues --- 0.34082 0.34781 0.35302 0.35349 0.36435 Eigenvalues --- 0.36480 0.39160 0.39396 0.39808 0.53297 Eigenvalues --- 0.56951 0.59102 Eigenvectors required to have negative eigenvalues: R8 R16 D33 D1 D31 1 0.40879 0.32559 0.26520 -0.25738 -0.24857 A32 D13 D5 D2 D17 1 0.23107 0.21907 0.21745 -0.18849 0.17765 RFO step: Lambda0=2.690623663D-07 Lambda=-2.72504120D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00333893 RMS(Int)= 0.00000679 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61384 -0.00001 0.00000 -0.00013 -0.00013 2.61370 R2 2.04861 -0.00006 0.00000 -0.00006 -0.00006 2.04854 R3 2.05472 0.00000 0.00000 -0.00002 -0.00002 2.05471 R4 2.65936 -0.00012 0.00000 -0.00097 -0.00097 2.65840 R5 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R6 2.61337 0.00012 0.00000 0.00016 0.00016 2.61353 R7 2.05807 0.00000 0.00000 0.00003 0.00003 2.05810 R8 4.29363 -0.00007 0.00000 0.00051 0.00051 4.29414 R9 2.05470 0.00001 0.00000 0.00000 0.00000 2.05469 R10 2.04843 0.00000 0.00000 0.00012 0.00013 2.04856 R11 4.80279 -0.00004 0.00000 -0.00296 -0.00296 4.79983 R12 2.61923 0.00012 0.00000 0.00007 0.00006 2.61930 R13 4.57979 0.00005 0.00000 0.00206 0.00206 4.58185 R14 2.05279 -0.00002 0.00000 0.00000 0.00000 2.05279 R15 2.04885 0.00000 0.00000 -0.00004 -0.00004 2.04881 R16 4.57954 -0.00005 0.00000 0.00038 0.00038 4.57992 R17 2.05279 0.00003 0.00000 0.00002 0.00002 2.05280 R18 2.04885 0.00002 0.00000 -0.00001 -0.00001 2.04884 A1 2.10603 0.00000 0.00000 0.00005 0.00005 2.10608 A2 2.09481 -0.00002 0.00000 -0.00017 -0.00017 2.09464 A3 1.99777 0.00001 0.00000 0.00039 0.00039 1.99815 A4 2.12961 0.00004 0.00000 0.00038 0.00037 2.12998 A5 2.07133 -0.00003 0.00000 -0.00023 -0.00023 2.07110 A6 2.05785 0.00000 0.00000 0.00009 0.00009 2.05795 A7 2.12953 0.00001 0.00000 0.00048 0.00048 2.13001 A8 2.05827 -0.00002 0.00000 -0.00031 -0.00031 2.05796 A9 2.07127 0.00000 0.00000 -0.00031 -0.00031 2.07096 A10 1.78482 -0.00009 0.00000 0.00036 0.00036 1.78518 A11 2.09531 0.00002 0.00000 -0.00047 -0.00047 2.09484 A12 2.10615 -0.00001 0.00000 -0.00019 -0.00019 2.10596 A13 1.63977 -0.00006 0.00000 0.00266 0.00266 1.64242 A14 1.82341 0.00004 0.00000 0.00004 0.00004 1.82345 A15 1.99800 0.00000 0.00000 0.00016 0.00016 1.99817 A16 1.54850 0.00001 0.00000 -0.00227 -0.00227 1.54623 A17 1.90540 0.00005 0.00000 0.00049 0.00048 1.90588 A18 1.90372 -0.00003 0.00000 0.00091 0.00090 1.90462 A19 1.58239 0.00004 0.00000 0.00223 0.00223 1.58461 A20 1.72343 -0.00001 0.00000 0.00343 0.00343 1.72686 A21 2.09460 0.00000 0.00000 -0.00071 -0.00071 2.09388 A22 2.09507 0.00003 0.00000 0.00027 0.00027 2.09534 A23 1.30224 0.00003 0.00000 0.00000 0.00001 1.30225 A24 2.04397 0.00000 0.00000 -0.00268 -0.00269 2.04129 A25 2.01015 -0.00004 0.00000 -0.00012 -0.00012 2.01003 A26 1.72899 0.00002 0.00000 -0.00316 -0.00316 1.72583 A27 2.09369 -0.00002 0.00000 0.00022 0.00021 2.09390 A28 2.09462 0.00003 0.00000 0.00079 0.00079 2.09541 A29 1.30402 -0.00006 0.00000 -0.00040 -0.00039 1.30362 A30 2.04137 -0.00002 0.00000 0.00056 0.00057 2.04194 A31 2.00916 0.00001 0.00000 0.00041 0.00041 2.00957 A32 1.20270 -0.00013 0.00000 0.00051 0.00051 1.20321 D1 0.58069 0.00000 0.00000 -0.00263 -0.00263 0.57806 D2 -2.80143 0.00003 0.00000 -0.00150 -0.00150 -2.80292 D3 -3.01481 -0.00003 0.00000 -0.00186 -0.00186 -3.01667 D4 -0.11375 0.00000 0.00000 -0.00072 -0.00072 -0.11447 D5 -1.76672 0.00001 0.00000 0.00197 0.00197 -1.76475 D6 1.80511 0.00005 0.00000 0.00136 0.00136 1.80648 D7 -0.00004 0.00004 0.00000 -0.00027 -0.00027 -0.00031 D8 2.90412 0.00003 0.00000 -0.00099 -0.00099 2.90313 D9 -2.90288 0.00002 0.00000 -0.00135 -0.00135 -2.90424 D10 0.00128 0.00001 0.00000 -0.00208 -0.00208 -0.00080 D11 1.01091 -0.00001 0.00000 -0.00091 -0.00090 1.01000 D12 3.01653 -0.00001 0.00000 -0.00082 -0.00082 3.01571 D13 -0.57674 -0.00002 0.00000 -0.00204 -0.00204 -0.57878 D14 1.43158 0.00000 0.00000 0.00031 0.00030 1.43189 D15 -1.89155 0.00001 0.00000 -0.00018 -0.00018 -1.89173 D16 0.11407 0.00000 0.00000 -0.00009 -0.00009 0.11397 D17 2.80399 0.00000 0.00000 -0.00132 -0.00132 2.80267 D18 -1.47088 0.00002 0.00000 0.00104 0.00103 -1.46985 D19 -0.86859 0.00004 0.00000 0.00637 0.00637 -0.86222 D20 -3.00185 0.00003 0.00000 0.00600 0.00600 -2.99585 D21 -3.06474 0.00004 0.00000 0.00670 0.00671 -3.05804 D22 1.08518 0.00003 0.00000 0.00634 0.00634 1.09151 D23 -0.43499 -0.00003 0.00000 -0.00549 -0.00549 -0.44048 D24 -1.78789 0.00004 0.00000 -0.00329 -0.00328 -1.79117 D25 1.80759 -0.00003 0.00000 -0.00694 -0.00694 1.80065 D26 0.00359 -0.00003 0.00000 -0.00434 -0.00434 -0.00075 D27 -1.34931 0.00004 0.00000 -0.00213 -0.00214 -1.35145 D28 2.24617 -0.00002 0.00000 -0.00579 -0.00579 2.24038 D29 1.35137 0.00000 0.00000 -0.00244 -0.00244 1.34893 D30 -0.00153 0.00006 0.00000 -0.00024 -0.00024 -0.00177 D31 -2.68923 0.00000 0.00000 -0.00389 -0.00389 -2.69313 D32 -2.23795 -0.00004 0.00000 -0.00390 -0.00390 -2.24185 D33 2.69234 0.00003 0.00000 -0.00170 -0.00170 2.69064 D34 0.00463 -0.00004 0.00000 -0.00535 -0.00535 -0.00072 D35 2.01009 0.00006 0.00000 0.00490 0.00490 2.01499 D36 -2.20090 0.00004 0.00000 0.00582 0.00582 -2.19508 D37 -0.26755 0.00003 0.00000 0.00605 0.00605 -0.26150 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.012420 0.001800 NO RMS Displacement 0.003340 0.001200 NO Predicted change in Energy=-1.227998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074752 0.014387 0.096042 2 6 0 -0.040414 -0.210459 1.455888 3 6 0 1.081374 -0.246453 2.303991 4 6 0 2.366700 -0.059529 1.828860 5 6 0 2.230707 1.991811 0.860809 6 6 0 1.124862 2.027596 0.025931 7 1 0 -1.025077 -0.138832 1.915706 8 1 0 0.909845 -0.200152 3.378499 9 1 0 0.939884 -0.341213 -0.451904 10 1 0 -0.817494 0.151406 -0.510056 11 1 0 3.197556 0.023137 2.525321 12 1 0 2.643933 -0.397205 0.836752 13 1 0 3.225195 1.875548 0.439504 14 1 0 2.194510 2.474588 1.830896 15 1 0 1.253575 1.941007 -1.049232 16 1 0 0.221991 2.537823 0.342122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383113 0.000000 3 C 2.440567 1.406763 0.000000 4 C 2.874221 2.440509 1.383023 0.000000 5 C 3.023775 3.219022 2.900615 2.272359 0.000000 6 C 2.271708 2.900264 3.219122 3.024699 1.386072 7 H 2.131732 1.089093 2.144640 3.393815 4.031448 8 H 3.393808 2.144652 1.089098 2.131568 3.590005 9 H 1.084042 2.148895 2.761151 2.705002 2.971942 10 H 1.087305 2.144699 3.418019 3.956528 3.815481 11 H 3.956436 3.417997 2.144736 1.087297 2.753375 12 H 2.705319 2.761145 2.148745 1.084049 2.424610 13 H 3.675212 4.006078 3.546148 2.532163 1.086288 14 H 3.681805 3.513545 2.977743 2.539962 1.084183 15 H 2.532417 3.546665 4.007335 3.677582 2.146072 16 H 2.539678 2.976975 3.512785 3.681902 2.145252 6 7 8 9 10 6 C 0.000000 7 H 3.589833 0.000000 8 H 4.030981 2.426406 0.000000 9 H 2.423592 3.083440 3.833117 0.000000 10 H 2.753202 2.451867 4.269444 1.826042 0.000000 11 H 3.815871 4.269484 2.451814 3.754159 5.034938 12 H 2.973999 3.833084 3.083240 2.137184 3.754510 13 H 2.146057 4.929677 4.278676 3.306249 4.496406 14 H 2.145192 4.147638 3.346591 3.835883 4.466476 15 H 1.086296 4.278883 4.930265 2.379859 2.789750 16 H 1.084198 3.346017 4.145990 3.071594 2.738927 11 12 13 14 15 11 H 0.000000 12 H 1.826048 0.000000 13 H 2.789772 2.379302 0.000000 14 H 2.738237 3.072051 1.832248 0.000000 15 H 4.498302 3.310176 2.471418 3.076558 0.000000 16 H 4.465870 3.837298 3.076902 2.472101 1.831999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445203 1.437301 0.489599 2 6 0 1.322297 0.704639 -0.289447 3 6 0 1.323744 -0.702124 -0.289755 4 6 0 0.448474 -1.436918 0.489174 5 6 0 -1.576181 -0.694298 -0.226997 6 6 0 -1.577280 0.691773 -0.227625 7 1 0 1.870368 1.215190 -1.080067 8 1 0 1.872232 -1.211215 -1.081033 9 1 0 0.124034 1.068125 1.456919 10 1 0 0.391968 2.517677 0.379217 11 1 0 0.396651 -2.517258 0.377838 12 1 0 0.127432 -1.069056 1.457043 13 1 0 -2.074450 -1.236995 0.571270 14 1 0 -1.473333 -1.237613 -1.159565 15 1 0 -2.077817 1.234420 0.569268 16 1 0 -1.474624 1.234487 -1.160581 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3414801 3.4576528 2.2552318 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9850681892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757727. SCF Done: E(RB3LYP) = -234.543896255 A.U. after 8 cycles Convg = 0.8873D-08 -V/T = 2.0103 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 0.000042786 0.000045048 -0.000047429 2 6 -0.000222985 -0.000020325 -0.000153553 3 6 0.000160083 0.000018890 0.000206398 4 6 0.000082164 0.000069216 -0.000087513 5 6 -0.000010378 -0.000023997 0.000008655 6 6 -0.000026802 0.000011741 0.000008173 7 1 -0.000005009 0.000005489 -0.000010938 8 1 -0.000003354 -0.000012746 0.000004285 9 1 -0.000032276 -0.000049310 0.000014562 10 1 0.000007101 0.000017688 -0.000012922 11 1 0.000007072 -0.000003640 -0.000000251 12 1 -0.000005063 -0.000016098 0.000015723 13 1 0.000004711 0.000026669 0.000010005 14 1 -0.000001775 -0.000021604 0.000015522 15 1 -0.000010586 -0.000062440 0.000003221 16 1 0.000014311 0.000015418 0.000026062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222985 RMS 0.000061433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000276962 RMS 0.000036570 Search for a saddle point. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03132 0.00187 0.00745 0.01162 0.01450 Eigenvalues --- 0.01686 0.01877 0.02032 0.02184 0.02199 Eigenvalues --- 0.02497 0.02807 0.02941 0.03114 0.04105 Eigenvalues --- 0.05018 0.06480 0.06864 0.07563 0.09086 Eigenvalues --- 0.09618 0.09901 0.10990 0.11249 0.12719 Eigenvalues --- 0.13394 0.16353 0.19437 0.29084 0.30926 Eigenvalues --- 0.34080 0.34803 0.35304 0.35350 0.36435 Eigenvalues --- 0.36481 0.39158 0.39396 0.39806 0.53304 Eigenvalues --- 0.56986 0.59109 Eigenvectors required to have negative eigenvalues: R8 R16 D33 D1 D31 1 0.41287 0.32659 0.26201 -0.24984 -0.24634 A32 D13 D5 D2 D17 1 0.23458 0.22822 0.21400 -0.18680 0.18370 RFO step: Lambda0=4.702570911D-08 Lambda=-7.33978532D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076105 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61370 0.00001 0.00000 -0.00003 -0.00003 2.61367 R2 2.04854 -0.00004 0.00000 -0.00002 -0.00002 2.04852 R3 2.05471 0.00000 0.00000 0.00001 0.00001 2.05472 R4 2.65840 0.00028 0.00000 0.00128 0.00128 2.65968 R5 2.05809 0.00000 0.00000 -0.00002 -0.00002 2.05807 R6 2.61353 0.00007 0.00000 0.00001 0.00001 2.61354 R7 2.05810 0.00000 0.00000 -0.00001 -0.00001 2.05809 R8 4.29414 -0.00003 0.00000 0.00131 0.00131 4.29545 R9 2.05469 0.00000 0.00000 0.00002 0.00002 2.05471 R10 2.04856 -0.00001 0.00000 -0.00009 -0.00009 2.04847 R11 4.79983 -0.00002 0.00000 -0.00018 -0.00018 4.79965 R12 2.61930 0.00001 0.00000 -0.00019 -0.00019 2.61911 R13 4.58185 0.00001 0.00000 0.00024 0.00024 4.58209 R14 2.05279 0.00000 0.00000 0.00001 0.00001 2.05279 R15 2.04881 0.00001 0.00000 -0.00002 -0.00002 2.04879 R16 4.57992 0.00000 0.00000 0.00154 0.00154 4.58147 R17 2.05280 0.00000 0.00000 -0.00004 -0.00004 2.05277 R18 2.04884 0.00000 0.00000 0.00000 0.00000 2.04883 A1 2.10608 0.00001 0.00000 -0.00036 -0.00036 2.10572 A2 2.09464 0.00001 0.00000 0.00038 0.00038 2.09502 A3 1.99815 -0.00003 0.00000 -0.00008 -0.00008 1.99807 A4 2.12998 -0.00002 0.00000 -0.00032 -0.00032 2.12966 A5 2.07110 0.00000 0.00000 0.00011 0.00011 2.07121 A6 2.05795 0.00001 0.00000 0.00000 0.00000 2.05795 A7 2.13001 -0.00003 0.00000 -0.00014 -0.00014 2.12988 A8 2.05796 0.00001 0.00000 -0.00006 -0.00006 2.05790 A9 2.07096 0.00002 0.00000 0.00026 0.00026 2.07122 A10 1.78518 -0.00004 0.00000 -0.00009 -0.00009 1.78509 A11 2.09484 0.00000 0.00000 0.00013 0.00013 2.09497 A12 2.10596 0.00000 0.00000 0.00011 0.00011 2.10607 A13 1.64242 -0.00004 0.00000 0.00009 0.00009 1.64251 A14 1.82345 0.00002 0.00000 -0.00004 -0.00004 1.82341 A15 1.99817 0.00000 0.00000 0.00001 0.00001 1.99818 A16 1.54623 0.00001 0.00000 -0.00017 -0.00017 1.54606 A17 1.90588 0.00003 0.00000 -0.00050 -0.00050 1.90538 A18 1.90462 0.00000 0.00000 -0.00029 -0.00029 1.90433 A19 1.58461 0.00000 0.00000 0.00016 0.00016 1.58478 A20 1.72686 -0.00001 0.00000 0.00012 0.00012 1.72699 A21 2.09388 0.00000 0.00000 0.00037 0.00037 2.09425 A22 2.09534 0.00001 0.00000 -0.00002 -0.00002 2.09531 A23 1.30225 0.00001 0.00000 0.00002 0.00002 1.30227 A24 2.04129 0.00000 0.00000 -0.00086 -0.00086 2.04043 A25 2.01003 -0.00001 0.00000 0.00003 0.00003 2.01006 A26 1.72583 0.00005 0.00000 -0.00026 -0.00026 1.72557 A27 2.09390 -0.00001 0.00000 0.00032 0.00032 2.09422 A28 2.09541 -0.00002 0.00000 -0.00049 -0.00049 2.09492 A29 1.30362 -0.00005 0.00000 -0.00048 -0.00048 1.30315 A30 2.04194 -0.00001 0.00000 0.00065 0.00065 2.04259 A31 2.00957 0.00002 0.00000 0.00029 0.00029 2.00986 A32 1.20321 -0.00006 0.00000 -0.00111 -0.00111 1.20210 D1 0.57806 0.00004 0.00000 0.00096 0.00096 0.57902 D2 -2.80292 0.00003 0.00000 -0.00003 -0.00003 -2.80295 D3 -3.01667 0.00003 0.00000 0.00079 0.00079 -3.01588 D4 -0.11447 0.00001 0.00000 -0.00020 -0.00020 -0.11467 D5 -1.76475 0.00001 0.00000 -0.00062 -0.00062 -1.76537 D6 1.80648 0.00001 0.00000 -0.00058 -0.00058 1.80590 D7 -0.00031 0.00001 0.00000 -0.00028 -0.00028 -0.00059 D8 2.90313 0.00000 0.00000 0.00005 0.00005 2.90318 D9 -2.90424 0.00003 0.00000 0.00069 0.00069 -2.90355 D10 -0.00080 0.00002 0.00000 0.00102 0.00102 0.00023 D11 1.01000 -0.00001 0.00000 -0.00002 -0.00002 1.00998 D12 3.01571 -0.00001 0.00000 -0.00008 -0.00008 3.01563 D13 -0.57878 -0.00001 0.00000 0.00057 0.00057 -0.57821 D14 1.43189 0.00000 0.00000 0.00006 0.00006 1.43195 D15 -1.89173 0.00000 0.00000 -0.00032 -0.00032 -1.89205 D16 0.11397 0.00000 0.00000 -0.00037 -0.00037 0.11360 D17 2.80267 0.00000 0.00000 0.00027 0.00027 2.80294 D18 -1.46985 0.00001 0.00000 -0.00023 -0.00024 -1.47008 D19 -0.86222 -0.00001 0.00000 0.00086 0.00086 -0.86136 D20 -2.99585 -0.00001 0.00000 0.00046 0.00046 -2.99539 D21 -3.05804 -0.00001 0.00000 0.00078 0.00078 -3.05726 D22 1.09151 -0.00001 0.00000 0.00038 0.00038 1.09189 D23 -0.44048 -0.00001 0.00000 -0.00085 -0.00085 -0.44133 D24 -1.79117 0.00002 0.00000 -0.00016 -0.00016 -1.79133 D25 1.80065 0.00001 0.00000 -0.00054 -0.00054 1.80011 D26 -0.00075 -0.00001 0.00000 -0.00076 -0.00076 -0.00151 D27 -1.35145 0.00001 0.00000 -0.00008 -0.00008 -1.35152 D28 2.24038 0.00001 0.00000 -0.00046 -0.00046 2.23992 D29 1.34893 -0.00001 0.00000 -0.00066 -0.00066 1.34827 D30 -0.00177 0.00002 0.00000 0.00003 0.00003 -0.00174 D31 -2.69313 0.00001 0.00000 -0.00035 -0.00035 -2.69348 D32 -2.24185 -0.00001 0.00000 0.00029 0.00029 -2.24156 D33 2.69064 0.00001 0.00000 0.00098 0.00098 2.69162 D34 -0.00072 0.00001 0.00000 0.00060 0.00060 -0.00012 D35 2.01499 0.00005 0.00000 0.00153 0.00153 2.01652 D36 -2.19508 0.00003 0.00000 0.00191 0.00191 -2.19317 D37 -0.26150 0.00004 0.00000 0.00196 0.00196 -0.25954 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003241 0.001800 NO RMS Displacement 0.000761 0.001200 YES Predicted change in Energy=-3.434846D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075207 0.014346 0.095724 2 6 0 -0.040691 -0.210495 1.455492 3 6 0 1.081447 -0.246400 2.304263 4 6 0 2.366833 -0.059702 1.829193 5 6 0 2.230824 1.992008 0.860295 6 6 0 1.124378 2.027539 0.026368 7 1 0 -1.025405 -0.137994 1.915046 8 1 0 0.909603 -0.200127 3.378716 9 1 0 0.940359 -0.342155 -0.451581 10 1 0 -0.816455 0.152123 -0.511071 11 1 0 3.197722 0.023173 2.525606 12 1 0 2.644085 -0.397139 0.837060 13 1 0 3.225127 1.875598 0.438583 14 1 0 2.195105 2.474351 1.830606 15 1 0 1.251860 1.940597 -1.048893 16 1 0 0.221902 2.537737 0.343725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383096 0.000000 3 C 2.440932 1.407443 0.000000 4 C 2.874360 2.441017 1.383027 0.000000 5 C 3.023640 3.219481 2.901134 2.273054 0.000000 6 C 2.271237 2.899755 3.218921 3.024971 1.385972 7 H 2.131780 1.089085 2.145243 3.394227 4.031430 8 H 3.394150 2.145217 1.089092 2.131727 3.590755 9 H 1.084031 2.148656 2.761114 2.704910 2.972311 10 H 1.087310 2.144918 3.418619 3.956644 3.814673 11 H 3.956577 3.418635 2.144827 1.087306 2.753990 12 H 2.705186 2.761398 2.148777 1.084002 2.424736 13 H 3.674752 4.006426 3.546688 2.532953 1.086292 14 H 3.681767 3.513956 2.977762 2.539865 1.084175 15 H 2.530830 3.545395 4.006950 3.678007 2.146162 