Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81190/Gau-4077.inp" -scrdir="/home/scan-user-1/run/81190/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4078. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 22-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5473353.cx1b/rwf --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 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=1,13=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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- Chair_ts_allyl_fragments_optimisation ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.02668 -0.55129 3.76942 H -3.14428 -1.60387 3.94734 H -2.04117 -0.19574 3.54114 C -4.11131 0.31325 3.83381 H -3.93348 1.35738 3.64659 C -5.41043 -0.08168 4.12421 H -6.21468 0.62647 4.1623 H -5.64732 -1.11076 4.31987 C -2.67298 -0.89271 5.87131 H -2.72323 0.12977 5.54663 H -1.70197 -1.34244 5.93947 C -3.82334 -1.60227 6.18941 H -3.71182 -2.62331 6.50866 C -5.10825 -1.08025 6.12223 H -5.96568 -1.67079 6.37879 H -5.28036 -0.06715 5.81011 Add virtual bond connecting atoms H16 and C6 Dist= 3.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0723 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R8 R(6,16) 1.691 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0723 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4454 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1318 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.4228 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 117.8525 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.295 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 117.8525 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 121.4228 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 121.1318 calculate D2E/DX2 analytically ! ! A9 A(4,6,16) 97.7071 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 117.4454 calculate D2E/DX2 analytically ! ! A11 A(7,6,16) 90.9516 calculate D2E/DX2 analytically ! ! A12 A(8,6,16) 80.9997 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 117.4454 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 121.1318 calculate D2E/DX2 analytically ! ! A15 A(11,9,12) 121.4228 calculate D2E/DX2 analytically ! ! A16 A(9,12,13) 117.8525 calculate D2E/DX2 analytically ! ! A17 A(9,12,14) 124.295 calculate D2E/DX2 analytically ! ! A18 A(13,12,14) 117.8525 calculate D2E/DX2 analytically ! ! A19 A(12,14,15) 121.4228 calculate D2E/DX2 analytically ! ! A20 A(12,14,16) 121.1318 calculate D2E/DX2 analytically ! ! A21 A(15,14,16) 117.4454 calculate D2E/DX2 analytically ! ! A22 A(6,16,14) 107.096 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.9901 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0011 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0128 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.9784 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 179.9791 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0002 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,16) 84.1062 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) -0.0121 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) -179.9909 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,16) -95.8849 calculate D2E/DX2 analytically ! ! D11 D(4,6,16,14) -98.4822 calculate D2E/DX2 analytically ! ! D12 D(7,6,16,14) 139.6188 calculate D2E/DX2 analytically ! ! D13 D(8,6,16,14) 21.968 calculate D2E/DX2 analytically ! ! D14 D(10,9,12,13) 179.9901 calculate D2E/DX2 analytically ! ! D15 D(10,9,12,14) -0.0011 calculate D2E/DX2 analytically ! ! D16 D(11,9,12,13) 0.0128 calculate D2E/DX2 analytically ! ! D17 D(11,9,12,14) -179.9784 calculate D2E/DX2 analytically ! ! D18 D(9,12,14,15) 179.9791 calculate D2E/DX2 analytically ! ! D19 D(9,12,14,16) 0.0002 calculate D2E/DX2 analytically ! ! D20 D(13,12,14,15) -0.0121 calculate D2E/DX2 analytically ! ! D21 D(13,12,14,16) -179.9909 calculate D2E/DX2 analytically ! ! D22 D(12,14,16,6) 87.4918 calculate D2E/DX2 analytically ! ! D23 D(15,14,16,6) -92.4878 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 70 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 -3.026678 -0.551292 3.769425 2 1 0 -3.144285 -1.603871 3.947343 3 1 0 -2.041175 -0.195738 3.541138 4 6 0 -4.111311 0.313246 3.833813 5 1 0 -3.933475 1.357376 3.646590 6 6 0 -5.410428 -0.081675 4.124212 7 1 0 -6.214683 0.626473 4.162296 8 1 0 -5.647322 -1.110757 4.319871 9 6 0 -2.672977 -0.892713 5.871314 10 1 0 -2.723230 0.129766 5.546628 11 1 0 -1.701973 -1.342445 5.939469 12 6 0 -3.823343 -1.602272 6.189407 13 1 0 -3.711820 -2.623313 6.508661 14 6 0 -5.108248 -1.080251 6.122231 15 1 0 -5.965685 -1.670786 6.378787 16 1 0 -5.280364 -0.067152 5.810114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073970 0.000000 3 H 1.072264 1.834310 0.000000 4 C 1.388524 2.150202 2.151787 0.000000 5 H 2.116691 3.079327 2.450323 1.075586 0.000000 6 C 2.455336 2.735648 3.421235 1.388524 2.116691 7 H 3.421236 3.801051 4.298842 2.151787 2.450323 8 H 2.735648 2.578204 3.801051 2.150202 3.079327 9 C 2.158614 2.104648 2.512900 2.770298 3.406047 10 H 1.927270 2.395934 2.143161 2.212276 2.565514 11 H 2.662679 2.473292 2.679922 3.602777 4.186398 12 C 2.756002 2.342642 3.488236 3.049746 3.903532 13 H 3.502300 2.814553 4.182148 3.992215 4.907796 14 C 3.185659 2.976821 4.105038 2.858771 3.667548 15 H 4.086539 3.725144 5.062588 3.721824 4.556812 16 H 3.078621 3.224013 3.956910 2.327478 2.919628 6 7 8 9 10 6 C 0.000000 7 H 1.072264 0.000000 8 H 1.073970 1.834310 0.000000 9 C 3.347206 4.215727 3.361734 0.000000 10 H 3.047787 3.788580 3.405018 1.073970 0.000000 11 H 4.317098 5.234456 4.271131 1.072264 1.834310 12 C 3.015971 3.846425 2.657753 1.388524 2.150202 13 H 3.876956 4.725554 3.290106 2.116691 3.079327 14 C 2.254006 2.824615 1.881498 2.455336 2.735648 15 H 2.813662 3.201910 2.157342 3.421235 3.801051 16 H 1.690974 2.017268 1.855962 2.735648 2.578204 11 12 13 14 15 11 H 0.000000 12 C 2.151787 0.000000 13 H 2.450323 1.075586 0.000000 14 C 3.421236 1.388524 2.116691 0.000000 15 H 4.298842 2.151787 2.450323 1.072264 0.000000 16 H 3.801051 2.150202 3.079327 1.073970 1.834310 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 -0.731601 -1.321757 0.452627 2 1 0 -0.061244 -1.086349 1.257993 3 1 0 -0.820994 -2.351996 0.169135 4 6 0 -1.452996 -0.327569 -0.194812 5 1 0 -2.108992 -0.622537 -0.994530 6 6 0 -1.382964 1.022445 0.122295 7 1 0 -1.961418 1.752270 -0.409210 8 1 0 -0.745212 1.375158 0.911140 9 6 0 1.223627 -1.009584 -0.407166 10 1 0 0.404581 -1.126855 -1.091871 11 1 0 1.796200 -1.883834 -0.167171 12 6 0 1.526429 0.228080 0.144646 13 1 0 2.357930 0.285292 0.824512 14 6 0 0.826123 1.396699 -0.123498 15 1 0 1.100250 2.329127 0.329473 16 1 0 -0.012806 1.399844 -0.794019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7145166 3.5954960 2.2523349 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7487406198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724455. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.508752185 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0009 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700548. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-02 9.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.25D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-05 8.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 5.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-09 4.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-12 2.93D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18168 -11.17760 -11.16844 -11.16625 -11.16612 Alpha occ. eigenvalues -- -11.16271 -1.10661 -1.03969 -0.97198 -0.87635 Alpha occ. eigenvalues -- -0.79266 -0.73740 -0.66943 -0.64720 -0.60853 Alpha occ. eigenvalues -- -0.60088 -0.55181 -0.53159 -0.52478 -0.51393 Alpha occ. eigenvalues -- -0.43221 -0.32680 -0.24949 Alpha virt. eigenvalues -- 0.10638 0.17275 0.27801 0.28013 0.30095 Alpha virt. eigenvalues -- 0.32217 0.32546 0.35180 0.36726 0.37082 Alpha virt. eigenvalues -- 0.38743 0.40424 0.41581 0.51360 0.54073 Alpha virt. eigenvalues -- 0.58017 0.61067 0.83535 0.89955 0.90874 Alpha virt. eigenvalues -- 0.94531 0.99765 1.01955 1.05038 1.05588 Alpha virt. eigenvalues -- 1.06087 1.07571 1.15610 1.17565 1.20468 Alpha virt. eigenvalues -- 1.20678 1.24936 1.29357 1.33315 1.33755 Alpha virt. eigenvalues -- 1.35861 1.36915 1.39403 1.40559 1.43455 Alpha virt. eigenvalues -- 1.46997 1.57788 1.65870 1.68644 1.69347 Alpha virt. eigenvalues -- 1.76179 1.88834 1.91722 2.15361 2.26336 Alpha virt. eigenvalues -- 2.28638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449568 0.400175 0.391254 0.389344 -0.039385 -0.096036 2 H 0.400175 0.426355 -0.017018 -0.048375 0.001679 0.001412 3 H 0.391254 -0.017018 0.450608 -0.047344 -0.001274 0.002466 4 C 0.389344 -0.048375 -0.047344 5.333464 0.406618 0.460663 5 H -0.039385 0.001679 -0.001274 0.406618 0.442356 -0.037412 6 C -0.096036 0.001412 0.002466 0.460663 -0.037412 5.484360 7 H 0.002128 0.000008 -0.000036 -0.045399 -0.001160 0.387921 8 H 0.002487 0.001246 -0.000006 -0.045462 0.001628 0.401866 9 C 0.063966 -0.026809 -0.009589 -0.042658 0.000006 -0.007792 10 H -0.038944 0.001484 -0.001609 -0.025413 0.000424 0.000491 11 H -0.003194 -0.000185 -0.000128 0.001131 -0.000005 0.000075 12 C -0.036864 -0.014223 0.001292 -0.006318 -0.000047 -0.016193 13 H 0.000039 0.000293 -0.000013 -0.000182 0.000000 -0.000088 14 C -0.012811 0.001133 0.000149 -0.037721 0.000014 -0.025386 15 H 0.000034 0.000018 0.000000 0.001043 -0.000004 -0.001998 16 H 0.000267 0.000153 -0.000023 -0.021270 -0.000096 -0.045347 7 8 9 10 11 12 1 C 0.002128 0.002487 0.063966 -0.038944 -0.003194 -0.036864 2 H 0.000008 0.001246 -0.026809 0.001484 -0.000185 -0.014223 3 H -0.000036 -0.000006 -0.009589 -0.001609 -0.000128 0.001292 4 C -0.045399 -0.045462 -0.042658 -0.025413 0.001131 -0.006318 5 H -0.001160 0.001628 0.000006 0.000424 -0.000005 -0.000047 6 C 0.387921 0.401866 -0.007792 0.000491 0.000075 -0.016193 7 H 0.444151 -0.017690 -0.000003 0.000014 0.000000 0.000601 8 H -0.017690 0.433142 -0.000080 0.000075 -0.000003 -0.005387 9 C -0.000003 -0.000080 5.429087 0.409476 0.393000 0.384966 10 H 0.000014 0.000075 0.409476 0.444266 -0.019351 -0.049730 11 H 0.000000 -0.000003 0.393000 -0.019351 0.455354 -0.047133 12 C 0.000601 -0.005387 0.384966 -0.049730 -0.047133 5.274914 13 H -0.000002 -0.000130 -0.039625 0.001707 -0.001585 0.406087 14 C -0.003331 -0.030251 -0.092606 0.001620 0.002329 0.468711 15 H 0.000075 0.000371 0.002168 0.000000 -0.000036 -0.044981 16 H -0.001114 -0.024219 0.002794 0.001364 -0.000021 -0.048492 13 14 15 16 1 C 0.000039 -0.012811 0.000034 0.000267 2 H 0.000293 0.001133 0.000018 0.000153 3 H -0.000013 0.000149 0.000000 -0.000023 4 C -0.000182 -0.037721 0.001043 -0.021270 5 H 0.000000 0.000014 -0.000004 -0.000096 6 C -0.000088 -0.025386 -0.001998 -0.045347 7 H -0.000002 -0.003331 0.000075 -0.001114 8 H -0.000130 -0.030251 0.000371 -0.024219 9 C -0.039625 -0.092606 0.002168 0.002794 10 H 0.001707 0.001620 0.000000 0.001364 11 H -0.001585 0.002329 -0.000036 -0.000021 12 C 0.406087 0.468711 -0.044981 -0.048492 13 H 0.446067 -0.037215 -0.001493 0.001720 14 C -0.037215 5.454706 0.388935 0.408973 15 H -0.001493 0.388935 0.459313 -0.020066 16 H 0.001720 0.408973 -0.020066 0.453222 Mulliken charges: 1 1 C -0.472029 2 H 0.272653 3 H 0.231270 4 C -0.272122 5 H 0.226659 6 C -0.509003 7 H 0.233837 8 H 0.282414 9 C -0.466302 10 H 0.274125 11 H 0.219753 12 C -0.267203 13 H 0.224420 14 C -0.487248 15 H 0.216622 16 H 0.292154 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031893 4 C -0.045463 6 C 0.007248 9 C 0.027576 12 C -0.042782 14 C 0.021528 APT charges: 1 1 C -0.834061 2 H 0.298687 3 H 0.535723 4 C -0.568982 5 H 0.541912 6 C -0.892408 7 H 0.589421 8 H 0.317223 9 C -0.831075 10 H 0.272573 11 H 0.572358 12 C -0.582580 13 H 0.566508 14 C -0.865681 15 H 0.572433 16 H 0.307951 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000348 4 C -0.027070 6 C 0.014235 9 C 0.013856 12 C -0.016072 14 C 0.014702 Electronic spatial extent (au): = 598.7637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1983 Y= -0.0916 Z= 0.1719 Tot= 0.2779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0249 YY= -35.3699 ZZ= -41.2357 XY= -1.8637 XZ= 5.6925 YZ= 1.2902 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4814 YY= 4.1736 ZZ= -1.6922 XY= -1.8637 XZ= 5.6925 YZ= 1.2902 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5742 YYY= -0.7216 ZZZ= 0.8792 XYY= -1.2552 XXY= -0.3506 XXZ= -0.4473 XZZ= -1.3404 YZZ= 0.0513 YYZ= 0.4391 XYZ= 0.7689 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -426.9289 YYYY= -305.8436 ZZZZ= -84.7378 XXXY= -9.1521 XXXZ= 28.9393 YYYX= -5.3674 YYYZ= 6.3851 ZZZX= 10.4757 ZZZY= 1.9869 XXYY= -119.0768 XXZZ= -87.2383 YYZZ= -72.2613 XXYZ= 1.6995 YYXZ= 9.7664 ZZXY= -0.8076 N-N= 2.287487406198D+02 E-N=-9.954000196417D+02 KE= 2.312933289330D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.694 -2.210 79.673 1.507 1.159 36.258 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 0.007623571 -0.025881130 0.024473697 2 1 -0.002324709 0.002225324 -0.034684521 3 1 -0.002252019 -0.001230468 -0.009242297 4 6 -0.038857962 -0.004166750 -0.030077317 5 1 -0.000096762 0.000693465 0.002856661 6 6 0.033618894 -0.001813125 -0.039288670 7 1 0.000288813 0.001146355 0.004358016 8 1 -0.006761373 0.001074555 -0.037701442 9 6 0.000681190 0.023236007 -0.028224919 10 1 0.009729488 0.001813797 0.047075569 11 1 -0.000209110 0.000127331 0.000853080 12 6 -0.035757730 0.012029938 0.019758572 13 1 -0.000842582 -0.001426978 -0.003483678 14 6 0.033190104 -0.006243507 0.035554950 15 1 -0.000911630 -0.001979195 -0.004347871 16 1 0.002881816 0.000394381 0.052120172 ------------------------------------------------------------------- Cartesian Forces: Max 0.052120172 RMS 0.020347246 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.119861999 RMS 0.036693731 Search for a saddle point. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.39308 -0.01683 -0.00661 0.01156 0.01697 Eigenvalues --- 0.02147 0.02244 0.02571 0.03107 0.03481 Eigenvalues --- 0.04342 0.06369 0.08703 0.09260 0.09733 Eigenvalues --- 0.11471 0.12350 0.12466 0.13506 0.14454 Eigenvalues --- 0.15911 0.16452 0.18588 0.21346 0.22549 Eigenvalues --- 0.31736 0.38476 0.38735 0.39236 0.39384 Eigenvalues --- 0.39708 0.40218 0.40287 0.40377 0.40443 Eigenvalues --- 0.40507 0.43896 0.47332 0.54447 0.55831 Eigenvalues --- 0.82642 2.96775 Eigenvectors required to have negative eigenvalues: A20 R3 D11 R11 D15 1 -0.37279 0.28818 0.27703 0.26261 0.22944 R13 R5 A17 D14 A21 1 -0.21358 -0.20365 -0.20154 0.19633 0.18776 RFO step: Lambda0=1.254677260D-02 Lambda=-7.21800646D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.08456200 RMS(Int)= 0.00381912 Iteration 2 RMS(Cart)= 0.01192249 RMS(Int)= 0.00049634 Iteration 3 RMS(Cart)= 0.00004530 RMS(Int)= 0.00049569 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02951 -0.00767 0.00000 -0.00394 -0.00394 2.02556 R2 2.02629 -0.00051 0.00000 0.00012 0.00012 2.02641 R3 2.62393 0.01878 0.00000 -0.03380 -0.03380 2.59013 R4 2.03256 0.00016 0.00000 0.00057 0.00057 2.03313 R5 2.62393 -0.03190 0.00000 0.00684 0.00684 2.63077 R6 2.02629 0.00070 0.00000 -0.00034 -0.00034 2.02594 R7 2.02951 -0.00641 0.00000 -0.00122 -0.00122 2.02829 R8 3.19548 0.11986 0.00000 0.19146 0.19146 3.38693 R9 2.02951 -0.01296 0.00000 -0.00526 -0.00526 2.02425 R10 2.02629 -0.00019 0.00000 0.00043 0.00043 2.02671 R11 2.62393 0.01680 0.00000 -0.02889 -0.02889 2.59504 R12 2.03256 0.00023 0.00000 0.00041 0.00041 2.03297 R13 2.62393 -0.03614 0.00000 0.01262 0.01262 2.63655 R14 2.02629 0.00078 0.00000 -0.00232 -0.00232 2.02397 R15 2.02951 -0.00553 0.00000 -0.03924 -0.03924 1.99027 A1 2.04981 -0.00164 0.00000 -0.00527 -0.00529 2.04452 A2 2.11415 0.00399 0.00000 0.00320 0.00318 2.11733 A3 2.11923 -0.00234 0.00000 0.00208 0.00206 2.12129 A4 2.05691 0.00969 0.00000 0.00706 0.00699 2.06390 A5 2.16936 -0.01808 0.00000 -0.00126 -0.00134 2.16802 A6 2.05691 0.00839 0.00000 -0.00580 -0.00587 2.05104 A7 2.11923 0.01767 0.00000 -0.00503 -0.00609 2.11314 A8 2.11415 -0.01695 0.00000 0.01744 0.01686 2.13101 A9 1.70531 0.09814 0.00000 -0.02341 -0.02382 1.68149 A10 2.04981 -0.00071 0.00000 -0.01239 -0.01163 2.03818 A11 1.58741 -0.07410 0.00000 -0.06526 -0.06572 1.52169 A12 1.41371 0.01736 0.00000 0.12983 0.12930 1.54301 A13 2.04981 -0.00371 0.00000 0.00116 0.00098 2.05079 A14 2.11415 0.00792 0.00000 -0.00530 -0.00548 2.10867 A15 2.11923 -0.00420 0.00000 0.00416 0.00398 2.12321 A16 2.05691 0.00541 0.00000 0.00673 0.00670 2.06361 A17 2.16936 -0.00961 0.00000 -0.00323 -0.00325 2.16610 A18 2.05691 0.00420 0.00000 -0.00350 -0.00353 2.05338 A19 2.11923 0.01358 0.00000 -0.02121 -0.02223 2.09700 A20 2.11415 -0.02735 0.00000 -0.02260 -0.02367 2.09048 A21 2.04981 0.01377 0.00000 0.04383 0.04271 2.09252 A22 1.86918 0.07033 0.00000 -0.15326 -0.15326 1.71592 D1 3.14142 0.03560 0.00000 0.02487 0.02483 -3.11694 D2 -0.00002 0.02323 0.00000 0.04793 0.04797 0.04795 D3 0.00022 -0.00209 0.00000 0.01287 0.01282 0.01304 D4 -3.14122 -0.01446 0.00000 0.03592 0.03597 -3.10525 D5 3.14123 0.03574 0.00000 -0.01115 -0.01098 3.13024 D6 0.00000 -0.01862 0.00000 -0.05725 -0.05739 -0.05739 D7 1.46793 0.05867 0.00000 0.08213 0.08220 1.55013 D8 -0.00021 0.02337 0.00000 0.01190 0.01200 0.01179 D9 -3.14143 -0.03099 0.00000 -0.03419 -0.03440 3.10735 D10 -1.67351 0.04629 0.00000 0.10518 0.10519 -1.56832 D11 -1.71884 0.04686 0.00000 -0.12804 -0.12754 -1.84638 D12 2.43681 0.03132 0.00000 -0.10942 -0.11120 2.32560 D13 0.38341 0.02055 0.00000 -0.09962 -0.09833 0.28509 D14 3.14142 0.04722 0.00000 0.02334 0.02331 -3.11845 D15 -0.00002 0.03264 0.00000 0.03771 0.03772 0.03771 D16 0.00022 0.00657 0.00000 -0.01273 -0.01275 -0.01253 D17 -3.14122 -0.00801 0.00000 0.00164 0.00166 -3.13955 D18 3.14123 0.04639 0.00000 0.04499 0.04446 -3.09750 D19 0.00000 0.04342 0.00000 -0.04232 -0.04176 -0.04175 D20 -0.00021 0.03180 0.00000 0.05936 0.05879 0.05858 D21 -3.14143 0.02884 0.00000 -0.02795 -0.02742 3.11433 D22 1.52702 0.09280 0.00000 0.07575 0.07677 1.60379 D23 -1.61422 0.08995 0.00000 -0.00819 -0.00921 -1.62343 Item Value Threshold Converged? Maximum Force 0.119862 0.000450 NO RMS Force 0.036694 0.000300 NO Maximum Displacement 0.236807 0.001800 NO RMS Displacement 0.090716 0.001200 NO Predicted change in Energy=-2.625026D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.015425 -0.513364 3.695284 2 1 0 -3.090901 -1.574512 3.826436 3 1 0 -2.044805 -0.115822 3.472239 4 6 0 -4.116354 0.296905 3.795632 5 1 0 -3.988352 1.352567 3.632149 6 6 0 -5.392439 -0.153175 4.122889 7 1 0 -6.217125 0.527760 4.197578 8 1 0 -5.609579 -1.193795 4.271153 9 6 0 -2.680310 -0.924386 5.925694 10 1 0 -2.689580 0.116271 5.671940 11 1 0 -1.726426 -1.410854 5.986437 12 6 0 -3.848380 -1.591678 6.201583 13 1 0 -3.788927 -2.631018 6.472851 14 6 0 -5.115300 -1.010928 6.136580 15 1 0 -5.982265 -1.579917 6.404432 16 1 0 -5.210828 0.010540 5.898421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071883 0.000000 3 H 1.072330 1.829631 0.000000 4 C 1.370639 2.134176 2.136876 0.000000 5 H 2.105296 3.067728 2.441129 1.075887 0.000000 6 C 2.441879 2.721242 3.410482 1.392143 2.116493 7 H 3.403986 3.785574 4.283523 2.151300 2.442835 8 H 2.743036 2.585819 3.808924 2.162875 3.085557 9 C 2.292590 2.235650 2.660278 2.844457 3.486522 10 H 2.099950 2.534895 2.303972 2.364074 2.715877 11 H 2.777839 2.560113 2.845991 3.664399 4.277321 12 C 2.852737 2.493068 3.588920 3.070367 3.910263 13 H 3.577380 2.933762 4.286239 3.980885 4.896765 14 C 3.258370 3.122913 4.162675 2.861531 3.623298 15 H 4.156821 3.873768 5.122979 3.716170 4.501189 16 H 3.154058 3.361488 3.990743 2.387802 2.903699 6 7 8 9 10 6 C 0.000000 7 H 1.072082 0.000000 8 H 1.073322 1.827096 0.000000 9 C 3.346716 4.195733 3.375011 0.000000 10 H 3.126917 3.845341 3.493548 1.071188 0.000000 11 H 4.300490 5.208130 4.250669 1.072490 1.832671 12 C 2.962157 3.757527 2.643235 1.373238 2.130829 13 H 3.772701 4.588126 3.198102 2.107370 3.065554 14 C 2.206240 2.709485 1.938445 2.445637 2.714883 15 H 2.754800 3.060665 2.199742 3.400267 3.775629 16 H 1.792289 2.042797 2.063353 2.697842 2.533607 11 12 13 14 15 11 H 0.000000 12 C 2.140485 0.000000 13 H 2.445263 1.075802 0.000000 14 C 3.415692 1.395200 2.120622 0.000000 15 H 4.279657 2.143536 2.433151 1.071037 0.000000 16 H 3.764195 2.124918 3.054440 1.053205 1.838672 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 -0.952459 -1.272860 0.413733 2 1 0 -0.314826 -1.166024 1.268685 3 1 0 -1.156701 -2.270381 0.077388 4 6 0 -1.493088 -0.180183 -0.212707 5 1 0 -2.144958 -0.345355 -1.052538 6 6 0 -1.233139 1.138468 0.150126 7 1 0 -1.676315 1.956567 -0.382482 8 1 0 -0.618772 1.387174 0.994353 9 6 0 1.190865 -1.106675 -0.382830 10 1 0 0.444735 -1.157777 -1.149721 11 1 0 1.672910 -2.021750 -0.099092 12 6 0 1.539420 0.096184 0.180571 13 1 0 2.309162 0.102188 0.932111 14 6 0 0.945714 1.315278 -0.147918 15 1 0 1.294945 2.222261 0.302125 16 1 0 0.205946 1.351828 -0.896683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6837514 3.5141304 2.2230127 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5540418143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998701 -0.004857 0.011002 0.049523 Ang= -5.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724411. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.535083697 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0011 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 0.003503224 -0.015756421 0.017627863 2 1 -0.001568825 0.002167058 -0.022854535 3 1 -0.001177704 -0.000575552 -0.005161643 4 6 -0.020815614 -0.004394922 -0.023976665 5 1 0.000325797 0.000534607 0.002784379 6 6 0.016775978 -0.013109804 -0.017438143 7 1 0.000158384 0.000553028 0.001994738 8 1 -0.005520984 0.000938872 -0.034639749 9 6 -0.002631548 0.014303498 -0.018600072 10 1 0.006828662 -0.000750158 0.030156163 11 1 -0.000119803 0.000081096 0.000367534 12 6 -0.016855828 0.007895761 0.014795469 13 1 -0.000259657 -0.000926397 -0.002587269 14 6 0.027127137 -0.007863856 0.018884155 15 1 -0.003140009 0.001501480 -0.004879865 16 1 -0.002629208 0.015401711 0.043527640 ------------------------------------------------------------------- Cartesian Forces: Max 0.043527640 RMS 0.014122958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084451017 RMS 0.022980620 Search for a saddle point. Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.39666 -0.00976 -0.00728 0.01089 0.01676 Eigenvalues --- 0.02145 0.02209 0.02553 0.03106 0.03480 Eigenvalues --- 0.04378 0.06271 0.08454 0.08988 0.09717 Eigenvalues --- 0.11464 0.12342 0.12465 0.13509 0.14484 Eigenvalues --- 0.15887 0.16456 0.18540 0.21341 0.22539 Eigenvalues --- 0.31667 0.38464 0.38743 0.39236 0.39384 Eigenvalues --- 0.39690 0.40218 0.40288 0.40376 0.40450 Eigenvalues --- 0.40505 0.43874 0.47326 0.54466 0.55876 Eigenvalues --- 0.82636 2.96552 Eigenvectors required to have negative eigenvalues: A20 R3 D11 R11 D15 1 0.36895 -0.28836 -0.28798 -0.26342 -0.22588 R13 R5 A17 D14 A21 1 0.21493 0.20493 0.20082 -0.19422 -0.18896 RFO step: Lambda0=3.830900199D-03 Lambda=-6.07284352D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.12826025 RMS(Int)= 0.00766959 Iteration 2 RMS(Cart)= 0.02252029 RMS(Int)= 0.00097990 Iteration 3 RMS(Cart)= 0.00018762 RMS(Int)= 0.00097499 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00097499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02556 -0.00483 0.00000 -0.00186 -0.00186 2.02370 R2 2.02641 -0.00021 0.00000 0.00022 0.00022 2.02663 R3 2.59013 0.00974 0.00000 -0.02357 -0.02357 2.56656 R4 2.03313 0.00014 0.00000 0.00003 0.00003 2.03316 R5 2.63077 -0.01649 0.00000 0.00735 0.00735 2.63812 R6 2.02594 0.00037 0.00000 -0.00039 -0.00039 2.02555 R7 2.02829 -0.00458 0.00000 -0.00545 -0.00545 2.02284 R8 3.38693 0.08445 0.00000 0.15769 0.15769 3.54462 R9 2.02425 -0.00793 0.00000 -0.00012 -0.00012 2.02413 R10 2.02671 -0.00012 0.00000 -0.00070 -0.00070 2.02602 R11 2.59504 0.00770 0.00000 -0.01914 -0.01914 2.57591 R12 2.03297 0.00023 0.00000 -0.00118 -0.00118 2.03179 R13 2.63655 -0.01929 0.00000 0.00206 0.00206 2.63861 R14 2.02397 0.00052 0.00000 -0.00003 -0.00003 2.02393 R15 1.99027 -0.00420 0.00000 -0.01132 -0.01132 1.97895 A1 2.04452 -0.00128 0.00000 -0.00030 -0.00055 2.04397 A2 2.11733 0.00262 0.00000 -0.00374 -0.00399 2.11334 A3 2.12129 -0.00156 0.00000 0.00363 0.00338 2.12467 A4 2.06390 0.00588 0.00000 0.01021 0.01016 2.07406 A5 2.16802 -0.01055 0.00000 -0.01376 -0.01380 2.15422 A6 2.05104 0.00479 0.00000 0.00322 0.00318 2.05423 A7 2.11314 0.01124 0.00000 -0.00376 -0.00555 2.10759 A8 2.13101 -0.01319 0.00000 0.01305 0.01303 2.14404 A9 1.68149 0.05537 0.00000 -0.06493 -0.06507 1.61641 A10 2.03818 0.00050 0.00000 -0.01219 -0.01281 2.02538 A11 1.52169 -0.04595 0.00000 -0.03920 -0.03961 1.48208 A12 1.54301 0.02093 0.00000 0.17057 0.17039 1.71340 A13 2.05079 -0.00291 0.00000 0.00542 0.00484 2.05563 A14 2.10867 0.00522 0.00000 -0.02072 -0.02130 2.08737 A15 2.12321 -0.00308 0.00000 0.01340 0.01283 2.13603 A16 2.06361 0.00319 0.00000 0.01931 0.01928 2.08289 A17 2.16610 -0.00559 0.00000 -0.04766 -0.04769 2.11841 A18 2.05338 0.00250 0.00000 0.02852 0.02850 2.08188 A19 2.09700 0.00894 0.00000 0.06528 0.06263 2.15963 A20 2.09048 -0.01549 0.00000 -0.00286 -0.00542 2.08506 A21 2.09252 0.00640 0.00000 -0.05246 -0.05495 2.03756 A22 1.71592 0.03192 0.00000 -0.12486 -0.12486 1.59106 D1 -3.11694 0.02251 0.00000 0.07017 0.07014 -3.04680 D2 0.04795 0.01627 0.00000 0.08733 0.08735 0.13530 D3 0.01304 -0.00147 0.00000 0.02742 0.02740 0.04045 D4 -3.10525 -0.00771 0.00000 0.04459 0.04461 -3.06064 D5 3.13024 0.02159 0.00000 0.02404 0.02419 -3.12875 D6 -0.05739 -0.01730 0.00000 -0.05372 -0.05379 -0.11118 D7 1.55013 0.04077 0.00000 0.10966 0.10962 1.65975 D8 0.01179 0.01537 0.00000 0.04100 0.04113 0.05292 D9 3.10735 -0.02352 0.00000 -0.03676 -0.03686 3.07049 D10 -1.56832 0.03456 0.00000 0.12663 0.12656 -1.44176 D11 -1.84638 0.02270 0.00000 -0.18054 -0.17875 -2.02513 D12 2.32560 0.01548 0.00000 -0.17222 -0.17339 2.15221 D13 0.28509 0.01385 0.00000 -0.15039 -0.15101 0.13408 D14 -3.11845 0.02957 0.00000 0.05960 0.05956 -3.05889 D15 0.03771 0.02184 0.00000 0.04557 0.04556 0.08327 D16 -0.01253 0.00360 0.00000 -0.00479 -0.00478 -0.01731 D17 -3.13955 -0.00414 0.00000 -0.01882 -0.01878 3.12485 D18 -3.09750 0.02771 0.00000 -0.03083 -0.03222 -3.12972 D19 -0.04175 0.02603 0.00000 0.10025 0.10166 0.05991 D20 0.05858 0.02001 0.00000 -0.04472 -0.04614 0.01244 D21 3.11433 0.01833 0.00000 0.08636 0.08774 -3.08112 D22 1.60379 0.05693 0.00000 -0.01119 -0.00807 1.59571 D23 -1.62343 0.05538 0.00000 0.12539 0.12228 -1.50115 Item Value Threshold Converged? Maximum Force 0.084451 0.000450 NO RMS Force 0.022981 0.000300 NO Maximum Displacement 0.426170 0.001800 NO RMS Displacement 0.135734 0.001200 NO Predicted change in Energy=-2.681818D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002605 -0.463191 3.620540 2 1 0 -3.031499 -1.532963 3.660195 3 1 0 -2.055466 -0.007428 3.407589 4 6 0 -4.132496 0.274942 3.772614 5 1 0 -4.077768 1.341076 3.638710 6 6 0 -5.363465 -0.270351 4.141773 7 1 0 -6.231486 0.351074 4.238127 8 1 0 -5.527065 -1.324076 4.235243 9 6 0 -2.691176 -0.971464 5.983167 10 1 0 -2.670260 0.093175 5.867337 11 1 0 -1.753204 -1.490322 6.004190 12 6 0 -3.878943 -1.600882 6.209248 13 1 0 -3.886445 -2.658774 6.401110 14 6 0 -5.086834 -0.900555 6.196269 15 1 0 -6.039547 -1.354397 6.379160 16 1 0 -5.088739 0.118731 5.956028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070897 0.000000 3 H 1.072446 1.828581 0.000000 4 C 1.358168 2.119753 2.127681 0.000000 5 H 2.100401 3.058634 2.441635 1.075903 0.000000 6 C 2.425392 2.695213 3.398677 1.396033 2.121977 7 H 3.386755 3.758127 4.272875 2.151339 2.444976 8 H 2.737130 2.569467 3.804020 2.171568 3.091820 9 C 2.436665 2.413980 2.822604 2.918472 3.573088 10 H 2.338396 2.765194 2.537410 2.561062 2.916353 11 H 2.880589 2.670238 3.005441 3.709060 4.360724 12 C 2.960358 2.687089 3.703168 3.085481 3.911818 13 H 3.651482 3.083990 4.398100 3.946672 4.864798 14 C 3.342106 3.325058 4.214689 2.857737 3.547427 15 H 4.198481 4.058695 5.149510 3.617412 4.315579 16 H 3.185136 3.497310 3.963735 2.388744 2.808229 6 7 8 9 10 6 C 0.000000 7 H 1.071874 0.000000 8 H 1.070438 1.817236 0.000000 9 C 3.320154 4.162700 3.349902 0.000000 10 H 3.219172 3.924686 3.582410 1.071126 0.000000 11 H 4.241569 5.154098 4.171192 1.072122 1.834989 12 C 2.872033 3.637295 2.586431 1.363110 2.108944 13 H 3.604269 4.385988 3.027215 2.109587 3.055690 14 C 2.166710 2.590583 2.053970 2.406163 2.633538 15 H 2.576459 2.743992 2.204526 3.393381 3.702637 16 H 1.875734 2.076304 2.287995 2.633927 2.420239 11 12 13 14 15 11 H 0.000000 12 C 2.138466 0.000000 13 H 2.464456 1.075175 0.000000 14 C 3.390842 1.396291 2.138744 0.000000 15 H 4.304859 2.181246 2.517484 1.071019 0.000000 16 H 3.703669 2.117734 3.059108 1.047218 1.803658 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 -1.183418 -1.195951 0.346413 2 1 0 -0.643278 -1.222593 1.270728 3 1 0 -1.493430 -2.136242 -0.065758 4 6 0 -1.511808 -0.015797 -0.240118 5 1 0 -2.130105 -0.028237 -1.120528 6 6 0 -1.050457 1.222027 0.211383 7 1 0 -1.346472 2.128854 -0.277446 8 1 0 -0.484075 1.337046 1.112394 9 6 0 1.154563 -1.198153 -0.340008 10 1 0 0.549470 -1.174701 -1.223537 11 1 0 1.511335 -2.151664 -0.003887 12 6 0 1.535003 -0.028062 0.246698 13 1 0 2.204689 -0.053622 1.087452 14 6 0 1.072608 1.203664 -0.220925 15 1 0 1.354876 2.145318 0.204158 16 1 0 0.378039 1.229477 -1.004233 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6934132 3.4215835 2.2084795 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6688208072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998641 -0.005108 0.013341 0.050120 Ang= -5.97 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724371. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.560036308 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0013 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 0.000997521 -0.007727337 0.013706706 2 1 -0.000253696 0.002057512 -0.011559543 3 1 -0.000582835 -0.000249133 -0.003154177 4 6 -0.005911203 -0.005259460 -0.020118392 5 1 0.000713228 0.000509475 0.003652037 6 6 0.001751983 -0.020123065 0.007432820 7 1 -0.000874541 0.000314010 -0.002575724 8 1 -0.003959209 0.000358040 -0.032829775 9 6 -0.005330882 0.005591893 -0.010848676 10 1 0.005828693 -0.002822501 0.014712560 11 1 -0.000077668 -0.000066236 -0.000538441 12 6 0.002398933 0.007275456 0.017310307 13 1 -0.000965288 -0.000536093 -0.002565712 14 6 0.002029085 -0.001777410 -0.019291997 15 1 0.001611268 -0.002335792 0.003972522 16 1 0.002624612 0.024790639 0.042695484 ------------------------------------------------------------------- Cartesian Forces: Max 0.042695484 RMS 0.011266227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051393347 RMS 0.011682089 Search for a saddle point. Step number 3 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.39764 -0.01514 0.00794 0.01556 0.01782 Eigenvalues --- 0.02148 0.02182 0.02756 0.03101 0.03901 Eigenvalues --- 0.04697 0.06178 0.08161 0.08898 0.09699 Eigenvalues --- 0.11456 0.12339 0.12464 0.13523 0.14490 Eigenvalues --- 0.15863 0.16455 0.18520 0.21318 0.22562 Eigenvalues --- 0.31598 0.38458 0.38751 0.39238 0.39382 Eigenvalues --- 0.39680 0.40218 0.40291 0.40378 0.40451 Eigenvalues --- 0.40505 0.43867 0.47325 0.54470 0.55980 Eigenvalues --- 0.82706 2.96018 Eigenvectors required to have negative eigenvalues: A20 D11 R3 R11 D15 1 0.37199 -0.29913 -0.28815 -0.26352 -0.22313 R13 R5 A17 D14 A21 1 0.21518 0.20528 0.19946 -0.19134 -0.18587 RFO step: Lambda0=5.418371407D-04 Lambda=-5.95843709D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.369 Iteration 1 RMS(Cart)= 0.07236783 RMS(Int)= 0.00323407 Iteration 2 RMS(Cart)= 0.00707469 RMS(Int)= 0.00060768 Iteration 3 RMS(Cart)= 0.00001883 RMS(Int)= 0.00060758 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02370 -0.00248 0.00000 -0.00092 -0.00092 2.02278 R2 2.02663 0.00001 0.00000 0.00057 0.00057 2.02720 R3 2.56656 0.00346 0.00000 -0.00501 -0.00501 2.56156 R4 2.03316 0.00009 0.00000 0.00056 0.00056 2.03372 R5 2.63812 -0.00399 0.00000 0.00843 0.00843 2.64655 R6 2.02555 0.00066 0.00000 -0.00076 -0.00076 2.02479 R7 2.02284 -0.00261 0.00000 -0.00300 -0.00300 2.01983 R8 3.54462 0.05139 0.00000 0.16936 0.16936 3.71399 R9 2.02413 -0.00428 0.00000 0.00138 0.00138 2.02551 R10 2.02602 -0.00005 0.00000 0.00040 0.00040 2.02642 R11 2.57591 0.00106 0.00000 -0.00993 -0.00993 2.56598 R12 2.03179 0.00008 0.00000 0.00067 0.00067 2.03245 R13 2.63861 -0.00296 0.00000 0.01448 0.01448 2.65309 R14 2.02393 0.00023 0.00000 -0.00227 -0.00227 2.02166 R15 1.97895 -0.00455 0.00000 -0.03328 -0.03328 1.94567 A1 2.04397 -0.00117 0.00000 0.00093 0.00034 2.04431 A2 2.11334 0.00177 0.00000 -0.00287 -0.00345 2.10988 A3 2.12467 -0.00116 0.00000 -0.00096 -0.00154 2.12313 A4 2.07406 0.00262 0.00000 0.00354 0.00345 2.07752 A5 2.15422 -0.00448 0.00000 -0.00363 -0.00372 2.15050 A6 2.05423 0.00188 0.00000 -0.00074 -0.00082 2.05340 A7 2.10759 0.00637 0.00000 0.00103 -0.00059 2.10700 A8 2.14404 -0.01067 0.00000 -0.01239 -0.01415 2.12989 A9 1.61641 0.01358 0.00000 -0.03256 -0.03248 1.58393 A10 2.02538 0.00164 0.00000 0.00023 -0.00144 2.02393 A11 1.48208 -0.01743 0.00000 -0.02421 -0.02423 1.45785 A12 1.71340 0.02612 0.00000 0.15178 0.15204 1.86544 A13 2.05563 -0.00304 0.00000 -0.00657 -0.00692 2.04871 A14 2.08737 0.00501 0.00000 0.00720 0.00685 2.09422 A15 2.13603 -0.00299 0.00000 -0.00482 -0.00517 2.13086 A16 2.08289 -0.00106 0.00000 0.00162 0.00145 2.08435 A17 2.11841 0.00359 0.00000 0.00773 0.00756 2.12598 A18 2.08188 -0.00253 0.00000 -0.00937 -0.00954 2.07234 A19 2.15963 0.00034 0.00000 -0.01917 -0.02061 2.13901 A20 2.08506 -0.00605 0.00000 -0.02681 -0.02830 2.05676 A21 2.03756 0.00592 0.00000 0.05003 0.04850 2.08607 A22 1.59106 -0.00215 0.00000 -0.17436 -0.17436 1.41670 D1 -3.04680 0.01011 0.00000 0.03307 0.03302 -3.01378 D2 0.13530 0.00957 0.00000 0.05793 0.05792 0.19322 D3 0.04045 -0.00248 0.00000 -0.03215 -0.03214 0.00831 D4 -3.06064 -0.00302 0.00000 -0.00728 -0.00724 -3.06787 D5 -3.12875 0.01013 0.00000 0.02010 0.01997 -3.10878 D6 -0.11118 -0.01626 0.00000 -0.09111 -0.09082 -0.20200 D7 1.65975 0.02235 0.00000 0.06759 0.06748 1.72723 D8 0.05292 0.00958 0.00000 0.04461 0.04445 0.09737 D9 3.07049 -0.01682 0.00000 -0.06660 -0.06634 3.00416 D10 -1.44176 0.02179 0.00000 0.09210 0.09196 -1.34980 D11 -2.02513 0.01095 0.00000 -0.05537 -0.05557 -2.08070 D12 2.15221 0.00559 0.00000 -0.05888 -0.05886 2.09335 D13 0.13408 0.00674 0.00000 -0.05177 -0.05160 0.08248 D14 -3.05889 0.01332 0.00000 0.02175 0.02168 -3.03722 D15 0.08327 0.01279 0.00000 0.05614 0.05617 0.13944 D16 -0.01731 0.00085 0.00000 -0.02907 -0.02910 -0.04641 D17 3.12485 0.00033 0.00000 0.00532 0.00540 3.13025 D18 -3.12972 0.01275 0.00000 0.02449 0.02388 -3.10584 D19 0.05991 0.00725 0.00000 -0.08096 -0.08025 -0.02034 D20 0.01244 0.01223 0.00000 0.05885 0.05814 0.07058 D21 -3.08112 0.00673 0.00000 -0.04660 -0.04599 -3.12710 D22 1.59571 0.02559 0.00000 0.05996 0.06125 1.65696 D23 -1.50115 0.02059 0.00000 -0.03652 -0.03781 -1.53897 Item Value Threshold Converged? Maximum Force 0.051393 0.000450 NO RMS Force 0.011682 0.000300 NO Maximum Displacement 0.206262 0.001800 NO RMS Displacement 0.075259 0.001200 NO Predicted change in Energy=-2.259446D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002145 -0.485764 3.610936 2 1 0 -3.031893 -1.555327 3.580470 3 1 0 -2.064936 -0.015789 3.383888 4 6 0 -4.134225 0.236916 3.794127 5 1 0 -4.090695 1.308240 3.701512 6 6 0 -5.355205 -0.333432 4.175297 7 1 0 -6.233153 0.271813 4.279868 8 1 0 -5.513534 -1.390474 4.169491 9 6 0 -2.690554 -0.944929 5.998414 10 1 0 -2.631372 0.125068 5.976486 11 1 0 -1.767052 -1.489780 6.011921 12 6 0 -3.890580 -1.554803 6.176639 13 1 0 -3.928010 -2.623249 6.294045 14 6 0 -5.095202 -0.833729 6.171201 15 1 0 -6.044241 -1.296987 6.342152 16 1 0 -5.044201 0.186822 6.044852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070411 0.000000 3 H 1.072748 1.828614 0.000000 4 C 1.355518 2.114928 2.124644 0.000000 5 H 2.100379 3.055442 2.440826 1.076200 0.000000 6 C 2.424582 2.691584 3.398984 1.400493 2.125687 7 H 3.385380 3.751754 4.273116 2.154683 2.449245 8 H 2.727189 2.555907 3.794701 2.166054 3.086508 9 C 2.451117 2.517052 2.844370 2.887875 3.508977 10 H 2.471116 2.953818 2.657490 2.652125 2.950429 11 H 2.880665 2.741546 3.027861 3.674724 4.308854 12 C 2.918046 2.734490 3.674370 2.990984 3.789897 13 H 3.553188 3.050733 4.328846 3.804295 4.712144 14 C 3.325195 3.389666 4.197696 2.778531 3.420004 15 H 4.167970 4.094858 5.121295 3.534608 4.192437 16 H 3.247509 3.627347 3.999725 2.428236 2.767309 6 7 8 9 10 6 C 0.000000 7 H 1.071470 0.000000 8 H 1.068849 1.814726 0.000000 9 C 3.286039 4.121149 3.393035 0.000000 10 H 3.297540 3.984077 3.724105 1.071856 0.000000 11 H 4.193467 5.103849 4.176187 1.072334 1.831949 12 C 2.764461 3.524473 2.586432 1.357856 2.108941 13 H 3.430633 4.213309 2.923585 2.106052 3.055382 14 C 2.074013 2.468662 2.119389 2.413411 2.650974 15 H 2.469508 2.598044 2.238491 3.389590 3.715324 16 H 1.965357 2.129789 2.495018 2.612024 2.414587 11 12 13 14 15 11 H 0.000000 12 C 2.130899 0.000000 13 H 2.456437 1.075529 0.000000 14 C 3.395932 1.403956 2.140049 0.000000 15 H 4.294249 2.175344 2.497943 1.069817 0.000000 16 H 3.681275 2.093196 3.033889 1.029606 1.813879 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 -1.220357 -1.171878 0.332383 2 1 0 -0.775293 -1.217842 1.304795 3 1 0 -1.558097 -2.095940 -0.095202 4 6 0 -1.466265 0.019938 -0.264721 5 1 0 -2.020908 0.037556 -1.186820 6 6 0 -0.968651 1.236879 0.217789 7 1 0 -1.212708 2.159646 -0.269023 8 1 0 -0.517211 1.322078 1.182870 9 6 0 1.139180 -1.223970 -0.329313 10 1 0 0.649458 -1.213435 -1.282695 11 1 0 1.465421 -2.173593 0.047094 12 6 0 1.474803 -0.054859 0.274270 13 1 0 2.050778 -0.075343 1.182342 14 6 0 1.055524 1.185998 -0.231271 15 1 0 1.339277 2.115477 0.216012 16 1 0 0.493882 1.188750 -1.094196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6460179 3.5513285 2.2750237 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8782965465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.000133 0.010165 0.011278 Ang= 1.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.582262404 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0013 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 -0.006359595 0.000719773 0.007034364 2 1 0.000827070 0.001496356 -0.005922798 3 1 -0.000324979 -0.000338363 -0.001673951 4 6 0.005805756 -0.003482504 -0.022560072 5 1 0.001183538 0.000236397 0.003795617 6 6 -0.002626507 -0.027567725 0.026598195 7 1 -0.001670015 0.000417088 -0.005852434 8 1 -0.004587278 0.000355588 -0.031841680 9 6 -0.009329784 -0.000357806 -0.003046295 10 1 0.003971177 -0.003155624 0.007917360 11 1 0.000045601 -0.000064429 -0.001295087 12 6 0.011147906 0.002483824 0.019882916 13 1 -0.000114505 -0.000344755 -0.002303512 14 6 0.002095779 -0.009863144 -0.040747898 15 1 0.000240616 0.001128326 0.007450000 16 1 -0.000304780 0.038336998 0.042565275 ------------------------------------------------------------------- Cartesian Forces: Max 0.042565275 RMS 0.013743957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037621714 RMS 0.009757812 Search for a saddle point. Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.40752 -0.00584 0.00846 0.01505 0.01775 Eigenvalues --- 0.02144 0.02166 0.02940 0.03145 0.03954 Eigenvalues --- 0.04847 0.06103 0.08079 0.08887 0.09742 Eigenvalues --- 0.11485 0.12346 0.12472 0.13525 0.14725 Eigenvalues --- 0.15917 0.16487 0.18488 0.21371 0.22515 Eigenvalues --- 0.31477 0.38490 0.38812 0.39248 0.39402 Eigenvalues --- 0.39663 0.40219 0.40314 0.40378 0.40493 Eigenvalues --- 0.40647 0.43949 0.47299 0.54504 0.55989 Eigenvalues --- 0.82682 2.93424 Eigenvectors required to have negative eigenvalues: A20 D11 R3 R11 R13 1 0.35152 -0.32323 -0.28471 -0.26221 0.21758 R5 A17 D15 D12 A19 1 0.20616 0.19700 -0.19481 -0.19337 -0.19009 RFO step: Lambda0=1.486481596D-03 Lambda=-5.28164465D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.10217177 RMS(Int)= 0.00538530 Iteration 2 RMS(Cart)= 0.00873905 RMS(Int)= 0.00113966 Iteration 3 RMS(Cart)= 0.00003862 RMS(Int)= 0.00113944 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00113944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02278 -0.00135 0.00000 -0.00021 -0.00021 2.02257 R2 2.02720 -0.00008 0.00000 0.00041 0.00041 2.02761 R3 2.56156 -0.00582 0.00000 0.01247 0.01247 2.57403 R4 2.03372 -0.00004 0.00000 0.00068 0.00068 2.03440 R5 2.64655 0.00569 0.00000 0.00355 0.00355 2.65010 R6 2.02479 0.00103 0.00000 0.00131 0.00131 2.02609 R7 2.01983 0.00050 0.00000 0.00002 0.00002 2.01985 R8 3.71399 0.03762 0.00000 0.17084 0.17084 3.88483 R9 2.02551 -0.00309 0.00000 0.00282 0.00282 2.02834 R10 2.02642 0.00006 0.00000 -0.00037 -0.00037 2.02605 R11 2.56598 -0.00677 0.00000 0.01032 0.01032 2.57629 R12 2.03245 0.00010 0.00000 -0.00039 -0.00039 2.03206 R13 2.65309 0.00573 0.00000 -0.00130 -0.00130 2.65179 R14 2.02166 0.00049 0.00000 -0.00089 -0.00089 2.02077 R15 1.94567 0.00819 0.00000 0.00386 0.00386 1.94953 A1 2.04431 -0.00144 0.00000 -0.00147 -0.00289 2.04141 A2 2.10988 0.00184 0.00000 -0.00204 -0.00343 2.10645 A3 2.12313 -0.00101 0.00000 -0.00638 -0.00777 2.11536 A4 2.07752 -0.00031 0.00000 -0.00346 -0.00363 2.07388 A5 2.15050 0.00058 0.00000 0.00312 0.00295 2.15345 A6 2.05340 -0.00028 0.00000 -0.00158 -0.00176 2.05165 A7 2.10700 0.00000 0.00000 -0.01064 -0.01308 2.09392 A8 2.12989 -0.00686 0.00000 -0.02203 -0.02500 2.10489 A9 1.58393 0.01088 0.00000 -0.02250 -0.02224 1.56170 A10 2.02393 0.00152 0.00000 0.00271 -0.00214 2.02179 A11 1.45785 -0.01156 0.00000 0.02184 0.02118 1.47903 A12 1.86544 0.02390 0.00000 0.13480 0.13523 2.00066 A13 2.04871 -0.00240 0.00000 -0.00368 -0.00516 2.04355 A14 2.09422 0.00370 0.00000 -0.00894 -0.01037 2.08385 A15 2.13086 -0.00201 0.00000 -0.00014 -0.00157 2.12929 A16 2.08435 -0.00301 0.00000 0.01152 0.01129 2.09563 A17 2.12598 0.00628 0.00000 -0.02655 -0.02679 2.09919 A18 2.07234 -0.00327 0.00000 0.01384 0.01360 2.08595 A19 2.13901 -0.00497 0.00000 0.00513 0.00286 2.14187 A20 2.05676 0.00865 0.00000 -0.04397 -0.04631 2.01045 A21 2.08607 -0.00431 0.00000 0.03279 0.03036 2.11642 A22 1.41670 -0.01620 0.00000 -0.18896 -0.18896 1.22774 D1 -3.01378 0.00488 0.00000 0.04760 0.04749 -2.96629 D2 0.19322 0.00504 0.00000 0.08321 0.08307 0.27629 D3 0.00831 -0.00150 0.00000 -0.05296 -0.05282 -0.04451 D4 -3.06787 -0.00134 0.00000 -0.01735 -0.01724 -3.08512 D5 -3.10878 0.01019 0.00000 0.03803 0.03749 -3.07129 D6 -0.20200 -0.01727 0.00000 -0.11651 -0.11575 -0.31774 D7 1.72723 0.01716 0.00000 0.02538 0.02513 1.75236 D8 0.09737 0.01035 0.00000 0.07325 0.07272 0.17009 D9 3.00416 -0.01710 0.00000 -0.08129 -0.08052 2.92364 D10 -1.34980 0.01732 0.00000 0.06059 0.06036 -1.28944 D11 -2.08070 -0.00087 0.00000 -0.00214 -0.00282 -2.08352 D12 2.09335 -0.00012 0.00000 0.00692 0.00896 2.10231 D13 0.08248 0.00114 0.00000 -0.00444 -0.00580 0.07668 D14 -3.03722 0.00704 0.00000 0.04698 0.04684 -2.99037 D15 0.13944 0.00732 0.00000 0.08688 0.08671 0.22615 D16 -0.04641 0.00111 0.00000 -0.05503 -0.05487 -0.10127 D17 3.13025 0.00139 0.00000 -0.01514 -0.01500 3.11525 D18 -3.10584 0.01252 0.00000 0.03388 0.03341 -3.07243 D19 -0.02034 -0.00078 0.00000 -0.09087 -0.09043 -0.11077 D20 0.07058 0.01279 0.00000 0.07354 0.07310 0.14368 D21 -3.12710 -0.00051 0.00000 -0.05120 -0.05074 3.10534 D22 1.65696 0.02604 0.00000 0.05951 0.06005 1.71701 D23 -1.53897 0.01312 0.00000 -0.06214 -0.06268 -1.60165 Item Value Threshold Converged? Maximum Force 0.037622 0.000450 NO RMS Force 0.009758 0.000300 NO Maximum Displacement 0.371277 0.001800 NO RMS Displacement 0.102722 0.001200 NO Predicted change in Energy=-2.137022D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003921 -0.570760 3.649066 2 1 0 -3.065816 -1.633941 3.542504 3 1 0 -2.066861 -0.110675 3.401075 4 6 0 -4.127225 0.175224 3.841567 5 1 0 -4.054654 1.247668 3.781786 6 6 0 -5.358878 -0.370868 4.230749 7 1 0 -6.224310 0.257763 4.304104 8 1 0 -5.550671 -1.416267 4.117541 9 6 0 -2.700565 -0.858793 5.977267 10 1 0 -2.669881 0.204839 6.118059 11 1 0 -1.762472 -1.377873 5.972527 12 6 0 -3.889116 -1.515697 6.097479 13 1 0 -3.912970 -2.590753 6.097574 14 6 0 -5.094160 -0.797444 6.131186 15 1 0 -6.042547 -1.266568 6.286040 16 1 0 -4.992952 0.228741 6.162775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070299 0.000000 3 H 1.072967 1.827088 0.000000 4 C 1.362117 2.118752 2.126234 0.000000 5 H 2.104361 3.055933 2.437490 1.076558 0.000000 6 C 2.433954 2.706874 3.404913 1.402372 2.126553 7 H 3.389163 3.759609 4.270314 2.149074 2.441339 8 H 2.724020 2.559796 3.788775 2.152952 3.073654 9 C 2.365482 2.581149 2.756451 2.768712 3.330296 10 H 2.609418 3.189256 2.800925 2.703173 2.909168 11 H 2.755194 2.769347 2.882846 3.541914 4.116662 12 C 2.769693 2.686950 3.544755 2.829319 3.609158 13 H 3.301808 2.856841 4.102439 3.575766 4.485134 14 C 3.252907 3.393403 4.133968 2.668970 3.283708 15 H 4.083017 4.064835 5.046304 3.423839 4.067480 16 H 3.303661 3.748233 4.037845 2.477973 2.754582 6 7 8 9 10 6 C 0.000000 7 H 1.072162 0.000000 8 H 1.068858 1.814103 0.000000 9 C 3.217922 4.057456 3.448545 0.000000 10 H 3.335279 3.990890 3.863807 1.073349 0.000000 11 H 4.120920 5.036560 4.218163 1.072140 1.830177 12 C 2.637331 3.437221 2.586659 1.363315 2.108839 13 H 3.240922 4.083243 2.825246 2.117566 3.059580 14 C 1.965631 2.393518 2.155484 2.399324 2.623333 15 H 2.343908 2.506929 2.228619 3.380898 3.683495 16 H 2.055762 2.229741 2.683297 2.544048 2.323624 11 12 13 14 15 11 H 0.000000 12 C 2.134765 0.000000 13 H 2.472116 1.075321 0.000000 14 C 3.385590 1.403266 2.147627 0.000000 15 H 4.292985 2.175980 2.514773 1.069343 0.000000 16 H 3.612949 2.065377 3.019960 1.031647 1.831063 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 -1.167635 -1.168779 0.342873 2 1 0 -0.837822 -1.191391 1.360838 3 1 0 -1.504483 -2.095534 -0.080112 4 6 0 -1.386194 0.016911 -0.290950 5 1 0 -1.870316 0.009949 -1.252487 6 6 0 -0.909711 1.246412 0.186480 7 1 0 -1.168212 2.154687 -0.321205 8 1 0 -0.603669 1.352907 1.205035 9 6 0 1.093055 -1.214093 -0.351916 10 1 0 0.791693 -1.156493 -1.380479 11 1 0 1.375391 -2.178911 0.020772 12 6 0 1.373206 -0.066454 0.328573 13 1 0 1.807999 -0.114972 1.310875 14 6 0 1.014765 1.179632 -0.208032 15 1 0 1.269594 2.106019 0.261398 16 1 0 0.634913 1.151968 -1.166803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5928348 3.8563096 2.4222682 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8636278889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.000157 0.012933 0.001393 Ang= 1.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724737. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.599556656 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0011 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 -0.016827980 0.013860609 0.001157881 2 1 0.001917566 0.000374578 -0.000938811 3 1 0.000072938 -0.000385129 -0.000587908 4 6 0.016139157 -0.000740677 -0.032555085 5 1 0.001605920 -0.000171986 0.003683513 6 6 -0.002026909 -0.027332758 0.031780292 7 1 -0.001860989 0.000241383 -0.005774819 8 1 -0.005111471 0.000860305 -0.027707153 9 6 -0.016661426 -0.014023787 0.005834231 10 1 0.003500228 -0.002509537 0.000088259 11 1 0.000367485 -0.000113707 -0.002134440 12 6 0.024322606 -0.000587172 0.030178073 13 1 0.000386982 0.000227341 -0.002334006 14 6 -0.001460509 -0.005055727 -0.054354464 15 1 0.000177100 0.001896988 0.012404616 16 1 -0.004540696 0.033459274 0.041259822 ------------------------------------------------------------------- Cartesian Forces: Max 0.054354464 RMS 0.016094418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042789604 RMS 0.014282636 Search for a saddle point. Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.40957 0.00464 0.00834 0.01548 0.01778 Eigenvalues --- 0.02159 0.02183 0.03108 0.03227 0.04206 Eigenvalues --- 0.04958 0.06712 0.08777 0.09348 0.10665 Eigenvalues --- 0.11875 0.12410 0.12786 0.13513 0.15218 Eigenvalues --- 0.16030 0.16713 0.18907 0.21404 0.23856 Eigenvalues --- 0.31235 0.38521 0.38834 0.39247 0.39401 Eigenvalues --- 0.39645 0.40220 0.40319 0.40378 0.40494 Eigenvalues --- 0.40826 0.44653 0.47555 0.54765 0.56177 Eigenvalues --- 0.82753 2.90762 Eigenvectors required to have negative eigenvalues: D11 A20 R3 R11 D22 1 -0.32502 0.29589 -0.26476 -0.24445 0.22433 A22 R13 R5 A12 A19 1 -0.21832 0.20952 0.20134 0.19020 -0.18951 RFO step: Lambda0=1.691055749D-02 Lambda=-1.65705200D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.952 Iteration 1 RMS(Cart)= 0.16964981 RMS(Int)= 0.01745177 Iteration 2 RMS(Cart)= 0.01940460 RMS(Int)= 0.00412926 Iteration 3 RMS(Cart)= 0.00051976 RMS(Int)= 0.00410906 Iteration 4 RMS(Cart)= 0.00000195 RMS(Int)= 0.00410906 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00410906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02257 -0.00039 0.00000 0.00496 0.00496 2.02754 R2 2.02761 0.00003 0.00000 -0.00152 -0.00152 2.02609 R3 2.57403 -0.01977 0.00000 0.06017 0.06017 2.63420 R4 2.03440 -0.00027 0.00000 -0.00252 -0.00252 2.03188 R5 2.65010 0.01571 0.00000 -0.03311 -0.03311 2.61699 R6 2.02609 0.00125 0.00000 0.00539 0.00539 2.03148 R7 2.01985 0.00301 0.00000 0.00765 0.00765 2.02750 R8 3.88483 0.03404 0.00000 0.15189 0.15189 4.03672 R9 2.02834 -0.00238 0.00000 0.00568 0.00568 2.03401 R10 2.02605 0.00039 0.00000 -0.00166 -0.00166 2.02439 R11 2.57629 -0.01951 0.00000 0.04963 0.04963 2.62592 R12 2.03206 -0.00024 0.00000 -0.00057 -0.00057 2.03149 R13 2.65179 0.01818 0.00000 -0.04023 -0.04023 2.61155 R14 2.02077 0.00081 0.00000 0.00094 0.00094 2.02171 R15 1.94953 0.01933 0.00000 0.04976 0.04976 1.99929 A1 2.04141 -0.00167 0.00000 0.00609 -0.00680 2.03462 A2 2.10645 0.00238 0.00000 -0.04831 -0.05974 2.04671 A3 2.11536 -0.00084 0.00000 -0.01026 -0.02160 2.09376 A4 2.07388 -0.00490 0.00000 0.00799 0.00725 2.08114 A5 2.15345 0.00875 0.00000 -0.03872 -0.03949 2.11396 A6 2.05165 -0.00385 0.00000 0.02463 0.02382 2.07547 A7 2.09392 -0.01254 0.00000 0.00548 0.00456 2.09848 A8 2.10489 0.00086 0.00000 -0.02373 -0.02530 2.07958 A9 1.56170 0.02649 0.00000 -0.03941 -0.04024 1.52146 A10 2.02179 0.00088 0.00000 -0.01211 -0.01354 2.00825 A11 1.47903 -0.01531 0.00000 0.15185 0.15156 1.63059 A12 2.00066 0.01275 0.00000 -0.02139 -0.02272 1.97794 A13 2.04355 -0.00245 0.00000 -0.00986 -0.01778 2.02577 A14 2.08385 0.00460 0.00000 -0.03939 -0.04652 2.03733 A15 2.12929 -0.00178 0.00000 0.00102 -0.00603 2.12327 A16 2.09563 -0.00966 0.00000 0.01470 0.01162 2.10726 A17 2.09919 0.01850 0.00000 -0.03667 -0.03970 2.05949 A18 2.08595 -0.00888 0.00000 0.01272 0.00966 2.09561 A19 2.14187 -0.01932 0.00000 -0.01246 -0.02052 2.12135 A20 2.01045 0.03300 0.00000 -0.10115 -0.11033 1.90012 A21 2.11642 -0.01803 0.00000 0.07500 0.06391 2.18033 A22 1.22774 0.01812 0.00000 0.04192 0.04192 1.26966 D1 -2.96629 0.00042 0.00000 0.09892 0.09648 -2.86981 D2 0.27629 0.00063 0.00000 0.17026 0.16739 0.44368 D3 -0.04451 -0.00047 0.00000 -0.18552 -0.18264 -0.22716 D4 -3.08512 -0.00025 0.00000 -0.11417 -0.11174 3.08633 D5 -3.07129 0.01213 0.00000 -0.01594 -0.01620 -3.08749 D6 -0.31774 -0.01980 0.00000 -0.10878 -0.10918 -0.42693 D7 1.75236 0.01352 0.00000 -0.16828 -0.16795 1.58442 D8 0.17009 0.01242 0.00000 0.05540 0.05536 0.22545 D9 2.92364 -0.01951 0.00000 -0.03744 -0.03762 2.88601 D10 -1.28944 0.01381 0.00000 -0.09694 -0.09638 -1.38583 D11 -2.08352 -0.02731 0.00000 0.07944 0.07904 -2.00448 D12 2.10231 -0.01271 0.00000 0.07924 0.07958 2.18190 D13 0.07668 -0.00811 0.00000 0.02459 0.02464 0.10132 D14 -2.99037 0.00018 0.00000 0.16659 0.16515 -2.82522 D15 0.22615 0.00113 0.00000 0.30957 0.30793 0.53408 D16 -0.10127 0.00160 0.00000 -0.06074 -0.05910 -0.16038 D17 3.11525 0.00254 0.00000 0.08224 0.08368 -3.08426 D18 -3.07243 0.01580 0.00000 0.04977 0.04629 -3.02613 D19 -0.11077 -0.01250 0.00000 -0.18114 -0.17727 -0.28804 D20 0.14368 0.01678 0.00000 0.19185 0.18798 0.33166 D21 3.10534 -0.01151 0.00000 -0.03905 -0.03558 3.06976 D22 1.71701 0.04279 0.00000 0.09858 0.10188 1.81889 D23 -1.60165 0.01469 0.00000 -0.13815 -0.14145 -1.74309 Item Value Threshold Converged? Maximum Force 0.042790 0.000450 NO RMS Force 0.014283 0.000300 NO Maximum Displacement 0.421092 0.001800 NO RMS Displacement 0.172680 0.001200 NO Predicted change in Energy=-3.189690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.047536 -0.691967 3.796223 2 1 0 -3.262878 -1.719953 3.577039 3 1 0 -2.078260 -0.333508 3.510670 4 6 0 -4.126662 0.188612 3.852708 5 1 0 -3.942998 1.247420 3.816734 6 6 0 -5.401445 -0.259965 4.155240 7 1 0 -6.231841 0.422690 4.146242 8 1 0 -5.653760 -1.285159 3.964335 9 6 0 -2.710620 -0.736124 5.905462 10 1 0 -2.770545 0.288489 6.229674 11 1 0 -1.726861 -1.157167 5.855060 12 6 0 -3.832137 -1.527170 6.123121 13 1 0 -3.760728 -2.599592 6.101247 14 6 0 -5.071098 -0.915190 6.105444 15 1 0 -5.961634 -1.446590 6.368348 16 1 0 -4.937993 0.129770 6.203753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072925 0.000000 3 H 1.072161 1.824816 0.000000 4 C 1.393959 2.112992 2.141389 0.000000 5 H 2.136234 3.053739 2.463789 1.075222 0.000000 6 C 2.420001 2.653177 3.385917 1.384853 2.124586 7 H 3.391868 3.705354 4.269428 2.138395 2.455108 8 H 2.678160 2.460764 3.727687 2.125203 3.059812 9 C 2.136434 2.587366 2.509384 2.659720 3.133048 10 H 2.638125 3.363436 2.873869 2.738429 2.848943 11 H 2.489860 2.804542 2.509594 3.402878 3.853321 12 C 2.593765 2.616057 3.365385 2.861018 3.609718 13 H 3.075844 2.719053 3.831048 3.600544 4.477916 14 C 3.078495 3.210940 4.003534 2.680514 3.344800 15 H 3.959451 3.892226 4.948320 3.517023 4.224135 16 H 3.169429 3.623135 3.955426 2.487797 2.817271 6 7 8 9 10 6 C 0.000000 7 H 1.075014 0.000000 8 H 1.072907 1.812185 0.000000 9 C 3.245080 4.103254 3.568121 0.000000 10 H 3.394954 4.042186 3.990120 1.076353 0.000000 11 H 4.146918 5.070586 4.360247 1.071261 1.821959 12 C 2.817994 3.669956 2.835002 1.389578 2.105932 13 H 3.457275 4.366077 3.142881 2.147923 3.055809 14 C 2.083686 2.641158 2.249605 2.375692 2.599388 15 H 2.572885 2.916328 2.429017 3.359779 3.634939 16 H 2.136138 2.448099 2.743964 2.408307 2.173407 11 12 13 14 15 11 H 0.000000 12 C 2.154285 0.000000 13 H 2.505556 1.075020 0.000000 14 C 3.362315 1.381975 2.134080 0.000000 15 H 4.275574 2.145085 2.498949 1.069841 0.000000 16 H 3.476947 1.993707 2.974202 1.057980 1.886754 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 -0.495423 -1.398322 0.432980 2 1 0 -0.351876 -1.189040 1.475460 3 1 0 -0.434686 -2.427173 0.137505 4 6 0 -1.288099 -0.511021 -0.293299 5 1 0 -1.661943 -0.808352 -1.256595 6 6 0 -1.435504 0.807282 0.104403 7 1 0 -2.089392 1.466311 -0.437600 8 1 0 -1.287037 1.061662 1.136091 9 6 0 1.356858 -0.760736 -0.419599 10 1 0 1.175452 -0.678217 -1.477341 11 1 0 1.926329 -1.611668 -0.104612 12 6 0 1.348408 0.421790 0.310120 13 1 0 1.795601 0.468045 1.286618 14 6 0 0.533450 1.448483 -0.127601 15 1 0 0.559617 2.416510 0.327152 16 1 0 0.249791 1.257062 -1.128709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6877784 3.8674305 2.4817706 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5059546333 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981498 0.008838 -0.005336 -0.191195 Ang= 22.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724726. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.590789652 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 2.0015 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 -0.004618258 0.023866705 0.012745160 2 1 0.005586989 -0.001627230 0.005515598 3 1 0.000516484 -0.000289820 -0.003668019 4 6 -0.005317205 -0.003983074 -0.023449905 5 1 0.001536775 -0.000298354 0.003329735 6 6 0.012425169 -0.018168224 -0.012322415 7 1 0.001014784 -0.000175683 0.008162791 8 1 -0.002471948 0.003090440 -0.012274088 9 6 -0.006018681 -0.017538219 -0.016048956 10 1 0.003838390 0.000511987 -0.010225350 11 1 0.001543581 -0.001644213 0.005550133 12 6 -0.006981415 -0.008542802 0.010602553 13 1 0.002735453 0.000122242 -0.001990320 14 6 0.022937284 0.007037489 0.007163850 15 1 -0.003963810 0.007036511 -0.001176880 16 1 -0.022763591 0.010602243 0.028086113 ------------------------------------------------------------------- Cartesian Forces: Max 0.028086113 RMS 0.010630910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083394272 RMS 0.019123355 Search for a saddle point. Step number 6 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.36719 -0.03798 0.00838 0.01584 0.01768 Eigenvalues --- 0.02145 0.02730 0.02982 0.03200 0.04459 Eigenvalues --- 0.05018 0.06906 0.08783 0.09435 0.11205 Eigenvalues --- 0.11832 0.12394 0.12720 0.13526 0.15217 Eigenvalues --- 0.15855 0.16681 0.19777 0.21340 0.24990 Eigenvalues --- 0.31236 0.38635 0.39035 0.39255 0.39422 Eigenvalues --- 0.39696 0.40221 0.40318 0.40377 0.40495 Eigenvalues --- 0.40936 0.46754 0.48609 0.54774 0.57154 Eigenvalues --- 0.82826 2.90949 Eigenvectors required to have negative eigenvalues: D11 D22 R3 D19 R11 1 -0.30031 0.28442 -0.25422 -0.24018 -0.23713 A22 A19 A20 R13 A12 1 -0.23388 -0.22261 0.22161 0.20614 0.20243 RFO step: Lambda0=1.389908101D-02 Lambda=-6.66404416D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.16884739 RMS(Int)= 0.01078587 Iteration 2 RMS(Cart)= 0.02433657 RMS(Int)= 0.00222104 Iteration 3 RMS(Cart)= 0.00021929 RMS(Int)= 0.00221714 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00221714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02754 -0.00069 0.00000 0.00293 0.00293 2.03047 R2 2.02609 0.00135 0.00000 0.00127 0.00127 2.02736 R3 2.63420 -0.01331 0.00000 0.03323 0.03323 2.66743 R4 2.03188 -0.00014 0.00000 -0.00055 -0.00055 2.03133 R5 2.61699 0.00482 0.00000 -0.04143 -0.04143 2.57556 R6 2.03148 -0.00096 0.00000 -0.00024 -0.00024 2.03124 R7 2.02750 -0.00019 0.00000 -0.00152 -0.00152 2.02599 R8 4.03672 0.01874 0.00000 0.10639 0.10639 4.14311 R9 2.03401 -0.00281 0.00000 0.00177 0.00177 2.03578 R10 2.02439 0.00180 0.00000 0.00177 0.00177 2.02616 R11 2.62592 -0.00790 0.00000 0.03449 0.03449 2.66042 R12 2.03149 0.00010 0.00000 -0.00050 -0.00050 2.03099 R13 2.61155 0.00746 0.00000 -0.05152 -0.05152 2.56004 R14 2.02171 -0.00048 0.00000 0.00643 0.00643 2.02814 R15 1.99929 0.01165 0.00000 0.00832 0.00832 2.00761 A1 2.03462 -0.00384 0.00000 -0.02591 -0.03399 2.00063 A2 2.04671 0.00902 0.00000 -0.02717 -0.03343 2.01329 A3 2.09376 -0.00324 0.00000 -0.04079 -0.04697 2.04679 A4 2.08114 -0.01788 0.00000 -0.02344 -0.02373 2.05741 A5 2.11396 0.03013 0.00000 0.00863 0.00829 2.12225 A6 2.07547 -0.01317 0.00000 0.00749 0.00709 2.08255 A7 2.09848 -0.02106 0.00000 0.00619 0.00608 2.10456 A8 2.07958 0.02094 0.00000 0.00223 0.00171 2.08130 A9 1.52146 -0.00552 0.00000 -0.00906 -0.00931 1.51215 A10 2.00825 -0.00145 0.00000 0.00060 0.00093 2.00918 A11 1.63059 0.00040 0.00000 0.04563 0.04570 1.67629 A12 1.97794 0.00430 0.00000 -0.05465 -0.05465 1.92329 A13 2.02577 -0.00315 0.00000 -0.02216 -0.02645 1.99932 A14 2.03733 0.01141 0.00000 -0.01676 -0.02031 2.01702 A15 2.12327 -0.00638 0.00000 -0.02720 -0.03068 2.09259 A16 2.10726 -0.02087 0.00000 -0.02783 -0.02976 2.07749 A17 2.05949 0.02812 0.00000 0.00505 0.00300 2.06250 A18 2.09561 -0.00913 0.00000 -0.00011 -0.00240 2.09321 A19 2.12135 -0.02397 0.00000 0.02419 0.02404 2.14539 A20 1.90012 0.08339 0.00000 0.15195 0.15078 2.05089 A21 2.18033 -0.05475 0.00000 -0.14619 -0.14822 2.03211 A22 1.26966 0.02261 0.00000 0.11738 0.11738 1.38703 D1 -2.86981 -0.00923 0.00000 0.08065 0.07860 -2.79121 D2 0.44368 -0.00159 0.00000 0.12947 0.12691 0.57058 D3 -0.22716 -0.00607 0.00000 -0.12776 -0.12520 -0.35236 D4 3.08633 0.00157 0.00000 -0.07895 -0.07690 3.00943 D5 -3.08749 -0.01131 0.00000 -0.05940 -0.05951 3.13619 D6 -0.42693 -0.01521 0.00000 -0.03827 -0.03843 -0.46536 D7 1.58442 -0.00911 0.00000 -0.10679 -0.10696 1.47746 D8 0.22545 -0.00322 0.00000 -0.00775 -0.00757 0.21788 D9 2.88601 -0.00712 0.00000 0.01337 0.01351 2.89952 D10 -1.38583 -0.00102 0.00000 -0.05515 -0.05502 -1.44085 D11 -2.00448 -0.04432 0.00000 0.06397 0.06359 -1.94088 D12 2.18190 -0.02299 0.00000 0.05915 0.05874 2.24064 D13 0.10132 -0.02289 0.00000 0.05133 0.05211 0.15343 D14 -2.82522 -0.01313 0.00000 0.11145 0.11097 -2.71425 D15 0.53408 -0.00247 0.00000 0.22929 0.22758 0.76166 D16 -0.16038 -0.00940 0.00000 -0.04677 -0.04506 -0.20543 D17 -3.08426 0.00126 0.00000 0.07108 0.07155 -3.01271 D18 -3.02613 -0.02340 0.00000 -0.11546 -0.11802 3.13903 D19 -0.28804 -0.02336 0.00000 -0.07896 -0.07699 -0.36503 D20 0.33166 -0.01126 0.00000 0.00516 0.00320 0.33486 D21 3.06976 -0.01122 0.00000 0.04167 0.04423 3.11398 D22 1.81889 -0.02572 0.00000 -0.10406 -0.09959 1.71929 D23 -1.74309 -0.01516 0.00000 -0.01357 -0.01804 -1.76113 Item Value Threshold Converged? Maximum Force 0.083394 0.000450 NO RMS Force 0.019123 0.000300 NO Maximum Displacement 0.505394 0.001800 NO RMS Displacement 0.168742 0.001200 NO Predicted change in Energy=-2.792122D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003083 -0.588235 3.978605 2 1 0 -3.140384 -1.620665 3.714529 3 1 0 -2.065625 -0.168422 3.668935 4 6 0 -4.149469 0.225574 3.852218 5 1 0 -4.005915 1.288396 3.779545 6 6 0 -5.401525 -0.265212 4.073705 7 1 0 -6.262981 0.370431 3.977633 8 1 0 -5.588339 -1.310409 3.925134 9 6 0 -2.732724 -0.835503 5.723914 10 1 0 -2.646432 0.178103 6.078473 11 1 0 -1.797043 -1.341001 5.587617 12 6 0 -3.854226 -1.548358 6.188736 13 1 0 -3.813661 -2.621893 6.219929 14 6 0 -5.052437 -0.916455 6.204017 15 1 0 -5.956125 -1.387651 6.540431 16 1 0 -5.047027 0.145896 6.197878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074476 0.000000 3 H 1.072831 1.807262 0.000000 4 C 1.411544 2.108509 2.128669 0.000000 5 H 2.137064 3.035788 2.428843 1.074933 0.000000 6 C 2.421964 2.660643 3.361761 1.362928 2.109018 7 H 3.397937 3.712722 4.243048 2.122180 2.444636 8 H 2.684761 2.476509 3.712047 2.105922 3.046153 9 C 1.783351 2.195516 2.261185 2.576101 3.148418 10 H 2.263608 3.011276 2.502656 2.686556 2.892407 11 H 2.147117 2.321903 2.264602 3.316576 3.880976 12 C 2.555575 2.576140 3.384186 2.948444 3.724834 13 H 3.133103 2.780789 3.947496 3.718453 4.613329 14 C 3.043031 3.217050 3.988388 2.765961 3.440152 15 H 3.990298 3.996050 4.986783 3.618424 4.311269 16 H 3.105129 3.594864 3.922130 2.512784 2.870115 6 7 8 9 10 6 C 0.000000 7 H 1.074885 0.000000 8 H 1.072105 1.811938 0.000000 9 C 3.189188 4.119040 3.408179 0.000000 10 H 3.436009 4.186878 3.937938 1.077291 0.000000 11 H 4.054817 5.046350 4.139892 1.072195 1.808335 12 C 2.917869 3.791152 2.861409 1.407831 2.109880 13 H 3.561114 4.470018 3.183639 2.146077 3.036842 14 C 2.254819 2.842231 2.373962 2.370258 2.646258 15 H 2.766259 3.122970 2.642160 3.370739 3.690401 16 H 2.192439 2.541348 2.753036 2.558082 2.403778 11 12 13 14 15 11 H 0.000000 12 C 2.153216 0.000000 13 H 2.471284 1.074753 0.000000 14 C 3.340326 1.354713 2.107923 0.000000 15 H 4.267082 2.137171 2.493237 1.073244 0.000000 16 H 3.625696 2.072041 3.030236 1.062382 1.815370 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 -0.468021 -1.335576 0.309440 2 1 0 -0.256513 -1.212616 1.355693 3 1 0 -0.562950 -2.355125 -0.010678 4 6 0 -1.370305 -0.398779 -0.238969 5 1 0 -1.865004 -0.655853 -1.158026 6 6 0 -1.430603 0.884883 0.215067 7 1 0 -2.120612 1.586225 -0.217814 8 1 0 -1.138469 1.097797 1.224391 9 6 0 1.153451 -0.911819 -0.300150 10 1 0 1.004628 -0.952218 -1.366347 11 1 0 1.623734 -1.780263 0.117272 12 6 0 1.440083 0.362378 0.225448 13 1 0 1.974630 0.434961 1.155010 14 6 0 0.716545 1.416524 -0.222341 15 1 0 0.869236 2.419573 0.127560 16 1 0 0.224418 1.311855 -1.158029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7989643 3.9131024 2.4480163 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9200939714 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998994 0.005589 -0.021845 0.038773 Ang= 5.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724667. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.621273910 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0007 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 0.017310004 -0.021586236 0.034389023 2 1 0.003344366 0.000339733 -0.013024850 3 1 0.001333192 -0.000262011 -0.008265235 4 6 -0.046642029 0.008317889 -0.005333352 5 1 -0.000716069 0.001287627 0.002674416 6 6 0.022990176 0.004938251 -0.052576310 7 1 0.000058574 0.001281051 0.009553006 8 1 -0.001769057 0.000837895 0.002320897 9 6 0.023828693 0.028429230 -0.048724320 10 1 0.006641482 -0.002576021 0.005186028 11 1 0.005902918 -0.003744018 0.020636967 12 6 -0.045827087 -0.011672217 -0.000575395 13 1 0.000208163 -0.000616014 0.002674697 14 6 0.019956671 -0.005747072 0.044623416 15 1 -0.001434847 -0.002316041 -0.007438110 16 1 -0.005185150 0.003087954 0.013879123 ------------------------------------------------------------------- Cartesian Forces: Max 0.052576310 RMS 0.018908863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047731710 RMS 0.012167068 Search for a saddle point. Step number 7 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.45662 -0.02546 0.00875 0.01679 0.01862 Eigenvalues --- 0.02131 0.02834 0.02899 0.03334 0.05000 Eigenvalues --- 0.05679 0.07029 0.08843 0.09797 0.11122 Eigenvalues --- 0.11788 0.12451 0.13050 0.13463 0.15467 Eigenvalues --- 0.15761 0.17026 0.21303 0.21578 0.30431 Eigenvalues --- 0.32452 0.38634 0.39010 0.39293 0.39423 Eigenvalues --- 0.39698 0.40228 0.40320 0.40379 0.40527 Eigenvalues --- 0.41245 0.46954 0.50523 0.54747 0.56729 Eigenvalues --- 0.83231 2.92281 Eigenvectors required to have negative eigenvalues: D11 D22 R3 R11 A22 1 -0.30676 0.27889 -0.26425 -0.25651 -0.25435 R13 R5 A19 D13 A12 1 0.21622 0.21279 -0.20187 -0.19689 0.18709 RFO step: Lambda0=6.586931617D-03 Lambda=-5.56483072D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.14895523 RMS(Int)= 0.00949754 Iteration 2 RMS(Cart)= 0.01383579 RMS(Int)= 0.00260974 Iteration 3 RMS(Cart)= 0.00017560 RMS(Int)= 0.00260716 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00260716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03047 0.00245 0.00000 0.00941 0.00941 2.03987 R2 2.02736 0.00345 0.00000 0.00584 0.00584 2.03319 R3 2.66743 0.03143 0.00000 0.02939 0.02939 2.69683 R4 2.03133 0.00100 0.00000 -0.00047 -0.00047 2.03086 R5 2.57556 -0.02929 0.00000 -0.02012 -0.02012 2.55544 R6 2.03124 -0.00014 0.00000 0.00225 0.00225 2.03349 R7 2.02599 -0.00083 0.00000 0.00885 0.00885 2.03483 R8 4.14311 0.03089 0.00000 0.21199 0.21199 4.35510 R9 2.03578 -0.00018 0.00000 0.00175 0.00175 2.03753 R10 2.02616 0.00429 0.00000 0.00906 0.00906 2.03521 R11 2.66042 0.04773 0.00000 0.04141 0.04141 2.70183 R12 2.03099 0.00070 0.00000 0.00267 0.00267 2.03366 R13 2.56004 -0.01252 0.00000 -0.00800 -0.00800 2.55204 R14 2.02814 -0.00011 0.00000 0.00276 0.00276 2.03089 R15 2.00761 -0.00171 0.00000 0.00109 0.00109 2.00870 A1 2.00063 -0.00375 0.00000 -0.03172 -0.04144 1.95919 A2 2.01329 -0.00222 0.00000 -0.06024 -0.06644 1.94685 A3 2.04679 -0.00535 0.00000 -0.04809 -0.05411 1.99268 A4 2.05741 0.00453 0.00000 0.00599 0.00575 2.06316 A5 2.12225 -0.00669 0.00000 -0.02071 -0.02095 2.10130 A6 2.08255 0.00141 0.00000 0.00717 0.00692 2.08947 A7 2.10456 0.00532 0.00000 -0.00741 -0.00750 2.09705 A8 2.08130 0.00103 0.00000 0.00982 0.01027 2.09157 A9 1.51215 -0.01579 0.00000 -0.05351 -0.05337 1.45878 A10 2.00918 -0.00111 0.00000 -0.01617 -0.01695 1.99223 A11 1.67629 -0.00241 0.00000 0.01398 0.01349 1.68978 A12 1.92329 0.00735 0.00000 0.07135 0.07115 1.99445 A13 1.99932 -0.00219 0.00000 -0.01460 -0.02218 1.97713 A14 2.01702 0.00351 0.00000 -0.01104 -0.01634 2.00068 A15 2.09259 -0.01614 0.00000 -0.08447 -0.08977 2.00282 A16 2.07749 -0.00886 0.00000 -0.05196 -0.05197 2.02553 A17 2.06250 0.01707 0.00000 0.06856 0.06854 2.13104 A18 2.09321 -0.00627 0.00000 -0.02650 -0.02653 2.06668 A19 2.14539 0.00135 0.00000 -0.06553 -0.06896 2.07642 A20 2.05089 0.00200 0.00000 0.04260 0.03900 2.08989 A21 2.03211 -0.00038 0.00000 -0.02873 -0.03300 1.99911 A22 1.38703 0.02799 0.00000 -0.04152 -0.04152 1.34551 D1 -2.79121 0.00925 0.00000 0.07813 0.07466 -2.71654 D2 0.57058 0.01287 0.00000 0.11616 0.11265 0.68324 D3 -0.35236 -0.00753 0.00000 -0.12369 -0.12018 -0.47254 D4 3.00943 -0.00391 0.00000 -0.08565 -0.08219 2.92724 D5 3.13619 -0.00918 0.00000 -0.01617 -0.01612 3.12006 D6 -0.46536 0.00341 0.00000 -0.05411 -0.05410 -0.51946 D7 1.47746 0.00294 0.00000 -0.00100 -0.00105 1.47641 D8 0.21788 -0.00587 0.00000 0.02261 0.02265 0.24053 D9 2.89952 0.00671 0.00000 -0.01533 -0.01533 2.88420 D10 -1.44085 0.00625 0.00000 0.03778 0.03773 -1.40312 D11 -1.94088 0.00764 0.00000 -0.04654 -0.04603 -1.98692 D12 2.24064 0.00367 0.00000 -0.03428 -0.03371 2.20693 D13 0.15343 0.00364 0.00000 -0.04659 -0.04766 0.10576 D14 -2.71425 0.00971 0.00000 0.09476 0.09232 -2.62193 D15 0.76166 0.00463 0.00000 0.13170 0.12920 0.89086 D16 -0.20543 -0.01460 0.00000 -0.08644 -0.08394 -0.28938 D17 -3.01271 -0.01968 0.00000 -0.04950 -0.04706 -3.05977 D18 3.13903 -0.00593 0.00000 0.01647 0.01530 -3.12885 D19 -0.36503 0.00347 0.00000 -0.15278 -0.15166 -0.51669 D20 0.33486 -0.01060 0.00000 0.05855 0.05743 0.39229 D21 3.11398 -0.00121 0.00000 -0.11070 -0.10953 3.00445 D22 1.71929 -0.01245 0.00000 0.05087 0.05145 1.77074 D23 -1.76113 -0.00334 0.00000 -0.11634 -0.11691 -1.87805 Item Value Threshold Converged? Maximum Force 0.047732 0.000450 NO RMS Force 0.012167 0.000300 NO Maximum Displacement 0.513582 0.001800 NO RMS Displacement 0.151087 0.001200 NO Predicted change in Energy=-2.198984D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.008933 -0.482948 4.010659 2 1 0 -3.107171 -1.484921 3.621276 3 1 0 -2.120084 0.007409 3.654148 4 6 0 -4.206419 0.270985 3.825657 5 1 0 -4.131899 1.342535 3.791353 6 6 0 -5.414888 -0.311896 3.994525 7 1 0 -6.315006 0.265223 3.873431 8 1 0 -5.535346 -1.363057 3.794474 9 6 0 -2.667221 -0.960254 5.699961 10 1 0 -2.448513 0.043356 6.027808 11 1 0 -1.810817 -1.612777 5.726207 12 6 0 -3.862902 -1.519349 6.249444 13 1 0 -3.871958 -2.588502 6.371771 14 6 0 -5.044795 -0.867244 6.208414 15 1 0 -5.909893 -1.329533 6.647594 16 1 0 -5.061152 0.195570 6.214576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079454 0.000000 3 H 1.075919 1.789545 0.000000 4 C 1.427099 2.081663 2.109900 0.000000 5 H 2.154422 3.012225 2.418426 1.074686 0.000000 6 C 2.412081 2.615504 3.327694 1.352281 2.103444 7 H 3.392448 3.662894 4.208553 2.109136 2.435834 8 H 2.684043 2.437392 3.682646 2.106445 3.047933 9 C 1.788387 2.188553 2.328321 2.719944 3.330301 10 H 2.158693 2.925894 2.396543 2.826927 3.085999 11 H 2.378046 2.475402 2.648410 3.591595 4.226695 12 C 2.610661 2.734883 3.479076 3.032828 3.782189 13 H 3.279180 3.060721 4.146479 3.843335 4.709477 14 C 3.020355 3.290775 3.980355 2.770555 3.399807 15 H 4.010698 4.127711 5.011066 3.664262 4.296432 16 H 3.086946 3.656132 3.903982 2.538344 2.837437 6 7 8 9 10 6 C 0.000000 7 H 1.076077 0.000000 8 H 1.076787 1.807042 0.000000 9 C 3.298265 4.259617 3.466882 0.000000 10 H 3.613837 4.431741 4.061319 1.078216 0.000000 11 H 4.204800 5.219902 4.203102 1.076988 1.800110 12 C 2.991867 3.852655 2.974622 1.429746 2.119355 13 H 3.635226 4.511533 3.303185 2.133990 3.011840 14 C 2.312290 2.889301 2.512683 2.433113 2.757262 15 H 2.884335 3.225421 2.877795 3.398427 3.774932 16 H 2.304620 2.656682 2.917374 2.707705 2.623725 11 12 13 14 15 11 H 0.000000 12 C 2.119802 0.000000 13 H 2.370041 1.076166 0.000000 14 C 3.353649 1.350480 2.089249 0.000000 15 H 4.210892 2.093974 2.411278 1.074702 0.000000 16 H 3.751440 2.092359 3.031493 1.062958 1.798278 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 -0.421297 -1.348654 0.210408 2 1 0 -0.317526 -1.300778 1.283796 3 1 0 -0.553120 -2.356766 -0.141636 4 6 0 -1.406755 -0.431040 -0.262315 5 1 0 -1.886113 -0.639499 -1.201309 6 6 0 -1.514547 0.800097 0.286635 7 1 0 -2.245807 1.495979 -0.086122 8 1 0 -1.248462 0.951555 1.318977 9 6 0 1.269461 -0.908181 -0.171230 10 1 0 1.166637 -1.090429 -1.228946 11 1 0 1.941666 -1.594501 0.315605 12 6 0 1.456598 0.464691 0.181441 13 1 0 2.031629 0.649773 1.072068 14 6 0 0.637177 1.439328 -0.268480 15 1 0 0.831474 2.456544 0.018755 16 1 0 0.155792 1.330679 -1.209937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8166592 3.6872312 2.3416106 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1303560591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999699 0.001745 0.002506 -0.024348 Ang= 2.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724441. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.622978766 A.U. after 14 cycles NFock= 14 Conv=0.18D-08 -V/T= 2.0012 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 0.027871129 -0.046272740 0.012187852 2 1 0.004634089 0.002159061 -0.012066083 3 1 0.004296307 -0.002237787 0.000564066 4 6 -0.032082522 0.002703847 0.017580003 5 1 -0.001064867 0.001136150 0.001547166 6 6 0.011135504 0.005864290 -0.052173895 7 1 -0.000596588 0.000715284 0.009309422 8 1 0.000621383 0.001873505 0.009877038 9 6 0.001977593 0.049556418 -0.030930750 10 1 0.007417285 -0.004205515 0.015018719 11 1 0.002432074 0.003420649 -0.005169513 12 6 -0.035199224 -0.012093224 -0.018434258 13 1 -0.001382011 -0.000460393 0.003958378 14 6 0.017663044 -0.002480733 0.056820969 15 1 -0.005331969 -0.002450476 -0.010489222 16 1 -0.002391225 0.002771664 0.002400109 ------------------------------------------------------------------- Cartesian Forces: Max 0.056820969 RMS 0.018760704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089071628 RMS 0.030784660 Search for a saddle point. Step number 8 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.46563 -0.10471 0.00867 0.01668 0.01852 Eigenvalues --- 0.02117 0.02611 0.03004 0.03325 0.05015 Eigenvalues --- 0.05643 0.06822 0.08845 0.09807 0.11647 Eigenvalues --- 0.12201 0.12874 0.13385 0.15101 0.15347 Eigenvalues --- 0.15622 0.17047 0.21449 0.22129 0.31938 Eigenvalues --- 0.35030 0.38635 0.39091 0.39416 0.39467 Eigenvalues --- 0.39686 0.40230 0.40340 0.40380 0.40542 Eigenvalues --- 0.41184 0.46971 0.53691 0.55436 0.81896 Eigenvalues --- 0.84367 2.91600 Eigenvectors required to have negative eigenvalues: R3 R11 D11 D15 D22 1 -0.27782 -0.26920 -0.26655 -0.26274 0.22556 D14 R8 R13 R5 D3 1 -0.22094 -0.22003 0.21455 0.21119 0.18381 RFO step: Lambda0=3.910350812D-02 Lambda=-1.21309810D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.10907117 RMS(Int)= 0.00466008 Iteration 2 RMS(Cart)= 0.01075301 RMS(Int)= 0.00067379 Iteration 3 RMS(Cart)= 0.00006903 RMS(Int)= 0.00067280 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00067280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03987 0.00193 0.00000 0.00204 0.00204 2.04191 R2 2.03319 0.00234 0.00000 0.00261 0.00261 2.03580 R3 2.69683 0.05546 0.00000 -0.01800 -0.01800 2.67883 R4 2.03086 0.00101 0.00000 0.00046 0.00046 2.03132 R5 2.55544 -0.01753 0.00000 0.03800 0.03800 2.59344 R6 2.03349 -0.00016 0.00000 0.00012 0.00012 2.03362 R7 2.03483 -0.00373 0.00000 0.00419 0.00419 2.03902 R8 4.35510 0.01792 0.00000 0.13971 0.13971 4.49481 R9 2.03753 0.00216 0.00000 0.00066 0.00066 2.03819 R10 2.03521 -0.00026 0.00000 0.00002 0.00002 2.03523 R11 2.70183 0.03706 0.00000 -0.03120 -0.03120 2.67063 R12 2.03366 0.00092 0.00000 -0.00111 -0.00111 2.03255 R13 2.55204 -0.04023 0.00000 0.03049 0.03049 2.58252 R14 2.03089 0.00106 0.00000 0.00168 0.00168 2.03257 R15 2.00870 -0.03154 0.00000 -0.01414 -0.01414 1.99456 A1 1.95919 -0.00642 0.00000 -0.00688 -0.00721 1.95198 A2 1.94685 -0.00305 0.00000 0.01470 0.01448 1.96133 A3 1.99268 0.00472 0.00000 0.02136 0.02115 2.01383 A4 2.06316 0.01951 0.00000 0.01076 0.01073 2.07389 A5 2.10130 -0.03213 0.00000 -0.00684 -0.00686 2.09444 A6 2.08947 0.01235 0.00000 -0.00630 -0.00631 2.08316 A7 2.09705 0.04026 0.00000 -0.00341 -0.00421 2.09284 A8 2.09157 -0.02976 0.00000 -0.02749 -0.02995 2.06161 A9 1.45878 -0.02583 0.00000 0.01851 0.01804 1.47682 A10 1.99223 -0.00002 0.00000 -0.00604 -0.00627 1.98596 A11 1.68978 -0.00323 0.00000 -0.05948 -0.05910 1.63068 A12 1.99445 0.01437 0.00000 0.11770 0.11872 2.11317 A13 1.97713 -0.00574 0.00000 -0.00793 -0.00811 1.96902 A14 2.00068 -0.00875 0.00000 0.00101 0.00088 2.00156 A15 2.00282 0.00825 0.00000 0.02793 0.02780 2.03062 A16 2.02553 0.04123 0.00000 0.03592 0.03582 2.06135 A17 2.13104 -0.07526 0.00000 -0.04903 -0.04907 2.08197 A18 2.06668 0.03003 0.00000 0.00720 0.00721 2.07390 A19 2.07642 0.05905 0.00000 -0.01504 -0.01676 2.05966 A20 2.08989 -0.08907 0.00000 -0.01536 -0.01694 2.07295 A21 1.99911 0.04309 0.00000 -0.01766 -0.01947 1.97965 A22 1.34551 -0.07086 0.00000 -0.20318 -0.20318 1.14233 D1 -2.71654 0.01043 0.00000 -0.00496 -0.00511 -2.72165 D2 0.68324 0.00955 0.00000 0.00624 0.00616 0.68939 D3 -0.47254 0.00284 0.00000 0.01693 0.01701 -0.45553 D4 2.92724 0.00196 0.00000 0.02813 0.02827 2.95551 D5 3.12006 -0.00676 0.00000 0.03073 0.03055 -3.13257 D6 -0.51946 0.01698 0.00000 -0.05483 -0.05410 -0.57355 D7 1.47641 0.01465 0.00000 0.08877 0.08828 1.56469 D8 0.24053 -0.00856 0.00000 0.03959 0.03936 0.27990 D9 2.88420 0.01517 0.00000 -0.04597 -0.04528 2.83892 D10 -1.40312 0.01285 0.00000 0.09763 0.09710 -1.30603 D11 -1.98692 0.07536 0.00000 -0.02802 -0.02960 -2.01652 D12 2.20693 0.03643 0.00000 -0.02959 -0.03017 2.17676 D13 0.10576 0.03258 0.00000 -0.03470 -0.03255 0.07322 D14 -2.62193 0.01187 0.00000 -0.01772 -0.01790 -2.63983 D15 0.89086 0.01584 0.00000 -0.00281 -0.00275 0.88812 D16 -0.28938 0.00250 0.00000 0.00115 0.00109 -0.28829 D17 -3.05977 0.00646 0.00000 0.01607 0.01625 -3.04352 D18 -3.12885 -0.01313 0.00000 0.04760 0.04742 -3.08143 D19 -0.51669 0.02710 0.00000 -0.05734 -0.05691 -0.57360 D20 0.39229 -0.01062 0.00000 0.05744 0.05701 0.44930 D21 3.00445 0.02960 0.00000 -0.04750 -0.04732 2.95713 D22 1.77074 -0.07121 0.00000 0.02245 0.02208 1.79282 D23 -1.87805 -0.02578 0.00000 -0.07735 -0.07697 -1.95502 Item Value Threshold Converged? Maximum Force 0.089072 0.000450 NO RMS Force 0.030785 0.000300 NO Maximum Displacement 0.370682 0.001800 NO RMS Displacement 0.115492 0.001200 NO Predicted change in Energy=-1.926687D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969073 -0.549878 3.986412 2 1 0 -3.075228 -1.543043 3.574215 3 1 0 -2.073839 -0.063967 3.635670 4 6 0 -4.158919 0.212087 3.871553 5 1 0 -4.089363 1.284762 3.870729 6 6 0 -5.377761 -0.382930 4.080904 7 1 0 -6.280530 0.194933 3.985157 8 1 0 -5.492552 -1.418939 3.802046 9 6 0 -2.729561 -0.866377 5.685510 10 1 0 -2.521947 0.099172 6.118998 11 1 0 -1.852689 -1.486952 5.608676 12 6 0 -3.900041 -1.491935 6.171200 13 1 0 -3.935498 -2.566922 6.175614 14 6 0 -5.074840 -0.793864 6.184422 15 1 0 -5.940372 -1.269676 6.610279 16 1 0 -5.044782 0.248123 6.349914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080533 0.000000 3 H 1.077299 1.787239 0.000000 4 C 1.417574 2.084052 2.116460 0.000000 5 H 2.152751 3.018753 2.436526 1.074928 0.000000 6 C 2.416316 2.627595 3.349011 1.372389 2.117862 7 H 3.394185 3.669249 4.229116 2.124720 2.449905 8 H 2.675295 2.431206 3.681199 2.107997 3.046909 9 C 1.744841 2.243865 2.296884 2.548841 3.125683 10 H 2.273568 3.078784 2.528702 2.782703 2.986157 11 H 2.180863 2.374191 2.442652 3.350079 3.963026 12 C 2.554892 2.725300 3.435552 2.873862 3.610825 13 H 3.129705 2.925008 4.022670 3.616836 4.491285 14 C 3.053692 3.372372 4.004359 2.683321 3.262672 15 H 4.028823 4.183476 5.025148 3.587454 4.178101 16 H 3.245230 3.846027 4.036214 2.632172 2.851983 6 7 8 9 10 6 C 0.000000 7 H 1.076143 0.000000 8 H 1.079005 1.805276 0.000000 9 C 3.133919 4.077617 3.389230 0.000000 10 H 3.541458 4.323123 4.061702 1.078564 0.000000 11 H 3.997385 5.007028 4.064128 1.076996 1.795585 12 C 2.789782 3.645686 2.855574 1.413238 2.105586 13 H 3.352276 4.233806 3.062043 2.141574 3.018177 14 C 2.164582 2.695955 2.498182 2.398855 2.705375 15 H 2.738721 3.025236 2.847630 3.365585 3.714934 16 H 2.378552 2.668703 3.077535 2.654014 2.537756 11 12 13 14 15 11 H 0.000000 12 C 2.123231 0.000000 13 H 2.413680 1.075580 0.000000 14 C 3.345760 1.366612 2.107584 0.000000 15 H 4.214211 2.098843 2.427200 1.075592 0.000000 16 H 3.708015 2.090495 3.030737 1.055475 1.781456 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 -0.524864 -1.351210 0.229633 2 1 0 -0.479268 -1.337068 1.309111 3 1 0 -0.725769 -2.339141 -0.150104 4 6 0 -1.349432 -0.321444 -0.289199 5 1 0 -1.787536 -0.449169 -1.262453 6 6 0 -1.329159 0.926741 0.280954 7 1 0 -1.961874 1.705085 -0.108836 8 1 0 -1.156360 0.997694 1.343667 9 6 0 1.115272 -0.967825 -0.225825 10 1 0 1.133570 -1.067957 -1.299576 11 1 0 1.613029 -1.779291 0.277842 12 6 0 1.396470 0.332689 0.250445 13 1 0 1.850067 0.429873 1.220847 14 6 0 0.711726 1.396496 -0.266342 15 1 0 0.981232 2.382085 0.069634 16 1 0 0.412830 1.365205 -1.278127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6917187 4.0890759 2.5081034 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.5403345688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999004 -0.009013 0.009128 0.042737 Ang= -5.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724699. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623784755 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0009 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 0.008854412 -0.014646234 0.010415233 2 1 0.005117505 0.000159062 -0.001055857 3 1 0.002508954 -0.000743870 0.001211083 4 6 -0.042673223 0.004652277 -0.003250395 5 1 -0.000204307 0.000637238 0.002657251 6 6 0.020169554 0.010982072 -0.047505414 7 1 0.000030668 0.000922624 0.009425896 8 1 -0.000526267 0.001797133 0.010188270 9 6 0.026173609 0.014304367 -0.028097434 10 1 0.003630174 -0.000017358 -0.001463170 11 1 0.003840290 -0.000375437 0.012682365 12 6 -0.038958492 -0.006100540 -0.005134477 13 1 -0.000427115 -0.000212240 0.002370656 14 6 0.021043791 -0.022912999 0.050416021 15 1 -0.006809716 -0.001461785 -0.012452344 16 1 -0.001769837 0.013015691 -0.000407684 ------------------------------------------------------------------- Cartesian Forces: Max 0.050416021 RMS 0.016216133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039823307 RMS 0.010570230 Search for a saddle point. Step number 9 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.53244 0.00185 0.01244 0.01661 0.01891 Eigenvalues --- 0.02119 0.02727 0.02993 0.03504 0.05256 Eigenvalues --- 0.05705 0.07638 0.08870 0.09780 0.11782 Eigenvalues --- 0.12167 0.12783 0.13386 0.14936 0.15186 Eigenvalues --- 0.15634 0.16980 0.21370 0.22091 0.31634 Eigenvalues --- 0.35177 0.38624 0.39089 0.39420 0.39476 Eigenvalues --- 0.39684 0.40233 0.40346 0.40378 0.40542 Eigenvalues --- 0.41201 0.46915 0.53658 0.55485 0.82821 Eigenvalues --- 1.22589 2.89843 Eigenvectors required to have negative eigenvalues: D11 R3 R11 D15 D22 1 -0.29024 -0.26845 -0.25558 -0.24332 0.23433 R13 D14 A22 R5 D3 1 0.21637 -0.21271 -0.20977 0.20380 0.17325 RFO step: Lambda0=4.248312931D-03 Lambda=-1.47635928D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.06212370 RMS(Int)= 0.00684417 Iteration 2 RMS(Cart)= 0.00973032 RMS(Int)= 0.00201985 Iteration 3 RMS(Cart)= 0.00003189 RMS(Int)= 0.00201973 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00201973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04191 -0.00025 0.00000 -0.00004 -0.00004 2.04187 R2 2.03580 0.00136 0.00000 0.00484 0.00484 2.04064 R3 2.67883 0.02288 0.00000 0.02224 0.02224 2.70107 R4 2.03132 0.00062 0.00000 0.00127 0.00127 2.03259 R5 2.59344 -0.02928 0.00000 -0.02559 -0.02559 2.56785 R6 2.03362 -0.00037 0.00000 0.00039 0.00039 2.03400 R7 2.03902 -0.00430 0.00000 -0.00759 -0.00759 2.03144 R8 4.49481 0.01703 0.00000 0.23832 0.23832 4.73313 R9 2.03819 0.00010 0.00000 0.00167 0.00167 2.03987 R10 2.03523 0.00244 0.00000 0.00525 0.00525 2.04048 R11 2.67063 0.03982 0.00000 0.03727 0.03727 2.70790 R12 2.03255 0.00024 0.00000 -0.00008 -0.00008 2.03248 R13 2.58252 -0.00863 0.00000 -0.00848 -0.00848 2.57404 R14 2.03257 0.00120 0.00000 0.00353 0.00353 2.03610 R15 1.99456 0.01345 0.00000 0.02253 0.02253 2.01709 A1 1.95198 -0.00429 0.00000 -0.01949 -0.02912 1.92286 A2 1.96133 0.00646 0.00000 0.11671 0.10911 2.07044 A3 2.01383 0.00179 0.00000 0.07017 0.06259 2.07641 A4 2.07389 0.00331 0.00000 -0.01091 -0.01262 2.06127 A5 2.09444 -0.00771 0.00000 0.00461 0.00302 2.09746 A6 2.08316 0.00270 0.00000 -0.01851 -0.02009 2.06307 A7 2.09284 0.00369 0.00000 -0.00750 -0.00754 2.08530 A8 2.06161 0.00601 0.00000 0.00782 0.00774 2.06935 A9 1.47682 -0.01683 0.00000 0.00259 0.00249 1.47931 A10 1.98596 -0.00050 0.00000 0.00310 0.00316 1.98912 A11 1.63068 0.00373 0.00000 -0.02564 -0.02565 1.60503 A12 2.11317 -0.00255 0.00000 0.01455 0.01449 2.12766 A13 1.96902 -0.00391 0.00000 -0.02012 -0.02011 1.94891 A14 2.00156 0.00494 0.00000 0.03138 0.03139 2.03294 A15 2.03062 -0.00830 0.00000 -0.00583 -0.00582 2.02480 A16 2.06135 -0.00750 0.00000 -0.01236 -0.01239 2.04896 A17 2.08197 0.01420 0.00000 0.01040 0.01037 2.09234 A18 2.07390 -0.00491 0.00000 -0.00370 -0.00374 2.07015 A19 2.05966 0.00529 0.00000 0.01721 0.01652 2.07618 A20 2.07295 0.00535 0.00000 -0.01985 -0.02029 2.05266 A21 1.97965 -0.00272 0.00000 -0.02945 -0.02981 1.94984 A22 1.14233 0.03365 0.00000 -0.07340 -0.07340 1.06893 D1 -2.72165 -0.00240 0.00000 -0.12790 -0.13052 -2.85217 D2 0.68939 0.00423 0.00000 -0.02176 -0.02435 0.66505 D3 -0.45553 -0.00072 0.00000 0.02150 0.02408 -0.43144 D4 2.95551 0.00591 0.00000 0.12764 0.13026 3.08577 D5 -3.13257 -0.01332 0.00000 -0.06832 -0.06810 3.08251 D6 -0.57355 0.00356 0.00000 -0.06090 -0.06074 -0.63429 D7 1.56469 -0.00767 0.00000 -0.04079 -0.04060 1.52409 D8 0.27990 -0.00674 0.00000 0.03719 0.03702 0.31692 D9 2.83892 0.01015 0.00000 0.04461 0.04439 2.88331 D10 -1.30603 -0.00108 0.00000 0.06472 0.06453 -1.24149 D11 -2.01652 0.00476 0.00000 -0.02193 -0.02194 -2.03846 D12 2.17676 0.00159 0.00000 -0.01634 -0.01643 2.16032 D13 0.07322 0.00055 0.00000 -0.00754 -0.00744 0.06578 D14 -2.63983 0.00152 0.00000 -0.05428 -0.05426 -2.69409 D15 0.88812 -0.00232 0.00000 -0.03754 -0.03756 0.85056 D16 -0.28829 -0.00847 0.00000 -0.05680 -0.05678 -0.34507 D17 -3.04352 -0.01232 0.00000 -0.04006 -0.04008 -3.08361 D18 -3.08143 -0.00924 0.00000 -0.05032 -0.05021 -3.13163 D19 -0.57360 0.00284 0.00000 -0.11354 -0.11368 -0.68729 D20 0.44930 -0.01258 0.00000 -0.03159 -0.03145 0.41786 D21 2.95713 -0.00050 0.00000 -0.09480 -0.09492 2.86220 D22 1.79282 -0.00986 0.00000 0.06174 0.06113 1.85394 D23 -1.95502 0.00431 0.00000 0.01729 0.01790 -1.93712 Item Value Threshold Converged? Maximum Force 0.039823 0.000450 NO RMS Force 0.010570 0.000300 NO Maximum Displacement 0.195976 0.001800 NO RMS Displacement 0.062554 0.001200 NO Predicted change in Energy=-6.310815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.990004 -0.527101 3.951040 2 1 0 -2.971522 -1.555165 3.618998 3 1 0 -2.054268 -0.042627 3.714854 4 6 0 -4.205514 0.213325 3.819395 5 1 0 -4.155847 1.285459 3.889927 6 6 0 -5.401264 -0.390587 4.047303 7 1 0 -6.305954 0.190526 3.998634 8 1 0 -5.524338 -1.416021 3.749072 9 6 0 -2.706689 -0.895005 5.668333 10 1 0 -2.467640 0.093501 6.030168 11 1 0 -1.834923 -1.531610 5.642349 12 6 0 -3.904805 -1.490698 6.181211 13 1 0 -3.957413 -2.564881 6.193432 14 6 0 -5.067188 -0.780615 6.186639 15 1 0 -5.957115 -1.239785 6.584271 16 1 0 -5.012512 0.255882 6.435672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080513 0.000000 3 H 1.079861 1.771528 0.000000 4 C 1.429344 2.165745 2.168939 0.000000 5 H 2.155991 3.089526 2.492207 1.075599 0.000000 6 C 2.417038 2.728247 3.381416 1.358848 2.094030 7 H 3.393048 3.782855 4.267519 2.108197 2.415296 8 H 2.693291 2.559912 3.732126 2.097381 3.031600 9 C 1.778965 2.169268 2.228964 2.625537 3.164998 10 H 2.231767 2.964074 2.355861 2.814619 2.975137 11 H 2.281179 2.320853 2.445489 3.462320 4.048895 12 C 2.595967 2.727657 3.406510 2.927848 3.608331 13 H 3.180684 2.935851 4.015853 3.662791 4.491173 14 C 3.062166 3.403604 3.966362 2.708180 3.220884 15 H 4.030579 4.219725 4.989885 3.581086 4.108639 16 H 3.298029 3.921630 4.030281 2.738240 2.876582 6 7 8 9 10 6 C 0.000000 7 H 1.076348 0.000000 8 H 1.074990 1.803939 0.000000 9 C 3.184793 4.113512 3.448792 0.000000 10 H 3.573827 4.343869 4.101885 1.079450 0.000000 11 H 4.069999 5.065340 4.148450 1.079777 1.786539 12 C 2.828992 3.654541 2.922972 1.432960 2.144282 13 H 3.379072 4.233798 3.122504 2.151401 3.051734 14 C 2.200110 2.695370 2.560168 2.419438 2.747037 15 H 2.732456 2.975398 2.873449 3.394567 3.776390 16 H 2.504666 2.759785 3.205471 2.688897 2.582088 11 12 13 14 15 11 H 0.000000 12 C 2.139266 0.000000 13 H 2.424110 1.075541 0.000000 14 C 3.362704 1.362123 2.101250 0.000000 15 H 4.238496 2.106512 2.430523 1.077460 0.000000 16 H 3.731161 2.083819 3.021360 1.067396 1.775212 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 -0.406279 -1.401388 0.211327 2 1 0 -0.233800 -1.460191 1.276362 3 1 0 -0.385936 -2.389275 -0.224294 4 6 0 -1.352941 -0.448562 -0.277530 5 1 0 -1.722093 -0.569870 -1.280487 6 6 0 -1.444104 0.779848 0.296200 7 1 0 -2.121956 1.507657 -0.115306 8 1 0 -1.307890 0.862004 1.359356 9 6 0 1.238509 -0.863201 -0.200672 10 1 0 1.219191 -1.017251 -1.268899 11 1 0 1.865630 -1.588811 0.295439 12 6 0 1.369740 0.491628 0.247203 13 1 0 1.804336 0.652105 1.217852 14 6 0 0.568155 1.460268 -0.276797 15 1 0 0.685876 2.475605 0.064015 16 1 0 0.358162 1.416459 -1.322415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6550291 3.9666926 2.4494805 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7433988373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998608 -0.000891 0.000761 -0.052737 Ang= -6.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724655. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623840591 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0014 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 0.024389769 -0.024523917 0.022313314 2 1 -0.006818351 0.005178740 -0.013818054 3 1 -0.004715649 0.003915171 -0.007606898 4 6 -0.013854037 -0.000545168 0.009446307 5 1 0.001978404 0.000270188 -0.001236334 6 6 0.006495135 0.008758527 -0.041449986 7 1 -0.000035502 -0.000226523 0.008115898 8 1 -0.000285764 -0.002166455 0.011821619 9 6 0.004638070 0.020115063 -0.015688346 10 1 0.000382934 -0.002579117 0.006945664 11 1 0.000116915 0.001131153 0.003067276 12 6 -0.021145109 -0.001763635 -0.013977857 13 1 0.000244730 -0.000698728 0.000990066 14 6 0.014822202 -0.012136116 0.053055454 15 1 -0.003694409 -0.002790417 -0.011433088 16 1 -0.002519339 0.008061235 -0.010545035 ------------------------------------------------------------------- Cartesian Forces: Max 0.053055454 RMS 0.013911883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029773592 RMS 0.011744806 Search for a saddle point. Step number 10 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.49332 -0.00712 0.01250 0.01686 0.01932 Eigenvalues --- 0.02136 0.02917 0.03095 0.03465 0.04981 Eigenvalues --- 0.05631 0.08610 0.09407 0.09792 0.11968 Eigenvalues --- 0.12468 0.13242 0.13949 0.14506 0.15337 Eigenvalues --- 0.15947 0.16975 0.21263 0.22260 0.31522 Eigenvalues --- 0.35209 0.38618 0.39088 0.39422 0.39506 Eigenvalues --- 0.39683 0.40233 0.40348 0.40377 0.40551 Eigenvalues --- 0.41155 0.46962 0.53575 0.55513 0.83006 Eigenvalues --- 1.28828 2.89774 Eigenvectors required to have negative eigenvalues: D11 R3 R11 R8 D15 1 -0.28702 -0.27957 -0.26979 -0.24473 -0.24056 R13 R5 D22 D14 D3 1 0.22120 0.21406 0.19672 -0.19589 0.17950 RFO step: Lambda0=7.211446783D-03 Lambda=-1.28811932D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.09741911 RMS(Int)= 0.00419523 Iteration 2 RMS(Cart)= 0.00855883 RMS(Int)= 0.00050516 Iteration 3 RMS(Cart)= 0.00003817 RMS(Int)= 0.00050466 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04187 -0.00080 0.00000 -0.00496 -0.00496 2.03691 R2 2.04064 -0.00067 0.00000 -0.00576 -0.00576 2.03488 R3 2.70107 0.01901 0.00000 -0.03542 -0.03542 2.66565 R4 2.03259 0.00028 0.00000 0.00196 0.00196 2.03455 R5 2.56785 -0.00764 0.00000 0.02758 0.02758 2.59543 R6 2.03400 -0.00046 0.00000 0.00034 0.00034 2.03434 R7 2.03144 -0.00118 0.00000 -0.00077 -0.00077 2.03067 R8 4.73313 0.01314 0.00000 0.19330 0.19330 4.92643 R9 2.03987 0.00005 0.00000 -0.00336 -0.00336 2.03650 R10 2.04048 -0.00065 0.00000 -0.00172 -0.00172 2.03877 R11 2.70790 0.01409 0.00000 -0.03448 -0.03448 2.67342 R12 2.03248 0.00070 0.00000 0.00041 0.00041 2.03289 R13 2.57404 -0.02182 0.00000 0.02777 0.02777 2.60181 R14 2.03610 0.00002 0.00000 0.00165 0.00165 2.03775 R15 2.01709 -0.00636 0.00000 0.00706 0.00706 2.02415 A1 1.92286 0.00788 0.00000 0.06575 0.06501 1.98786 A2 2.07044 -0.01559 0.00000 -0.06220 -0.06276 2.00768 A3 2.07641 -0.00877 0.00000 -0.03084 -0.03139 2.04502 A4 2.06127 0.00516 0.00000 -0.00115 -0.00245 2.05882 A5 2.09746 -0.00882 0.00000 0.00630 0.00528 2.10274 A6 2.06307 0.00503 0.00000 -0.03319 -0.03407 2.02900 A7 2.08530 0.01494 0.00000 -0.00198 -0.00181 2.08349 A8 2.06935 -0.00921 0.00000 0.02058 0.01987 2.08922 A9 1.47931 0.00410 0.00000 0.04678 0.04614 1.52545 A10 1.98912 0.00116 0.00000 0.00986 0.00879 1.99791 A11 1.60503 -0.01080 0.00000 -0.10492 -0.10525 1.49978 A12 2.12766 -0.00148 0.00000 0.00405 0.00283 2.13049 A13 1.94891 0.00014 0.00000 0.01917 0.01823 1.96714 A14 2.03294 -0.00733 0.00000 0.00932 0.00859 2.04154 A15 2.02480 -0.00045 0.00000 0.02303 0.02230 2.04710 A16 2.04896 0.01406 0.00000 0.01841 0.01841 2.06737 A17 2.09234 -0.02626 0.00000 -0.00691 -0.00691 2.08543 A18 2.07015 0.01161 0.00000 -0.00972 -0.00972 2.06043 A19 2.07618 0.02003 0.00000 0.01663 0.01623 2.09241 A20 2.05266 -0.02468 0.00000 0.02015 0.01971 2.07237 A21 1.94984 0.01698 0.00000 -0.00525 -0.00582 1.94402 A22 1.06893 -0.00628 0.00000 -0.14549 -0.14549 0.92344 D1 -2.85217 0.01568 0.00000 -0.04211 -0.04263 -2.89480 D2 0.66505 0.01049 0.00000 0.04735 0.04743 0.71247 D3 -0.43144 -0.00526 0.00000 -0.05610 -0.05618 -0.48762 D4 3.08577 -0.01045 0.00000 0.03336 0.03388 3.11965 D5 3.08251 0.00026 0.00000 -0.05034 -0.05011 3.03239 D6 -0.63429 0.01348 0.00000 0.00627 0.00626 -0.62804 D7 1.52409 0.01186 0.00000 0.04393 0.04477 1.56886 D8 0.31692 -0.00496 0.00000 0.03243 0.03196 0.34888 D9 2.88331 0.00827 0.00000 0.08905 0.08833 2.97164 D10 -1.24149 0.00664 0.00000 0.12671 0.12684 -1.11465 D11 -2.03846 0.02491 0.00000 -0.03300 -0.03356 -2.07202 D12 2.16032 0.00903 0.00000 -0.03945 -0.03836 2.12196 D13 0.06578 0.01616 0.00000 0.02418 0.02365 0.08944 D14 -2.69409 0.00663 0.00000 -0.15130 -0.15156 -2.84565 D15 0.85056 0.00526 0.00000 -0.15393 -0.15421 0.69635 D16 -0.34507 -0.00229 0.00000 -0.08205 -0.08177 -0.42684 D17 -3.08361 -0.00366 0.00000 -0.08468 -0.08442 3.11516 D18 -3.13163 -0.00698 0.00000 -0.06768 -0.06787 3.08369 D19 -0.68729 0.01758 0.00000 -0.02298 -0.02281 -0.71009 D20 0.41786 -0.00879 0.00000 -0.07676 -0.07693 0.34093 D21 2.86220 0.01577 0.00000 -0.03206 -0.03187 2.83033 D22 1.85394 -0.02977 0.00000 0.00581 0.00591 1.85985 D23 -1.93712 -0.00423 0.00000 0.05490 0.05480 -1.88232 Item Value Threshold Converged? Maximum Force 0.029774 0.000450 NO RMS Force 0.011745 0.000300 NO Maximum Displacement 0.256951 0.001800 NO RMS Displacement 0.098857 0.001200 NO Predicted change in Energy=-3.625745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.943951 -0.539505 3.886444 2 1 0 -2.974942 -1.547701 3.506421 3 1 0 -2.046330 -0.003527 3.628510 4 6 0 -4.162121 0.166983 3.804376 5 1 0 -4.137704 1.233707 3.948080 6 6 0 -5.350631 -0.457874 4.093070 7 1 0 -6.257749 0.121007 4.123777 8 1 0 -5.489385 -1.488827 3.823605 9 6 0 -2.722290 -0.884105 5.708237 10 1 0 -2.518589 0.117789 6.048957 11 1 0 -1.842271 -1.508169 5.699829 12 6 0 -3.932602 -1.475284 6.140753 13 1 0 -4.040194 -2.542404 6.057460 14 6 0 -5.076796 -0.711721 6.199264 15 1 0 -6.013691 -1.168035 6.476404 16 1 0 -5.007752 0.292262 6.566112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077886 0.000000 3 H 1.076813 1.806018 0.000000 4 C 1.410602 2.106731 2.129923 0.000000 5 H 2.138487 3.046853 2.450861 1.076637 0.000000 6 C 2.416912 2.678765 3.367588 1.373443 2.086542 7 H 3.387308 3.733971 4.242269 2.120327 2.400742 8 H 2.717424 2.535053 3.754837 2.122194 3.042158 9 C 1.867301 2.313480 2.357457 2.608177 3.096237 10 H 2.299877 3.073533 2.469071 2.782402 2.877585 11 H 2.332460 2.468915 2.568257 3.432285 3.981899 12 C 2.633443 2.803937 3.469215 2.865026 3.491205 13 H 3.150660 2.938025 4.039948 3.525908 4.326431 14 C 3.150844 3.516825 4.036587 2.710025 3.120002 15 H 4.065248 4.266022 5.020610 3.514302 3.959812 16 H 3.483064 4.108467 4.181748 2.891016 2.915029 6 7 8 9 10 6 C 0.000000 7 H 1.076526 0.000000 8 H 1.074583 1.808881 0.000000 9 C 3.114260 4.002529 3.402108 0.000000 10 H 3.489605 4.205669 4.044631 1.077671 0.000000 11 H 3.999173 4.963325 4.101466 1.078869 1.795281 12 C 2.690527 3.467368 2.791582 1.414715 2.132074 13 H 3.149816 3.968682 2.863614 2.146807 3.064633 14 C 2.139036 2.528978 2.533353 2.411332 2.693530 15 H 2.573764 2.693706 2.723077 3.391757 3.748572 16 H 2.606954 2.748968 3.305389 2.709821 2.548299 11 12 13 14 15 11 H 0.000000 12 C 2.136582 0.000000 13 H 2.455281 1.075759 0.000000 14 C 3.368370 1.376819 2.108566 0.000000 15 H 4.256701 2.130256 2.441125 1.078333 0.000000 16 H 3.743297 2.112131 3.038129 1.071134 1.775508 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 -1.207968 -0.940072 0.196286 2 1 0 -1.186709 -1.028951 1.270290 3 1 0 -1.777220 -1.711465 -0.294053 4 6 0 -1.352849 0.375751 -0.290967 5 1 0 -1.611546 0.504384 -1.328115 6 6 0 -0.678451 1.415818 0.300467 7 1 0 -0.721096 2.394563 -0.145795 8 1 0 -0.530784 1.417948 1.364853 9 6 0 0.557542 -1.397788 -0.204069 10 1 0 0.475948 -1.475548 -1.275830 11 1 0 0.641233 -2.359273 0.278115 12 6 0 1.355258 -0.345700 0.304043 13 1 0 1.682385 -0.398854 1.327479 14 6 0 1.307532 0.892057 -0.297046 15 1 0 1.871558 1.712563 0.117015 16 1 0 1.269854 0.944238 -1.366245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5844093 4.0620740 2.4938371 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0945774987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.953789 -0.003694 0.012146 0.300208 Ang= -34.97 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724809. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620671509 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004989596 -0.013641266 0.014179385 2 1 0.003856538 0.000868303 -0.002694813 3 1 0.000993994 -0.001763651 -0.000799802 4 6 -0.023551034 0.005685922 0.011367601 5 1 0.002068672 0.000961678 -0.004837707 6 6 0.006042972 0.016207037 -0.024834890 7 1 0.000429066 -0.000781701 0.001467898 8 1 0.000724735 -0.001166650 0.007560237 9 6 0.009839343 0.007354587 -0.018224583 10 1 0.000453396 -0.001383542 0.003538014 11 1 -0.000140005 0.000906473 0.002783798 12 6 -0.020959966 0.004645694 -0.001395939 13 1 0.001528034 -0.000241481 0.000423588 14 6 0.012381926 -0.023337537 0.031502494 15 1 0.000630259 -0.002784065 -0.005944699 16 1 0.000712474 0.008470199 -0.014090581 ------------------------------------------------------------------- Cartesian Forces: Max 0.031502494 RMS 0.010346857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027086143 RMS 0.009536077 Search for a saddle point. Step number 11 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.47521 0.00386 0.01410 0.01721 0.02013 Eigenvalues --- 0.02452 0.02993 0.03108 0.03703 0.05244 Eigenvalues --- 0.05661 0.08820 0.09579 0.09802 0.11932 Eigenvalues --- 0.12465 0.13134 0.14271 0.14456 0.15247 Eigenvalues --- 0.16076 0.17289 0.21290 0.23431 0.32232 Eigenvalues --- 0.35646 0.38644 0.39094 0.39432 0.39512 Eigenvalues --- 0.39790 0.40250 0.40348 0.40378 0.40551 Eigenvalues --- 0.41389 0.47300 0.53631 0.55566 0.83114 Eigenvalues --- 1.31303 2.91713 Eigenvectors required to have negative eigenvalues: R8 D11 R3 R11 D15 1 0.29532 0.28306 0.27151 0.26348 0.21766 R13 R5 D3 D22 D9 1 -0.21490 -0.20672 -0.19618 -0.19315 0.18863 RFO step: Lambda0=5.763565564D-03 Lambda=-1.36179225D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.811 Iteration 1 RMS(Cart)= 0.06462491 RMS(Int)= 0.00696855 Iteration 2 RMS(Cart)= 0.01016896 RMS(Int)= 0.00047986 Iteration 3 RMS(Cart)= 0.00001223 RMS(Int)= 0.00047976 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03691 0.00003 0.00000 0.00022 0.00022 2.03712 R2 2.03488 0.00014 0.00000 -0.00004 -0.00004 2.03484 R3 2.66565 0.01640 0.00000 0.00345 0.00345 2.66910 R4 2.03455 0.00035 0.00000 -0.00185 -0.00185 2.03270 R5 2.59543 -0.01728 0.00000 -0.00596 -0.00596 2.58947 R6 2.03434 -0.00074 0.00000 -0.00126 -0.00126 2.03308 R7 2.03067 -0.00087 0.00000 0.00102 0.00102 2.03169 R8 4.92643 -0.00258 0.00000 -0.24712 -0.24712 4.67931 R9 2.03650 -0.00008 0.00000 0.00028 0.00028 2.03678 R10 2.03877 -0.00066 0.00000 -0.00172 -0.00172 2.03705 R11 2.67342 0.01520 0.00000 0.00080 0.00080 2.67422 R12 2.03289 0.00005 0.00000 -0.00015 -0.00015 2.03274 R13 2.60181 -0.01342 0.00000 -0.00787 -0.00787 2.59395 R14 2.03775 -0.00090 0.00000 -0.00213 -0.00213 2.03562 R15 2.02415 0.00933 0.00000 0.00067 0.00067 2.02482 A1 1.98786 -0.00406 0.00000 -0.00554 -0.00558 1.98228 A2 2.00768 0.00305 0.00000 0.00594 0.00590 2.01359 A3 2.04502 0.00069 0.00000 0.00815 0.00812 2.05314 A4 2.05882 0.00517 0.00000 0.01340 0.01150 2.07032 A5 2.10274 -0.01920 0.00000 -0.00977 -0.01144 2.09130 A6 2.02900 0.01166 0.00000 0.04005 0.03849 2.06749 A7 2.08349 0.01024 0.00000 0.00789 0.00813 2.09162 A8 2.08922 -0.00062 0.00000 -0.01074 -0.01090 2.07832 A9 1.52545 -0.02709 0.00000 -0.03525 -0.03549 1.48997 A10 1.99791 -0.00174 0.00000 -0.00639 -0.00668 1.99123 A11 1.49978 0.01543 0.00000 0.05826 0.05817 1.55795 A12 2.13049 0.00070 0.00000 0.00238 0.00183 2.13232 A13 1.96714 -0.00024 0.00000 0.01181 0.01160 1.97875 A14 2.04154 -0.00301 0.00000 0.00121 0.00105 2.04258 A15 2.04710 -0.00085 0.00000 0.00972 0.00956 2.05666 A16 2.06737 0.00041 0.00000 -0.00350 -0.00365 2.06372 A17 2.08543 -0.00594 0.00000 0.01134 0.01121 2.09664 A18 2.06043 0.00428 0.00000 0.00254 0.00241 2.06284 A19 2.09241 0.00632 0.00000 -0.00119 -0.00212 2.09029 A20 2.07237 -0.00237 0.00000 0.02557 0.02478 2.09715 A21 1.94402 0.00344 0.00000 0.01635 0.01552 1.95954 A22 0.92344 0.01703 0.00000 0.14069 0.14069 1.06413 D1 -2.89480 0.00106 0.00000 0.06126 0.06095 -2.83385 D2 0.71247 0.00340 0.00000 -0.05253 -0.05225 0.66022 D3 -0.48762 -0.00103 0.00000 0.06982 0.06954 -0.41809 D4 3.11965 0.00132 0.00000 -0.04397 -0.04366 3.07599 D5 3.03239 -0.01061 0.00000 0.07081 0.07114 3.10353 D6 -0.62804 0.00571 0.00000 0.04925 0.04943 -0.57861 D7 1.56886 -0.01184 0.00000 0.02463 0.02525 1.59410 D8 0.34888 -0.00684 0.00000 -0.03460 -0.03503 0.31386 D9 2.97164 0.00949 0.00000 -0.05616 -0.05674 2.91490 D10 -1.11465 -0.00806 0.00000 -0.08078 -0.08092 -1.19557 D11 -2.07202 0.02348 0.00000 0.00140 0.00111 -2.07091 D12 2.12196 0.01169 0.00000 -0.00493 -0.00444 2.11753 D13 0.08944 0.00337 0.00000 -0.03652 -0.03671 0.05272 D14 -2.84565 0.00196 0.00000 0.05755 0.05748 -2.78817 D15 0.69635 0.00438 0.00000 0.02869 0.02864 0.72499 D16 -0.42684 -0.00371 0.00000 0.09316 0.09320 -0.33364 D17 3.11516 -0.00129 0.00000 0.06429 0.06436 -3.10366 D18 3.08369 -0.01115 0.00000 0.05441 0.05443 3.13811 D19 -0.71009 0.00232 0.00000 0.12801 0.12807 -0.58202 D20 0.34093 -0.00787 0.00000 0.02703 0.02698 0.36790 D21 2.83033 0.00560 0.00000 0.10064 0.10062 2.93095 D22 1.85985 -0.02652 0.00000 -0.05448 -0.05489 1.80497 D23 -1.88232 -0.01287 0.00000 0.00669 0.00709 -1.87523 Item Value Threshold Converged? Maximum Force 0.027086 0.000450 NO RMS Force 0.009536 0.000300 NO Maximum Displacement 0.269318 0.001800 NO RMS Displacement 0.062869 0.001200 NO Predicted change in Energy=-4.885658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963141 -0.506616 3.902718 2 1 0 -3.001737 -1.520047 3.537269 3 1 0 -2.058641 0.013228 3.636039 4 6 0 -4.177574 0.210600 3.827184 5 1 0 -4.147642 1.283479 3.898452 6 6 0 -5.363038 -0.427888 4.081543 7 1 0 -6.285083 0.125986 4.058585 8 1 0 -5.466633 -1.463836 3.813266 9 6 0 -2.708571 -0.923047 5.724568 10 1 0 -2.492058 0.080384 6.053107 11 1 0 -1.836971 -1.555723 5.679510 12 6 0 -3.920844 -1.499136 6.173039 13 1 0 -4.014475 -2.570485 6.149906 14 6 0 -5.069502 -0.748371 6.206565 15 1 0 -5.989739 -1.193737 6.545952 16 1 0 -5.021347 0.299803 6.423596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078000 0.000000 3 H 1.076790 1.802809 0.000000 4 C 1.412428 2.112293 2.136672 0.000000 5 H 2.146510 3.050133 2.458927 1.075660 0.000000 6 C 2.407837 2.657967 3.363346 1.370289 2.107009 7 H 3.385229 3.709657 4.249008 2.121863 2.435998 8 H 2.681742 2.480936 3.718539 2.113197 3.048726 9 C 1.886096 2.286183 2.379280 2.653901 3.205368 10 H 2.278303 3.024996 2.456539 2.795112 2.971689 11 H 2.350718 2.438678 2.585831 3.468347 4.070926 12 C 2.656435 2.791501 3.491621 2.914128 3.601129 13 H 3.227184 2.992479 4.101267 3.627131 4.465403 14 C 3.130960 3.463564 4.031491 2.715993 3.210238 15 H 4.076655 4.252859 5.037647 3.556375 4.066839 16 H 3.352812 3.965042 4.078017 2.731531 2.847337 6 7 8 9 10 6 C 0.000000 7 H 1.075858 0.000000 8 H 1.075124 1.804876 0.000000 9 C 3.160840 4.082574 3.398887 0.000000 10 H 3.519650 4.285701 4.031079 1.077817 0.000000 11 H 4.032203 5.024067 4.082371 1.077959 1.801544 12 C 2.757146 3.563925 2.821212 1.415137 2.133236 13 H 3.269171 4.098810 2.965354 2.144843 3.058469 14 C 2.169008 2.618388 2.529324 2.415953 2.711752 15 H 2.655672 2.831234 2.795382 3.393230 3.755004 16 H 2.476186 2.687102 3.181591 2.707939 2.565678 11 12 13 14 15 11 H 0.000000 12 C 2.142266 0.000000 13 H 2.447966 1.075682 0.000000 14 C 3.373257 1.372657 2.106275 0.000000 15 H 4.257610 2.124302 2.440073 1.077205 0.000000 16 H 3.759905 2.123691 3.054054 1.071489 1.784213 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 -0.830352 -1.267459 0.199896 2 1 0 -0.732541 -1.327746 1.271756 3 1 0 -1.126043 -2.195858 -0.258493 4 6 0 -1.417858 -0.079416 -0.288307 5 1 0 -1.803664 -0.070233 -1.292356 6 6 0 -1.132973 1.118619 0.312727 7 1 0 -1.552441 2.027953 -0.080502 8 1 0 -0.950918 1.141523 1.372077 9 6 0 1.009480 -1.148553 -0.197900 10 1 0 0.914861 -1.270145 -1.264649 11 1 0 1.392922 -2.024366 0.300014 12 6 0 1.435548 0.117263 0.269848 13 1 0 1.852094 0.180380 1.259594 14 6 0 0.942423 1.264287 -0.300547 15 1 0 1.268334 2.224773 0.062248 16 1 0 0.699788 1.285271 -1.343991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6136324 3.9565233 2.4494002 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2062505175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985829 0.000310 -0.009834 -0.167463 Ang= 19.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724699. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623293715 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008219429 -0.019365322 0.016506036 2 1 0.002445017 0.002361993 -0.005952435 3 1 0.000617895 -0.001075548 -0.000048987 4 6 -0.019982765 -0.000430560 0.007253538 5 1 0.000622249 0.000218633 -0.000920167 6 6 0.006702971 0.010486612 -0.028459227 7 1 0.000257013 0.000195469 0.005304904 8 1 0.000370734 -0.000293124 0.007414508 9 6 0.007136854 0.017981395 -0.023920977 10 1 0.001860499 -0.003168778 0.006289360 11 1 -0.000031222 0.000937093 0.003688548 12 6 -0.021199968 0.004448014 -0.005787838 13 1 0.000690365 -0.000136078 0.001302715 14 6 0.011715604 -0.011840491 0.030353835 15 1 -0.001139996 -0.002401857 -0.007923342 16 1 0.001715320 0.002082550 -0.005100470 ------------------------------------------------------------------- Cartesian Forces: Max 0.030353835 RMS 0.010293710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038382670 RMS 0.013381978 Search for a saddle point. Step number 12 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.34389 0.00023 0.01150 0.01555 0.01811 Eigenvalues --- 0.02069 0.02927 0.03123 0.03284 0.04680 Eigenvalues --- 0.05838 0.08732 0.09003 0.09779 0.10931 Eigenvalues --- 0.12395 0.13351 0.13523 0.14742 0.15378 Eigenvalues --- 0.15977 0.17389 0.21276 0.23858 0.32205 Eigenvalues --- 0.35925 0.38644 0.39100 0.39436 0.39515 Eigenvalues --- 0.39863 0.40258 0.40351 0.40382 0.40553 Eigenvalues --- 0.41370 0.47372 0.53528 0.55572 0.84621 Eigenvalues --- 1.36868 2.94595 Eigenvectors required to have negative eigenvalues: D22 D9 R3 A22 D11 1 -0.29563 0.25203 0.24760 0.24177 0.23396 R11 A19 D6 D19 D21 1 0.23221 0.22938 0.21161 0.21031 0.20845 RFO step: Lambda0=1.278962135D-02 Lambda=-1.07794187D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07867473 RMS(Int)= 0.00607005 Iteration 2 RMS(Cart)= 0.00613992 RMS(Int)= 0.00343213 Iteration 3 RMS(Cart)= 0.00007210 RMS(Int)= 0.00343186 Iteration 4 RMS(Cart)= 0.00000158 RMS(Int)= 0.00343186 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00343186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03712 -0.00029 0.00000 0.00577 0.00577 2.04290 R2 2.03484 0.00001 0.00000 0.00546 0.00546 2.04030 R3 2.66910 0.01944 0.00000 0.02589 0.02589 2.69499 R4 2.03270 0.00017 0.00000 0.00130 0.00130 2.03400 R5 2.58947 -0.01864 0.00000 -0.00775 -0.00775 2.58172 R6 2.03308 -0.00023 0.00000 0.00123 0.00123 2.03431 R7 2.03169 -0.00160 0.00000 0.00286 0.00286 2.03455 R8 4.67931 0.00139 0.00000 0.17423 0.17423 4.85354 R9 2.03678 -0.00066 0.00000 0.00623 0.00623 2.04301 R10 2.03705 -0.00073 0.00000 0.00412 0.00412 2.04117 R11 2.67422 0.01851 0.00000 0.03022 0.03022 2.70444 R12 2.03274 0.00005 0.00000 -0.00016 -0.00016 2.03258 R13 2.59395 -0.02018 0.00000 0.00142 0.00142 2.59537 R14 2.03562 -0.00053 0.00000 0.00364 0.00364 2.03927 R15 2.02482 -0.00646 0.00000 -0.00136 -0.00136 2.02346 A1 1.98228 -0.00275 0.00000 -0.03434 -0.03467 1.94761 A2 2.01359 -0.00051 0.00000 0.01250 0.01226 2.02585 A3 2.05314 0.00038 0.00000 -0.01212 -0.01236 2.04077 A4 2.07032 0.00916 0.00000 -0.01476 -0.01495 2.05537 A5 2.09130 -0.02090 0.00000 0.02783 0.02767 2.11896 A6 2.06749 0.00968 0.00000 -0.00345 -0.00359 2.06390 A7 2.09162 0.01845 0.00000 -0.02794 -0.02854 2.06308 A8 2.07832 -0.00740 0.00000 0.00731 0.00667 2.08499 A9 1.48997 -0.02854 0.00000 -0.00326 -0.00317 1.48679 A10 1.99123 -0.00103 0.00000 -0.01386 -0.01494 1.97629 A11 1.55795 0.01049 0.00000 0.03199 0.03202 1.58997 A12 2.13232 0.00528 0.00000 0.03047 0.03033 2.16265 A13 1.97875 -0.00076 0.00000 -0.04019 -0.04668 1.93207 A14 2.04258 -0.00378 0.00000 -0.05501 -0.05946 1.98312 A15 2.05666 -0.00169 0.00000 -0.01935 -0.02367 2.03299 A16 2.06372 0.00866 0.00000 -0.00154 -0.00155 2.06217 A17 2.09664 -0.01986 0.00000 -0.01782 -0.01785 2.07879 A18 2.06284 0.00945 0.00000 0.01492 0.01487 2.07771 A19 2.09029 0.02018 0.00000 -0.08951 -0.10098 1.98931 A20 2.09715 -0.02575 0.00000 -0.03597 -0.04691 2.05023 A21 1.95954 0.01343 0.00000 -0.01517 -0.03105 1.92849 A22 1.06413 -0.02680 0.00000 -0.05140 -0.05140 1.01273 D1 -2.83385 0.00325 0.00000 0.06952 0.06935 -2.76450 D2 0.66022 0.00768 0.00000 0.04011 0.04007 0.70030 D3 -0.41809 -0.00168 0.00000 0.01100 0.01104 -0.40705 D4 3.07599 0.00275 0.00000 -0.01840 -0.01824 3.05775 D5 3.10353 -0.01242 0.00000 -0.01281 -0.01304 3.09049 D6 -0.57861 0.00766 0.00000 -0.08722 -0.08700 -0.66561 D7 1.59410 -0.00588 0.00000 -0.05124 -0.05107 1.54303 D8 0.31386 -0.00792 0.00000 -0.03989 -0.04023 0.27363 D9 2.91490 0.01217 0.00000 -0.11430 -0.11419 2.80071 D10 -1.19557 -0.00137 0.00000 -0.07833 -0.07826 -1.27383 D11 -2.07091 0.03790 0.00000 -0.02584 -0.02591 -2.09682 D12 2.11753 0.01865 0.00000 0.00527 0.00560 2.12312 D13 0.05272 0.01077 0.00000 -0.01027 -0.01053 0.04219 D14 -2.78817 0.00469 0.00000 0.20149 0.19937 -2.58880 D15 0.72499 0.00775 0.00000 0.21145 0.20924 0.93423 D16 -0.33364 -0.00465 0.00000 0.01961 0.02182 -0.31182 D17 -3.10366 -0.00159 0.00000 0.02957 0.03168 -3.07198 D18 3.13811 -0.01281 0.00000 0.10502 0.09996 -3.04511 D19 -0.58202 0.00675 0.00000 -0.17230 -0.16731 -0.74934 D20 0.36790 -0.00958 0.00000 0.11841 0.11343 0.48133 D21 2.93095 0.00997 0.00000 -0.15891 -0.15385 2.77711 D22 1.80497 -0.03838 0.00000 0.07402 0.07367 1.87864 D23 -1.87523 -0.01688 0.00000 -0.20658 -0.20623 -2.08146 Item Value Threshold Converged? Maximum Force 0.038383 0.000450 NO RMS Force 0.013382 0.000300 NO Maximum Displacement 0.264967 0.001800 NO RMS Displacement 0.079149 0.001200 NO Predicted change in Energy=-1.960200D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.945741 -0.468415 3.897198 2 1 0 -2.922449 -1.481827 3.521521 3 1 0 -2.063011 0.082476 3.609076 4 6 0 -4.194881 0.211279 3.789914 5 1 0 -4.183585 1.287362 3.810802 6 6 0 -5.376754 -0.427968 4.036902 7 1 0 -6.285894 0.146395 3.987470 8 1 0 -5.502184 -1.449663 3.721380 9 6 0 -2.727578 -0.947988 5.695556 10 1 0 -2.468103 0.006789 6.131312 11 1 0 -1.868920 -1.602855 5.671891 12 6 0 -3.940256 -1.504183 6.213429 13 1 0 -4.023759 -2.575024 6.270286 14 6 0 -5.085425 -0.746304 6.191958 15 1 0 -5.926278 -1.208099 6.686166 16 1 0 -5.002177 0.282622 6.476439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081055 0.000000 3 H 1.079679 1.786993 0.000000 4 C 1.426129 2.134883 2.143400 0.000000 5 H 2.149995 3.056560 2.447301 1.076345 0.000000 6 C 2.435361 2.720266 3.380013 1.366186 2.101698 7 H 3.397464 3.765764 4.240284 2.101327 2.398483 8 H 2.743932 2.587665 3.766693 2.114821 3.039409 9 C 1.873948 2.247084 2.420105 2.669897 3.266351 10 H 2.333500 3.038654 2.555681 2.916457 3.157137 11 H 2.365593 2.397636 2.670808 3.499001 4.144235 12 C 2.725216 2.877985 3.581088 2.980112 3.691145 13 H 3.351339 3.156528 4.241330 3.734302 4.581772 14 C 3.149825 3.514355 4.061176 2.734931 3.258684 15 H 4.148383 4.371829 5.104792 3.660689 4.187126 16 H 3.383116 4.021205 4.111026 2.806107 2.963987 6 7 8 9 10 6 C 0.000000 7 H 1.076509 0.000000 8 H 1.076637 1.797890 0.000000 9 C 3.168547 4.095955 3.442018 0.000000 10 H 3.610515 4.380762 4.139405 1.081115 0.000000 11 H 4.044558 5.040516 4.126568 1.080140 1.777931 12 C 2.821176 3.630608 2.941581 1.431129 2.111164 13 H 3.380599 4.211250 3.154219 2.158158 3.017473 14 C 2.197834 2.664170 2.602337 2.417961 2.724189 15 H 2.815880 3.040878 3.004691 3.358667 3.707127 16 H 2.568383 2.803829 3.292594 2.701478 2.572301 11 12 13 14 15 11 H 0.000000 12 C 2.143229 0.000000 13 H 2.438549 1.075596 0.000000 14 C 3.368984 1.373410 2.116008 0.000000 15 H 4.200802 2.062869 2.379290 1.079134 0.000000 16 H 3.744278 2.095119 3.027531 1.070770 1.766408 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 -0.910649 -1.239455 0.163118 2 1 0 -0.819009 -1.366245 1.232794 3 1 0 -1.293824 -2.130483 -0.311174 4 6 0 -1.445480 0.007268 -0.276749 5 1 0 -1.878195 0.047765 -1.261451 6 6 0 -1.098580 1.183170 0.326059 7 1 0 -1.495613 2.098574 -0.078010 8 1 0 -0.967520 1.212101 1.394297 9 6 0 0.934322 -1.197655 -0.162483 10 1 0 0.955849 -1.343253 -1.233532 11 1 0 1.293371 -2.078187 0.349816 12 6 0 1.486009 0.054362 0.257312 13 1 0 1.977595 0.097409 1.213030 14 6 0 1.008091 1.215290 -0.299547 15 1 0 1.544127 2.100934 0.005134 16 1 0 0.840941 1.223504 -1.357159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6108741 3.8184437 2.3817605 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3769000170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999630 -0.000356 0.000435 0.027207 Ang= -3.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724488. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614069233 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0021 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 0.002836003 -0.025893716 0.019816173 2 1 -0.001367123 0.004031837 -0.006891801 3 1 -0.000400583 -0.000478492 0.005169035 4 6 -0.011461542 -0.000494510 0.009445252 5 1 0.000704792 -0.000257110 0.001905199 6 6 0.004054124 0.011066287 -0.033433322 7 1 -0.000604756 -0.000510650 0.006603867 8 1 0.002319593 -0.002055670 0.013936973 9 6 0.013224023 0.020732820 -0.010324259 10 1 0.001060244 0.000068149 -0.002926546 11 1 -0.000919864 0.000057036 0.000655369 12 6 -0.013601914 0.005091544 -0.028336209 13 1 -0.000902971 -0.000057098 -0.000603510 14 6 0.018017015 -0.019125907 0.056957147 15 1 -0.011058120 0.000044571 -0.015987952 16 1 -0.001898919 0.007780909 -0.015985418 ------------------------------------------------------------------- Cartesian Forces: Max 0.056957147 RMS 0.013891830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072059494 RMS 0.023156998 Search for a saddle point. Step number 13 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.25783 -0.03973 0.01073 0.01677 0.01855 Eigenvalues --- 0.02033 0.02667 0.03230 0.03673 0.04348 Eigenvalues --- 0.05952 0.08774 0.09696 0.09841 0.11375 Eigenvalues --- 0.12340 0.13303 0.13467 0.14432 0.15453 Eigenvalues --- 0.15996 0.17289 0.21379 0.24572 0.31137 Eigenvalues --- 0.36371 0.38619 0.39137 0.39440 0.39505 Eigenvalues --- 0.40033 0.40268 0.40361 0.40388 0.40565 Eigenvalues --- 0.41827 0.47413 0.53307 0.55597 0.87858 Eigenvalues --- 1.40905 3.00467 Eigenvectors required to have negative eigenvalues: R8 R3 R11 D22 D9 1 0.56908 0.25871 0.24495 -0.22018 0.21712 R5 R13 D5 D2 A19 1 -0.19555 -0.18369 -0.18047 0.16262 0.15892 RFO step: Lambda0=2.332459316D-02 Lambda=-4.13298911D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.05984584 RMS(Int)= 0.00777913 Iteration 2 RMS(Cart)= 0.01584062 RMS(Int)= 0.00053923 Iteration 3 RMS(Cart)= 0.00003494 RMS(Int)= 0.00053905 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04290 -0.00141 0.00000 0.00141 0.00141 2.04431 R2 2.04030 -0.00195 0.00000 0.00098 0.00098 2.04128 R3 2.69499 0.01294 0.00000 -0.00009 -0.00009 2.69490 R4 2.03400 -0.00021 0.00000 0.00069 0.00069 2.03469 R5 2.58172 -0.02451 0.00000 -0.00238 -0.00238 2.57933 R6 2.03431 -0.00006 0.00000 -0.00094 -0.00094 2.03336 R7 2.03455 -0.00240 0.00000 -0.00025 -0.00025 2.03430 R8 4.85354 -0.01111 0.00000 -0.25675 -0.25675 4.59679 R9 2.04301 -0.00086 0.00000 -0.00227 -0.00227 2.04074 R10 2.04117 -0.00078 0.00000 -0.00183 -0.00183 2.03934 R11 2.70444 0.02399 0.00000 -0.00244 -0.00244 2.70200 R12 2.03258 0.00010 0.00000 0.00034 0.00034 2.03292 R13 2.59537 -0.01589 0.00000 -0.01006 -0.01006 2.58531 R14 2.03927 0.00128 0.00000 -0.00542 -0.00542 2.03384 R15 2.02346 -0.00685 0.00000 -0.01898 -0.01898 2.00448 A1 1.94761 0.00068 0.00000 -0.00657 -0.00658 1.94103 A2 2.02585 -0.00636 0.00000 0.00507 0.00506 2.03091 A3 2.04077 0.00313 0.00000 -0.00536 -0.00536 2.03541 A4 2.05537 0.02109 0.00000 -0.00318 -0.00319 2.05218 A5 2.11896 -0.04525 0.00000 0.02273 0.02271 2.14167 A6 2.06390 0.02020 0.00000 -0.01614 -0.01618 2.04773 A7 2.06308 0.03262 0.00000 -0.00403 -0.00435 2.05874 A8 2.08499 -0.00783 0.00000 -0.01186 -0.01193 2.07306 A9 1.48679 -0.06195 0.00000 0.01887 0.01884 1.50563 A10 1.97629 -0.00275 0.00000 0.00658 0.00673 1.98301 A11 1.58997 0.02255 0.00000 0.03052 0.03068 1.62065 A12 2.16265 0.01301 0.00000 -0.03343 -0.03342 2.12923 A13 1.93207 -0.00078 0.00000 0.01370 0.01365 1.94572 A14 1.98312 0.00466 0.00000 -0.00953 -0.00957 1.97355 A15 2.03299 -0.00199 0.00000 -0.01329 -0.01333 2.01966 A16 2.06217 0.01082 0.00000 -0.00002 -0.00005 2.06212 A17 2.07879 -0.02325 0.00000 0.00234 0.00232 2.08111 A18 2.07771 0.01041 0.00000 -0.00659 -0.00661 2.07109 A19 1.98931 0.04357 0.00000 0.04186 0.03949 2.02880 A20 2.05023 -0.02600 0.00000 -0.00955 -0.01157 2.03866 A21 1.92849 0.01026 0.00000 0.06484 0.06251 1.99100 A22 1.01273 -0.06397 0.00000 0.11436 0.11436 1.12709 D1 -2.76450 0.00204 0.00000 -0.02223 -0.02219 -2.78669 D2 0.70030 0.01165 0.00000 -0.03097 -0.03101 0.66929 D3 -0.40705 -0.00078 0.00000 -0.03334 -0.03330 -0.44035 D4 3.05775 0.00883 0.00000 -0.04208 -0.04211 3.01563 D5 3.09049 -0.02217 0.00000 0.02668 0.02663 3.11713 D6 -0.66561 0.01531 0.00000 0.01281 0.01277 -0.65283 D7 1.54303 -0.01134 0.00000 -0.01862 -0.01861 1.52443 D8 0.27363 -0.01260 0.00000 0.01554 0.01554 0.28917 D9 2.80071 0.02489 0.00000 0.00167 0.00168 2.80240 D10 -1.27383 -0.00177 0.00000 -0.02976 -0.02970 -1.30353 D11 -2.09682 0.06463 0.00000 0.03604 0.03630 -2.06052 D12 2.12312 0.03236 0.00000 0.04313 0.04270 2.16582 D13 0.04219 0.01305 0.00000 0.02425 0.02442 0.06661 D14 -2.58880 -0.00340 0.00000 -0.01947 -0.01950 -2.60829 D15 0.93423 -0.00006 0.00000 -0.00592 -0.00593 0.92830 D16 -0.31182 -0.00176 0.00000 -0.02201 -0.02200 -0.33382 D17 -3.07198 0.00157 0.00000 -0.00846 -0.00843 -3.08041 D18 -3.04511 -0.02134 0.00000 -0.03757 -0.03791 -3.08303 D19 -0.74934 0.01449 0.00000 0.09802 0.09838 -0.65096 D20 0.48133 -0.01798 0.00000 -0.02536 -0.02573 0.45560 D21 2.77711 0.01786 0.00000 0.11023 0.11057 2.88767 D22 1.87864 -0.07206 0.00000 -0.03029 -0.03111 1.84752 D23 -2.08146 -0.02153 0.00000 0.09206 0.09288 -1.98858 Item Value Threshold Converged? Maximum Force 0.072059 0.000450 NO RMS Force 0.023157 0.000300 NO Maximum Displacement 0.180395 0.001800 NO RMS Displacement 0.058582 0.001200 NO Predicted change in Energy=-5.596200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.950970 -0.485434 3.888454 2 1 0 -2.951503 -1.512292 3.548067 3 1 0 -2.072708 0.040279 3.543333 4 6 0 -4.190999 0.212829 3.796476 5 1 0 -4.158681 1.289042 3.801596 6 6 0 -5.392186 -0.379218 4.060386 7 1 0 -6.279171 0.225779 3.989437 8 1 0 -5.542728 -1.402145 3.760683 9 6 0 -2.716748 -0.926883 5.719765 10 1 0 -2.503551 0.039779 6.151421 11 1 0 -1.844235 -1.561961 5.722351 12 6 0 -3.915007 -1.516708 6.230366 13 1 0 -3.970016 -2.589786 6.282959 14 6 0 -5.080293 -0.800860 6.193899 15 1 0 -5.940293 -1.268549 6.641124 16 1 0 -5.007908 0.240725 6.380979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081804 0.000000 3 H 1.080198 1.784034 0.000000 4 C 1.426080 2.138714 2.140330 0.000000 5 H 2.148226 3.060886 2.444871 1.076710 0.000000 6 C 2.449567 2.739208 3.385596 1.364924 2.090836 7 H 3.404842 3.780089 4.234118 2.097109 2.379556 8 H 2.752071 2.602265 3.764156 2.106322 3.026507 9 C 1.898272 2.261434 2.467194 2.677947 3.266323 10 H 2.365809 3.063827 2.643435 2.902274 3.133974 11 H 2.397279 2.440496 2.714312 3.516557 4.144174 12 C 2.734491 2.850102 3.610875 2.998548 3.718942 13 H 3.346700 3.110947 4.245300 3.753143 4.608477 14 C 3.154138 3.469626 4.096167 2.750645 3.307593 15 H 4.138419 4.308047 5.125188 3.653291 4.216436 16 H 3.312246 3.915003 4.087519 2.710677 2.910905 6 7 8 9 10 6 C 0.000000 7 H 1.076010 0.000000 8 H 1.076506 1.801337 0.000000 9 C 3.195535 4.124746 3.471318 0.000000 10 H 3.590570 4.354776 4.126908 1.079914 0.000000 11 H 4.092550 5.086026 4.189575 1.079171 1.784480 12 C 2.860901 3.694225 2.960057 1.429836 2.102638 13 H 3.442239 4.303469 3.200905 2.157108 3.013707 14 C 2.197029 2.711263 2.548712 2.413925 2.710733 15 H 2.784159 3.062564 2.910816 3.369997 3.709814 16 H 2.432519 2.708469 3.138631 2.655169 2.522871 11 12 13 14 15 11 H 0.000000 12 C 2.132656 0.000000 13 H 2.426860 1.075774 0.000000 14 C 3.357634 1.368086 2.107346 0.000000 15 H 4.208078 2.081367 2.399154 1.076264 0.000000 16 H 3.700310 2.075014 3.016392 1.060725 1.793022 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 -0.834200 -1.291410 0.200248 2 1 0 -0.688595 -1.377030 1.268783 3 1 0 -1.204399 -2.215511 -0.219059 4 6 0 -1.447638 -0.089460 -0.260960 5 1 0 -1.904392 -0.105175 -1.235861 6 6 0 -1.179926 1.132122 0.285927 7 1 0 -1.669080 1.992228 -0.136855 8 1 0 -1.027884 1.201763 1.349364 9 6 0 1.015367 -1.138815 -0.198817 10 1 0 1.015672 -1.242533 -1.273739 11 1 0 1.454632 -1.999658 0.281396 12 6 0 1.500156 0.132143 0.241724 13 1 0 2.002240 0.182290 1.191823 14 6 0 0.941841 1.273040 -0.266506 15 1 0 1.380247 2.201699 0.055577 16 1 0 0.667955 1.256200 -1.291123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6239637 3.7857270 2.3569408 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1267107755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999509 0.001643 -0.003982 -0.031031 Ang= 3.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724445. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616037402 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0020 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 0.002334816 -0.027265905 0.022721470 2 1 -0.002187429 0.004412889 -0.006614156 3 1 0.000202157 -0.000018919 0.007797427 4 6 -0.012707077 0.002823954 0.009790764 5 1 0.002119444 0.000081682 0.001262941 6 6 0.008507343 0.002220685 -0.039665739 7 1 -0.001246313 -0.000546253 0.009159391 8 1 0.000667034 -0.001403284 0.012139772 9 6 0.011934578 0.020767598 -0.012566888 10 1 0.002987668 0.000701066 -0.004189438 11 1 0.000571999 0.001312340 -0.000753132 12 6 -0.018171248 -0.000899395 -0.030259100 13 1 0.000197451 -0.000319636 0.000714546 14 6 0.018479930 -0.013772671 0.048440101 15 1 -0.008637119 0.001237597 -0.012903988 16 1 -0.005053234 0.010668253 -0.005073971 ------------------------------------------------------------------- Cartesian Forces: Max 0.048440101 RMS 0.013575010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085777324 RMS 0.026870194 Search for a saddle point. Step number 14 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20755 -0.00817 0.01130 0.01715 0.01992 Eigenvalues --- 0.02092 0.02526 0.03031 0.03277 0.04248 Eigenvalues --- 0.05836 0.08826 0.09625 0.09843 0.11746 Eigenvalues --- 0.12790 0.13284 0.13936 0.14459 0.15632 Eigenvalues --- 0.16067 0.17508 0.21410 0.26933 0.30799 Eigenvalues --- 0.37067 0.38610 0.39146 0.39442 0.39504 Eigenvalues --- 0.40173 0.40310 0.40371 0.40458 0.40626 Eigenvalues --- 0.42819 0.47552 0.53728 0.55547 0.93390 Eigenvalues --- 1.46920 3.29666 Eigenvectors required to have negative eigenvalues: R8 R3 A22 R11 A12 1 -0.32104 -0.26653 -0.24773 -0.23992 0.22511 D22 D14 R5 D17 R13 1 0.22103 -0.21308 0.19998 0.19535 0.18599 RFO step: Lambda0=2.004580212D-02 Lambda=-3.16854212D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.06273072 RMS(Int)= 0.00654345 Iteration 2 RMS(Cart)= 0.00995584 RMS(Int)= 0.00030991 Iteration 3 RMS(Cart)= 0.00002651 RMS(Int)= 0.00030941 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04431 -0.00211 0.00000 -0.00524 -0.00524 2.03907 R2 2.04128 -0.00234 0.00000 -0.00319 -0.00319 2.03809 R3 2.69490 0.01304 0.00000 -0.01736 -0.01736 2.67754 R4 2.03469 0.00015 0.00000 -0.00093 -0.00093 2.03376 R5 2.57933 -0.02443 0.00000 0.00835 0.00835 2.58769 R6 2.03336 0.00012 0.00000 0.00110 0.00110 2.03447 R7 2.03430 -0.00214 0.00000 0.00275 0.00275 2.03705 R8 4.59679 -0.01044 0.00000 -0.24342 -0.24342 4.35337 R9 2.04074 -0.00046 0.00000 -0.00170 -0.00170 2.03904 R10 2.03934 -0.00031 0.00000 0.00222 0.00222 2.04156 R11 2.70200 0.02863 0.00000 0.00517 0.00517 2.70717 R12 2.03292 0.00034 0.00000 0.00016 0.00016 2.03308 R13 2.58531 -0.01465 0.00000 0.01017 0.01017 2.59547 R14 2.03384 0.00100 0.00000 0.00080 0.00080 2.03465 R15 2.00448 -0.00734 0.00000 0.00861 0.00861 2.01309 A1 1.94103 0.00130 0.00000 0.00735 0.00733 1.94837 A2 2.03091 -0.00716 0.00000 -0.02203 -0.02204 2.00886 A3 2.03541 0.00491 0.00000 0.00648 0.00647 2.04188 A4 2.05218 0.02258 0.00000 0.02716 0.02683 2.07901 A5 2.14167 -0.05236 0.00000 -0.03203 -0.03236 2.10931 A6 2.04773 0.02503 0.00000 0.01883 0.01847 2.06620 A7 2.05874 0.03697 0.00000 -0.00451 -0.00556 2.05318 A8 2.07306 -0.00522 0.00000 -0.01303 -0.01426 2.05880 A9 1.50563 -0.08137 0.00000 -0.02621 -0.02667 1.47896 A10 1.98301 -0.00486 0.00000 -0.02375 -0.02405 1.95897 A11 1.62065 0.02791 0.00000 -0.04060 -0.04049 1.58016 A12 2.12923 0.01917 0.00000 0.13292 0.13309 2.26232 A13 1.94572 -0.00323 0.00000 -0.01576 -0.01575 1.92997 A14 1.97355 0.00773 0.00000 0.02268 0.02269 1.99624 A15 2.01966 0.00110 0.00000 -0.00405 -0.00404 2.01562 A16 2.06212 0.01094 0.00000 -0.01018 -0.01040 2.05172 A17 2.08111 -0.02769 0.00000 0.02189 0.02170 2.10281 A18 2.07109 0.01359 0.00000 0.00034 0.00017 2.07126 A19 2.02880 0.04553 0.00000 0.00454 0.00444 2.03324 A20 2.03866 -0.02546 0.00000 0.05123 0.05102 2.08968 A21 1.99100 0.00506 0.00000 -0.03318 -0.03356 1.95744 A22 1.12709 -0.07456 0.00000 0.03041 0.03041 1.15749 D1 -2.78669 0.00059 0.00000 0.06455 0.06462 -2.72207 D2 0.66929 0.01287 0.00000 0.00933 0.00925 0.67854 D3 -0.44035 0.00002 0.00000 0.05804 0.05811 -0.38223 D4 3.01563 0.01230 0.00000 0.00282 0.00275 3.01838 D5 3.11713 -0.02828 0.00000 -0.00169 -0.00181 3.11532 D6 -0.65283 0.01482 0.00000 -0.07863 -0.07836 -0.73119 D7 1.52443 -0.01485 0.00000 0.05796 0.05772 1.58215 D8 0.28917 -0.01567 0.00000 -0.05821 -0.05828 0.23089 D9 2.80240 0.02743 0.00000 -0.13516 -0.13483 2.66757 D10 -1.30353 -0.00223 0.00000 0.00143 0.00125 -1.30228 D11 -2.06052 0.06924 0.00000 0.01764 0.01760 -2.04292 D12 2.16582 0.03529 0.00000 0.02081 0.02000 2.18583 D13 0.06661 0.01228 0.00000 0.02496 0.02580 0.09242 D14 -2.60829 -0.00549 0.00000 0.05774 0.05770 -2.55059 D15 0.92830 -0.00005 0.00000 0.02474 0.02479 0.95309 D16 -0.33382 -0.00150 0.00000 0.05314 0.05309 -0.28073 D17 -3.08041 0.00394 0.00000 0.02014 0.02018 -3.06023 D18 -3.08303 -0.02617 0.00000 0.05809 0.05794 -3.02509 D19 -0.65096 0.00990 0.00000 0.07504 0.07534 -0.57562 D20 0.45560 -0.02003 0.00000 0.02727 0.02697 0.48258 D21 2.88767 0.01604 0.00000 0.04422 0.04437 2.93204 D22 1.84752 -0.08578 0.00000 -0.05387 -0.05354 1.79398 D23 -1.98858 -0.03398 0.00000 -0.02322 -0.02354 -2.01212 Item Value Threshold Converged? Maximum Force 0.085777 0.000450 NO RMS Force 0.026870 0.000300 NO Maximum Displacement 0.209686 0.001800 NO RMS Displacement 0.067174 0.001200 NO Predicted change in Energy=-6.343943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963736 -0.496594 3.966506 2 1 0 -2.988061 -1.508636 3.593029 3 1 0 -2.070581 0.021079 3.654294 4 6 0 -4.186649 0.211565 3.863669 5 1 0 -4.168186 1.287269 3.835943 6 6 0 -5.381974 -0.413090 4.100549 7 1 0 -6.277723 0.180201 4.032029 8 1 0 -5.519709 -1.406925 3.706441 9 6 0 -2.706935 -0.920469 5.665632 10 1 0 -2.447312 0.033132 6.098660 11 1 0 -1.848790 -1.576581 5.649753 12 6 0 -3.913133 -1.495571 6.181977 13 1 0 -3.959361 -2.567539 6.260850 14 6 0 -5.088318 -0.784997 6.161138 15 1 0 -5.928925 -1.232020 6.663940 16 1 0 -5.067603 0.273772 6.276888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079030 0.000000 3 H 1.078511 1.784812 0.000000 4 C 1.416891 2.113989 2.134916 0.000000 5 H 2.156366 3.044468 2.456864 1.076220 0.000000 6 C 2.423389 2.681160 3.369416 1.369345 2.105829 7 H 3.383025 3.723811 4.227061 2.098075 2.390438 8 H 2.725680 2.536227 3.733416 2.102683 3.016962 9 C 1.769928 2.172707 2.310182 2.591935 3.218249 10 H 2.256852 2.991261 2.473255 2.837660 3.107113 11 H 2.289716 2.352163 2.565846 3.442840 4.107450 12 C 2.609142 2.749287 3.476262 2.892002 3.648715 13 H 3.247168 3.030176 4.130686 3.677167 4.558874 14 C 3.068132 3.395573 4.005092 2.661673 3.247685 15 H 4.075457 4.260949 5.051241 3.600136 4.176671 16 H 3.218320 3.834654 3.990488 2.569742 2.791834 6 7 8 9 10 6 C 0.000000 7 H 1.076594 0.000000 8 H 1.077961 1.788732 0.000000 9 C 3.140502 4.078071 3.462190 0.000000 10 H 3.578240 4.354841 4.151637 1.079015 0.000000 11 H 4.029533 5.031776 4.157029 1.080347 1.775084 12 C 2.767960 3.608570 2.952494 1.432573 2.119553 13 H 3.366360 4.229956 3.210408 2.153066 3.012655 14 C 2.114374 2.622861 2.568741 2.436157 2.765529 15 H 2.746048 3.007156 2.990794 3.387462 3.747236 16 H 2.303706 2.551967 3.104245 2.715253 2.637347 11 12 13 14 15 11 H 0.000000 12 C 2.133387 0.000000 13 H 2.410384 1.075860 0.000000 14 C 3.373820 1.373466 2.112331 0.000000 15 H 4.218389 2.089298 2.413561 1.076689 0.000000 16 H 3.765351 2.114801 3.049837 1.065279 1.777384 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 -0.477351 -1.397397 0.193303 2 1 0 -0.348998 -1.436265 1.263967 3 1 0 -0.608754 -2.381742 -0.227392 4 6 0 -1.345224 -0.378359 -0.271390 5 1 0 -1.829225 -0.497351 -1.225241 6 6 0 -1.345932 0.862042 0.308706 7 1 0 -2.008597 1.604814 -0.101442 8 1 0 -1.286387 0.917336 1.383599 9 6 0 1.186328 -0.928130 -0.186973 10 1 0 1.223331 -1.076286 -1.255127 11 1 0 1.793230 -1.664354 0.319774 12 6 0 1.386622 0.427964 0.229148 13 1 0 1.899704 0.592178 1.160413 14 6 0 0.602822 1.435362 -0.278017 15 1 0 0.878581 2.440590 -0.008328 16 1 0 0.243525 1.372186 -1.278884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6391643 4.0776870 2.4727202 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5510987259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994236 0.001322 -0.003869 -0.107139 Ang= 12.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615899189 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0013 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 0.013881171 -0.026305129 0.013109585 2 1 -0.000102303 0.002657121 -0.010327746 3 1 -0.000275604 0.000236643 0.000927500 4 6 -0.025269726 0.005924580 -0.003017894 5 1 0.002354853 -0.000065457 0.005893288 6 6 0.007787957 0.010906567 -0.051315672 7 1 -0.001421052 0.000056116 0.008608716 8 1 0.001461338 -0.004465235 0.017430081 9 6 0.009502839 0.019339490 -0.007462850 10 1 0.001139869 0.000138741 0.000783959 11 1 -0.000372154 0.000292257 0.001596373 12 6 -0.021218361 0.001228302 -0.013396751 13 1 -0.001245977 0.000317580 0.001751991 14 6 0.021836917 -0.011230298 0.048498543 15 1 -0.008785591 -0.002979374 -0.014588896 16 1 0.000725824 0.003948094 0.001509774 ------------------------------------------------------------------- Cartesian Forces: Max 0.051315672 RMS 0.014099508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038368529 RMS 0.012750362 Search for a saddle point. Step number 15 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18108 -0.01363 0.00552 0.01500 0.01779 Eigenvalues --- 0.02038 0.02288 0.02485 0.03214 0.04697 Eigenvalues --- 0.06413 0.08732 0.09489 0.09806 0.11870 Eigenvalues --- 0.13008 0.13207 0.13785 0.14756 0.15712 Eigenvalues --- 0.16112 0.17450 0.21524 0.27344 0.29959 Eigenvalues --- 0.37088 0.38606 0.39152 0.39439 0.39551 Eigenvalues --- 0.40180 0.40314 0.40370 0.40444 0.40641 Eigenvalues --- 0.42923 0.47516 0.53590 0.55615 0.94207 Eigenvalues --- 1.46926 3.31374 Eigenvectors required to have negative eigenvalues: D14 R8 R3 R11 D22 1 -0.30702 -0.26593 -0.26015 -0.25696 0.24484 D15 A22 D17 R5 A14 1 -0.24358 -0.23462 0.23234 0.19957 0.19909 RFO step: Lambda0=1.544469818D-02 Lambda=-2.65754543D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.805 Iteration 1 RMS(Cart)= 0.07640026 RMS(Int)= 0.01620503 Iteration 2 RMS(Cart)= 0.02434134 RMS(Int)= 0.00415077 Iteration 3 RMS(Cart)= 0.00049312 RMS(Int)= 0.00413533 Iteration 4 RMS(Cart)= 0.00000454 RMS(Int)= 0.00413532 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00413532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03907 0.00108 0.00000 -0.00571 -0.00571 2.03336 R2 2.03809 -0.00038 0.00000 -0.00195 -0.00195 2.03614 R3 2.67754 0.02362 0.00000 -0.03267 -0.03267 2.64487 R4 2.03376 -0.00018 0.00000 -0.00142 -0.00142 2.03234 R5 2.58769 -0.01736 0.00000 0.01277 0.01277 2.60046 R6 2.03447 0.00067 0.00000 -0.00547 -0.00547 2.02900 R7 2.03705 -0.00244 0.00000 -0.00100 -0.00100 2.03605 R8 4.35337 0.02117 0.00000 0.09470 0.09470 4.44807 R9 2.03904 0.00071 0.00000 -0.00704 -0.00704 2.03200 R10 2.04156 -0.00050 0.00000 -0.00538 -0.00538 2.03618 R11 2.70717 0.01842 0.00000 -0.05032 -0.05032 2.65686 R12 2.03308 -0.00013 0.00000 0.00089 0.00089 2.03397 R13 2.59547 -0.02172 0.00000 0.00541 0.00541 2.60088 R14 2.03465 0.00128 0.00000 -0.00542 -0.00542 2.02922 R15 2.01309 -0.00895 0.00000 -0.01146 -0.01146 2.00162 A1 1.94837 -0.00037 0.00000 -0.00786 -0.00794 1.94043 A2 2.00886 -0.00618 0.00000 -0.01449 -0.01454 1.99432 A3 2.04188 -0.00052 0.00000 0.00565 0.00560 2.04748 A4 2.07901 0.01178 0.00000 -0.00358 -0.00367 2.07534 A5 2.10931 -0.02469 0.00000 -0.01490 -0.01501 2.09430 A6 2.06620 0.01183 0.00000 0.01227 0.01213 2.07832 A7 2.05318 0.01934 0.00000 0.03499 0.03318 2.08635 A8 2.05880 -0.00704 0.00000 -0.01341 -0.02084 2.03796 A9 1.47896 -0.00621 0.00000 -0.00740 -0.01216 1.46680 A10 1.95897 0.00200 0.00000 0.04668 0.04923 2.00820 A11 1.58016 -0.00492 0.00000 0.09620 0.09709 1.67725 A12 2.26232 -0.00320 0.00000 -0.17495 -0.17647 2.08585 A13 1.92997 -0.00060 0.00000 0.08471 0.06730 1.99727 A14 1.99624 0.00058 0.00000 0.10225 0.08744 2.08368 A15 2.01562 -0.00166 0.00000 0.06108 0.04621 2.06183 A16 2.05172 0.01213 0.00000 -0.01458 -0.01524 2.03648 A17 2.10281 -0.02035 0.00000 0.03195 0.03140 2.13421 A18 2.07126 0.00817 0.00000 -0.03897 -0.03947 2.03179 A19 2.03324 0.02557 0.00000 0.01504 0.01246 2.04570 A20 2.08968 -0.03837 0.00000 0.06462 0.06211 2.15179 A21 1.95744 0.01996 0.00000 -0.00468 -0.00762 1.94982 A22 1.15749 -0.00492 0.00000 -0.00582 -0.00582 1.15167 D1 -2.72207 0.00785 0.00000 -0.11129 -0.11123 -2.83331 D2 0.67854 0.01077 0.00000 -0.08566 -0.08577 0.59276 D3 -0.38223 -0.00052 0.00000 -0.13426 -0.13415 -0.51638 D4 3.01838 0.00240 0.00000 -0.10863 -0.10869 2.90969 D5 3.11532 -0.00668 0.00000 0.13683 0.13710 -3.03077 D6 -0.73119 0.01465 0.00000 0.25305 0.25236 -0.47882 D7 1.58215 0.00435 0.00000 0.03552 0.03579 1.61794 D8 0.23089 -0.00383 0.00000 0.16453 0.16490 0.39579 D9 2.66757 0.01750 0.00000 0.28075 0.28016 2.94773 D10 -1.30228 0.00720 0.00000 0.06323 0.06359 -1.23869 D11 -2.04292 0.03200 0.00000 0.06050 0.05614 -1.98677 D12 2.18583 0.01184 0.00000 0.03459 0.03072 2.21654 D13 0.09242 0.01535 0.00000 -0.03725 -0.02902 0.06340 D14 -2.55059 0.00169 0.00000 -0.28960 -0.29371 -2.84430 D15 0.95309 -0.00007 0.00000 -0.21565 -0.21952 0.73357 D16 -0.28073 -0.00027 0.00000 -0.00032 0.00355 -0.27717 D17 -3.06023 -0.00203 0.00000 0.07363 0.07774 -2.98249 D18 -3.02509 -0.00611 0.00000 -0.10630 -0.10669 -3.13178 D19 -0.57562 0.01302 0.00000 0.00247 0.00332 -0.57230 D20 0.48258 -0.00860 0.00000 -0.03672 -0.03757 0.44500 D21 2.93204 0.01053 0.00000 0.07205 0.07244 3.00448 D22 1.79398 -0.01674 0.00000 0.00629 0.00624 1.80022 D23 -2.01212 0.00496 0.00000 0.11644 0.11650 -1.89562 Item Value Threshold Converged? Maximum Force 0.038369 0.000450 NO RMS Force 0.012750 0.000300 NO Maximum Displacement 0.285504 0.001800 NO RMS Displacement 0.086244 0.001200 NO Predicted change in Energy=-1.009803D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981394 -0.482738 3.989741 2 1 0 -3.050176 -1.500159 3.646348 3 1 0 -2.087392 -0.007215 3.621506 4 6 0 -4.177425 0.238099 3.895955 5 1 0 -4.141854 1.312124 3.938744 6 6 0 -5.381730 -0.399381 4.088130 7 1 0 -6.296935 0.134519 3.914391 8 1 0 -5.416170 -1.451281 3.857523 9 6 0 -2.687856 -0.947411 5.719276 10 1 0 -2.426522 0.067128 5.961469 11 1 0 -1.846056 -1.612062 5.616227 12 6 0 -3.898883 -1.480210 6.194910 13 1 0 -3.994820 -2.552128 6.178510 14 6 0 -5.071919 -0.760345 6.187382 15 1 0 -5.947243 -1.243847 6.578687 16 1 0 -5.110620 0.289502 6.322499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076009 0.000000 3 H 1.077478 1.776641 0.000000 4 C 1.399604 2.086752 2.122202 0.000000 5 H 2.137943 3.030874 2.462136 1.075466 0.000000 6 C 2.403797 2.615918 3.350253 1.376104 2.118692 7 H 3.373350 3.644922 4.222099 2.122119 2.455956 8 H 2.623679 2.375902 3.636179 2.095226 3.044156 9 C 1.814766 2.175738 2.375955 2.636049 3.223338 10 H 2.120836 2.864458 2.365579 2.713161 2.929812 11 H 2.282503 2.311460 2.571514 3.437690 4.078664 12 C 2.588340 2.686237 3.474711 2.883638 3.598117 13 H 3.178068 2.900144 4.080825 3.609539 4.468850 14 C 3.045814 3.330409 4.007284 2.654741 3.196329 15 H 4.009761 4.130049 5.017233 3.539135 4.094108 16 H 3.251418 3.822316 4.064888 2.600310 2.768854 6 7 8 9 10 6 C 0.000000 7 H 1.073701 0.000000 8 H 1.077432 1.814867 0.000000 9 C 3.196550 4.177754 3.341213 0.000000 10 H 3.529913 4.378946 3.958554 1.075288 0.000000 11 H 4.038151 5.075146 3.983039 1.077499 1.809920 12 C 2.793841 3.682222 2.786821 1.405948 2.148627 13 H 3.305681 4.200480 2.935827 2.119945 3.060584 14 C 2.152472 2.732751 2.454413 2.436776 2.780985 15 H 2.689945 3.020041 2.780252 3.383795 3.807243 16 H 2.353819 2.688930 3.033116 2.786328 2.717385 11 12 13 14 15 11 H 0.000000 12 C 2.136903 0.000000 13 H 2.411861 1.076328 0.000000 14 C 3.384942 1.376327 2.090624 0.000000 15 H 4.228669 2.097363 2.384050 1.073819 0.000000 16 H 3.843454 2.148596 3.056240 1.059213 1.765426 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 -0.341749 -1.415287 0.189336 2 1 0 -0.199351 -1.386671 1.255497 3 1 0 -0.401593 -2.429919 -0.168295 4 6 0 -1.295230 -0.508777 -0.288164 5 1 0 -1.708064 -0.657515 -1.270035 6 6 0 -1.448645 0.714264 0.323635 7 1 0 -2.248721 1.362086 0.018615 8 1 0 -1.188627 0.770563 1.367704 9 6 0 1.323014 -0.795692 -0.182203 10 1 0 1.196319 -1.039649 -1.221759 11 1 0 1.932391 -1.493283 0.368280 12 6 0 1.338369 0.553508 0.212908 13 1 0 1.741674 0.767084 1.187696 14 6 0 0.462342 1.480781 -0.303832 15 1 0 0.552211 2.491028 0.048886 16 1 0 0.095155 1.443496 -1.296664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6782262 4.0386549 2.4776459 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8640765557 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998714 0.000930 -0.001688 -0.050666 Ang= 5.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724754. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.611931833 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0010 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 0.015862319 -0.036732550 -0.001315377 2 1 0.000231166 0.001558143 -0.013643351 3 1 0.002157613 0.001316848 0.006450172 4 6 -0.036505011 0.004957954 0.000307403 5 1 -0.000444221 0.000633689 -0.001831964 6 6 0.024214661 0.003687214 -0.037087338 7 1 -0.003082802 0.000933504 0.012979742 8 1 -0.004432879 0.003050058 0.003930351 9 6 0.014022707 0.034543493 -0.029640777 10 1 0.004929151 -0.005113412 0.021743864 11 1 0.000973098 0.001827082 0.007750693 12 6 -0.032815380 0.000604839 -0.006494902 13 1 0.000934938 -0.000567996 0.005287821 14 6 0.014064292 -0.015839823 0.037610414 15 1 -0.006171726 -0.003416018 -0.009786454 16 1 0.006062074 0.008556973 0.003739705 ------------------------------------------------------------------- Cartesian Forces: Max 0.037610414 RMS 0.015503030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069634327 RMS 0.020178878 Search for a saddle point. Step number 16 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11133 -0.00765 0.00324 0.01380 0.02034 Eigenvalues --- 0.02169 0.02340 0.03194 0.04593 0.04832 Eigenvalues --- 0.06442 0.08822 0.09466 0.09864 0.11937 Eigenvalues --- 0.12799 0.13389 0.13794 0.14847 0.15663 Eigenvalues --- 0.16171 0.17712 0.21994 0.28738 0.29272 Eigenvalues --- 0.37120 0.38601 0.39155 0.39443 0.39672 Eigenvalues --- 0.40174 0.40319 0.40371 0.40430 0.40668 Eigenvalues --- 0.42943 0.47554 0.53624 0.55846 0.95326 Eigenvalues --- 1.54435 3.39110 Eigenvectors required to have negative eigenvalues: R8 D22 A22 A12 D14 1 -0.34597 0.26267 -0.25305 0.23960 -0.23570 D17 R3 R11 D7 D15 1 0.23327 -0.22928 -0.21325 0.21186 -0.19994 RFO step: Lambda0=1.514888195D-02 Lambda=-3.52463272D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.13401734 RMS(Int)= 0.01095931 Iteration 2 RMS(Cart)= 0.01569792 RMS(Int)= 0.00236944 Iteration 3 RMS(Cart)= 0.00017849 RMS(Int)= 0.00236356 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00236356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 0.00287 0.00000 0.00312 0.00312 2.03648 R2 2.03614 0.00017 0.00000 -0.00152 -0.00152 2.03462 R3 2.64487 0.03246 0.00000 -0.00178 -0.00178 2.64309 R4 2.03234 0.00055 0.00000 -0.00099 -0.00099 2.03134 R5 2.60046 -0.02806 0.00000 -0.01966 -0.01966 2.58080 R6 2.02900 0.00099 0.00000 0.00154 0.00154 2.03054 R7 2.03605 -0.00368 0.00000 -0.00320 -0.00320 2.03286 R8 4.44807 0.03494 0.00000 0.01675 0.01675 4.46482 R9 2.03200 0.00127 0.00000 -0.00341 -0.00341 2.02859 R10 2.03618 -0.00111 0.00000 -0.00381 -0.00381 2.03237 R11 2.65686 0.02906 0.00000 0.00456 0.00456 2.66141 R12 2.03397 0.00040 0.00000 0.00391 0.00391 2.03788 R13 2.60088 -0.02656 0.00000 0.00009 0.00009 2.60097 R14 2.02922 0.00300 0.00000 0.00261 0.00261 2.03183 R15 2.00162 -0.01546 0.00000 0.01271 0.01271 2.01433 A1 1.94043 -0.00083 0.00000 0.01414 0.00538 1.94580 A2 1.99432 -0.00661 0.00000 0.04942 0.04207 2.03639 A3 2.04748 0.00291 0.00000 0.09281 0.08563 2.13311 A4 2.07534 0.01915 0.00000 0.04817 0.04452 2.11986 A5 2.09430 -0.03068 0.00000 -0.08789 -0.09081 2.00349 A6 2.07832 0.01162 0.00000 0.00639 0.00390 2.08223 A7 2.08635 0.02068 0.00000 0.02428 0.02396 2.11032 A8 2.03796 -0.02059 0.00000 -0.02146 -0.02552 2.01244 A9 1.46680 0.03156 0.00000 0.03215 0.02996 1.49676 A10 2.00820 0.00140 0.00000 -0.02496 -0.02153 1.98667 A11 1.67725 -0.02983 0.00000 -0.13220 -0.12977 1.54747 A12 2.08585 0.00213 0.00000 0.15050 0.15160 2.23745 A13 1.99727 0.00008 0.00000 0.01825 0.01825 2.01552 A14 2.08368 -0.01316 0.00000 -0.01669 -0.01668 2.06700 A15 2.06183 -0.00124 0.00000 -0.00133 -0.00133 2.06050 A16 2.03648 0.01974 0.00000 0.00672 0.00554 2.04202 A17 2.13421 -0.02653 0.00000 0.02012 0.01932 2.15353 A18 2.03179 0.00987 0.00000 -0.05757 -0.05818 1.97361 A19 2.04570 0.02648 0.00000 -0.01524 -0.01501 2.03069 A20 2.15179 -0.06963 0.00000 -0.05725 -0.05714 2.09464 A21 1.94982 0.04143 0.00000 0.07335 0.07336 2.02318 A22 1.15167 0.00044 0.00000 -0.09614 -0.09614 1.05553 D1 -2.83331 0.01305 0.00000 -0.23552 -0.23849 -3.07180 D2 0.59276 0.01070 0.00000 -0.10540 -0.10669 0.48607 D3 -0.51638 0.00751 0.00000 -0.05672 -0.05542 -0.57180 D4 2.90969 0.00516 0.00000 0.07341 0.07638 2.98606 D5 -3.03077 0.00363 0.00000 0.00315 0.00407 -3.02670 D6 -0.47882 0.00633 0.00000 -0.04467 -0.04319 -0.52201 D7 1.61794 0.02169 0.00000 0.13899 0.13948 1.75742 D8 0.39579 0.00007 0.00000 0.12676 0.12575 0.52154 D9 2.94773 0.00278 0.00000 0.07894 0.07849 3.02623 D10 -1.23869 0.01813 0.00000 0.26260 0.26116 -0.97753 D11 -1.98677 0.03398 0.00000 -0.03512 -0.03814 -2.02491 D12 2.21654 0.00933 0.00000 -0.06956 -0.07242 2.14413 D13 0.06340 0.02883 0.00000 -0.01473 -0.00886 0.05454 D14 -2.84430 0.02489 0.00000 -0.13130 -0.13173 -2.97603 D15 0.73357 0.01391 0.00000 -0.03827 -0.03785 0.69572 D16 -0.27717 -0.00164 0.00000 -0.12494 -0.12536 -0.40254 D17 -2.98249 -0.01262 0.00000 -0.03190 -0.03148 -3.01397 D18 -3.13178 0.01672 0.00000 -0.06032 -0.05984 3.09156 D19 -0.57230 0.02863 0.00000 -0.03435 -0.03355 -0.60584 D20 0.44500 0.00345 0.00000 0.01759 0.01678 0.46179 D21 3.00448 0.01535 0.00000 0.04355 0.04308 3.04756 D22 1.80022 0.01772 0.00000 0.03313 0.03352 1.83374 D23 -1.89562 0.02713 0.00000 0.03462 0.03423 -1.86139 Item Value Threshold Converged? Maximum Force 0.069634 0.000450 NO RMS Force 0.020179 0.000300 NO Maximum Displacement 0.395113 0.001800 NO RMS Displacement 0.142806 0.001200 NO Predicted change in Energy=-1.395659D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.031453 -0.584027 3.856769 2 1 0 -3.184276 -1.602757 3.540247 3 1 0 -2.068624 -0.215014 3.546906 4 6 0 -4.163998 0.235316 3.904433 5 1 0 -4.090952 1.279786 4.147829 6 6 0 -5.338313 -0.423589 4.132395 7 1 0 -6.279379 0.092795 4.084189 8 1 0 -5.377590 -1.433795 3.764756 9 6 0 -2.664594 -0.839893 5.783959 10 1 0 -2.465475 0.179642 6.054638 11 1 0 -1.802379 -1.480153 5.726323 12 6 0 -3.889145 -1.411853 6.179951 13 1 0 -4.002069 -2.474718 6.036733 14 6 0 -5.086346 -0.733393 6.151549 15 1 0 -5.959376 -1.293975 6.433718 16 1 0 -5.113028 0.310225 6.366903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077660 0.000000 3 H 1.076673 1.780605 0.000000 4 C 1.398661 2.114473 2.172835 0.000000 5 H 2.163574 3.082250 2.585603 1.074939 0.000000 6 C 2.328801 2.526055 3.328238 1.365701 2.111311 7 H 3.325482 3.570775 4.256040 2.127784 2.490424 8 H 2.496985 2.211239 3.533008 2.068393 3.027491 9 C 1.978412 2.426164 2.397928 2.633800 3.033885 10 H 2.394609 3.164772 2.569429 2.740704 2.736496 11 H 2.410166 2.589130 2.534033 3.440837 3.917457 12 C 2.611150 2.738853 3.417549 2.822532 3.378633 13 H 3.044512 2.767949 3.878622 3.452131 4.203826 14 C 3.083977 3.345529 4.019892 2.615082 3.009750 15 H 3.964522 4.021033 4.963446 3.458236 3.916701 16 H 3.381333 3.920403 4.182900 2.640081 2.628493 6 7 8 9 10 6 C 0.000000 7 H 1.074514 0.000000 8 H 1.075741 1.801593 0.000000 9 C 3.170134 4.101926 3.433693 0.000000 10 H 3.508861 4.293725 4.040687 1.073484 0.000000 11 H 4.019921 5.021384 4.078238 1.075485 1.817253 12 C 2.696152 3.517016 2.837096 1.408358 2.139018 13 H 3.101480 3.948505 2.852623 2.127296 3.067095 14 C 2.058264 2.525845 2.504430 2.451806 2.777047 15 H 2.537593 2.746966 2.735212 3.388801 3.810852 16 H 2.362681 2.572632 3.143687 2.767205 2.669100 11 12 13 14 15 11 H 0.000000 12 C 2.136594 0.000000 13 H 2.433958 1.078400 0.000000 14 C 3.394541 1.376374 2.054520 0.000000 15 H 4.220864 2.089055 2.320087 1.075199 0.000000 16 H 3.817878 2.120941 3.016479 1.065939 1.815000 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 -0.370173 -1.442699 0.276412 2 1 0 -0.315906 -1.359328 1.349471 3 1 0 -0.241279 -2.461528 -0.047003 4 6 0 -1.229126 -0.555050 -0.379738 5 1 0 -1.390782 -0.611945 -1.440928 6 6 0 -1.424147 0.633904 0.263296 7 1 0 -2.144416 1.344965 -0.097518 8 1 0 -1.352914 0.593621 1.335919 9 6 0 1.396073 -0.721061 -0.246780 10 1 0 1.330516 -0.867538 -1.308201 11 1 0 2.039713 -1.406015 0.275936 12 6 0 1.271604 0.587658 0.258429 13 1 0 1.496136 0.732538 1.303197 14 6 0 0.372605 1.506869 -0.232753 15 1 0 0.340332 2.457628 0.268314 16 1 0 0.137588 1.519874 -1.272380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6386602 4.1034342 2.5409983 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.2903071246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999506 -0.010990 0.020309 -0.021340 Ang= -3.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724881. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.609554762 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0013 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 0.018332742 0.005815424 0.009551763 2 1 -0.000381248 0.001659789 0.000691929 3 1 -0.001523548 0.005386496 0.001468461 4 6 0.004678714 -0.004191436 -0.008198877 5 1 0.003224149 0.000919197 -0.007833172 6 6 -0.011703346 0.001929703 -0.014732536 7 1 -0.000822756 0.001075573 0.008675666 8 1 -0.004973125 -0.001252668 0.006217116 9 6 -0.015249630 -0.004420145 -0.013408749 10 1 0.002452615 -0.000021583 0.000981636 11 1 0.001386836 0.001545589 0.003791724 12 6 -0.001249001 -0.010084780 -0.009094198 13 1 0.007368759 -0.002154570 0.007934076 14 6 0.005082833 -0.004734329 0.012838275 15 1 -0.004319898 0.003949081 -0.004134324 16 1 -0.002304097 0.004578660 0.005251210 ------------------------------------------------------------------- Cartesian Forces: Max 0.018332742 RMS 0.006862893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034935782 RMS 0.010454501 Search for a saddle point. Step number 17 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12956 -0.01718 0.00876 0.01445 0.02079 Eigenvalues --- 0.02193 0.02523 0.03388 0.04351 0.04794 Eigenvalues --- 0.06452 0.08740 0.09447 0.09822 0.12070 Eigenvalues --- 0.12883 0.13402 0.14469 0.14802 0.15515 Eigenvalues --- 0.15987 0.17535 0.22559 0.29050 0.31299 Eigenvalues --- 0.37767 0.38600 0.39166 0.39446 0.40159 Eigenvalues --- 0.40196 0.40319 0.40378 0.40622 0.40734 Eigenvalues --- 0.43257 0.47517 0.53792 0.56694 0.97123 Eigenvalues --- 1.62397 3.35776 Eigenvectors required to have negative eigenvalues: R8 A22 D14 D22 A12 1 0.31043 0.27543 0.25503 -0.25008 -0.24007 R3 R11 D10 D15 D7 1 0.23516 0.22737 -0.22069 0.20978 -0.20662 RFO step: Lambda0=1.438413483D-03 Lambda=-2.68160708D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.11150592 RMS(Int)= 0.00512844 Iteration 2 RMS(Cart)= 0.00937725 RMS(Int)= 0.00128020 Iteration 3 RMS(Cart)= 0.00003340 RMS(Int)= 0.00127997 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00127997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03648 -0.00172 0.00000 -0.00894 -0.00894 2.02754 R2 2.03462 0.00006 0.00000 -0.00374 -0.00374 2.03087 R3 2.64309 0.00537 0.00000 -0.02029 -0.02029 2.62280 R4 2.03134 -0.00066 0.00000 0.00312 0.00312 2.03446 R5 2.58080 0.02627 0.00000 0.04699 0.04699 2.62779 R6 2.03054 0.00085 0.00000 0.00124 0.00124 2.03178 R7 2.03286 -0.00077 0.00000 -0.00016 -0.00016 2.03269 R8 4.46482 -0.00024 0.00000 0.13828 0.13828 4.60310 R9 2.02859 0.00068 0.00000 -0.00588 -0.00588 2.02271 R10 2.03237 -0.00001 0.00000 -0.00360 -0.00360 2.02878 R11 2.66141 -0.00867 0.00000 -0.02917 -0.02917 2.63224 R12 2.03788 0.00030 0.00000 -0.00241 -0.00241 2.03547 R13 2.60097 0.00266 0.00000 0.02065 0.02065 2.62162 R14 2.03183 0.00036 0.00000 0.00223 0.00223 2.03406 R15 2.01433 0.01569 0.00000 0.04251 0.04251 2.05684 A1 1.94580 0.00419 0.00000 0.05746 0.05300 1.99880 A2 2.03639 0.00230 0.00000 0.05278 0.04872 2.08511 A3 2.13311 -0.00733 0.00000 -0.01582 -0.01986 2.11325 A4 2.11986 -0.02336 0.00000 -0.07880 -0.08123 2.03864 A5 2.00349 0.03494 0.00000 0.06819 0.06563 2.06912 A6 2.08223 -0.01085 0.00000 -0.04505 -0.04822 2.03401 A7 2.11032 -0.00768 0.00000 0.00365 0.00435 2.11466 A8 2.01244 0.01329 0.00000 0.01537 0.01449 2.02693 A9 1.49676 0.00096 0.00000 0.06291 0.06188 1.55864 A10 1.98667 -0.00160 0.00000 0.00185 0.00110 1.98776 A11 1.54747 0.00229 0.00000 -0.10241 -0.10270 1.44477 A12 2.23745 -0.01321 0.00000 0.00659 0.00483 2.24228 A13 2.01552 -0.00264 0.00000 -0.00567 -0.00632 2.00921 A14 2.06700 0.00127 0.00000 -0.04371 -0.04424 2.02276 A15 2.06050 -0.00047 0.00000 0.01775 0.01722 2.07772 A16 2.04202 -0.00314 0.00000 0.00678 0.00702 2.04904 A17 2.15353 -0.01238 0.00000 -0.06515 -0.06501 2.08853 A18 1.97361 0.01419 0.00000 0.06162 0.06169 2.03530 A19 2.03069 0.00183 0.00000 0.02893 0.02872 2.05941 A20 2.09464 0.02236 0.00000 0.05873 0.05822 2.15286 A21 2.02318 -0.01876 0.00000 -0.06247 -0.06330 1.95988 A22 1.05553 0.01239 0.00000 -0.10386 -0.10386 0.95167 D1 -3.07180 0.00084 0.00000 -0.14845 -0.14832 3.06307 D2 0.48607 0.00071 0.00000 0.00166 -0.00009 0.48598 D3 -0.57180 0.00107 0.00000 0.03418 0.03593 -0.53587 D4 2.98606 0.00095 0.00000 0.18429 0.18416 -3.11296 D5 -3.02670 -0.01021 0.00000 -0.10778 -0.10804 -3.13474 D6 -0.52201 -0.00382 0.00000 -0.07296 -0.07374 -0.59575 D7 1.75742 -0.01437 0.00000 -0.02549 -0.02490 1.73251 D8 0.52154 -0.00680 0.00000 0.04831 0.04835 0.56989 D9 3.02623 -0.00042 0.00000 0.08313 0.08265 3.10888 D10 -0.97753 -0.01096 0.00000 0.13060 0.13149 -0.84604 D11 -2.02491 -0.01706 0.00000 -0.00530 -0.00624 -2.03115 D12 2.14413 -0.00904 0.00000 -0.01475 -0.01346 2.13067 D13 0.05454 -0.00336 0.00000 0.07141 0.07107 0.12561 D14 -2.97603 0.00181 0.00000 -0.06945 -0.06949 -3.04552 D15 0.69572 0.00032 0.00000 -0.09595 -0.09624 0.59948 D16 -0.40254 -0.00244 0.00000 -0.12941 -0.12912 -0.53165 D17 -3.01397 -0.00393 0.00000 -0.15591 -0.15587 3.11335 D18 3.09156 -0.01280 0.00000 -0.05237 -0.05316 3.03841 D19 -0.60584 -0.00875 0.00000 -0.02510 -0.02465 -0.63049 D20 0.46179 -0.00993 0.00000 -0.06495 -0.06540 0.39638 D21 3.04756 -0.00588 0.00000 -0.03768 -0.03690 3.01067 D22 1.83374 -0.01948 0.00000 -0.02008 -0.01902 1.81472 D23 -1.86139 -0.00926 0.00000 0.03467 0.03361 -1.82778 Item Value Threshold Converged? Maximum Force 0.034936 0.000450 NO RMS Force 0.010455 0.000300 NO Maximum Displacement 0.327686 0.001800 NO RMS Displacement 0.112371 0.001200 NO Predicted change in Energy=-1.277504D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.960704 -0.573930 3.821992 2 1 0 -3.010872 -1.621323 3.594770 3 1 0 -2.015297 -0.113966 3.599282 4 6 0 -4.129740 0.173229 3.860037 5 1 0 -4.038873 1.201746 4.164891 6 6 0 -5.318733 -0.469181 4.187566 7 1 0 -6.249606 0.067657 4.223309 8 1 0 -5.415299 -1.486800 3.852664 9 6 0 -2.741604 -0.851887 5.687229 10 1 0 -2.606462 0.174032 5.960955 11 1 0 -1.844002 -1.440554 5.668284 12 6 0 -3.929333 -1.443264 6.111270 13 1 0 -4.050755 -2.497852 5.928782 14 6 0 -5.089794 -0.685552 6.172925 15 1 0 -6.010578 -1.189998 6.410172 16 1 0 -5.105345 0.362237 6.467171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072929 0.000000 3 H 1.074691 1.806464 0.000000 4 C 1.387926 2.131348 2.149730 0.000000 5 H 2.105482 3.058029 2.479087 1.076588 0.000000 6 C 2.388497 2.646708 3.374159 1.390565 2.104888 7 H 3.374843 3.706361 4.283896 2.153356 2.485339 8 H 2.619028 2.421957 3.675444 2.099622 3.036497 9 C 1.898518 2.245645 2.330573 2.513247 2.866675 10 H 2.293490 2.997612 2.451513 2.595040 2.516713 11 H 2.325264 2.386152 2.463726 3.331463 3.749587 12 C 2.633396 2.684781 3.426463 2.778716 3.285799 13 H 3.054218 2.701347 3.905454 3.379440 4.098595 14 C 3.173700 3.441580 4.050047 2.647388 2.949328 15 H 4.047214 4.136517 5.002121 3.449511 3.827447 16 H 3.531694 4.070874 4.242635 2.790104 2.672571 6 7 8 9 10 6 C 0.000000 7 H 1.075172 0.000000 8 H 1.075655 1.802715 0.000000 9 C 3.006168 3.910843 3.304147 0.000000 10 H 3.303793 4.037725 3.884948 1.070373 0.000000 11 H 3.899980 4.875653 4.006592 1.073582 1.809389 12 C 2.565133 3.351260 2.703940 1.392924 2.094810 13 H 2.958903 3.784893 2.682251 2.116938 3.037430 14 C 2.010194 2.390291 2.476200 2.403656 2.636429 15 H 2.436842 2.534008 2.642593 3.364990 3.694642 16 H 2.435855 2.535947 3.217244 2.769418 2.556578 11 12 13 14 15 11 H 0.000000 12 C 2.131865 0.000000 13 H 2.460792 1.077126 0.000000 14 C 3.370439 1.387299 2.103245 0.000000 15 H 4.239521 2.117798 2.404813 1.076380 0.000000 16 H 3.811120 2.183919 3.095502 1.088432 1.797812 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 -1.553415 0.118122 0.231208 2 1 0 -1.497923 -0.074518 1.285242 3 1 0 -2.480797 -0.173014 -0.227230 4 6 0 -0.761462 1.113827 -0.323518 5 1 0 -0.795387 1.221048 -1.394216 6 6 0 0.444948 1.424835 0.294154 7 1 0 1.088024 2.193017 -0.096160 8 1 0 0.462370 1.345512 1.366739 9 6 0 -0.488989 -1.383057 -0.235514 10 1 0 -0.575778 -1.284210 -1.297773 11 1 0 -1.088208 -2.159922 0.200370 12 6 0 0.769980 -1.119617 0.299121 13 1 0 0.908900 -1.299269 1.352035 14 6 0 1.568845 -0.141561 -0.275178 15 1 0 2.493756 0.107859 0.215660 16 1 0 1.605604 0.048195 -1.346312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6885417 4.2504281 2.6118321 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.2644634152 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.758770 -0.008605 -0.000338 0.651302 Ang= -81.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724895. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.607235000 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0010 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 0.005421966 -0.007759585 0.015860228 2 1 -0.001837137 0.001545935 -0.014666780 3 1 -0.001200793 0.001489955 -0.002961079 4 6 -0.019486090 0.003585055 -0.000546086 5 1 -0.000660917 0.004284726 -0.012537314 6 6 0.002556686 0.012598324 -0.015878492 7 1 0.001247127 0.002383961 -0.000428085 8 1 -0.003085399 -0.000978599 0.004523098 9 6 0.007150297 0.001477951 0.006204281 10 1 0.006894776 0.001759706 0.006353750 11 1 0.002355258 -0.000116661 0.003146946 12 6 -0.006545063 0.000377830 0.003834294 13 1 0.001171560 -0.001178189 0.008156104 14 6 -0.000184292 -0.009273068 0.003503283 15 1 -0.000707091 -0.000319869 -0.000330139 16 1 0.006909111 -0.009877471 -0.004234009 ------------------------------------------------------------------- Cartesian Forces: Max 0.019486090 RMS 0.006749252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099940288 RMS 0.019749522 Search for a saddle point. Step number 18 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12924 -0.00992 0.00992 0.01351 0.02142 Eigenvalues --- 0.02362 0.02938 0.03356 0.04468 0.05388 Eigenvalues --- 0.06668 0.08695 0.09409 0.09843 0.12193 Eigenvalues --- 0.12894 0.13348 0.14469 0.14745 0.15322 Eigenvalues --- 0.16223 0.17583 0.22811 0.29200 0.32043 Eigenvalues --- 0.38139 0.38666 0.39177 0.39448 0.40175 Eigenvalues --- 0.40316 0.40332 0.40388 0.40624 0.41768 Eigenvalues --- 0.43526 0.47941 0.54333 0.60313 0.97592 Eigenvalues --- 1.62190 3.46281 Eigenvectors required to have negative eigenvalues: R8 D22 A22 D14 R3 1 0.33567 -0.25592 0.25014 0.24572 0.23308 A12 R11 D17 D7 D10 1 -0.23235 0.22465 -0.20688 -0.20422 -0.20283 RFO step: Lambda0=9.067033308D-04 Lambda=-2.71031470D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.18430568 RMS(Int)= 0.01445007 Iteration 2 RMS(Cart)= 0.01902111 RMS(Int)= 0.00257583 Iteration 3 RMS(Cart)= 0.00031930 RMS(Int)= 0.00256021 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00256021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02754 0.00168 0.00000 -0.00200 -0.00200 2.02554 R2 2.03087 0.00019 0.00000 -0.00570 -0.00570 2.02517 R3 2.62280 0.00460 0.00000 -0.01635 -0.01635 2.60645 R4 2.03446 0.00049 0.00000 0.00451 0.00451 2.03897 R5 2.62779 -0.01024 0.00000 0.01589 0.01589 2.64368 R6 2.03178 0.00010 0.00000 -0.00106 -0.00106 2.03072 R7 2.03269 -0.00021 0.00000 0.00407 0.00407 2.03676 R8 4.60310 0.02057 0.00000 -0.08720 -0.08720 4.51590 R9 2.02271 0.00418 0.00000 0.00040 0.00040 2.02311 R10 2.02878 0.00198 0.00000 0.00227 0.00227 2.03105 R11 2.63224 0.01053 0.00000 -0.02107 -0.02107 2.61118 R12 2.03547 -0.00036 0.00000 -0.00228 -0.00228 2.03320 R13 2.62162 0.00673 0.00000 0.01009 0.01009 2.63170 R14 2.03406 0.00068 0.00000 -0.00843 -0.00843 2.02564 R15 2.05684 -0.00120 0.00000 -0.01522 -0.01522 2.04162 A1 1.99880 0.00158 0.00000 0.05167 0.05084 2.04964 A2 2.08511 -0.00509 0.00000 -0.00955 -0.01033 2.07478 A3 2.11325 -0.00291 0.00000 -0.01046 -0.01124 2.10202 A4 2.03864 0.00335 0.00000 -0.05405 -0.06542 1.97322 A5 2.06912 -0.00218 0.00000 0.00994 0.00174 2.07086 A6 2.03401 0.00220 0.00000 -0.08471 -0.09408 1.93993 A7 2.11466 -0.01077 0.00000 -0.04041 -0.03950 2.07516 A8 2.02693 0.00111 0.00000 0.02251 0.02316 2.05009 A9 1.55864 0.03692 0.00000 0.09674 0.09700 1.65564 A10 1.98776 0.00266 0.00000 0.00852 0.00698 1.99474 A11 1.44477 -0.01516 0.00000 -0.04960 -0.04839 1.39638 A12 2.24228 -0.01650 0.00000 -0.05601 -0.05858 2.18371 A13 2.00921 -0.00409 0.00000 -0.03643 -0.03980 1.96941 A14 2.02276 0.00308 0.00000 0.05718 0.05419 2.07695 A15 2.07772 -0.00322 0.00000 0.05060 0.04764 2.12537 A16 2.04904 -0.00246 0.00000 0.01568 0.01429 2.06333 A17 2.08853 0.02050 0.00000 -0.02188 -0.02307 2.06546 A18 2.03530 -0.00936 0.00000 0.04781 0.04673 2.08203 A19 2.05941 -0.00360 0.00000 0.06630 0.06680 2.12621 A20 2.15286 -0.02752 0.00000 -0.12535 -0.12486 2.02799 A21 1.95988 0.01835 0.00000 0.06272 0.06324 2.02312 A22 0.95167 0.09994 0.00000 0.11414 0.11414 1.06581 D1 3.06307 0.01643 0.00000 -0.14329 -0.14265 2.92042 D2 0.48598 0.00958 0.00000 0.11757 0.11668 0.60266 D3 -0.53587 0.00071 0.00000 -0.05068 -0.04979 -0.58567 D4 -3.11296 -0.00614 0.00000 0.21017 0.20953 -2.90343 D5 -3.13474 0.01081 0.00000 -0.18132 -0.18016 2.96828 D6 -0.59575 -0.00041 0.00000 -0.19386 -0.19318 -0.78893 D7 1.73251 0.00479 0.00000 -0.18682 -0.18246 1.55006 D8 0.56989 0.00361 0.00000 0.06921 0.06624 0.63613 D9 3.10888 -0.00761 0.00000 0.05668 0.05322 -3.12109 D10 -0.84604 -0.00241 0.00000 0.06372 0.06395 -0.78210 D11 -2.03115 -0.02408 0.00000 0.01634 0.01715 -2.01400 D12 2.13067 -0.00882 0.00000 0.06778 0.06992 2.20060 D13 0.12561 0.00389 0.00000 0.11007 0.10711 0.23271 D14 -3.04552 0.01396 0.00000 -0.15213 -0.15303 3.08464 D15 0.59948 -0.00156 0.00000 -0.25413 -0.25458 0.34490 D16 -0.53165 0.00579 0.00000 -0.05067 -0.05021 -0.58187 D17 3.11335 -0.00973 0.00000 -0.15267 -0.15177 2.96158 D18 3.03841 0.02929 0.00000 0.03058 0.03110 3.06951 D19 -0.63049 0.00686 0.00000 0.06008 0.06045 -0.57004 D20 0.39638 0.01205 0.00000 -0.06185 -0.06223 0.33415 D21 3.01067 -0.01038 0.00000 -0.03236 -0.03287 2.97779 D22 1.81472 0.06726 0.00000 0.04695 0.04704 1.86176 D23 -1.82778 0.04101 0.00000 0.07991 0.07982 -1.74795 Item Value Threshold Converged? Maximum Force 0.099940 0.000450 NO RMS Force 0.019750 0.000300 NO Maximum Displacement 0.624470 0.001800 NO RMS Displacement 0.183806 0.001200 NO Predicted change in Energy=-1.750879D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.024758 -0.620233 3.704268 2 1 0 -3.132715 -1.664980 3.490362 3 1 0 -2.050170 -0.190285 3.586764 4 6 0 -4.147507 0.180868 3.695877 5 1 0 -3.975570 1.153942 4.129181 6 6 0 -5.360718 -0.359954 4.134920 7 1 0 -6.198314 0.296584 4.283862 8 1 0 -5.625125 -1.342066 3.778250 9 6 0 -2.710708 -0.830317 5.847305 10 1 0 -2.706609 0.238822 5.902722 11 1 0 -1.737094 -1.259626 5.998740 12 6 0 -3.866179 -1.513672 6.174745 13 1 0 -3.873204 -2.583809 6.063546 14 6 0 -5.072939 -0.818810 6.156421 15 1 0 -6.009556 -1.307851 6.336981 16 1 0 -5.025830 0.225981 6.427355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071871 0.000000 3 H 1.071674 1.831918 0.000000 4 C 1.379275 2.116411 2.132718 0.000000 5 H 2.057253 3.010783 2.410047 1.078975 0.000000 6 C 2.389543 2.661305 3.359910 1.398974 2.051962 7 H 3.353795 3.724953 4.234394 2.136569 2.387379 8 H 2.699708 2.529676 3.760794 2.123551 3.012348 9 C 2.176091 2.535731 2.440492 2.777684 2.913608 10 H 2.381679 3.102500 2.445139 2.636230 2.364984 11 H 2.707675 2.898970 2.656903 3.631568 3.785675 12 C 2.758529 2.786893 3.427373 3.015857 3.363400 13 H 3.184602 2.830874 3.897032 3.650279 4.209873 14 C 3.201177 3.404165 4.016879 2.812482 3.034085 15 H 4.038938 4.062880 4.948676 3.557941 3.882256 16 H 3.483614 3.973102 4.134826 2.869574 2.691795 6 7 8 9 10 6 C 0.000000 7 H 1.074613 0.000000 8 H 1.077808 1.808138 0.000000 9 C 3.189993 3.984678 3.610637 0.000000 10 H 3.244680 3.849162 3.940853 1.070583 0.000000 11 H 4.172995 5.026438 4.478186 1.074785 1.787324 12 C 2.779496 3.505898 2.977672 1.381775 2.118923 13 H 3.298156 4.107320 3.135879 2.114920 3.058440 14 C 2.092804 2.452968 2.496879 2.382398 2.604317 15 H 2.483661 2.612497 2.587676 3.369009 3.672906 16 H 2.389712 2.444231 3.136189 2.609983 2.377854 11 12 13 14 15 11 H 0.000000 12 C 2.151399 0.000000 13 H 2.514085 1.075921 0.000000 14 C 3.368537 1.392637 2.136167 0.000000 15 H 4.286101 2.159340 2.503365 1.071921 0.000000 16 H 3.634078 2.105943 3.058729 1.080376 1.824425 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 -0.995924 -1.223461 0.329720 2 1 0 -0.804169 -1.195547 1.383929 3 1 0 -1.112518 -2.186557 -0.125622 4 6 0 -1.492738 -0.094224 -0.287044 5 1 0 -1.447260 -0.146172 -1.363808 6 6 0 -1.079472 1.159650 0.175708 7 1 0 -1.331856 2.033460 -0.396613 8 1 0 -1.066660 1.316465 1.241969 9 6 0 1.082322 -1.135420 -0.309430 10 1 0 0.720532 -1.090390 -1.316022 11 1 0 1.541641 -2.077910 -0.072997 12 6 0 1.458487 0.035608 0.320250 13 1 0 1.769520 -0.017098 1.348884 14 6 0 0.980207 1.241587 -0.186013 15 1 0 1.182983 2.177166 0.296261 16 1 0 0.830492 1.284139 -1.255119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6540116 3.7396264 2.3924192 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5456991005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.871591 0.008619 -0.002256 -0.490154 Ang= 58.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724683. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.599187333 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002457101 -0.001096051 -0.002835809 2 1 0.004213632 -0.000682628 -0.004323402 3 1 0.001407014 -0.001881249 -0.006560564 4 6 0.011293399 -0.004711828 0.053027298 5 1 0.000129855 0.012245290 -0.021493432 6 6 -0.009772585 -0.013045598 0.001815532 7 1 -0.001326512 -0.000363198 -0.002162194 8 1 -0.001882700 0.000797329 0.002018015 9 6 -0.004340152 -0.000437792 0.006287208 10 1 -0.000422648 0.001547110 0.009219576 11 1 -0.000682152 -0.005935799 -0.011210150 12 6 0.005453324 0.006613353 -0.017764259 13 1 0.000690067 -0.000745969 0.009305911 14 6 -0.002797250 0.015110365 -0.023119434 15 1 0.000044811 -0.001501445 0.003498900 16 1 -0.004465204 -0.005911888 0.004296804 ------------------------------------------------------------------- Cartesian Forces: Max 0.053027298 RMS 0.010802012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070791582 RMS 0.011673741 Search for a saddle point. Step number 19 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13506 0.00502 0.01097 0.02128 0.02154 Eigenvalues --- 0.02788 0.03318 0.03655 0.04793 0.05696 Eigenvalues --- 0.06682 0.08640 0.09783 0.09899 0.11942 Eigenvalues --- 0.12956 0.13520 0.14287 0.14695 0.15331 Eigenvalues --- 0.16460 0.17654 0.23168 0.28862 0.31967 Eigenvalues --- 0.38162 0.38909 0.39187 0.39470 0.40173 Eigenvalues --- 0.40314 0.40348 0.40384 0.40616 0.41916 Eigenvalues --- 0.43440 0.48249 0.54478 0.66310 0.97346 Eigenvalues --- 1.62514 3.53482 Eigenvectors required to have negative eigenvalues: R8 D14 D15 D22 A22 1 0.34728 0.27945 0.26737 -0.24936 0.24452 R3 R11 D10 A12 R5 1 0.22877 0.22519 -0.21249 -0.20460 -0.18534 RFO step: Lambda0=7.145103167D-04 Lambda=-2.42356911D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08792809 RMS(Int)= 0.00725988 Iteration 2 RMS(Cart)= 0.00712724 RMS(Int)= 0.00243420 Iteration 3 RMS(Cart)= 0.00003369 RMS(Int)= 0.00243393 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00243393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02554 0.00110 0.00000 0.00255 0.00255 2.02809 R2 2.02517 0.00124 0.00000 0.00437 0.00437 2.02954 R3 2.60645 0.00862 0.00000 0.01054 0.01054 2.61700 R4 2.03897 0.00243 0.00000 0.00065 0.00065 2.03962 R5 2.64368 0.01282 0.00000 -0.00793 -0.00793 2.63574 R6 2.03072 0.00051 0.00000 0.00218 0.00218 2.03291 R7 2.03676 -0.00093 0.00000 -0.00610 -0.00610 2.03066 R8 4.51590 -0.01746 0.00000 -0.04592 -0.04592 4.46999 R9 2.02311 0.00202 0.00000 0.00601 0.00601 2.02912 R10 2.03105 0.00017 0.00000 0.00100 0.00100 2.03205 R11 2.61118 -0.00796 0.00000 0.00270 0.00270 2.61387 R12 2.03320 -0.00022 0.00000 0.00062 0.00062 2.03382 R13 2.63170 0.00003 0.00000 -0.00612 -0.00612 2.62558 R14 2.02564 0.00124 0.00000 0.00301 0.00301 2.02865 R15 2.04162 -0.00811 0.00000 -0.02072 -0.02072 2.02089 A1 2.04964 -0.00475 0.00000 -0.03973 -0.04081 2.00883 A2 2.07478 0.00310 0.00000 0.01379 0.01281 2.08759 A3 2.10202 -0.00077 0.00000 -0.00252 -0.00350 2.09852 A4 1.97322 -0.00384 0.00000 0.04269 0.03091 2.00412 A5 2.07086 0.01519 0.00000 0.05305 0.04338 2.11424 A6 1.93993 0.00586 0.00000 0.08815 0.07851 2.01844 A7 2.07516 0.00074 0.00000 -0.00966 -0.00955 2.06562 A8 2.05009 0.00249 0.00000 0.02029 0.02020 2.07029 A9 1.65564 -0.00536 0.00000 -0.03145 -0.03149 1.62415 A10 1.99474 -0.00210 0.00000 -0.00590 -0.00590 1.98885 A11 1.39638 0.00555 0.00000 0.02646 0.02643 1.42281 A12 2.18371 -0.00142 0.00000 -0.00500 -0.00489 2.17882 A13 1.96941 0.00329 0.00000 0.02133 0.02135 1.99075 A14 2.07695 -0.00345 0.00000 0.00675 0.00676 2.08371 A15 2.12537 0.00065 0.00000 -0.02430 -0.02428 2.10108 A16 2.06333 0.00127 0.00000 -0.00613 -0.00651 2.05681 A17 2.06546 0.00332 0.00000 0.04845 0.04801 2.11347 A18 2.08203 -0.00426 0.00000 -0.02380 -0.02431 2.05772 A19 2.12621 -0.00322 0.00000 -0.03135 -0.03133 2.09488 A20 2.02799 0.01311 0.00000 0.02740 0.02741 2.05541 A21 2.02312 -0.00586 0.00000 -0.00084 -0.00082 2.02231 A22 1.06581 -0.07079 0.00000 -0.05317 -0.05317 1.01264 D1 2.92042 0.01409 0.00000 0.22743 0.22686 -3.13591 D2 0.60266 -0.00725 0.00000 -0.01757 -0.01740 0.58526 D3 -0.58567 0.00562 0.00000 0.13129 0.13111 -0.45455 D4 -2.90343 -0.01572 0.00000 -0.11371 -0.11314 -3.01656 D5 2.96828 0.00758 0.00000 0.06645 0.06851 3.03680 D6 -0.78893 0.00876 0.00000 0.07254 0.07467 -0.71426 D7 1.55006 0.00417 0.00000 0.05339 0.05536 1.60541 D8 0.63613 -0.00907 0.00000 -0.15487 -0.15691 0.47922 D9 -3.12109 -0.00788 0.00000 -0.14877 -0.15075 3.01135 D10 -0.78210 -0.01248 0.00000 -0.16792 -0.17006 -0.95216 D11 -2.01400 0.00319 0.00000 0.00114 0.00090 -2.01311 D12 2.20060 0.00161 0.00000 0.00606 0.00617 2.20677 D13 0.23271 0.00052 0.00000 -0.00441 -0.00427 0.22844 D14 3.08464 0.00819 0.00000 0.11810 0.11831 -3.08024 D15 0.34490 0.00832 0.00000 0.07474 0.07455 0.41945 D16 -0.58187 0.01019 0.00000 0.13279 0.13299 -0.44888 D17 2.96158 0.01033 0.00000 0.08943 0.08923 3.05081 D18 3.06951 -0.00217 0.00000 0.02273 0.02261 3.09211 D19 -0.57004 0.00527 0.00000 0.01296 0.01283 -0.55721 D20 0.33415 -0.00336 0.00000 -0.02549 -0.02536 0.30879 D21 2.97779 0.00409 0.00000 -0.03526 -0.03513 2.94266 D22 1.86176 -0.01768 0.00000 -0.01233 -0.01233 1.84943 D23 -1.74795 -0.01033 0.00000 -0.03104 -0.03103 -1.77899 Item Value Threshold Converged? Maximum Force 0.070792 0.000450 NO RMS Force 0.011674 0.000300 NO Maximum Displacement 0.235975 0.001800 NO RMS Displacement 0.086689 0.001200 NO Predicted change in Energy=-1.462752D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987761 -0.590003 3.755691 2 1 0 -3.032384 -1.636015 3.519752 3 1 0 -2.045235 -0.116966 3.552405 4 6 0 -4.153415 0.157463 3.774798 5 1 0 -4.018787 1.200914 4.015666 6 6 0 -5.363912 -0.404417 4.180244 7 1 0 -6.220726 0.239576 4.272006 8 1 0 -5.600690 -1.402650 3.860578 9 6 0 -2.700918 -0.848958 5.829622 10 1 0 -2.609228 0.210320 5.979574 11 1 0 -1.771498 -1.384499 5.904988 12 6 0 -3.896237 -1.476237 6.131253 13 1 0 -3.942840 -2.546362 6.026486 14 6 0 -5.093523 -0.771392 6.142787 15 1 0 -6.016962 -1.284179 6.334478 16 1 0 -5.062881 0.258002 6.430970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073219 0.000000 3 H 1.073986 1.811916 0.000000 4 C 1.384854 2.130334 2.137568 0.000000 5 H 2.082783 3.044189 2.417918 1.079321 0.000000 6 C 2.420905 2.718291 3.389754 1.394775 2.100842 7 H 3.377402 3.774818 4.252020 2.127846 2.416282 8 H 2.738392 2.601310 3.793312 2.129769 3.050413 9 C 2.109627 2.462687 2.480212 2.710154 3.037959 10 H 2.393629 3.104632 2.513236 2.692275 2.612483 11 H 2.594223 2.709694 2.686302 3.548082 3.912058 12 C 2.693331 2.755305 3.453156 2.878888 3.414361 13 H 3.145795 2.818045 3.952714 3.524927 4.253380 14 C 3.188316 3.446183 4.053445 2.711816 3.093493 15 H 4.038326 4.117545 4.987678 3.478951 3.942751 16 H 3.490322 4.023109 4.187234 2.809357 2.795158 6 7 8 9 10 6 C 0.000000 7 H 1.075768 0.000000 8 H 1.074578 1.802949 0.000000 9 C 3.163796 4.000015 3.548575 0.000000 10 H 3.347204 3.994942 4.005079 1.073762 0.000000 11 H 4.103747 5.009977 4.340812 1.075316 1.802998 12 C 2.666327 3.435703 2.840164 1.383202 2.126940 13 H 3.164803 4.003550 2.957650 2.112417 3.062682 14 C 2.014784 2.406754 2.421607 2.414259 2.676214 15 H 2.416853 2.572380 2.511473 3.382372 3.737932 16 H 2.365414 2.449912 3.107075 2.676910 2.495285 11 12 13 14 15 11 H 0.000000 12 C 2.138721 0.000000 13 H 2.465647 1.076251 0.000000 14 C 3.386487 1.389400 2.118517 0.000000 15 H 4.268312 2.139079 2.447436 1.073515 0.000000 16 H 3.715867 2.111509 3.046729 1.069411 1.816013 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 -1.074219 -1.157593 0.291144 2 1 0 -0.890427 -1.213110 1.347050 3 1 0 -1.380089 -2.079495 -0.167099 4 6 0 -1.424130 0.054652 -0.279684 5 1 0 -1.596308 0.021203 -1.344658 6 6 0 -0.916113 1.256855 0.212274 7 1 0 -1.138330 2.162759 -0.323670 8 1 0 -0.840799 1.386764 1.276309 9 6 0 0.953131 -1.246706 -0.285431 10 1 0 0.688296 -1.245803 -1.326020 11 1 0 1.292140 -2.199562 0.079866 12 6 0 1.391918 -0.074993 0.304315 13 1 0 1.705561 -0.116741 1.333005 14 6 0 1.049356 1.164777 -0.221094 15 1 0 1.361199 2.063679 0.276063 16 1 0 0.919097 1.238358 -1.279989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5639684 3.9907071 2.4579867 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2962149961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998958 -0.000829 -0.002329 0.045561 Ang= -5.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724823. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614742265 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006971622 0.000624970 -0.004409904 2 1 0.000756788 0.000118468 -0.002288929 3 1 -0.000054199 0.000252032 -0.001426555 4 6 0.016033531 0.002194917 0.018625518 5 1 -0.002844435 0.002631988 -0.010954794 6 6 -0.004796751 -0.003921170 0.005549387 7 1 -0.000909174 -0.000473928 -0.002781170 8 1 -0.000358872 -0.000515549 -0.000209326 9 6 -0.008993071 -0.001462376 0.005734004 10 1 0.000282053 -0.001054925 0.005573975 11 1 -0.000991133 -0.001819433 -0.006910136 12 6 0.011652815 -0.002338985 0.000603294 13 1 0.001187522 -0.000600025 0.005247200 14 6 -0.001560367 0.004130455 -0.021947201 15 1 0.000104364 0.000020436 0.004143537 16 1 -0.002537448 0.002213125 0.005451100 ------------------------------------------------------------------- Cartesian Forces: Max 0.021947201 RMS 0.006173077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011310014 RMS 0.004343824 Search for a saddle point. Step number 20 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14283 0.00817 0.01550 0.02099 0.02316 Eigenvalues --- 0.02836 0.03400 0.03485 0.04963 0.05602 Eigenvalues --- 0.06753 0.08693 0.09576 0.09897 0.12448 Eigenvalues --- 0.13471 0.13741 0.13910 0.14728 0.15529 Eigenvalues --- 0.16638 0.17683 0.23339 0.28783 0.32035 Eigenvalues --- 0.38260 0.38924 0.39191 0.39471 0.40174 Eigenvalues --- 0.40313 0.40350 0.40385 0.40646 0.42136 Eigenvalues --- 0.43740 0.48285 0.54574 0.66493 0.97760 Eigenvalues --- 1.62641 3.53834 Eigenvectors required to have negative eigenvalues: R8 D15 D14 D22 A22 1 0.38082 0.29302 0.25162 -0.24632 0.24224 R3 R11 D16 R5 D4 1 0.23126 0.23119 -0.20384 -0.18505 -0.18303 RFO step: Lambda0=1.372569879D-03 Lambda=-1.04618091D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09786769 RMS(Int)= 0.00524151 Iteration 2 RMS(Cart)= 0.00589850 RMS(Int)= 0.00111917 Iteration 3 RMS(Cart)= 0.00002568 RMS(Int)= 0.00111890 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00111890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02809 0.00036 0.00000 0.00241 0.00241 2.03050 R2 2.02954 0.00033 0.00000 0.00201 0.00201 2.03155 R3 2.61700 -0.00570 0.00000 -0.01028 -0.01028 2.60671 R4 2.03962 -0.00026 0.00000 -0.00872 -0.00872 2.03090 R5 2.63574 0.00848 0.00000 0.00136 0.00136 2.63710 R6 2.03291 0.00020 0.00000 0.00102 0.00102 2.03392 R7 2.03066 0.00062 0.00000 0.00266 0.00266 2.03332 R8 4.46999 -0.00237 0.00000 0.07804 0.07804 4.54803 R9 2.02912 -0.00024 0.00000 -0.00120 -0.00120 2.02791 R10 2.03205 -0.00043 0.00000 0.00025 0.00025 2.03230 R11 2.61387 -0.01131 0.00000 -0.00077 -0.00077 2.61311 R12 2.03382 0.00003 0.00000 -0.00076 -0.00076 2.03306 R13 2.62558 0.00631 0.00000 0.01602 0.01602 2.64161 R14 2.02865 0.00064 0.00000 0.00529 0.00529 2.03394 R15 2.02089 0.00500 0.00000 0.01871 0.01871 2.03960 A1 2.00883 -0.00051 0.00000 -0.00983 -0.01183 1.99700 A2 2.08759 0.00054 0.00000 -0.03321 -0.03493 2.05266 A3 2.09852 -0.00123 0.00000 -0.00021 -0.00192 2.09660 A4 2.00412 0.00151 0.00000 0.08473 0.08163 2.08575 A5 2.11424 0.00283 0.00000 -0.03672 -0.04014 2.07410 A6 2.01844 0.00028 0.00000 0.03392 0.02991 2.04834 A7 2.06562 -0.00277 0.00000 0.00477 0.00553 2.07115 A8 2.07029 -0.00044 0.00000 -0.00105 -0.00169 2.06860 A9 1.62415 0.01011 0.00000 -0.06458 -0.06528 1.55888 A10 1.98885 -0.00001 0.00000 -0.00010 -0.00035 1.98850 A11 1.42281 -0.00154 0.00000 0.07059 0.07069 1.49350 A12 2.17882 -0.00465 0.00000 0.00022 -0.00095 2.17787 A13 1.99075 0.00119 0.00000 0.00369 0.00286 1.99361 A14 2.08371 -0.00205 0.00000 -0.01757 -0.01827 2.06544 A15 2.10108 0.00116 0.00000 -0.01526 -0.01597 2.08512 A16 2.05681 0.00173 0.00000 0.01149 0.01149 2.06831 A17 2.11347 -0.00167 0.00000 -0.01333 -0.01333 2.10014 A18 2.05772 0.00008 0.00000 0.00309 0.00310 2.06081 A19 2.09488 -0.00508 0.00000 -0.03345 -0.03536 2.05952 A20 2.05541 0.00570 0.00000 0.01788 0.01611 2.07151 A21 2.02231 -0.00293 0.00000 -0.03684 -0.03889 1.98342 A22 1.01264 -0.00703 0.00000 -0.01780 -0.01780 0.99484 D1 -3.13591 0.00614 0.00000 0.19905 0.19987 -2.93604 D2 0.58526 -0.00220 0.00000 0.03874 0.03701 0.62228 D3 -0.45455 0.00307 0.00000 0.09020 0.09193 -0.36262 D4 -3.01656 -0.00527 0.00000 -0.07010 -0.07092 -3.08749 D5 3.03680 0.00774 0.00000 0.07621 0.07565 3.11245 D6 -0.71426 0.00216 0.00000 0.08244 0.08159 -0.63267 D7 1.60541 0.00399 0.00000 0.03079 0.03091 1.63632 D8 0.47922 -0.00105 0.00000 -0.10080 -0.10050 0.37872 D9 3.01135 -0.00663 0.00000 -0.09457 -0.09456 2.91679 D10 -0.95216 -0.00480 0.00000 -0.14622 -0.14525 -1.09741 D11 -2.01311 -0.00712 0.00000 -0.05071 -0.05170 -2.06480 D12 2.20677 -0.00293 0.00000 -0.06324 -0.06226 2.14451 D13 0.22844 -0.00120 0.00000 -0.11212 -0.11211 0.11633 D14 -3.08024 0.00531 0.00000 0.20599 0.20580 -2.87445 D15 0.41945 0.00483 0.00000 0.20127 0.20108 0.62053 D16 -0.44888 0.00631 0.00000 0.14280 0.14299 -0.30589 D17 3.05081 0.00583 0.00000 0.13808 0.13827 -3.09411 D18 3.09211 0.00468 0.00000 0.05424 0.05388 -3.13720 D19 -0.55721 -0.00102 0.00000 -0.06756 -0.06720 -0.62441 D20 0.30879 0.00388 0.00000 0.04786 0.04750 0.35629 D21 2.94266 -0.00182 0.00000 -0.07394 -0.07358 2.86908 D22 1.84943 0.00932 0.00000 0.02668 0.02631 1.87574 D23 -1.77899 0.00310 0.00000 -0.08997 -0.08961 -1.86860 Item Value Threshold Converged? Maximum Force 0.011310 0.000450 NO RMS Force 0.004344 0.000300 NO Maximum Displacement 0.227874 0.001800 NO RMS Displacement 0.097602 0.001200 NO Predicted change in Energy=-6.094637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988079 -0.532790 3.806335 2 1 0 -3.045043 -1.560286 3.497225 3 1 0 -2.049116 -0.055415 3.591408 4 6 0 -4.155498 0.201980 3.801208 5 1 0 -4.109615 1.269351 3.917842 6 6 0 -5.350282 -0.430311 4.147774 7 1 0 -6.255247 0.151935 4.169298 8 1 0 -5.496333 -1.453066 3.847122 9 6 0 -2.702430 -0.902475 5.804485 10 1 0 -2.537742 0.125388 6.065200 11 1 0 -1.809287 -1.501207 5.784402 12 6 0 -3.904468 -1.485662 6.161031 13 1 0 -3.983153 -2.558253 6.132629 14 6 0 -5.085703 -0.738509 6.138425 15 1 0 -5.999347 -1.228791 6.427103 16 1 0 -5.045655 0.302706 6.419812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074496 0.000000 3 H 1.075050 1.807035 0.000000 4 C 1.379413 2.105017 2.132396 0.000000 5 H 2.125556 3.052389 2.471279 1.074705 0.000000 6 C 2.388950 2.648431 3.368647 1.395495 2.116831 7 H 3.357823 3.699837 4.250704 2.132356 2.432197 8 H 2.672061 2.478457 3.728555 2.130521 3.056066 9 C 2.052039 2.423540 2.458056 2.710045 3.202565 10 H 2.395512 3.113415 2.528061 2.783642 2.896651 11 H 2.498025 2.600339 2.637623 3.512636 4.056051 12 C 2.700431 2.800008 3.477197 2.912029 3.558663 13 H 3.241036 2.970075 4.057401 3.617196 4.424005 14 C 3.143404 3.437376 4.021787 2.685588 3.148847 15 H 4.052231 4.173966 5.002229 3.513148 4.013501 16 H 3.429568 4.001838 4.136105 2.767600 2.840850 6 7 8 9 10 6 C 0.000000 7 H 1.076307 0.000000 8 H 1.075988 1.804377 0.000000 9 C 3.158915 4.050695 3.455476 0.000000 10 H 3.449015 4.173128 4.020529 1.073126 0.000000 11 H 4.045246 5.010789 4.165295 1.075448 1.804247 12 C 2.693946 3.489254 2.808785 1.382797 2.114854 13 H 3.215093 4.045021 2.955451 2.118851 3.048883 14 C 2.031668 2.457272 2.435011 2.412135 2.691429 15 H 2.500839 2.658867 2.638110 3.371023 3.734633 16 H 2.406713 2.559426 3.147154 2.705881 2.539059 11 12 13 14 15 11 H 0.000000 12 C 2.128820 0.000000 13 H 2.442192 1.075848 0.000000 14 C 3.382595 1.397879 2.127703 0.000000 15 H 4.247809 2.127274 2.432945 1.076316 0.000000 16 H 3.759246 2.137179 3.065366 1.079310 1.804180 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 -0.935285 -1.240917 0.247606 2 1 0 -0.799789 -1.278688 1.312855 3 1 0 -1.176101 -2.186518 -0.203592 4 6 0 -1.426054 -0.070722 -0.293292 5 1 0 -1.752516 -0.056959 -1.317120 6 6 0 -1.043793 1.145417 0.274413 7 1 0 -1.406535 2.057774 -0.166562 8 1 0 -0.916717 1.196842 1.341632 9 6 0 1.055938 -1.157623 -0.241226 10 1 0 0.893845 -1.234687 -1.299236 11 1 0 1.424878 -2.058674 0.215476 12 6 0 1.425844 0.069211 0.278558 13 1 0 1.828499 0.104084 1.275604 14 6 0 0.912112 1.250101 -0.265174 15 1 0 1.228453 2.184299 0.165708 16 1 0 0.743415 1.299725 -1.330063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6208671 3.9565018 2.4567931 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2539146134 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998814 -0.000569 -0.006627 -0.048242 Ang= -5.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618522508 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004287884 -0.000978301 -0.006181727 2 1 0.002352572 -0.000303174 0.001239654 3 1 0.000100428 0.000224291 -0.000511091 4 6 -0.003454012 -0.002606023 0.008735060 5 1 0.001657240 0.001031406 -0.002782977 6 6 -0.002911666 0.000973737 0.005624715 7 1 -0.000398471 -0.000736438 -0.000127265 8 1 -0.000000181 0.000837537 0.001334599 9 6 -0.001040986 0.000560763 0.004463615 10 1 0.001189477 0.000674081 -0.000612941 11 1 0.000052003 -0.000065416 -0.001270835 12 6 -0.002055999 0.002229528 -0.003743851 13 1 -0.000127317 0.000056580 0.000236567 14 6 0.001451136 0.000833107 -0.003208532 15 1 -0.001231913 0.000806240 -0.002334769 16 1 0.000129805 -0.003537918 -0.000860223 ------------------------------------------------------------------- Cartesian Forces: Max 0.008735060 RMS 0.002493110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021411514 RMS 0.003766223 Search for a saddle point. Step number 21 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 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 --- -0.19362 0.01157 0.01788 0.02176 0.02438 Eigenvalues --- 0.02610 0.03335 0.03806 0.05092 0.05315 Eigenvalues --- 0.06910 0.08824 0.09711 0.09927 0.12514 Eigenvalues --- 0.13527 0.13996 0.14334 0.15544 0.15651 Eigenvalues --- 0.16467 0.17641 0.23421 0.29349 0.31938 Eigenvalues --- 0.38104 0.38948 0.39199 0.39471 0.40177 Eigenvalues --- 0.40318 0.40348 0.40387 0.40548 0.41832 Eigenvalues --- 0.43766 0.48300 0.54400 0.65888 0.97778 Eigenvalues --- 1.61686 3.53802 Eigenvectors required to have negative eigenvalues: R8 D22 A22 R3 R11 1 0.34664 -0.29824 0.29393 0.25104 0.24708 D15 R5 D16 R13 D3 1 0.22207 -0.20568 -0.19540 -0.19532 -0.19144 RFO step: Lambda0=4.398742248D-04 Lambda=-3.26209565D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04670289 RMS(Int)= 0.00214427 Iteration 2 RMS(Cart)= 0.00251019 RMS(Int)= 0.00070445 Iteration 3 RMS(Cart)= 0.00000482 RMS(Int)= 0.00070444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03050 -0.00019 0.00000 -0.00250 -0.00250 2.02800 R2 2.03155 0.00029 0.00000 0.00285 0.00285 2.03440 R3 2.60671 0.00625 0.00000 0.02439 0.02439 2.63111 R4 2.03090 0.00079 0.00000 0.00223 0.00223 2.03313 R5 2.63710 0.00292 0.00000 -0.01939 -0.01939 2.61771 R6 2.03392 -0.00007 0.00000 -0.00140 -0.00140 2.03252 R7 2.03332 -0.00117 0.00000 -0.00819 -0.00819 2.02513 R8 4.54803 -0.00665 0.00000 -0.04991 -0.04991 4.49812 R9 2.02791 0.00068 0.00000 0.00307 0.00307 2.03098 R10 2.03230 0.00010 0.00000 0.00045 0.00045 2.03275 R11 2.61311 0.00000 0.00000 0.01781 0.01781 2.63092 R12 2.03306 -0.00005 0.00000 -0.00018 -0.00018 2.03288 R13 2.64161 -0.00354 0.00000 -0.02431 -0.02431 2.61730 R14 2.03394 0.00005 0.00000 -0.00235 -0.00235 2.03159 R15 2.03960 -0.00316 0.00000 -0.00231 -0.00231 2.03729 A1 1.99700 -0.00146 0.00000 -0.00883 -0.00882 1.98818 A2 2.05266 0.00389 0.00000 0.04894 0.04894 2.10161 A3 2.09660 -0.00167 0.00000 -0.03012 -0.03011 2.06649 A4 2.08575 -0.00577 0.00000 -0.02567 -0.02802 2.05774 A5 2.07410 0.00903 0.00000 0.04207 0.04012 2.11422 A6 2.04834 -0.00158 0.00000 0.02415 0.02250 2.07084 A7 2.07115 0.00071 0.00000 0.00940 0.00930 2.08045 A8 2.06860 -0.00139 0.00000 -0.00444 -0.00510 2.06350 A9 1.55888 0.00616 0.00000 -0.01049 -0.01105 1.54782 A10 1.98850 -0.00005 0.00000 -0.00377 -0.00321 1.98529 A11 1.49350 -0.00199 0.00000 0.06015 0.06029 1.55380 A12 2.17787 -0.00284 0.00000 -0.04408 -0.04434 2.13353 A13 1.99361 -0.00085 0.00000 -0.00481 -0.00491 1.98870 A14 2.06544 0.00193 0.00000 0.00794 0.00785 2.07329 A15 2.08512 -0.00004 0.00000 -0.01579 -0.01587 2.06925 A16 2.06831 0.00048 0.00000 -0.00390 -0.00407 2.06424 A17 2.10014 0.00018 0.00000 -0.00324 -0.00338 2.09676 A18 2.06081 -0.00040 0.00000 0.01675 0.01663 2.07745 A19 2.05952 0.00227 0.00000 0.05878 0.05745 2.11697 A20 2.07151 -0.00247 0.00000 -0.02176 -0.02323 2.04828 A21 1.98342 0.00136 0.00000 0.02030 0.01854 2.00196 A22 0.99484 -0.02141 0.00000 0.00127 0.00127 0.99611 D1 -2.93604 0.00096 0.00000 0.07499 0.07411 -2.86193 D2 0.62228 -0.00313 0.00000 -0.03793 -0.03705 0.58523 D3 -0.36262 0.00199 0.00000 0.09173 0.09085 -0.27177 D4 -3.08749 -0.00210 0.00000 -0.02119 -0.02031 -3.10780 D5 3.11245 0.00266 0.00000 0.06231 0.06315 -3.10759 D6 -0.63267 0.00136 0.00000 0.06312 0.06379 -0.56888 D7 1.63632 0.00158 0.00000 0.00003 0.00081 1.63713 D8 0.37872 -0.00028 0.00000 -0.03623 -0.03691 0.34181 D9 2.91679 -0.00158 0.00000 -0.03542 -0.03628 2.88051 D10 -1.09741 -0.00135 0.00000 -0.09852 -0.09926 -1.19667 D11 -2.06480 -0.00069 0.00000 -0.00562 -0.00600 -2.07080 D12 2.14451 -0.00092 0.00000 -0.01268 -0.01324 2.13126 D13 0.11633 0.00133 0.00000 -0.04100 -0.04006 0.07627 D14 -2.87445 -0.00006 0.00000 0.04453 0.04443 -2.83001 D15 0.62053 -0.00078 0.00000 0.01080 0.01085 0.63138 D16 -0.30589 0.00164 0.00000 0.01935 0.01930 -0.28659 D17 -3.09411 0.00091 0.00000 -0.01438 -0.01428 -3.10839 D18 -3.13720 0.00030 0.00000 -0.04353 -0.04397 3.10202 D19 -0.62441 0.00271 0.00000 0.05892 0.05954 -0.56487 D20 0.35629 -0.00060 0.00000 -0.07305 -0.07367 0.28262 D21 2.86908 0.00181 0.00000 0.02941 0.02985 2.89892 D22 1.87574 0.00100 0.00000 -0.02266 -0.02227 1.85347 D23 -1.86860 0.00370 0.00000 0.08968 0.08928 -1.77931 Item Value Threshold Converged? Maximum Force 0.021412 0.000450 NO RMS Force 0.003766 0.000300 NO Maximum Displacement 0.150788 0.001800 NO RMS Displacement 0.046284 0.001200 NO Predicted change in Energy=-1.543969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.979277 -0.543023 3.807684 2 1 0 -2.980079 -1.578316 3.525072 3 1 0 -2.068989 -0.023968 3.560821 4 6 0 -4.168130 0.181174 3.834614 5 1 0 -4.103131 1.254740 3.862233 6 6 0 -5.365823 -0.420904 4.183767 7 1 0 -6.270682 0.160191 4.163749 8 1 0 -5.508932 -1.451432 3.926916 9 6 0 -2.705422 -0.887649 5.803187 10 1 0 -2.528782 0.124437 6.118728 11 1 0 -1.818862 -1.495994 5.771163 12 6 0 -3.915452 -1.491594 6.133886 13 1 0 -3.980363 -2.564167 6.082711 14 6 0 -5.083494 -0.747428 6.146414 15 1 0 -6.033068 -1.202235 6.363763 16 1 0 -5.006510 0.290764 6.426592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073174 0.000000 3 H 1.076560 1.802043 0.000000 4 C 1.392321 2.145480 2.126837 0.000000 5 H 2.120843 3.066126 2.421503 1.075887 0.000000 6 C 2.419082 2.732263 3.378570 1.385235 2.122631 7 H 3.384470 3.776027 4.248724 2.128261 2.446881 8 H 2.690461 2.563723 3.742310 2.114633 3.050218 9 C 2.043476 2.396302 2.485799 2.675289 3.211032 10 H 2.447319 3.135297 2.603137 2.812091 2.974547 11 H 2.471835 2.529847 2.667403 3.475942 4.053202 12 C 2.680938 2.772788 3.490561 2.854584 3.569031 13 H 3.203583 2.917874 4.057818 3.553321 4.419236 14 C 3.152645 3.462104 4.036821 2.654169 3.191750 15 H 4.036550 4.185731 4.995870 3.433425 4.002379 16 H 3.415194 4.002337 4.115911 2.726397 2.884663 6 7 8 9 10 6 C 0.000000 7 H 1.075565 0.000000 8 H 1.071654 1.798244 0.000000 9 C 3.149302 4.061625 3.420221 0.000000 10 H 3.477107 4.221970 4.021032 1.074750 0.000000 11 H 4.031945 5.014522 4.125512 1.075685 1.802938 12 C 2.655733 3.486680 2.722409 1.392222 2.129469 13 H 3.181048 4.043526 2.867430 2.124693 3.055647 14 C 2.009554 2.482769 2.367021 2.406801 2.699531 15 H 2.409994 2.598600 2.505003 3.389164 3.755013 16 H 2.380302 2.595310 3.088050 2.659379 2.502315 11 12 13 14 15 11 H 0.000000 12 C 2.127740 0.000000 13 H 2.431078 1.075754 0.000000 14 C 3.370310 1.385014 2.126382 0.000000 15 H 4.265794 2.149621 2.479405 1.075072 0.000000 16 H 3.712572 2.110185 3.053173 1.078085 1.812957 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 -0.930734 -1.255889 0.256725 2 1 0 -0.756115 -1.344668 1.311868 3 1 0 -1.221546 -2.178047 -0.216600 4 6 0 -1.395572 -0.059368 -0.282554 5 1 0 -1.804369 -0.080801 -1.277520 6 6 0 -1.024551 1.161373 0.256900 7 1 0 -1.427028 2.065386 -0.164542 8 1 0 -0.851495 1.217280 1.313010 9 6 0 1.044274 -1.156519 -0.258310 10 1 0 0.936801 -1.234786 -1.324805 11 1 0 1.408450 -2.053430 0.210758 12 6 0 1.397557 0.072747 0.291580 13 1 0 1.784841 0.089643 1.295060 14 6 0 0.914869 1.246798 -0.262387 15 1 0 1.146393 2.204099 0.168601 16 1 0 0.749014 1.260472 -1.327550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5833020 4.0504727 2.4810800 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9122024442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000480 0.000509 Ang= -0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724797. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618253104 A.U. after 14 cycles NFock= 14 Conv=0.17D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002658720 0.006690725 0.005109335 2 1 -0.001994153 0.000196009 -0.000789943 3 1 0.000073301 -0.000705722 0.000400185 4 6 0.007129094 -0.000731585 -0.008795152 5 1 -0.000311869 -0.000212864 0.000582705 6 6 0.000597561 -0.001828308 -0.000886161 7 1 0.000097385 0.000648968 0.002933993 8 1 -0.001412296 -0.001516203 -0.001828515 9 6 -0.003685263 -0.005304462 0.002326239 10 1 -0.000434816 0.000577402 -0.003291109 11 1 0.000564337 0.000377586 -0.000141752 12 6 0.006128229 -0.002321144 0.004660239 13 1 -0.000677597 0.000199534 -0.001239159 14 6 -0.002112155 0.008319312 -0.003897124 15 1 0.001873652 -0.001495402 0.003573406 16 1 -0.003176689 -0.002893845 0.001282814 ------------------------------------------------------------------- Cartesian Forces: Max 0.008795152 RMS 0.003184424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016178564 RMS 0.003527505 Search for a saddle point. Step number 22 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 12 16 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 --- -0.22012 0.01251 0.01412 0.02064 0.02444 Eigenvalues --- 0.02636 0.03533 0.04007 0.04842 0.05352 Eigenvalues --- 0.06936 0.08975 0.09846 0.09931 0.12573 Eigenvalues --- 0.13654 0.14363 0.14670 0.15649 0.16036 Eigenvalues --- 0.16594 0.17759 0.23553 0.29726 0.33155 Eigenvalues --- 0.38195 0.39019 0.39256 0.39513 0.40186 Eigenvalues --- 0.40322 0.40356 0.40389 0.40557 0.41929 Eigenvalues --- 0.43955 0.48349 0.54452 0.67546 0.97955 Eigenvalues --- 1.64880 3.55997 Eigenvectors required to have negative eigenvalues: R8 A22 D22 R11 R3 1 -0.34894 -0.29952 0.29690 -0.26054 -0.25898 R5 D15 D3 R13 D14 1 0.21927 -0.21666 0.21311 0.20108 -0.19228 RFO step: Lambda0=4.687042528D-05 Lambda=-2.06950607D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02732139 RMS(Int)= 0.00067910 Iteration 2 RMS(Cart)= 0.00084804 RMS(Int)= 0.00019071 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00019071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02800 0.00002 0.00000 0.00188 0.00188 2.02988 R2 2.03440 -0.00037 0.00000 -0.00096 -0.00096 2.03344 R3 2.63111 -0.00722 0.00000 -0.00445 -0.00445 2.62665 R4 2.03313 -0.00022 0.00000 0.00032 0.00032 2.03345 R5 2.61771 0.00509 0.00000 0.00603 0.00603 2.62375 R6 2.03252 0.00021 0.00000 0.00058 0.00058 2.03311 R7 2.02513 0.00208 0.00000 0.00517 0.00517 2.03030 R8 4.49812 0.00210 0.00000 0.05123 0.05123 4.54934 R9 2.03098 -0.00049 0.00000 -0.00091 -0.00091 2.03007 R10 2.03275 0.00026 0.00000 0.00095 0.00095 2.03370 R11 2.63092 -0.00471 0.00000 -0.00669 -0.00669 2.62423 R12 2.03288 -0.00010 0.00000 -0.00014 -0.00014 2.03274 R13 2.61730 0.00505 0.00000 0.00740 0.00740 2.62470 R14 2.03159 -0.00030 0.00000 0.00110 0.00110 2.03269 R15 2.03729 -0.00098 0.00000 -0.00780 -0.00780 2.02949 A1 1.98818 0.00087 0.00000 0.00311 0.00291 1.99109 A2 2.10161 -0.00348 0.00000 -0.02625 -0.02642 2.07519 A3 2.06649 0.00214 0.00000 0.00699 0.00681 2.07330 A4 2.05774 0.00009 0.00000 0.00431 0.00405 2.06179 A5 2.11422 -0.00037 0.00000 -0.00793 -0.00815 2.10607 A6 2.07084 -0.00032 0.00000 -0.00654 -0.00674 2.06410 A7 2.08045 -0.00219 0.00000 0.00418 0.00411 2.08456 A8 2.06350 0.00284 0.00000 0.00932 0.00911 2.07261 A9 1.54782 -0.00088 0.00000 0.01997 0.01987 1.56770 A10 1.98529 -0.00025 0.00000 0.00592 0.00554 1.99083 A11 1.55380 -0.00122 0.00000 -0.05553 -0.05560 1.49820 A12 2.13353 0.00059 0.00000 0.00001 -0.00024 2.13329 A13 1.98870 -0.00057 0.00000 -0.00321 -0.00325 1.98546 A14 2.07329 0.00159 0.00000 0.00171 0.00167 2.07496 A15 2.06925 0.00083 0.00000 0.00915 0.00911 2.07836 A16 2.06424 -0.00182 0.00000 0.00571 0.00558 2.06982 A17 2.09676 0.00283 0.00000 0.00490 0.00481 2.10157 A18 2.07745 -0.00148 0.00000 -0.01799 -0.01806 2.05939 A19 2.11697 -0.00651 0.00000 -0.03869 -0.03915 2.07782 A20 2.04828 0.00885 0.00000 0.01474 0.01419 2.06247 A21 2.00196 -0.00432 0.00000 -0.00511 -0.00582 1.99613 A22 0.99611 0.01618 0.00000 -0.00430 -0.00430 0.99181 D1 -2.86193 -0.00048 0.00000 -0.00500 -0.00510 -2.86703 D2 0.58523 0.00180 0.00000 0.03347 0.03348 0.61871 D3 -0.27177 -0.00110 0.00000 -0.03601 -0.03602 -0.30779 D4 -3.10780 0.00118 0.00000 0.00246 0.00257 -3.10523 D5 -3.10759 -0.00325 0.00000 -0.07734 -0.07734 3.09826 D6 -0.56888 -0.00263 0.00000 -0.04110 -0.04109 -0.60998 D7 1.63713 -0.00145 0.00000 -0.02470 -0.02453 1.61260 D8 0.34181 -0.00102 0.00000 -0.04043 -0.04055 0.30126 D9 2.88051 -0.00040 0.00000 -0.00419 -0.00430 2.87621 D10 -1.19667 0.00078 0.00000 0.01222 0.01226 -1.18440 D11 -2.07080 -0.00477 0.00000 0.02563 0.02555 -2.04525 D12 2.13126 -0.00265 0.00000 0.02010 0.02036 2.15162 D13 0.07627 -0.00166 0.00000 0.05194 0.05175 0.12802 D14 -2.83001 -0.00393 0.00000 -0.04814 -0.04822 -2.87823 D15 0.63138 -0.00199 0.00000 -0.01923 -0.01917 0.61220 D16 -0.28659 -0.00086 0.00000 -0.03563 -0.03569 -0.32228 D17 -3.10839 0.00108 0.00000 -0.00672 -0.00664 -3.11503 D18 3.10202 -0.00081 0.00000 0.01714 0.01697 3.11898 D19 -0.56487 -0.00605 0.00000 -0.04455 -0.04420 -0.60907 D20 0.28262 0.00121 0.00000 0.04192 0.04158 0.32420 D21 2.89892 -0.00404 0.00000 -0.01977 -0.01959 2.87933 D22 1.85347 0.00131 0.00000 0.01038 0.01061 1.86408 D23 -1.77931 -0.00458 0.00000 -0.05788 -0.05812 -1.83743 Item Value Threshold Converged? Maximum Force 0.016179 0.000450 NO RMS Force 0.003528 0.000300 NO Maximum Displacement 0.084222 0.001800 NO RMS Displacement 0.027315 0.001200 NO Predicted change in Energy=-1.050639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973407 -0.546113 3.822546 2 1 0 -2.998521 -1.579047 3.528863 3 1 0 -2.053205 -0.043272 3.581156 4 6 0 -4.156633 0.183222 3.815440 5 1 0 -4.091326 1.256512 3.856505 6 6 0 -5.360020 -0.416004 4.162594 7 1 0 -6.257521 0.176691 4.189236 8 1 0 -5.521590 -1.443942 3.895106 9 6 0 -2.708625 -0.886321 5.795082 10 1 0 -2.539619 0.137204 6.074160 11 1 0 -1.813577 -1.483512 5.774295 12 6 0 -3.912315 -1.486069 6.141301 13 1 0 -3.988050 -2.557675 6.086466 14 6 0 -5.089354 -0.748724 6.146437 15 1 0 -6.012530 -1.240285 6.397733 16 1 0 -5.040704 0.281932 6.444379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074166 0.000000 3 H 1.076053 1.804151 0.000000 4 C 1.389966 2.128131 2.128520 0.000000 5 H 2.121403 3.056463 2.432939 1.076058 0.000000 6 C 2.414225 2.707575 3.378168 1.388426 2.121458 7 H 3.382649 3.760291 4.253754 2.133893 2.443179 8 H 2.702703 2.553090 3.753683 2.125352 3.056075 9 C 2.019096 2.387395 2.458002 2.675749 3.203385 10 H 2.392668 3.103972 2.546416 2.778249 2.928931 11 H 2.456267 2.540705 2.634686 3.479229 4.046454 12 C 2.672394 2.769206 3.477398 2.873300 3.574085 13 H 3.193934 2.911737 4.042576 3.563495 4.419436 14 C 3.149405 3.451480 4.036896 2.678066 3.203251 15 H 4.043480 4.174856 5.004218 3.484102 4.047574 16 H 3.439968 4.016713 4.150777 2.775363 2.923732 6 7 8 9 10 6 C 0.000000 7 H 1.075875 0.000000 8 H 1.074389 1.804039 0.000000 9 C 3.148985 4.037747 3.440003 0.000000 10 H 3.451780 4.168608 4.017518 1.074268 0.000000 11 H 4.039110 5.001733 4.157196 1.076189 1.801049 12 C 2.675102 3.474956 2.763500 1.388681 2.126927 13 H 3.189097 4.028243 2.897275 2.124913 3.059490 14 C 2.029679 2.460009 2.395547 2.410447 2.700230 15 H 2.470031 2.635394 2.558445 3.377020 3.750105 16 H 2.407409 2.564642 3.115876 2.687935 2.532476 11 12 13 14 15 11 H 0.000000 12 C 2.130588 0.000000 13 H 2.445324 1.075678 0.000000 14 C 3.377739 1.388929 2.118672 0.000000 15 H 4.251946 2.130040 2.435349 1.075656 0.000000 16 H 3.739005 2.119185 3.049517 1.073960 1.806590 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 -0.989280 -1.196891 0.253880 2 1 0 -0.834166 -1.272672 1.314083 3 1 0 -1.324424 -2.109583 -0.207163 4 6 0 -1.410778 0.015994 -0.278338 5 1 0 -1.807559 0.020647 -1.278560 6 6 0 -0.967902 1.217234 0.258885 7 1 0 -1.274774 2.143859 -0.193555 8 1 0 -0.804441 1.280240 1.318896 9 6 0 0.964670 -1.215392 -0.254535 10 1 0 0.814256 -1.284467 -1.315975 11 1 0 1.278456 -2.139075 0.199921 12 6 0 1.406883 -0.014007 0.283569 13 1 0 1.789468 -0.010086 1.288903 14 6 0 0.993803 1.194868 -0.261508 15 1 0 1.333010 2.112497 0.185630 16 1 0 0.845789 1.247800 -1.323901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896647 4.0333164 2.4732060 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7670982878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999556 0.000158 -0.000555 0.029798 Ang= 3.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619254945 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252685 -0.000000148 0.001352012 2 1 0.000222846 0.000178034 -0.000544022 3 1 0.000112318 -0.000495466 -0.000142174 4 6 -0.001248070 0.000825252 -0.001142670 5 1 -0.000069638 -0.000166765 0.000292211 6 6 0.001096826 -0.000108111 0.000571799 7 1 0.000287098 0.000150491 -0.000600967 8 1 -0.000502197 0.000314029 0.000015829 9 6 0.001066287 -0.000055439 -0.001584233 10 1 -0.000122116 -0.000076255 0.000329598 11 1 -0.000187083 -0.000015033 -0.000139881 12 6 -0.002307845 -0.000130154 0.001737191 13 1 0.000881211 -0.000181668 0.000049304 14 6 0.002998048 -0.001102914 0.000899457 15 1 -0.000395145 0.000437984 -0.000571869 16 1 -0.001579855 0.000426165 -0.000521585 ------------------------------------------------------------------- Cartesian Forces: Max 0.002998048 RMS 0.000868597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003376463 RMS 0.000651074 Search for a saddle point. Step number 23 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.20969 0.01045 0.01456 0.01880 0.02596 Eigenvalues --- 0.02716 0.03857 0.04346 0.04920 0.05454 Eigenvalues --- 0.06869 0.08995 0.09920 0.10121 0.12632 Eigenvalues --- 0.13642 0.14191 0.14680 0.15073 0.16001 Eigenvalues --- 0.16552 0.17772 0.23679 0.29830 0.33076 Eigenvalues --- 0.38247 0.39028 0.39267 0.39519 0.40189 Eigenvalues --- 0.40325 0.40356 0.40389 0.40568 0.41966 Eigenvalues --- 0.44115 0.48377 0.54393 0.67326 0.98381 Eigenvalues --- 1.64667 3.57555 Eigenvectors required to have negative eigenvalues: R8 D22 A22 R3 R11 1 -0.34381 0.31216 -0.31059 -0.24611 -0.24310 R5 D3 R13 D16 D15 1 0.20819 0.19935 0.19475 0.18798 -0.18362 RFO step: Lambda0=1.904010147D-05 Lambda=-1.02253745D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00533338 RMS(Int)= 0.00002826 Iteration 2 RMS(Cart)= 0.00003888 RMS(Int)= 0.00001630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02988 -0.00003 0.00000 0.00081 0.00081 2.03069 R2 2.03344 -0.00010 0.00000 -0.00004 -0.00004 2.03341 R3 2.62665 0.00024 0.00000 -0.00005 -0.00005 2.62660 R4 2.03345 -0.00016 0.00000 -0.00053 -0.00053 2.03292 R5 2.62375 -0.00088 0.00000 0.00137 0.00137 2.62511 R6 2.03311 -0.00017 0.00000 0.00002 0.00002 2.03313 R7 2.03030 -0.00023 0.00000 -0.00038 -0.00038 2.02992 R8 4.54934 0.00003 0.00000 -0.01610 -0.01610 4.53324 R9 2.03007 -0.00001 0.00000 0.00001 0.00001 2.03008 R10 2.03370 -0.00014 0.00000 -0.00022 -0.00022 2.03348 R11 2.62423 0.00094 0.00000 0.00125 0.00125 2.62548 R12 2.03274 0.00012 0.00000 0.00031 0.00031 2.03305 R13 2.62470 -0.00033 0.00000 0.00045 0.00045 2.62514 R14 2.03269 0.00001 0.00000 0.00006 0.00006 2.03275 R15 2.02949 0.00079 0.00000 0.00053 0.00053 2.03002 A1 1.99109 -0.00051 0.00000 -0.00488 -0.00489 1.98620 A2 2.07519 -0.00018 0.00000 -0.00428 -0.00428 2.07090 A3 2.07330 0.00051 0.00000 0.00448 0.00447 2.07778 A4 2.06179 0.00055 0.00000 0.00316 0.00316 2.06495 A5 2.10607 -0.00094 0.00000 -0.00267 -0.00267 2.10339 A6 2.06410 0.00025 0.00000 -0.00120 -0.00120 2.06289 A7 2.08456 -0.00054 0.00000 -0.00671 -0.00677 2.07780 A8 2.07261 0.00056 0.00000 -0.00004 -0.00011 2.07251 A9 1.56770 -0.00059 0.00000 0.00274 0.00274 1.57044 A10 1.99083 -0.00014 0.00000 -0.00346 -0.00353 1.98730 A11 1.49820 0.00049 0.00000 0.00488 0.00490 1.50310 A12 2.13329 0.00016 0.00000 0.00924 0.00923 2.14252 A13 1.98546 0.00019 0.00000 0.00025 0.00025 1.98571 A14 2.07496 -0.00034 0.00000 -0.00017 -0.00017 2.07480 A15 2.07836 0.00002 0.00000 -0.00026 -0.00026 2.07811 A16 2.06982 -0.00092 0.00000 -0.00443 -0.00444 2.06538 A17 2.10157 -0.00023 0.00000 -0.00103 -0.00104 2.10053 A18 2.05939 0.00096 0.00000 0.00315 0.00313 2.06253 A19 2.07782 0.00014 0.00000 0.00320 0.00320 2.08102 A20 2.06247 0.00128 0.00000 0.00082 0.00082 2.06329 A21 1.99613 -0.00116 0.00000 -0.00265 -0.00265 1.99348 A22 0.99181 0.00338 0.00000 0.00256 0.00256 0.99437 D1 -2.86703 0.00021 0.00000 0.00560 0.00559 -2.86144 D2 0.61871 0.00062 0.00000 0.00814 0.00814 0.62685 D3 -0.30779 -0.00030 0.00000 -0.00457 -0.00457 -0.31236 D4 -3.10523 0.00012 0.00000 -0.00203 -0.00202 -3.10726 D5 3.09826 0.00001 0.00000 0.00655 0.00653 3.10479 D6 -0.60998 -0.00027 0.00000 -0.01404 -0.01402 -0.62400 D7 1.61260 -0.00025 0.00000 -0.00096 -0.00095 1.61165 D8 0.30126 0.00036 0.00000 0.00826 0.00823 0.30949 D9 2.87621 0.00008 0.00000 -0.01233 -0.01232 2.86389 D10 -1.18440 0.00011 0.00000 0.00075 0.00076 -1.18365 D11 -2.04525 -0.00003 0.00000 -0.00117 -0.00118 -2.04643 D12 2.15162 0.00049 0.00000 0.00603 0.00603 2.15766 D13 0.12802 0.00030 0.00000 0.00485 0.00485 0.13287 D14 -2.87823 0.00007 0.00000 0.00305 0.00306 -2.87517 D15 0.61220 0.00048 0.00000 0.00989 0.00988 0.62209 D16 -0.32228 -0.00010 0.00000 0.00282 0.00282 -0.31946 D17 -3.11503 0.00031 0.00000 0.00965 0.00965 -3.10539 D18 3.11898 -0.00098 0.00000 -0.01079 -0.01080 3.10819 D19 -0.60907 -0.00090 0.00000 -0.00919 -0.00920 -0.61827 D20 0.32420 -0.00022 0.00000 -0.00252 -0.00251 0.32169 D21 2.87933 -0.00013 0.00000 -0.00092 -0.00091 2.87842 D22 1.86408 -0.00015 0.00000 0.00427 0.00427 1.86836 D23 -1.83743 0.00031 0.00000 0.00764 0.00764 -1.82978 Item Value Threshold Converged? Maximum Force 0.003376 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.022318 0.001800 NO RMS Displacement 0.005344 0.001200 NO Predicted change in Energy=-4.173753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973367 -0.542921 3.824626 2 1 0 -3.001313 -1.574878 3.526227 3 1 0 -2.051589 -0.044826 3.579528 4 6 0 -4.157059 0.185593 3.816257 5 1 0 -4.095897 1.258892 3.856067 6 6 0 -5.358573 -0.416814 4.167268 7 1 0 -6.255168 0.177581 4.185768 8 1 0 -5.522416 -1.441991 3.891510 9 6 0 -2.708374 -0.888911 5.795003 10 1 0 -2.537462 0.135214 6.070728 11 1 0 -1.814054 -1.486890 5.771661 12 6 0 -3.911346 -1.487214 6.148785 13 1 0 -3.982673 -2.559501 6.098276 14 6 0 -5.089171 -0.750665 6.146045 15 1 0 -6.015015 -1.239473 6.392982 16 1 0 -5.043520 0.281400 6.440570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074596 0.000000 3 H 1.076033 1.801631 0.000000 4 C 1.389939 2.125823 2.131229 0.000000 5 H 2.123109 3.055677 2.440358 1.075777 0.000000 6 C 2.412989 2.703465 3.379343 1.389150 2.121129 7 H 3.379314 3.754154 4.252889 2.130414 2.437291 8 H 2.703785 2.550892 3.754470 2.125768 3.054665 9 C 2.017998 2.388244 2.460117 2.677440 3.209010 10 H 2.386389 3.100654 2.544517 2.776377 2.931909 11 H 2.454797 2.541515 2.634657 3.480011 4.051620 12 C 2.678285 2.777348 3.484288 2.880859 3.582138 13 H 3.202308 2.923694 4.049292 3.574012 4.429497 14 C 3.147821 3.449917 4.038827 2.678306 3.204514 15 H 4.041443 4.172911 5.005143 3.481713 4.044846 16 H 3.436307 4.013699 4.152546 2.771644 2.921153 6 7 8 9 10 6 C 0.000000 7 H 1.075885 0.000000 8 H 1.074185 1.801811 0.000000 9 C 3.145784 4.038167 3.442095 0.000000 10 H 3.447689 4.168477 4.018272 1.074274 0.000000 11 H 4.035190 5.000901 4.157996 1.076073 1.801105 12 C 2.677057 3.481161 2.773605 1.389342 2.127421 13 H 3.195779 4.039002 2.913667 2.122895 3.057920 14 C 2.024746 2.462494 2.397615 2.410506 2.702161 15 H 2.462009 2.633915 2.557543 3.378513 3.753264 16 H 2.398888 2.561835 3.114020 2.690594 2.537416 11 12 13 14 15 11 H 0.000000 12 C 2.130929 0.000000 13 H 2.441328 1.075843 0.000000 14 C 3.377660 1.389167 2.120968 0.000000 15 H 4.253861 2.132237 2.441258 1.075685 0.000000 16 H 3.742158 2.120131 3.051767 1.074239 1.805304 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 -0.987123 -1.198538 0.252662 2 1 0 -0.834738 -1.271739 1.313877 3 1 0 -1.322433 -2.114303 -0.202077 4 6 0 -1.413132 0.013660 -0.277453 5 1 0 -1.813422 0.021362 -1.275954 6 6 0 -0.966821 1.214354 0.260021 7 1 0 -1.284562 2.138401 -0.190211 8 1 0 -0.810287 1.279026 1.320771 9 6 0 0.966318 -1.213663 -0.253456 10 1 0 0.810895 -1.285392 -1.314004 11 1 0 1.280925 -2.136326 0.202229 12 6 0 1.413303 -0.010911 0.279333 13 1 0 1.802472 -0.009950 1.282320 14 6 0 0.989664 1.196718 -0.260988 15 1 0 1.322405 2.117298 0.185010 16 1 0 0.835492 1.251891 -1.322673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5937616 4.0288611 2.4708943 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7362031821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000073 -0.000759 -0.000968 Ang= -0.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619291849 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000574526 -0.001008364 -0.000022060 2 1 0.000231940 0.000189748 -0.000043628 3 1 -0.000028593 0.000050554 0.000245749 4 6 -0.000534863 0.000194512 -0.000246555 5 1 0.000201545 0.000015897 0.000393075 6 6 0.000639579 0.000327977 -0.000602233 7 1 -0.000011751 0.000057018 0.000128290 8 1 -0.000185340 -0.000128857 0.000471512 9 6 0.000810264 0.000551277 -0.000763301 10 1 -0.000010582 -0.000136786 0.000496763 11 1 -0.000102378 -0.000036578 0.000040306 12 6 -0.001155064 -0.000368589 -0.000204269 13 1 0.000330168 -0.000039630 0.000086020 14 6 0.001813417 0.000062271 0.000342789 15 1 -0.000085608 0.000123251 -0.000082258 16 1 -0.001338210 0.000146299 -0.000240200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001813417 RMS 0.000500338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001460293 RMS 0.000450267 Search for a saddle point. Step number 24 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.20260 0.01039 0.01369 0.01806 0.02286 Eigenvalues --- 0.02792 0.03880 0.04486 0.04755 0.05442 Eigenvalues --- 0.06638 0.08993 0.09963 0.10213 0.12595 Eigenvalues --- 0.13544 0.13990 0.14669 0.14737 0.15889 Eigenvalues --- 0.16734 0.17667 0.23578 0.29602 0.33031 Eigenvalues --- 0.38251 0.39032 0.39270 0.39531 0.40190 Eigenvalues --- 0.40323 0.40358 0.40393 0.40572 0.41948 Eigenvalues --- 0.44019 0.48373 0.54368 0.67032 0.98697 Eigenvalues --- 1.65133 3.58446 Eigenvectors required to have negative eigenvalues: A22 D22 R8 R3 R11 1 -0.32233 0.30816 -0.30535 -0.25035 -0.24569 D3 R5 D15 R13 D4 1 0.21203 0.20558 -0.19682 0.19562 0.19117 RFO step: Lambda0=5.303643829D-06 Lambda=-3.72693081D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00571493 RMS(Int)= 0.00001721 Iteration 2 RMS(Cart)= 0.00002819 RMS(Int)= 0.00000672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 -0.00018 0.00000 -0.00037 -0.00037 2.03032 R2 2.03341 -0.00006 0.00000 0.00006 0.00006 2.03347 R3 2.62660 0.00009 0.00000 -0.00122 -0.00122 2.62539 R4 2.03292 0.00004 0.00000 0.00021 0.00021 2.03314 R5 2.62511 -0.00093 0.00000 0.00065 0.00065 2.62577 R6 2.03313 0.00004 0.00000 0.00049 0.00049 2.03362 R7 2.02992 0.00003 0.00000 0.00025 0.00025 2.03016 R8 4.53324 -0.00019 0.00000 -0.01811 -0.01811 4.51514 R9 2.03008 0.00000 0.00000 0.00032 0.00032 2.03041 R10 2.03348 -0.00007 0.00000 -0.00026 -0.00026 2.03323 R11 2.62548 0.00082 0.00000 0.00004 0.00004 2.62552 R12 2.03305 0.00001 0.00000 0.00012 0.00012 2.03317 R13 2.62514 -0.00009 0.00000 0.00137 0.00137 2.62651 R14 2.03275 0.00000 0.00000 0.00006 0.00006 2.03281 R15 2.03002 -0.00019 0.00000 -0.00087 -0.00087 2.02915 A1 1.98620 -0.00010 0.00000 -0.00055 -0.00055 1.98565 A2 2.07090 0.00034 0.00000 0.00237 0.00237 2.07327 A3 2.07778 -0.00014 0.00000 -0.00099 -0.00099 2.07679 A4 2.06495 0.00054 0.00000 -0.00022 -0.00024 2.06471 A5 2.10339 -0.00131 0.00000 -0.00058 -0.00059 2.10280 A6 2.06289 0.00064 0.00000 -0.00220 -0.00221 2.06068 A7 2.07780 0.00067 0.00000 -0.00213 -0.00212 2.07568 A8 2.07251 -0.00019 0.00000 0.00493 0.00492 2.07742 A9 1.57044 -0.00059 0.00000 0.00445 0.00443 1.57487 A10 1.98730 -0.00008 0.00000 -0.00235 -0.00235 1.98496 A11 1.50310 0.00005 0.00000 -0.00768 -0.00768 1.49542 A12 2.14252 0.00008 0.00000 0.00077 0.00074 2.14326 A13 1.98571 0.00013 0.00000 0.00208 0.00208 1.98778 A14 2.07480 -0.00034 0.00000 -0.00334 -0.00334 2.07146 A15 2.07811 -0.00008 0.00000 0.00023 0.00023 2.07833 A16 2.06538 -0.00012 0.00000 -0.00192 -0.00192 2.06346 A17 2.10053 -0.00020 0.00000 0.00163 0.00163 2.10216 A18 2.06253 0.00035 0.00000 0.00063 0.00063 2.06315 A19 2.08102 0.00019 0.00000 -0.00328 -0.00329 2.07773 A20 2.06329 0.00021 0.00000 0.00233 0.00233 2.06562 A21 1.99348 -0.00011 0.00000 0.00189 0.00189 1.99537 A22 0.99437 -0.00112 0.00000 0.00174 0.00174 0.99611 D1 -2.86144 -0.00006 0.00000 -0.00845 -0.00845 -2.86989 D2 0.62685 0.00025 0.00000 0.00166 0.00166 0.62851 D3 -0.31236 0.00009 0.00000 -0.00713 -0.00713 -0.31949 D4 -3.10726 0.00039 0.00000 0.00298 0.00298 -3.10427 D5 3.10479 -0.00033 0.00000 -0.00504 -0.00503 3.09975 D6 -0.62400 0.00037 0.00000 -0.00497 -0.00498 -0.62898 D7 1.61165 -0.00003 0.00000 0.00118 0.00119 1.61284 D8 0.30949 -0.00001 0.00000 0.00468 0.00467 0.31417 D9 2.86389 0.00069 0.00000 0.00475 0.00473 2.86862 D10 -1.18365 0.00029 0.00000 0.01089 0.01090 -1.17274 D11 -2.04643 0.00146 0.00000 0.00529 0.00528 -2.04114 D12 2.15766 0.00075 0.00000 0.00747 0.00748 2.16514 D13 0.13287 0.00080 0.00000 0.01538 0.01538 0.14825 D14 -2.87517 0.00052 0.00000 0.00244 0.00244 -2.87273 D15 0.62209 0.00037 0.00000 0.00127 0.00127 0.62335 D16 -0.31946 0.00003 0.00000 0.00123 0.00123 -0.31823 D17 -3.10539 -0.00012 0.00000 0.00005 0.00006 -3.10533 D18 3.10819 -0.00003 0.00000 -0.00239 -0.00239 3.10579 D19 -0.61827 0.00047 0.00000 -0.00005 -0.00005 -0.61832 D20 0.32169 -0.00008 0.00000 -0.00305 -0.00305 0.31864 D21 2.87842 0.00042 0.00000 -0.00071 -0.00071 2.87770 D22 1.86836 -0.00049 0.00000 0.00030 0.00029 1.86865 D23 -1.82978 0.00007 0.00000 0.00082 0.00083 -1.82896 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.015001 0.001800 NO RMS Displacement 0.005722 0.001200 NO Predicted change in Energy=-1.600846D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973992 -0.546547 3.824144 2 1 0 -3.001763 -1.578602 3.526779 3 1 0 -2.051605 -0.049339 3.579400 4 6 0 -4.155587 0.184141 3.815927 5 1 0 -4.092104 1.257118 3.863133 6 6 0 -5.357820 -0.415869 4.169935 7 1 0 -6.251650 0.182997 4.192567 8 1 0 -5.530354 -1.439852 3.894536 9 6 0 -2.707198 -0.886230 5.793560 10 1 0 -2.540394 0.138456 6.070377 11 1 0 -1.812248 -1.483099 5.772306 12 6 0 -3.910061 -1.485132 6.146787 13 1 0 -3.977958 -2.557806 6.098423 14 6 0 -5.090372 -0.751211 6.141901 15 1 0 -6.013782 -1.245578 6.387019 16 1 0 -5.050109 0.281148 6.434504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074400 0.000000 3 H 1.076064 1.801171 0.000000 4 C 1.389294 2.126541 2.130070 0.000000 5 H 2.122475 3.056679 2.439461 1.075890 0.000000 6 C 2.412320 2.704922 3.378482 1.389495 2.120154 7 H 3.378019 3.756098 4.250921 2.129633 2.434318 8 H 2.708863 2.558959 3.759592 2.129206 3.056665 9 C 2.016225 2.388398 2.456154 2.674800 3.199758 10 H 2.388054 3.103392 2.545417 2.773712 2.920811 11 H 2.454000 2.542923 2.630930 3.478267 4.043695 12 C 2.674292 2.774560 3.479488 2.877439 3.573255 13 H 3.197727 2.919786 4.043355 3.572060 4.423030 14 C 3.145307 3.447568 4.036477 2.675605 3.197298 15 H 4.036992 4.167030 5.001256 3.479583 4.040586 16 H 3.436469 4.013633 4.153536 2.768848 2.912428 6 7 8 9 10 6 C 0.000000 7 H 1.076143 0.000000 8 H 1.074316 1.800758 0.000000 9 C 3.143755 4.033555 3.447172 0.000000 10 H 3.443377 4.159516 4.020597 1.074446 0.000000 11 H 4.034558 4.997974 4.165598 1.075937 1.802355 12 C 2.673438 3.476301 2.774893 1.389364 2.125527 13 H 3.195463 4.039055 2.918368 2.121777 3.055684 14 C 2.018077 2.453817 2.391330 2.412279 2.701668 15 H 2.456454 2.629264 2.546353 3.378583 3.752365 16 H 2.389307 2.545509 3.105465 2.694960 2.540004 11 12 13 14 15 11 H 0.000000 12 C 2.130977 0.000000 13 H 2.439601 1.075909 0.000000 14 C 3.379106 1.389891 2.122060 0.000000 15 H 4.252903 2.130901 2.439223 1.075717 0.000000 16 H 3.746307 2.121847 3.053214 1.073780 1.806049 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 -0.980899 -1.201742 0.255581 2 1 0 -0.827389 -1.274630 1.316456 3 1 0 -1.311780 -2.119318 -0.198827 4 6 0 -1.412145 0.006966 -0.276576 5 1 0 -1.805249 0.012044 -1.278066 6 6 0 -0.969000 1.210547 0.257945 7 1 0 -1.288132 2.131538 -0.198142 8 1 0 -0.813948 1.284293 1.318452 9 6 0 0.969378 -1.210601 -0.255794 10 1 0 0.814726 -1.278445 -1.316885 11 1 0 1.289049 -2.132394 0.197801 12 6 0 1.411294 -0.006442 0.278102 13 1 0 1.802766 -0.007301 1.280263 14 6 0 0.981863 1.201644 -0.258472 15 1 0 1.311805 2.120445 0.193313 16 1 0 0.825212 1.261536 -1.319075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5921536 4.0415027 2.4749589 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8555758981 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000059 -0.000133 -0.001967 Ang= -0.23 deg. Keep R1 ints in memory in canonical form, NReq=4724783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619303453 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080268 -0.000362121 -0.000486229 2 1 0.000046815 0.000084579 -0.000054334 3 1 0.000017172 0.000008211 0.000168664 4 6 -0.000672058 -0.000008040 0.000076063 5 1 0.000248986 -0.000042963 -0.000032666 6 6 -0.000372921 0.000319517 -0.000308826 7 1 0.000026759 -0.000019616 -0.000090396 8 1 0.000271147 0.000029106 -0.000014839 9 6 -0.000170982 0.000581752 0.000070700 10 1 0.000332028 -0.000187480 0.000097406 11 1 -0.000019636 -0.000003996 0.000042894 12 6 -0.000630993 -0.000591636 0.000191766 13 1 0.000055348 0.000004190 0.000062472 14 6 0.002149503 -0.000477444 -0.000240181 15 1 -0.000184726 0.000405576 0.000115769 16 1 -0.001176709 0.000260365 0.000401738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149503 RMS 0.000442801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001290625 RMS 0.000347995 Search for a saddle point. Step number 25 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.20916 0.00910 0.01637 0.01710 0.02037 Eigenvalues --- 0.02945 0.03773 0.04369 0.04774 0.05576 Eigenvalues --- 0.06647 0.09080 0.10064 0.10335 0.12600 Eigenvalues --- 0.13390 0.13904 0.14626 0.14715 0.15939 Eigenvalues --- 0.16793 0.17707 0.23571 0.29611 0.32928 Eigenvalues --- 0.38261 0.39033 0.39272 0.39533 0.40191 Eigenvalues --- 0.40323 0.40357 0.40393 0.40581 0.41928 Eigenvalues --- 0.43971 0.48367 0.54350 0.66822 0.98667 Eigenvalues --- 1.65267 3.59763 Eigenvectors required to have negative eigenvalues: A22 D22 R8 R3 R11 1 -0.31849 0.31129 -0.28980 -0.24756 -0.24700 D3 R5 D15 D4 R13 1 0.22103 0.20595 -0.19763 0.19357 0.19244 RFO step: Lambda0=1.841821055D-07 Lambda=-1.22590554D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00261862 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03032 -0.00007 0.00000 -0.00002 -0.00002 2.03030 R2 2.03347 -0.00002 0.00000 -0.00007 -0.00007 2.03339 R3 2.62539 0.00026 0.00000 0.00005 0.00005 2.62544 R4 2.03314 -0.00003 0.00000 -0.00007 -0.00007 2.03306 R5 2.62577 -0.00030 0.00000 0.00021 0.00021 2.62598 R6 2.03362 -0.00004 0.00000 -0.00022 -0.00022 2.03340 R7 2.03016 -0.00007 0.00000 0.00014 0.00014 2.03031 R8 4.51514 0.00075 0.00000 0.00268 0.00268 4.51782 R9 2.03041 -0.00010 0.00000 -0.00037 -0.00037 2.03004 R10 2.03323 -0.00001 0.00000 -0.00001 -0.00001 2.03322 R11 2.62552 0.00024 0.00000 -0.00054 -0.00054 2.62497 R12 2.03317 -0.00001 0.00000 -0.00002 -0.00002 2.03316 R13 2.62651 -0.00026 0.00000 0.00006 0.00006 2.62657 R14 2.03281 0.00000 0.00000 0.00003 0.00003 2.03284 R15 2.02915 0.00011 0.00000 -0.00072 -0.00072 2.02843 A1 1.98565 -0.00002 0.00000 0.00119 0.00118 1.98683 A2 2.07327 0.00004 0.00000 0.00071 0.00070 2.07397 A3 2.07679 0.00003 0.00000 0.00108 0.00107 2.07786 A4 2.06471 -0.00007 0.00000 -0.00118 -0.00118 2.06353 A5 2.10280 -0.00019 0.00000 -0.00079 -0.00079 2.10201 A6 2.06068 0.00029 0.00000 0.00209 0.00209 2.06277 A7 2.07568 0.00017 0.00000 0.00203 0.00203 2.07770 A8 2.07742 -0.00051 0.00000 -0.00305 -0.00305 2.07437 A9 1.57487 0.00079 0.00000 0.00214 0.00214 1.57701 A10 1.98496 0.00017 0.00000 0.00082 0.00082 1.98577 A11 1.49542 -0.00036 0.00000 0.00020 0.00019 1.49561 A12 2.14326 -0.00008 0.00000 -0.00113 -0.00113 2.14213 A13 1.98778 -0.00020 0.00000 -0.00080 -0.00080 1.98698 A14 2.07146 0.00036 0.00000 0.00095 0.00095 2.07241 A15 2.07833 -0.00022 0.00000 -0.00090 -0.00090 2.07744 A16 2.06346 0.00004 0.00000 0.00036 0.00036 2.06382 A17 2.10216 -0.00001 0.00000 -0.00019 -0.00019 2.10197 A18 2.06315 0.00002 0.00000 -0.00115 -0.00115 2.06201 A19 2.07773 -0.00011 0.00000 0.00036 0.00036 2.07809 A20 2.06562 0.00061 0.00000 0.00178 0.00178 2.06740 A21 1.99537 -0.00058 0.00000 -0.00125 -0.00126 1.99412 A22 0.99611 0.00129 0.00000 0.00073 0.00073 0.99684 D1 -2.86989 0.00015 0.00000 -0.00373 -0.00373 -2.87362 D2 0.62851 -0.00001 0.00000 -0.00455 -0.00455 0.62396 D3 -0.31949 0.00023 0.00000 0.00205 0.00205 -0.31744 D4 -3.10427 0.00007 0.00000 0.00123 0.00123 -3.10305 D5 3.09975 0.00032 0.00000 0.00227 0.00227 3.10203 D6 -0.62898 0.00007 0.00000 0.00216 0.00216 -0.62681 D7 1.61284 0.00030 0.00000 0.00095 0.00095 1.61379 D8 0.31417 0.00023 0.00000 0.00211 0.00211 0.31627 D9 2.86862 -0.00002 0.00000 0.00200 0.00200 2.87062 D10 -1.17274 0.00021 0.00000 0.00078 0.00078 -1.17196 D11 -2.04114 0.00017 0.00000 0.00315 0.00315 -2.03799 D12 2.16514 0.00005 0.00000 0.00130 0.00130 2.16644 D13 0.14825 0.00011 0.00000 0.00044 0.00044 0.14869 D14 -2.87273 0.00027 0.00000 -0.00101 -0.00101 -2.87375 D15 0.62335 0.00012 0.00000 0.00228 0.00228 0.62564 D16 -0.31823 0.00009 0.00000 -0.00263 -0.00263 -0.32086 D17 -3.10533 -0.00006 0.00000 0.00067 0.00067 -3.10466 D18 3.10579 0.00044 0.00000 -0.00739 -0.00739 3.09841 D19 -0.61832 0.00010 0.00000 -0.00617 -0.00617 -0.62449 D20 0.31864 0.00029 0.00000 -0.00439 -0.00439 0.31424 D21 2.87770 -0.00005 0.00000 -0.00317 -0.00317 2.87453 D22 1.86865 0.00104 0.00000 0.00197 0.00197 1.87062 D23 -1.82896 0.00084 0.00000 0.00360 0.00359 -1.82536 Item Value Threshold Converged? Maximum Force 0.001291 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.007203 0.001800 NO RMS Displacement 0.002618 0.001200 NO Predicted change in Energy=-6.039211D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.974761 -0.546493 3.822252 2 1 0 -3.004003 -1.579313 3.527740 3 1 0 -2.051171 -0.050898 3.578946 4 6 0 -4.155444 0.185735 3.815609 5 1 0 -4.089274 1.258483 3.863440 6 6 0 -5.357837 -0.414186 4.169664 7 1 0 -6.252757 0.182839 4.192348 8 1 0 -5.527356 -1.438480 3.893251 9 6 0 -2.707691 -0.886104 5.792536 10 1 0 -2.539939 0.138922 6.066754 11 1 0 -1.812706 -1.482938 5.771983 12 6 0 -3.909165 -1.484953 6.149428 13 1 0 -3.977236 -2.557660 6.102235 14 6 0 -5.090213 -0.752169 6.143299 15 1 0 -6.013989 -1.247752 6.384633 16 1 0 -5.053456 0.279562 6.437183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074389 0.000000 3 H 1.076024 1.801823 0.000000 4 C 1.389321 2.126988 2.130719 0.000000 5 H 2.121738 3.056729 2.439113 1.075851 0.000000 6 C 2.411898 2.703724 3.378603 1.389607 2.121520 7 H 3.378484 3.755168 4.252554 2.130883 2.438411 8 H 2.704889 2.553574 3.756066 2.127497 3.056563 9 C 2.017097 2.386973 2.455314 2.674521 3.198348 10 H 2.386766 3.100690 2.542461 2.771227 2.916924 11 H 2.455352 2.542656 2.630022 3.478547 4.042361 12 C 2.677605 2.775152 3.480809 2.880722 3.575559 13 H 3.201261 2.921022 4.044820 3.575840 4.425799 14 C 3.147174 3.446388 4.037754 2.677984 3.200368 15 H 4.036641 4.163146 5.000826 3.479793 4.042543 16 H 3.441105 4.015039 4.158417 2.772703 2.917548 6 7 8 9 10 6 C 0.000000 7 H 1.076028 0.000000 8 H 1.074392 1.801206 0.000000 9 C 3.143197 4.033699 3.444258 0.000000 10 H 3.441718 4.159368 4.017085 1.074250 0.000000 11 H 4.034552 4.998411 4.162959 1.075933 1.801718 12 C 2.676688 3.479097 2.776876 1.389076 2.125696 13 H 3.199276 4.041781 2.921480 2.121735 3.055918 14 C 2.020170 2.456004 2.392662 2.411926 2.702554 15 H 2.455902 2.628633 2.545619 3.378309 3.754056 16 H 2.390727 2.546951 3.106098 2.697584 2.544556 11 12 13 14 15 11 H 0.000000 12 C 2.130166 0.000000 13 H 2.439115 1.075900 0.000000 14 C 3.378454 1.389923 2.121368 0.000000 15 H 4.252227 2.131167 2.438026 1.075735 0.000000 16 H 3.748514 2.122668 3.052911 1.073400 1.805014 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 -0.993174 -1.192615 0.256528 2 1 0 -0.837233 -1.265463 1.317041 3 1 0 -1.330227 -2.108156 -0.197353 4 6 0 -1.412976 0.019459 -0.277191 5 1 0 -1.805405 0.025795 -1.278896 6 6 0 -0.959030 1.219041 0.257547 7 1 0 -1.269423 2.143963 -0.196337 8 1 0 -0.803515 1.287888 1.318393 9 6 0 0.957577 -1.218722 -0.255891 10 1 0 0.799603 -1.286065 -1.316326 11 1 0 1.269828 -2.143417 0.196956 12 6 0 1.413739 -0.019612 0.276632 13 1 0 1.806549 -0.023980 1.278252 14 6 0 0.994138 1.192925 -0.257760 15 1 0 1.329383 2.108392 0.196924 16 1 0 0.838791 1.258188 -1.317852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5935674 4.0354497 2.4727860 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8060741393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000088 -0.000113 0.004535 Ang= -0.52 deg. Keep R1 ints in memory in canonical form, NReq=4724783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619307653 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008772 -0.000615671 0.000046592 2 1 0.000038393 0.000188431 -0.000308230 3 1 -0.000044403 -0.000000265 0.000026769 4 6 -0.000574581 -0.000163555 0.000240655 5 1 0.000040432 -0.000007054 -0.000037880 6 6 0.000086396 0.000085268 -0.000391267 7 1 0.000066744 0.000072319 -0.000035989 8 1 0.000056762 0.000075292 0.000088147 9 6 0.000401694 0.000637561 0.000350156 10 1 0.000264254 -0.000064991 0.000245770 11 1 0.000038706 0.000003488 -0.000052211 12 6 -0.001204215 -0.000469687 -0.000498408 13 1 0.000165513 -0.000021523 0.000052446 14 6 0.001738194 -0.000593649 -0.000382089 15 1 -0.000100988 0.000312434 0.000321006 16 1 -0.000981675 0.000561602 0.000334533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001738194 RMS 0.000433730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000765187 RMS 0.000323682 Search for a saddle point. Step number 26 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.21096 0.00458 0.01409 0.01807 0.02308 Eigenvalues --- 0.03508 0.03854 0.04283 0.05099 0.05560 Eigenvalues --- 0.06750 0.09097 0.10071 0.10648 0.12668 Eigenvalues --- 0.13307 0.13849 0.14592 0.14756 0.15945 Eigenvalues --- 0.16848 0.17719 0.23759 0.29195 0.32954 Eigenvalues --- 0.38253 0.39045 0.39293 0.39596 0.40190 Eigenvalues --- 0.40322 0.40387 0.40396 0.40577 0.41921 Eigenvalues --- 0.43863 0.48503 0.54330 0.66879 0.99132 Eigenvalues --- 1.66271 3.60650 Eigenvectors required to have negative eigenvalues: A22 D22 R8 R3 R11 1 0.33222 -0.30668 0.28508 0.24875 0.24406 D3 R5 D15 D16 R13 1 -0.21326 -0.20503 0.20180 -0.19664 -0.19376 RFO step: Lambda0=3.726717357D-07 Lambda=-1.64228806D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00700404 RMS(Int)= 0.00002794 Iteration 2 RMS(Cart)= 0.00003522 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03030 -0.00010 0.00000 -0.00019 -0.00019 2.03011 R2 2.03339 -0.00004 0.00000 -0.00004 -0.00004 2.03335 R3 2.62544 0.00023 0.00000 0.00067 0.00067 2.62611 R4 2.03306 -0.00001 0.00000 0.00015 0.00015 2.03321 R5 2.62598 -0.00071 0.00000 -0.00175 -0.00175 2.62423 R6 2.03340 -0.00002 0.00000 0.00003 0.00003 2.03343 R7 2.03031 -0.00010 0.00000 -0.00039 -0.00039 2.02992 R8 4.51782 0.00050 0.00000 -0.00608 -0.00608 4.51174 R9 2.03004 0.00004 0.00000 0.00080 0.00080 2.03084 R10 2.03322 0.00003 0.00000 0.00055 0.00055 2.03377 R11 2.62497 0.00072 0.00000 0.00303 0.00303 2.62801 R12 2.03316 0.00001 0.00000 0.00008 0.00008 2.03324 R13 2.62657 -0.00033 0.00000 -0.00109 -0.00109 2.62548 R14 2.03284 0.00001 0.00000 0.00053 0.00053 2.03338 R15 2.02843 0.00013 0.00000 -0.00024 -0.00024 2.02820 A1 1.98683 -0.00002 0.00000 -0.00018 -0.00018 1.98665 A2 2.07397 -0.00007 0.00000 -0.00134 -0.00134 2.07263 A3 2.07786 -0.00006 0.00000 -0.00103 -0.00103 2.07682 A4 2.06353 0.00024 0.00000 -0.00153 -0.00154 2.06199 A5 2.10201 -0.00038 0.00000 -0.00012 -0.00013 2.10188 A6 2.06277 0.00016 0.00000 -0.00155 -0.00157 2.06120 A7 2.07770 0.00026 0.00000 -0.00308 -0.00308 2.07462 A8 2.07437 -0.00042 0.00000 -0.00101 -0.00104 2.07334 A9 1.57701 0.00047 0.00000 0.00793 0.00793 1.58494 A10 1.98577 0.00011 0.00000 -0.00062 -0.00063 1.98515 A11 1.49561 -0.00035 0.00000 -0.00378 -0.00377 1.49185 A12 2.14213 0.00003 0.00000 0.00280 0.00279 2.14492 A13 1.98698 -0.00016 0.00000 -0.00205 -0.00205 1.98493 A14 2.07241 0.00014 0.00000 0.00485 0.00485 2.07726 A15 2.07744 -0.00006 0.00000 -0.00188 -0.00188 2.07556 A16 2.06382 0.00003 0.00000 -0.00257 -0.00257 2.06125 A17 2.10197 0.00002 0.00000 0.00306 0.00306 2.10502 A18 2.06201 0.00008 0.00000 0.00082 0.00082 2.06283 A19 2.07809 0.00006 0.00000 -0.00441 -0.00441 2.07369 A20 2.06740 0.00006 0.00000 0.00407 0.00407 2.07147 A21 1.99412 -0.00014 0.00000 -0.00183 -0.00184 1.99228 A22 0.99684 -0.00042 0.00000 -0.00231 -0.00231 0.99453 D1 -2.87362 0.00036 0.00000 -0.00596 -0.00596 -2.87958 D2 0.62396 0.00025 0.00000 0.00435 0.00435 0.62831 D3 -0.31744 0.00008 0.00000 -0.01069 -0.01068 -0.32813 D4 -3.10305 -0.00003 0.00000 -0.00038 -0.00038 -3.10342 D5 3.10203 0.00025 0.00000 -0.00030 -0.00031 3.10172 D6 -0.62681 0.00021 0.00000 -0.00911 -0.00910 -0.63592 D7 1.61379 0.00039 0.00000 -0.00051 -0.00050 1.61329 D8 0.31627 0.00011 0.00000 0.01000 0.00999 0.32626 D9 2.87062 0.00007 0.00000 0.00120 0.00120 2.87181 D10 -1.17196 0.00026 0.00000 0.00979 0.00980 -1.16217 D11 -2.03799 0.00060 0.00000 0.01062 0.01061 -2.02739 D12 2.16644 0.00036 0.00000 0.01423 0.01424 2.18068 D13 0.14869 0.00045 0.00000 0.01691 0.01693 0.16562 D14 -2.87375 0.00047 0.00000 0.00770 0.00770 -2.86605 D15 0.62564 0.00006 0.00000 0.00346 0.00346 0.62910 D16 -0.32086 0.00028 0.00000 0.00871 0.00871 -0.31215 D17 -3.10466 -0.00013 0.00000 0.00447 0.00447 -3.10019 D18 3.09841 0.00077 0.00000 -0.00543 -0.00543 3.09297 D19 -0.62449 0.00068 0.00000 -0.00999 -0.00999 -0.63448 D20 0.31424 0.00036 0.00000 -0.00899 -0.00900 0.30525 D21 2.87453 0.00027 0.00000 -0.01355 -0.01355 2.86098 D22 1.87062 0.00069 0.00000 0.00389 0.00389 1.87451 D23 -1.82536 0.00066 0.00000 -0.00141 -0.00141 -1.82677 Item Value Threshold Converged? Maximum Force 0.000765 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.023814 0.001800 NO RMS Displacement 0.007007 0.001200 NO Predicted change in Energy=-8.074860D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975255 -0.551051 3.823939 2 1 0 -3.007674 -1.583292 3.528097 3 1 0 -2.051360 -0.057266 3.578229 4 6 0 -4.154635 0.183937 3.816137 5 1 0 -4.084752 1.256195 3.870901 6 6 0 -5.357216 -0.412166 4.172366 7 1 0 -6.249089 0.189492 4.193449 8 1 0 -5.531487 -1.434080 3.890939 9 6 0 -2.706540 -0.881277 5.790584 10 1 0 -2.534218 0.144070 6.062408 11 1 0 -1.812360 -1.479818 5.769293 12 6 0 -3.909014 -1.481160 6.148621 13 1 0 -3.971867 -2.554486 6.107678 14 6 0 -5.092587 -0.753586 6.140352 15 1 0 -6.012886 -1.257672 6.378601 16 1 0 -5.066057 0.276757 6.439703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074288 0.000000 3 H 1.076001 1.801611 0.000000 4 C 1.389678 2.126402 2.130386 0.000000 5 H 2.121162 3.056190 2.438343 1.075928 0.000000 6 C 2.411313 2.703141 3.377519 1.388682 2.119781 7 H 3.376822 3.753962 4.249742 2.128175 2.434388 8 H 2.705282 2.554124 3.755620 2.125863 3.054673 9 C 2.012200 2.387960 2.450055 2.670225 3.186446 10 H 2.385047 3.103332 2.538667 2.770031 2.905801 11 H 2.449354 2.542134 2.623268 3.474069 4.031554 12 C 2.672293 2.773083 3.476386 2.876344 3.565389 13 H 3.197257 2.920124 4.040120 3.575405 4.420091 14 C 3.144819 3.443712 4.037127 2.675945 3.194583 15 H 4.031478 4.154841 4.997674 3.478154 4.040518 16 H 3.449484 4.021712 4.169892 2.778921 2.919076 6 7 8 9 10 6 C 0.000000 7 H 1.076045 0.000000 8 H 1.074189 1.800681 0.000000 9 C 3.140824 4.030761 3.448850 0.000000 10 H 3.442524 4.158766 4.023612 1.074672 0.000000 11 H 4.031881 4.995442 4.166799 1.076226 1.801113 12 C 2.673129 3.477028 2.780604 1.390681 2.130462 13 H 3.202212 4.047151 2.932857 2.121610 3.057955 14 C 2.014836 2.453024 2.390724 2.414925 2.712400 15 H 2.451990 2.631533 2.539946 3.379254 3.763773 16 H 2.387509 2.540243 3.104800 2.707345 2.563234 11 12 13 14 15 11 H 0.000000 12 C 2.130692 0.000000 13 H 2.435753 1.075945 0.000000 14 C 3.380087 1.389344 2.121396 0.000000 15 H 4.250297 2.128172 2.433287 1.076018 0.000000 16 H 3.757865 2.124558 3.053429 1.073276 1.804075 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 -0.992923 -1.189596 0.259594 2 1 0 -0.839700 -1.259814 1.320578 3 1 0 -1.333449 -2.104988 -0.191934 4 6 0 -1.411213 0.022291 -0.276659 5 1 0 -1.796050 0.026816 -1.281398 6 6 0 -0.954135 1.221398 0.254059 7 1 0 -1.264839 2.144183 -0.203985 8 1 0 -0.805191 1.294072 1.315386 9 6 0 0.951124 -1.222353 -0.258630 10 1 0 0.791880 -1.294124 -1.319012 11 1 0 1.260570 -2.147255 0.196410 12 6 0 1.411406 -0.023354 0.274788 13 1 0 1.809865 -0.033119 1.274184 14 6 0 0.995355 1.192163 -0.254076 15 1 0 1.333683 2.102393 0.209420 16 1 0 0.845550 1.268543 -1.314098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904450 4.0493515 2.4765172 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9156724662 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000016 0.000052 0.001274 Ang= 0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724797. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619296084 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024032 -0.000165448 -0.000246164 2 1 0.000139036 0.000009986 -0.000178517 3 1 0.000033598 -0.000021030 -0.000015341 4 6 0.000351142 0.000579659 0.000666870 5 1 0.000048540 0.000038141 -0.000436539 6 6 -0.000838610 0.000085909 -0.001301267 7 1 -0.000108477 -0.000066470 0.000211882 8 1 -0.000005791 -0.000209204 0.000253728 9 6 -0.000306552 -0.000061320 0.000103526 10 1 -0.000260307 -0.000323727 0.000243932 11 1 -0.000099768 0.000028246 0.000263956 12 6 0.000713911 -0.000243023 0.000166973 13 1 -0.000026888 0.000064677 -0.000289722 14 6 0.001110128 -0.000944602 0.000076119 15 1 -0.000113468 0.000519492 0.000359505 16 1 -0.000612460 0.000708715 0.000121058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301267 RMS 0.000417186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002219778 RMS 0.000515431 Search for a saddle point. Step number 27 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.21940 0.00483 0.01908 0.02093 0.02503 Eigenvalues --- 0.03526 0.03750 0.04173 0.05138 0.05754 Eigenvalues --- 0.06786 0.09101 0.10067 0.10690 0.12817 Eigenvalues --- 0.13145 0.14022 0.14565 0.14831 0.15956 Eigenvalues --- 0.16877 0.17720 0.23784 0.29386 0.32942 Eigenvalues --- 0.38263 0.39066 0.39305 0.39634 0.40194 Eigenvalues --- 0.40326 0.40393 0.40400 0.40609 0.41874 Eigenvalues --- 0.43953 0.48708 0.54309 0.67075 0.99194 Eigenvalues --- 1.67345 3.60876 Eigenvectors required to have negative eigenvalues: A22 D22 R8 R11 R3 1 -0.31778 0.30635 -0.30282 -0.25827 -0.25020 R5 D3 R13 D15 D4 1 0.21797 0.20581 0.20219 -0.20123 0.18875 RFO step: Lambda0=1.842064087D-08 Lambda=-3.35710898D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00760676 RMS(Int)= 0.00002711 Iteration 2 RMS(Cart)= 0.00004217 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03011 0.00004 0.00000 0.00008 0.00008 2.03019 R2 2.03335 0.00002 0.00000 0.00001 0.00001 2.03336 R3 2.62611 0.00022 0.00000 -0.00058 -0.00058 2.62553 R4 2.03321 0.00002 0.00000 -0.00016 -0.00016 2.03305 R5 2.62423 0.00072 0.00000 0.00104 0.00104 2.62527 R6 2.03343 0.00006 0.00000 -0.00004 -0.00004 2.03339 R7 2.02992 0.00013 0.00000 0.00020 0.00020 2.03012 R8 4.51174 0.00097 0.00000 0.00757 0.00757 4.51931 R9 2.03084 -0.00029 0.00000 -0.00042 -0.00042 2.03042 R10 2.03377 -0.00010 0.00000 -0.00031 -0.00031 2.03346 R11 2.62801 -0.00089 0.00000 -0.00191 -0.00191 2.62609 R12 2.03324 -0.00005 0.00000 -0.00011 -0.00011 2.03313 R13 2.62548 0.00030 0.00000 0.00053 0.00053 2.62601 R14 2.03338 -0.00007 0.00000 -0.00033 -0.00033 2.03305 R15 2.02820 0.00064 0.00000 0.00084 0.00084 2.02904 A1 1.98665 -0.00012 0.00000 -0.00032 -0.00033 1.98632 A2 2.07263 0.00011 0.00000 0.00104 0.00104 2.07367 A3 2.07682 -0.00004 0.00000 0.00075 0.00075 2.07758 A4 2.06199 -0.00012 0.00000 0.00150 0.00149 2.06348 A5 2.10188 0.00018 0.00000 0.00005 0.00004 2.10192 A6 2.06120 0.00005 0.00000 0.00119 0.00118 2.06238 A7 2.07462 -0.00006 0.00000 0.00285 0.00285 2.07747 A8 2.07334 0.00006 0.00000 0.00053 0.00051 2.07384 A9 1.58494 0.00083 0.00000 -0.00898 -0.00898 1.57595 A10 1.98515 0.00000 0.00000 0.00062 0.00061 1.98575 A11 1.49185 -0.00046 0.00000 0.00469 0.00470 1.49655 A12 2.14492 -0.00046 0.00000 -0.00120 -0.00122 2.14370 A13 1.98493 0.00021 0.00000 0.00111 0.00111 1.98604 A14 2.07726 -0.00049 0.00000 -0.00245 -0.00245 2.07481 A15 2.07556 -0.00003 0.00000 0.00101 0.00101 2.07657 A16 2.06125 0.00009 0.00000 0.00182 0.00182 2.06306 A17 2.10502 0.00007 0.00000 -0.00227 -0.00227 2.10276 A18 2.06283 -0.00008 0.00000 0.00016 0.00016 2.06298 A19 2.07369 -0.00019 0.00000 0.00325 0.00325 2.07694 A20 2.07147 0.00058 0.00000 -0.00334 -0.00334 2.06813 A21 1.99228 -0.00054 0.00000 0.00019 0.00019 1.99247 A22 0.99453 0.00222 0.00000 0.00016 0.00016 0.99469 D1 -2.87958 0.00033 0.00000 0.00536 0.00536 -2.87422 D2 0.62831 -0.00004 0.00000 -0.00319 -0.00319 0.62512 D3 -0.32813 0.00020 0.00000 0.00792 0.00792 -0.32021 D4 -3.10342 -0.00017 0.00000 -0.00063 -0.00063 -3.10405 D5 3.10172 0.00022 0.00000 0.00261 0.00261 3.10432 D6 -0.63592 0.00023 0.00000 0.00998 0.00997 -0.62594 D7 1.61329 0.00029 0.00000 0.00230 0.00231 1.61560 D8 0.32626 -0.00011 0.00000 -0.00599 -0.00600 0.32026 D9 2.87181 -0.00011 0.00000 0.00137 0.00137 2.87318 D10 -1.16217 -0.00004 0.00000 -0.00630 -0.00629 -1.16846 D11 -2.02739 -0.00054 0.00000 -0.01084 -0.01085 -2.03824 D12 2.18068 -0.00042 0.00000 -0.01431 -0.01431 2.16637 D13 0.16562 -0.00001 0.00000 -0.01797 -0.01796 0.14765 D14 -2.86605 0.00035 0.00000 -0.00147 -0.00147 -2.86752 D15 0.62910 0.00011 0.00000 -0.00060 -0.00060 0.62850 D16 -0.31215 -0.00014 0.00000 -0.00170 -0.00170 -0.31386 D17 -3.10019 -0.00039 0.00000 -0.00083 -0.00083 -3.10102 D18 3.09297 0.00087 0.00000 0.00880 0.00880 3.10177 D19 -0.63448 0.00042 0.00000 0.00904 0.00904 -0.62544 D20 0.30525 0.00060 0.00000 0.00934 0.00935 0.31459 D21 2.86098 0.00015 0.00000 0.00958 0.00958 2.87056 D22 1.87451 0.00147 0.00000 -0.00259 -0.00259 1.87192 D23 -1.82677 0.00113 0.00000 -0.00130 -0.00130 -1.82807 Item Value Threshold Converged? Maximum Force 0.002220 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.022024 0.001800 NO RMS Displacement 0.007613 0.001200 NO Predicted change in Energy=-1.681827D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.974956 -0.546005 3.822535 2 1 0 -3.003526 -1.578196 3.525966 3 1 0 -2.051938 -0.049493 3.579004 4 6 0 -4.156189 0.185430 3.816263 5 1 0 -4.090777 1.258093 3.866794 6 6 0 -5.357871 -0.415618 4.169348 7 1 0 -6.253503 0.180394 4.190240 8 1 0 -5.525654 -1.439949 3.892396 9 6 0 -2.707084 -0.886213 5.792872 10 1 0 -2.534828 0.137857 6.068653 11 1 0 -1.813827 -1.485781 5.770059 12 6 0 -3.910179 -1.483816 6.148698 13 1 0 -3.977829 -2.556645 6.104070 14 6 0 -5.090578 -0.750555 6.141879 15 1 0 -6.013854 -1.246119 6.385645 16 1 0 -5.054403 0.281212 6.436874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074332 0.000000 3 H 1.076008 1.801462 0.000000 4 C 1.389370 2.126801 2.130576 0.000000 5 H 2.121741 3.056603 2.439154 1.075844 0.000000 6 C 2.411549 2.703419 3.378128 1.389233 2.120938 7 H 3.378126 3.754498 4.252012 2.130402 2.437916 8 H 2.703716 2.552355 3.754768 2.126755 3.055971 9 C 2.017356 2.388636 2.455714 2.674941 3.197254 10 H 2.388812 3.103187 2.542957 2.775668 2.919604 11 H 2.454434 2.541629 2.630654 3.478063 4.041753 12 C 2.676783 2.776626 3.480470 2.878742 3.571802 13 H 3.202160 2.924594 4.046088 3.575590 4.423843 14 C 3.145959 3.447286 4.036478 2.675377 3.195353 15 H 4.036656 4.165347 5.000592 3.478789 4.039048 16 H 3.441389 4.017074 4.158315 2.771924 2.913448 6 7 8 9 10 6 C 0.000000 7 H 1.076022 0.000000 8 H 1.074294 1.801108 0.000000 9 C 3.143877 4.035241 3.444237 0.000000 10 H 3.447211 4.166388 4.021269 1.074452 0.000000 11 H 4.033333 4.998269 4.159973 1.076063 1.801444 12 C 2.674824 3.477976 2.775352 1.389669 2.127868 13 H 3.198697 4.041389 2.921347 2.121787 3.056771 14 C 2.018540 2.455190 2.392640 2.412727 2.706750 15 H 2.456016 2.629101 2.547979 3.378704 3.757591 16 H 2.391514 2.548602 3.107868 2.699542 2.550371 11 12 13 14 15 11 H 0.000000 12 C 2.130274 0.000000 13 H 2.437462 1.075886 0.000000 14 C 3.378744 1.389626 2.121697 0.000000 15 H 4.251660 2.130279 2.437654 1.075845 0.000000 16 H 3.750765 2.123115 3.053392 1.073720 1.804414 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 -0.985559 -1.198709 0.255740 2 1 0 -0.831816 -1.271272 1.316535 3 1 0 -1.317229 -2.115855 -0.198826 4 6 0 -1.412072 0.011142 -0.277830 5 1 0 -1.801565 0.015924 -1.280682 6 6 0 -0.966328 1.212762 0.258257 7 1 0 -1.283556 2.136021 -0.194271 8 1 0 -0.812145 1.281005 1.319237 9 6 0 0.965981 -1.213463 -0.255141 10 1 0 0.811297 -1.286306 -1.315901 11 1 0 1.282694 -2.134845 0.201651 12 6 0 1.412645 -0.009869 0.276867 13 1 0 1.807325 -0.011638 1.277744 14 6 0 0.984969 1.199187 -0.258234 15 1 0 1.316434 2.116676 0.195404 16 1 0 0.830745 1.263990 -1.318843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5922668 4.0384962 2.4738104 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8238260421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000039 0.000137 -0.004468 Ang= 0.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619312872 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069655 -0.000291394 -0.000138226 2 1 0.000031461 0.000090256 -0.000172736 3 1 -0.000005035 0.000024601 0.000095764 4 6 -0.000062589 0.000051737 0.000123822 5 1 0.000060191 0.000014431 -0.000159854 6 6 -0.000246708 0.000062835 -0.000272987 7 1 0.000044140 0.000061884 0.000041790 8 1 -0.000008313 -0.000016351 0.000103132 9 6 0.000045091 0.000162483 0.000263717 10 1 -0.000035367 -0.000148155 0.000069910 11 1 -0.000018261 0.000023602 0.000089051 12 6 -0.000095414 -0.000293047 -0.000136629 13 1 0.000047950 0.000011286 -0.000119586 14 6 0.001291612 -0.000468337 -0.000055962 15 1 -0.000115944 0.000309967 0.000166316 16 1 -0.000863159 0.000404200 0.000102480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291612 RMS 0.000273057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000805871 RMS 0.000242710 Search for a saddle point. Step number 28 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21381 0.01046 0.01542 0.02060 0.02565 Eigenvalues --- 0.03557 0.03843 0.04159 0.05063 0.05997 Eigenvalues --- 0.06736 0.09116 0.10109 0.10766 0.12733 Eigenvalues --- 0.12956 0.14017 0.14491 0.14811 0.15941 Eigenvalues --- 0.16902 0.17720 0.23696 0.29076 0.32976 Eigenvalues --- 0.38296 0.39078 0.39316 0.39679 0.40193 Eigenvalues --- 0.40328 0.40391 0.40398 0.40628 0.41830 Eigenvalues --- 0.43881 0.48877 0.54305 0.66888 0.99285 Eigenvalues --- 1.67418 3.60272 Eigenvectors required to have negative eigenvalues: A22 D22 R8 R3 R11 1 0.33298 -0.30082 0.29711 0.25000 0.24816 R5 D15 D3 R13 D11 1 -0.20944 0.20397 -0.20226 -0.19858 0.18956 RFO step: Lambda0=3.278508673D-09 Lambda=-5.86151386D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00174463 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03019 -0.00004 0.00000 -0.00012 -0.00012 2.03007 R2 2.03336 -0.00001 0.00000 -0.00008 -0.00008 2.03328 R3 2.62553 0.00006 0.00000 -0.00083 -0.00083 2.62470 R4 2.03305 0.00001 0.00000 0.00003 0.00003 2.03308 R5 2.62527 -0.00002 0.00000 0.00072 0.00072 2.62599 R6 2.03339 0.00000 0.00000 -0.00003 -0.00003 2.03336 R7 2.03012 -0.00001 0.00000 0.00004 0.00004 2.03016 R8 4.51931 0.00039 0.00000 0.00255 0.00255 4.52185 R9 2.03042 -0.00013 0.00000 -0.00036 -0.00036 2.03006 R10 2.03346 -0.00003 0.00000 -0.00011 -0.00011 2.03335 R11 2.62609 -0.00010 0.00000 -0.00128 -0.00128 2.62481 R12 2.03313 -0.00001 0.00000 -0.00007 -0.00007 2.03306 R13 2.62601 0.00008 0.00000 0.00053 0.00053 2.62654 R14 2.03305 -0.00001 0.00000 0.00012 0.00012 2.03317 R15 2.02904 0.00027 0.00000 0.00033 0.00033 2.02937 A1 1.98632 -0.00001 0.00000 0.00032 0.00032 1.98664 A2 2.07367 -0.00001 0.00000 0.00049 0.00049 2.07416 A3 2.07758 -0.00003 0.00000 0.00061 0.00061 2.07818 A4 2.06348 0.00006 0.00000 -0.00036 -0.00036 2.06312 A5 2.10192 -0.00015 0.00000 0.00003 0.00003 2.10195 A6 2.06238 0.00012 0.00000 0.00024 0.00024 2.06262 A7 2.07747 0.00006 0.00000 -0.00045 -0.00046 2.07702 A8 2.07384 -0.00020 0.00000 0.00063 0.00063 2.07448 A9 1.57595 0.00063 0.00000 0.00123 0.00124 1.57719 A10 1.98575 0.00008 0.00000 0.00048 0.00048 1.98623 A11 1.49655 -0.00035 0.00000 0.00099 0.00099 1.49754 A12 2.14370 -0.00018 0.00000 -0.00356 -0.00356 2.14015 A13 1.98604 0.00002 0.00000 0.00040 0.00040 1.98644 A14 2.07481 -0.00010 0.00000 -0.00138 -0.00138 2.07343 A15 2.07657 -0.00002 0.00000 -0.00022 -0.00022 2.07635 A16 2.06306 0.00002 0.00000 0.00053 0.00053 2.06359 A17 2.10276 0.00004 0.00000 0.00026 0.00026 2.10301 A18 2.06298 0.00001 0.00000 0.00024 0.00024 2.06322 A19 2.07694 -0.00004 0.00000 -0.00039 -0.00039 2.07655 A20 2.06813 0.00029 0.00000 0.00262 0.00262 2.07074 A21 1.99247 -0.00028 0.00000 -0.00236 -0.00236 1.99011 A22 0.99469 0.00059 0.00000 -0.00039 -0.00039 0.99430 D1 -2.87422 0.00024 0.00000 -0.00048 -0.00049 -2.87471 D2 0.62512 0.00010 0.00000 -0.00025 -0.00025 0.62487 D3 -0.32021 0.00015 0.00000 0.00222 0.00222 -0.31799 D4 -3.10405 0.00002 0.00000 0.00245 0.00245 -3.10160 D5 3.10432 0.00018 0.00000 0.00259 0.00258 3.10691 D6 -0.62594 0.00010 0.00000 0.00394 0.00394 -0.62200 D7 1.61560 0.00023 0.00000 0.00074 0.00074 1.61634 D8 0.32026 0.00006 0.00000 0.00294 0.00294 0.32320 D9 2.87318 -0.00002 0.00000 0.00430 0.00430 2.87748 D10 -1.16846 0.00011 0.00000 0.00109 0.00109 -1.16737 D11 -2.03824 0.00012 0.00000 0.00321 0.00321 -2.03503 D12 2.16637 0.00010 0.00000 0.00380 0.00380 2.17017 D13 0.14765 0.00028 0.00000 0.00336 0.00336 0.15101 D14 -2.86752 0.00020 0.00000 0.00503 0.00503 -2.86249 D15 0.62850 -0.00003 0.00000 0.00175 0.00175 0.63025 D16 -0.31386 0.00003 0.00000 0.00296 0.00296 -0.31089 D17 -3.10102 -0.00020 0.00000 -0.00032 -0.00032 -3.10134 D18 3.10177 0.00053 0.00000 -0.00157 -0.00157 3.10021 D19 -0.62544 0.00037 0.00000 -0.00258 -0.00258 -0.62802 D20 0.31459 0.00030 0.00000 -0.00490 -0.00490 0.30969 D21 2.87056 0.00014 0.00000 -0.00591 -0.00591 2.86465 D22 1.87192 0.00081 0.00000 0.00156 0.00156 1.87348 D23 -1.82807 0.00072 0.00000 0.00114 0.00114 -1.82694 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.006793 0.001800 NO RMS Displacement 0.001744 0.001200 NO Predicted change in Energy=-2.929192D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975493 -0.545642 3.821044 2 1 0 -3.004035 -1.577704 3.524253 3 1 0 -2.051781 -0.049387 3.579810 4 6 0 -4.156097 0.185978 3.815542 5 1 0 -4.089912 1.258571 3.866863 6 6 0 -5.358230 -0.414971 4.168771 7 1 0 -6.253772 0.181209 4.187786 8 1 0 -5.525605 -1.440196 3.894821 9 6 0 -2.706864 -0.886803 5.792144 10 1 0 -2.535084 0.136768 6.069324 11 1 0 -1.813814 -1.486584 5.769693 12 6 0 -3.909319 -1.483772 6.148555 13 1 0 -3.976688 -2.556732 6.107665 14 6 0 -5.090049 -0.750511 6.141866 15 1 0 -6.013205 -1.246779 6.384922 16 1 0 -5.057048 0.281152 6.438240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074269 0.000000 3 H 1.075968 1.801563 0.000000 4 C 1.388930 2.126657 2.130520 0.000000 5 H 2.121135 3.056299 2.438674 1.075858 0.000000 6 C 2.411519 2.703624 3.378333 1.389616 2.121443 7 H 3.377859 3.754310 4.252005 2.130453 2.438440 8 H 2.703469 2.552360 3.755135 2.127505 3.057015 9 C 2.018363 2.389349 2.454552 2.675461 3.197210 10 H 2.390482 3.104306 2.542817 2.776624 2.920062 11 H 2.456033 2.543016 2.630162 3.478859 4.041937 12 C 2.677578 2.777647 3.479420 2.879569 3.571998 13 H 3.205544 2.928919 4.047480 3.578893 4.426121 14 C 3.146352 3.447839 4.035688 2.676016 3.195672 15 H 4.036428 4.165097 4.999528 3.478987 4.039362 16 H 3.444732 4.020141 4.160711 2.774765 2.915936 6 7 8 9 10 6 C 0.000000 7 H 1.076006 0.000000 8 H 1.074314 1.801392 0.000000 9 C 3.144472 4.036728 3.442583 0.000000 10 H 3.447705 4.167829 4.019763 1.074260 0.000000 11 H 4.034128 4.999719 4.158688 1.076002 1.801466 12 C 2.676046 3.480407 2.773733 1.388992 2.126252 13 H 3.202359 4.045660 2.922751 2.121478 3.055263 14 C 2.019309 2.457800 2.390520 2.412560 2.705618 15 H 2.456057 2.631430 2.544753 3.378291 3.756478 16 H 2.392862 2.550820 3.106697 2.702762 2.552891 11 12 13 14 15 11 H 0.000000 12 C 2.129480 0.000000 13 H 2.436692 1.075850 0.000000 14 C 3.378465 1.389906 2.122069 0.000000 15 H 4.250987 2.130345 2.437262 1.075906 0.000000 16 H 3.753720 2.125125 3.054512 1.073897 1.803233 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 -0.983745 -1.200711 0.255802 2 1 0 -0.829913 -1.273277 1.316520 3 1 0 -1.310989 -2.118904 -0.199762 4 6 0 -1.412608 0.007757 -0.277873 5 1 0 -1.801442 0.011239 -1.281001 6 6 0 -0.969672 1.210766 0.258418 7 1 0 -1.290982 2.133048 -0.193184 8 1 0 -0.812363 1.279021 1.318959 9 6 0 0.968907 -1.211239 -0.254908 10 1 0 0.815660 -1.283495 -1.315723 11 1 0 1.288333 -2.131744 0.201621 12 6 0 1.413049 -0.007239 0.276523 13 1 0 1.811354 -0.008118 1.275926 14 6 0 0.982423 1.201281 -0.258154 15 1 0 1.311378 2.119178 0.196629 16 1 0 0.828840 1.269360 -1.318830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926613 4.0357082 2.4727010 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7981909515 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000084 -0.000039 -0.001142 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=4724783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619313650 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233935 -0.000361782 0.000004751 2 1 0.000031501 0.000063233 -0.000154845 3 1 -0.000037802 0.000046335 -0.000050456 4 6 -0.000348957 -0.000064066 0.000244864 5 1 -0.000040989 0.000005877 -0.000215878 6 6 0.000092594 0.000062472 -0.000056707 7 1 0.000016639 0.000011604 0.000195280 8 1 -0.000009946 0.000109342 -0.000175075 9 6 0.000279798 0.000217931 0.000546013 10 1 0.000094852 0.000061209 -0.000159828 11 1 0.000048672 0.000041015 0.000019693 12 6 -0.000637990 -0.000301923 0.000074043 13 1 -0.000032847 0.000009367 -0.000336369 14 6 0.000903927 -0.000406281 -0.000096604 15 1 -0.000063330 0.000203953 0.000210445 16 1 -0.000530056 0.000301714 -0.000049326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903927 RMS 0.000253814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000729390 RMS 0.000233449 Search for a saddle point. Step number 29 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21530 0.01271 0.01762 0.02114 0.02497 Eigenvalues --- 0.03768 0.03978 0.04098 0.05155 0.05841 Eigenvalues --- 0.06882 0.09128 0.10083 0.10887 0.12414 Eigenvalues --- 0.13255 0.14135 0.14448 0.14837 0.16086 Eigenvalues --- 0.16925 0.17728 0.23556 0.28939 0.33139 Eigenvalues --- 0.38325 0.39089 0.39331 0.39755 0.40193 Eigenvalues --- 0.40331 0.40388 0.40405 0.40669 0.41775 Eigenvalues --- 0.43860 0.49227 0.54310 0.66847 0.99510 Eigenvalues --- 1.67475 3.60606 Eigenvectors required to have negative eigenvalues: A22 D22 R8 R3 R11 1 0.33500 -0.30641 0.28937 0.24949 0.24756 R5 D3 R13 D15 D4 1 -0.20926 -0.20599 -0.19808 0.19477 -0.18842 RFO step: Lambda0=4.777125694D-08 Lambda=-4.33868546D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096954 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03007 -0.00002 0.00000 -0.00001 -0.00001 2.03006 R2 2.03328 0.00000 0.00000 -0.00001 -0.00001 2.03328 R3 2.62470 0.00033 0.00000 0.00051 0.00051 2.62520 R4 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R5 2.62599 -0.00023 0.00000 -0.00063 -0.00063 2.62537 R6 2.03336 0.00000 0.00000 -0.00006 -0.00006 2.03330 R7 2.03016 -0.00006 0.00000 -0.00010 -0.00010 2.03006 R8 4.52185 0.00024 0.00000 0.00022 0.00022 4.52208 R9 2.03006 0.00003 0.00000 