16 H 2.539789 2.976199 3.511972 3.681581 2.144862 6 7 8 9 10 6 C 0.000000 7 H 3.588622 0.000000 8 H 4.030740 2.427024 0.000000 9 H 2.424407 3.083315 3.833053 0.000000 10 H 2.751883 2.452320 4.270105 1.825992 0.000000 11 H 3.816075 4.270077 2.452172 3.754037 5.035042 12 H 2.974188 3.833323 3.083384 2.136890 3.754262 13 H 2.146195 4.929656 4.279564 3.306204 4.495174 14 H 2.145081 4.147668 3.346937 3.836075 4.466059 15 H 1.086276 4.276845 4.929864 2.380078 2.786721 16 H 1.084196 3.344303 4.144877 3.072861 2.738616 11 12 13 14 15 11 H 0.000000 12 H 1.826024 0.000000 13 H 2.790680 2.379438 0.000000 14 H 2.737981 3.071509 1.832261 0.000000 15 H 4.498881 3.310607 2.471961 3.076706 0.000000 16 H 4.465327 3.837167 3.076814 2.471510 1.832150 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444288 1.437316 0.490003 2 6 0 1.321907 0.705693 -0.289399 3 6 0 1.324112 -0.701748 -0.290039 4 6 0 0.449411 -1.437040 0.489069 5 6 0 -1.576322 -0.694804 -0.226658 6 6 0 -1.577161 0.691168 -0.227998 7 1 0 1.868899 1.216723 -1.080446 8 1 0 1.872898 -1.210298 -1.081451 9 1 0 0.124360 1.067560 1.457500 10 1 0 0.389394 2.517641 0.379879 11 1 0 0.397874 -2.517393 0.377643 12 1 0 0.128059 -1.069327 1.456840 13 1 0 -2.074299 -1.237347 0.571901 14 1 0 -1.473023 -1.238589 -1.158892 15 1 0 -2.077185 1.234610 0.568647 16 1 0 -1.474382 1.232919 -1.161498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405464 3.4576317 2.2551553 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9747753940 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757727. SCF Done: E(RB3LYP) = -234.543896373 A.U. after 8 cycles Convg = 0.7776D-08 -V/T = 2.0103 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 0.000011085 -0.000000665 0.000014639 2 6 0.000162203 0.000026979 0.000100831 3 6 -0.000147505 -0.000007761 -0.000129811 4 6 -0.000004232 0.000030488 -0.000003607 5 6 0.000007061 -0.000008248 0.000018499 6 6 -0.000001237 0.000026482 0.000002679 7 1 0.000002012 -0.000008899 0.000005301 8 1 -0.000001078 0.000002375 -0.000003128 9 1 -0.000001688 -0.000005143 -0.000009451 10 1 -0.000009775 -0.000014795 0.000013834 11 1 -0.000005380 -0.000011261 0.000004625 12 1 -0.000004211 -0.000017498 -0.000011023 13 1 -0.000004435 0.000004995 0.000005317 14 1 0.000005261 0.000001517 0.000005800 15 1 0.000007519 -0.000012462 -0.000004087 16 1 -0.000015600 -0.000006105 -0.000010420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162203 RMS 0.000040945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000200842 RMS 0.000023260 Search for a saddle point. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03216 -0.00176 0.00738 0.01152 0.01450 Eigenvalues --- 0.01674 0.01919 0.02007 0.02104 0.02193 Eigenvalues --- 0.02384 0.02799 0.02888 0.03311 0.04092 Eigenvalues --- 0.05056 0.06471 0.06863 0.07554 0.09090 Eigenvalues --- 0.09620 0.09929 0.11022 0.11229 0.12788 Eigenvalues --- 0.13410 0.16348 0.19597 0.29129 0.32817 Eigenvalues --- 0.34143 0.34891 0.35327 0.35400 0.36435 Eigenvalues --- 0.36481 0.39157 0.39399 0.39804 0.53314 Eigenvalues --- 0.57172 0.59106 Eigenvectors required to have negative eigenvalues: R8 R16 D33 D31 D1 1 0.41655 0.32666 0.25587 -0.25342 -0.25201 A32 D13 D5 D2 D17 1 0.23528 0.22774 0.21656 -0.18509 0.18039 RFO step: Lambda0=2.599972671D-09 Lambda=-1.75862264D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10289512 RMS(Int)= 0.00723151 Iteration 2 RMS(Cart)= 0.00751378 RMS(Int)= 0.00259838 Iteration 3 RMS(Cart)= 0.00003923 RMS(Int)= 0.00259818 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00259818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61367 -0.00002 0.00000 -0.00671 -0.00599 2.60768 R2 2.04852 0.00001 0.00000 -0.00613 -0.00577 2.04275 R3 2.05472 0.00000 0.00000 0.00042 0.00042 2.05514 R4 2.65968 -0.00020 0.00000 0.04546 0.04569 2.70538 R5 2.05807 0.00000 0.00000 -0.00084 -0.00084 2.05723 R6 2.61354 -0.00001 0.00000 -0.00049 -0.00098 2.61256 R7 2.05809 0.00000 0.00000 -0.00074 -0.00074 2.05734 R8 4.29545 -0.00001 0.00000 -0.10324 -0.10781 4.18764 R9 2.05471 0.00000 0.00000 0.00141 0.00141 2.05612 R10 2.04847 0.00001 0.00000 0.00033 0.00138 2.04984 R11 4.79965 0.00000 0.00000 0.06047 0.06188 4.86153 R12 2.61911 0.00001 0.00000 -0.00628 -0.00660 2.61251 R13 4.58209 0.00001 0.00000 -0.06157 -0.06086 4.52123 R14 2.05279 -0.00001 0.00000 0.00110 0.00110 2.05390 R15 2.04879 0.00000 0.00000 0.00017 0.00218 2.05098 R16 4.58147 0.00000 0.00000 -0.04970 -0.04933 4.53214 R17 2.05277 0.00001 0.00000 -0.00024 -0.00024 2.05253 R18 2.04883 0.00001 0.00000 -0.00171 -0.00171 2.04713 A1 2.10572 -0.00001 0.00000 0.02621 0.02968 2.13541 A2 2.09502 -0.00002 0.00000 0.01091 0.00933 2.10435 A3 1.99807 0.00002 0.00000 -0.00931 -0.01278 1.98529 A4 2.12966 0.00002 0.00000 0.00587 0.00518 2.13484 A5 2.07121 0.00000 0.00000 0.00085 0.00061 2.07182 A6 2.05795 -0.00001 0.00000 -0.00107 -0.00106 2.05688 A7 2.12988 0.00001 0.00000 -0.00872 -0.01085 2.11903 A8 2.05790 -0.00001 0.00000 -0.00286 -0.00288 2.05501 A9 2.07122 -0.00001 0.00000 0.00526 0.00671 2.07793 A10 1.78509 0.00000 0.00000 -0.00244 -0.00631 1.77878 A11 2.09497 0.00000 0.00000 0.00956 0.01073 2.10570 A12 2.10607 -0.00001 0.00000 0.00741 0.00872 2.11479 A13 1.64251 0.00000 0.00000 -0.06772 -0.06483 1.57768 A14 1.82341 0.00001 0.00000 -0.02152 -0.02037 1.80304 A15 1.99818 0.00001 0.00000 -0.01372 -0.01599 1.98219 A16 1.54606 0.00000 0.00000 0.03972 0.04171 1.58777 A17 1.90538 0.00001 0.00000 0.02602 0.02090 1.92628 A18 1.90433 -0.00002 0.00000 0.02148 0.01426 1.91858 A19 1.58478 0.00000 0.00000 -0.05428 -0.05480 1.52998 A20 1.72699 -0.00002 0.00000 -0.05987 -0.06302 1.66396 A21 2.09425 0.00000 0.00000 -0.00837 -0.00735 2.08690 A22 2.09531 0.00001 0.00000 -0.00980 -0.00874 2.08657 A23 1.30227 0.00000 0.00000 0.00353 0.00644 1.30871 A24 2.04043 0.00001 0.00000 0.10898 0.10790 2.14833 A25 2.01006 -0.00001 0.00000 -0.00406 -0.00659 2.00347 A26 1.72557 -0.00001 0.00000 0.07459 0.06626 1.79183 A27 2.09422 0.00000 0.00000 -0.00094 -0.00149 2.09273 A28 2.09492 0.00001 0.00000 0.01335 0.01600 2.11092 A29 1.30315 0.00000 0.00000 -0.03639 -0.03189 1.27126 A30 2.04259 0.00000 0.00000 -0.07757 -0.07491 1.96768 A31 2.00986 0.00000 0.00000 -0.00026 -0.00220 2.00766 A32 1.20210 -0.00001 0.00000 0.09332 0.09157 1.29367 D1 0.57902 -0.00001 0.00000 -0.04535 -0.04406 0.53496 D2 -2.80295 0.00000 0.00000 -0.01810 -0.02001 -2.82297 D3 -3.01588 -0.00002 0.00000 0.02286 0.02696 -2.98892 D4 -0.11467 0.00000 0.00000 0.05012 0.05100 -0.06367 D5 -1.76537 0.00000 0.00000 0.03615 0.04277 -1.72261 D6 1.80590 0.00001 0.00000 -0.03285 -0.02837 1.77753 D7 -0.00059 0.00001 0.00000 0.03229 0.02890 0.02831 D8 2.90318 0.00001 0.00000 0.00247 -0.00168 2.90150 D9 -2.90355 -0.00001 0.00000 0.00499 0.00485 -2.89870 D10 0.00023 0.00000 0.00000 -0.02483 -0.02574 -0.02551 D11 1.00998 0.00001 0.00000 0.03133 0.03045 1.04043 D12 3.01563 0.00001 0.00000 0.00722 0.00544 3.02107 D13 -0.57821 0.00000 0.00000 0.01204 0.01041 -0.56781 D14 1.43195 0.00001 0.00000 -0.00031 -0.00548 1.42647 D15 -1.89205 0.00000 0.00000 0.06245 0.06272 -1.82933 D16 0.11360 0.00001 0.00000 0.03834 0.03771 0.15131 D17 2.80294 0.00000 0.00000 0.04315 0.04268 2.84562 D18 -1.47008 0.00001 0.00000 0.03080 0.02679 -1.44329 D19 -0.86136 0.00000 0.00000 -0.19985 -0.19846 -1.05982 D20 -2.99539 0.00000 0.00000 -0.17311 -0.17105 3.11674 D21 -3.05726 0.00000 0.00000 -0.19969 -0.19857 3.02736 D22 1.09189 0.00000 0.00000 -0.17295 -0.17116 0.92073 D23 -0.44133 0.00001 0.00000 0.18077 0.18526 -0.25607 D24 -1.79133 0.00001 0.00000 0.18133 0.18593 -1.60540 D25 1.80011 0.00000 0.00000 0.15072 0.15397 1.95408 D26 -0.00151 0.00001 0.00000 0.15263 0.15061 0.14910 D27 -1.35152 0.00001 0.00000 0.15319 0.15129 -1.20023 D28 2.23992 0.00000 0.00000 0.12258 0.11932 2.35924 D29 1.34827 0.00000 0.00000 0.12315 0.12289 1.47116 D30 -0.00174 0.00000 0.00000 0.12370 0.12356 0.12182 D31 -2.69348 -0.00001 0.00000 0.09309 0.09160 -2.60188 D32 -2.24156 0.00000 0.00000 0.06579 0.06757 -2.17398 D33 2.69162 0.00001 0.00000 0.06635 0.06825 2.75987 D34 -0.00012 0.00000 0.00000 0.03574 0.03628 0.03616 D35 2.01652 -0.00002 0.00000 -0.19430 -0.19544 1.82108 D36 -2.19317 -0.00002 0.00000 -0.21322 -0.21404 -2.40721 D37 -0.25954 -0.00002 0.00000 -0.22185 -0.21855 -0.47809 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.389605 0.001800 NO RMS Displacement 0.102702 0.001200 NO Predicted change in Energy=-4.742243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003629 0.002813 0.126305 2 6 0 -0.053909 -0.217886 1.487252 3 6 0 1.119903 -0.263031 2.305587 4 6 0 2.378230 -0.053171 1.772761 5 6 0 2.187098 1.991217 0.939321 6 6 0 1.197820 2.015894 -0.026063 7 1 0 -1.019732 -0.159174 1.986130 8 1 0 0.987481 -0.211766 3.384985 9 1 0 0.843911 -0.313111 -0.475884 10 1 0 -0.905786 0.172448 -0.445460 11 1 0 3.249471 0.020821 2.420316 12 1 0 2.616023 -0.355599 0.758546 13 1 0 3.228800 1.917721 0.638064 14 1 0 2.021956 2.492049 1.887918 15 1 0 1.453864 1.848226 -1.068201 16 1 0 0.273140 2.556007 0.137555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379925 0.000000 3 C 2.462927 1.431623 0.000000 4 C 2.890101 2.454373 1.382509 0.000000 5 C 3.063051 3.194132 2.843804 2.216005 0.000000 6 C 2.345592 2.974344 3.261313 2.984991 1.382479 7 H 2.128956 1.088642 2.165843 3.406304 4.000469 8 H 3.410719 2.164699 1.088698 2.135089 3.503354 9 H 1.080978 2.160799 2.795579 2.734614 3.019419 10 H 1.087533 2.147890 3.444027 3.969405 3.845969 11 H 3.974707 3.440917 2.151463 1.088054 2.684109 12 H 2.711602 2.771013 2.154130 1.084731 2.392531 13 H 3.785564 4.007257 3.461756 2.428049 1.086876 14 H 3.656942 3.437077 2.928927 2.572613 1.085330 15 H 2.633548 3.615596 3.993918 3.541303 2.142014 16 H 2.567404 3.102117 3.655728 3.730029 2.150593 6 7 8 9 10 6 C 0.000000 7 H 3.700997 0.000000 8 H 4.079456 2.447134 0.000000 9 H 2.398303 3.091662 3.864867 0.000000 10 H 2.828311 2.456743 4.290034 1.816076 0.000000 11 H 3.764885 4.294998 2.470078 3.779710 5.049933 12 H 2.872437 3.842428 3.093706 2.160094 3.759202 13 H 2.139061 4.917397 4.135674 3.450390 4.616796 14 H 2.137580 4.036149 3.259136 3.852828 4.404189 15 H 1.086150 4.413306 4.928686 2.322555 2.960403 16 H 1.083294 3.530008 4.326275 2.988968 2.722339 11 12 13 14 15 11 H 0.000000 12 H 1.817808 0.000000 13 H 2.602897 2.357540 0.000000 14 H 2.810197 3.120496 1.829880 0.000000 15 H 4.328205 3.089411 2.463040 3.078291 0.000000 16 H 4.527329 3.788427 3.064937 2.475120 1.830003 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587938 1.441783 0.443821 2 6 0 1.388165 0.605359 -0.307328 3 6 0 1.265564 -0.820106 -0.256671 4 6 0 0.308376 -1.433472 0.530034 5 6 0 -1.569427 -0.600915 -0.301460 6 6 0 -1.577776 0.774409 -0.161242 7 1 0 1.991363 1.035919 -1.104767 8 1 0 1.762320 -1.399420 -1.033133 9 1 0 0.195095 1.153627 1.408784 10 1 0 0.605534 2.516979 0.281423 11 1 0 0.151377 -2.508750 0.475354 12 1 0 -0.010451 -0.995796 1.469942 13 1 0 -2.107210 -1.216382 0.414981 14 1 0 -1.466492 -1.037612 -1.289712 15 1 0 -2.022090 1.226096 0.720963 16 1 0 -1.516492 1.422992 -1.026753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3163332 3.4397200 2.2407377 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4631056290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542520456 A.U. after 14 cycles Convg = 0.6007D-08 -V/T = 2.0104 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 -0.001795118 0.000302335 0.000714836 2 6 0.013107783 -0.001038090 0.005506234 3 6 -0.012013436 0.001162867 -0.010518414 4 6 -0.000054590 -0.000655648 0.001127288 5 6 0.002404650 0.004701023 -0.003389677 6 6 0.000474949 0.002664206 0.000537919 7 1 0.000261904 0.000653197 0.000391549 8 1 0.000072568 -0.000823132 -0.000139019 9 1 0.002020939 -0.002045213 0.001153732 10 1 -0.000721460 -0.000502532 0.001141396 11 1 -0.001155786 -0.000221957 0.001154485 12 1 -0.001350721 -0.001167529 0.000507310 13 1 -0.000234413 0.000071750 0.000143182 14 1 0.000030189 -0.001517779 0.000664465 15 1 -0.000169681 -0.000587050 -0.000309000 16 1 -0.000877779 -0.000996448 0.001313715 ------------------------------------------------------------------- Cartesian Forces: Max 0.013107783 RMS 0.003347909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015542313 RMS 0.001869582 Search for a saddle point. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03272 0.00277 0.00704 0.01157 0.01445 Eigenvalues --- 0.01673 0.01916 0.02026 0.02105 0.02189 Eigenvalues --- 0.02421 0.02800 0.02890 0.03328 0.04107 Eigenvalues --- 0.05051 0.06483 0.06885 0.07553 0.09058 Eigenvalues --- 0.09605 0.10081 0.11006 0.11245 0.12705 Eigenvalues --- 0.13465 0.16346 0.19598 0.28931 0.32962 Eigenvalues --- 0.34179 0.34701 0.35331 0.35445 0.36435 Eigenvalues --- 0.36484 0.39155 0.39400 0.39802 0.53318 Eigenvalues --- 0.57257 0.59088 Eigenvectors required to have negative eigenvalues: R8 R16 D33 D1 D31 1 0.39221 0.31780 0.26828 -0.26531 -0.24690 A32 D5 D13 D2 D17 1 0.24274 0.23156 0.22223 -0.19646 0.18118 RFO step: Lambda0=9.640431209D-05 Lambda=-2.17394609D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05756748 RMS(Int)= 0.00216768 Iteration 2 RMS(Cart)= 0.00260252 RMS(Int)= 0.00086098 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00086097 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60768 -0.00297 0.00000 0.00431 0.00452 2.61220 R2 2.04275 0.00107 0.00000 0.00431 0.00443 2.04718 R3 2.05514 -0.00007 0.00000 -0.00068 -0.00068 2.05446 R4 2.70538 -0.01554 0.00000 -0.04983 -0.04976 2.65562 R5 2.05723 -0.00002 0.00000 0.00095 0.00095 2.05818 R6 2.61256 -0.00140 0.00000 0.00355 0.00342 2.61599 R7 2.05734 -0.00019 0.00000 0.00063 0.00063 2.05797 R8 4.18764 0.00132 0.00000 0.05850 0.05738 4.24502 R9 2.05612 -0.00026 0.00000 -0.00126 -0.00126 2.05486 R10 2.04984 -0.00045 0.00000 -0.00207 -0.00183 2.04801 R11 4.86153 0.00036 0.00000 -0.04705 -0.04680 4.81473 R12 2.61251 -0.00082 0.00000 0.00759 0.00750 2.62001 R13 4.52123 0.00100 0.00000 0.04045 0.04068 4.56190 R14 2.05390 -0.00027 0.00000 -0.00072 -0.00072 2.05318 R15 2.05098 -0.00032 0.00000 -0.00246 -0.00175 2.04923 R16 4.53214 0.00152 0.00000 0.02986 0.02990 4.56203 R17 2.05253 0.00034 0.00000 0.00037 0.00037 2.05289 R18 2.04713 0.00045 0.00000 0.00102 0.00102 2.04815 A1 2.13541 -0.00125 0.00000 -0.02559 -0.02459 2.11082 A2 2.10435 -0.00096 0.00000 -0.00779 -0.00849 2.09585 A3 1.98529 0.00201 0.00000 0.01457 0.01297 1.99826 A4 2.13484 0.00125 0.00000 -0.00239 -0.00276 2.13208 A5 2.07182 -0.00020 0.00000 -0.00176 -0.00178 2.07003 A6 2.05688 -0.00098 0.00000 0.00128 0.00133 2.05822 A7 2.11903 0.00145 0.00000 0.00905 0.00828 2.12731 A8 2.05501 -0.00055 0.00000 0.00372 0.00373 2.05875 A9 2.07793 -0.00073 0.00000 -0.00764 -0.00718 2.07075 A10 1.77878 0.00080 0.00000 0.00935 0.00817 1.78695 A11 2.10570 -0.00045 0.00000 -0.01147 -0.01129 2.09441 A12 2.11479 -0.00079 0.00000 -0.01163 -0.01138 2.10341 A13 1.57768 0.00112 0.00000 0.03715 0.03835 1.61602 A14 1.80304 0.00004 0.00000 0.01935 0.01996 1.82300 A15 1.98219 0.00088 0.00000 0.01354 0.01285 1.99504 A16 1.58777 -0.00030 0.00000 -0.01663 -0.01614 1.57162 A17 1.92628 -0.00009 0.00000 -0.00177 -0.00322 1.92307 A18 1.91858 -0.00178 0.00000 -0.01089 -0.01328 1.90531 A19 1.52998 0.00072 0.00000 0.03921 0.03898 1.56896 A20 1.66396 -0.00126 0.00000 0.03151 0.03040 1.69436 A21 2.08690 0.00093 0.00000 0.00893 0.00924 2.09614 A22 2.08657 0.00030 0.00000 0.00251 0.00253 2.08910 A23 1.30871 0.00088 0.00000 0.00533 0.00610 1.31481 A24 2.14833 -0.00061 0.00000 -0.06483 -0.06491 2.08342 A25 2.00347 -0.00051 0.00000 0.00337 0.00275 2.00621 A26 1.79183 -0.00120 0.00000 -0.03170 -0.03442 1.75741 A27 2.09273 0.00027 0.00000 0.00008 -0.00016 2.09258 A28 2.11092 -0.00020 0.00000 -0.01353 -0.01277 2.09815 A29 1.27126 0.00030 0.00000 0.01312 0.01466 1.28592 A30 1.96768 0.00038 0.00000 0.04663 0.04750 2.01518 A31 2.00766 0.00027 0.00000 0.00462 0.00401 2.01167 A32 1.29367 0.00003 0.00000 -0.06322 -0.06407 1.22960 D1 0.53496 -0.00054 0.00000 0.03389 0.03422 0.56918 D2 -2.82297 -0.00026 0.00000 0.01845 0.01766 -2.80531 D3 -2.98892 -0.00075 0.00000 -0.02247 -0.02088 -3.00980 D4 -0.06367 -0.00046 0.00000 -0.03791 -0.03744 -0.10111 D5 -1.72261 -0.00070 0.00000 -0.03790 -0.03550 -1.75810 D6 1.77753 0.00003 0.00000 0.01875 0.02049 1.79802 D7 0.02831 0.00029 0.00000 -0.00710 -0.00832 0.01999 D8 2.90150 0.00090 0.00000 0.01330 0.01189 2.91339 D9 -2.89870 -0.00008 0.00000 0.00856 0.00849 -2.89021 D10 -0.02551 0.00053 0.00000 0.02896 0.02871 0.00319 D11 1.04043 0.00054 0.00000 -0.02280 -0.02334 1.01709 D12 3.02107 0.00096 0.00000 0.00291 0.00223 3.02331 D13 -0.56781 0.00023 0.00000 -0.01892 -0.01940 -0.58720 D14 1.42647 0.00065 0.00000 0.00045 -0.00105 1.42542 D15 -1.82933 -0.00011 0.00000 -0.04519 -0.04534 -1.87467 D16 0.15131 0.00031 0.00000 -0.01949 -0.01977 0.13155 D17 2.84562 -0.00042 0.00000 -0.04132 -0.04140 2.80422 D18 -1.44329 0.00000 0.00000 -0.02195 -0.02305 -1.46634 D19 -1.05982 0.00146 0.00000 0.11661 0.11700 -0.94282 D20 3.11674 0.00047 0.00000 0.09324 0.09388 -3.07257 D21 3.02736 0.00159 0.00000 0.11689 0.11705 -3.13878 D22 0.92073 0.00060 0.00000 0.09353 0.09393 1.01465 D23 -0.25607 -0.00041 0.00000 -0.10940 -0.10771 -0.36378 D24 -1.60540 -0.00014 0.00000 -0.10751 -0.10597 -1.71137 D25 1.95408 -0.00114 0.00000 -0.08416 -0.08310 1.87098 D26 0.14910 -0.00049 0.00000 -0.08712 -0.08749 0.06160 D27 -1.20023 -0.00021 0.00000 -0.08523 -0.08575 -1.28599 D28 2.35924 -0.00122 0.00000 -0.06187 -0.06289 2.29636 D29 1.47116 -0.00022 0.00000 -0.06370 -0.06357 1.40759 D30 0.12182 0.00005 0.00000 -0.06182 -0.06183 0.06000 D31 -2.60188 -0.00095 0.00000 -0.03846 -0.03896 -2.64084 D32 -2.17398 0.00121 0.00000 -0.03011 -0.02944 -2.20342 D33 2.75987 0.00149 0.00000 -0.02822 -0.02769 2.73217 D34 0.03616 0.00048 0.00000 -0.00487 -0.00483 0.03133 D35 1.82108 -0.00022 0.00000 0.11812 0.11762 1.93871 D36 -2.40721 0.00036 0.00000 0.12672 0.12649 -2.28072 D37 -0.47809 0.00070 0.00000 0.12808 0.12899 -0.34910 Item Value Threshold Converged? Maximum Force 0.015542 0.000450 NO RMS Force 0.001870 0.000300 NO Maximum Displacement 0.220390 0.001800 NO RMS Displacement 0.058379 0.001200 NO Predicted change in Energy=-1.245864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048717 0.014125 0.110758 2 6 0 -0.041186 -0.210173 1.471792 3 6 0 1.093885 -0.254774 2.299119 4 6 0 2.369831 -0.053049 1.801510 5 6 0 2.214472 1.995686 0.893370 6 6 0 1.153459 2.018847 0.001205 7 1 0 -1.017590 -0.137522 1.948857 8 1 0 0.941913 -0.217605 3.376855 9 1 0 0.901718 -0.338056 -0.456645 10 1 0 -0.853122 0.164092 -0.477580 11 1 0 3.214574 0.015476 2.482777 12 1 0 2.628690 -0.380790 0.801450 13 1 0 3.233289 1.908013 0.526227 14 1 0 2.116072 2.481503 1.857858 15 1 0 1.337239 1.893046 -1.062065 16 1 0 0.239940 2.544639 0.253642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382319 0.000000 3 C 2.440001 1.405292 0.000000 4 C 2.872408 2.438525 1.384321 0.000000 5 C 3.038019 3.207550 2.880349 2.246368 0.000000 6 C 2.291586 2.925463 3.233158 3.002235 1.386450 7 H 2.130403 1.089144 2.143539 3.391677 4.013833 8 H 3.393949 2.143783 1.089033 2.132544 3.561708 9 H 1.083323 2.150416 2.763711 2.708477 2.998702 10 H 1.087172 2.144613 3.417066 3.953331 3.826796 11 H 3.955898 3.416575 2.145713 1.087388 2.729038 12 H 2.699866 2.758025 2.148142 1.083762 2.414055 13 H 3.728394 4.012853 3.521056 2.493525 1.086494 14 H 3.662550 3.471013 2.954114 2.547847 1.084407 15 H 2.562449 3.569876 3.996236 3.612975 2.145646 16 H 2.541748 3.025213 3.570702 3.698691 2.146946 6 7 8 9 10 6 C 0.000000 7 H 3.627221 0.000000 8 H 4.054810 2.425952 0.000000 9 H 2.414124 3.083894 3.835603 0.000000 10 H 2.774116 2.450636 4.269018 1.825392 0.000000 11 H 3.797353 4.268453 2.453302 3.756925 5.033085 12 H 2.928303 3.830285 3.082946 2.137068 3.749110 13 H 2.147935 4.927278 4.230217 3.383354 4.554958 14 H 2.141923 4.085023 3.312278 3.844671 4.431791 15 H 1.086344 4.328289 4.931039 2.352452 2.851067 16 H 1.083835 3.413082 4.228146 3.041774 2.719646 11 12 13 14 15 11 H 0.000000 12 H 1.824047 0.000000 13 H 2.722156 2.383255 0.000000 14 H 2.771015 3.093784 1.830384 0.000000 15 H 4.428946 3.211053 2.473439 3.078768 0.000000 16 H 4.496015 3.816327 3.072414 2.469284 1.832954 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498843 1.437308 0.468609 2 6 0 1.347308 0.661205 -0.298579 3 6 0 1.303627 -0.743191 -0.273921 4 6 0 0.390201 -1.432816 0.504806 5 6 0 -1.575470 -0.659485 -0.259568 6 6 0 -1.575636 0.725490 -0.195633 7 1 0 1.913426 1.140015 -1.096379 8 1 0 1.840326 -1.284424 -1.051748 9 1 0 0.160081 1.098556 1.440245 10 1 0 0.476056 2.515898 0.334190 11 1 0 0.308632 -2.513696 0.418455 12 1 0 0.073633 -1.036645 1.462603 13 1 0 -2.095843 -1.239949 0.497230 14 1 0 -1.465122 -1.152980 -1.218851 15 1 0 -2.049174 1.228774 0.642585 16 1 0 -1.495244 1.313383 -1.102615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3517473 3.4564036 2.2552594 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0503353787 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543742119 A.U. after 13 cycles Convg = 0.3190D-08 -V/T = 2.0103 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 0.000210973 0.000966715 -0.000828351 2 6 -0.000938844 -0.000080941 -0.000539176 3 6 0.000734239 0.000608476 0.000753931 4 6 0.000085663 0.000072239 0.000150119 5 6 0.000555093 -0.000120282 -0.000043971 6 6 -0.000294648 -0.000080297 0.000240878 7 1 -0.000004703 -0.000109204 0.000010852 8 1 0.000011808 -0.000111893 0.000022721 9 1 0.000150560 -0.000770496 0.000134389 10 1 -0.000037315 -0.000062575 -0.000017045 11 1 -0.000080088 0.000139264 0.000153351 12 1 0.000120415 -0.000305905 -0.000173849 13 1 -0.000271478 -0.000217628 -0.000216615 14 1 0.000136576 0.000008992 0.000191089 15 1 -0.000124408 0.000356538 -0.000060142 16 1 -0.000253844 -0.000293004 0.000221819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966715 RMS 0.000360970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001175208 RMS 0.000234819 Search for a saddle point. Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03304 0.00218 0.00723 0.01170 0.01512 Eigenvalues --- 0.01625 0.01895 0.02030 0.02094 0.02214 Eigenvalues --- 0.02410 0.02818 0.02878 0.03338 0.04092 Eigenvalues --- 0.05067 0.06503 0.06900 0.07563 0.09086 Eigenvalues --- 0.09615 0.09990 0.11039 0.11213 0.12784 Eigenvalues --- 0.13440 0.16353 0.19656 0.29058 0.33311 Eigenvalues --- 0.34244 0.34914 0.35330 0.35512 0.36435 Eigenvalues --- 0.36482 0.39158 0.39403 0.39806 0.53343 Eigenvalues --- 0.57342 0.59092 Eigenvectors required to have negative eigenvalues: R8 R16 D1 A32 D33 1 0.39832 0.30038 -0.26773 0.25762 0.25624 D31 D5 D13 D2 D17 1 -0.24493 0.22926 0.22653 -0.19718 0.18557 RFO step: Lambda0=7.848535560D-06 Lambda=-3.64313990D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05183524 RMS(Int)= 0.00163522 Iteration 2 RMS(Cart)= 0.00196379 RMS(Int)= 0.00057265 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00057265 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61220 0.00031 0.00000 0.00056 0.00080 2.61301 R2 2.04718 -0.00010 0.00000 0.00080 0.00083 2.04802 R3 2.05446 0.00003 0.00000 0.00032 0.00032 2.05478 R4 2.65562 0.00118 0.00000 0.01169 0.01186 2.66747 R5 2.05818 0.00000 0.00000 -0.00023 -0.00023 2.05795 R6 2.61599 0.00003 0.00000 -0.00299 -0.00306 2.61293 R7 2.05797 0.00002 0.00000 -0.00002 -0.00002 2.05795 R8 4.24502 -0.00018 0.00000 0.04660 0.04517 4.29019 R9 2.05486 0.00004 0.00000 0.00020 0.00020 2.05506 R10 2.04801 0.00032 0.00000 0.00188 0.00218 2.05020 R11 4.81473 -0.00030 0.00000 -0.02695 -0.02642 4.78831 R12 2.62001 0.00034 0.00000 -0.00174 -0.00191 2.61810 R13 4.56190 0.00022 0.00000 0.01764 0.01786 4.57976 R14 2.05318 -0.00016 0.00000 -0.00071 -0.00071 2.05247 R15 2.04923 0.00021 0.00000 -0.00126 -0.00078 2.04845 R16 4.56203 0.00001 0.00000 0.03454 0.03465 4.59668 R17 2.05289 0.00000 0.00000 -0.00022 -0.00022 2.05267 R18 2.04815 0.00013 0.00000 0.00077 0.00077 2.04893 A1 2.11082 -0.00001 0.00000 -0.00510 -0.00448 2.10634 A2 2.09585 -0.00001 0.00000 0.00018 0.00014 2.09599 A3 1.99826 -0.00006 0.00000 -0.00046 -0.00092 1.99734 A4 2.13208 0.00002 0.00000 -0.00390 -0.00412 2.12796 A5 2.07003 0.00005 0.00000 0.00400 0.00401 2.07405 A6 2.05822 -0.00007 0.00000 -0.00063 -0.00056 2.05766 A7 2.12731 -0.00016 0.00000 0.00085 0.00031 2.12762 A8 2.05875 0.00010 0.00000 -0.00045 -0.00038 2.05837 A9 2.07075 0.00006 0.00000 0.00230 0.00264 2.07339 A10 1.78695 -0.00050 0.00000 -0.00269 -0.00363 1.78332 A11 2.09441 0.00006 0.00000 0.00150 0.00180 2.09621 A12 2.10341 0.00012 0.00000 0.00635 0.00637 2.10978 A13 1.61602 -0.00042 0.00000 0.02756 0.02794 1.64396 A14 1.82300 0.00015 0.00000 -0.00535 -0.00520 1.81780 A15 1.99504 -0.00008 0.00000 0.00160 0.00107 1.99612 A16 1.57162 0.00001 0.00000 -0.03553 -0.03499 1.53663 A17 1.92307 0.00019 0.00000 -0.01583 -0.01708 1.90599 A18 1.90531 0.00004 0.00000 0.00590 0.00432 1.90962 A19 1.56896 0.00015 0.00000 0.02159 0.02147 1.59043 A20 1.69436 0.00007 0.00000 0.04193 0.04131 1.73568 A21 2.09614 -0.00019 0.00000 -0.00769 -0.00745 2.08868 A22 2.08910 0.00017 0.00000 0.00800 0.00831 2.09740 A23 1.31481 0.00000 0.00000 -0.01323 -0.01228 1.30253 A24 2.08342 -0.00010 0.00000 -0.04679 -0.04728 2.03614 A25 2.00621 -0.00001 0.00000 0.00441 0.00407 2.01028 A26 1.75741 0.00011 0.00000 -0.04095 -0.04270 1.71471 A27 2.09258 -0.00010 0.00000 0.00444 0.00451 2.09708 A28 2.09815 0.00015 0.00000 0.00173 0.00204 2.10019 A29 1.28592 -0.00011 0.00000 0.01434 0.01553 1.30144 A30 2.01518 -0.00008 0.00000 0.02196 0.02243 2.03761 A31 2.01167 -0.00005 0.00000 -0.00174 -0.00204 2.00963 A32 1.22960 -0.00087 0.00000 -0.02724 -0.02747 1.20213 D1 0.56918 0.00027 0.00000 0.00694 0.00724 0.57642 D2 -2.80531 0.00027 0.00000 0.00421 0.00386 -2.80145 D3 -3.00980 0.00004 0.00000 -0.00745 -0.00668 -3.01648 D4 -0.10111 0.00004 0.00000 -0.01018 -0.01005 -0.11116 D5 -1.75810 0.00001 0.00000 -0.00406 -0.00269 -1.76079 D6 1.79802 0.00021 0.00000 0.00934 0.01018 1.80819 D7 0.01999 0.00005 0.00000 -0.02687 -0.02751 -0.00752 D8 2.91339 0.00007 0.00000 -0.01412 -0.01496 2.89843 D9 -2.89021 0.00004 0.00000 -0.02475 -0.02475 -2.91496 D10 0.00319 0.00006 0.00000 -0.01200 -0.01221 -0.00901 D11 1.01709 0.00000 0.00000 0.00035 0.00034 1.01743 D12 3.02331 -0.00014 0.00000 -0.00762 -0.00799 3.01532 D13 -0.58720 0.00010 0.00000 0.01587 0.01557 -0.57163 D14 1.42542 0.00009 0.00000 0.01742 0.01619 1.44161 D15 -1.87467 -0.00003 0.00000 -0.01211 -0.01190 -1.88656 D16 0.13155 -0.00017 0.00000 -0.02008 -0.02022 0.11132 D17 2.80422 0.00008 0.00000 0.00341 0.00334 2.80756 D18 -1.46634 0.00007 0.00000 0.00496 0.00396 -1.46238 D19 -0.94282 0.00002 0.00000 0.08754 0.08794 -0.85487 D20 -3.07257 0.00016 0.00000 0.08575 0.08604 -2.98653 D21 -3.13878 0.00012 0.00000 0.08957 0.08998 -3.04880 D22 1.01465 0.00026 0.00000 0.08777 0.08808 1.10273 D23 -0.36378 -0.00031 0.00000 -0.08712 -0.08611 -0.44989 D24 -1.71137 -0.00023 0.00000 -0.08157 -0.08055 -1.79192 D25 1.87098 -0.00021 0.00000 -0.09259 -0.09192 1.77906 D26 0.06160 -0.00022 0.00000 -0.06837 -0.06866 -0.00706 D27 -1.28599 -0.00014 0.00000 -0.06282 -0.06310 -1.34909 D28 2.29636 -0.00012 0.00000 -0.07384 -0.07446 2.22189 D29 1.40759 -0.00018 0.00000 -0.05988 -0.05999 1.34760 D30 0.06000 -0.00011 0.00000 -0.05434 -0.05443 0.00557 D31 -2.64084 -0.00009 0.00000 -0.06535 -0.06579 -2.70664 D32 -2.20342 -0.00026 0.00000 -0.04736 -0.04691 -2.25033 D33 2.73217 -0.00018 0.00000 -0.04182 -0.04135 2.69082 D34 0.03133 -0.00016 0.00000 -0.05283 -0.05272 -0.02138 D35 1.93871 0.00052 0.00000 0.08844 0.08786 2.02657 D36 -2.28072 0.00038 0.00000 0.10335 0.10304 -2.17768 D37 -0.34910 0.00029 0.00000 0.10419 0.10455 -0.24454 Item Value Threshold Converged? Maximum Force 0.001175 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.198270 0.001800 NO RMS Displacement 0.052220 0.001200 NO Predicted change in Energy=-2.014506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077912 0.011116 0.092494 2 6 0 -0.043417 -0.209966 1.452046 3 6 0 1.079816 -0.240905 2.306395 4 6 0 2.365332 -0.060520 1.830182 5 6 0 2.233529 1.987713 0.859867 6 6 0 1.123248 2.034741 0.032520 7 1 0 -1.029550 -0.142554 1.909172 8 1 0 0.905786 -0.187213 3.380081 9 1 0 0.946791 -0.342838 -0.450009 10 1 0 -0.810811 0.144970 -0.519527 11 1 0 3.197121 0.027528 2.525175 12 1 0 2.644640 -0.400572 0.838518 13 1 0 3.222413 1.869673 0.426472 14 1 0 2.210016 2.468580 1.831079 15 1 0 1.240850 1.948746 -1.043894 16 1 0 0.218227 2.534961 0.358562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382743 0.000000 3 C 2.443089 1.411567 0.000000 4 C 2.873496 2.442824 1.382704 0.000000 5 C 3.023653 3.219464 2.896590 2.270273 0.000000 6 C 2.278460 2.900839 3.217291 3.027290 1.385439 7 H 2.133168 1.089021 2.148693 3.396791 4.035685 8 H 3.396018 2.149145 1.089023 2.132724 3.583948 9 H 1.083763 2.148483 2.761494 2.700228 2.966974 10 H 1.087344 2.145221 3.421872 3.956165 3.816600 11 H 3.955713 3.421855 2.145437 1.087493 2.746650 12 H 2.704464 2.763764 2.151471 1.084917 2.423504 13 H 3.667923 4.005289 3.546741 2.535870 1.086120 14 H 3.688858 3.520828 2.973985 2.533865 1.083992 15 H 2.529468 3.541058 4.005613 3.682651 2.147379 16 H 2.541707 2.966275 3.498831 3.675901 2.147610 6 7 8 9 10 6 C 0.000000 7 H 3.591235 0.000000 8 H 4.023747 2.431274 0.000000 9 H 2.432458 3.084116 3.833470 0.000000 10 H 2.759814 2.455422 4.273640 1.825364 0.000000 11 H 3.813553 4.274708 2.455034 3.748717 5.034632 12 H 2.982451 3.835693 3.086855 2.132212 3.752605 13 H 2.142181 4.932205 4.280344 3.292701 4.487362 14 H 2.145716 4.161598 3.339709 3.834472 4.477713 15 H 1.086228 4.271867 4.924037 2.385482 2.781705 16 H 1.084245 3.336229 4.124627 3.076738 2.746274 11 12 13 14 15 11 H 0.000000 12 H 1.825737 0.000000 13 H 2.792614 2.378574 0.000000 14 H 2.723028 3.066938 1.832092 0.000000 15 H 4.500703 3.321655 2.468769 3.078146 0.000000 16 H 4.455922 3.838644 3.077719 2.477889 1.832017 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455226 -1.434109 0.494493 2 6 0 -1.326195 -0.699963 -0.289358 3 6 0 -1.316371 0.711558 -0.294952 4 6 0 -0.440964 1.439348 0.489812 5 6 0 1.579149 0.685392 -0.220705 6 6 0 1.574158 -0.699950 -0.236252 7 1 0 -1.880001 -1.208749 -1.077014 8 1 0 -1.855738 1.222361 -1.091278 9 1 0 -0.131813 -1.061718 1.459518 10 1 0 -0.407669 -2.515434 0.390607 11 1 0 -0.376332 2.519084 0.377417 12 1 0 -0.124198 1.070480 1.459678 13 1 0 2.082944 1.212258 0.584440 14 1 0 1.483462 1.240982 -1.146558 15 1 0 2.067241 -1.256294 0.555734 16 1 0 1.454794 -1.236624 -1.170768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3340861 3.4577163 2.2562414 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9214218813 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543862094 A.U. after 14 cycles Convg = 0.7348D-08 -V/T = 2.0103 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 -0.000729852 -0.000542578 0.000553256 2 6 0.002493844 -0.000187147 0.001497278 3 6 -0.001916704 -0.000519593 -0.002371535 4 6 0.000204649 0.000063742 0.000111288 5 6 -0.000123162 0.001120824 -0.000932244 6 6 -0.000150940 -0.000582646 0.000112958 7 1 0.000012727 0.000334142 -0.000079439 8 1 0.000039352 -0.000077274 -0.000046191 9 1 0.000268317 0.000262883 -0.000052864 10 1 -0.000089833 -0.000016386 0.000108252 11 1 -0.000182687 -0.000124405 0.000075171 12 1 -0.000486070 0.000027485 0.000575672 13 1 0.000320132 -0.000106055 0.000220207 14 1 -0.000143618 -0.000008715 0.000080811 15 1 0.000211240 0.000133763 0.000034826 16 1 0.000272604 0.000221963 0.000112553 ------------------------------------------------------------------- Cartesian Forces: Max 0.002493844 RMS 0.000693348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002815803 RMS 0.000377620 Search for a saddle point. Step number 20 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03165 0.00276 0.00675 0.01173 0.01579 Eigenvalues --- 0.01703 0.01902 0.01990 0.02100 0.02231 Eigenvalues --- 0.02416 0.02802 0.02824 0.03280 0.04067 Eigenvalues --- 0.05082 0.06490 0.06948 0.07586 0.09097 Eigenvalues --- 0.09643 0.09916 0.11030 0.11217 0.12836 Eigenvalues --- 0.13449 0.16341 0.19559 0.29205 0.33531 Eigenvalues --- 0.34272 0.35061 0.35334 0.35599 0.36436 Eigenvalues --- 0.36482 0.39157 0.39401 0.39801 0.53325 Eigenvalues --- 0.57452 0.59129 Eigenvectors required to have