0.00010 0.00010 2.03015 R10 2.03335 0.00002 0.00000 0.00003 0.00003 2.03338 R11 2.62481 0.00040 0.00000 0.00058 0.00058 2.62540 R12 2.03306 0.00001 0.00000 0.00001 0.00001 2.03308 R13 2.62654 -0.00022 0.00000 -0.00055 -0.00055 2.62599 R14 2.03317 0.00001 0.00000 -0.00001 -0.00001 2.03316 R15 2.02937 0.00008 0.00000 0.00013 0.00013 2.02950 A1 1.98664 0.00001 0.00000 0.00042 0.00042 1.98706 A2 2.07416 0.00001 0.00000 -0.00016 -0.00016 2.07400 A3 2.07818 -0.00013 0.00000 -0.00059 -0.00059 2.07759 A4 2.06312 0.00001 0.00000 0.00001 0.00001 2.06313 A5 2.10195 0.00011 0.00000 0.00007 0.00007 2.10202 A6 2.06262 -0.00005 0.00000 0.00021 0.00021 2.06283 A7 2.07702 0.00009 0.00000 0.00092 0.00092 2.07794 A8 2.07448 -0.00029 0.00000 -0.00043 -0.00043 2.07405 A9 1.57719 0.00073 0.00000 -0.00042 -0.00042 1.57677 A10 1.98623 0.00007 0.00000 0.00025 0.00025 1.98648 A11 1.49754 -0.00051 0.00000 -0.00120 -0.00120 1.49634 A12 2.14015 0.00001 0.00000 0.00057 0.00057 2.14071 A13 1.98644 -0.00012 0.00000 -0.00003 -0.00003 1.98641 A14 2.07343 0.00021 0.00000 0.00119 0.00119 2.07462 A15 2.07635 0.00001 0.00000 0.00037 0.00037 2.07672 A16 2.06359 0.00003 0.00000 -0.00006 -0.00006 2.06353 A17 2.10301 0.00007 0.00000 0.00006 0.00006 2.10307 A18 2.06322 -0.00006 0.00000 -0.00041 -0.00041 2.06281 A19 2.07655 -0.00005 0.00000 0.00026 0.00026 2.07681 A20 2.07074 0.00009 0.00000 0.00001 0.00001 2.07075 A21 1.99011 -0.00009 0.00000 0.00034 0.00034 1.99046 A22 0.99430 0.00019 0.00000 0.00004 0.00004 0.99434 D1 -2.87471 0.00024 0.00000 0.00054 0.00054 -2.87416 D2 0.62487 0.00006 0.00000 -0.00041 -0.00041 0.62446 D3 -0.31799 0.00005 0.00000 0.00007 0.00007 -0.31792 D4 -3.10160 -0.00013 0.00000 -0.00088 -0.00088 -3.10248 D5 3.10691 0.00017 0.00000 -0.00112 -0.00112 3.10579 D6 -0.62200 -0.00004 0.00000 0.00031 0.00031 -0.62169 D7 1.61634 0.00035 0.00000 0.00052 0.00052 1.61686 D8 0.32320 -0.00003 0.00000 -0.00203 -0.00204 0.32116 D9 2.87748 -0.00024 0.00000 -0.00060 -0.00060 2.87688 D10 -1.16737 0.00016 0.00000 -0.00039 -0.00039 -1.16776 D11 -2.03503 -0.00001 0.00000 -0.00048 -0.00048 -2.03551 D12 2.17017 -0.00006 0.00000 -0.00149 -0.00149 2.16869 D13 0.15101 0.00020 0.00000 -0.00111 -0.00111 0.14990 D14 -2.86249 -0.00007 0.00000 -0.00405 -0.00405 -2.86654 D15 0.63025 -0.00019 0.00000 -0.00266 -0.00266 0.62759 D16 -0.31089 0.00006 0.00000 -0.00128 -0.00127 -0.31217 D17 -3.10134 -0.00007 0.00000 0.00011 0.00011 -3.10123 D18 3.10021 0.00050 0.00000 0.00035 0.00035 3.10056 D19 -0.62802 0.00038 0.00000 0.00158 0.00158 -0.62644 D20 0.30969 0.00036 0.00000 0.00167 0.00167 0.31136 D21 2.86465 0.00024 0.00000 0.00290 0.00290 2.86755 D22 1.87348 0.00068 0.00000 -0.00077 -0.00077 1.87271 D23 -1.82694 0.00058 0.00000 0.00038 0.00038 -1.82656 Item Value Threshold Converged? Maximum Force 0.000729 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.004673 0.001800 NO RMS Displacement 0.000970 0.001200 YES Predicted change in Energy=-2.145631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975182 -0.546038 3.821434 2 1 0 -3.003881 -1.578069 3.524562 3 1 0 -2.051892 -0.049288 3.579623 4 6 0 -4.156046 0.185673 3.816095 5 1 0 -4.089897 1.258282 3.866956 6 6 0 -5.357950 -0.415244 4.168849 7 1 0 -6.253801 0.180370 4.189275 8 1 0 -5.524765 -1.440412 3.894540 9 6 0 -2.706875 -0.886548 5.792839 10 1 0 -2.534741 0.137460 6.068379 11 1 0 -1.813773 -1.486261 5.769789 12 6 0 -3.909844 -1.483683 6.148440 13 1 0 -3.977839 -2.556519 6.105192 14 6 0 -5.090168 -0.750316 6.142224 15 1 0 -6.013576 -1.246315 6.384850 16 1 0 -5.056767 0.281503 6.438251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074264 0.000000 3 H 1.075963 1.801800 0.000000 4 C 1.389198 2.126796 2.130396 0.000000 5 H 2.121376 3.056395 2.438393 1.075850 0.000000 6 C 2.411512 2.703499 3.378036 1.389284 2.121270 7 H 3.378213 3.754455 4.252112 2.130697 2.438906 8 H 2.702892 2.551606 3.754364 2.126899 3.056560 9 C 2.018507 2.389873 2.455266 2.675307 3.197197 10 H 2.389543 3.103890 2.542032 2.775560 2.919078 11 H 2.455397 2.542800 2.630289 3.478294 4.041538 12 C 2.677261 2.777483 3.479697 2.878749 3.571549 13 H 3.203576 2.926706 4.046477 3.576498 4.424360 14 C 3.146579 3.448177 4.036023 2.675730 3.195598 15 H 4.036500 4.165282 4.999711 3.478435 4.038977 16 H 3.444641 4.020191 4.160583 2.774200 2.915560 6 7 8 9 10 6 C 0.000000 7 H 1.075975 0.000000 8 H 1.074263 1.801471 0.000000 9 C 3.144466 4.036139 3.442500 0.000000 10 H 3.447347 4.167047 4.019391 1.074312 0.000000 11 H 4.033767 4.998953 4.158140 1.076019 1.801505 12 C 2.675323 3.478726 2.773068 1.389301 2.127304 13 H 3.199873 4.042437 2.919873 2.121725 3.056372 14 C 2.019452 2.456466 2.391064 2.412616 2.706253 15 H 2.455848 2.629390 2.545242 3.378488 3.757296 16 H 2.392980 2.549708 3.107166 2.702387 2.553070 11 12 13 14 15 11 H 0.000000 12 C 2.129999 0.000000 13 H 2.437443 1.075858 0.000000 14 C 3.378622 1.389616 2.121560 0.000000 15 H 4.251378 2.130240 2.437020 1.075902 0.000000 16 H 3.753510 2.124925 3.054404 1.073964 1.803487 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 -0.987412 -1.197760 0.255854 2 1 0 -0.834150 -1.270640 1.316628 3 1 0 -1.318347 -2.114523 -0.199913 4 6 0 -1.412095 0.012373 -0.278088 5 1 0 -1.801126 0.017064 -1.281126 6 6 0 -0.965738 1.213653 0.258384 7 1 0 -1.282433 2.137432 -0.193346 8 1 0 -0.808728 1.280838 1.318986 9 6 0 0.965281 -1.214341 -0.255112 10 1 0 0.810397 -1.286685 -1.315736 11 1 0 1.281013 -2.136000 0.201699 12 6 0 1.412552 -0.011397 0.276895 13 1 0 1.808386 -0.013237 1.277285 14 6 0 0.986447 1.198180 -0.258260 15 1 0 1.317799 2.115216 0.196510 16 1 0 0.832979 1.266283 -1.319019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5921290 4.0368063 2.4732192 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8073346844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000010 0.000077 0.001599 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=4724783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619316393 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003731 -0.000203465 0.000041093 2 1 0.000060343 0.000060570 -0.000154559 3 1 0.000001349 -0.000006659 -0.000021540 4 6 -0.000140625 0.000001902 0.000061490 5 1 -0.000020721 0.000009225 -0.000176035 6 6 -0.000034670 0.000027579 -0.000032943 7 1 0.000034440 0.000052367 0.000067843 8 1 -0.000066174 0.000058093 -0.000115754 9 6 0.000139391 0.000127255 0.000216468 10 1 0.000014297 -0.000047333 0.000037881 11 1 0.000011563 0.000025577 0.000083880 12 6 -0.000297983 -0.000218790 0.000097579 13 1 0.000045728 0.000005465 -0.000217359 14 6 0.000873581 -0.000340946 -0.000057438 15 1 -0.000059053 0.000213404 0.000201498 16 1 -0.000557737 0.000235757 -0.000032105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873581 RMS 0.000193237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000749340 RMS 0.000219432 Search for a saddle point. Step number 30 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21479 0.01268 0.02031 0.02370 0.02846 Eigenvalues --- 0.03573 0.03802 0.04145 0.05522 0.05690 Eigenvalues --- 0.06998 0.09147 0.10096 0.10961 0.12136 Eigenvalues --- 0.13414 0.14046 0.14479 0.14867 0.15955 Eigenvalues --- 0.16955 0.17778 0.23192 0.27704 0.33390 Eigenvalues --- 0.38348 0.39095 0.39335 0.39792 0.40190 Eigenvalues --- 0.40330 0.40363 0.40403 0.40651 0.41733 Eigenvalues --- 0.43763 0.49519 0.54312 0.66628 0.99421 Eigenvalues --- 1.67291 3.56784 Eigenvectors required to have negative eigenvalues: A22 D22 R8 R3 R11 1 -0.33727 0.30496 -0.28251 -0.25167 -0.25073 R5 D3 D15 R13 D4 1 0.21003 0.20946 -0.20360 0.19980 0.18948 RFO step: Lambda0=2.315588485D-09 Lambda=-3.29655671D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119538 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R2 2.03328 0.00000 0.00000 0.00002 0.00002 2.03329 R3 2.62520 0.00013 0.00000 -0.00029 -0.00029 2.62491 R4 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R5 2.62537 -0.00009 0.00000 -0.00006 -0.00006 2.62531 R6 2.03330 0.00000 0.00000 -0.00007 -0.00007 2.03323 R7 2.03006 -0.00002 0.00000 -0.00005 -0.00005 2.03001 R8 4.52208 0.00033 0.00000 0.00083 0.00083 4.52291 R9 2.03015 -0.00003 0.00000 -0.00007 -0.00007 2.03008 R10 2.03338 -0.00001 0.00000 -0.00007 -0.00007 2.03331 R11 2.62540 0.00010 0.00000 -0.00035 -0.00035 2.62504 R12 2.03308 0.00000 0.00000 0.00001 0.00001 2.03308 R13 2.62599 -0.00002 0.00000 -0.00005 -0.00005 2.62594 R14 2.03316 0.00000 0.00000 -0.00002 -0.00002 2.03314 R15 2.02950 0.00010 0.00000 -0.00022 -0.00022 2.02927 A1 1.98706 -0.00005 0.00000 -0.00007 -0.00007 1.98699 A2 2.07400 0.00002 0.00000 0.00060 0.00060 2.07460 A3 2.07759 -0.00004 0.00000 -0.00003 -0.00003 2.07757 A4 2.06313 0.00004 0.00000 0.00013 0.00012 2.06325 A5 2.10202 -0.00001 0.00000 0.00049 0.00049 2.10251 A6 2.06283 0.00001 0.00000 0.00029 0.00029 2.06313 A7 2.07794 0.00000 0.00000 0.00019 0.00018 2.07813 A8 2.07405 -0.00019 0.00000 0.00017 0.00017 2.07422 A9 1.57677 0.00064 0.00000 -0.00046 -0.00046 1.57631 A10 1.98648 0.00006 0.00000 0.00068 0.00068 1.98716 A11 1.49634 -0.00037 0.00000 -0.00045 -0.00045 1.49589 A12 2.14071 -0.00006 0.00000 -0.00089 -0.00089 2.13982 A13 1.98641 -0.00002 0.00000 0.00059 0.00059 1.98700 A14 2.07462 -0.00002 0.00000 0.00005 0.00005 2.07467 A15 2.07672 -0.00001 0.00000 0.00050 0.00050 2.07723 A16 2.06353 -0.00003 0.00000 -0.00011 -0.00011 2.06342 A17 2.10307 0.00008 0.00000 -0.00011 -0.00011 2.10296 A18 2.06281 0.00000 0.00000 0.00007 0.00007 2.06288 A19 2.07681 -0.00006 0.00000 0.00043 0.00043 2.07724 A20 2.07075 0.00009 0.00000 -0.00008 -0.00008 2.07067 A21 1.99046 -0.00011 0.00000 -0.00018 -0.00018 1.99028 A22 0.99434 0.00064 0.00000 0.00091 0.00091 0.99524 D1 -2.87416 0.00020 0.00000 0.00197 0.00197 -2.87220 D2 0.62446 0.00008 0.00000 -0.00092 -0.00092 0.62353 D3 -0.31792 0.00006 0.00000 0.00286 0.00286 -0.31506 D4 -3.10248 -0.00007 0.00000 -0.00003 -0.00003 -3.10251 D5 3.10579 0.00017 0.00000 -0.00071 -0.00071 3.10507 D6 -0.62169 -0.00006 0.00000 0.00140 0.00140 -0.62028 D7 1.61686 0.00023 0.00000 0.00006 0.00006 1.61693 D8 0.32116 0.00004 0.00000 -0.00357 -0.00357 0.31759 D9 2.87688 -0.00019 0.00000 -0.00145 -0.00145 2.87543 D10 -1.16776 0.00010 0.00000 -0.00279 -0.00279 -1.17055 D11 -2.03551 -0.00002 0.00000 -0.00012 -0.00012 -2.03563 D12 2.16869 0.00002 0.00000 -0.00036 -0.00036 2.16833 D13 0.14990 0.00022 0.00000 -0.00067 -0.00067 0.14923 D14 -2.86654 0.00012 0.00000 -0.00381 -0.00381 -2.87035 D15 0.62759 -0.00004 0.00000 -0.00333 -0.00333 0.62426 D16 -0.31217 0.00001 0.00000 -0.00152 -0.00152 -0.31369 D17 -3.10123 -0.00015 0.00000 -0.00104 -0.00104 -3.10227 D18 3.10056 0.00050 0.00000 0.00243 0.00243 3.10299 D19 -0.62644 0.00032 0.00000 0.00268 0.00268 -0.62376 D20 0.31136 0.00034 0.00000 0.00295 0.00295 0.31431 D21 2.86755 0.00016 0.00000 0.00319 0.00319 2.87074 D22 1.87271 0.00075 0.00000 -0.00079 -0.00079 1.87191 D23 -1.82656 0.00059 0.00000 -0.00037 -0.00037 -1.82693 Item Value Threshold Converged? Maximum Force 0.000749 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.004256 0.001800 NO RMS Displacement 0.001195 0.001200 YES Predicted change in Energy=-1.647371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975272 -0.546019 3.820827 2 1 0 -3.003472 -1.578132 3.524266 3 1 0 -2.052011 -0.049081 3.579250 4 6 0 -4.156022 0.185589 3.815968 5 1 0 -4.089941 1.258291 3.864732 6 6 0 -5.358200 -0.414965 4.168289 7 1 0 -6.253748 0.181008 4.189648 8 1 0 -5.525078 -1.440275 3.894654 9 6 0 -2.706813 -0.886780 5.794351 10 1 0 -2.535916 0.137663 6.068897 11 1 0 -1.813333 -1.485867 5.771476 12 6 0 -3.909821 -1.484301 6.148438 13 1 0 -3.977930 -2.557040 6.102939 14 6 0 -5.089970 -0.750696 6.142896 15 1 0 -6.013496 -1.245988 6.386467 16 1 0 -5.055973 0.281188 6.438199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074244 0.000000 3 H 1.075973 1.801748 0.000000 4 C 1.389044 2.127010 2.130251 0.000000 5 H 2.121309 3.056408 2.438008 1.075842 0.000000 6 C 2.411690 2.704158 3.378124 1.389254 2.121418 7 H 3.378313 3.755210 4.252073 2.130754 2.438887 8 H 2.703082 2.552389 3.754610 2.126956 3.056595 9 C 2.020640 2.391498 2.457067 2.676598 3.199657 10 H 2.390455 3.104466 2.543105 2.775379 2.920470 11 H 2.457325 2.544582 2.631953 3.479363 4.043392 12 C 2.677971 2.777869 3.480236 2.879160 3.573453 13 H 3.202744 2.925302 4.045742 3.575467 4.424802 14 C 3.147355 3.448964 4.036551 2.676468 3.197831 15 H 4.037731 4.166865 5.000642 3.479524 4.041117 16 H 3.444448 4.020054 4.160103 2.774012 2.917306 6 7 8 9 10 6 C 0.000000 7 H 1.075940 0.000000 8 H 1.074237 1.801816 0.000000 9 C 3.145877 4.036829 3.443519 0.000000 10 H 3.447172 4.166021 4.018994 1.074274 0.000000 11 H 4.035235 4.999794 4.159518 1.075981 1.801787 12 C 2.676242 3.479096 2.773182 1.389113 2.127136 13 H 3.199453 4.041898 2.918451 2.121493 3.056467 14 C 2.020825 2.457159 2.391533 2.412352 2.705153 15 H 2.457708 2.630600 2.546651 3.378429 3.756182 16 H 2.393420 2.549643 3.106946 2.701340 2.551013 11 12 13 14 15 11 H 0.000000 12 C 2.130109 0.000000 13 H 2.437778 1.075862 0.000000 14 C 3.378577 1.389590 2.121581 0.000000 15 H 4.251720 2.130469 2.437780 1.075890 0.000000 16 H 3.752561 2.124753 3.054524 1.073846 1.803273 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 -0.986118 -1.199425 0.255929 2 1 0 -0.832479 -1.272499 1.316615 3 1 0 -1.315327 -2.116676 -0.200131 4 6 0 -1.412295 0.009935 -0.278174 5 1 0 -1.803172 0.013750 -1.280489 6 6 0 -0.968590 1.212200 0.258214 7 1 0 -1.286067 2.135292 -0.194287 8 1 0 -0.811142 1.279800 1.318697 9 6 0 0.968693 -1.212589 -0.255471 10 1 0 0.812837 -1.284088 -1.315971 11 1 0 1.285867 -2.134027 0.200697 12 6 0 1.412662 -0.009084 0.277541 13 1 0 1.806305 -0.010445 1.278801 14 6 0 0.985106 1.199705 -0.258169 15 1 0 1.315416 2.117588 0.195623 16 1 0 0.831013 1.266859 -1.318777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920164 4.0332704 2.4720298 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7722784576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000081 -0.000858 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619318317 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036153 -0.000149317 0.000033222 2 1 0.000025854 0.000043552 -0.000088538 3 1 -0.000005958 -0.000009573 -0.000010770 4 6 -0.000120568 -0.000014145 -0.000114105 5 1 -0.000015665 -0.000000459 -0.000056677 6 6 0.000033073 -0.000046643 0.000271385 7 1 0.000012907 0.000031069 -0.000011957 8 1 -0.000101852 0.000071154 -0.000145677 9 6 0.000053617 0.000130843 0.000082755 10 1 0.000055723 -0.000070937 0.000101499 11 1 0.000012133 0.000029447 0.000032618 12 6 -0.000261767 -0.000170771 0.000033669 13 1 0.000048644 0.000001581 -0.000088986 14 6 0.000825365 -0.000320863 -0.000193572 15 1 -0.000064916 0.000178116 0.000092900 16 1 -0.000532744 0.000296947 0.000062234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825365 RMS 0.000181428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000521042 RMS 0.000150816 Search for a saddle point. Step number 31 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 21 22 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21905 0.01667 0.01786 0.02021 0.03269 Eigenvalues --- 0.03832 0.04006 0.04615 0.05187 0.05679 Eigenvalues --- 0.07101 0.09182 0.10120 0.11106 0.11827 Eigenvalues --- 0.13456 0.13927 0.14537 0.14886 0.15948 Eigenvalues --- 0.16971 0.17700 0.22484 0.26122 0.33408 Eigenvalues --- 0.38370 0.39093 0.39338 0.39811 0.40169 Eigenvalues --- 0.40302 0.40346 0.40402 0.40626 0.41650 Eigenvalues --- 0.43250 0.49450 0.54310 0.66721 0.98958 Eigenvalues --- 1.67241 3.50172 Eigenvectors required to have negative eigenvalues: A22 D22 R8 R3 R11 1 0.32870 -0.31060 0.26967 0.25268 0.25264 D3 D15 R5 R13 D4 1 -0.22882 0.21683 -0.21024 -0.19823 -0.19222 RFO step: Lambda0=1.105977018D-07 Lambda=-2.81892102D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107400 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 -0.00002 0.00000 -0.00007 -0.00007 2.02996 R2 2.03329 -0.00001 0.00000 -0.00001 -0.00001 2.03328 R3 2.62491 0.00011 0.00000 0.00013 0.00013 2.62504 R4 2.03305 0.00000 0.00000 -0.00003 -0.00003 2.03302 R5 2.62531 -0.00007 0.00000 -0.00028 -0.00028 2.62503 R6 2.03323 0.00001 0.00000 -0.00002 -0.00002 2.03321 R7 2.03001 -0.00001 0.00000 -0.00005 -0.00005 2.02996 R8 4.52291 0.00016 0.00000 0.00129 0.00129 4.52420 R9 2.03008 -0.00003 0.00000 -0.00004 -0.00004 2.03004 R10 2.03331 -0.00001 0.00000 -0.00002 -0.00002 2.03329 R11 2.62504 0.00009 0.00000 0.00009 0.00009 2.62514 R12 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03307 R13 2.62594 -0.00004 0.00000 -0.00042 -0.00042 2.62552 R14 2.03314 -0.00001 0.00000 0.00011 0.00011 2.03325 R15 2.02927 0.00018 0.00000 0.00033 0.00033 2.02961 A1 1.98699 -0.00003 0.00000 0.00020 0.00020 1.98718 A2 2.07460 0.00000 0.00000 0.00028 0.00028 2.07488 A3 2.07757 -0.00001 0.00000 -0.00030 -0.00030 2.07727 A4 2.06325 0.00005 0.00000 -0.00013 -0.00013 2.06313 A5 2.10251 -0.00003 0.00000 0.00038 0.00038 2.10289 A6 2.06313 0.00000 0.00000 0.00023 0.00023 2.06335 A7 2.07813 0.00002 0.00000 -0.00002 -0.00002 2.07811 A8 2.07422 -0.00016 0.00000 0.00050 0.00050 2.07471 A9 1.57631 0.00046 0.00000 0.00115 0.00115 1.57746 A10 1.98716 0.00001 0.00000 0.00028 0.00028 1.98744 A11 1.49589 -0.00024 0.00000 -0.00151 -0.00152 1.49438 A12 2.13982 0.00001 0.00000 -0.00115 -0.00115 2.13867 A13 1.98700 -0.00005 0.00000 0.00020 0.00020 1.98720 A14 2.07467 -0.00002 0.00000 0.00031 0.00031 2.07498 A15 2.07723 0.00000 0.00000 0.00013 0.00013 2.07736 A16 2.06342 -0.00001 0.00000 -0.00018 -0.00018 2.06324 A17 2.10296 0.00004 0.00000 0.00041 0.00041 2.10337 A18 2.06288 0.00001 0.00000 -0.00017 -0.00017 2.06271 A19 2.07724 -0.00003 0.00000 -0.00037 -0.00037 2.07687 A20 2.07067 0.00014 0.00000 0.00228 0.00228 2.07295 A21 1.99028 -0.00013 0.00000 -0.00181 -0.00181 1.98847 A22 0.99524 0.00006 0.00000 -0.00003 -0.00003 0.99522 D1 -2.87220 0.00011 0.00000 0.00130 0.00130 -2.87090 D2 0.62353 0.00006 0.00000 -0.00027 -0.00027 0.62327 D3 -0.31506 0.00002 0.00000 0.00169 0.00169 -0.31336 D4 -3.10251 -0.00003 0.00000 0.00013 0.00013 -3.10238 D5 3.10507 0.00014 0.00000 -0.00057 -0.00057 3.10450 D6 -0.62028 -0.00010 0.00000 0.00091 0.00091 -0.61938 D7 1.61693 0.00016 0.00000 0.00052 0.00052 1.61745 D8 0.31759 0.00008 0.00000 -0.00207 -0.00207 0.31553 D9 2.87543 -0.00016 0.00000 -0.00059 -0.00059 2.87484 D10 -1.17055 0.00010 0.00000 -0.00097 -0.00097 -1.17152 D11 -2.03563 0.00006 0.00000 0.00327 0.00327 -2.03236 D12 2.16833 0.00007 0.00000 0.00333 0.00333 2.17166 D13 0.14923 0.00022 0.00000 0.00427 0.00427 0.15350 D14 -2.87035 0.00017 0.00000 -0.00072 -0.00072 -2.87106 D15 0.62426 0.00005 0.00000 -0.00087 -0.00087 0.62339 D16 -0.31369 0.00003 0.00000 0.00054 0.00054 -0.31315 D17 -3.10227 -0.00008 0.00000 0.00038 0.00038 -3.10189 D18 3.10299 0.00033 0.00000 -0.00065 -0.00065 3.10234 D19 -0.62376 0.00025 0.00000 -0.00106 -0.00106 -0.62482 D20 0.31431 0.00021 0.00000 -0.00081 -0.00081 0.31350 D21 2.87074 0.00013 0.00000 -0.00121 -0.00121 2.86953 D22 1.87191 0.00052 0.00000 0.00078 0.00078 1.87269 D23 -1.82693 0.00047 0.00000 0.00077 0.00077 -1.82616 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.005327 0.001800 NO RMS Displacement 0.001074 0.001200 YES Predicted change in Energy=-1.353801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975207 -0.546682 3.820789 2 1 0 -3.003466 -1.578732 3.524146 3 1 0 -2.051925 -0.049651 3.579507 4 6 0 -4.155779 0.185339 3.816150 5 1 0 -4.089178 1.258044 3.863829 6 6 0 -5.358286 -0.414434 4.168086 7 1 0 -6.253316 0.182278 4.190014 8 1 0 -5.525964 -1.439755 3.895091 9 6 0 -2.706494 -0.886406 5.794521 10 1 0 -2.535645 0.138180 6.068471 11 1 0 -1.813010 -1.485450 5.771183 12 6 0 -3.909575 -1.484029 6.148379 13 1 0 -3.977458 -2.556768 6.102692 14 6 0 -5.089820 -0.751000 6.143097 15 1 0 -6.013081 -1.247233 6.386012 16 1 0 -5.058792 0.280895 6.439332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074209 0.000000 3 H 1.075967 1.801828 0.000000 4 C 1.389110 2.127214 2.130123 0.000000 5 H 2.121277 3.056379 2.437479 1.075827 0.000000 6 C 2.411881 2.704705 3.378094 1.389104 2.121412 7 H 3.378418 3.755804 4.251846 2.130597 2.438681 8 H 2.703602 2.553412 3.755120 2.127103 3.056705 9 C 2.020702 2.392093 2.456605 2.676381 3.199695 10 H 2.390465 3.104872 2.542480 2.774889 2.920275 11 H 2.456832 2.544614 2.630977 3.478830 4.042981 12 C 2.677562 2.777877 3.479570 2.878663 3.573568 13 H 3.201880 2.924741 4.044721 3.574804 4.424678 14 C 3.147451 3.449191 4.036420 2.676536 3.198844 15 H 4.037303 4.166287 5.000143 3.479371 4.042180 16 H 3.447169 4.022547 4.162824 2.775904 2.920305 6 7 8 9 10 6 C 0.000000 7 H 1.075930 0.000000 8 H 1.074209 1.801946 0.000000 9 C 3.146434 4.036889 3.444334 0.000000 10 H 3.447339 4.165528 4.019387 1.074251 0.000000 11 H 4.035589 4.999773 4.160269 1.075971 1.801875 12 C 2.676632 3.479209 2.773442 1.389162 2.127353 13 H 3.199841 4.042306 2.918749 2.121421 3.056590 14 C 2.021390 2.457491 2.391262 2.412485 2.705554 15 H 2.457947 2.631277 2.545395 3.378398 3.756696 16 H 2.394105 2.548734 3.106774 2.704011 2.554247 11 12 13 14 15 11 H 0.000000 12 C 2.130226 0.000000 13 H 2.437715 1.075856 0.000000 14 C 3.378642 1.389366 2.121269 0.000000 15 H 4.251512 2.130089 2.436989 1.075949 0.000000 16 H 3.755196 2.126102 3.055314 1.074023 1.802411 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 -0.985284 -1.200006 0.256297 2 1 0 -0.831846 -1.273064 1.316978 3 1 0 -1.313702 -2.117360 -0.200113 4 6 0 -1.412009 0.009060 -0.278205 5 1 0 -1.803692 0.012110 -1.280193 6 6 0 -0.969736 1.211825 0.257854 7 1 0 -1.287397 2.134403 -0.195539 8 1 0 -0.811957 1.280270 1.318206 9 6 0 0.969385 -1.212202 -0.255910 10 1 0 0.813099 -1.283694 -1.316324 11 1 0 1.286571 -2.133583 0.200340 12 6 0 1.412455 -0.008479 0.277486 13 1 0 1.805823 -0.009989 1.278847 14 6 0 0.984766 1.200233 -0.257711 15 1 0 1.314336 2.117838 0.197316 16 1 0 0.831306 1.270487 -1.318390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912587 4.0333547 2.4718327 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7662245816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 0.000038 -0.000275 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320045 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047172 -0.000048266 0.000176478 2 1 0.000019940 0.000017721 -0.000067349 3 1 -0.000001810 -0.000030087 -0.000067236 4 6 -0.000120811 -0.000021627 -0.000295672 5 1 -0.000027115 0.000001801 0.000008480 6 6 0.000065328 -0.000012310 0.000319341 7 1 0.000000249 0.000012796 -0.000037961 8 1 -0.000091359 0.000074356 -0.000179973 9 6 0.000007349 0.000107990 -0.000127978 10 1 0.000051642 -0.000074167 0.000143172 11 1 0.000014407 0.000027095 0.000090612 12 6 -0.000148137 -0.000102505 0.000129661 13 1 0.000041964 0.000000832 -0.000089841 14 6 0.000449074 -0.000240479 -0.000013360 15 1 -0.000040394 0.000111171 0.000052759 16 1 -0.000267499 0.000175680 -0.000041133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449074 RMS 0.000129864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407676 RMS 0.000123600 Search for a saddle point. Step number 32 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 21 22 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22058 0.01419 0.01685 0.02056 0.03327 Eigenvalues --- 0.03793 0.03813 0.04543 0.05068 0.05760 Eigenvalues --- 0.07271 0.09225 0.10208 0.11139 0.11515 Eigenvalues --- 0.13509 0.13876 0.14545 0.14903 0.15987 Eigenvalues --- 0.16973 0.17564 0.21496 0.25622 0.33443 Eigenvalues --- 0.38374 0.39085 0.39339 0.39816 0.40141 Eigenvalues --- 0.40267 0.40346 0.40401 0.40611 0.41603 Eigenvalues --- 0.42969 0.49408 0.54317 0.67057 0.98643 Eigenvalues --- 1.67499 3.46336 Eigenvectors required to have negative eigenvalues: A22 D22 R8 R3 R11 1 -0.33496 0.31379 -0.26969 -0.25089 -0.25058 D3 R5 D15 R13 D4 1 0.22400 0.21007 -0.20689 0.19714 0.19056 RFO step: Lambda0=2.815678246D-12 Lambda=-1.51485114D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123620 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02996 0.00000 0.00000 0.00004 0.00004 2.03000 R2 2.03328 0.00000 0.00000 0.00004 0.00004 2.03332 R3 2.62504 0.00009 0.00000 0.00002 0.00002 2.62506 R4 2.03302 0.00000 0.00000 0.00000 0.00000 2.03302 R5 2.62503 -0.00004 0.00000 0.00006 0.00006 2.62509 R6 2.03321 0.00001 0.00000 0.00004 0.00004 2.03325 R7 2.02996 -0.00001 0.00000 0.00000 0.00000 2.02996 R8 4.52420 0.00015 0.00000 -0.00129 -0.00129 4.52291 R9 2.03004 -0.00003 0.00000 0.00000 0.00000 2.03004 R10 2.03329 -0.00001 0.00000 0.00002 0.00002 2.03331 R11 2.62514 0.00006 0.00000 0.00009 0.00009 2.62523 R12 2.03307 0.00000 0.00000 0.00001 0.00001 2.03308 R13 2.62552 -0.00001 0.00000 -0.00004 -0.00004 2.62548 R14 2.03325 0.00000 0.00000 0.00007 0.00007 2.03332 R15 2.02961 0.00010 0.00000 -0.00001 -0.00001 2.02960 A1 1.98718 -0.00004 0.00000 -0.00042 -0.00042 1.98676 A2 2.07488 -0.00002 0.00000 0.00021 0.00021 2.07509 A3 2.07727 0.00000 0.00000 0.00001 0.00001 2.07728 A4 2.06313 0.00004 0.00000 -0.00005 -0.00005 2.06308 A5 2.10289 -0.00002 0.00000 0.00040 0.00040 2.10329 A6 2.06335 -0.00002 0.00000 -0.00022 -0.00022 2.06313 A7 2.07811 -0.00001 0.00000 -0.00071 -0.00071 2.07739 A8 2.07471 -0.00012 0.00000 0.00042 0.00042 2.07514 A9 1.57746 0.00037 0.00000 0.00128 0.00128 1.57874 A10 1.98744 0.00000 0.00000 -0.00018 -0.00018 1.98726 A11 1.49438 -0.00016 0.00000 -0.00107 -0.00107 1.49330 A12 2.13867 0.00002 0.00000 0.00025 0.00025 2.13892 A13 1.98720 -0.00003 0.00000 -0.00003 -0.00003 1.98717 A14 2.07498 -0.00006 0.00000 0.00018 0.00018 2.07515 A15 2.07736 -0.00002 0.00000 -0.00028 -0.00028 2.07708 A16 2.06324 -0.00001 0.00000 -0.00034 -0.00034 2.06291 A17 2.10337 0.00003 0.00000 0.00027 0.00027 2.10364 A18 2.06271 0.00001 0.00000 -0.00004 -0.00004 2.06267 A19 2.07687 -0.00001 0.00000 -0.00047 -0.00047 2.07640 A20 2.07295 0.00002 0.00000 0.00077 0.00077 2.07372 A21 1.98847 -0.00003 0.00000 -0.00097 -0.00097 1.98750 A22 0.99522 0.00027 0.00000 0.00033 0.00033 0.99555 D1 -2.87090 0.00005 0.00000 0.00074 0.00074 -2.87016 D2 0.62327 0.00006 0.00000 0.00037 0.00037 0.62363 D3 -0.31336 -0.00006 0.00000 0.00024 0.00024 -0.31313 D4 -3.10238 -0.00005 0.00000 -0.00014 -0.00014 -3.10252 D5 3.10450 0.00010 0.00000 -0.00101 -0.00101 3.10349 D6 -0.61938 -0.00016 0.00000 -0.00192 -0.00192 -0.62130 D7 1.61745 0.00008 0.00000 -0.00052 -0.00052 1.61693 D8 0.31553 0.00010 0.00000 -0.00142 -0.00142 0.31411 D9 2.87484 -0.00016 0.00000 -0.00233 -0.00233 2.87251 D10 -1.17152 0.00007 0.00000 -0.00093 -0.00093 -1.17245 D11 -2.03236 -0.00002 0.00000 0.00229 0.00229 -2.03008 D12 2.17166 0.00002 0.00000 0.00307 0.00307 2.17473 D13 0.15350 0.00013 0.00000 0.00395 0.00395 0.15745 D14 -2.87106 0.00018 0.00000 0.00065 0.00065 -2.87041 D15 0.62339 0.00010 0.00000 0.00097 0.00097 0.62436 D16 -0.31315 -0.00004 0.00000 0.00039 0.00039 -0.31276 D17 -3.10189 -0.00012 0.00000 0.00071 0.00071 -3.10118 D18 3.10234 0.00024 0.00000 0.00006 0.00006 3.10240 D19 -0.62482 0.00019 0.00000 -0.00147 -0.00147 -0.62629 D20 0.31350 0.00017 0.00000 0.00044 0.00044 0.31394 D21 2.86953 0.00012 0.00000 -0.00110 -0.00110 2.86843 D22 1.87269 0.00041 0.00000 0.00092 0.00092 1.87361 D23 -1.82616 0.00037 0.00000 -0.00041 -0.00041 -1.82658 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.003804 0.001800 NO RMS Displacement 0.001236 0.001200 NO Predicted change in Energy=-7.576085D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975169 -0.547166 3.820905 2 1 0 -3.003383 -1.579302 3.524478 3 1 0 -2.051800 -0.050472 3.579177 4 6 0 -4.155604 0.185098 3.815991 5 1 0 -4.088721 1.257826 3.862779 6 6 0 -5.358498 -0.413791 4.168237 7 1 0 -6.252631 0.184291 4.190503 8 1 0 -5.527903 -1.438613 3.894439 9 6 0 -2.706271 -0.885877 5.794631 10 1 0 -2.535458 0.138715 6.068584 11 1 0 -1.812746 -1.484881 5.771354 12 6 0 -3.909168 -1.483870 6.148681 13 1 0 -3.976253 -2.556679 6.103355 14 6 0 -5.089952 -0.751759 6.142736 15 1 0 -6.012643 -1.248967 6.385991 16 1 0 -5.060799 0.280043 6.439458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074230 0.000000 3 H 1.075986 1.801616 0.000000 4 C 1.389123 2.127369 2.130156 0.000000 5 H 2.121261 3.056420 2.437441 1.075829 0.000000 6 C 2.412195 2.705440 3.378349 1.389136 2.121306 7 H 3.378371 3.756523 4.251566 2.130207 2.437701 8 H 2.704910 2.555360 3.756277 2.127392 3.056637 9 C 2.020551 2.392219 2.456516 2.676298 3.199794 10 H 2.390782 3.105320 2.543002 2.775103 2.920720 11 H 2.456581 2.544599 2.630649 3.478686 4.042915 12 C 2.677371 2.777769 3.479483 2.878824 3.574141 13 H 3.201545 2.924440 4.044263 3.575128 4.425299 14 C 3.147231 3.448749 4.036583 2.676649 3.199859 15 H 4.037133 4.165696 5.000287 3.479948 4.043771 16 H 3.448325 4.023336 4.164675 2.776863 2.922373 6 7 8 9 10 6 C 0.000000 7 H 1.075952 0.000000 8 H 1.074208 1.801861 0.000000 9 C 3.146797 4.036726 3.446427 0.000000 10 H 3.447628 4.164930 4.021144 1.074251 0.000000 11 H 4.036034 4.999780 4.162613 1.075981 1.801866 12 C 2.677272 3.479805 2.775601 1.389212 2.127506 13 H 3.201133 4.043985 2.921815 2.121260 3.056509 14 C 2.021135 2.457484 2.391320 2.412695 2.706267 15 H 2.458426 2.632867 2.545343 3.378407 3.757290 16 H 2.393423 2.547043 3.106298 2.705359 2.556339 11 12 13 14 15 11 H 0.000000 12 C 2.130109 0.000000 13 H 2.437157 1.075859 0.000000 14 C 3.378679 1.389342 2.121229 0.000000 15 H 4.251184 2.129812 2.436571 1.075987 0.000000 16 H 3.756483 2.126545 3.055519 1.074016 1.801871 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 -0.982119 -1.202351 0.256753 2 1 0 -0.828238 -1.275027 1.317417 3 1 0 -1.308607 -2.120672 -0.199142 4 6 0 -1.412090 0.005511 -0.277901 5 1 0 -1.804595 0.007188 -1.279572 6 6 0 -0.972807 1.209826 0.257220 7 1 0 -1.292855 2.130865 -0.197673 8 1 0 -0.816275 1.280306 1.317623 9 6 0 0.972155 -1.210007 -0.256453 10 1 0 0.816005 -1.281871 -1.316862 11 1 0 1.291605 -2.130640 0.199752 12 6 0 1.412702 -0.005385 0.277132 13 1 0 1.806543 -0.006662 1.278312 14 6 0 0.981824 1.202668 -0.256932 15 1 0 1.309977 2.120504 0.198744 16 1 0 0.828446 1.274438 -1.317514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907356 4.0332990 2.4714063 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7576253436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 -0.000030 -0.001196 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=4724783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321002 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062973 -0.000052993 0.000129036 2 1 -0.000014205 0.000016396 -0.000027624 3 1 -0.000019022 -0.000005365 -0.000057543 4 6 -0.000090317 -0.000012826 -0.000301539 5 1 -0.000004966 0.000000212 0.000052777 6 6 0.000043058 -0.000023095 0.000292812 7 1 -0.000019114 -0.000019479 -0.000032689 8 1 -0.000041464 0.000052580 -0.000141243 9 6 -0.000017088 0.000069035 -0.000105221 10 1 0.000034088 -0.000064139 0.000105250 11 1 0.000022540 0.000039038 0.000105191 12 6 -0.000065264 -0.000094607 0.000034124 13 1 0.000017730 0.000002296 -0.000093921 14 6 0.000288417 -0.000188096 0.000103410 15 1 -0.000046335 0.000091010 -0.000015989 16 1 -0.000151032 0.000190035 -0.000046833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301539 RMS 0.000103576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347525 RMS 0.000098622 Search for a saddle point. Step number 33 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 21 22 23 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22063 0.00886 0.01739 0.02170 0.03296 Eigenvalues --- 0.03705 0.03830 0.04705 0.05426 0.05730 Eigenvalues --- 0.07384 0.09259 0.10167 0.11155 0.11406 Eigenvalues --- 0.13525 0.13850 0.14514 0.14920 0.15994 Eigenvalues --- 0.16958 0.17375 0.20669 0.25514 0.33481 Eigenvalues --- 0.38376 0.39077 0.39337 0.39802 0.40103 Eigenvalues --- 0.40249 0.40347 0.40401 0.40604 0.41556 Eigenvalues --- 0.42825 0.49379 0.54313 0.67136 0.98394 Eigenvalues --- 1.67648 3.44632 Eigenvectors required to have negative eigenvalues: A22 D22 R8 R3 R11 1 0.33519 -0.31791 0.27137 0.25079 0.24951 D3 R5 D15 R13 D4 1 -0.22888 -0.20925 0.20096 -0.19633 -0.18933 RFO step: Lambda0=1.351670319D-08 Lambda=-9.97461643D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00110640 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03000 -0.00001 0.00000 -0.00005 -0.00005 2.02995 R2 2.03332 -0.00001 0.00000 -0.00003 -0.00003 2.03329 R3 2.62506 0.00005 0.00000 -0.00009 -0.00009 2.62497 R4 2.03302 0.00000 0.00000 0.00001 0.00001 2.03303 R5 2.62509 -0.00003 0.00000 0.00010 0.00010 2.62519 R6 2.03325 0.00000 0.00000 0.00003 0.00003 2.03329 R7 2.02996 -0.00001 0.00000 0.00000 0.00000 2.02996 R8 4.52291 0.00010 0.00000 -0.00060 -0.00060 4.52231 R9 2.03004 -0.00003 0.00000 -0.00001 -0.00001 2.03003 R10 2.03331 -0.00001 0.00000 -0.00003 -0.00003 2.03328 R11 2.62523 0.00003 0.00000 -0.00008 -0.00008 2.62515 R12 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R13 2.62548 0.00002 0.00000 -0.00001 -0.00001 2.62547 R14 2.03332 -0.00001 0.00000 0.00003 0.00003 2.03335 R15 2.02960 0.00010 0.00000 0.00018 0.00018 2.02977 A1 1.98676 0.00001 0.00000 0.00012 0.00012 1.98688 A2 2.07509 -0.00003 0.00000 -0.00024 -0.00024 2.07486 A3 2.07728 -0.00002 0.00000 -0.00008 -0.00008 2.07720 A4 2.06308 0.00003 0.00000 -0.00005 -0.00005 2.06303 A5 2.10329 -0.00004 0.00000 0.00007 0.00007 2.10336 A6 2.06313 0.00000 0.00000 -0.00003 -0.00003 2.06311 A7 2.07739 0.00001 0.00000 -0.00053 -0.00053 2.07686 A8 2.07514 -0.00012 0.00000 0.00026 0.00026 2.07539 A9 1.57874 0.00030 0.00000 0.00117 0.00117 1.57990 A10 1.98726 -0.00001 0.00000 -0.00022 -0.00022 1.98704 A11 1.49330 -0.00012 0.00000 -0.00116 -0.00116 1.49215 A12 2.13892 0.00002 0.00000 0.00056 0.00056 2.13948 A13 1.98717 -0.00004 0.00000 0.00007 0.00007 1.98723 A14 2.07515 -0.00006 0.00000 -0.00014 -0.00014 2.07501 A15 2.07708 0.00000 0.00000 0.00018 0.00018 2.07726 A16 2.06291 0.00001 0.00000 -0.00012 -0.00012 2.06279 A17 2.10364 0.00001 0.00000 0.00007 0.00007 2.10371 A18 2.06267 0.00001 0.00000 -0.00016 -0.00016 2.06251 A19 2.07640 0.00000 0.00000 -0.00006 -0.00006 2.07634 A20 2.07372 0.00002 0.00000 0.00134 0.00134 2.07505 A21 1.98750 0.00000 0.00000 -0.00064 -0.00064 1.98686 A22 0.99555 0.00001 0.00000 -0.00011 -0.00011 0.99544 D1 -2.87016 0.00002 0.00000 0.00017 0.00017 -2.86999 D2 0.62363 0.00004 0.00000 0.00020 0.00020 0.62384 D3 -0.31313 -0.00006 0.00000 -0.00016 -0.00016 -0.31328 D4 -3.10252 -0.00005 0.00000 -0.00012 -0.00012 -3.10264 D5 3.10349 0.00008 0.00000 -0.00095 -0.00095 3.10255 D6 -0.62130 -0.00012 0.00000 -0.00192 -0.00192 -0.62322 D7 1.61693 0.00006 0.00000 -0.00029 -0.00029 1.61664 D8 0.31411 0.00009 0.00000 -0.00091 -0.00091 0.31321 D9 2.87251 -0.00011 0.00000 -0.00188 -0.00188 2.87063 D10 -1.17245 0.00007 0.00000 -0.00025 -0.00025 -1.17270 D11 -2.03008 -0.00003 0.00000 0.00200 0.00200 -2.02808 D12 2.17473 -0.00002 0.00000 0.00259 0.00259 2.17732 D13 0.15745 0.00007 0.00000 0.00351 0.00351 0.16096 D14 -2.87041 0.00014 0.00000 -0.00144 -0.00144 -2.87186 D15 0.62436 0.00007 0.00000 -0.00073 -0.00073 0.62362 D16 -0.31276 -0.00006 0.00000 -0.00123 -0.00123 -0.31399 D17 -3.10118 -0.00013 0.00000 -0.00052 -0.00052 -3.10169 D18 3.10240 0.00017 0.00000 -0.00142 -0.00142 3.10099 D19 -0.62629 0.00022 0.00000 -0.00046 -0.00046 -0.62675 D20 0.31394 0.00010 0.00000 -0.00071 -0.00071 0.31323 D21 2.86843 0.00015 0.00000 0.00024 0.00024 2.86867 D22 1.87361 0.00030 0.00000 0.00042 0.00042 1.87403 D23 -1.82658 0.00035 0.00000 0.00147 0.00147 -1.82511 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.003050 0.001800 NO RMS Displacement 0.001106 0.001200 YES Predicted change in Energy=-4.920482D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975166 -0.547829 3.821295 2 1 0 -3.003906 -1.580055 3.525333 3 1 0 -2.051766 -0.051494 3.579011 4 6 0 -4.155365 0.184718 3.816052 5 1 0 -4.088138 1.257456 3.862168 6 6 0 -5.358463 -0.413563 4.168841 7 1 0 -6.251955 0.185492 4.191505 8 1 0 -5.529213 -1.437960 3.894297 9 6 0 -2.706027 -0.885329 5.794641 10 1 0 -2.535898 0.139423 6.068388 11 1 0 -1.812169 -1.483820 5.771580 12 6 0 -3.908727 -1.483734 6.148493 13 1 0 -3.975611 -2.556513 6.102141 14 6 0 -5.089748 -0.752011 6.142815 15 1 0 -6.012430 -1.249964 6.384649 16 1 0 -5.062412 0.279779 6.440091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074202 0.000000 3 H 1.075972 1.801652 0.000000 4 C 1.389073 2.127157 2.130049 0.000000 5 H 2.121187 3.056221 2.437281 1.075832 0.000000 6 C 2.412245 2.705318 3.378348 1.389189 2.121339 7 H 3.378190 3.756430 4.251223 2.129943 2.437145 8 H 2.705701 2.556071 3.756904 2.127596 3.056632 9 C 2.020008 2.391889 2.456085 2.675891 3.199408 10 H 2.390544 3.105281 2.543193 2.774480 2.920078 11 H 2.456064 2.544627 2.629890 3.478315 4.042337 12 C 2.676435 2.776499 3.478771 2.878340 3.574016 13 H 3.199681 2.921921 4.042583 3.573913 4.424534 14 C 3.146840 3.447841 4.036477 2.676632 3.200396 15 H 4.035933 4.163636 4.999479 3.479180 4.043880 16 H 3.449583 4.023959 4.166474 2.778012 2.924166 6 7 8 9 10 6 C 0.000000 7 H 1.075969 0.000000 8 H 1.074207 1.801745 0.000000 9 C 3.146618 4.036125 3.447765 0.000000 10 H 3.446875 4.163399 4.021784 1.074244 0.000000 11 H 4.036140 4.999494 4.164458 1.075967 1.801887 12 C 2.676943 3.479488 2.776592 1.389168 2.127373 13 H 3.200338 4.043620 2.922227 2.121145 3.056466 14 C 2.020725 2.457082 2.391545 2.412700 2.705983 15 H 2.457040 2.632070 2.543756 3.378368 3.757219 16 H 2.393104 2.545592 3.106380 2.706776 2.557564 11 12 13 14 15 11 H 0.000000 12 C 2.130169 0.000000 13 H 2.437298 1.075861 0.000000 14 C 3.378740 1.389338 2.121127 0.000000 15 H 4.251204 2.129785 2.436291 1.076003 0.000000 16 H 3.757828 2.127439 3.056125 1.074110 1.801589 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 -0.979810 -1.203726 0.257083 2 1 0 -0.825517 -1.275623 1.317712 3 1 0 -1.305211 -2.122655 -0.198329 4 6 0 -1.411958 0.003236 -0.277720 5 1 0 -1.804948 0.003918 -1.279205 6 6 0 -0.974339 1.208513 0.256737 7 1 0 -1.295718 2.128558 -0.199268 8 1 0 -0.819005 1.280439 1.317217 9 6 0 0.973703 -1.208614 -0.256916 10 1 0 0.817437 -1.280020 -1.317332 11 1 0 1.294530 -2.129045 0.198695 12 6 0 1.412378 -0.003587 0.277184 13 1 0 1.805208 -0.004643 1.278762 14 6 0 0.980090 1.204078 -0.256605 15 1 0 1.305826 2.122143 0.200381 16 1 0 0.827014 1.277526 -1.317211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905217 4.0348217 2.4719139 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7718801903 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000012 -0.000739 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321397 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083877 -0.000053444 0.000065210 2 1 0.000017736 -0.000010407 -0.000034086 3 1 -0.000002778 -0.000011182 -0.000068706 4 6 -0.000146670 0.000033116 -0.000300964 5 1 -0.000006928 -0.000001248 0.000080168 6 6 0.000040186 0.000092075 0.000194880 7 1 -0.000037588 -0.000037506 -0.000043187 8 1 0.000002123 0.000023889 -0.000084245 9 6 -0.000021297 0.000101536 -0.000109476 10 1 0.000055495 -0.000064265 0.000126154 11 1 0.000021411 0.000026882 0.000100635 12 6 -0.000098805 -0.000065420 0.000109404 13 1 0.000013915 0.000002824 -0.000054427 14 6 0.000103726 -0.000202324 0.000014758 15 1 -0.000015474 0.000060387 0.000054334 16 1 -0.000008926 0.000105086 -0.000050450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300964 RMS 0.000086536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452658 RMS 0.000137454 Search for a saddle point. Step number 34 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21904 0.00782 0.01670 0.02164 0.03257 Eigenvalues --- 0.03735 0.03963 0.04696 0.05458 0.05679 Eigenvalues --- 0.07778 0.09286 0.10079 0.11088 0.11398 Eigenvalues --- 0.13544 0.13823 0.14521 0.14958 0.15985 Eigenvalues --- 0.16895 0.17200 0.19921 0.25478 0.33445 Eigenvalues --- 0.38369 0.39061 0.39331 0.39768 0.40028 Eigenvalues --- 0.40234 0.40342 0.40400 0.40602 0.41316 Eigenvalues --- 0.42695 0.49357 0.54291 0.66859 0.98139 Eigenvalues --- 1.67555 3.42199 Eigenvectors required to have negative eigenvalues: A22 D22 R8 R3 R11 1 0.33089 -0.32072 0.27161 0.25050 0.24866 D3 R5 D15 R13 D4 1 -0.23301 -0.20901 0.20080 -0.19510 -0.18920 RFO step: Lambda0=5.054503482D-09 Lambda=-9.20588588D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117823 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02995 0.00002 0.00000 0.00012 0.00012 2.03006 R2 2.03329 0.00001 0.00000 0.00007 0.00007 2.03336 R3 2.62497 0.00012 0.00000 0.00032 0.00032 2.62529 R4 2.03303 0.00000 0.00000 0.00002 0.00002 2.03304 R5 2.62519 0.00000 0.00000 0.00006 0.00006 2.62525 R6 2.03329 0.00001 0.00000 0.00006 0.00006 2.03335 R7 2.02996 0.00000 0.00000 0.00003 0.00003 2.02999 R8 4.52231 0.00018 0.00000 -0.00139 -0.00139 4.52092 R9 2.03003 -0.00002 0.00000 0.00000 0.00000 2.03003 R10 2.03328 0.00000 0.00000 0.00006 0.00006 2.03334 R11 2.62515 0.00005 0.00000 0.00027 0.00027 2.62542 R12 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R13 2.62547 -0.00003 0.00000 -0.00018 -0.00018 2.62529 R14 2.03335 0.00000 0.00000 0.00004 0.00004 2.03340 R15 2.02977 0.00007 0.00000 0.00004 0.00004 2.02981 A1 1.98688 -0.00002 0.00000 -0.00054 -0.00054 1.98635 A2 2.07486 0.00001 0.00000 0.00041 0.00041 2.07527 A3 2.07720 -0.00002 0.00000 -0.00007 -0.00007 2.07713 A4 2.06303 0.00000 0.00000 -0.00017 -0.00017 2.06286 A5 2.10336 0.00005 0.00000 0.00051 0.00051 2.10386 A6 2.06311 -0.00005 0.00000 -0.00040 -0.00040 2.06271 A7 2.07686 -0.00002 0.00000 -0.00050 -0.00050 2.07637 A8 2.07539 -0.00011 0.00000 0.00028 0.00028 2.07568 A9 1.57990 0.00045 0.00000 0.00088 0.00088 1.58078 A10 1.98704 0.00001 0.00000 -0.00036 -0.00036 1.98668 A11 1.49215 -0.00018 0.00000 -0.00052 -0.00052 1.49163 A12 2.13948 -0.00007 0.00000 0.00041 0.00041 2.13989 A13 1.98723 -0.00004 0.00000 -0.00045 -0.00045 1.98679 A14 2.07501 -0.00004 0.00000 0.00016 0.00016 2.07517 A15 2.07726 -0.00003 0.00000 -0.00042 -0.00042 2.07685 A16 2.06279 0.00001 0.00000 -0.00024 -0.00024 2.06255 A17 2.10371 0.00003 0.00000 0.00001 0.00001 2.10372 A18 2.06251 -0.00002 0.00000 0.00018 0.00018 2.06269 A19 2.07634 -0.00003 0.00000 -0.00006 -0.00006 2.07628 A20 2.07505 -0.00011 0.00000 -0.00013 -0.00013 2.07492 A21 1.98686 0.00007 0.00000 -0.00067 -0.00067 1.98619 A22 0.99544 0.00042 0.00000 0.00070 0.00070 0.99614 D1 -2.86999 0.00003 0.00000 0.00000 0.00000 -2.86999 D2 0.62384 0.00002 0.00000 0.00027 0.00027 0.62411 D3 -0.31328 -0.00005 0.00000 -0.00054 -0.00054 -0.31382 D4 -3.10264 -0.00006 0.00000 -0.00027 -0.00027 -3.10291 D5 3.10255 0.00014 0.00000 -0.00092 -0.00092 3.10163 D6 -0.62322 -0.00009 0.00000 -0.00209 -0.00209 -0.62531 D7 1.61664 0.00010 0.00000 -0.00084 -0.00084 1.61580 D8 0.31321 0.00013 0.00000 -0.00071 -0.00071 0.31250 D9 2.87063 -0.00010 0.00000 -0.00188 -0.00188 2.86875 D10 -1.17270 0.00008 0.00000 -0.00062 -0.00062 -1.17333 D11 -2.02808 -0.00017 0.00000 0.00126 0.00126 -2.02682 D12 2.17732 -0.00011 0.00000 0.00181 0.00181 2.17914 D13 0.16096 0.00001 0.00000 0.00250 0.00250 0.16346 D14 -2.87186 0.00017 0.00000 0.00152 0.00152 -2.87033 D15 0.62362 0.00008 0.00000 0.00162 0.00162 0.62524 D16 -0.31399 -0.00004 0.00000 0.00008 0.00008 -0.31391 D17 -3.10169 -0.00013 0.00000 0.00017 0.00017 -3.10152 D18 3.10099 0.00026 0.00000 0.00102 0.00102 3.10201 D19 -0.62675 0.00016 0.00000 -0.00077 -0.00077 -0.62753 D20 0.31323 0.00016 0.00000 0.00119 0.00119 0.31442 D21 2.86867 0.00006 0.00000 -0.00060 -0.00060 2.86807 D22 1.87403 0.00045 0.00000 0.00060 0.00060 1.87463 D23 -1.82511 0.00033 0.00000 -0.00092 -0.00092 -1.82602 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.003737 0.001800 NO RMS Displacement 0.001178 0.001200 YES Predicted change in Energy=-4.579849D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975065 -0.548144 3.821006 2 1 0 -3.003436 -1.580547 3.525405 3 1 0 -2.051715 -0.051964 3.578055 4 6 0 -4.155367 0.184560 3.815553 5 1 0 -4.087899 1.257306 3.861348 6 6 0 -5.358812 -0.412869 4.168735 7 1 0 -6.251574 0.187322 4.191740 8 1 0 -5.531190 -1.436755 3.893237 9 6 0 -2.705956 -0.884870 5.794891 10 1 0 -2.535784 0.139721 6.069212 11 1 0 -1.811946 -1.483211 5.772409 12 6 0 -3.908473 -1.483870 6.148923 13 1 0 -3.974441 -2.556727 6.103132 14 6 0 -5.089892 -0.752979 6.142483 15 1 0 -6.012159 -1.251226 6.385396 16 1 0 -5.063287 0.278849 6.439774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074263 0.000000 3 H 1.076009 1.801420 0.000000 4 C 1.389244 2.127612 2.130188 0.000000 5 H 2.121245 3.056523 2.437312 1.075841 0.000000 6 C 2.412771 2.706500 3.378764 1.389223 2.121130 7 H 3.378441 3.757628 4.251198 2.129697 2.436292 8 H 2.707143 2.558421 3.758156 2.127813 3.056481 9 C 2.020402 2.392285 2.456853 2.676238 3.199575 10 H 2.391768 3.106280 2.544981 2.775615 2.921082 11 H 2.456658 2.545221 2.630808 3.478846 4.042593 12 C 2.676944 2.776920 3.479550 2.879102 3.574807 13 H 3.200196 2.922405 4.043109 3.574970 4.425531 14 C 3.147015 3.447791 4.037106 2.677110 3.201377 15 H 4.036627 4.164182 5.000451 3.480410 4.045532 16 H 3.450005 4.024162 4.167546 2.778443 2.925242 6 7 8 9 10 6 C 0.000000 7 H 1.076003 0.000000 8 H 1.074224 1.801578 0.000000 9 C 3.147192 4.036223 3.450046 0.000000 10 H 3.447703 4.163444 4.024004 1.074243 0.000000 11 H 4.037037 4.999950 4.167281 1.075998 1.801650 12 C 2.677997 3.480455 2.779128 1.389312 2.127599 13 H 3.202266 4.045808 2.925995 2.121125 3.056422 14 C 2.020810 2.457452 2.391945 2.412751 2.706612 15 H 2.458310 2.634172 2.544918 3.378446 3.757644 16 H 2.392368 2.544417 3.105975 2.706867 2.558309 11 12 13 14 15 11 H 0.000000 12 C 2.130068 0.000000 13 H 2.436842 1.075858 0.000000 14 C 3.378627 1.389242 2.121152 0.000000 15 H 4.251043 2.129680 2.436453 1.076027 0.000000 16 H 3.757852 2.127291 3.056044 1.074132 1.801234 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 -0.977351 -1.205922 0.257527 2 1 0 -0.822440 -1.277732 1.318134 3 1 0 -1.301370 -2.125627 -0.197391 4 6 0 -1.412320 0.000164 -0.277409 5 1 0 -1.805602 -0.000347 -1.278789 6 6 0 -0.977261 1.206849 0.256047 7 1 0 -1.300669 2.125570 -0.201273 8 1 0 -0.823305 1.280688 1.316614 9 6 0 0.976322 -1.206585 -0.257435 10 1 0 0.820771 -1.278374 -1.317930 11 1 0 1.299577 -2.126361 0.197857 12 6 0 1.412898 -0.000782 0.277007 13 1 0 1.806392 -0.001759 1.278322 14 6 0 0.977662 1.206164 -0.255762 15 1 0 1.302616 2.124680 0.200932 16 1 0 0.824326 1.279932 -1.316330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899374 4.0331390 2.4708752 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7438580292 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000015 -0.000012 -0.001053 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=4724783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321445 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009662 -0.000036073 0.000084182 2 1 -0.000045207 0.000024566 0.000004365 3 1 -0.000026219 0.000012273 -0.000021226 4 6 -0.000032396 -0.000024051 -0.000202440 5 1 0.000025780 -0.000002849 0.000087781 6 6 0.000015555 0.000000726 0.000124101 7 1 -0.000029506 -0.000051114 -0.000019779 8 1 0.000055780 0.000004141 -0.000027571 9 6 -0.000025369 0.000004606 -0.000052206 10 1 -0.000000716 -0.000025806 0.000034072 11 1 0.000015371 0.000027853 0.000067389 12 6 0.000049464 -0.000054806 -0.000086206 13 1 -0.000007656 0.000001734 -0.000062729 14 6 -0.000002490 -0.000022828 0.000176350 15 1 -0.000025230 0.000035951 -0.000056504 16 1 0.000023177 0.000105677 -0.000049580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202440 RMS 0.000058700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313686 RMS 0.000061499 Search for a saddle point. Step number 35 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21566 -0.00089 0.01688 0.02336 0.03196 Eigenvalues --- 0.03657 0.03967 0.04778 0.05473 0.06474 Eigenvalues --- 0.08059 0.09281 0.09891 0.11147 0.11621 Eigenvalues --- 0.13560 0.13849 0.14541 0.14998 0.15807 Eigenvalues --- 0.16654 0.17120 0.19392 0.25464 0.33671 Eigenvalues --- 0.38414 0.39023 0.39318 0.39697 0.39974 Eigenvalues --- 0.40230 0.40341 0.40401 0.40602 0.41199 Eigenvalues --- 0.42584 0.49308 0.54355 0.66845 0.98170 Eigenvalues --- 1.67385 3.38116 Eigenvectors required to have negative eigenvalues: A22 D22 R8 R3 R11 1 0.33543 -0.32057 0.27094 0.25359 0.24797 D3 R5 R13 D15 D16 1 -0.23171 -0.20823 -0.19579 0.19060 -0.18990 RFO step: Lambda0=2.630162296D-09 Lambda=-8.87173750D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.956 Iteration 1 RMS(Cart)= 0.09178347 RMS(Int)= 0.01906699 Iteration 2 RMS(Cart)= 0.04699606 RMS(Int)= 0.00241144 Iteration 3 RMS(Cart)= 0.00120040 RMS(Int)= 0.00228783 Iteration 4 RMS(Cart)= 0.00000807 RMS(Int)= 0.00228783 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00228783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 -0.00002 0.00000 0.00458 0.00458 2.03464 R2 2.03336 -0.00001 0.00000 0.00163 0.00163 2.03499 R3 2.62529 -0.00005 0.00000 0.00678 0.00678 2.63207 R4 2.03304 0.00000 0.00000 -0.00123 -0.00123 2.03182 R5 2.62525 -0.00006 0.00000 -0.00766 -0.00766 2.61759 R6 2.03335 0.00000 0.00000 -0.00274 -0.00274 2.03061 R7 2.02999 -0.00001 0.00000 -0.00053 -0.00053 2.02946 R8 4.52092 0.00000 0.00000 0.14839 0.14839 4.66931 R9 2.03003 -0.00002 0.00000 0.00074 0.00074 2.03077 R10 2.03334 0.00000 0.00000 0.00079 0.00079 2.03413 R11 2.62542 -0.00002 0.00000 0.01028 0.01028 2.63570 R12 2.03308 0.00000 0.00000 -0.00030 -0.00030 2.03278 R13 2.62529 0.00005 0.00000 -0.00540 -0.00540 2.61989 R14 2.03340 -0.00001 0.00000 -0.00230 -0.00230 2.03109 R15 2.02981 0.00003 0.00000 -0.00550 -0.00550 2.02432 A1 1.98635 0.00004 0.00000 -0.01133 -0.01210 1.97425 A2 2.07527 -0.00006 0.00000 0.02396 0.02328 2.09855 A3 2.07713 -0.00002 0.00000 0.01922 0.01854 2.09567 A4 2.06286 0.00004 0.00000 0.01062 0.01053 2.07340 A5 2.10386 -0.00011 0.00000 -0.00531 -0.00540 2.09846 A6 2.06271 0.00006 0.00000 0.00266 0.00255 2.06526 A7 2.07637 0.00006 0.00000 0.04011 0.04266 2.11903 A8 2.07568 -0.00007 0.00000 -0.02532 -0.03192 2.04376 A9 1.58078 0.00001 0.00000 -0.14195 -0.14738 1.43340 A10 1.98668 0.00000 0.00000 0.02178 0.02222 2.00891 A11 1.49163 0.00001 0.00000 0.15039 0.15211 1.64374 A12 2.13989 0.00003 0.00000 -0.04343 -0.05184 2.08804 A13 1.98679 -0.00002 0.00000 0.00890 0.00879 1.99558 A14 2.07517 -0.00004 0.00000 0.01498 0.01489 2.09006 A15 2.07685 0.00001 0.00000 -0.00991 -0.01000 2.06685 A16 2.06255 0.00002 0.00000 0.00312 0.00241 2.06496 A17 2.10372 -0.00001 0.00000 -0.00580 -0.00645 2.09727 A18 2.06269 0.00000 0.00000 0.02346 0.02286 2.08555 A19 2.07628 0.00002 0.00000 0.02142 0.02068 2.09696 A20 2.07492 0.00006 0.00000 -0.10567 -0.10652 1.96840 A21 1.98619 -0.00001 0.00000 0.04657 0.04545 2.03164 A22 0.99614 -0.00031 0.00000 -0.00056 -0.00056 0.99559 D1 -2.86999 -0.00002 0.00000 -0.02938 -0.02950 -2.89949 D2 0.62411 0.00003 0.00000 -0.05518 -0.05538 0.56873 D3 -0.31382 -0.00005 0.00000 0.02540 0.02559 -0.28823 D4 -3.10291 -0.00001 0.00000 -0.00041 -0.00028 -3.10320 D5 3.10163 0.00000 0.00000 0.15321 0.15244 -3.02912 D6 -0.62531 -0.00002 0.00000 0.22745 0.22393 -0.40138 D7 1.61580 -0.00001 0.00000 0.06146 0.06571 1.68150 D8 0.31250 0.00005 0.00000 0.12584 0.12510 0.43760 D9 2.86875 0.00003 0.00000 0.20007 0.19658 3.06533 D10 -1.17333 0.00003 0.00000 0.03409 0.03836 -1.13496 D11 -2.02682 0.00002 0.00000 -0.19366 -0.20131 -2.22813 D12 2.17914 -0.00004 0.00000 -0.24111 -0.23874 1.94040 D13 0.16346 -0.00005 0.00000 -0.35885 -0.35358 -0.19011 D14 -2.87033 0.00004 0.00000 0.10370 0.10354 -2.76680 D15 0.62524 0.00002 0.00000 0.03351 0.03362 0.65886 D16 -0.31391 -0.00005 0.00000 0.13226 0.13215 -0.18176 D17 -3.10152 -0.00008 0.00000 0.06207 0.06223 -3.03929 D18 3.10201 0.00002 0.00000 0.11551 0.11534 -3.06584 D19 -0.62753 0.00015 0.00000 0.06199 0.06259 -0.56493 D20 0.31442 -0.00001 0.00000 0.04934 0.04874 0.36316 D21 2.86807 0.00012 0.00000 -0.00418 -0.00401 2.86406 D22 1.87463 0.00000 0.00000 -0.04091 -0.04069 1.83395 D23 -1.82602 0.00013 0.00000 -0.09657 -0.09680 -1.92282 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.321914 0.001800 NO RMS Displacement 0.126843 0.001200 NO Predicted change in Energy=-4.664677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981457 -0.475322 3.776690 2 1 0 -2.954096 -1.492245 3.424028 3 1 0 -2.061980 0.057459 3.602460 4 6 0 -4.189331 0.216140 3.830564 5 1 0 -4.170020 1.282604 3.965912 6 6 0 -5.368301 -0.459384 4.099617 7 1 0 -6.321357 0.033969 4.045313 8 1 0 -5.387722 -1.512363 3.889348 9 6 0 -2.720360 -0.950280 5.808082 10 1 0 -2.477732 0.058574 6.087702 11 1 0 -1.870974 -1.607838 5.738602 12 6 0 -3.951790 -1.492989 6.174669 13 1 0 -4.047730 -2.563880 6.208146 14 6 0 -5.092809 -0.705679 6.157871 15 1 0 -6.028403 -1.103642 6.506438 16 1 0 -4.892938 0.319470 6.395857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076686 0.000000 3 H 1.076870 1.797023 0.000000 4 C 1.392833 2.147011 2.145422 0.000000 5 H 2.130443 3.077644 2.465138 1.075191 0.000000 6 C 2.408643 2.711385 3.383201 1.385168 2.118555 7 H 3.389169 3.748836 4.282401 2.150543 2.488703 8 H 2.622644 2.477794 3.688795 2.104120 3.049672 9 C 2.102454 2.456028 2.512722 2.725618 3.237418 10 H 2.424780 3.118833 2.519777 2.837089 2.977261 11 H 2.522869 2.558079 2.715290 3.513159 4.096669 12 C 2.779837 2.925991 3.548454 2.910735 3.553891 13 H 3.378016 3.177381 4.195738 3.660800 4.453987 14 C 3.190751 3.559027 4.037131 2.661274 3.099918 15 H 4.138864 4.370770 5.051114 3.504898 3.949940 16 H 3.338486 3.984117 3.985729 2.662042 2.711986 6 7 8 9 10 6 C 0.000000 7 H 1.074552 0.000000 8 H 1.073944 1.813048 0.000000 9 C 3.189267 4.128351 3.333512 0.000000 10 H 3.546287 4.352633 3.970975 1.074635 0.000000 11 H 4.029456 5.036732 3.974465 1.076414 1.807472 12 C 2.716741 3.532790 2.699068 1.394754 2.141905 13 H 3.258636 4.073825 2.877167 2.127362 3.058866 14 C 2.091164 2.553294 2.425677 2.410539 2.725369 15 H 2.577516 2.727108 2.725194 3.384431 3.759436 16 H 2.470891 2.765312 3.143726 2.584151 2.448723 11 12 13 14 15 11 H 0.000000 12 C 2.129117 0.000000 13 H 2.423377 1.075701 0.000000 14 C 3.371928 1.386385 2.132517 0.000000 15 H 4.257700 2.138688 2.478778 1.074808 0.000000 16 H 3.644004 2.054188 3.010534 1.071222 1.823940 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 -1.066542 -1.191230 0.208384 2 1 0 -0.970318 -1.325042 1.272379 3 1 0 -1.360431 -2.090526 -0.305954 4 6 0 -1.406432 0.054387 -0.314012 5 1 0 -1.716221 0.118020 -1.341639 6 6 0 -0.991212 1.213629 0.320371 7 1 0 -1.326108 2.181197 -0.005692 8 1 0 -0.755022 1.141622 1.365544 9 6 0 0.996494 -1.226567 -0.195281 10 1 0 0.861114 -1.369709 -1.251701 11 1 0 1.276591 -2.117013 0.340740 12 6 0 1.441597 0.004966 0.284875 13 1 0 1.899842 0.037937 1.257530 14 6 0 1.004349 1.181512 -0.303866 15 1 0 1.400336 2.126783 0.019968 16 1 0 0.820696 1.076544 -1.353995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5946352 3.8583696 2.4188262 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9966873386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.000537 0.003972 0.009199 Ang= 1.