negative eigenvalues: R8 R16 D1 D33 D31 1 0.40805 0.32154 -0.25913 0.25138 -0.25136 A32 D5 D13 D2 D17 1 0.23821 0.22829 0.22382 -0.19321 0.19012 RFO step: Lambda0=6.623253501D-06 Lambda=-7.72677641D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00853030 RMS(Int)= 0.00004976 Iteration 2 RMS(Cart)= 0.00005594 RMS(Int)= 0.00001945 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61301 -0.00047 0.00000 0.00064 0.00064 2.61365 R2 2.04802 0.00033 0.00000 0.00054 0.00054 2.04855 R3 2.05478 0.00001 0.00000 -0.00006 -0.00006 2.05472 R4 2.66747 -0.00282 0.00000 -0.00904 -0.00904 2.65843 R5 2.05795 -0.00002 0.00000 0.00016 0.00016 2.05811 R6 2.61293 -0.00036 0.00000 0.00068 0.00067 2.61361 R7 2.05795 -0.00005 0.00000 0.00013 0.00013 2.05809 R8 4.29019 0.00026 0.00000 0.00181 0.00178 4.29197 R9 2.05506 -0.00010 0.00000 -0.00041 -0.00041 2.05465 R10 2.05020 -0.00061 0.00000 -0.00192 -0.00192 2.04827 R11 4.78831 0.00036 0.00000 0.00790 0.00791 4.79622 R12 2.61810 -0.00040 0.00000 0.00112 0.00112 2.61922 R13 4.57976 -0.00005 0.00000 0.00275 0.00276 4.58252 R14 2.05247 0.00022 0.00000 0.00030 0.00030 2.05276 R15 2.04845 -0.00003 0.00000 0.00039 0.00040 2.04884 R16 4.59668 0.00017 0.00000 -0.01461 -0.01461 4.58207 R17 2.05267 -0.00002 0.00000 0.00003 0.00003 2.05270 R18 2.04893 -0.00009 0.00000 -0.00011 -0.00011 2.04881 A1 2.10634 -0.00023 0.00000 -0.00009 -0.00010 2.10624 A2 2.09599 -0.00003 0.00000 -0.00101 -0.00100 2.09500 A3 1.99734 0.00029 0.00000 0.00079 0.00079 1.99813 A4 2.12796 0.00029 0.00000 0.00214 0.00212 2.13008 A5 2.07405 -0.00027 0.00000 -0.00312 -0.00311 2.07094 A6 2.05766 -0.00004 0.00000 0.00030 0.00031 2.05796 A7 2.12762 0.00049 0.00000 0.00230 0.00227 2.12989 A8 2.05837 -0.00022 0.00000 -0.00052 -0.00051 2.05786 A9 2.07339 -0.00027 0.00000 -0.00237 -0.00235 2.07103 A10 1.78332 0.00038 0.00000 0.00195 0.00193 1.78524 A11 2.09621 -0.00004 0.00000 -0.00151 -0.00152 2.09469 A12 2.10978 -0.00037 0.00000 -0.00456 -0.00457 2.10521 A13 1.64396 0.00041 0.00000 -0.00216 -0.00215 1.64181 A14 1.81780 -0.00004 0.00000 0.00541 0.00542 1.82322 A15 1.99612 0.00027 0.00000 0.00246 0.00243 1.99855 A16 1.53663 0.00000 0.00000 0.00949 0.00950 1.54614 A17 1.90599 -0.00004 0.00000 0.00189 0.00186 1.90785 A18 1.90962 -0.00026 0.00000 -0.00547 -0.00550 1.90413 A19 1.59043 -0.00015 0.00000 -0.00474 -0.00472 1.58572 A20 1.73568 -0.00019 0.00000 -0.00965 -0.00965 1.72602 A21 2.08868 0.00043 0.00000 0.00587 0.00586 2.09454 A22 2.09740 -0.00020 0.00000 -0.00230 -0.00231 2.09509 A23 1.30253 0.00008 0.00000 0.00152 0.00156 1.30409 A24 2.03614 -0.00003 0.00000 0.00441 0.00438 2.04052 A25 2.01028 -0.00010 0.00000 -0.00055 -0.00055 2.00973 A26 1.71471 0.00002 0.00000 0.01179 0.01177 1.72648 A27 2.09708 0.00009 0.00000 -0.00269 -0.00275 2.09434 A28 2.10019 -0.00036 0.00000 -0.00518 -0.00525 2.09494 A29 1.30144 0.00014 0.00000 0.00107 0.00112 1.30256 A30 2.03761 0.00013 0.00000 0.00297 0.00299 2.04060 A31 2.00963 0.00019 0.00000 0.00088 0.00082 2.01045 A32 1.20213 0.00060 0.00000 0.00070 0.00070 1.20283 D1 0.57642 -0.00020 0.00000 0.00132 0.00133 0.57775 D2 -2.80145 -0.00027 0.00000 -0.00201 -0.00201 -2.80346 D3 -3.01648 -0.00002 0.00000 0.00074 0.00075 -3.01573 D4 -0.11116 -0.00009 0.00000 -0.00260 -0.00259 -0.11375 D5 -1.76079 0.00008 0.00000 -0.00285 -0.00283 -1.76362 D6 1.80819 -0.00001 0.00000 -0.00188 -0.00185 1.80634 D7 -0.00752 0.00001 0.00000 0.00796 0.00796 0.00044 D8 2.89843 0.00000 0.00000 0.00478 0.00477 2.90320 D9 -2.91496 0.00011 0.00000 0.01172 0.01173 -2.90323 D10 -0.00901 0.00010 0.00000 0.00853 0.00853 -0.00048 D11 1.01743 -0.00005 0.00000 -0.00675 -0.00675 1.01068 D12 3.01532 0.00017 0.00000 0.00075 0.00074 3.01606 D13 -0.57163 -0.00016 0.00000 -0.00802 -0.00802 -0.57965 D14 1.44161 -0.00007 0.00000 -0.00888 -0.00890 1.43271 D15 -1.88656 -0.00005 0.00000 -0.00378 -0.00378 -1.89034 D16 0.11132 0.00017 0.00000 0.00372 0.00371 0.11503 D17 2.80756 -0.00016 0.00000 -0.00506 -0.00505 2.80251 D18 -1.46238 -0.00006 0.00000 -0.00592 -0.00593 -1.46831 D19 -0.85487 0.00035 0.00000 -0.00796 -0.00793 -0.86281 D20 -2.98653 0.00000 0.00000 -0.01097 -0.01097 -2.99750 D21 -3.04880 0.00023 0.00000 -0.00959 -0.00957 -3.05837 D22 1.10273 -0.00011 0.00000 -0.01261 -0.01261 1.09012 D23 -0.44989 0.00016 0.00000 0.00967 0.00969 -0.44021 D24 -1.79192 -0.00002 0.00000 0.00184 0.00187 -1.79005 D25 1.77906 0.00012 0.00000 0.02034 0.02034 1.79940 D26 -0.00706 0.00000 0.00000 0.00625 0.00627 -0.00079 D27 -1.34909 -0.00018 0.00000 -0.00158 -0.00155 -1.35064 D28 2.22189 -0.00004 0.00000 0.01692 0.01692 2.23881 D29 1.34760 0.00001 0.00000 0.00299 0.00297 1.35057 D30 0.00557 -0.00017 0.00000 -0.00484 -0.00485 0.00072 D31 -2.70664 -0.00003 0.00000 0.01366 0.01362 -2.69301 D32 -2.25033 0.00034 0.00000 0.01035 0.01035 -2.23999 D33 2.69082 0.00016 0.00000 0.00251 0.00253 2.69335 D34 -0.02138 0.00030 0.00000 0.02102 0.02100 -0.00038 D35 2.02657 -0.00041 0.00000 -0.01142 -0.01142 2.01514 D36 -2.17768 -0.00032 0.00000 -0.01697 -0.01697 -2.19465 D37 -0.24454 -0.00005 0.00000 -0.01583 -0.01587 -0.26041 Item Value Threshold Converged? Maximum Force 0.002816 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.030639 0.001800 NO RMS Displacement 0.008525 0.001200 NO Predicted change in Energy=-3.548410D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074534 0.013666 0.095549 2 6 0 -0.040338 -0.210098 1.455568 3 6 0 1.081607 -0.245890 2.303504 4 6 0 2.366816 -0.058930 1.827961 5 6 0 2.230970 1.991837 0.861361 6 6 0 1.125160 2.027328 0.026491 7 1 0 -1.024892 -0.137502 1.915493 8 1 0 0.910189 -0.198773 3.377991 9 1 0 0.939457 -0.342359 -0.452461 10 1 0 -0.817579 0.151475 -0.510580 11 1 0 3.197783 0.023571 2.524273 12 1 0 2.643219 -0.397699 0.836157 13 1 0 3.225896 1.877382 0.440625 14 1 0 2.193802 2.473215 1.832127 15 1 0 1.253364 1.940007 -1.048618 16 1 0 0.221910 2.536228 0.343688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383083 0.000000 3 C 2.440622 1.406783 0.000000 4 C 2.874209 2.440475 1.383061 0.000000 5 C 3.024871 3.218763 2.899695 2.271214 0.000000 6 C 2.272315 2.899434 3.217795 3.023156 1.386031 7 H 2.131615 1.089104 2.144677 3.393747 4.030622 8 H 3.393800 2.144607 1.089094 2.131645 3.588406 9 H 1.084048 2.148968 2.761314 2.705182 2.973651 10 H 1.087313 2.144895 3.418169 3.956440 3.816125 11 H 3.956449 3.417918 2.144656 1.087274 2.752103 12 H 2.704786 2.760497 2.148205 1.083899 2.424967 13 H 3.677444 4.006989 3.546347 2.532198 1.086276 14 H 3.681899 3.511886 2.975349 2.538052 1.084202 15 H 2.531708 3.545075 4.005542 3.675626 2.146257 16 H 2.539018 2.974451 3.510006 3.679475 2.144917 6 7 8 9 10 6 C 0.000000 7 H 3.588529 0.000000 8 H 4.029179 2.426354 0.000000 9 H 2.424726 3.083478 3.833254 0.000000 10 H 2.753454 2.452002 4.269525 1.826041 0.000000 11 H 3.814410 4.269373 2.451807 3.754316 5.034862 12 H 2.973351 3.832455 3.082837 2.136915 3.753987 13 H 2.146411 4.929928 4.277971 3.309480 4.498137 14 H 2.145025 4.145212 3.343183 3.836689 4.466226 15 H 1.086242 4.276967 4.928185 2.379734 2.788752 16 H 1.084184 3.342741 4.142578 3.071643 2.738131 11 12 13 14 15 11 H 0.000000 12 H 1.826128 0.000000 13 H 2.789085 2.381586 0.000000 14 H 2.736384 3.071820 1.832079 0.000000 15 H 4.496559 3.308918 2.472377 3.076919 0.000000 16 H 4.463655 3.835778 3.076915 2.471393 1.832456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450210 -1.436514 0.489725 2 6 0 -1.324081 -0.700645 -0.289869 3 6 0 -1.320923 0.706134 -0.289731 4 6 0 -0.443326 1.437687 0.489699 5 6 0 1.578047 0.690085 -0.226929 6 6 0 1.574684 -0.695942 -0.227751 7 1 0 -1.872860 -1.209173 -1.081316 8 1 0 -1.867059 1.217174 -1.081374 9 1 0 -0.128420 -1.068786 1.457396 10 1 0 -0.399580 -2.516952 0.378640 11 1 0 -0.388200 2.517897 0.378919 12 1 0 -0.124861 1.068126 1.457605 13 1 0 2.079191 1.231676 0.570272 14 1 0 1.475174 1.233646 -1.159373 15 1 0 2.072660 -1.240692 0.569236 16 1 0 1.468813 -1.237738 -1.160866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3409073 3.4592771 2.2561031 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0030126291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543896075 A.U. after 11 cycles Convg = 0.7261D-08 -V/T = 2.0103 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 0.000073870 0.000100711 -0.000024340 2 6 -0.000229979 -0.000053798 -0.000141615 3 6 0.000113529 0.000031965 0.000232904 4 6 0.000001061 0.000007321 0.000008132 5 6 -0.000024516 -0.000076191 0.000113723 6 6 -0.000043487 -0.000027706 0.000017057 7 1 -0.000000043 -0.000013529 -0.000002974 8 1 -0.000002462 -0.000019331 0.000007929 9 1 -0.000018869 -0.000034855 0.000020907 10 1 -0.000000306 -0.000008027 0.000011712 11 1 0.000032774 -0.000004311 -0.000010432 12 1 0.000088323 -0.000003579 -0.000087932 13 1 -0.000005559 -0.000028922 -0.000031317 14 1 0.000006332 0.000049259 -0.000032201 15 1 -0.000001725 0.000046787 -0.000022424 16 1 0.000011057 0.000034206 -0.000059130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232904 RMS 0.000066930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000245698 RMS 0.000037441 Search for a saddle point. Step number 21 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03297 0.00106 0.00731 0.01177 0.01520 Eigenvalues --- 0.01626 0.01700 0.01916 0.02090 0.02231 Eigenvalues --- 0.02348 0.02726 0.02863 0.03304 0.03792 Eigenvalues --- 0.05182 0.06571 0.07068 0.07597 0.09104 Eigenvalues --- 0.09599 0.09909 0.11044 0.11199 0.12853 Eigenvalues --- 0.13457 0.16208 0.19008 0.29236 0.33700 Eigenvalues --- 0.34349 0.35110 0.35335 0.35823 0.36437 Eigenvalues --- 0.36486 0.39139 0.39389 0.39764 0.53333 Eigenvalues --- 0.57474 0.59136 Eigenvectors required to have negative eigenvalues: R8 R16 D31 D1 A32 1 0.43640 0.29870 -0.25267 -0.25004 0.24844 D13 D33 D5 D17 A17 1 0.24384 0.21911 0.21175 0.19449 -0.18627 RFO step: Lambda0=7.454789522D-08 Lambda=-1.00778805D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082111 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61365 0.00003 0.00000 -0.00005 -0.00005 2.61359 R2 2.04855 -0.00001 0.00000 -0.00003 -0.00003 2.04852 R3 2.05472 -0.00001 0.00000 -0.00001 -0.00001 2.05471 R4 2.65843 0.00025 0.00000 0.00080 0.00080 2.65924 R5 2.05811 0.00000 0.00000 -0.00002 -0.00002 2.05808 R6 2.61361 0.00010 0.00000 -0.00004 -0.00004 2.61357 R7 2.05809 0.00001 0.00000 0.00000 0.00000 2.05809 R8 4.29197 0.00000 0.00000 0.00214 0.00214 4.29411 R9 2.05465 0.00002 0.00000 0.00006 0.00006 2.05471 R10 2.04827 0.00008 0.00000 0.00026 0.00026 2.04853 R11 4.79622 0.00000 0.00000 0.00332 0.00332 4.79955 R12 2.61922 0.00004 0.00000 -0.00012 -0.00012 2.61910 R13 4.58252 -0.00001 0.00000 -0.00028 -0.00028 4.58225 R14 2.05276 0.00001 0.00000 0.00002 0.00002 2.05278 R15 2.04884 0.00000 0.00000 -0.00004 -0.00004 2.04880 R16 4.58207 0.00000 0.00000 0.00025 0.00025 4.58232 R17 2.05270 0.00002 0.00000 0.00008 0.00008 2.05278 R18 2.04881 -0.00001 0.00000 0.00002 0.00002 2.04883 A1 2.10624 0.00000 0.00000 -0.00034 -0.00034 2.10590 A2 2.09500 -0.00002 0.00000 -0.00018 -0.00018 2.09481 A3 1.99813 0.00001 0.00000 0.00005 0.00005 1.99818 A4 2.13008 -0.00003 0.00000 -0.00022 -0.00022 2.12986 A5 2.07094 0.00001 0.00000 0.00021 0.00021 2.07115 A6 2.05796 0.00002 0.00000 -0.00003 -0.00003 2.05793 A7 2.12989 -0.00005 0.00000 -0.00001 -0.00001 2.12988 A8 2.05786 0.00002 0.00000 0.00006 0.00006 2.05792 A9 2.07103 0.00003 0.00000 0.00012 0.00012 2.07115 A10 1.78524 0.00001 0.00000 -0.00031 -0.00031 1.78494 A11 2.09469 0.00000 0.00000 0.00018 0.00018 2.09487 A12 2.10521 0.00004 0.00000 0.00072 0.00072 2.10593 A13 1.64181 0.00000 0.00000 -0.00016 -0.00016 1.64165 A14 1.82322 0.00000 0.00000 0.00026 0.00026 1.82348 A15 1.99855 -0.00004 0.00000 -0.00037 -0.00038 1.99817 A16 1.54614 0.00000 0.00000 0.00052 0.00052 1.54666 A17 1.90785 -0.00002 0.00000 -0.00157 -0.00157 1.90627 A18 1.90413 0.00005 0.00000 0.00037 0.00037 1.90449 A19 1.58572 -0.00001 0.00000 -0.00127 -0.00127 1.58445 A20 1.72602 0.00004 0.00000 0.00025 0.00025 1.72628 A21 2.09454 -0.00004 0.00000 -0.00041 -0.00041 2.09413 A22 2.09509 0.00000 0.00000 0.00023 0.00023 2.09532 A23 1.30409 -0.00004 0.00000 -0.00147 -0.00147 1.30262 A24 2.04052 0.00002 0.00000 0.00074 0.00074 2.04126 A25 2.00973 0.00002 0.00000 0.00025 0.00025 2.00998 A26 1.72648 -0.00004 0.00000 -0.00021 -0.00021 1.72628 A27 2.09434 -0.00002 0.00000 -0.00019 -0.00019 2.09415 A28 2.09494 0.00004 0.00000 0.00040 0.00040 2.09534 A29 1.30256 0.00003 0.00000 0.00010 0.00010 1.30266 A30 2.04060 0.00001 0.00000 0.00062 0.00062 2.04122 A31 2.01045 -0.00003 0.00000 -0.00051 -0.00051 2.00994 A32 1.20283 0.00000 0.00000 -0.00013 -0.00013 1.20271 D1 0.57775 0.00003 0.00000 0.00080 0.00080 0.57854 D2 -2.80346 0.00002 0.00000 0.00061 0.00061 -2.80285 D3 -3.01573 -0.00001 0.00000 -0.00040 -0.00040 -3.01613 D4 -0.11375 -0.00002 0.00000 -0.00058 -0.00058 -0.11434 D5 -1.76362 -0.00005 0.00000 -0.00119 -0.00119 -1.76481 D6 1.80634 -0.00001 0.00000 -0.00001 -0.00001 1.80633 D7 0.00044 -0.00002 0.00000 -0.00045 -0.00045 -0.00001 D8 2.90320 -0.00001 0.00000 0.00039 0.00039 2.90358 D9 -2.90323 -0.00001 0.00000 -0.00030 -0.00030 -2.90353 D10 -0.00048 0.00000 0.00000 0.00054 0.00054 0.00006 D11 1.01068 -0.00001 0.00000 -0.00020 -0.00020 1.01048 D12 3.01606 0.00000 0.00000 -0.00001 -0.00001 3.01605 D13 -0.57965 0.00000 0.00000 0.00124 0.00124 -0.57842 D14 1.43271 -0.00001 0.00000 -0.00053 -0.00053 1.43218 D15 -1.89034 -0.00001 0.00000 -0.00103 -0.00103 -1.89137 D16 0.11503 -0.00001 0.00000 -0.00084 -0.00084 0.11420 D17 2.80251 -0.00001 0.00000 0.00041 0.00041 2.80291 D18 -1.46831 -0.00002 0.00000 -0.00136 -0.00136 -1.46967 D19 -0.86281 -0.00002 0.00000 -0.00066 -0.00066 -0.86346 D20 -2.99750 0.00001 0.00000 0.00024 0.00024 -2.99726 D21 -3.05837 -0.00003 0.00000 -0.00083 -0.00083 -3.05920 D22 1.09012 0.00001 0.00000 0.00006 0.00006 1.09018 D23 -0.44021 0.00001 0.00000 0.00085 0.00085 -0.43936 D24 -1.79005 -0.00001 0.00000 0.00086 0.00086 -1.78919 D25 1.79940 0.00002 0.00000 0.00175 0.00175 1.80115 D26 -0.00079 0.00003 0.00000 0.00088 0.00088 0.00009 D27 -1.35064 0.00002 0.00000 0.00089 0.00089 -1.34975 D28 2.23881 0.00005 0.00000 0.00178 0.00178 2.24059 D29 1.35057 0.00001 0.00000 -0.00069 -0.00069 1.34987 D30 0.00072 -0.00001 0.00000 -0.00068 -0.00068 0.00004 D31 -2.69301 0.00002 0.00000 0.00021 0.00021 -2.69281 D32 -2.23999 -0.00003 0.00000 -0.00048 -0.00048 -2.24046 D33 2.69335 -0.00004 0.00000 -0.00046 -0.00046 2.69289 D34 -0.00038 -0.00001 0.00000 0.00043 0.00043 0.00004 D35 2.01514 0.00002 0.00000 -0.00059 -0.00059 2.01456 D36 -2.19465 0.00001 0.00000 -0.00073 -0.00073 -2.19539 D37 -0.26041 -0.00001 0.00000 -0.00133 -0.00133 -0.26174 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003630 0.001800 NO RMS Displacement 0.000821 0.001200 YES Predicted change in Energy=-4.666237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074518 0.014145 0.095932 2 6 0 -0.040553 -0.210349 1.455786 3 6 0 1.081775 -0.246430 2.303908 4 6 0 2.366958 -0.059563 1.828314 5 6 0 2.230452 1.992246 0.861364 6 6 0 1.125136 2.027756 0.025948 7 1 0 -1.025061 -0.137982 1.915816 8 1 0 0.910442 -0.200261 3.378448 9 1 0 0.939346 -0.342273 -0.451938 10 1 0 -0.817632 0.151787 -0.510168 11 1 0 3.198131 0.022753 2.524456 12 1 0 2.643705 -0.396965 0.835992 13 1 0 3.225335 1.876665 0.440814 14 1 0 2.193310 2.474302 1.831771 15 1 0 1.254075 1.939959 -1.049080 16 1 0 0.221964 2.537670 0.341767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383055 0.000000 3 C 2.440824 1.407208 0.000000 4 C 2.874345 2.440824 1.383041 0.000000 5 C 3.024371 3.219041 2.900355 2.272344 0.000000 6 C 2.272295 2.900411 3.219147 3.024492 1.385967 7 H 2.131712 1.089092 2.145025 3.394053 4.030894 8 H 3.394061 2.145024 1.089093 2.131701 3.589600 9 H 1.084031 2.148724 2.761188 2.705097 2.973499 10 H 1.087306 2.144754 3.418384 3.956612 3.815652 11 H 3.956609 3.418401 2.144775 1.087307 2.753394 12 H 2.705073 2.761197 2.148735 1.084035 2.424820 13 H 3.676353 4.006472 3.545913 2.531985 1.086285 14 H 3.681683 3.512672 2.976711 2.539811 1.084180 15 H 2.532029 3.546018 4.006559 3.676411 2.146123 16 H 2.539755 2.976837 3.512902 3.681907 2.145109 6 7 8 9 10 6 C 0.000000 7 H 3.589620 0.000000 8 H 4.031057 2.426797 0.000000 9 H 2.424857 3.083324 3.833127 0.000000 10 H 2.753366 2.452018 4.269838 1.826050 0.000000 11 H 3.815742 4.269851 2.452052 3.754234 5.035071 12 H 2.973466 3.833136 3.083338 2.136959 3.754215 13 H 2.146109 4.929533 4.278089 3.308540 4.497238 14 H 2.145087 4.145963 3.345333 3.836776 4.465929 15 H 1.086287 4.278190 4.929669 2.379962 2.789257 16 H 1.084192 3.345417 4.146288 3.072243 2.738428 11 12 13 14 15 11 H 0.000000 12 H 1.826051 0.000000 13 H 2.789138 2.379885 0.000000 14 H 2.738534 3.072231 1.832214 0.000000 15 H 4.497243 3.308442 2.471772 3.076847 0.000000 16 H 4.466151 3.836818 3.076846 2.471909 1.832203 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446711 1.437224 0.489573 2 6 0 1.322760 0.703796 -0.289825 3 6 0 1.322990 -0.703412 -0.289808 4 6 0 0.447203 -1.437121 0.489596 5 6 0 -1.576675 -0.693202 -0.227377 6 6 0 -1.576955 0.692766 -0.227284 7 1 0 1.870511 1.213672 -1.081100 8 1 0 1.870957 -1.213125 -1.081041 9 1 0 0.126268 1.068496 1.457291 10 1 0 0.393755 2.517579 0.378835 11 1 0 0.394522 -2.517492 0.378865 12 1 0 0.126528 -1.068463 1.457269 13 1 0 -2.075510 -1.236248 0.570294 14 1 0 -1.473362 -1.236077 -1.160146 15 1 0 -2.075975 1.235524 0.570471 16 1 0 -1.473902 1.235832 -1.159985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405768 3.4575877 2.2552140 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9769274165 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757727. SCF Done: E(RB3LYP) = -234.543896553 A.U. after 13 cycles Convg = 0.8294D-08 -V/T = 2.0103 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 -0.000002233 -0.000010843 0.000009266 2 6 0.000013592 0.000000959 0.000000754 3 6 -0.000013098 -0.000004751 -0.000005604 4 6 -0.000000504 -0.000000299 -0.000008477 5 6 0.000002398 0.000005096 -0.000007568 6 6 -0.000004875 0.000000600 0.000002252 7 1 0.000000133 -0.000001920 0.000000098 8 1 0.000000426 0.000000125 -0.000000603 9 1 -0.000000983 0.000001472 -0.000002091 10 1 0.000001771 0.000003694 -0.000003245 11 1 -0.000000243 0.000000589 -0.000000417 12 1 0.000000037 -0.000001407 0.000004785 13 1 0.000000435 0.000000709 0.000003418 14 1 0.000000865 0.000005282 0.000004723 15 1 -0.000000798 -0.000001381 0.000001446 16 1 0.000003079 0.000002075 0.000001263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013592 RMS 0.000004469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013036 RMS 0.000002435 Search for a saddle point. Step number 22 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03476 0.00267 0.00687 0.01170 0.01489 Eigenvalues --- 0.01587 0.01744 0.01928 0.02079 0.02164 Eigenvalues --- 0.02369 0.02664 0.02863 0.03279 0.03737 Eigenvalues --- 0.05139 0.06579 0.07100 0.07610 0.09110 Eigenvalues --- 0.09594 0.09918 0.11076 0.11206 0.12866 Eigenvalues --- 0.13473 0.16175 0.18875 0.29261 0.33791 Eigenvalues --- 0.34406 0.35142 0.35337 0.36045 0.36437 Eigenvalues --- 0.36489 0.39136 0.39387 0.39761 0.53338 Eigenvalues --- 0.57540 0.59131 Eigenvectors required to have negative eigenvalues: R8 R16 A32 D1 D31 1 0.42505 0.27904 0.26784 -0.26196 -0.24501 D13 D33 D5 D2 D17 1 0.24060 0.23293 0.21648 -0.19429 0.18857 RFO step: Lambda0=1.421859817D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61359 -0.00001 0.00000 0.00000 0.00000 2.61359 R2 2.04852 0.00000 0.00000 0.00000 0.00000 2.04853 R3 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R4 2.65924 -0.00001 0.00000 -0.00005 -0.00005 2.65919 R5 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R6 2.61357 0.00000 0.00000 0.00001 0.00001 2.61358 R7 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R8 4.29411 0.00000 0.00000 -0.00003 -0.00003 4.29408 R9 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R10 2.04853 0.00000 0.00000 -0.00001 -0.00001 2.04852 R11 4.79955 0.00001 0.00000 0.00013 0.00013 4.79968 R12 2.61910 0.00000 0.00000 0.00001 0.00001 2.61911 R13 4.58225 0.00000 0.00000 0.00004 0.00004 4.58229 R14 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R15 2.04880 0.00000 0.00000 0.00002 0.00002 2.04882 R16 4.58232 0.00000 0.00000 0.00000 0.00000 4.58232 R17 2.05278 0.00000 0.00000 -0.00001 -0.00001 2.05278 R18 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 A1 2.10590 0.00000 0.00000 0.00002 0.00002 2.10592 A2 2.09481 0.00000 0.00000 0.00005 0.00005 2.09486 A3 1.99818 0.00000 0.00000 -0.00003 -0.00003 1.99815 A4 2.12986 0.00000 0.00000 0.00001 0.00001 2.12987 A5 2.07115 0.00000 0.00000 0.00000 0.00000 2.07116 A6 2.05793 0.00000 0.00000 0.00000 0.00000 2.05792 A7 2.12988 0.00000 0.00000 0.00000 0.00000 2.12987 A8 2.05792 0.00000 0.00000 0.00001 0.00001 2.05793 A9 2.07115 0.00000 0.00000 -0.00001 -0.00001 2.07114 A10 1.78494 0.00000 0.00000 0.00003 0.00003 1.78497 A11 2.09487 0.00000 0.00000 -0.00002 -0.00002 2.09485 A12 2.10593 0.00000 0.00000 0.00000 0.00000 2.10594 A13 1.64165 0.00000 0.00000 0.00005 0.00005 1.64170 A14 1.82348 0.00000 0.00000 -0.00002 -0.00002 1.82346 A15 1.99817 0.00000 0.00000 -0.00001 -0.00001 1.99817 A16 1.54666 0.00000 0.00000 -0.00003 -0.00003 1.54663 A17 1.90627 0.00000 0.00000 0.00002 0.00002 1.90629 A18 1.90449 0.00000 0.00000 -0.00004 -0.00004 1.90445 A19 1.58445 0.00000 0.00000 -0.00003 -0.00003 1.58441 A20 1.72628 0.00000 0.00000 -0.00001 -0.00001 1.72626 A21 2.09413 0.00000 0.00000 0.00003 0.00003 2.09416 A22 2.09532 0.00000 0.00000 -0.00001 -0.00001 2.09531 A23 1.30262 0.00000 0.00000 -0.00004 -0.00004 1.30258 A24 2.04126 0.00000 0.00000 0.00007 0.00007 2.04133 A25 2.00998 0.00000 0.00000 -0.00003 -0.00003 2.00996 A26 1.72628 0.00000 0.00000 0.00002 0.00002 1.72630 A27 2.09415 0.00000 0.00000 0.00001 0.00001 2.09416 A28 2.09534 0.00000 0.00000 -0.00004 -0.00004 2.09530 A29 1.30266 0.00000 0.00000 -0.00006 -0.00006 1.30260 A30 2.04122 0.00000 0.00000 0.00010 0.00010 2.04132 A31 2.00994 0.00000 0.00000 0.00001 0.00001 2.00995 A32 1.20271 0.00000 0.00000 0.00000 0.00000 1.20271 D1 0.57854 0.00000 0.00000 -0.00002 -0.00002 0.57853 D2 -2.80285 0.00000 0.00000 0.00001 0.00001 -2.80284 D3 -3.01613 0.00000 0.00000 0.00008 0.00008 -3.01604 D4 -0.11434 0.00000 0.00000 0.00011 0.00011 -0.11423 D5 -1.76481 0.00000 0.00000 0.00003 0.00003 -1.76478 D6 1.80633 0.00000 0.00000 -0.00008 -0.00008 1.80624 D7 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D8 2.90358 0.00000 0.00000 0.00000 0.00000 2.90359 D9 -2.90353 0.00000 0.00000 -0.00001 -0.00001 -2.90354 D10 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00003 D11 1.01048 0.00000 0.00000 0.00000 0.00000 1.01049 D12 3.01605 0.00000 0.00000 -0.00001 -0.00001 3.01605 D13 -0.57842 0.00000 0.00000 -0.00006 -0.00006 -0.57848 D14 1.43218 0.00000 0.00000 0.00000 0.00000 1.43218 D15 -1.89137 0.00000 0.00000 0.00002 0.00002 -1.89135 D16 0.11420 0.00000 0.00000 0.00001 0.00001 0.11421 D17 2.80291 0.00000 0.00000 -0.00005 -0.00005 2.80287 D18 -1.46967 0.00000 0.00000 0.00002 0.00002 -1.46966 D19 -0.86346 0.00000 0.00000 0.00004 0.00004 -0.86342 D20 -2.99726 0.00000 0.00000 0.00003 0.00003 -2.99723 D21 -3.05920 0.00000 0.00000 0.00005 0.00005 -3.05915 D22 1.09018 0.00000 0.00000 0.00004 0.00004 1.09022 D23 -0.43936 0.00000 0.00000 -0.00005 -0.00005 -0.43940 D24 -1.78919 0.00000 0.00000 0.00001 0.00001 -1.78918 D25 1.80115 0.00000 0.00000 0.00007 0.00007 1.80122 D26 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00004 D27 -1.34975 0.00000 0.00000 0.00001 0.00001 -1.34973 D28 2.24059 0.00000 0.00000 0.00008 0.00008 2.24067 D29 1.34987 0.00000 0.00000 -0.00010 -0.00010 1.34978 D30 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D31 -2.69281 0.00000 0.00000 0.00002 0.00002 -2.69279 D32 -2.24046 0.00000 0.00000 -0.00012 -0.00012 -2.24058 D33 2.69289 0.00000 0.00000 -0.00006 -0.00006 2.69283 D34 0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 D35 2.01456 0.00000 0.00000 0.00003 0.00003 2.01459 D36 -2.19539 0.00000 0.00000 0.00003 0.00003 -2.19536 D37 -0.26174 0.00000 0.00000 0.00000 0.00000 -0.26173 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000183 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-2.343778D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,9) 1.084 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0873 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4072 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0891 -DE/DX = 0.0 ! ! R6 R(3,4) 1.383 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0891 -DE/DX = 0.0 ! ! R8 R(4,5) 2.2723 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0873 -DE/DX = 0.0 ! ! R10 R(4,12) 1.084 -DE/DX = 0.0 ! ! R11 R(4,14) 2.5398 -DE/DX = 0.0 ! ! R12 R(5,6) 1.386 -DE/DX = 0.0 ! ! R13 R(5,12) 2.4248 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0863 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0842 -DE/DX = 0.0 ! ! R16 R(6,9) 2.4249 -DE/DX = 0.0 ! ! R17 R(6,15) 1.0863 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,9) 120.6592 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.024 -DE/DX = 0.0 ! ! A3 A(9,1,10) 114.4873 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.032 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.6683 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.9106 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.033 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.9103 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.6684 -DE/DX = 0.0 ! ! A10 A(3,4,5) 102.2693 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.0271 -DE/DX = 0.0 ! ! A12 A(3,4,12) 120.6611 -DE/DX = 0.0 ! ! A13 A(3,4,14) 94.0597 -DE/DX = 0.0 ! ! A14 A(5,4,11) 104.4778 -DE/DX = 0.0 ! ! A15 A(11,4,12) 114.4869 -DE/DX = 0.0 ! ! A16 A(11,4,14) 88.617 -DE/DX = 0.0 ! ! A17 A(12,4,14) 109.2213 -DE/DX = 0.0 ! ! A18 A(4,5,6) 109.1195 -DE/DX = 0.0 ! ! A19 A(4,5,13) 90.7821 -DE/DX = 0.0 ! ! A20 A(6,5,12) 98.9083 -DE/DX = 0.0 ! ! A21 A(6,5,13) 119.9848 -DE/DX = 0.0 ! ! A22 A(6,5,14) 120.053 -DE/DX = 0.0 ! ! A23 A(12,5,13) 74.6345 -DE/DX = 0.0 ! ! A24 A(12,5,14) 116.9557 -DE/DX = 0.0 ! ! A25 A(13,5,14) 115.1634 -DE/DX = 0.0 ! ! A26 A(5,6,9) 98.9083 -DE/DX = 0.0 ! ! A27 A(5,6,15) 119.986 -DE/DX = 0.0 ! ! A28 A(5,6,16) 120.0541 -DE/DX = 0.0 ! ! A29 A(9,6,15) 74.6368 -DE/DX = 0.0 ! ! A30 A(9,6,16) 116.9533 -DE/DX = 0.0 ! ! A31 A(15,6,16) 115.1612 -DE/DX = 0.0 ! ! A32 A(1,9,6) 68.9101 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 33.1481 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -160.5916 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -172.8114 -DE/DX = 0.0 ! ! D4 D(10,1,2,7) -6.5511 -DE/DX = 0.0 ! ! D5 D(2,1,9,6) -101.1162 -DE/DX = 0.0 ! ! D6 D(10,1,9,6) 103.4949 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0003 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 166.363 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -166.36 -DE/DX = 0.0 ! ! D10 D(7,2,3,8) 0.0034 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 57.8964 -DE/DX = 0.0 ! ! D12 D(2,3,4,11) 172.8071 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) -33.1409 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 82.058 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) -108.3676 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) 6.5431 -DE/DX = 0.0 ! ! D17 D(8,3,4,12) 160.5951 -DE/DX = 0.0 ! ! D18 D(8,3,4,14) -84.206 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -49.4727 -DE/DX = 0.0 ! ! D20 D(3,4,5,13) -171.7304 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -175.2795 -DE/DX = 0.0 ! ! D22 D(11,4,5,13) 62.4628 -DE/DX = 0.0 ! ! D23 D(4,5,6,9) -25.1733 -DE/DX = 0.0 ! ! D24 D(4,5,6,15) -102.5131 -DE/DX = 0.0 ! ! D25 D(4,5,6,16) 103.1982 -DE/DX = 0.0 ! ! D26 D(12,5,6,9) 0.005 -DE/DX = 0.0 ! ! D27 D(12,5,6,15) -77.3349 -DE/DX = 0.0 ! ! D28 D(12,5,6,16) 128.3765 -DE/DX = 0.0 ! ! D29 D(13,5,6,9) 77.342 -DE/DX = 0.0 ! ! D30 D(13,5,6,15) 0.0022 -DE/DX = 0.0 ! ! D31 D(13,5,6,16) -154.2865 -DE/DX = 0.0 ! ! D32 D(14,5,6,9) -128.369 -DE/DX = 0.0 ! ! D33 D(14,5,6,15) 154.2911 -DE/DX = 0.0 ! ! D34 D(14,5,6,16) 0.0025 -DE/DX = 0.0 ! ! D35 D(5,6,9,1) 115.4255 -DE/DX = 0.0 ! ! D36 D(15,6,9,1) -125.7864 -DE/DX = 0.0 ! ! D37 D(16,6,9,1) -14.9965 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074518 0.014145 0.095932 2 6 0 -0.040553 -0.210349 1.455786 3 6 0 1.081775 -0.246430 2.303908 4 6 0 2.366958 -0.059563 1.828314 5 6 0 2.230452 1.992246 0.861364 6 6 0 1.125136 2.027756 0.025948 7 1 0 -1.025061 -0.137982 1.915816 8 1 0 0.910442 -0.200261 3.378448 9 1 0 0.939346 -0.342273 -0.451938 10 1 0 -0.817632 0.151787 -0.510168 11 1 0 3.198131 0.022753 2.524456 12 1 0 2.643705 -0.396965 0.835992 13 1 0 3.225335 1.876665 0.440814 14 1 0 2.193310 2.474302 1.831771 15 1 0 1.254075 1.939959 -1.049080 16 1 0 0.221964 2.537670 0.341767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383055 0.000000 3 C 2.440824 1.407208 0.000000 4 C 2.874345 2.440824 1.383041 0.000000 5 C 3.024371 3.219041 2.900355 2.272344 0.000000 6 C 2.272295 2.900411 3.219147 3.024492 1.385967 7 H 2.131712 1.089092 2.145025 3.394053 4.030894 8 H 3.394061 2.145024 1.089093 2.131701 3.589600 9 H 1.084031 2.148724 2.761188 2.705097 2.973499 10 H 1.087306 2.144754 3.418384 3.956612 3.815652 11 H 3.956609 3.418401 2.144775 1.087307 2.753394 12 H 2.705073 2.761197 2.148735 1.084035 2.424820 13 H 3.676353 4.006472 3.545913 2.531985 1.086285 14 H 3.681683 3.512672 2.976711 2.539811 1.084180 15 H 2.532029 3.546018 4.006559 3.676411 2.146123 16 H 2.539755 2.976837 3.512902 3.681907 2.145109 6 7 8 9 10 6 C 0.000000 7 H 3.589620 0.000000 8 H 4.031057 2.426797 0.000000 9 H 2.424857 3.083324 3.833127 0.000000 10 H 2.753366 2.452018 4.269838 1.826050 0.000000 11 H 3.815742 4.269851 2.452052 3.754234 5.035071 12 H 2.973466 3.833136 3.083338 2.136959 3.754215 13 H 2.146109 4.929533 4.278089 3.308540 4.497238 14 H 2.145087 4.145963 3.345333 3.836776 4.465929 15 H 1.086287 4.278190 4.929669 2.379962 2.789257 16 H 1.084192 3.345417 4.146288 3.072243 2.738428 11 12 13 14 15 11 H 0.000000 12 H 1.826051 0.000000 13 H 2.789138 2.379885 0.000000 14 H 2.738534 3.072231 1.832214 0.000000 15 H 4.497243 3.308442 2.471772 3.076847 0.000000 16 H 4.466151 3.836818 3.076846 2.471909 1.832203 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446711 1.437224 0.489573 2 6 0 1.322760 0.703796 -0.289825 3 6 0 1.322990 -0.703412 -0.289808 4 6 0 0.447203 -1.437121 0.489596 5 6 0 -1.576675 -0.693202 -0.227377 6 6 0 -1.576955 0.692766 -0.227284 7 1 0 1.870511 1.213672 -1.081100 8 1 0 1.870957 -1.213125 -1.081041 9 1 0 0.126268 1.068496 1.457291 10 1 0 0.393755 2.517579 0.378835 11 1 0 0.394522 -2.517492 0.378865 12 1 0 0.126528 -1.068463 1.457269 13 1 0 -2.075510 -1.236248 0.570294 14 1 0 -1.473362 -1.236077 -1.160146 15 1 0 -2.075975 1.235524 0.570471 16 1 0 -1.473902 1.235832 -1.159985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405768 3.4575877 2.2552140 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51483 -0.48498 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35002 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21896 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09611 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46598 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57716 0.58424 0.61579 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65788 0.67238 0.67545 0.73023 Alpha virt. eigenvalues -- 0.74529 0.82097 0.85458 0.86437 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89383 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96128 0.98967 1.00751 1.05957 1.07024 Alpha virt. eigenvalues -- 1.11169 1.16090 1.23212 1.28856 1.38666 Alpha virt. eigenvalues -- 1.39799 1.49549 1.52969 1.60925 1.61222 Alpha virt. eigenvalues -- 1.73966 1.76515 1.82978 1.92160 1.93229 Alpha virt. eigenvalues -- 1.96089 1.97570 1.99290 2.03554 2.05344 Alpha virt. eigenvalues -- 2.09034 2.13045 2.19533 2.19767 2.25200 Alpha virt. eigenvalues -- 2.27788 2.27836 2.43194 2.52854 2.57664 Alpha virt. eigenvalues -- 2.60459 2.60925 2.67137 2.70072 2.87019 Alpha virt. eigenvalues -- 3.05002 4.12012 4.22893 4.27925 4.28734 Alpha virt. eigenvalues -- 4.43247 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097604 0.564563 -0.043046 -0.030615 -0.014187 0.090573 2 C 0.564563 4.789096 0.546368 -0.043047 -0.022209 -0.013598 3 C -0.043046 0.546368 4.789065 0.564567 -0.013595 -0.022200 4 C -0.030615 -0.043047 0.564567 5.097607 0.090570 -0.014184 5 C -0.014187 -0.022209 -0.013595 0.090570 5.022958 0.570340 6 C 0.090573 -0.013598 -0.022200 -0.014184 0.570340 5.022959 7 H -0.059613 0.369502 -0.045298 0.006653 -0.000100 0.000601 8 H 0.006654 -0.045299 0.369502 -0.059614 0.000601 -0.000100 9 H 0.370663 -0.029610 -0.013392 0.005835 -0.006334 -0.013427 10 H 0.362274 -0.026903 0.005469 0.000390 0.000938 -0.004594 11 H 0.000390 0.005468 -0.026901 0.362274 -0.004593 0.000937 12 H 0.005835 -0.013392 -0.029610 0.370662 -0.013425 -0.006333 13 H 0.000867 0.000523 0.000309 -0.008621 0.376826 -0.038180 14 H 0.000600 0.000449 -0.002514 -0.007003 0.382181 -0.034304 15 H -0.008619 0.000310 0.000523 0.000867 -0.038179 0.376826 16 H -0.007003 -0.002515 0.000449 0.000600 -0.034303 0.382180 7 8 9 10 11 12 1 C -0.059613 0.006654 0.370663 0.362274 0.000390 0.005835 2 C 0.369502 -0.045299 -0.029610 -0.026903 0.005468 -0.013392 3 C -0.045298 0.369502 -0.013392 0.005469 -0.026901 -0.029610 4 C 0.006653 -0.059614 0.005835 0.000390 0.362274 0.370662 5 C -0.000100 0.000601 -0.006334 0.000938 -0.004593 -0.013425 6 C 0.000601 -0.000100 -0.013427 -0.004594 0.000937 -0.006333 7 H 0.617447 -0.008004 0.005451 -0.007312 -0.000159 -0.000012 8 H -0.008004 0.617449 -0.000012 -0.000159 -0.007312 0.005451 9 H 0.005451 -0.000012 0.564543 -0.043171 -0.000092 0.005135 10 H -0.007312 -0.000159 -0.043171 0.573356 -0.000007 -0.000092 11 H -0.000159 -0.007312 -0.000092 -0.000007 0.573351 -0.043173 12 H -0.000012 0.005451 0.005135 -0.000092 -0.043173 0.564541 13 H 0.000006 -0.000044 0.000433 -0.000025 0.000387 -0.002765 14 H -0.000006 0.000399 -0.000001 -0.000024 -0.000780 0.000917 15 H -0.000044 0.000006 -0.002764 0.000387 -0.000025 0.000433 16 H 0.000399 -0.000006 0.000917 -0.000780 -0.000024 -0.000001 13 14 15 16 1 C 0.000867 0.000600 -0.008619 -0.007003 2 C 0.000523 0.000449 0.000310 -0.002515 3 C 0.000309 -0.002514 0.000523 0.000449 4 C -0.008621 -0.007003 0.000867 0.000600 5 C 0.376826 0.382181 -0.038179 -0.034303 6 C -0.038180 -0.034304 0.376826 0.382180 7 H 0.000006 -0.000006 -0.000044 0.000399 8 H -0.000044 0.000399 0.000006 -0.000006 9 H 0.000433 -0.000001 -0.002764 0.000917 10 H -0.000025 -0.000024 0.000387 -0.000780 11 H 0.000387 -0.000780 -0.000025 -0.000024 12 H -0.002765 0.000917 0.000433 -0.000001 13 H 0.570625 -0.042361 -0.008120 0.004827 14 H -0.042361 0.553309 0.004827 -0.007938 15 H -0.008120 0.004827 0.570626 -0.042363 16 H 0.004827 -0.007938 -0.042363 0.553313 Mulliken atomic charges: 1 1 C -0.336939 2 C -0.079705 3 C -0.079693 4 C -0.336943 5 C -0.297488 6 C -0.297496 7 H 0.120489 8 H 0.120489 9 H 0.155827 10 H 0.140254 11 H 0.140257 12 H 0.155828 13 H 0.145313 14 H 0.152247 15 H 0.145311 16 H 0.152247 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040858 2 C 0.040784 3 C 0.040796 4 C -0.040858 5 C 0.000072 6 C 0.000063 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 615.2086 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3941 Y= -0.0001 Z= 0.0064 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6376 YY= -35.6281 ZZ= -36.6996 XY= -0.0009 XZ= -2.5901 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9825 YY= 2.0270 ZZ= 0.9556 XY= -0.0009 XZ= -2.5901 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6413 YYY= -0.0009 ZZZ= 0.1712 XYY= -1.1158 XXY= 0.0004 XXZ= -1.8792 XZZ= -1.1869 YZZ= 0.0000 YYZ= -1.1643 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2444 YYYY= -313.5919 ZZZZ= -102.5879 XXXY= -0.0057 XXXZ= -16.8178 YYYX= -0.0033 YYYZ= -0.0029 ZZZX= -2.7290 ZZZY= 0.0000 XXYY= -122.2959 XXZZ= -82.8258 YYZZ= -71.9609 XXYZ= -0.0013 YYXZ= -4.1438 ZZXY= 0.0001 N-N= 2.239769274165D+02 E-N=-9.900781659145D+02 KE= 2.321594476378D+02 B after Tr= 2.232310 1.253624 1.969422 Rot= 0.011978 -0.549626 0.714542 -0.432663 Ang= 178.63 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,3,B4,2,A3,1,D2,0 C,5,B5,3,A4,2,D3,0 H,2,B6,1,A5,6,D4,0 H,3,B7,2,A6,1,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,9,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 H,5,B13,3,A12,2,D11,0 H,6,B14,5,A13,3,D12,0 H,6,B15,5,A14,3,D13,0 Variables: B1=1.38305451 B2=1.40720811 B3=1.38304128 B4=2.90035522 B5=1.38596728 B6=1.08909153 B7=1.08909287 B8=1.08403063 B9=1.08730649 B10=1.08730739 B11=1.08403492 B12=3.54591284 B13=1.08418007 B14=1.08628658 B15=1.08419233 A1=122.03198892 A2=122.03296966 A3=89.78893388 A4=90.21338304 A5=118.66831977 A6=117.91032354 A7=120.65922912 A8=120.0239704 A9=120.02706351 A10=120.66108941 A11=98.63352176 A12=83.36459806 A13=119.98597062 A14=120.05412825 D1=-0.00029406 D2=40.42944902 D3=-0.00449079 D4=108.36309134 D5=166.36304051 D6=33.14808184 D7=154.04051203 D8=172.80706628 D9=-33.14090661 D10=27.46096283 D11=120.24383422 D12=-123.25614485 D13=82.45518995 1\1\GINC-CX1-7-36-2\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\20-Mar-2011\ 0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity\\PL 1208_Ts_Anlalysis_B3LYP\\0,1\C,0.0745183497,0.014144585,0.0959322372\C ,-0.0405531146,-0.2103491067,1.4557855043\C,1.0817751501,-0.246429624, 2.3039082175\C,2.366957855,-0.0595631046,1.8283143842\C,2.2304515166,1 .9922462215,0.8613641298\C,1.125135536,2.0277563611,0.0259475177\H,-1. 0250607242,-0.1379823912,1.9158161335\H,0.9104419176,-0.2002612233,3.3 784484398\H,0.9393462436,-0.3422734826,-0.4519375361\H,-0.8176317915,0 .151787493,-0.5101683857\H,3.1981307027,0.0227534724,2.5244559142\H,2. 6437048285,-0.3969649977,0.8359924666\H,3.2253352654,1.8766645371,0.44 08142574\H,2.1933102046,2.4743021624,1.8317707548\H,1.2540750334,1.939 9594867,-1.049080317\H,0.2219636782,2.5376697876,0.3417669246\\Version =EM64L-G09RevB.01\State=1-A\HF=-234.5438966\RMSD=8.294e-09\RMSF=4.469e -06\Dipole=0.061527,0.1202108,-0.0762686\Quadrupole=1.4645836,-2.96544 44,1.5008608,-0.6776318,0.0273436,0.7063843\PG=C01 [X(C6H10)]\\@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 26 minutes 30.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 20 13:37:21 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------------- PL1208_Ts_Anlalysis_B3LYP ------------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.0745183497,0.014144585,0.0959322372 C,0,-0.0405531146,-0.2103491067,1.4557855043 C,0,1.0817751501,-0.246429624,2.3039082175 C,0,2.366957855,-0.0595631046,1.8283143842 C,0,2.2304515166,1.9922462215,0.8613641298 C,0,1.125135536,2.0277563611,0.0259475177 H,0,-1.0250607242,-0.1379823912,1.9158161335 H,0,0.9104419176,-0.2002612233,3.3784484398 H,0,0.9393462436,-0.3422734826,-0.4519375361 H,0,-0.8176317915,0.151787493,-0.5101683857 H,0,3.1981307027,0.0227534724,2.5244559142 H,0,2.6437048285,-0.3969649977,0.8359924666 H,0,3.2253352654,1.8766645371,0.4408142574 H,0,2.1933102046,2.4743021624,1.8317707548 H,0,1.2540750334,1.9399594867,-1.049080317 H,0,0.2219636782,2.5376697876,0.3417669246 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.084 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0873 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4072 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.383 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(4,5) 2.2723 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0873 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.084 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.5398 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.386 calculate D2E/DX2 analytically ! ! R13 R(5,12) 2.4248 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0863 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(6,9) 2.4249 calculate D2E/DX2 analytically ! ! R17 R(6,15) 1.0863 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 120.6592 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 120.024 calculate D2E/DX2 analytically ! ! A3 A(9,1,10) 114.4873 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.032 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 118.6683 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.9106 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.033 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 117.9103 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 118.6684 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 102.2693 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.0271 calculate D2E/DX2 analytically ! ! A12 A(3,4,12) 120.6611 calculate D2E/DX2 analytically ! ! A13 A(3,4,14) 94.0597 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 104.4778 calculate D2E/DX2 analytically ! ! A15 A(11,4,12) 114.4869 calculate D2E/DX2 analytically ! ! A16 A(11,4,14) 88.617 calculate D2E/DX2 analytically ! ! A17 A(12,4,14) 109.2213 calculate D2E/DX2 analytically ! ! A18 A(4,5,6) 109.1195 calculate D2E/DX2 analytically ! ! A19 A(4,5,13) 90.7821 calculate D2E/DX2 analytically ! ! A20 A(6,5,12) 98.9083 calculate D2E/DX2 analytically ! ! A21 A(6,5,13) 119.9848 calculate D2E/DX2 analytically ! ! A22 A(6,5,14) 120.053 calculate D2E/DX2 analytically ! ! A23 A(12,5,13) 74.6345 calculate D2E/DX2 analytically ! ! A24 A(12,5,14) 116.9557 calculate D2E/DX2 analytically ! ! A25 A(13,5,14) 115.1634 calculate D2E/DX2 analytically ! ! A26 A(5,6,9) 98.9083 calculate D2E/DX2 analytically ! ! A27 A(5,6,15) 119.986 calculate D2E/DX2 analytically ! ! A28 A(5,6,16) 120.0541 calculate D2E/DX2 analytically ! ! A29 A(9,6,15) 74.6368 calculate D2E/DX2 analytically ! ! A30 A(9,6,16) 116.9533 calculate D2E/DX2 analytically ! ! A31 A(15,6,16) 115.1612 calculate D2E/DX2 analytically ! ! A32 A(1,9,6) 68.9101 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 33.1481 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -160.5916 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -172.8114 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,7) -6.5511 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,6) -101.1162 calculate D2E/DX2 analytically ! ! D6 D(10,1,9,6) 103.4949 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -0.0003 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 166.363 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -166.36 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,8) 0.0034 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 57.8964 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,11) 172.8071 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,12) -33.1409 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 82.058 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,5) -108.3676 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,11) 6.5431 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,12) 160.5951 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,14) -84.206 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -49.4727 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,13) -171.7304 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) -175.2795 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,13) 62.4628 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,9) -25.1733 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,15) -102.5131 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,16) 103.1982 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,9) 0.005 calculate D2E/DX2 analytically ! ! D27 D(12,5,6,15) -77.3349 calculate D2E/DX2 analytically ! ! D28 D(12,5,6,16) 128.3765 calculate D2E/DX2 analytically ! ! D29 D(13,5,6,9) 77.342 calculate D2E/DX2 analytically ! ! D30 D(13,5,6,15) 0.0022 calculate D2E/DX2 analytically ! ! D31 D(13,5,6,16) -154.2865 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,9) -128.369 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,15) 154.2911 calculate D2E/DX2 analytically ! ! D34 D(14,5,6,16) 0.0025 calculate D2E/DX2 analytically ! ! D35 D(5,6,9,1) 115.4255 calculate D2E/DX2 analytically ! ! D36 D(15,6,9,1) -125.7864 calculate D2E/DX2 analytically ! ! D37 D(16,6,9,1) -14.9965 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 0.074518 0.014145 0.095932 2 6 0 -0.040553 -0.210349 1.455786 3 6 0 1.081775 -0.246430 2.303908 4 6 0 2.366958 -0.059563 1.828314 5 6 0 2.230452 1.992246 0.861364 6 6 0 1.125136 2.027756 0.025948 7 1 0 -1.025061 -0.137982 1.915816 8 1 0 0.910442 -0.200261 3.378448 9 1 0 0.939346 -0.342273 -0.451938 10 1 0 -0.817632 0.151787 -0.510168 11 1 0 3.198131 0.022753 2.524456 12 1 0 2.643705 -0.396965 0.835992 13 1 0 3.225335 1.876665 0.440814 14 1 0 2.193310 2.474302 1.831771 15 1 0 1.254075 1.939959 -1.049080 16 1 0 0.221964 2.537670 0.341767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383055 0.000000 3 C 2.440824 1.407208 0.000000 4 C 2.874345 2.440824 1.383041 0.000000 5 C 3.024371 3.219041 2.900355 2.272344 0.000000 6 C 2.272295 2.900411 3.219147 3.024492 1.385967 7 H 2.131712 1.089092 2.145025 3.394053 4.030894 8 H 3.394061 2.145024 1.089093 2.131701 3.589600 9 H 1.084031 2.148724 2.761188 2.705097 2.973499 10 H 1.087306 2.144754 3.418384 3.956612 3.815652 11 H 3.956609 3.418401 2.144775 1.087307 2.753394 12 H 2.705073 2.761197 2.148735 1.084035 2.424820 13 H 3.676353 4.006472 3.545913 2.531985 1.086285 14 H 3.681683 3.512672 2.976711 2.539811 1.084180 15 H 2.532029 3.546018 4.006559 3.676411 2.146123 16 H 2.539755 2.976837 3.512902 3.681907 2.145109 6 7 8 9 10 6 C 0.000000 7 H 3.589620 0.000000 8 H 4.031057 2.426797 0.000000 9 H 2.424857 3.083324 3.833127 0.000000 10 H 2.753366 2.452018 4.269838 1.826050 0.000000 11 H 3.815742 4.269851 2.452052 3.754234 5.035071 12 H 2.973466 3.833136 3.083338 2.136959 3.754215 13 H 2.146109 4.929533 4.278089 3.308540 4.497238 14 H 2.145087 4.145963 3.345333 3.836776 4.465929 15 H 1.086287 4.278190 4.929669 2.379962 2.789257 16 H 1.084192 3.345417 4.146288 3.072243 2.738428 11 12 13 14 15 11 H 0.000000 12 H 1.826051 0.000000 13 H 2.789138 2.379885 0.000000 14 H 2.738534 3.072231 1.832214 0.000000 15 H 4.497243 3.308442 2.471772 3.076847 0.000000 16 H 4.466151 3.836818 3.076846 2.471909 1.832203 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446711 1.437224 0.489573 2 6 0 1.322760 0.703796 -0.289825 3 6 0 1.322990 -0.703412 -0.289808 4 6 0 0.447203 -1.437121 0.489596 5 6 0 -1.576675 -0.693202 -0.227377 6 6 0 -1.576955 0.692766 -0.227284 7 1 0 1.870511 1.213672 -1.081100 8 1 0 1.870957 -1.213125 -1.081041 9 1 0 0.126268 1.068496 1.457291 10 1 0 0.393755 2.517579 0.378835 11 1 0 0.394522 -2.517492 0.378865 12 1 0 0.126528 -1.068463 1.457269 13 1 0 -2.075510 -1.236248 0.570294 14 1 0 -1.473362 -1.236077 -1.160146 15 1 0 -2.075975 1.235524 0.570471 16 1 0 -1.473902 1.235832 -1.159985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405768 3.4575877 2.2552140 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9769274165 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: chk.chk 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757727. SCF Done: E(RB3LYP) = -234.543896553 A.U. after 1 cycles Convg = 0.6012D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.79D-14 2.21D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51483 -0.48498 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35002 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21896 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09611 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46598 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57716 0.58424 0.61579 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65788 0.67238 0.67545 0.73023 Alpha virt. eigenvalues -- 0.74529 0.82097 0.85458 0.86437 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89383 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96128 0.98967 1.00751 1.05957 1.07024 Alpha virt. eigenvalues -- 1.11169 1.16090 1.23212 1.28856 1.38666 Alpha virt. eigenvalues -- 1.39799 1.49549 1.52969 1.60925 1.61222 Alpha virt. eigenvalues -- 1.73966 1.76515 1.82978 1.92160 1.93229 Alpha virt. eigenvalues -- 1.96089 1.97570 1.99290 2.03555 2.05344 Alpha virt. eigenvalues -- 2.09034 2.13045 2.19533 2.19767 2.25200 Alpha virt. eigenvalues -- 2.27788 2.27836 2.43194 2.52854 2.57664 Alpha virt. eigenvalues -- 2.60459 2.60925 2.67137 2.70072 2.87019 Alpha virt. eigenvalues -- 3.05002 4.12012 4.22893 4.27925 4.28734 Alpha virt. eigenvalues -- 4.43247 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097605 0.564563 -0.043046 -0.030615 -0.014187 0.090573 2 C 0.564563 4.789094 0.546368 -0.043047 -0.022209 -0.013598 3 C -0.043046 0.546368 4.789067 0.564567 -0.013595 -0.022200 4 C -0.030615 -0.043047 0.564567 5.097606 0.090570 -0.014184 5 C -0.014187 -0.022209 -0.013595 0.090570 5.022958 0.570340 6 C 0.090573 -0.013598 -0.022200 -0.014184 0.570340 5.022958 7 H -0.059613 0.369502 -0.045298 0.006653 -0.000100 0.000601 8 H 0.006654 -0.045299 0.369501 -0.059614 0.000601 -0.000100 9 H 0.370663 -0.029610 -0.013392 0.005835 -0.006334 -0.013427 10 H 0.362274 -0.026903 0.005469 0.000390 0.000938 -0.004594 11 H 0.000390 0.005468 -0.026901 0.362274 -0.004593 0.000937 12 H 0.005835 -0.013392 -0.029610 0.370662 -0.013425 -0.006333 13 H 0.000867 0.000523 0.000309 -0.008621 0.376826 -0.038180 14 H 0.000600 0.000449 -0.002514 -0.007003 0.382181 -0.034304 15 H -0.008619 0.000310 0.000523 0.000867 -0.038179 0.376826 16 H -0.007003 -0.002515 0.000449 0.000600 -0.034303 0.382180 7 8 9 10 11 12 1 C -0.059613 0.006654 0.370663 0.362274 0.000390 0.005835 2 C 0.369502 -0.045299 -0.029610 -0.026903 0.005468 -0.013392 3 C -0.045298 0.369501 -0.013392 0.005469 -0.026901 -0.029610 4 C 0.006653 -0.059614 0.005835 0.000390 0.362274 0.370662 5 C -0.000100 0.000601 -0.006334 0.000938 -0.004593 -0.013425 6 C 0.000601 -0.000100 -0.013427 -0.004594 0.000937 -0.006333 7 H 0.617447 -0.008004 0.005451 -0.007312 -0.000159 -0.000012 8 H -0.008004 0.617449 -0.000012 -0.000159 -0.007312 0.005451 9 H 0.005451 -0.000012 0.564543 -0.043171 -0.000092 0.005135 10 H -0.007312 -0.000159 -0.043171 0.573356 -0.000007 -0.000092 11 H -0.000159 -0.007312 -0.000092 -0.000007 0.573351 -0.043173 12 H -0.000012 0.005451 0.005135 -0.000092 -0.043173 0.564541 13 H 0.000006 -0.000044 0.000433 -0.000025 0.000387 -0.002765 14 H -0.000006 0.000399 -0.000001 -0.000024 -0.000780 0.000917 15 H -0.000044 0.000006 -0.002764 0.000387 -0.000025 0.000433 16 H 0.000399 -0.000006 0.000917 -0.000780 -0.000024 -0.000001 13 14 15 16 1 C 0.000867 0.000600 -0.008619 -0.007003 2 C 0.000523 0.000449 0.000310 -0.002515 3 C 0.000309 -0.002514 0.000523 0.000449 4 C -0.008621 -0.007003 0.000867 0.000600 5 C 0.376826 0.382181 -0.038179 -0.034303 6 C -0.038180 -0.034304 0.376826 0.382180 7 H 0.000006 -0.000006 -0.000044 0.000399 8 H -0.000044 0.000399 0.000006 -0.000006 9 H 0.000433 -0.000001 -0.002764 0.000917 10 H -0.000025 -0.000024 0.000387 -0.000780 11 H 0.000387 -0.000780 -0.000025 -0.000024 12 H -0.002765 0.000917 0.000433 -0.000001 13 H 0.570625 -0.042361 -0.008120 0.004827 14 H -0.042361 0.553309 0.004827 -0.007938 15 H -0.008120 0.004827 0.570626 -0.042363 16 H 0.004827 -0.007938 -0.042363 0.553313 Mulliken atomic charges: 1 1 C -0.336940 2 C -0.079704 3 C -0.079695 4 C -0.336942 5 C -0.297488 6 C -0.297495 7 H 0.120489 8 H 0.120489 9 H 0.155827 10 H 0.140254 11 H 0.140257 12 H 0.155828 13 H 0.145313 14 H 0.152247 15 H 0.145311 16 H 0.152247 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040858 2 C 0.040785 3 C 0.040795 4 C -0.040857 5 C 0.000072 6 C 0.000063 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.067039 2 C -0.060628 3 C -0.060571 4 C 0.066998 5 C -0.008350 6 C -0.008344 7 H 0.005082 8 H 0.005078 9 H -0.004463 10 H 0.002063 11 H 0.002068 12 H -0.004455 13 H 0.004345 14 H -0.005103 15 H 0.004340 16 H -0.005099 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.064639 2 C -0.055546 3 C -0.055493 4 C 0.064611 5 C -0.009108 6 C -0.009103 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.2087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3942 Y= -0.0001 Z= 0.0064 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6377 YY= -35.6281 ZZ= -36.6996 XY= -0.0009 XZ= -2.5901 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9825 YY= 2.0270 ZZ= 0.9556 XY= -0.0009 XZ= -2.5901 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6413 YYY= -0.0009 ZZZ= 0.1712 XYY= -1.1158 XXY= 0.0004 XXZ= -1.8792 XZZ= -1.1869 YZZ= 0.0000 YYZ= -1.1643 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2444 YYYY= -313.5920 ZZZZ= -102.5879 XXXY= -0.0057 XXXZ= -16.8178 YYYX= -0.0033 YYYZ= -0.0029 ZZZX= -2.7290 ZZZY= 0.0000 XXYY= -122.2959 XXZZ= -82.8258 YYZZ= -71.9610 XXYZ= -0.0013 YYXZ= -4.1438 ZZXY= 0.0001 N-N= 2.239769274165D+02 E-N=-9.900781642569D+02 KE= 2.321594471648D+02 Exact polarizability: 76.082 -0.002 80.747 -6.788 -0.002 50.527 Approx polarizability: 130.596 -0.004 137.840 -12.375 -0.003 74.222 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -524.9705 -6.3960 -0.0010 -0.0009 -0.0009 10.4768 Low frequencies --- 19.8465 135.8339 203.7867 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -524.9702 135.7784 203.7735 Red. masses -- 8.2377 2.1665 3.9499 Frc consts -- 1.3376 0.0235 0.0966 IR Inten -- 5.7971 0.7227 0.9940 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.12 0.11 -0.09 -0.06 0.05 0.22 0.12 0.11 2 6 0.01 0.07 0.02 -0.02 0.02 0.04 0.10 0.05 0.06 3 6 0.01 -0.07 0.02 0.02 0.02 -0.04 -0.10 0.05 -0.06 4 6 0.36 -0.12 0.11 0.09 -0.06 -0.05 -0.22 0.12 -0.11 5 6 -0.38 0.10 -0.12 -0.09 0.05 0.16 0.06 -0.16 0.12 6 6 -0.38 -0.10 -0.12 0.09 0.05 -0.16 -0.06 -0.16 -0.12 7 1 -0.09 -0.01 -0.09 -0.03 0.09 0.08 0.20 0.04 0.13 8 1 -0.09 0.01 -0.09 0.03 0.09 -0.08 -0.20 0.04 -0.13 9 1 -0.18 -0.03 -0.14 -0.10 -0.13 0.02 0.00 0.07 0.01 10 1 0.24 0.10 0.06 -0.10 -0.06 0.13 0.31 0.13 0.15 11 1 0.24 -0.10 0.06 0.10 -0.06 -0.13 -0.31 0.13 -0.15 12 1 -0.18 0.03 -0.14 0.10 -0.13 -0.02 0.00 0.07 -0.01 13 1 0.09 -0.05 0.06 -0.06 0.29 0.35 0.04 -0.02 0.21 14 1 0.13 -0.04 0.02 -0.21 -0.20 0.29 -0.08 -0.29 0.18 15 1 0.09 0.05 0.06 0.06 0.29 -0.35 -0.04 -0.02 -0.21 16 1 0.13 0.04 0.02 0.21 -0.20 -0.29 0.08 -0.29 -0.18 4 5 6 A A A Frequencies -- 284.4916 377.1218 404.6990 Red. masses -- 2.7214 2.5727 2.8933 Frc consts -- 0.1298 0.2156 0.2792 IR Inten -- 0.3296 0.1092 2.3307 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.16 0.02 0.22 -0.03 -0.04 -0.04 -0.02 2 6 -0.16 0.00 -0.09 -0.10 0.00 0.05 0.02 -0.06 0.05 3 6 -0.16 0.00 -0.09 -0.10 0.00 0.05 -0.02 -0.06 -0.05 4 6 0.05 0.04 0.16 0.02 -0.22 -0.03 0.04 -0.04 0.02 5 6 0.10 0.00 -0.07 0.08 0.00 0.01 0.25 0.10 0.07 6 6 0.10 0.00 -0.07 0.08 0.00 0.01 -0.25 0.10 -0.07 7 1 -0.37 0.03 -0.22 -0.15 -0.12 -0.06 0.14 -0.02 0.16 8 1 -0.37 -0.03 -0.22 -0.15 0.12 -0.06 -0.14 -0.02 -0.16 9 1 0.14 -0.14 0.15 0.00 0.47 0.06 -0.29 -0.09 -0.13 10 1 0.03 -0.03 0.28 0.06 0.20 -0.33 0.12 -0.02 0.07 11 1 0.03 0.03 0.28 0.06 -0.20 -0.33 -0.12 -0.02 -0.07 12 1 0.14 0.14 0.15 0.00 -0.47 0.06 0.29 -0.09 0.13 13 1 -0.01 0.00 -0.14 0.04 0.01 -0.01 0.31 0.04 0.07 14 1 0.27 -0.01 -0.05 0.11 0.01 0.01 0.35 0.08 0.09 15 1 -0.01 0.00 -0.14 0.04 -0.01 -0.01 -0.31 0.04 -0.07 16 1 0.27 0.01 -0.05 0.11 -0.01 0.01 -0.35 0.08 -0.09 7 8 9 A A A Frequencies -- 490.5133 591.2534 624.0559 Red. masses -- 2.5093 2.0017 1.0935 Frc consts -- 0.3557 0.4123 0.2509 IR Inten -- 0.6220 0.0137 1.6087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.09 -0.03 0.07 0.06 0.00 0.00 0.02 2 6 0.14 0.00 0.14 -0.10 -0.11 0.11 -0.02 0.00 0.01 3 6 -0.14 0.00 -0.14 0.10 -0.11 -0.11 -0.02 0.00 0.01 4 6 0.08 0.02 0.09 0.03 0.07 -0.06 0.00 0.00 0.02 5 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 6 6 0.09 -0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 7 1 0.40 0.04 0.34 -0.21 -0.02 0.10 -0.04 -0.01 0.00 8 1 -0.40 0.04 -0.34 0.21 -0.02 -0.10 -0.04 0.01 0.00 9 1 -0.31 0.09 -0.14 -0.08 0.48 0.21 -0.02 -0.02 0.00 10 1 0.06 0.03 -0.09 0.12 0.04 -0.33 0.02 0.01 0.06 11 1 -0.06 0.03 0.09 -0.12 0.04 0.33 0.02 -0.01 0.06 12 1 0.31 0.09 0.14 0.08 0.48 -0.21 -0.02 0.02 0.00 13 1 -0.08 -0.06 -0.07 0.02 0.01 0.02 0.44 0.06 0.24 14 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 -0.47 -0.06 -0.07 15 1 0.08 -0.06 0.07 -0.02 0.01 -0.02 0.44 -0.06 0.24 16 1 0.03 0.00 0.06 0.03 0.00 0.00 -0.47 0.06 -0.07 10 11 12 A A A Frequencies -- 696.8358 782.4948 815.1983 Red. masses -- 1.2073 1.5039 1.1179 Frc consts -- 0.3454 0.5425 0.4377 IR Inten -- 24.2206 0.5103 0.1682 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.01 -0.04 0.02 0.00 0.01 0.02 2 6 0.07 0.00 0.04 0.12 0.03 0.06 0.02 -0.03 -0.01 3 6 0.07 0.00 0.04 -0.12 0.03 -0.06 0.02 0.03 -0.01 4 6 0.00 0.04 0.01 -0.01 -0.04 -0.02 0.00 -0.01 0.02 5 6 -0.02 0.00 -0.02 0.04 0.01 0.01 -0.02 -0.04 -0.02 6 6 -0.02 0.00 -0.02 -0.04 0.01 -0.01 -0.02 0.04 -0.02 7 1 -0.37 -0.05 -0.29 -0.12 -0.02 -0.14 0.03 -0.02 -0.01 8 1 -0.37 0.05 -0.29 0.12 -0.02 0.14 0.03 0.02 -0.01 9 1 0.19 0.11 0.14 0.30 0.13 0.19 0.31 0.15 0.19 10 1 -0.32 -0.09 -0.28 -0.42 -0.10 -0.31 0.27 0.04 0.06 11 1 -0.32 0.09 -0.28 0.42 -0.10 0.31 0.27 -0.04 0.06 12 1 0.19 -0.11 0.14 -0.30 0.13 -0.19 0.31 -0.15 0.19 13 1 0.02 -0.01 0.00 0.10 0.01 0.05 -0.34 0.14 -0.09 14 1 -0.02 0.00 -0.01 0.02 -0.01 0.03 -0.33 -0.05 -0.06 15 1 0.02 0.01 0.00 -0.10 0.01 -0.05 -0.34 -0.14 -0.09 16 1 -0.02 0.00 -0.01 -0.02 -0.01 -0.03 -0.33 0.05 -0.06 13 14 15 A A A Frequencies -- 855.2839 910.3011 951.6079 Red. masses -- 1.0297 1.1533 1.3760 Frc consts -- 0.4438 0.5631 0.7342 IR Inten -- 0.2462 13.8148 17.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 0.09 -0.03 2 6 0.00 -0.01 0.00 0.02 0.00 0.01 0.06 0.06 0.03 3 6 0.00 0.01 0.00 -0.02 0.00 -0.01 0.06 -0.06 0.03 4 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 -0.09 -0.03 5 6 -0.01 -0.01 0.03 -0.07 0.01 -0.02 0.02 -0.01 0.01 6 6 -0.01 0.01 0.03 0.07 0.01 0.02 0.02 0.01 0.01 7 1 0.00 -0.01 0.00 -0.03 -0.03 -0.05 -0.23 -0.10 -0.27 8 1 0.00 0.01 0.00 0.03 -0.03 0.05 -0.23 0.10 -0.27 9 1 0.07 0.03 0.04 0.26 0.05 0.12 -0.04 -0.28 -0.18 10 1 0.08 0.01 0.03 0.27 0.04 0.16 -0.08 0.13 0.42 11 1 0.08 -0.01 0.03 -0.27 0.04 -0.16 -0.08 -0.13 0.42 12 1 0.07 -0.03 0.04 -0.26 0.05 -0.12 -0.04 0.28 -0.18 13 1 0.12 -0.43 -0.18 0.34 -0.11 0.14 -0.14 0.04 -0.05 14 1 -0.08 0.43 -0.25 0.36 -0.12 0.11 -0.09 0.04 -0.03 15 1 0.12 0.43 -0.18 -0.34 -0.11 -0.14 -0.14 -0.04 -0.05 16 1 -0.08 -0.43 -0.25 -0.36 -0.12 -0.11 -0.09 -0.04 -0.03 16 17 18 A A A Frequencies -- 971.5140 984.5756 992.4677 Red. masses -- 1.2874 1.3172 1.1331 Frc consts -- 0.7159 0.7523 0.6576 IR Inten -- 0.1558 2.8293 2.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.05 0.06 0.00 0.04 -0.04 -0.01 -0.02 2 6 0.00 -0.05 0.06 -0.04 -0.01 -0.05 0.00 0.00 -0.01 3 6 0.00 0.05 0.06 0.04 -0.01 0.05 0.00 0.00 0.01 4 6 -0.01 0.07 -0.05 -0.06 0.00 -0.04 0.04 -0.01 0.02 5 6 0.00 0.00 0.01 -0.05 0.02 -0.04 0.05 0.00 -0.04 6 6 0.00 0.00 0.01 0.05 0.02 0.04 -0.05 0.00 0.04 7 1 -0.30 -0.07 -0.16 0.25 0.04 0.19 0.12 -0.01 0.06 8 1 -0.30 0.07 -0.16 -0.25 0.04 -0.19 -0.12 -0.01 -0.06 9 1 -0.20 0.07 -0.07 -0.22 -0.02 -0.07 0.19 0.05 0.08 10 1 0.55 -0.03 0.01 -0.32 -0.04 -0.19 0.14 0.01 0.05 11 1 0.55 0.03 0.01 0.32 -0.04 0.19 -0.14 0.01 -0.05 12 1 -0.20 -0.07 -0.07 0.22 -0.02 0.07 -0.19 0.05 -0.08 13 1 0.05 -0.01 0.03 0.39 -0.07 0.17 0.29 0.06 0.16 14 1 0.10 -0.04 0.05 0.06 -0.07 0.03 -0.53 0.00 -0.11 15 1 0.05 0.01 0.03 -0.39 -0.07 -0.17 -0.29 0.05 -0.16 16 1 0.10 0.04 0.05 -0.06 -0.07 -0.03 0.53 0.00 0.11 19 20 21 A A A Frequencies -- 1010.9704 1016.8304 1110.3118 Red. masses -- 1.1860 1.1253 1.6493 Frc consts -- 0.7142 0.6855 1.1980 IR Inten -- 27.8904 5.3511 1.4921 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.03 -0.02 -0.02 0.00 -0.07 0.03 0.05 2 6 -0.01 -0.01 -0.01 -0.04 0.01 -0.04 0.08 0.10 -0.07 3 6 -0.01 0.01 -0.01 0.04 0.01 0.04 0.08 -0.10 -0.07 4 6 0.06 0.02 0.03 0.02 -0.02 0.00 -0.07 -0.03 0.05 5 6 0.05 0.00 0.02 0.02 0.00 0.03 -0.01 -0.01 0.00 6 6 0.05 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.01 0.00 7 1 -0.08 0.07 -0.01 0.39 0.08 0.31 -0.16 0.55 0.04 8 1 -0.08 -0.07 -0.01 -0.39 0.08 -0.31 -0.16 -0.55 0.04 9 1 -0.45 0.02 -0.13 0.34 0.11 0.18 -0.18 0.25 0.10 10 1 -0.09 -0.06 -0.19 -0.01 -0.03 -0.08 0.15 0.05 0.01 11 1 -0.09 0.06 -0.19 0.01 -0.03 0.08 0.15 -0.05 0.01 12 1 -0.45 -0.02 -0.13 -0.34 0.11 -0.18 -0.18 -0.25 0.10 13 1 -0.28 0.09 -0.11 -0.22 0.02 -0.10 0.08 -0.04 0.03 14 1 -0.30 0.13 -0.09 0.13 0.02 0.03 0.05 -0.04 0.02 15 1 -0.28 -0.09 -0.11 0.22 0.02 0.10 0.08 0.04 0.03 16 1 -0.30 -0.13 -0.09 -0.13 0.02 -0.03 0.05 0.04 0.02 22 23 24 A A A Frequencies -- 1114.6113 1255.4680 1260.5157 Red. masses -- 1.5295 1.4108 1.7931 Frc consts -- 1.1195 1.3102 1.6786 IR Inten -- 0.4964 0.0409 0.1190 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 -0.05 2 6 0.02 0.08 -0.05 0.01 0.00 -0.02 -0.04 0.04 0.04 3 6 -0.02 0.08 0.05 -0.01 0.00 0.02 -0.04 -0.04 0.04 4 6 -0.03 -0.12 0.00 0.02 0.00 -0.02 0.00 0.02 -0.05 5 6 0.00 0.00 0.00 -0.04 0.00 0.13 0.02 0.16 0.00 6 6 0.00 0.00 0.00 0.04 0.00 -0.13 0.02 -0.16 0.00 7 1 -0.12 0.32 0.02 0.06 -0.09 -0.05 -0.09 0.26 0.15 8 1 0.12 0.32 -0.02 -0.06 -0.09 0.05 -0.09 -0.26 0.15 9 1 -0.22 0.21 0.03 -0.04 0.07 0.04 0.27 -0.08 0.01 10 1 0.38 -0.13 -0.31 0.01 0.00 0.01 0.07 -0.02 -0.02 11 1 -0.38 -0.13 0.31 -0.01 0.00 -0.01 0.07 0.02 -0.02 12 1 0.22 0.21 -0.03 0.04 0.07 -0.04 0.27 0.08 0.01 13 1 0.01 -0.01 0.00 0.14 -0.45 -0.08 -0.07 0.36 0.06 14 1 0.01 0.00 0.00 -0.09 0.45 -0.15 0.00 0.37 -0.10 15 1 -0.01 -0.01 0.00 -0.14 -0.45 0.08 -0.07 -0.36 0.06 16 1 -0.01 0.00 0.00 0.09 0.45 0.15 0.00 -0.37 -0.10 25 26 27 A A A Frequencies -- 1281.3658 1326.9305 1454.9626 Red. masses -- 1.4707 1.5034 1.2177 Frc consts -- 1.4227 1.5597 1.5187 IR Inten -- 0.2767 1.5198 0.8184 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.09 0.06 0.00 -0.06 -0.01 0.00 0.02 2 6 -0.05 -0.02 0.08 -0.05 0.01 0.06 -0.05 0.06 0.06 3 6 0.05 -0.02 -0.08 -0.05 -0.01 0.06 0.05 0.06 -0.06 4 6 -0.06 0.00 0.09 0.06 0.00 -0.06 0.01 0.00 -0.02 5 6 -0.01 0.00 0.03 0.01 -0.09 0.00 0.00 0.00 0.00 6 6 0.01 0.00 -0.03 0.01 0.09 0.00 0.00 0.00 0.00 7 1 -0.23 0.42 0.24 -0.21 0.41 0.22 0.11 -0.34 -0.09 8 1 0.23 0.42 -0.24 -0.21 -0.41 0.22 -0.11 -0.34 0.09 9 1 0.25 -0.27 -0.14 0.19 -0.23 -0.12 0.10 -0.36 -0.10 10 1 -0.05 -0.01 -0.04 -0.03 -0.02 -0.08 0.20 -0.05 -0.40 11 1 0.05 -0.01 0.04 -0.03 0.02 -0.08 -0.20 -0.05 0.40 12 1 -0.25 -0.27 0.14 0.19 0.23 -0.12 -0.10 -0.36 0.10 13 1 0.08 -0.12 0.00 -0.05 -0.20 -0.09 0.01 0.00 0.00 14 1 -0.02 0.09 -0.03 -0.08 -0.21 0.05 0.01 0.00 0.00 15 1 -0.08 -0.12 0.00 -0.05 0.20 -0.09 -0.01 0.00 0.00 16 1 0.02 0.09 0.03 -0.08 0.21 0.05 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.4531 1514.3094 1567.9547 Red. masses -- 1.1082 1.6329 1.4339 Frc consts -- 1.4544 2.2062 2.0771 IR Inten -- 1.1764 6.8589 2.5632 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 0.04 0.03 -0.05 -0.04 2 6 0.00 0.00 0.00 -0.02 0.16 0.01 -0.02 0.05 0.02 3 6 0.00 0.00 0.00 -0.02 -0.16 0.01 -0.02 -0.05 0.02 4 6 0.00 0.00 0.00 -0.03 0.01 0.04 0.03 0.05 -0.04 5 6 0.01 0.07 0.00 0.02 0.01 0.00 0.02 0.10 0.01 6 6 -0.01 0.07 0.00 0.02 -0.01 0.00 0.02 -0.10 0.01 7 1 0.00 -0.01 0.00 0.15 -0.22 -0.13 0.04 -0.06 -0.01 8 1 0.00 -0.01 0.00 0.15 0.22 -0.13 0.04 0.06 -0.01 9 1 -0.01 0.00 0.00 0.08 -0.30 -0.05 -0.03 0.32 0.09 10 1 0.00 0.00 0.00 0.27 -0.05 -0.41 -0.10 -0.02 0.26 11 1 0.00 0.00 0.00 0.27 0.05 -0.41 -0.10 0.02 0.25 12 1 0.01 0.00 0.00 0.08 0.30 -0.05 -0.03 -0.32 0.09 13 1 -0.02 -0.38 -0.31 -0.03 -0.11 -0.10 -0.03 -0.27 -0.27 14 1 -0.19 -0.40 0.24 -0.09 -0.11 0.06 -0.18 -0.27 0.20 15 1 0.02 -0.38 0.31 -0.03 0.11 -0.10 -0.03 0.27 -0.27 16 1 0.19 -0.40 -0.24 -0.09 0.11 0.06 -0.18 0.27 0.20 31 32 33 A A A Frequencies -- 1613.4623 1617.2804 3152.8236 Red. masses -- 2.4781 2.3653 1.0815 Frc consts -- 3.8009 3.6451 6.3343 IR Inten -- 1.3580 0.6243 4.0098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 0.06 -0.10 0.10 0.10 0.00 -0.01 0.00 2 6 0.06 -0.16 -0.04 0.11 -0.10 -0.11 0.03 0.03 -0.04 3 6 0.06 0.16 -0.04 -0.11 -0.10 0.11 -0.03 0.03 0.04 4 6 -0.06 -0.09 0.06 0.10 0.10 -0.10 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.15 0.05 -0.09 0.37 0.04 -0.34 -0.31 0.49 8 1 -0.10 -0.14 0.05 0.09 0.37 -0.04 0.34 -0.31 -0.49 9 1 0.06 -0.36 -0.07 0.06 -0.38 -0.03 -0.02 -0.03 0.06 10 1 0.07 0.07 -0.22 0.16 0.08 -0.33 -0.01 0.20 -0.02 11 1 0.07 -0.06 -0.21 -0.16 0.08 0.33 0.01 0.20 0.02 12 1 0.06 0.36 -0.07 -0.06 -0.38 0.03 0.02 -0.03 -0.06 13 1 0.04 -0.21 -0.23 -0.01 0.00 -0.01 -0.02 -0.02 0.03 14 1 -0.11 -0.22 0.21 -0.01 0.00 0.00 0.00 -0.01 -0.02 15 1 0.04 0.21 -0.23 0.01 0.00 0.01 0.02 -0.02 -0.03 16 1 -0.11 0.22 0.21 0.01 0.00 0.00 0.00 -0.01 0.02 34 35 36 A A A Frequencies -- 3162.2420 3163.1598 3170.4324 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2066 6.2758 6.2876 IR Inten -- 2.9778 23.2198 26.9123 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.01 -0.03 -0.02 0.02 -0.03 -0.03 2 6 -0.01 0.00 0.01 0.02 0.02 -0.02 -0.01 0.00 0.01 3 6 0.01 0.00 -0.01 0.02 -0.02 -0.02 0.01 0.00 -0.01 4 6 -0.01 -0.01 0.01 0.01 0.03 -0.02 -0.02 -0.03 0.03 5 6 0.02 0.04 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 6 6 -0.02 0.04 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 7 1 0.05 0.05 -0.07 -0.19 -0.18 0.28 0.08 0.07 -0.12 8 1 -0.05 0.05 0.08 -0.19 0.18 0.28 -0.09 0.08 0.12 9 1 -0.04 -0.05 0.13 -0.10 -0.12 0.29 -0.12 -0.15 0.35 10 1 -0.01 0.15 -0.02 -0.02 0.48 -0.06 -0.02 0.51 -0.06 11 1 0.01 0.15 0.02 -0.02 -0.48 -0.06 0.02 0.51 0.06 12 1 0.04 -0.05 -0.13 -0.10 0.12 0.29 0.12 -0.15 -0.35 13 1 -0.24 -0.27 0.41 0.04 0.04 -0.06 0.08 0.09 -0.13 14 1 0.05 -0.18 -0.33 -0.01 0.03 0.05 -0.02 0.07 0.12 15 1 0.24 -0.27 -0.41 0.03 -0.04 -0.06 -0.08 0.09 0.14 16 1 -0.05 -0.19 0.34 -0.01 -0.03 0.05 0.02 0.07 -0.12 37 38 39 A A A Frequencies -- 3174.4694 3177.5008 3239.1298 Red. masses -- 1.0666 1.0830 1.1144 Frc consts -- 6.3327 6.4426 6.8887 IR Inten -- 10.6654 7.5564 1.0801 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.02 0.02 2 6 -0.01 -0.01 0.01 0.03 0.02 -0.04 0.00 0.00 0.00 3 6 -0.01 0.01 0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.02 5 6 -0.02 -0.05 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 6 6 -0.02 0.05 0.00 0.00 0.01 0.00 0.02 0.01 -0.06 7 1 0.10 0.09 -0.14 -0.28 -0.26 0.40 0.01 0.01 -0.02 8 1 0.10 -0.09 -0.14 -0.28 0.26 0.40 -0.01 0.01 0.02 9 1 -0.01 -0.02 0.04 0.09 0.11 -0.26 0.06 0.07 -0.17 10 1 0.00 -0.01 0.00 0.01 -0.28 0.03 -0.01 0.16 -0.02 11 1 0.00 0.01 0.00 0.01 0.28 0.03 0.01 0.16 0.02 12 1 -0.01 0.02 0.04 0.09 -0.11 -0.26 -0.06 0.07 0.17 13 1 0.24 0.26 -0.40 0.06 0.07 -0.10 0.17 0.19 -0.27 14 1 -0.05 0.20 0.36 -0.01 0.05 0.10 0.06 -0.27 -0.46 15 1 0.24 -0.26 -0.40 0.06 -0.07 -0.10 -0.17 0.19 0.27 16 1 -0.05 -0.20 0.36 -0.01 -0.05 0.10 -0.06 -0.27 0.46 40 41 42 A A A Frequencies -- 3244.7006 3247.1792 3263.4791 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9126 6.9209 7.0077 IR Inten -- 8.1929 15.9401 22.2420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.04 0.01 0.05 -0.04 0.00 -0.01 0.01 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.05 0.04 -0.01 0.05 0.04 0.00 0.01 0.01 5 6 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.02 0.01 0.07 6 6 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.02 -0.01 0.07 7 1 0.04 0.04 -0.06 -0.03 -0.03 0.05 0.00 0.00 -0.01 8 1 0.04 -0.04 -0.06 0.03 -0.03 -0.05 0.00 0.00 -0.01 9 1 0.17 0.19 -0.48 -0.17 -0.18 0.47 0.02 0.02 -0.06 10 1 -0.03 0.42 -0.04 0.02 -0.39 0.04 0.00 0.05 0.00 11 1 -0.03 -0.43 -0.04 -0.02 -0.38 -0.03 0.00 -0.05 0.00 12 1 0.17 -0.19 -0.49 0.16 -0.18 -0.46 0.02 -0.02 -0.06 13 1 -0.02 -0.02 0.02 0.07 0.08 -0.12 0.19 0.22 -0.31 14 1 -0.01 0.04 0.06 0.02 -0.10 -0.17 0.06 -0.28 -0.48 15 1 -0.02 0.02 0.02 -0.07 0.08 0.12 0.19 -0.22 -0.31 16 1 -0.01 -0.04 0.07 -0.02 -0.10 0.17 0.06 0.28 -0.47 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.78372 521.96542 800.25274 X 0.99977 -0.00004 -0.02153 Y 0.00004 1.00000 0.00000 Z 0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20831 0.16594 0.10823 Rotational constants (GHZ): 4.34058 3.45759 2.25521 1 imaginary frequencies ignored. Zero-point vibrational energy 369074.9 (Joules/Mol) 88.21102 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.35 293.18 409.32 542.59 582.27 (Kelvin) 705.74 850.68 897.88 1002.59 1125.83 1172.89 1230.56 1309.72 1369.15 1397.79 1416.58 1427.94 1454.56 1462.99 1597.49 1603.68 1806.34 1813.60 1843.60 1909.15 2093.36 2147.30 2178.75 2255.93 2321.41 2326.90 4536.20 4549.76 4551.08 4561.54 4567.35 4571.71 4660.38 4668.39 4671.96 4695.41 Zero-point correction= 0.140573 (Hartree/Particle) Thermal correction to Energy= 0.146991 Thermal correction to Enthalpy= 0.147935 Thermal correction to Gibbs Free Energy= 0.111006 Sum of electronic and zero-point Energies= -234.403323 Sum of electronic and thermal Energies= -234.396906 Sum of electronic and thermal Enthalpies= -234.395962 Sum of electronic and thermal Free Energies= -234.432890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.238 24.803 77.722 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.461 18.842 11.939 Vibration 1 0.614 1.918 2.863 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.872432D-51 -51.059268 -117.568310 Total V=0 0.397909D+14 13.599784 31.314660 Vib (Bot) 0.200087D-63 -63.698780 -146.671862 Vib (Bot) 1 0.149924D+01 0.175870 0.404956 Vib (Bot) 2 0.977091D+00 -0.010065 -0.023175 Vib (Bot) 3 0.674197D+00 -0.171213 -0.394233 Vib (Bot) 4 0.480398D+00 -0.318399 -0.733140 Vib (Bot) 5 0.438897D+00 -0.357637 -0.823490 Vib (Bot) 6 0.337874D+00 -0.471245 -1.085082 Vib (Bot) 7 0.254817D+00 -0.593772 -1.367210 Vib (V=0) 0.912582D+01 0.960272 2.211108 Vib (V=0) 1 0.208041D+01 0.318150 0.732567 Vib (V=0) 2 0.159759D+01 0.203466 0.468497 Vib (V=0) 3 0.133937D+01 0.126901 0.292199 Vib (V=0) 4 0.119338D+01 0.076780 0.176794 Vib (V=0) 5 0.116530D+01 0.066440 0.152983 Vib (V=0) 6 0.110346D+01 0.042755 0.098447 Vib (V=0) 7 0.106119D+01 0.025792 0.059389 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149181D+06 5.173715 11.912918 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002223 -0.000010885 0.000009386 2 6 0.000013518 0.000000993 0.000000645 3 6 -0.000013119 -0.000004786 -0.000005639 4 6 -0.000000413 -0.000000292 -0.000008542 5 6 0.000002379 0.000005096 -0.000007605 6 6 -0.000004834 0.000000618 0.000002281 7 1 0.000000166 -0.000001921 0.000000099 8 1 0.000000424 0.000000133 -0.000000547 9 1 -0.000000989 0.000001474 -0.000002100 10 1 0.000001762 0.000003695 -0.000003261 11 1 -0.000000259 0.000000595 -0.000000410 12 1 0.000000015 -0.000001396 0.000004826 13 1 0.000000422 0.000000712 0.000003427 14 1 0.000000865 0.000005281 0.000004725 15 1 -0.000000802 -0.000001385 0.000001458 16 1 0.000003087 0.000002069 0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013518 RMS 0.000004478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013002 RMS 0.000002440 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04419 0.00268 0.00660 0.01147 0.01328 Eigenvalues --- 0.01462 0.01650 0.01680 0.01957 0.02106 Eigenvalues --- 0.02157 0.02482 0.02721 0.03040 0.03583 Eigenvalues --- 0.04847 0.06014 0.07166 0.07662 0.08449 Eigenvalues --- 0.09222 0.10218 0.10652 0.10753 0.12510 Eigenvalues --- 0.12824 0.14555 0.17789 0.29539 0.32844 Eigenvalues --- 0.35170 0.35371 0.35682 0.36030 0.36089 Eigenvalues --- 0.36127 0.36220 0.36702 0.37544 0.46525 Eigenvalues --- 0.48395 0.50584 Eigenvectors required to have negative eigenvalues: R8 A32 R16 D1 D2 1 0.43518 0.34080 0.31875 -0.27328 -0.22215 D5 D33 D13 D31 A17 1 0.21692 0.21182 0.18347 -0.17815 -0.16522 Angle between quadratic step and forces= 60.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61359 -0.00001 0.00000 -0.00001 -0.00001 2.61358 R2 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R3 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R4 2.65924 -0.00001 0.00000 -0.00004 -0.00004 2.65920 R5 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R6 2.61357 0.00000 0.00000 0.00002 0.00002 2.61359 R7 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R8 4.29411 0.00000 0.00000 -0.00007 -0.00007 4.29404 R9 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R10 2.04853 0.00000 0.00000 -0.00001 -0.00001 2.04852 R11 4.79955 0.00001 0.00000 0.00011 0.00011 4.79966 R12 2.61910 0.00000 0.00000 0.00001 0.00001 2.61911 R13 4.58225 0.00000 0.00000 0.00007 0.00007 4.58232 R14 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R15 2.04880 0.00000 0.00000 0.00002 0.00002 2.04882 R16 4.58232 0.00000 0.00000 0.00001 0.00001 4.58233 R17 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R18 2.04883 0.00000 0.00000 0.00000 0.00000 2.04882 A1 2.10590 0.00000 0.00000 0.00002 0.00002 2.10592 A2 2.09481 0.00000 0.00000 0.00004 0.00004 2.09485 A3 1.99818 0.00000 0.00000 -0.00002 -0.00002 1.99816 A4 2.12986 0.00000 0.00000 0.00001 0.00001 2.12987 A5 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A6 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A7 2.12988 0.00000 0.00000 -0.00001 -0.00001 2.12987 A8 2.05792 0.00000 0.00000 0.00000 0.00000 2.05793 A9 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A10 1.78494 0.00000 0.00000 0.00007 0.00007 1.78501 A11 2.09487 0.00000 0.00000 -0.00002 -0.00002 2.09485 A12 2.10593 0.00000 0.00000 -0.00001 -0.00001 2.10592 A13 1.64165 0.00000 0.00000 0.00011 0.00011 1.64176 A14 1.82348 0.00000 0.00000 -0.00004 -0.00004 1.82344 A15 1.99817 0.00000 0.00000 -0.00001 -0.00001 1.99816 A16 1.54666 0.00000 0.00000 -0.00007 -0.00007 1.54659 A17 1.90627 0.00000 0.00000 0.00005 0.00005 1.90632 A18 1.90449 0.00000 0.00000 -0.00004 -0.00004 1.90445 A19 1.58445 0.00000 0.00000 -0.00001 -0.00001 1.58443 A20 1.72628 0.00000 0.00000 0.00000 0.00000 1.72628 A21 2.09413 0.00000 0.00000 0.00003 0.00003 2.09416 A22 2.09532 0.00000 0.00000 -0.00001 -0.00001 2.09531 A23 1.30262 0.00000 0.00000 -0.00004 -0.00004 1.30258 A24 2.04126 0.00000 0.00000 0.00007 0.00007 2.04133 A25 2.00998 0.00000 0.00000 -0.00003 -0.00003 2.00995 A26 1.72628 0.00000 0.00000 0.00001 0.00001 1.72629 A27 2.09415 0.00000 0.00000 0.00001 0.00001 2.09416 A28 2.09534 0.00000 0.00000 -0.00003 -0.00003 2.09531 A29 1.30266 0.00000 0.00000 -0.00008 -0.00008 1.30258 A30 2.04122 0.00000 0.00000 0.00010 0.00010 2.04132 A31 2.00994 0.00000 0.00000 0.00001 0.00001 2.00995 A32 1.20271 0.00000 0.00000 0.00002 0.00002 1.20273 D1 0.57854 0.00000 0.00000 0.00000 0.00000 0.57854 D2 -2.80285 0.00000 0.00000 0.00001 0.00001 -2.80285 D3 -3.01613 0.00000 0.00000 0.00009 0.00009 -3.01604 D4 -0.11434 0.00000 0.00000 0.00010 0.00010 -0.11424 D5 -1.76481 0.00000 0.00000 0.00003 0.00003 -1.76478 D6 1.80633 0.00000 0.00000 -0.00007 -0.00007 1.80625 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D8 2.90358 0.00000 0.00000 -0.00005 -0.00005 2.90353 D9 -2.90353 0.00000 0.00000 0.00000 0.00000 -2.90353 D10 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D11 1.01048 0.00000 0.00000 0.00000 0.00000 1.01048 D12 3.01605 0.00000 0.00000 -0.00001 -0.00001 3.01604 D13 -0.57842 0.00000 0.00000 -0.00013 -0.00013 -0.57855 D14 1.43218 0.00000 0.00000 0.00001 0.00001 1.43219 D15 -1.89137 0.00000 0.00000 0.00005 0.00005 -1.89132 D16 0.11420 0.00000 0.00000 0.00005 0.00005 0.11425 D17 2.80291 0.00000 0.00000 -0.00007 -0.00007 2.80284 D18 -1.46967 0.00000 0.00000 0.00006 0.00006 -1.46961 D19 -0.86346 0.00000 0.00000 0.00009 0.00009 -0.86337 D20 -2.99726 0.00000 0.00000 0.00007 0.00007 -2.99719 D21 -3.05920 0.00000 0.00000 0.00009 0.00009 -3.05911 D22 1.09018 0.00000 0.00000 0.00008 0.00008 1.09026 D23 -0.43936 0.00000 0.00000 -0.00008 -0.00008 -0.43944 D24 -1.78919 0.00000 0.00000 0.00000 0.00000 -1.78919 D25 1.80115 0.00000 0.00000 0.00004 0.00004 1.80119 D26 0.00009 0.00000 0.00000 -0.00007 -0.00007 0.00001 D27 -1.34975 0.00000 0.00000 0.00001 0.00001 -1.34974 D28 2.24059 0.00000 0.00000 0.00005 0.00005 2.24064 D29 1.34987 0.00000 0.00000 -0.00011 -0.00011 1.34976 D30 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D31 -2.69281 0.00000 0.00000 0.00001 0.00001 -2.69280 D32 -2.24046 0.00000 0.00000 -0.00016 -0.00016 -2.24062 D33 2.69289 0.00000 0.00000 -0.00007 -0.00007 2.69282 D34 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D35 2.01456 0.00000 0.00000 0.00006 0.00006 2.01461 D36 -2.19539 0.00000 0.00000 0.00006 0.00006 -2.19533 D37 -0.26174 0.00000 0.00000 0.00002 0.00002 -0.26171 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-2.737260D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,9) 1.084 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0873 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4072 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0891 -DE/DX = 0.0 ! ! R6 R(3,4) 1.383 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0891 -DE/DX = 0.0 ! ! R8 R(4,5) 2.2723 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0873 -DE/DX = 0.0 ! ! R10 R(4,12) 1.084 -DE/DX = 0.0 ! ! R11 R(4,14) 2.5398 -DE/DX = 0.0 ! ! R12 R(5,6) 1.386 -DE/DX = 0.0 ! ! R13 R(5,12) 2.4248 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0863 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0842 -DE/DX = 0.0 ! ! R16 R(6,9) 2.4249 -DE/DX = 0.0 ! ! R17 R(6,15) 1.0863 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,9) 120.6592 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.024 -DE/DX = 0.0 ! ! A3 A(9,1,10) 114.4873 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.032 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.6683 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.9106 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.033 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.9103 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.6684 -DE/DX = 0.0 ! ! A10 A(3,4,5) 102.2693 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.0271 -DE/DX = 0.0 ! ! A12 A(3,4,12) 120.6611 -DE/DX = 0.0 ! ! A13 A(3,4,14) 94.0597 -DE/DX = 0.0 ! ! A14 A(5,4,11) 104.4778 -DE/DX = 0.0 ! ! A15 A(11,4,12) 114.4869 -DE/DX = 0.0 ! ! A16 A(11,4,14) 88.617 -DE/DX = 0.0 ! ! A17 A(12,4,14) 109.2213 -DE/DX = 0.0 ! ! A18 A(4,5,6) 109.1195 -DE/DX = 0.0 ! ! A19 A(4,5,13) 90.7821 -DE/DX = 0.0 ! ! A20 A(6,5,12) 98.9083 -DE/DX = 0.0 ! ! A21 A(6,5,13) 119.9848 -DE/DX = 0.0 ! ! A22 A(6,5,14) 120.053 -DE/DX = 0.0 ! ! A23 A(12,5,13) 74.6345 -DE/DX = 0.0 ! ! A24 A(12,5,14) 116.9557 -DE/DX = 0.0 ! ! A25 A(13,5,14) 115.1634 -DE/DX = 0.0 ! ! A26 A(5,6,9) 98.9083 -DE/DX = 0.0 ! ! A27 A(5,6,15) 119.986 -DE/DX = 0.0 ! ! A28 A(5,6,16) 120.0541 -DE/DX = 0.0 ! ! A29 A(9,6,15) 74.6368 -DE/DX = 0.0 ! ! A30 A(9,6,16) 116.9533 -DE/DX = 0.0 ! ! A31 A(15,6,16) 115.1612 -DE/DX = 0.0 ! ! A32 A(1,9,6) 68.9101 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 33.1481 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -160.5916 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -172.8114 -DE/DX = 0.0 ! ! D4 D(10,1,2,7) -6.5511 -DE/DX = 0.0 ! ! D5 D(2,1,9,6) -101.1162 -DE/DX = 0.0 ! ! D6 D(10,1,9,6) 103.4949 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0003 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 166.363 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -166.36 -DE/DX = 0.0 ! ! D10 D(7,2,3,8) 0.0034 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 57.8964 -DE/DX = 0.0 ! ! D12 D(2,3,4,11) 172.8071 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) -33.1409 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 82.058 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) -108.3676 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) 6.5431 -DE/DX = 0.0 ! ! D17 D(8,3,4,12) 160.5951 -DE/DX = 0.0 ! ! D18 D(8,3,4,14) -84.206 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -49.4727 -DE/DX = 0.0 ! ! D20 D(3,4,5,13) -171.7304 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -175.2795 -DE/DX = 0.0 ! ! D22 D(11,4,5,13) 62.4628 -DE/DX = 0.0 ! ! D23 D(4,5,6,9) -25.1733 -DE/DX = 0.0 ! ! D24 D(4,5,6,15) -102.5131 -DE/DX = 0.0 ! ! D25 D(4,5,6,16) 103.1982 -DE/DX = 0.0 ! ! D26 D(12,5,6,9) 0.005 -DE/DX = 0.0 ! ! D27 D(12,5,6,15) -77.3349 -DE/DX = 0.0 ! ! D28 D(12,5,6,16) 128.3765 -DE/DX = 0.0 ! ! D29 D(13,5,6,9) 77.342 -DE/DX = 0.0 ! ! D30 D(13,5,6,15) 0.0022 -DE/DX = 0.0 ! ! D31 D(13,5,6,16) -154.2865 -DE/DX = 0.0 ! ! D32 D(14,5,6,9) -128.369 -DE/DX = 0.0 ! ! D33 D(14,5,6,15) 154.2911 -DE/DX = 0.0 ! ! D34 D(14,5,6,16) 0.0025 -DE/DX = 0.0 ! ! D35 D(5,6,9,1) 115.4255 -DE/DX = 0.0 ! ! D36 D(15,6,9,1) -125.7864 -DE/DX = 0.0 ! ! 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