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724709. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614048155 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0021 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 -0.002758198 0.001348777 0.007842569 2 1 -0.003340067 0.002058568 0.001265334 3 1 -0.001978836 0.001350626 0.000842841 4 6 0.006637448 -0.005339379 -0.005745504 5 1 0.000486185 0.000548539 -0.003212786 6 6 0.004821899 -0.004537561 0.009632606 7 1 0.001108599 0.001447726 0.003997220 8 1 -0.004047612 0.000909466 -0.003472546 9 6 -0.004398176 -0.003863694 -0.001411157 10 1 -0.001197834 -0.000434236 -0.001204739 11 1 0.000598490 0.001376680 0.001513769 12 6 0.008399396 -0.003557084 -0.005078313 13 1 -0.000805320 -0.000127286 -0.003261012 14 6 0.009170938 0.001887167 0.003856738 15 1 -0.001312585 0.001198860 -0.003766155 16 1 -0.011384328 0.005732831 -0.001798865 ------------------------------------------------------------------- Cartesian Forces: Max 0.011384328 RMS 0.004197657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029115195 RMS 0.005761174 Search for a saddle point. Step number 36 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21543 0.01418 0.01858 0.02278 0.03223 Eigenvalues --- 0.03719 0.03975 0.04734 0.05466 0.06533 Eigenvalues --- 0.08028 0.09304 0.09906 0.11153 0.12018 Eigenvalues --- 0.13563 0.13968 0.14641 0.15048 0.15863 Eigenvalues --- 0.16608 0.17183 0.19453 0.25434 0.33739 Eigenvalues --- 0.38441 0.39024 0.39316 0.39704 0.39994 Eigenvalues --- 0.40233 0.40343 0.40403 0.40613 0.41254 Eigenvalues --- 0.42568 0.49319 0.54403 0.66766 0.98199 Eigenvalues --- 1.67728 3.40538 Eigenvectors required to have negative eigenvalues: A22 D22 R8 R3 R11 1 -0.33615 0.32056 -0.26584 -0.25459 -0.24848 D3 R5 R13 D16 D15 1 0.23383 0.20782 0.19653 0.19628 -0.19021 RFO step: Lambda0=5.959170861D-05 Lambda=-7.93496654D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08059448 RMS(Int)= 0.00378545 Iteration 2 RMS(Cart)= 0.00659944 RMS(Int)= 0.00099598 Iteration 3 RMS(Cart)= 0.00002390 RMS(Int)= 0.00099579 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00099579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03464 -0.00244 0.00000 -0.00510 -0.00510 2.02954 R2 2.03499 -0.00116 0.00000 -0.00205 -0.00205 2.03294 R3 2.63207 -0.00975 0.00000 -0.00950 -0.00950 2.62258 R4 2.03182 0.00015 0.00000 0.00073 0.00073 2.03254 R5 2.61759 -0.00102 0.00000 0.00477 0.00477 2.62236 R6 2.03061 -0.00052 0.00000 0.00127 0.00127 2.03188 R7 2.02946 -0.00014 0.00000 0.00001 0.00001 2.02947 R8 4.66931 -0.00984 0.00000 -0.10203 -0.10203 4.56727 R9 2.03077 -0.00099 0.00000 -0.00055 -0.00055 2.03022 R10 2.03413 -0.00047 0.00000 -0.00111 -0.00111 2.03301 R11 2.63570 -0.00526 0.00000 -0.01044 -0.01044 2.62526 R12 2.03278 0.00010 0.00000 0.00011 0.00011 2.03289 R13 2.61989 0.00577 0.00000 0.00722 0.00722 2.62711 R14 2.03109 -0.00052 0.00000 0.00120 0.00120 2.03229 R15 2.02432 0.00349 0.00000 0.00677 0.00677 2.03109 A1 1.97425 0.00372 0.00000 0.01622 0.01557 1.98982 A2 2.09855 -0.00317 0.00000 -0.02555 -0.02610 2.07245 A3 2.09567 -0.00105 0.00000 -0.01589 -0.01644 2.07923 A4 2.07340 0.00041 0.00000 -0.00469 -0.00471 2.06868 A5 2.09846 -0.00562 0.00000 -0.00186 -0.00189 2.09658 A6 2.06526 0.00423 0.00000 0.00250 0.00247 2.06773 A7 2.11903 0.00273 0.00000 -0.02780 -0.02644 2.09259 A8 2.04376 -0.00044 0.00000 0.02290 0.01977 2.06353 A9 1.43340 -0.00555 0.00000 0.09965 0.09704 1.53044 A10 2.00891 -0.00111 0.00000 -0.01363 -0.01313 1.99578 A11 1.64374 0.00243 0.00000 -0.10505 -0.10418 1.53955 A12 2.08804 0.00145 0.00000 0.04286 0.03947 2.12751 A13 1.99558 -0.00042 0.00000 -0.00313 -0.00316 1.99242 A14 2.09006 -0.00134 0.00000 -0.01479 -0.01481 2.07524 A15 2.06685 0.00169 0.00000 0.01005 0.01002 2.07687 A16 2.06496 0.00057 0.00000 0.00228 0.00196 2.06691 A17 2.09727 -0.00165 0.00000 0.00390 0.00363 2.10091 A18 2.08555 0.00052 0.00000 -0.01709 -0.01732 2.06823 A19 2.09696 0.00133 0.00000 -0.01217 -0.01288 2.08408 A20 1.96840 0.01240 0.00000 0.08326 0.08249 2.05089 A21 2.03164 -0.00606 0.00000 -0.03132 -0.03227 1.99937 A22 0.99559 -0.02912 0.00000 -0.00543 -0.00543 0.99015 D1 -2.89949 -0.00140 0.00000 0.03552 0.03539 -2.86409 D2 0.56873 0.00118 0.00000 0.04895 0.04878 0.61751 D3 -0.28823 -0.00137 0.00000 -0.01365 -0.01348 -0.30171 D4 -3.10320 0.00120 0.00000 -0.00022 -0.00009 -3.10329 D5 -3.02912 -0.00689 0.00000 -0.10530 -0.10560 -3.13471 D6 -0.40138 -0.00474 0.00000 -0.14817 -0.14939 -0.55077 D7 1.68150 -0.00599 0.00000 -0.04601 -0.04452 1.63698 D8 0.43760 -0.00363 0.00000 -0.09061 -0.09089 0.34671 D9 3.06533 -0.00149 0.00000 -0.13349 -0.13469 2.93065 D10 -1.13496 -0.00274 0.00000 -0.03133 -0.02982 -1.16478 D11 -2.22813 0.00790 0.00000 0.13459 0.13129 -2.09684 D12 1.94040 0.00544 0.00000 0.15015 0.15114 2.09155 D13 -0.19011 0.00443 0.00000 0.22331 0.22562 0.03551 D14 -2.76680 -0.00235 0.00000 -0.07086 -0.07096 -2.83775 D15 0.65886 -0.00024 0.00000 -0.02535 -0.02526 0.63360 D16 -0.18176 -0.00259 0.00000 -0.08704 -0.08712 -0.26888 D17 -3.03929 -0.00048 0.00000 -0.04152 -0.04143 -3.08071 D18 -3.06584 -0.00633 0.00000 -0.08023 -0.08038 3.13696 D19 -0.56493 0.00328 0.00000 -0.02934 -0.02892 -0.59385 D20 0.36316 -0.00419 0.00000 -0.03737 -0.03779 0.32537 D21 2.86406 0.00542 0.00000 0.01352 0.01368 2.87774 D22 1.83395 -0.01360 0.00000 0.01778 0.01793 1.85187 D23 -1.92282 -0.00182 0.00000 0.07200 0.07185 -1.85097 Item Value Threshold Converged? Maximum Force 0.029115 0.000450 NO RMS Force 0.005761 0.000300 NO Maximum Displacement 0.215859 0.001800 NO RMS Displacement 0.083161 0.001200 NO Predicted change in Energy=-4.851453D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976070 -0.521420 3.820060 2 1 0 -2.992715 -1.547502 3.503310 3 1 0 -2.056446 -0.009490 3.597494 4 6 0 -4.164489 0.195277 3.823635 5 1 0 -4.117204 1.268033 3.885457 6 6 0 -5.356569 -0.434425 4.152450 7 1 0 -6.276085 0.122866 4.147887 8 1 0 -5.467349 -1.473549 3.904829 9 6 0 -2.711229 -0.910253 5.791407 10 1 0 -2.515974 0.106526 6.078210 11 1 0 -1.833337 -1.530159 5.742212 12 6 0 -3.923922 -1.487164 6.147086 13 1 0 -4.009095 -2.559154 6.118022 14 6 0 -5.089162 -0.728951 6.149536 15 1 0 -6.020186 -1.192399 6.423371 16 1 0 -5.007165 0.306359 6.426334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073989 0.000000 3 H 1.075786 1.803040 0.000000 4 C 1.387807 2.124369 2.130004 0.000000 5 H 2.123348 3.055773 2.441662 1.075576 0.000000 6 C 2.405167 2.692235 3.373330 1.387695 2.122657 7 H 3.378265 3.739803 4.257441 2.137573 2.457854 8 H 2.668372 2.508087 3.724538 2.118730 3.056066 9 C 2.026706 2.391800 2.460360 2.684453 3.217815 10 H 2.388565 3.097289 2.525585 2.794385 2.953168 11 H 2.453173 2.521336 2.638565 3.477404 4.061214 12 C 2.691864 2.803629 3.488755 2.878699 3.569794 13 H 3.240391 2.982144 4.082486 3.588210 4.432087 14 C 3.151934 3.473849 4.028388 2.668152 3.171546 15 H 4.061292 4.221189 5.009601 3.482512 4.014483 16 H 3.406351 4.004857 4.099859 2.737971 2.858828 6 7 8 9 10 6 C 0.000000 7 H 1.075223 0.000000 8 H 1.073950 1.806010 0.000000 9 C 3.148081 4.059149 3.387134 0.000000 10 H 3.474213 4.226683 3.991346 1.074346 0.000000 11 H 4.017603 5.001237 4.072496 1.075824 1.804889 12 C 2.671948 3.481618 2.722144 1.389230 2.127654 13 H 3.192747 4.026650 2.864135 2.123678 3.055625 14 C 2.036321 2.478100 2.395028 2.411575 2.706364 15 H 2.484351 2.640689 2.593787 3.380560 3.753112 16 H 2.416897 2.614411 3.120550 2.674809 2.523323 11 12 13 14 15 11 H 0.000000 12 C 2.129863 0.000000 13 H 2.435978 1.075761 0.000000 14 C 3.377609 1.390208 2.125366 0.000000 15 H 4.255322 2.134841 2.450663 1.075442 0.000000 16 H 3.730148 2.113793 3.049978 1.074807 1.809004 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 -1.020979 -1.178367 0.235112 2 1 0 -0.887700 -1.268476 1.296982 3 1 0 -1.359536 -2.081322 -0.241720 4 6 0 -1.408426 0.047635 -0.287202 5 1 0 -1.789877 0.080328 -1.292333 6 6 0 -0.946917 1.225164 0.283878 7 1 0 -1.254486 2.173077 -0.119814 8 1 0 -0.753101 1.235625 1.340142 9 6 0 0.950062 -1.233351 -0.233410 10 1 0 0.807823 -1.324361 -1.294403 11 1 0 1.231235 -2.150612 0.253388 12 6 0 1.412578 -0.028664 0.281146 13 1 0 1.820400 -0.019890 1.276568 14 6 0 1.008896 1.177036 -0.280997 15 1 0 1.373132 2.100623 0.132399 16 1 0 0.840818 1.198290 -1.342367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6008211 4.0137834 2.4716830 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6938129680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000692 -0.003518 0.004467 Ang= -0.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618878660 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000931202 -0.000603455 0.001635611 2 1 0.000182557 0.000009590 -0.000306896 3 1 0.000047681 -0.000125388 -0.000118901 4 6 -0.001600031 0.000075478 -0.002003953 5 1 -0.000123285 0.000068841 -0.000434128 6 6 0.001417685 -0.000345202 0.002086841 7 1 0.000215851 0.000480126 0.000858723 8 1 -0.001712769 0.000516650 -0.001271017 9 6 -0.000132454 0.000324796 -0.001702903 10 1 0.000231307 -0.000267965 0.000036667 11 1 0.000302973 0.000343399 0.001277733 12 6 -0.001049574 -0.000192115 0.001606980 13 1 -0.000230994 0.000057381 -0.001048108 14 6 0.004683122 -0.000532272 0.001093363 15 1 -0.000358578 0.000195053 -0.000952500 16 1 -0.002804694 -0.000004916 -0.000757512 ------------------------------------------------------------------- Cartesian Forces: Max 0.004683122 RMS 0.001172276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002102524 RMS 0.000695549 Search for a saddle point. Step number 37 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 16 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20786 0.00647 0.01447 0.02259 0.02636 Eigenvalues --- 0.03453 0.04022 0.04305 0.05090 0.06410 Eigenvalues --- 0.07177 0.09173 0.09657 0.11154 0.11579 Eigenvalues --- 0.13399 0.13867 0.14609 0.15057 0.15500 Eigenvalues --- 0.16535 0.17108 0.19192 0.25458 0.33872 Eigenvalues --- 0.38451 0.38941 0.39260 0.39549 0.39970 Eigenvalues --- 0.40233 0.40341 0.40401 0.40587 0.41219 Eigenvalues --- 0.42562 0.49292 0.54365 0.65957 0.97456 Eigenvalues --- 1.64805 3.34031 Eigenvectors required to have negative eigenvalues: A22 D22 R8 R3 R11 1 -0.33958 0.31769 -0.28368 -0.25482 -0.24709 R5 D3 R13 D15 D16 1 0.21033 0.20617 0.19760 -0.18932 0.18125 RFO step: Lambda0=1.445215282D-06 Lambda=-1.07057260D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05724655 RMS(Int)= 0.00164763 Iteration 2 RMS(Cart)= 0.00262275 RMS(Int)= 0.00038214 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00038214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02954 0.00008 0.00000 0.00172 0.00172 2.03127 R2 2.03294 0.00001 0.00000 0.00118 0.00118 2.03413 R3 2.62258 0.00136 0.00000 0.00548 0.00548 2.62806 R4 2.03254 0.00004 0.00000 0.00013 0.00013 2.03267 R5 2.62236 -0.00045 0.00000 0.00278 0.00278 2.62514 R6 2.03188 0.00006 0.00000 0.00222 0.00222 2.03410 R7 2.02947 -0.00003 0.00000 0.00055 0.00055 2.03002 R8 4.56727 -0.00035 0.00000 -0.07230 -0.07230 4.49497 R9 2.03022 -0.00020 0.00000 0.00023 0.00023 2.03045 R10 2.03301 -0.00001 0.00000 0.00137 0.00137 2.03438 R11 2.62526 0.00062 0.00000 0.00420 0.00420 2.62946 R12 2.03289 -0.00001 0.00000 0.00053 0.00053 2.03342 R13 2.62711 -0.00088 0.00000 -0.00437 -0.00437 2.62275 R14 2.03229 -0.00002 0.00000 0.00269 0.00269 2.03498 R15 2.03109 -0.00027 0.00000 -0.00327 -0.00327 2.02782 A1 1.98982 -0.00023 0.00000 -0.01503 -0.01506 1.97476 A2 2.07245 0.00007 0.00000 0.00438 0.00436 2.07681 A3 2.07923 0.00004 0.00000 0.00274 0.00272 2.08195 A4 2.06868 0.00017 0.00000 -0.00410 -0.00411 2.06457 A5 2.09658 -0.00055 0.00000 0.00999 0.00999 2.10656 A6 2.06773 0.00026 0.00000 -0.00370 -0.00371 2.06402 A7 2.09259 0.00015 0.00000 -0.02364 -0.02337 2.06922 A8 2.06353 -0.00023 0.00000 0.01814 0.01688 2.08041 A9 1.53044 0.00167 0.00000 0.05316 0.05213 1.58258 A10 1.99578 -0.00029 0.00000 -0.01427 -0.01417 1.98161 A11 1.53955 -0.00125 0.00000 -0.04659 -0.04605 1.49350 A12 2.12751 0.00030 0.00000 0.02071 0.01916 2.14668 A13 1.99242 -0.00043 0.00000 -0.01288 -0.01300 1.97942 A14 2.07524 0.00004 0.00000 0.00611 0.00601 2.08126 A15 2.07687 -0.00017 0.00000 -0.00770 -0.00779 2.06907 A16 2.06691 0.00004 0.00000 -0.01223 -0.01256 2.05436 A17 2.10091 -0.00001 0.00000 0.00735 0.00702 2.10793 A18 2.06823 -0.00006 0.00000 -0.00904 -0.00939 2.05884 A19 2.08408 -0.00002 0.00000 -0.01770 -0.01776 2.06632 A20 2.05089 -0.00007 0.00000 0.03334 0.03330 2.08419 A21 1.99937 0.00032 0.00000 -0.03299 -0.03304 1.96633 A22 0.99015 0.00001 0.00000 0.01185 0.01185 1.00200 D1 -2.86409 0.00005 0.00000 -0.00235 -0.00235 -2.86645 D2 0.61751 0.00042 0.00000 -0.00874 -0.00874 0.60877 D3 -0.30171 -0.00025 0.00000 -0.02190 -0.02189 -0.32360 D4 -3.10329 0.00012 0.00000 -0.02829 -0.02828 -3.13157 D5 -3.13471 -0.00059 0.00000 -0.03795 -0.03816 3.11031 D6 -0.55077 -0.00142 0.00000 -0.08056 -0.08107 -0.63185 D7 1.63698 -0.00010 0.00000 -0.01660 -0.01587 1.62111 D8 0.34671 -0.00021 0.00000 -0.04425 -0.04447 0.30224 D9 2.93065 -0.00104 0.00000 -0.08687 -0.08738 2.84327 D10 -1.16478 0.00029 0.00000 -0.02291 -0.02218 -1.18696 D11 -2.09684 0.00099 0.00000 0.10156 0.10067 -1.99618 D12 2.09155 0.00086 0.00000 0.12541 0.12561 2.21716 D13 0.03551 0.00199 0.00000 0.16867 0.16936 0.20487 D14 -2.83775 0.00004 0.00000 -0.00938 -0.00936 -2.84711 D15 0.63360 0.00014 0.00000 0.03957 0.03950 0.67310 D16 -0.26888 -0.00116 0.00000 -0.04067 -0.04060 -0.30948 D17 -3.08071 -0.00105 0.00000 0.00828 0.00826 -3.07246 D18 3.13696 0.00006 0.00000 -0.01976 -0.01975 3.11721 D19 -0.59385 0.00058 0.00000 -0.06136 -0.06134 -0.65520 D20 0.32537 0.00015 0.00000 0.02982 0.02981 0.35518 D21 2.87774 0.00067 0.00000 -0.01178 -0.01179 2.86595 D22 1.85187 0.00171 0.00000 0.04909 0.04907 1.90095 D23 -1.85097 0.00210 0.00000 0.01316 0.01318 -1.83778 Item Value Threshold Converged? Maximum Force 0.002103 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.158814 0.001800 NO RMS Displacement 0.056879 0.001200 NO Predicted change in Energy=-5.907464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.979787 -0.550186 3.824255 2 1 0 -3.011421 -1.584556 3.533583 3 1 0 -2.054987 -0.065330 3.562863 4 6 0 -4.158959 0.187118 3.821538 5 1 0 -4.089539 1.259877 3.858705 6 6 0 -5.367070 -0.406113 4.165523 7 1 0 -6.253989 0.203639 4.180181 8 1 0 -5.551390 -1.424630 3.878045 9 6 0 -2.696589 -0.879514 5.801699 10 1 0 -2.509990 0.137971 6.092180 11 1 0 -1.807935 -1.486590 5.775031 12 6 0 -3.900682 -1.478532 6.158743 13 1 0 -3.959421 -2.551846 6.109644 14 6 0 -5.087615 -0.759793 6.129350 15 1 0 -6.000356 -1.267628 6.391353 16 1 0 -5.087268 0.270708 6.428606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074900 0.000000 3 H 1.076413 1.795458 0.000000 4 C 1.390709 2.130396 2.134792 0.000000 5 H 2.123456 3.059221 2.446036 1.075645 0.000000 6 C 2.415853 2.708719 3.383670 1.389166 2.121732 7 H 3.378660 3.758987 4.252651 2.125571 2.429780 8 H 2.716742 2.568204 3.764554 2.130678 3.056789 9 C 2.024584 2.395944 2.467171 2.682772 3.208197 10 H 2.416145 3.124892 2.577946 2.806658 2.956697 11 H 2.460816 2.545989 2.640966 3.484931 4.052295 12 C 2.675763 2.773714 3.484583 2.881601 3.581162 13 H 3.192072 2.910403 4.036796 3.574517 4.428644 14 C 3.130549 3.424737 4.033109 2.661774 3.198602 15 H 4.028468 4.147412 5.001181 3.480083 4.056329 16 H 3.449346 4.016504 4.185705 2.768673 2.928875 6 7 8 9 10 6 C 0.000000 7 H 1.076400 0.000000 8 H 1.074242 1.798942 0.000000 9 C 3.167436 4.056802 3.485323 0.000000 10 H 3.488688 4.204472 4.073602 1.074465 0.000000 11 H 4.052825 5.016754 4.197123 1.076549 1.797961 12 C 2.696906 3.504635 2.815905 1.391453 2.133433 13 H 3.219512 4.071925 2.963952 2.118081 3.055531 14 C 2.014895 2.467366 2.392795 2.416339 2.729746 15 H 2.469327 2.668003 2.557917 3.378342 3.774634 16 H 2.378638 2.533999 3.097570 2.726054 2.602530 11 12 13 14 15 11 H 0.000000 12 C 2.127648 0.000000 13 H 2.423969 1.076041 0.000000 14 C 3.377880 1.387898 2.117703 0.000000 15 H 4.243134 2.123021 2.427755 1.076864 0.000000 16 H 3.777470 2.130881 3.056238 1.073074 1.789300 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 -0.768203 -1.341672 0.262984 2 1 0 -0.600512 -1.380150 1.324025 3 1 0 -0.950053 -2.309341 -0.172001 4 6 0 -1.390855 -0.223397 -0.280926 5 1 0 -1.784932 -0.294387 -1.279262 6 6 0 -1.167764 1.040873 0.249766 7 1 0 -1.644452 1.886001 -0.216244 8 1 0 -1.044590 1.149338 1.311397 9 6 0 1.164236 -1.040933 -0.260634 10 1 0 1.044712 -1.150704 -1.322773 11 1 0 1.629829 -1.891205 0.207573 12 6 0 1.402160 0.223316 0.269658 13 1 0 1.788936 0.280660 1.272144 14 6 0 0.761932 1.341634 -0.245835 15 1 0 0.957059 2.298254 0.208523 16 1 0 0.594968 1.412599 -1.303461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5840089 4.0243826 2.4635162 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5421949472 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995539 0.001059 -0.000137 -0.094348 Ang= 10.83 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618983820 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266866 0.000650543 -0.000330657 2 1 -0.000908350 0.000236146 0.000609426 3 1 -0.000465709 0.000998596 0.001059251 4 6 0.002715593 -0.001280866 -0.002532498 5 1 0.000217021 -0.000019931 0.000551782 6 6 0.000362292 -0.000788963 0.000902028 7 1 0.000017331 -0.000246423 0.001174259 8 1 0.000867141 -0.000288599 0.000280497 9 6 -0.000638484 -0.001644406 0.001290277 10 1 -0.001204863 0.000643240 -0.001909432 11 1 -0.000027952 0.000109667 0.000013695 12 6 0.002943537 -0.000370113 -0.004348000 13 1 -0.000219132 -0.000053228 0.000460221 14 6 -0.004896864 0.001243990 0.004485289 15 1 -0.000315006 -0.000401653 -0.001899134 16 1 0.001820312 0.001211998 0.000192997 ------------------------------------------------------------------- Cartesian Forces: Max 0.004896864 RMS 0.001557880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006798967 RMS 0.001670521 Search for a saddle point. Step number 38 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 16 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21357 0.00936 0.01384 0.02371 0.03424 Eigenvalues --- 0.03927 0.04076 0.04733 0.05090 0.06020 Eigenvalues --- 0.07270 0.09309 0.09715 0.11096 0.11659 Eigenvalues --- 0.13406 0.13876 0.14523 0.15118 0.15393 Eigenvalues --- 0.16507 0.17237 0.19007 0.25460 0.33803 Eigenvalues --- 0.38446 0.38946 0.39263 0.39574 0.39981 Eigenvalues --- 0.40236 0.40340 0.40401 0.40589 0.41263 Eigenvalues --- 0.42517 0.49238 0.54403 0.65999 0.97334 Eigenvalues --- 1.64750 3.32323 Eigenvectors required to have negative eigenvalues: A22 D22 R8 R3 R11 1 -0.35283 0.31704 -0.26703 -0.25714 -0.24988 R5 D3 R13 D15 D16 1 0.20901 0.20555 0.19579 -0.18416 0.18129 RFO step: Lambda0=1.174929363D-05 Lambda=-8.18478307D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02406798 RMS(Int)= 0.00028315 Iteration 2 RMS(Cart)= 0.00060838 RMS(Int)= 0.00004597 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00004597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03127 -0.00037 0.00000 -0.00137 -0.00137 2.02989 R2 2.03413 -0.00021 0.00000 -0.00074 -0.00074 2.03338 R3 2.62806 -0.00239 0.00000 -0.00209 -0.00209 2.62597 R4 2.03267 0.00001 0.00000 0.00034 0.00034 2.03301 R5 2.62514 0.00153 0.00000 0.00158 0.00158 2.62673 R6 2.03410 -0.00014 0.00000 -0.00055 -0.00055 2.03356 R7 2.03002 0.00005 0.00000 0.00005 0.00005 2.03007 R8 4.49497 -0.00172 0.00000 0.01932 0.01932 4.51430 R9 2.03045 -0.00012 0.00000 -0.00070 -0.00070 2.02974 R10 2.03438 -0.00009 0.00000 -0.00086 -0.00086 2.03352 R11 2.62946 -0.00185 0.00000 -0.00442 -0.00442 2.62505 R12 2.03342 0.00004 0.00000 -0.00048 -0.00048 2.03294 R13 2.62275 0.00132 0.00000 0.00442 0.00442 2.62717 R14 2.03498 -0.00001 0.00000 -0.00153 -0.00153 2.03345 R15 2.02782 0.00099 0.00000 0.00288 0.00288 2.03070 A1 1.97476 0.00143 0.00000 0.01333 0.01333 1.98809 A2 2.07681 -0.00045 0.00000 -0.00258 -0.00258 2.07423 A3 2.08195 -0.00070 0.00000 -0.01064 -0.01063 2.07132 A4 2.06457 -0.00057 0.00000 -0.00152 -0.00158 2.06299 A5 2.10656 0.00053 0.00000 -0.00305 -0.00311 2.10346 A6 2.06402 -0.00025 0.00000 -0.00094 -0.00100 2.06302 A7 2.06922 0.00016 0.00000 0.00652 0.00651 2.07573 A8 2.08041 0.00036 0.00000 -0.00309 -0.00311 2.07730 A9 1.58258 -0.00143 0.00000 0.00541 0.00542 1.58800 A10 1.98161 0.00018 0.00000 0.00370 0.00366 1.98527 A11 1.49350 0.00026 0.00000 -0.01517 -0.01517 1.47833 A12 2.14668 0.00004 0.00000 -0.00155 -0.00155 2.14513 A13 1.97942 0.00048 0.00000 0.00408 0.00408 1.98350 A14 2.08126 -0.00010 0.00000 -0.00751 -0.00751 2.07374 A15 2.06907 0.00055 0.00000 0.00684 0.00684 2.07591 A16 2.05436 0.00048 0.00000 0.00925 0.00919 2.06355 A17 2.10793 -0.00170 0.00000 -0.00805 -0.00812 2.09981 A18 2.05884 0.00103 0.00000 0.00615 0.00608 2.06492 A19 2.06632 0.00113 0.00000 0.01022 0.01003 2.07636 A20 2.08419 0.00187 0.00000 -0.01076 -0.01093 2.07326 A21 1.96633 -0.00104 0.00000 0.02098 0.02081 1.98714 A22 1.00200 -0.00680 0.00000 -0.01620 -0.01620 0.98580 D1 -2.86645 -0.00077 0.00000 0.01830 0.01830 -2.84814 D2 0.60877 0.00025 0.00000 0.03701 0.03701 0.64578 D3 -0.32360 0.00020 0.00000 0.02293 0.02294 -0.30066 D4 -3.13157 0.00123 0.00000 0.04165 0.04164 -3.08993 D5 3.11031 -0.00157 0.00000 -0.03003 -0.03004 3.08027 D6 -0.63185 -0.00025 0.00000 -0.01607 -0.01606 -0.64791 D7 1.62111 -0.00108 0.00000 -0.01549 -0.01549 1.60562 D8 0.30224 -0.00048 0.00000 -0.01122 -0.01123 0.29101 D9 2.84327 0.00084 0.00000 0.00275 0.00275 2.84602 D10 -1.18696 0.00001 0.00000 0.00332 0.00332 -1.18364 D11 -1.99618 -0.00074 0.00000 -0.03635 -0.03636 -2.03253 D12 2.21716 -0.00101 0.00000 -0.04289 -0.04287 2.17429 D13 0.20487 -0.00142 0.00000 -0.03670 -0.03672 0.16815 D14 -2.84711 -0.00210 0.00000 -0.01786 -0.01785 -2.86496 D15 0.67310 -0.00180 0.00000 -0.04081 -0.04082 0.63227 D16 -0.30948 -0.00030 0.00000 -0.01040 -0.01039 -0.31987 D17 -3.07246 0.00001 0.00000 -0.03336 -0.03337 -3.10583 D18 3.11721 -0.00337 0.00000 -0.02342 -0.02343 3.09378 D19 -0.65520 -0.00040 0.00000 0.01859 0.01859 -0.63660 D20 0.35518 -0.00295 0.00000 -0.04707 -0.04708 0.30810 D21 2.86595 0.00002 0.00000 -0.00507 -0.00505 2.86090 D22 1.90095 -0.00638 0.00000 -0.02395 -0.02402 1.87693 D23 -1.83778 -0.00291 0.00000 0.01295 0.01302 -1.82476 Item Value Threshold Converged? Maximum Force 0.006799 0.000450 NO RMS Force 0.001671 0.000300 NO Maximum Displacement 0.062894 0.001800 NO RMS Displacement 0.024009 0.001200 NO Predicted change in Energy=-4.112830D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970851 -0.547902 3.826623 2 1 0 -2.994046 -1.579046 3.526536 3 1 0 -2.051174 -0.044091 3.585403 4 6 0 -4.153876 0.180984 3.813195 5 1 0 -4.089976 1.254491 3.843156 6 6 0 -5.354981 -0.416016 4.177952 7 1 0 -6.246020 0.186317 4.213463 8 1 0 -5.534485 -1.438076 3.900055 9 6 0 -2.710009 -0.885922 5.787975 10 1 0 -2.538273 0.136637 6.068252 11 1 0 -1.815622 -1.483956 5.767783 12 6 0 -3.911429 -1.485183 6.144511 13 1 0 -3.978682 -2.557846 6.097731 14 6 0 -5.091180 -0.749712 6.138927 15 1 0 -6.015979 -1.246285 6.375693 16 1 0 -5.060411 0.280201 6.444044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074173 0.000000 3 H 1.076020 1.802376 0.000000 4 C 1.389605 2.127225 2.126947 0.000000 5 H 2.121635 3.054545 2.430940 1.075825 0.000000 6 C 2.413483 2.711272 3.377067 1.390003 2.122009 7 H 3.378676 3.763471 4.247856 2.130096 2.434471 8 H 2.714778 2.571618 3.765057 2.129549 3.056102 9 C 2.007286 2.382268 2.448278 2.668856 3.204372 10 H 2.383406 3.100261 2.536625 2.774423 2.934013 11 H 2.445169 2.533952 2.625162 3.472732 4.046723 12 C 2.671290 2.775643 3.476540 2.875748 3.582447 13 H 3.195861 2.922088 4.043024 3.570852 4.430509 14 C 3.143767 3.451138 4.032372 2.674651 3.207772 15 H 4.032158 4.166594 4.995064 3.474322 4.046864 16 H 3.450059 4.029704 4.163232 2.784423 2.942040 6 7 8 9 10 6 C 0.000000 7 H 1.076112 0.000000 8 H 1.074269 1.800877 0.000000 9 C 3.131911 4.016486 3.441915 0.000000 10 H 3.436933 4.146095 4.019712 1.074093 0.000000 11 H 4.024316 4.983387 4.161785 1.076095 1.799674 12 C 2.663516 3.460228 2.770219 1.389115 2.126423 13 H 3.188603 4.027619 2.916194 2.121511 3.055468 14 C 2.006581 2.432533 2.383885 2.410746 2.703321 15 H 2.440559 2.603940 2.529308 3.377086 3.755188 16 H 2.388862 2.527840 3.106300 2.704562 2.554018 11 12 13 14 15 11 H 0.000000 12 C 2.129397 0.000000 13 H 2.437403 1.075787 0.000000 14 C 3.377298 1.390238 2.123369 0.000000 15 H 4.250769 2.130645 2.438859 1.076056 0.000000 16 H 3.754761 2.127548 3.056890 1.074600 1.802205 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 -1.048597 -1.143043 0.254719 2 1 0 -0.901046 -1.231443 1.315031 3 1 0 -1.434784 -2.034599 -0.207672 4 6 0 -1.410444 0.091260 -0.271177 5 1 0 -1.819754 0.119902 -1.265684 6 6 0 -0.885726 1.264938 0.257275 7 1 0 -1.138518 2.202912 -0.205667 8 1 0 -0.728444 1.334375 1.317698 9 6 0 0.888578 -1.264133 -0.257031 10 1 0 0.732926 -1.325615 -1.318007 11 1 0 1.153717 -2.203776 0.195465 12 6 0 1.406717 -0.091028 0.276821 13 1 0 1.800208 -0.117694 1.277706 14 6 0 1.049464 1.141238 -0.258579 15 1 0 1.428408 2.038106 0.199596 16 1 0 0.907330 1.222440 -1.320637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5940821 4.0609798 2.4809933 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0591427039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993569 -0.001215 -0.001218 0.113214 Ang= -13.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619230071 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000475485 0.000129916 -0.001099382 2 1 0.000231564 -0.000150613 0.000127022 3 1 0.000261005 -0.000419399 -0.000325206 4 6 -0.000665301 0.000512263 -0.000108919 5 1 0.000107751 -0.000037140 0.000936890 6 6 -0.000974587 0.000845473 -0.000212195 7 1 -0.000124559 0.000024407 -0.001476914 8 1 0.000231090 -0.000112362 0.000240335 9 6 0.001242181 -0.000124220 0.001071533 10 1 -0.000068147 0.000240962 0.000050683 11 1 0.000007354 -0.000100595 0.000034746 12 6 -0.000349239 0.000146577 0.000769484 13 1 -0.000175605 0.000031462 -0.000255094 14 6 0.000781519 -0.000942412 0.000103529 15 1 0.000092094 0.000065072 0.000568352 16 1 -0.000121633 -0.000109389 -0.000424864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476914 RMS 0.000524418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006444952 RMS 0.001200439 Search for a saddle point. Step number 39 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21542 0.01060 0.01553 0.02280 0.03255 Eigenvalues --- 0.03647 0.03952 0.04224 0.05708 0.05932 Eigenvalues --- 0.07166 0.09350 0.09744 0.11086 0.11757 Eigenvalues --- 0.13355 0.13856 0.14544 0.15134 0.15381 Eigenvalues --- 0.16541 0.17229 0.18970 0.25499 0.33660 Eigenvalues --- 0.38442 0.38904 0.39256 0.39552 0.39965 Eigenvalues --- 0.40233 0.40336 0.40401 0.40587 0.41114 Eigenvalues --- 0.42569 0.49282 0.54420 0.66005 0.97480 Eigenvalues --- 1.64911 3.33259 Eigenvectors required to have negative eigenvalues: A22 D22 R8 R3 R11 1 -0.33826 0.32169 -0.26691 -0.25486 -0.24822 D3 R5 R13 D15 D16 1 0.21298 0.21085 0.19670 -0.18610 0.18174 RFO step: Lambda0=4.073104011D-08 Lambda=-1.96066326D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01127045 RMS(Int)= 0.00007545 Iteration 2 RMS(Cart)= 0.00012769 RMS(Int)= 0.00001536 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02989 0.00010 0.00000 0.00012 0.00012 2.03001 R2 2.03338 0.00010 0.00000 -0.00018 -0.00018 2.03320 R3 2.62597 0.00023 0.00000 -0.00134 -0.00134 2.62464 R4 2.03301 0.00000 0.00000 0.00010 0.00010 2.03311 R5 2.62673 -0.00033 0.00000 -0.00139 -0.00139 2.62533 R6 2.03356 0.00007 0.00000 -0.00025 -0.00025 2.03331 R7 2.03007 0.00001 0.00000 -0.00015 -0.00015 2.02992 R8 4.51430 0.00176 0.00000 0.01052 0.01052 4.52482 R9 2.02974 0.00023 0.00000 0.00033 0.00033 2.03008 R10 2.03352 0.00006 0.00000 -0.00028 -0.00028 2.03324 R11 2.62505 0.00073 0.00000 -0.00023 -0.00023 2.62482 R12 2.03294 -0.00001 0.00000 0.00023 0.00023 2.03318 R13 2.62717 0.00046 0.00000 -0.00171 -0.00171 2.62546 R14 2.03345 0.00002 0.00000 0.00007 0.00007 2.03352 R15 2.03070 -0.00005 0.00000 -0.00112 -0.00112 2.02957 A1 1.98809 -0.00050 0.00000 -0.00052 -0.00056 1.98754 A2 2.07423 0.00011 0.00000 0.00072 0.00069 2.07492 A3 2.07132 0.00049 0.00000 0.00696 0.00693 2.07825 A4 2.06299 0.00027 0.00000 -0.00095 -0.00096 2.06204 A5 2.10346 -0.00011 0.00000 -0.00020 -0.00021 2.10325 A6 2.06302 -0.00007 0.00000 -0.00027 -0.00027 2.06275 A7 2.07573 -0.00048 0.00000 0.00073 0.00073 2.07646 A8 2.07730 -0.00034 0.00000 -0.00085 -0.00089 2.07641 A9 1.58800 0.00143 0.00000 -0.00569 -0.00572 1.58228 A10 1.98527 0.00014 0.00000 0.00154 0.00156 1.98683 A11 1.47833 -0.00008 0.00000 0.01267 0.01268 1.49102 A12 2.14513 -0.00033 0.00000 -0.00798 -0.00800 2.13713 A13 1.98350 0.00012 0.00000 0.00416 0.00413 1.98762 A14 2.07374 -0.00008 0.00000 0.00165 0.00162 2.07537 A15 2.07591 -0.00007 0.00000 0.00159 0.00156 2.07748 A16 2.06355 -0.00032 0.00000 -0.00173 -0.00173 2.06182 A17 2.09981 0.00150 0.00000 0.00467 0.00467 2.10448 A18 2.06492 -0.00091 0.00000 -0.00325 -0.00325 2.06167 A19 2.07636 -0.00057 0.00000 -0.00118 -0.00119 2.07517 A20 2.07326 -0.00134 0.00000 0.00399 0.00398 2.07724 A21 1.98714 0.00093 0.00000 -0.00069 -0.00070 1.98644 A22 0.98580 0.00644 0.00000 0.00878 0.00878 0.99458 D1 -2.84814 -0.00008 0.00000 -0.03110 -0.03111 -2.87925 D2 0.64578 -0.00037 0.00000 -0.02654 -0.02655 0.61923 D3 -0.30066 -0.00007 0.00000 -0.01843 -0.01842 -0.31908 D4 -3.08993 -0.00036 0.00000 -0.01387 -0.01386 -3.10379 D5 3.08027 0.00152 0.00000 0.02345 0.02345 3.10371 D6 -0.64791 0.00033 0.00000 0.02655 0.02655 -0.62136 D7 1.60562 0.00081 0.00000 0.01214 0.01214 1.61776 D8 0.29101 0.00116 0.00000 0.02814 0.02814 0.31915 D9 2.84602 -0.00002 0.00000 0.03125 0.03124 2.87726 D10 -1.18364 0.00045 0.00000 0.01683 0.01684 -1.16680 D11 -2.03253 -0.00046 0.00000 0.00933 0.00930 -2.02324 D12 2.17429 0.00015 0.00000 0.00845 0.00844 2.18273 D13 0.16815 0.00011 0.00000 -0.00032 -0.00027 0.16788 D14 -2.86496 0.00031 0.00000 -0.01206 -0.01207 -2.87703 D15 0.63227 -0.00035 0.00000 -0.01038 -0.01038 0.62189 D16 -0.31987 0.00029 0.00000 0.00260 0.00260 -0.31727 D17 -3.10583 -0.00037 0.00000 0.00429 0.00429 -3.10153 D18 3.09378 0.00197 0.00000 0.00153 0.00153 3.09531 D19 -0.63660 0.00049 0.00000 0.00514 0.00514 -0.63146 D20 0.30810 0.00120 0.00000 0.00291 0.00291 0.31101 D21 2.86090 -0.00029 0.00000 0.00653 0.00653 2.86743 D22 1.87693 0.00397 0.00000 -0.00058 -0.00058 1.87635 D23 -1.82476 0.00212 0.00000 0.00260 0.00260 -1.82217 Item Value Threshold Converged? Maximum Force 0.006445 0.000450 NO RMS Force 0.001200 0.000300 NO Maximum Displacement 0.046521 0.001800 NO RMS Displacement 0.011244 0.001200 NO Predicted change in Energy=-9.874945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975829 -0.549334 3.819980 2 1 0 -3.006990 -1.582399 3.527087 3 1 0 -2.051435 -0.055401 3.576799 4 6 0 -4.154757 0.184937 3.816157 5 1 0 -4.084924 1.257304 3.867774 6 6 0 -5.358571 -0.412022 4.169048 7 1 0 -6.251163 0.188396 4.191694 8 1 0 -5.531230 -1.436352 3.895523 9 6 0 -2.705413 -0.884388 5.794333 10 1 0 -2.535889 0.141224 6.065325 11 1 0 -1.811286 -1.482452 5.771619 12 6 0 -3.907719 -1.482708 6.148983 13 1 0 -3.974285 -2.555460 6.100433 14 6 0 -5.089513 -0.752250 6.142957 15 1 0 -6.011737 -1.253240 6.380621 16 1 0 -5.066255 0.278740 6.442965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074235 0.000000 3 H 1.075924 1.802021 0.000000 4 C 1.388899 2.127065 2.130497 0.000000 5 H 2.120452 3.056455 2.437814 1.075877 0.000000 6 C 2.412086 2.704039 3.378622 1.389266 2.121224 7 H 3.377903 3.755273 4.251500 2.129779 2.437228 8 H 2.706027 2.555164 3.757338 2.128275 3.057507 9 C 2.020756 2.391353 2.456087 2.675301 3.193983 10 H 2.389977 3.104104 2.542856 2.771534 2.911078 11 H 2.456780 2.545118 2.628951 3.477913 4.037365 12 C 2.676538 2.774092 3.478380 2.878219 3.569731 13 H 3.197174 2.916268 4.039353 3.572151 4.419748 14 C 3.147230 3.445116 4.037411 2.676955 3.197493 15 H 4.033497 4.156863 4.998023 3.477529 4.041019 16 H 3.454799 4.025762 4.173212 2.782041 2.924416 6 7 8 9 10 6 C 0.000000 7 H 1.075981 0.000000 8 H 1.074187 1.801617 0.000000 9 C 3.147051 4.036294 3.448969 0.000000 10 H 3.445211 4.161247 4.021051 1.074269 0.000000 11 H 4.036989 5.000040 4.166515 1.075945 1.802120 12 C 2.677961 3.480703 2.777772 1.388994 2.127456 13 H 3.200128 4.044280 2.922005 2.120428 3.056520 14 C 2.021006 2.457982 2.390413 2.413076 2.706532 15 H 2.454654 2.631927 2.537741 3.378101 3.758385 16 H 2.394431 2.545661 3.105995 2.710566 2.562084 11 12 13 14 15 11 H 0.000000 12 C 2.130126 0.000000 13 H 2.436807 1.075911 0.000000 14 C 3.379032 1.389331 2.120639 0.000000 15 H 4.250554 2.129132 2.434234 1.076091 0.000000 16 H 3.761293 2.128692 3.056537 1.074005 1.801329 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 -0.978993 -1.204413 0.258423 2 1 0 -0.822082 -1.273797 1.318869 3 1 0 -1.302896 -2.124775 -0.195045 4 6 0 -1.411669 0.001316 -0.278279 5 1 0 -1.798937 0.000155 -1.282038 6 6 0 -0.976149 1.207670 0.255661 7 1 0 -1.298940 2.126719 -0.201385 8 1 0 -0.820541 1.281365 1.315960 9 6 0 0.974727 -1.207787 -0.257739 10 1 0 0.815961 -1.278673 -1.317844 11 1 0 1.296653 -2.128228 0.197024 12 6 0 1.412561 -0.002746 0.276568 13 1 0 1.803115 -0.004397 1.279089 14 6 0 0.979153 1.205284 -0.255469 15 1 0 1.301202 2.122313 0.206390 16 1 0 0.828684 1.283379 -1.316009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896606 4.0350879 2.4719278 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7717100630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999484 0.000299 0.001092 -0.032088 Ang= 3.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619314706 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020690 -0.000214355 0.000152026 2 1 0.000033282 0.000093909 -0.000245295 3 1 -0.000014463 0.000016630 -0.000044287 4 6 0.000010117 -0.000072981 -0.000052021 5 1 -0.000120004 0.000010583 -0.000265818 6 6 0.000079913 0.000176516 0.000410149 7 1 -0.000038346 -0.000055769 0.000075818 8 1 0.000085743 0.000064824 -0.000301253 9 6 -0.000033453 0.000261205 0.000066174 10 1 0.000088936 -0.000125204 0.000250921 11 1 0.000027637 0.000037236 0.000068746 12 6 -0.000031078 -0.000134760 -0.000189414 13 1 0.000019860 0.000002904 0.000073921 14 6 -0.000342178 -0.000376093 -0.000152636 15 1 0.000037251 0.000126627 0.000264362 16 1 0.000176093 0.000188726 -0.000111393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410149 RMS 0.000160074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000891418 RMS 0.000257706 Search for a saddle point. Step number 40 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21765 0.01466 0.01716 0.02392 0.03010 Eigenvalues --- 0.03611 0.03725 0.04019 0.05366 0.05839 Eigenvalues --- 0.07047 0.09327 0.09725 0.11115 0.11740 Eigenvalues --- 0.13171 0.13771 0.14552 0.14811 0.15209 Eigenvalues --- 0.16517 0.17223 0.18762 0.25607 0.33695 Eigenvalues --- 0.38392 0.38829 0.39222 0.39516 0.39969 Eigenvalues --- 0.40231 0.40331 0.40400 0.40572 0.41047 Eigenvalues --- 0.42529 0.49271 0.54380 0.65096 0.97009 Eigenvalues --- 1.64333 3.30039 Eigenvectors required to have negative eigenvalues: A22 D22 R8 R3 R11 1 0.33510 -0.31657 0.26837 0.25470 0.24911 D3 R5 D15 R13 D4 1 -0.21520 -0.21166 0.19713 -0.19573 -0.18075 RFO step: Lambda0=1.901204440D-07 Lambda=-1.46497930D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00350010 RMS(Int)= 0.00000894 Iteration 2 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 -0.00002 0.00000 0.00007 0.00007 2.03008 R2 2.03320 0.00001 0.00000 0.00013 0.00013 2.03333 R3 2.62464 0.00009 0.00000 0.00047 0.00047 2.62511 R4 2.03311 -0.00001 0.00000 -0.00004 -0.00004 2.03307 R5 2.62533 -0.00002 0.00000 0.00011 0.00011 2.62544 R6 2.03331 0.00000 0.00000 0.00004 0.00004 2.03335 R7 2.02992 0.00000 0.00000 0.00006 0.00006 2.02998 R8 4.52482 0.00024 0.00000 -0.00312 -0.00312 4.52170 R9 2.03008 -0.00004 0.00000 -0.00001 -0.00001 2.03007 R10 2.03324 0.00000 0.00000 0.00010 0.00010 2.03334 R11 2.62482 0.00005 0.00000 0.00051 0.00051 2.62533 R12 2.03318 -0.00001 0.00000 -0.00009 -0.00009 2.03309 R13 2.62546 0.00004 0.00000 0.00006 0.00006 2.62552 R14 2.03352 -0.00003 0.00000 -0.00015 -0.00015 2.03337 R15 2.02957 0.00010 0.00000 0.00019 0.00019 2.02977 A1 1.98754 -0.00002 0.00000 -0.00075 -0.00075 1.98679 A2 2.07492 -0.00004 0.00000 0.00019 0.00019 2.07511 A3 2.07825 -0.00007 0.00000 -0.00094 -0.00094 2.07731 A4 2.06204 0.00007 0.00000 0.00083 0.00082 2.06286 A5 2.10325 0.00012 0.00000 0.00062 0.00062 2.10387 A6 2.06275 -0.00013 0.00000 -0.00031 -0.00031 2.06244 A7 2.07646 0.00000 0.00000 -0.00044 -0.00044 2.07603 A8 2.07641 -0.00033 0.00000 -0.00081 -0.00081 2.07561 A9 1.58228 0.00089 0.00000 -0.00222 -0.00222 1.58006 A10 1.98683 0.00008 0.00000 -0.00014 -0.00014 1.98669 A11 1.49102 -0.00046 0.00000 0.00186 0.00186 1.49288 A12 2.13713 -0.00003 0.00000 0.00296 0.00296 2.14009 A13 1.98762 -0.00006 0.00000 -0.00078 -0.00078 1.98685 A14 2.07537 -0.00010 0.00000 -0.00053 -0.00053 2.07483 A15 2.07748 0.00000 0.00000 -0.00057 -0.00057 2.07691 A16 2.06182 0.00013 0.00000 0.00071 0.00071 2.06252 A17 2.10448 -0.00002 0.00000 -0.00102 -0.00102 2.10346 A18 2.06167 -0.00002 0.00000 0.00127 0.00127 2.06294 A19 2.07517 0.00005 0.00000 0.00186 0.00186 2.07703 A20 2.07724 -0.00043 0.00000 -0.00330 -0.00330 2.07394 A21 1.98644 0.00020 0.00000 0.00035 0.00034 1.98679 A22 0.99458 0.00065 0.00000 0.00127 0.00127 0.99585 D1 -2.87925 0.00031 0.00000 0.00845 0.00845 -2.87080 D2 0.61923 0.00015 0.00000 0.00495 0.00495 0.62418 D3 -0.31908 0.00005 0.00000 0.00543 0.00544 -0.31365 D4 -3.10379 -0.00011 0.00000 0.00194 0.00193 -3.10185 D5 3.10371 0.00027 0.00000 -0.00136 -0.00136 3.10236 D6 -0.62136 -0.00016 0.00000 -0.00395 -0.00395 -0.62531 D7 1.61776 0.00030 0.00000 -0.00227 -0.00227 1.61549 D8 0.31915 0.00008 0.00000 -0.00508 -0.00508 0.31407 D9 2.87726 -0.00035 0.00000 -0.00768 -0.00768 2.86958 D10 -1.16680 0.00011 0.00000 -0.00599 -0.00599 -1.17280 D11 -2.02324 -0.00031 0.00000 -0.00539 -0.00539 -2.02863 D12 2.18273 -0.00025 0.00000 -0.00509 -0.00508 2.17765 D13 0.16788 -0.00003 0.00000 -0.00679 -0.00680 0.16108 D14 -2.87703 0.00038 0.00000 0.00622 0.00622 -2.87081 D15 0.62189 0.00010 0.00000 0.00295 0.00295 0.62484 D16 -0.31727 0.00008 0.00000 0.00251 0.00251 -0.31476 D17 -3.10153 -0.00020 0.00000 -0.00077 -0.00077 -3.10230 D18 3.09531 0.00062 0.00000 0.00695 0.00695 3.10227 D19 -0.63146 0.00035 0.00000 0.00506 0.00506 -0.62640 D20 0.31101 0.00031 0.00000 0.00379 0.00379 0.31480 D21 2.86743 0.00004 0.00000 0.00190 0.00189 2.86932 D22 1.87635 0.00069 0.00000 -0.00249 -0.00249 1.87385 D23 -1.82217 0.00040 0.00000 -0.00373 -0.00373 -1.82589 Item Value Threshold Converged? Maximum Force 0.000891 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.010588 0.001800 NO RMS Displacement 0.003497 0.001200 NO Predicted change in Energy=-7.227951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975224 -0.547839 3.820778 2 1 0 -3.003723 -1.580235 3.525140 3 1 0 -2.051775 -0.051529 3.578554 4 6 0 -4.155523 0.184694 3.815603 5 1 0 -4.088175 1.257427 3.862171 6 6 0 -5.358904 -0.412878 4.169152 7 1 0 -6.251643 0.187364 4.191601 8 1 0 -5.531186 -1.436790 3.893715 9 6 0 -2.706038 -0.885701 5.794333 10 1 0 -2.535719 0.138739 6.069214 11 1 0 -1.812169 -1.484246 5.771666 12 6 0 -3.908648 -1.484374 6.148427 13 1 0 -3.975153 -2.557167 6.101754 14 6 0 -5.089637 -0.752547 6.142987 15 1 0 -6.012534 -1.249545 6.386013 16 1 0 -5.060946 0.279223 6.440189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074270 0.000000 3 H 1.075990 1.801666 0.000000 4 C 1.389149 2.127437 2.130199 0.000000 5 H 2.121170 3.056461 2.437361 1.075854 0.000000 6 C 2.412780 2.706355 3.378829 1.389323 2.121064 7 H 3.378306 3.757335 4.251092 2.129578 2.436012 8 H 2.707119 2.558221 3.758268 2.127854 3.056482 9 C 2.020279 2.391700 2.456335 2.676214 3.199461 10 H 2.391656 3.105836 2.544365 2.775723 2.921065 11 H 2.456730 2.544778 2.630557 3.478916 4.042666 12 C 2.676999 2.776638 3.479263 2.879028 3.574447 13 H 3.200016 2.921817 4.042789 3.574468 4.424888 14 C 3.147268 3.448076 4.036873 2.677257 3.200788 15 H 4.037087 4.164961 5.000468 3.480308 4.044484 16 H 3.448997 4.023340 4.165748 2.777981 2.923926 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074217 1.801574 0.000000 9 C 3.146819 4.036277 3.449276 0.000000 10 H 3.447447 4.163638 4.023420 1.074266 0.000000 11 H 4.036733 4.999982 4.166538 1.075998 1.801705 12 C 2.677476 3.480446 2.778241 1.389266 2.127370 13 H 3.201201 4.045187 2.924366 2.121074 3.056295 14 C 2.020867 2.457966 2.392149 2.412640 2.705980 15 H 2.457990 2.633880 2.545252 3.378665 3.757118 16 H 2.392779 2.546045 3.106502 2.705507 2.556194 11 12 13 14 15 11 H 0.000000 12 C 2.130064 0.000000 13 H 2.436928 1.075865 0.000000 14 C 3.378618 1.389365 2.121420 0.000000 15 H 4.251538 2.130241 2.437539 1.076015 0.000000 16 H 3.756501 2.126780 3.055911 1.074106 1.801551 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 -0.979063 -1.204737 0.257112 2 1 0 -0.824081 -1.276939 1.317689 3 1 0 -1.303645 -2.123904 -0.198447 4 6 0 -1.412385 0.002055 -0.277323 5 1 0 -1.805171 0.002548 -1.278912 6 6 0 -0.975396 1.208040 0.256397 7 1 0 -1.298327 2.127184 -0.200403 8 1 0 -0.821069 1.281281 1.316944 9 6 0 0.974685 -1.207742 -0.257075 10 1 0 0.819428 -1.279093 -1.317665 11 1 0 1.296842 -2.127940 0.198144 12 6 0 1.412704 -0.002504 0.277342 13 1 0 1.805510 -0.003847 1.278934 14 6 0 0.979360 1.204893 -0.256268 15 1 0 1.305010 2.123590 0.199533 16 1 0 0.826071 1.277092 -1.316925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900612 4.0334025 2.4711128 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7487990930 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 -0.000127 0.000101 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321758 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017646 -0.000113258 0.000115061 2 1 -0.000007788 0.000047474 -0.000041612 3 1 -0.000028631 -0.000002473 -0.000071487 4 6 -0.000101493 0.000012255 -0.000113462 5 1 0.000027542 -0.000004286 0.000045874 6 6 0.000063458 0.000070270 0.000061094 7 1 -0.000046292 -0.000063954 0.000031482 8 1 0.000048165 -0.000001828 -0.000027835 9 6 -0.000031071 0.000043913 0.000053132 10 1 0.000023679 -0.000038234 0.000028505 11 1 0.000010456 0.000030454 0.000035572 12 6 -0.000053958 -0.000084108 -0.000051646 13 1 -0.000024805 0.000005061 -0.000037630 14 6 0.000169482 -0.000052627 0.000026242 15 1 0.000012188 0.000024022 -0.000019350 16 1 -0.000078577 0.000127319 -0.000033940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169482 RMS 0.000059155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227096 RMS 0.000074427 Search for a saddle point. Step number 41 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.21565 0.01266 0.01866 0.02118 0.02737 Eigenvalues --- 0.03432 0.03818 0.04060 0.05368 0.05878 Eigenvalues --- 0.07158 0.09243 0.09798 0.11095 0.11607 Eigenvalues --- 0.13201 0.13861 0.14518 0.14756 0.15251 Eigenvalues --- 0.16486 0.17189 0.18792 0.25723 0.33735 Eigenvalues --- 0.38377 0.38753 0.39211 0.39518 0.39961 Eigenvalues --- 0.40232 0.40321 0.40398 0.40572 0.40945 Eigenvalues --- 0.42477 0.49235 0.54532 0.64691 0.97036 Eigenvalues --- 1.64403 3.30438 Eigenvectors required to have negative eigenvalues: A22 D22 R8 R3 R11 1 -0.33789 0.31260 -0.25969 -0.25513 -0.24991 D3 R5 D15 R13 D4 1 0.21856 0.21180 -0.19574 0.19417 0.18196 RFO step: Lambda0=2.622342438D-08 Lambda=-8.50585098D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091716 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03008 -0.00003 0.00000 -0.00008 -0.00008 2.02999 R2 2.03333 -0.00001 0.00000 -0.00002 -0.00002 2.03330 R3 2.62511 0.00002 0.00000 0.00008 0.00008 2.62520 R4 2.03307 0.00000 0.00000 -0.00003 -0.00003 2.03304 R5 2.62544 -0.00009 0.00000 -0.00018 -0.00018 2.62525 R6 2.03335 0.00000 0.00000 0.00001 0.00001 2.03335 R7 2.02998 0.00000 0.00000 0.00002 0.00002 2.02999 R8 4.52170 0.00002 0.00000 -0.00034 -0.00034 4.52136 R9 2.03007 -0.00003 0.00000 -0.00003 -0.00003 2.03004 R10 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R11 2.62533 -0.00001 0.00000 0.00002 0.00002 2.62536 R12 2.03309 0.00000 0.00000 -0.00002 -0.00002 2.03307 R13 2.62552 -0.00004 0.00000 -0.00021 -0.00021 2.62530 R14 2.03337 -0.00003 0.00000 -0.00005 -0.00005 2.03333 R15 2.02977 0.00006 0.00000 0.00026 0.00026 2.03003 A1 1.98679 0.00001 0.00000 0.00000 0.00000 1.98678 A2 2.07511 -0.00003 0.00000 -0.00030 -0.00030 2.07481 A3 2.07731 -0.00004 0.00000 -0.00012 -0.00012 2.07719 A4 2.06286 0.00003 0.00000 0.00014 0.00014 2.06300 A5 2.10387 -0.00009 0.00000 -0.00048 -0.00048 2.10339 A6 2.06244 0.00006 0.00000 0.00029 0.00029 2.06273 A7 2.07603 0.00009 0.00000 0.00052 0.00052 2.07655 A8 2.07561 -0.00011 0.00000 -0.00027 -0.00027 2.07534 A9 1.58006 0.00020 0.00000 -0.00099 -0.00099 1.57906 A10 1.98669 0.00000 0.00000 -0.00017 -0.00017 1.98652 A11 1.49288 -0.00012 0.00000 0.00006 0.00006 1.49294 A12 2.14009 -0.00001 0.00000 0.00100 0.00100 2.14108 A13 1.98685 -0.00003 0.00000 -0.00004 -0.00004 1.98680 A14 2.07483 -0.00001 0.00000 -0.00002 -0.00002 2.07482 A15 2.07691 0.00001 0.00000 0.00009 0.00009 2.07699 A16 2.06252 0.00005 0.00000 0.00018 0.00018 2.06270 A17 2.10346 0.00001 0.00000 -0.00019 -0.00019 2.10328 A18 2.06294 -0.00003 0.00000 -0.00004 -0.00004 2.06290 A19 2.07703 -0.00008 0.00000 0.00012 0.00012 2.07715 A20 2.07394 0.00008 0.00000 0.00052 0.00052 2.07446 A21 1.98679 0.00002 0.00000 -0.00022 -0.00022 1.98657 A22 0.99585 -0.00012 0.00000 0.00004 0.00004 0.99589 D1 -2.87080 0.00005 0.00000 -0.00029 -0.00029 -2.87109 D2 0.62418 0.00004 0.00000 -0.00019 -0.00019 0.62399 D3 -0.31365 -0.00006 0.00000 -0.00106 -0.00106 -0.31471 D4 -3.10185 -0.00007 0.00000 -0.00097 -0.00097 -3.10282 D5 3.10236 0.00005 0.00000 0.00037 0.00037 3.10272 D6 -0.62531 0.00000 0.00000 0.00046 0.00046 -0.62485 D7 1.61549 0.00008 0.00000 0.00086 0.00086 1.61636 D8 0.31407 0.00004 0.00000 0.00049 0.00049 0.31456 D9 2.86958 -0.00001 0.00000 0.00059 0.00059 2.87018 D10 -1.17280 0.00007 0.00000 0.00099 0.00099 -1.17180 D11 -2.02863 -0.00002 0.00000 -0.00077 -0.00077 -2.02940 D12 2.17765 -0.00009 0.00000 -0.00137 -0.00137 2.17628 D13 0.16108 0.00000 0.00000 -0.00143 -0.00143 0.15965 D14 -2.87081 0.00006 0.00000 -0.00021 -0.00021 -2.87101 D15 0.62484 0.00001 0.00000 -0.00006 -0.00006 0.62478 D16 -0.31476 0.00000 0.00000 -0.00017 -0.00017 -0.31493 D17 -3.10230 -0.00006 0.00000 -0.00003 -0.00003 -3.10233 D18 3.10227 0.00012 0.00000 0.00067 0.00067 3.10293 D19 -0.62640 0.00015 0.00000 0.00136 0.00136 -0.62504 D20 0.31480 0.00005 0.00000 0.00077 0.00077 0.31558 D21 2.86932 0.00008 0.00000 0.00147 0.00147 2.87079 D22 1.87385 0.00023 0.00000 -0.00047 -0.00047 1.87339 D23 -1.82589 0.00022 0.00000 0.00029 0.00029 -1.82561 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.003072 0.001800 NO RMS Displacement 0.000917 0.001200 YES Predicted change in Energy=-4.121550D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975305 -0.547662 3.821212 2 1 0 -3.004014 -1.579897 3.525197 3 1 0 -2.052014 -0.051280 3.578582 4 6 0 -4.155681 0.184833 3.816078 5 1 0 -4.088557 1.257539 3.863272 6 6 0 -5.358721 -0.413513 4.169096 7 1 0 -6.252127 0.185738 4.191576 8 1 0 -5.530005 -1.437509 3.893314 9 6 0 -2.705995 -0.885920 5.794289 10 1 0 -2.535337 0.138326 6.069615 11 1 0 -1.812301 -1.484692 5.771308 12 6 0 -3.908823 -1.484332 6.148130 13 1 0 -3.975947 -2.557049 6.100870 14 6 0 -5.089320 -0.751925 6.142996 15 1 0 -6.012448 -1.248273 6.386362 16 1 0 -5.060402 0.280213 6.439402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074225 0.000000 3 H 1.075979 1.801617 0.000000 4 C 1.389194 2.127256 2.130156 0.000000 5 H 2.121284 3.056398 2.437532 1.075839 0.000000 6 C 2.412403 2.705494 3.378495 1.389225 2.121146 7 H 3.378255 3.756563 4.251222 2.129809 2.436714 8 H 2.706200 2.556641 3.757273 2.127610 3.056461 9 C 2.019896 2.391484 2.456354 2.676083 3.199175 10 H 2.391541 3.105803 2.544563 2.775988 2.921144 11 H 2.456315 2.544457 2.630624 3.478745 4.042496 12 C 2.676444 2.776254 3.479074 2.878457 3.573617 13 H 3.199338 2.921227 4.042565 3.573583 4.423868 14 C 3.146659 3.447740 4.036378 2.676517 3.199471 15 H 4.036717 4.164962 5.000145 3.479617 4.043072 16 H 3.447887 4.022602 4.164682 2.776589 2.921659 6 7 8 9 10 6 C 0.000000 7 H 1.076003 0.000000 8 H 1.074226 1.801486 0.000000 9 C 3.146645 4.036359 3.448620 0.000000 10 H 3.447897 4.164590 4.023379 1.074249 0.000000 11 H 4.036286 4.999795 4.165382 1.075986 1.801654 12 C 2.676832 3.479699 2.777519 1.389279 2.127358 13 H 3.199775 4.043424 2.922630 2.121188 3.056368 14 C 2.020738 2.457514 2.392760 2.412424 2.705691 15 H 2.457733 2.632664 2.546340 3.378532 3.756766 16 H 2.392601 2.545949 3.107034 2.705415 2.555940 11 12 13 14 15 11 H 0.000000 12 C 2.130118 0.000000 13 H 2.437196 1.075854 0.000000 14 C 3.378455 1.389251 2.121285 0.000000 15 H 4.251520 2.130191 2.437568 1.075990 0.000000 16 H 3.756515 2.127109 3.056257 1.074245 1.801521 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 -0.976684 -1.206309 0.256761 2 1 0 -0.822095 -1.278053 1.317381 3 1 0 -1.300011 -2.125957 -0.198692 4 6 0 -1.412055 -0.000218 -0.277707 5 1 0 -1.804202 -0.000130 -1.279530 6 6 0 -0.977374 1.206094 0.256907 7 1 0 -1.301532 2.125264 -0.198976 8 1 0 -0.823437 1.278588 1.317571 9 6 0 0.976855 -1.206073 -0.256719 10 1 0 0.822335 -1.278001 -1.317361 11 1 0 1.300394 -2.125574 0.198897 12 6 0 1.412330 0.000144 0.277600 13 1 0 1.804422 0.000046 1.279461 14 6 0 0.976983 1.206351 -0.256775 15 1 0 1.300979 2.125946 0.198335 16 1 0 0.822810 1.277939 -1.317486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905331 4.0346330 2.4719555 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7686829400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000041 -0.000887 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322216 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042217 -0.000050733 0.000104037 2 1 0.000007092 0.000010780 -0.000060808 3 1 -0.000003417 -0.000006102 -0.000041623 4 6 -0.000106514 0.000005101 -0.000173430 5 1 0.000018026 0.000000792 0.000029139 6 6 -0.000002921 0.000123757 0.000009517 7 1 -0.000020950 -0.000030874 0.000018349 8 1 0.000044083 -0.000010437 0.000017648 9 6 -0.000004404 0.000031704 -0.000048813 10 1 0.000021610 -0.000027032 0.000043900 11 1 0.000014978 0.000018613 0.000046906 12 6 -0.000042977 -0.000053570 0.000057640 13 1 -0.000011560 0.000001359 -0.000009805 14 6 0.000079346 -0.000020078 0.000060423 15 1 -0.000002956 -0.000000566 -0.000024790 16 1 -0.000031654 0.000007284 -0.000028289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173430 RMS 0.000048597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279927 RMS 0.000076552 Search for a saddle point. Step number 42 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.21850 0.01263 0.01792 0.02155 0.02630 Eigenvalues --- 0.03455 0.03742 0.04229 0.05461 0.05924 Eigenvalues --- 0.07185 0.09434 0.10023 0.11018 0.11447 Eigenvalues --- 0.13208 0.13840 0.14365 0.14739 0.15351 Eigenvalues --- 0.16507 0.17161 0.18688 0.25804 0.33713 Eigenvalues --- 0.38353 0.38642 0.39191 0.39485 0.39962 Eigenvalues --- 0.40227 0.40317 0.40397 0.40569 0.40898 Eigenvalues --- 0.42478 0.49258 0.54481 0.63957 0.97037 Eigenvalues --- 1.64221 3.30908 Eigenvectors required to have negative eigenvalues: A22 D22 R8 R3 R11 1 -0.34227 0.31522 -0.25769 -0.25563 -0.25055 D3 R5 D15 R13 D16 1 0.22140 0.21070 -0.19903 0.19438 0.18108 RFO step: Lambda0=1.464231875D-09 Lambda=-2.61722302D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034231 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R2 2.03330 0.00000 0.00000 0.00001 0.00001 2.03332 R3 2.62520 0.00006 0.00000 0.00004 0.00004 2.62524 R4 2.03304 0.00000 0.00000 0.00001 0.00001 2.03305 R5 2.62525 -0.00002 0.00000 0.00008 0.00008 2.62533 R6 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 R7 2.02999 0.00000 0.00000 0.00001 0.00001 2.03001 R8 4.52136 0.00008 0.00000 -0.00078 -0.00078 4.52058 R9 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R10 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R11 2.62536 0.00003 0.00000 -0.00002 -0.00002 2.62534 R12 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R13 2.62530 0.00000 0.00000 -0.00001 -0.00001 2.62529 R14 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 R15 2.03003 0.00001 0.00000 0.00001 0.00001 2.03004 A1 1.98678 -0.00001 0.00000 -0.00019 -0.00019 1.98660 A2 2.07481 -0.00002 0.00000 0.00009 0.00009 2.07490 A3 2.07719 -0.00001 0.00000 0.00007 0.00007 2.07725 A4 2.06300 0.00000 0.00000 -0.00013 -0.00013 2.06287 A5 2.10339 -0.00001 0.00000 -0.00010 -0.00010 2.10329 A6 2.06273 0.00001 0.00000 -0.00004 -0.00004 2.06269 A7 2.07655 0.00002 0.00000 0.00022 0.00022 2.07676 A8 2.07534 -0.00008 0.00000 -0.00030 -0.00030 2.07504 A9 1.57906 0.00028 0.00000 0.00002 0.00002 1.57908 A10 1.98652 0.00002 0.00000 -0.00003 -0.00003 1.98650 A11 1.49294 -0.00012 0.00000 0.00002 0.00002 1.49296 A12 2.14108 -0.00009 0.00000 0.00026 0.00026 2.14135 A13 1.98680 -0.00002 0.00000 -0.00012 -0.00012 1.98668 A14 2.07482 -0.00002 0.00000 -0.00005 -0.00005 2.07477 A15 2.07699 0.00000 0.00000 0.00008 0.00008 2.07708 A16 2.06270 0.00001 0.00000 0.00007 0.00007 2.06278 A17 2.10328 0.00003 0.00000 -0.00014 -0.00014 2.10314 A18 2.06290 -0.00003 0.00000 -0.00001 -0.00001 2.06289 A19 2.07715 -0.00006 0.00000 0.00011 0.00011 2.07725 A20 2.07446 -0.00002 0.00000 0.00008 0.00008 2.07454 A21 1.98657 0.00005 0.00000 0.00000 0.00000 1.98657 A22 0.99589 0.00025 0.00000 0.00023 0.00023 0.99612 D1 -2.87109 0.00005 0.00000 -0.00037 -0.00037 -2.87146 D2 0.62399 0.00005 0.00000 0.00049 0.00049 0.62447 D3 -0.31471 -0.00003 0.00000 -0.00049 -0.00049 -0.31520 D4 -3.10282 -0.00004 0.00000 0.00037 0.00037 -3.10245 D5 3.10272 0.00005 0.00000 0.00002 0.00002 3.10274 D6 -0.62485 -0.00001 0.00000 -0.00021 -0.00021 -0.62505 D7 1.61636 0.00004 0.00000 -0.00001 -0.00001 1.61635 D8 0.31456 0.00005 0.00000 0.00089 0.00089 0.31545 D9 2.87018 -0.00001 0.00000 0.00067 0.00067 2.87084 D10 -1.17180 0.00004 0.00000 0.00086 0.00086 -1.17094 D11 -2.02940 -0.00008 0.00000 -0.00034 -0.00034 -2.02974 D12 2.17628 -0.00008 0.00000 -0.00056 -0.00056 2.17572 D13 0.15965 0.00000 0.00000 -0.00060 -0.00060 0.15906 D14 -2.87101 0.00006 0.00000 -0.00015 -0.00015 -2.87117 D15 0.62478 0.00002 0.00000 0.00007 0.00007 0.62485 D16 -0.31493 -0.00002 0.00000 -0.00035 -0.00035 -0.31529 D17 -3.10233 -0.00006 0.00000 -0.00013 -0.00013 -3.10245 D18 3.10293 0.00009 0.00000 0.00012 0.00012 3.10305 D19 -0.62504 0.00006 0.00000 0.00045 0.00045 -0.62459 D20 0.31558 0.00005 0.00000 0.00033 0.00033 0.31591 D21 2.87079 0.00001 0.00000 0.00066 0.00066 2.87145 D22 1.87339 0.00026 0.00000 -0.00006 -0.00006 1.87332 D23 -1.82561 0.00020 0.00000 0.00029 0.00029 -1.82532 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.000908 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-1.301262D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R5 R(4,6) 1.3892 -DE/DX = 0.0 ! ! R6 R(6,7) 1.076 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,16) 2.3926 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R10 R(9,11) 1.076 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R14 R(14,15) 1.076 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8343 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8778 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0141 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.2012 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.5152 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1859 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.9773 -DE/DX = 0.0 ! ! A8 A(4,6,8) 118.9082 -DE/DX = -0.0001 ! ! A9 A(4,6,16) 90.4737 -DE/DX = 0.0003 ! ! A10 A(7,6,8) 113.8194 -DE/DX = 0.0 ! ! A11 A(7,6,16) 85.5392 -DE/DX = -0.0001 ! ! A12 A(8,6,16) 122.675 -DE/DX = -0.0001 ! ! A13 A(10,9,11) 113.8353 -DE/DX = 0.0 ! ! A14 A(10,9,12) 118.8784 -DE/DX = 0.0 ! ! A15 A(11,9,12) 119.0029 -DE/DX = 0.0 ! ! A16 A(9,12,13) 118.1843 -DE/DX = 0.0 ! ! A17 A(9,12,14) 120.5089 -DE/DX = 0.0 ! ! A18 A(13,12,14) 118.1955 -DE/DX = 0.0 ! ! A19 A(12,14,15) 119.0117 -DE/DX = -0.0001 ! ! A20 A(12,14,16) 118.8578 -DE/DX = 0.0 ! ! A21 A(15,14,16) 113.8223 -DE/DX = 0.0001 ! ! A22 A(6,16,14) 57.0604 -DE/DX = 0.0002 ! ! D1 D(2,1,4,5) -164.5013 -DE/DX = 0.0001 ! ! D2 D(2,1,4,6) 35.7518 -DE/DX = 0.0001 ! ! D3 D(3,1,4,5) -18.0315 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7784 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 177.7729 -DE/DX = 0.0001 ! ! D6 D(1,4,6,8) -35.8011 -DE/DX = 0.0 ! ! D7 D(1,4,6,16) 92.6105 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 18.023 -DE/DX = 0.0001 ! ! D9 D(5,4,6,8) 164.449 -DE/DX = 0.0 ! ! D10 D(5,4,6,16) -67.1394 -DE/DX = 0.0 ! ! D11 D(4,6,16,14) -116.2759 -DE/DX = -0.0001 ! ! D12 D(7,6,16,14) 124.6916 -DE/DX = -0.0001 ! ! D13 D(8,6,16,14) 9.1475 -DE/DX = 0.0 ! ! D14 D(10,9,12,13) -164.4969 -DE/DX = 0.0001 ! ! D15 D(10,9,12,14) 35.7972 -DE/DX = 0.0 ! ! D16 D(11,9,12,13) -18.0443 -DE/DX = 0.0 ! ! D17 D(11,9,12,14) -177.7503 -DE/DX = -0.0001 ! ! D18 D(9,12,14,15) 177.7849 -DE/DX = 0.0001 ! ! D19 D(9,12,14,16) -35.8121 -DE/DX = 0.0001 ! ! D20 D(13,12,14,15) 18.0812 -DE/DX = 0.0 ! ! D21 D(13,12,14,16) 164.4842 -DE/DX = 0.0 ! ! D22 D(12,14,16,6) 107.3371 -DE/DX = 0.0003 ! ! D23 D(15,14,16,6) -104.5996 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975305 -0.547662 3.821212 2 1 0 -3.004014 -1.579897 3.525197 3 1 0 -2.052014 -0.051280 3.578582 4 6 0 -4.155681 0.184833 3.816078 5 1 0 -4.088557 1.257539 3.863272 6 6 0 -5.358721 -0.413513 4.169096 7 1 0 -6.252127 0.185738 4.191576 8 1 0 -5.530005 -1.437509 3.893314 9 6 0 -2.705995 -0.885920 5.794289 10 1 0 -2.535337 0.138326 6.069615 11 1 0 -1.812301 -1.484692 5.771308 12 6 0 -3.908823 -1.484332 6.148130 13 1 0 -3.975947 -2.557049 6.100870 14 6 0 -5.089320 -0.751925 6.142996 15 1 0 -6.012448 -1.248273 6.386362 16 1 0 -5.060402 0.280213 6.439402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074225 0.000000 3 H 1.075979 1.801617 0.000000 4 C 1.389194 2.127256 2.130156 0.000000 5 H 2.121284 3.056398 2.437532 1.075839 0.000000 6 C 2.412403 2.705494 3.378495 1.389225 2.121146 7 H 3.378255 3.756563 4.251222 2.129809 2.436714 8 H 2.706200 2.556641 3.757273 2.127610 3.056461 9 C 2.019896 2.391484 2.456354 2.676083 3.199175 10 H 2.391541 3.105803 2.544563 2.775988 2.921144 11 H 2.456315 2.544457 2.630624 3.478745 4.042496 12 C 2.676444 2.776254 3.479074 2.878457 3.573617 13 H 3.199338 2.921227 4.042565 3.573583 4.423868 14 C 3.146659 3.447740 4.036378 2.676517 3.199471 15 H 4.036717 4.164962 5.000145 3.479617 4.043072 16 H 3.447887 4.022602 4.164682 2.776589 2.921659 6 7 8 9 10 6 C 0.000000 7 H 1.076003 0.000000 8 H 1.074226 1.801486 0.000000 9 C 3.146645 4.036359 3.448620 0.000000 10 H 3.447897 4.164590 4.023379 1.074249 0.000000 11 H 4.036286 4.999795 4.165382 1.075986 1.801654 12 C 2.676832 3.479699 2.777519 1.389279 2.127358 13 H 3.199775 4.043424 2.922630 2.121188 3.056368 14 C 2.020738 2.457514 2.392760 2.412424 2.705691 15 H 2.457733 2.632664 2.546340 3.378532 3.756766 16 H 2.392601 2.545949 3.107034 2.705415 2.555940 11 12 13 14 15 11 H 0.000000 12 C 2.130118 0.000000 13 H 2.437196 1.075854 0.000000 14 C 3.378455 1.389251 2.121285 0.000000 15 H 4.251520 2.130191 2.437568 1.075990 0.000000 16 H 3.756515 2.127109 3.056257 1.074245 1.801521 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 -0.976684 -1.206309 0.256761 2 1 0 -0.822095 -1.278053 1.317381 3 1 0 -1.300011 -2.125957 -0.198692 4 6 0 -1.412055 -0.000218 -0.277707 5 1 0 -1.804202 -0.000130 -1.279530 6 6 0 -0.977374 1.206094 0.256907 7 1 0 -1.301532 2.125264 -0.198976 8 1 0 -0.823437 1.278588 1.317571 9 6 0 0.976855 -1.206073 -0.256719 10 1 0 0.822335 -1.278001 -1.317361 11 1 0 1.300394 -2.125574 0.198897 12 6 0 1.412330 0.000144 0.277600 13 1 0 1.804422 0.000046 1.279461 14 6 0 0.976983 1.206351 -0.256775 15 1 0 1.300979 2.125946 0.198335 16 1 0 0.822810 1.277939 -1.317486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905331 4.0346330 2.4719555 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15033 Alpha occ. eigenvalues -- -11.15031 -1.10056 -1.03223 -0.95525 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65471 -0.63082 -0.60687 Alpha occ. eigenvalues -- -0.57224 -0.52888 -0.50793 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33711 -0.28102 Alpha virt. eigenvalues -- 0.14417 0.20680 0.27999 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34113 0.37753 0.38026 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41869 0.53032 0.53983 Alpha virt. eigenvalues -- 0.57313 0.57360 0.88006 0.88845 0.89374 Alpha virt. eigenvalues -- 0.93599 0.97940 0.98264 1.06957 1.07135 Alpha virt. eigenvalues -- 1.07491 1.09162 1.12141 1.14690 1.20029 Alpha virt. eigenvalues -- 1.26120 1.28956 1.29581 1.31546 1.33178 Alpha virt. eigenvalues -- 1.34295 1.38374 1.40631 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45977 1.48852 1.61275 1.62759 1.67697 Alpha virt. eigenvalues -- 1.77740 1.95848 2.00074 2.28243 2.30830 Alpha virt. eigenvalues -- 2.75419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373496 0.397114 0.387649 0.438295 -0.042360 -0.112828 2 H 0.397114 0.474310 -0.024046 -0.049725 0.002272 0.000562 3 H 0.387649 -0.024046 0.471697 -0.044478 -0.002373 0.003383 4 C 0.438295 -0.049725 -0.044478 5.303956 0.407713 0.438587 5 H -0.042360 0.002272 -0.002373 0.407713 0.468639 -0.042367 6 C -0.112828 0.000562 0.003383 0.438587 -0.042367 5.372931 7 H 0.003389 -0.000042 -0.000062 -0.044551 -0.002383 0.387645 8 H 0.000557 0.001851 -0.000042 -0.049675 0.002271 0.397100 9 C 0.093323 -0.021052 -0.010580 -0.055923 0.000216 -0.018448 10 H -0.021057 0.000963 -0.000565 -0.006406 0.000399 0.000461 11 H -0.010582 -0.000566 -0.000294 0.001088 -0.000016 0.000187 12 C -0.055877 -0.006396 0.001087 -0.052743 0.000011 -0.055786 13 H 0.000218 0.000399 -0.000016 0.000010 0.000004 0.000217 14 C -0.018443 0.000462 0.000187 -0.055830 0.000219 0.093228 15 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010518 16 H 0.000460 -0.000005 -0.000011 -0.006394 0.000396 -0.020985 7 8 9 10 11 12 1 C 0.003389 0.000557 0.093323 -0.021057 -0.010582 -0.055877 2 H -0.000042 0.001851 -0.021052 0.000963 -0.000566 -0.006396 3 H -0.000062 -0.000042 -0.010580 -0.000565 -0.000294 0.001087 4 C -0.044551 -0.049675 -0.055923 -0.006406 0.001088 -0.052743 5 H -0.002383 0.002271 0.000216 0.000399 -0.000016 0.000011 6 C 0.387645 0.397100 -0.018448 0.000461 0.000187 -0.055786 7 H 0.471827 -0.024082 0.000187 -0.000011 0.000000 0.001083 8 H -0.024082 0.474294 0.000459 -0.000005 -0.000011 -0.006383 9 C 0.000187 0.000459 5.373517 0.397094 0.387649 0.438368 10 H -0.000011 -0.000005 0.397094 0.474362 -0.024048 -0.049712 11 H 0.000000 -0.000011 0.387649 -0.024048 0.471720 -0.044488 12 C 0.001083 -0.006383 0.438368 -0.049712 -0.044488 5.303885 13 H -0.000016 0.000396 -0.042394 0.002274 -0.002377 0.407695 14 C -0.010519 -0.020965 -0.112827 0.000562 0.003385 0.438543 15 H -0.000292 -0.000561 0.003384 -0.000042 -0.000062 -0.044475 16 H -0.000561 0.000956 0.000555 0.001856 -0.000042 -0.049775 13 14 15 16 1 C 0.000218 -0.018443 0.000187 0.000460 2 H 0.000399 0.000462 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000010 -0.055830 0.001082 -0.006394 5 H 0.000004 0.000219 -0.000016 0.000396 6 C 0.000217 0.093228 -0.010518 -0.020985 7 H -0.000016 -0.010519 -0.000292 -0.000561 8 H 0.000396 -0.020965 -0.000561 0.000956 9 C -0.042394 -0.112827 0.003384 0.000555 10 H 0.002274 0.000562 -0.000042 0.001856 11 H -0.002377 0.003385 -0.000062 -0.000042 12 C 0.407695 0.438543 -0.044475 -0.049775 13 H 0.468749 -0.042364 -0.002379 0.002275 14 C -0.042364 5.372972 0.387650 0.397099 15 H -0.002379 0.387650 0.471725 -0.024077 16 H 0.002275 0.397099 -0.024077 0.474438 Mulliken charges: 1 1 C -0.433542 2 H 0.223910 3 H 0.218466 4 C -0.225007 5 H 0.207377 6 C -0.433368 7 H 0.218388 8 H 0.223838 9 C -0.433528 10 H 0.223877 11 H 0.218457 12 C -0.225036 13 H 0.207309 14 C -0.433358 15 H 0.218404 16 H 0.223811 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008834 4 C -0.017630 6 C 0.008859 9 C 0.008807 12 C -0.017726 14 C 0.008858 Electronic spatial extent (au): = 569.8380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= -0.0006 Z= 0.0000 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3747 YY= -35.6419 ZZ= -36.8759 XY= -0.0005 XZ= 2.0267 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3223 ZZ= 2.0883 XY= -0.0005 XZ= 2.0267 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0065 YYY= -0.0051 ZZZ= 0.0008 XYY= 0.0002 XXY= 0.0089 XXZ= -0.0004 XZZ= -0.0029 YZZ= 0.0010 YYZ= 0.0022 XYZ= -0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5470 YYYY= -308.2367 ZZZZ= -86.4961 XXXY= -0.0044 XXXZ= 13.2425 YYYX= 0.0083 YYYZ= 0.0026 ZZZX= 2.6552 ZZZY= 0.0032 XXYY= -111.4729 XXZZ= -73.4493 YYZZ= -68.8224 XXYZ= -0.0010 YYXZ= 4.0297 ZZXY= -0.0043 N-N= 2.317686829400D+02 E-N=-1.001878853281D+03 KE= 2.312273295681D+02 1\1\GINC-CX1-29-10-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\22-Oct-2013\0\\# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\Chair_ts_ally l_fragments_optimisation\\0,1\C,-2.9753053222,-0.5476615567,3.82121200 6\H,-3.0040142413,-1.5798971887,3.5251972569\H,-2.0520144955,-0.051280 0017,3.5785818639\C,-4.1556806967,0.1848329439,3.8160780391\H,-4.08855 72386,1.2575386068,3.8632715775\C,-5.3587207438,-0.4135132741,4.169096 1722\H,-6.2521270372,0.1857381642,4.1915760327\H,-5.5300045262,-1.4375 093457,3.8933143079\C,-2.7059953068,-0.8859203249,5.7942889044\H,-2.53 53367418,0.1383262185,6.0696152839\H,-1.8123006217,-1.4846922979,5.771 3081151\C,-3.9088234568,-1.4843320684,6.1481297002\H,-3.9759468036,-2. 557049267,6.1008695542\C,-5.0893199112,-0.7519246984,6.1429963254\H,-6 .0124478152,-1.2482734405,6.3863619858\H,-5.0604019611,0.2802133205,6. 4394017949\\Version=ES64L-G09RevD.01\State=1-A\HF=-231.6193222\RMSD=4. 049e-09\RMSF=4.860e-05\Dipole=0.0001978,0.0001922,-0.0004506\Quadrupol e=2.3457252,1.7377915,-4.0835167,0.1191691,-0.8963823,1.0956769\PG=C01 [X(C6H10)]\\@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 4 minutes 57.2 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 18:15:10 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; Structure from the checkpoint file: "chk.chk" ------------------------------------- Chair_ts_allyl_fragments_optimisation ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9753053222,-0.5476615567,3.821212006 H,0,-3.0040142413,-1.5798971887,3.5251972569 H,0,-2.0520144955,-0.0512800017,3.5785818639 C,0,-4.1556806967,0.1848329439,3.8160780391 H,0,-4.0885572386,1.2575386068,3.8632715775 C,0,-5.3587207438,-0.4135132741,4.1690961722 H,0,-6.2521270372,0.1857381642,4.1915760327 H,0,-5.5300045262,-1.4375093457,3.8933143079 C,0,-2.7059953068,-0.8859203249,5.7942889044 H,0,-2.5353367418,0.1383262185,6.0696152839 H,0,-1.8123006217,-1.4846922979,5.7713081151 C,0,-3.9088234568,-1.4843320684,6.1481297002 H,0,-3.9759468036,-2.557049267,6.1008695542 C,0,-5.0893199112,-0.7519246984,6.1429963254 H,0,-6.0124478152,-1.2482734405,6.3863619858 H,0,-5.0604019611,0.2802133205,6.4394017949 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,16) 2.3926 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8343 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8778 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.0141 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.2012 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.5152 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1859 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.9773 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 118.9082 calculate D2E/DX2 analytically ! ! A9 A(4,6,16) 90.4737 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 113.8194 calculate D2E/DX2 analytically ! ! A11 A(7,6,16) 85.5392 calculate D2E/DX2 analytically ! ! A12 A(8,6,16) 122.675 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 113.8353 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 118.8784 calculate D2E/DX2 analytically ! ! A15 A(11,9,12) 119.0029 calculate D2E/DX2 analytically ! ! A16 A(9,12,13) 118.1843 calculate D2E/DX2 analytically ! ! A17 A(9,12,14) 120.5089 calculate D2E/DX2 analytically ! ! A18 A(13,12,14) 118.1955 calculate D2E/DX2 analytically ! ! A19 A(12,14,15) 119.0117 calculate D2E/DX2 analytically ! ! A20 A(12,14,16) 118.8578 calculate D2E/DX2 analytically ! ! A21 A(15,14,16) 113.8223 calculate D2E/DX2 analytically ! ! A22 A(6,16,14) 57.0604 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.5013 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.7518 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -18.0315 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.7784 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 177.7729 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -35.8011 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,16) 92.6105 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) 18.023 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) 164.449 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,16) -67.1394 calculate D2E/DX2 analytically ! ! D11 D(4,6,16,14) -116.2759 calculate D2E/DX2 analytically ! ! D12 D(7,6,16,14) 124.6916 calculate D2E/DX2 analytically ! ! D13 D(8,6,16,14) 9.1475 calculate D2E/DX2 analytically ! ! D14 D(10,9,12,13) -164.4969 calculate D2E/DX2 analytically ! ! D15 D(10,9,12,14) 35.7972 calculate D2E/DX2 analytically ! ! D16 D(11,9,12,13) -18.0443 calculate D2E/DX2 analytically ! ! D17 D(11,9,12,14) -177.7503 calculate D2E/DX2 analytically ! ! D18 D(9,12,14,15) 177.7849 calculate D2E/DX2 analytically ! ! D19 D(9,12,14,16) -35.8121 calculate D2E/DX2 analytically ! ! D20 D(13,12,14,15) 18.0812 calculate D2E/DX2 analytically ! ! D21 D(13,12,14,16) 164.4842 calculate D2E/DX2 analytically ! ! D22 D(12,14,16,6) 107.3371 calculate D2E/DX2 analytically ! ! D23 D(15,14,16,6) -104.5996 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 -2.975305 -0.547662 3.821212 2 1 0 -3.004014 -1.579897 3.525197 3 1 0 -2.052014 -0.051280 3.578582 4 6 0 -4.155681 0.184833 3.816078 5 1 0 -4.088557 1.257539 3.863272 6 6 0 -5.358721 -0.413513 4.169096 7 1 0 -6.252127 0.185738 4.191576 8 1 0 -5.530005 -1.437509 3.893314 9 6 0 -2.705995 -0.885920 5.794289 10 1 0 -2.535337 0.138326 6.069615 11 1 0 -1.812301 -1.484692 5.771308 12 6 0 -3.908823 -1.484332 6.148130 13 1 0 -3.975947 -2.557049 6.100870 14 6 0 -5.089320 -0.751925 6.142996 15 1 0 -6.012448 -1.248273 6.386362 16 1 0 -5.060402 0.280213 6.439402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074225 0.000000 3 H 1.075979 1.801617 0.000000 4 C 1.389194 2.127256 2.130156 0.000000 5 H 2.121284 3.056398 2.437532 1.075839 0.000000 6 C 2.412403 2.705494 3.378495 1.389225 2.121146 7 H 3.378255 3.756563 4.251222 2.129809 2.436714 8 H 2.706200 2.556641 3.757273 2.127610 3.056461 9 C 2.019896 2.391484 2.456354 2.676083 3.199175 10 H 2.391541 3.105803 2.544563 2.775988 2.921144 11 H 2.456315 2.544457 2.630624 3.478745 4.042496 12 C 2.676444 2.776254 3.479074 2.878457 3.573617 13 H 3.199338 2.921227 4.042565 3.573583 4.423868 14 C 3.146659 3.447740 4.036378 2.676517 3.199471 15 H 4.036717 4.164962 5.000145 3.479617 4.043072 16 H 3.447887 4.022602 4.164682 2.776589 2.921659 6 7 8 9 10 6 C 0.000000 7 H 1.076003 0.000000 8 H 1.074226 1.801486 0.000000 9 C 3.146645 4.036359 3.448620 0.000000 10 H 3.447897 4.164590 4.023379 1.074249 0.000000 11 H 4.036286 4.999795 4.165382 1.075986 1.801654 12 C 2.676832 3.479699 2.777519 1.389279 2.127358 13 H 3.199775 4.043424 2.922630 2.121188 3.056368 14 C 2.020738 2.457514 2.392760 2.412424 2.705691 15 H 2.457733 2.632664 2.546340 3.378532 3.756766 16 H 2.392601 2.545949 3.107034 2.705415 2.555940 11 12 13 14 15 11 H 0.000000 12 C 2.130118 0.000000 13 H 2.437196 1.075854 0.000000 14 C 3.378455 1.389251 2.121285 0.000000 15 H 4.251520 2.130191 2.437568 1.075990 0.000000 16 H 3.756515 2.127109 3.056257 1.074245 1.801521 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 -0.976684 -1.206309 0.256761 2 1 0 -0.822095 -1.278053 1.317381 3 1 0 -1.300011 -2.125957 -0.198692 4 6 0 -1.412055 -0.000218 -0.277707 5 1 0 -1.804202 -0.000130 -1.279530 6 6 0 -0.977374 1.206094 0.256907 7 1 0 -1.301532 2.125264 -0.198976 8 1 0 -0.823437 1.278588 1.317571 9 6 0 0.976855 -1.206073 -0.256719 10 1 0 0.822335 -1.278001 -1.317361 11 1 0 1.300394 -2.125574 0.198897 12 6 0 1.412330 0.000144 0.277600 13 1 0 1.804422 0.000046 1.279461 14 6 0 0.976983 1.206351 -0.256775 15 1 0 1.300979 2.125946 0.198335 16 1 0 0.822810 1.277939 -1.317486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905331 4.0346330 2.4719555 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7686829400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess 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. Keep R1 ints in memory in canonical form, NReq=4724783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322216 A.U. after 1 cycles NFock= 1 Conv=0.56D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.77D-08 6.72D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 9.16D-10 8.45D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.29D-10 2.73D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.37D-12 5.00D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.56D-14 7.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15033 Alpha occ. eigenvalues -- -11.15031 -1.10056 -1.03223 -0.95525 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65471 -0.63082 -0.60687 Alpha occ. eigenvalues -- -0.57224 -0.52888 -0.50793 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33711 -0.28102 Alpha virt. eigenvalues -- 0.14417 0.20680 0.27999 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34113 0.37753 0.38026 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41869 0.53032 0.53983 Alpha virt. eigenvalues -- 0.57313 0.57360 0.88006 0.88845 0.89374 Alpha virt. eigenvalues -- 0.93599 0.97940 0.98264 1.06957 1.07135 Alpha virt. eigenvalues -- 1.07491 1.09162 1.12141 1.14690 1.20029 Alpha virt. eigenvalues -- 1.26120 1.28956 1.29581 1.31546 1.33178 Alpha virt. eigenvalues -- 1.34295 1.38374 1.40631 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45977 1.48852 1.61275 1.62759 1.67697 Alpha virt. eigenvalues -- 1.77740 1.95848 2.00074 2.28243 2.30830 Alpha virt. eigenvalues -- 2.75419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373496 0.397114 0.387649 0.438295 -0.042360 -0.112828 2 H 0.397114 0.474310 -0.024046 -0.049725 0.002272 0.000562 3 H 0.387649 -0.024046 0.471697 -0.044478 -0.002373 0.003383 4 C 0.438295 -0.049725 -0.044478 5.303956 0.407713 0.438587 5 H -0.042360 0.002272 -0.002373 0.407713 0.468639 -0.042367 6 C -0.112828 0.000562 0.003383 0.438587 -0.042367 5.372931 7 H 0.003389 -0.000042 -0.000062 -0.044551 -0.002383 0.387645 8 H 0.000557 0.001851 -0.000042 -0.049675 0.002271 0.397100 9 C 0.093323 -0.021052 -0.010580 -0.055923 0.000216 -0.018448 10 H -0.021057 0.000963 -0.000565 -0.006406 0.000399 0.000461 11 H -0.010582 -0.000566 -0.000294 0.001088 -0.000016 0.000187 12 C -0.055877 -0.006396 0.001087 -0.052743 0.000011 -0.055786 13 H 0.000218 0.000399 -0.000016 0.000010 0.000004 0.000217 14 C -0.018443 0.000462 0.000187 -0.055830 0.000219 0.093228 15 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010518 16 H 0.000460 -0.000005 -0.000011 -0.006394 0.000396 -0.020985 7 8 9 10 11 12 1 C 0.003389 0.000557 0.093323 -0.021057 -0.010582 -0.055877 2 H -0.000042 0.001851 -0.021052 0.000963 -0.000566 -0.006396 3 H -0.000062 -0.000042 -0.010580 -0.000565 -0.000294 0.001087 4 C -0.044551 -0.049675 -0.055923 -0.006406 0.001088 -0.052743 5 H -0.002383 0.002271 0.000216 0.000399 -0.000016 0.000011 6 C 0.387645 0.397100 -0.018448 0.000461 0.000187 -0.055786 7 H 0.471827 -0.024082 0.000187 -0.000011 0.000000 0.001083 8 H -0.024082 0.474294 0.000459 -0.000005 -0.000011 -0.006383 9 C 0.000187 0.000459 5.373517 0.397094 0.387649 0.438368 10 H -0.000011 -0.000005 0.397094 0.474362 -0.024048 -0.049712 11 H 0.000000 -0.000011 0.387649 -0.024048 0.471720 -0.044488 12 C 0.001083 -0.006383 0.438368 -0.049712 -0.044488 5.303885 13 H -0.000016 0.000396 -0.042394 0.002274 -0.002377 0.407695 14 C -0.010519 -0.020965 -0.112827 0.000562 0.003385 0.438543 15 H -0.000292 -0.000561 0.003384 -0.000042 -0.000062 -0.044475 16 H -0.000561 0.000956 0.000555 0.001856 -0.000042 -0.049775 13 14 15 16 1 C 0.000218 -0.018443 0.000187 0.000460 2 H 0.000399 0.000462 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000010 -0.055830 0.001082 -0.006394 5 H 0.000004 0.000219 -0.000016 0.000396 6 C 0.000217 0.093228 -0.010518 -0.020985 7 H -0.000016 -0.010519 -0.000292 -0.000561 8 H 0.000396 -0.020965 -0.000561 0.000956 9 C -0.042394 -0.112827 0.003384 0.000555 10 H 0.002274 0.000562 -0.000042 0.001856 11 H -0.002377 0.003385 -0.000062 -0.000042 12 C 0.407695 0.438543 -0.044475 -0.049775 13 H 0.468749 -0.042364 -0.002379 0.002275 14 C -0.042364 5.372972 0.387650 0.397099 15 H -0.002379 0.387650 0.471725 -0.024077 16 H 0.002275 0.397099 -0.024077 0.474438 Mulliken charges: 1 1 C -0.433542 2 H 0.223910 3 H 0.218466 4 C -0.225007 5 H 0.207377 6 C -0.433368 7 H 0.218388 8 H 0.223838 9 C -0.433528 10 H 0.223877 11 H 0.218457 12 C -0.225036 13 H 0.207309 14 C -0.433358 15 H 0.218404 16 H 0.223811 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008834 4 C -0.017631 6 C 0.008858 9 C 0.008807 12 C -0.017726 14 C 0.008858 APT charges: 1 1 C 0.084069 2 H -0.009663 3 H 0.018071 4 C -0.212404 5 H 0.027434 6 C 0.084126 7 H 0.018009 8 H -0.009679 9 C 0.084206 10 H -0.009710 11 H 0.018043 12 C -0.212575 13 H 0.027410 14 C 0.084376 15 H 0.018061 16 H -0.009776 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092478 4 C -0.184970 6 C 0.092456 9 C 0.092539 12 C -0.185165 14 C 0.092662 Electronic spatial extent (au): = 569.8380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= -0.0006 Z= 0.0000 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3747 YY= -35.6419 ZZ= -36.8759 XY= -0.0005 XZ= 2.0267 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3223 ZZ= 2.0883 XY= -0.0005 XZ= 2.0267 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0065 YYY= -0.0051 ZZZ= 0.0008 XYY= 0.0002 XXY= 0.0089 XXZ= -0.0004 XZZ= -0.0029 YZZ= 0.0010 YYZ= 0.0022 XYZ= -0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5470 YYYY= -308.2367 ZZZZ= -86.4961 XXXY= -0.0044 XXXZ= 13.2425 YYYX= 0.0083 YYYZ= 0.0026 ZZZX= 2.6552 ZZZY= 0.0032 XXYY= -111.4729 XXZZ= -73.4493 YYZZ= -68.8224 XXYZ= -0.0010 YYXZ= 4.0297 ZZXY= -0.0043 N-N= 2.317686829400D+02 E-N=-1.001878853127D+03 KE= 2.312273295133D+02 Exact polarizability: 64.148 -0.002 70.939 5.802 0.001 49.762 Approx polarizability: 63.849 -0.001 69.190 7.397 0.002 45.875 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 --- -817.9843 -5.6788 -4.4405 -1.4469 0.0007 0.0008 Low frequencies --- 0.0009 209.5468 396.1939 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0438174 2.5575295 0.4527007 Diagonal vibrational hyperpolarizability: -0.0532358 -0.0546071 -0.0084834 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 -- -817.9843 209.5468 396.1939 Red. masses -- 9.8846 2.2192 6.7691 Frc consts -- 3.8967 0.0574 0.6260 IR Inten -- 5.8454 1.5783 0.0000 Raman Activ -- 0.0003 0.0000 16.9356 Depolar (P) -- 0.3531 0.7145 0.3839 Depolar (U) -- 0.5220 0.8335 0.5548 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 3 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.24 0.01 -0.02 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.03 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 10 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.15 -0.02 0.01 11 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.24 0.01 0.02 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 16 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.2422 421.9882 497.0687 Red. masses -- 4.3746 1.9984 1.8039 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0035 6.3551 0.0000 Raman Activ -- 17.2132 0.0083 3.8850 Depolar (P) -- 0.7500 0.7491 0.5425 Depolar (U) -- 0.8571 0.8566 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.25 0.24 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.01 0.11 -0.01 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 -0.20 0.17 0.04 0.04 0.06 -0.06 0.00 0.09 -0.06 7 1 -0.16 0.14 -0.04 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.22 0.05 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 0.19 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 10 1 0.25 -0.24 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 11 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.01 -0.11 -0.01 -0.37 0.00 0.25 0.10 0.00 -0.15 14 6 -0.20 -0.17 0.04 0.04 -0.06 -0.06 0.00 0.09 0.06 15 1 -0.16 -0.14 -0.04 -0.02 0.02 -0.16 0.05 -0.04 0.28 16 1 -0.26 -0.22 0.05 0.18 -0.24 -0.09 0.02 0.36 0.08 7 8 9 A A A Frequencies -- 528.1301 574.8959 876.2611 Red. masses -- 1.5775 2.6365 1.6027 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2940 0.0000 171.5774 Raman Activ -- 0.0000 36.1889 0.0118 Depolar (P) -- 0.6653 0.7495 0.7146 Depolar (U) -- 0.7990 0.8568 0.8335 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.13 -0.03 0.03 3 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.35 -0.03 -0.11 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.14 0.00 0.01 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.31 0.00 -0.17 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 7 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.35 0.03 -0.11 8 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 9 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 10 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 11 1 0.00 0.03 0.24 0.06 0.01 0.02 0.37 0.03 -0.12 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.34 0.00 -0.18 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.03 0.01 15 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.37 -0.03 -0.12 16 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.15 -0.04 0.03 10 11 12 A A A Frequencies -- 876.6492 905.3353 909.7834 Red. masses -- 1.3916 1.1814 1.1447 Frc consts -- 0.6301 0.5705 0.5582 IR Inten -- 0.2059 30.1932 0.0079 Raman Activ -- 9.7354 0.0002 0.7386 Depolar (P) -- 0.7226 0.6010 0.7500 Depolar (U) -- 0.8390 0.7507 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 2 1 0.14 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 3 1 -0.32 -0.02 0.16 -0.42 0.02 0.16 -0.21 -0.11 0.26 4 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 1 -0.43 0.00 0.17 0.00 0.11 0.00 0.00 0.06 0.00 6 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 -0.32 0.02 0.16 0.42 0.02 -0.16 0.21 -0.11 -0.26 8 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 -0.28 0.20 0.07 9 6 0.01 -0.03 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 10 1 -0.13 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 11 1 0.29 -0.02 -0.15 0.42 0.02 -0.17 -0.20 0.11 0.25 12 6 -0.10 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 1 0.40 0.00 -0.15 0.00 0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.03 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 15 1 0.30 0.02 -0.15 -0.42 0.02 0.17 0.20 0.11 -0.25 16 1 -0.13 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.19 0.07 13 14 15 A A A Frequencies -- 1019.2800 1087.2250 1097.1588 Red. masses -- 1.2972 1.9462 1.2729 Frc consts -- 0.7940 1.3554 0.9028 IR Inten -- 3.4770 0.0009 38.3355 Raman Activ -- 0.0000 36.3570 0.0009 Depolar (P) -- 0.4981 0.1284 0.2601 Depolar (U) -- 0.6650 0.2275 0.4129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 0.24 0.29 -0.10 -0.03 0.09 0.01 -0.24 -0.08 0.05 3 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.11 0.14 -0.21 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.18 -0.42 0.00 0.16 6 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 7 1 0.01 -0.15 -0.22 -0.14 0.22 0.28 0.12 -0.14 -0.20 8 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 -0.25 0.08 0.05 9 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 10 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.24 0.08 0.05 11 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.11 -0.14 -0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 14 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 15 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 16 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.4653 1135.3581 1137.3548 Red. masses -- 1.0524 1.7031 1.0262 Frc consts -- 0.7605 1.2935 0.7821 IR Inten -- 0.0018 4.2677 2.7810 Raman Activ -- 3.5574 0.0001 0.0001 Depolar (P) -- 0.7500 0.4855 0.1352 Depolar (U) -- 0.8571 0.6537 0.2381 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 2 1 0.23 -0.25 -0.02 -0.05 0.02 0.04 -0.35 0.18 0.08 3 1 -0.26 0.16 -0.10 0.32 -0.27 0.10 0.23 -0.12 0.05 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 7 1 0.25 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 8 1 -0.22 -0.25 0.02 -0.03 -0.02 0.04 0.35 0.18 -0.08 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.02 -0.01 -0.01 10 1 0.23 0.25 -0.02 -0.03 -0.02 0.04 0.35 0.18 -0.08 11 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 15 1 0.25 -0.16 0.10 0.32 -0.27 0.10 0.23 -0.12 0.05 16 1 -0.22 0.25 0.02 -0.05 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.9105 1222.0120 1247.3662 Red. masses -- 1.2574 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1303 IR Inten -- 0.0000 0.0001 0.0002 Raman Activ -- 20.9800 12.6024 7.7049 Depolar (P) -- 0.6639 0.0863 0.7500 Depolar (U) -- 0.7980 0.1589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.06 -0.01 -0.02 2 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 3 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 6 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 7 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 0.35 0.06 -0.09 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.06 0.01 -0.02 10 1 -0.16 0.00 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 11 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 14 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.02 0.02 15 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.35 -0.06 -0.09 16 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.34 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1849 1367.9095 1391.5416 Red. masses -- 1.3422 1.4593 1.8718 Frc consts -- 1.2699 1.6088 2.1355 IR Inten -- 6.2243 2.9322 0.0000 Raman Activ -- 0.0008 0.0001 23.8731 Depolar (P) -- 0.6849 0.1588 0.2106 Depolar (U) -- 0.8130 0.2741 0.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.40 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 3 1 -0.24 -0.03 0.14 0.14 -0.09 0.02 0.12 -0.10 0.06 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.39 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 11 1 -0.24 0.03 0.14 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.03 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9545 1414.4234 1575.2723 Red. masses -- 1.3652 1.9615 1.4004 Frc consts -- 1.6036 2.3121 2.0475 IR Inten -- 0.0003 1.1744 4.9086 Raman Activ -- 26.0996 0.0079 0.0000 Depolar (P) -- 0.7500 0.7472 0.5658 Depolar (U) -- 0.8571 0.8553 0.7227 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 2 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 3 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 7 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.08 -0.20 -0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 9 6 0.03 0.05 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 10 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 -0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 15 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.08 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9682 1677.7139 1679.4100 Red. masses -- 1.2437 1.4328 1.2232 Frc consts -- 1.8899 2.3761 2.0327 IR Inten -- 0.0000 0.1980 11.5112 Raman Activ -- 18.3155 0.0037 0.0058 Depolar (P) -- 0.7500 0.7489 0.7479 Depolar (U) -- 0.8571 0.8564 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 2 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.32 -0.04 3 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 6 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 7 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.31 8 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.32 -0.04 9 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 10 1 0.08 -0.26 0.02 0.11 -0.35 0.03 -0.07 0.33 -0.05 11 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.30 0.07 0.15 0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 14 6 0.00 0.00 -0.02 0.01 0.07 -0.02 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 -0.01 -0.08 0.28 0.07 -0.15 0.33 16 1 -0.08 -0.26 -0.02 -0.11 -0.33 -0.03 -0.08 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6691 1732.0740 3299.2042 Red. masses -- 1.2187 2.5194 1.0604 Frc consts -- 2.0281 4.4534 6.8006 IR Inten -- 0.0035 0.0000 18.9981 Raman Activ -- 18.7475 3.3297 0.0348 Depolar (P) -- 0.7470 0.7500 0.6036 Depolar (U) -- 0.8552 0.8571 0.7528 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 0.02 -0.12 0.03 0.00 -0.03 0.01 2 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.24 3 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.10 0.31 0.16 4 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 6 6 0.01 0.06 0.04 -0.02 -0.12 -0.03 0.00 0.03 0.01 7 1 -0.06 -0.15 -0.34 0.03 0.02 0.22 0.11 -0.33 0.17 8 1 0.08 -0.33 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.26 9 6 -0.01 -0.05 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 10 1 -0.07 0.31 -0.04 0.04 -0.32 0.06 -0.04 -0.01 -0.25 11 1 0.06 0.15 0.32 -0.03 -0.02 -0.22 0.11 -0.32 0.16 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 14 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 15 1 0.06 -0.15 0.32 0.03 -0.02 0.22 0.11 0.33 0.17 16 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.26 34 35 36 A A A Frequencies -- 3299.6935 3304.0079 3306.0622 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8394 6.8074 IR Inten -- 0.0125 0.0043 42.1424 Raman Activ -- 48.6469 149.0408 0.0141 Depolar (P) -- 0.7498 0.2685 0.3494 Depolar (U) -- 0.8570 0.4233 0.5179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 1 0.05 -0.01 0.32 0.04 -0.01 0.23 -0.06 0.02 -0.34 3 1 -0.11 -0.32 -0.17 -0.10 -0.30 -0.15 0.11 0.32 0.17 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.11 -0.31 0.16 -0.10 0.30 -0.15 -0.11 0.31 -0.16 8 1 -0.05 -0.01 -0.31 0.04 0.01 0.23 0.05 0.02 0.33 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 0.06 0.01 0.33 -0.04 -0.01 -0.22 0.06 0.02 0.33 11 1 -0.11 0.33 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.11 0.31 0.16 0.10 0.30 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.32 -0.04 0.01 -0.23 -0.05 0.01 -0.33 37 38 39 A A A Frequencies -- 3316.9137 3319.4978 3372.5558 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0352 7.4696 IR Inten -- 26.5237 0.0297 6.2277 Raman Activ -- 0.3665 319.6222 0.0134 Depolar (P) -- 0.1372 0.1415 0.7404 Depolar (U) -- 0.2413 0.2479 0.8508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 2 1 -0.03 0.01 -0.20 -0.04 0.02 -0.27 -0.06 0.03 -0.35 3 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.22 0.00 0.56 0.22 0.00 0.54 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 8 1 -0.03 -0.01 -0.20 -0.04 -0.02 -0.27 0.06 0.03 0.36 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 -0.04 -0.01 -0.22 0.04 0.01 0.25 0.06 0.03 0.36 11 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.24 0.00 0.59 -0.20 0.00 -0.50 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3378.1792 3378.5541 3383.0638 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4941 7.4892 7.4998 IR Inten -- 0.0048 0.0051 43.2483 Raman Activ -- 124.5125 93.4527 0.0210 Depolar (P) -- 0.6442 0.7489 0.7243 Depolar (U) -- 0.7836 0.8564 0.8401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.05 0.01 0.02 0.04 2 1 0.05 -0.03 0.31 0.06 -0.03 0.40 -0.06 0.03 -0.37 3 1 0.09 0.26 0.12 0.10 0.30 0.14 -0.09 -0.28 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.10 -0.30 0.15 -0.09 0.26 -0.12 -0.09 0.27 -0.13 8 1 0.06 0.03 0.37 -0.05 -0.02 -0.35 -0.06 -0.03 -0.36 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 1 -0.06 -0.03 -0.38 0.05 0.02 0.34 -0.06 -0.03 -0.36 11 1 -0.10 0.31 -0.15 0.08 -0.25 0.12 -0.09 0.27 -0.13 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 -0.01 0.00 -0.01 -0.06 0.00 -0.16 14 6 0.01 0.02 0.04 0.01 0.02 0.05 0.01 0.02 0.04 15 1 -0.09 -0.26 -0.13 -0.10 -0.30 -0.14 -0.09 -0.26 -0.13 16 1 -0.05 0.03 -0.32 -0.06 0.03 -0.40 -0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 393.14415 447.31236 730.08645 X 0.99990 -0.00012 0.01384 Y 0.00012 1.00000 -0.00001 Z -0.01384 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19363 0.11864 Rotational constants (GHZ): 4.59053 4.03463 2.47196 1 imaginary frequencies ignored. Zero-point vibrational energy 400719.6 (Joules/Mol) 95.77427 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.49 570.03 603.20 607.15 715.17 (Kelvin) 759.86 827.15 1260.74 1261.30 1302.57 1308.97 1466.51 1564.27 1578.56 1593.39 1633.53 1636.40 1676.04 1758.20 1794.68 1823.19 1968.11 2002.12 2031.49 2035.04 2266.46 2310.63 2413.85 2416.29 2418.10 2492.06 4746.81 4747.52 4753.72 4756.68 4772.29 4776.01 4852.35 4860.44 4860.98 4867.47 Zero-point correction= 0.152626 (Hartree/Particle) Thermal correction to Energy= 0.157985 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124121 Sum of electronic and zero-point Energies= -231.466696 Sum of electronic and thermal Energies= -231.461337 Sum of electronic and thermal Enthalpies= -231.460393 Sum of electronic and thermal Free Energies= -231.495202 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.847 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.360 14.885 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.810313D-57 -57.091347 -131.457685 Total V=0 0.129300D+14 13.111598 30.190571 Vib (Bot) 0.216143D-69 -69.665260 -160.410188 Vib (Bot) 1 0.948009D+00 -0.023187 -0.053391 Vib (Bot) 2 0.451121D+00 -0.345707 -0.796019 Vib (Bot) 3 0.419068D+00 -0.377715 -0.869722 Vib (Bot) 4 0.415467D+00 -0.381463 -0.878352 Vib (Bot) 5 0.331504D+00 -0.479511 -1.104116 Vib (Bot) 6 0.303348D+00 -0.518058 -1.192874 Vib (Bot) 7 0.266414D+00 -0.574443 -1.322703 Vib (V=0) 0.344894D+01 0.537686 1.238068 Vib (V=0) 1 0.157178D+01 0.196393 0.452212 Vib (V=0) 2 0.117343D+01 0.069458 0.159933 Vib (V=0) 3 0.115239D+01 0.061601 0.141842 Vib (V=0) 4 0.115009D+01 0.060731 0.139838 Vib (V=0) 5 0.109991D+01 0.041358 0.095231 Vib (V=0) 6 0.108482D+01 0.035360 0.081419 Vib (V=0) 7 0.106655D+01 0.027980 0.064427 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128267D+06 5.108115 11.761869 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042218 -0.000050732 0.000104039 2 1 0.000007092 0.000010779 -0.000060808 3 1 -0.000003417 -0.000006102 -0.000041624 4 6 -0.000106515 0.000005101 -0.000173432 5 1 0.000018026 0.000000791 0.000029138 6 6 -0.000002921 0.000123760 0.000009516 7 1 -0.000020949 -0.000030874 0.000018348 8 1 0.000044084 -0.000010438 0.000017648 9 6 -0.000004405 0.000031705 -0.000048813 10 1 0.000021610 -0.000027033 0.000043900 11 1 0.000014980 0.000018613 0.000046905 12 6 -0.000042980 -0.000053569 0.000057639 13 1 -0.000011559 0.000001360 -0.000009805 14 6 0.000079347 -0.000020079 0.000060429 15 1 -0.000002955 -0.000000565 -0.000024790 16 1 -0.000031655 0.000007282 -0.000028290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173432 RMS 0.000048597 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000279929 RMS 0.000076552 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.29220 0.01337 0.01817 0.02251 0.02474 Eigenvalues --- 0.02871 0.03711 0.04002 0.04991 0.05662 Eigenvalues --- 0.06383 0.07254 0.09626 0.09858 0.11360 Eigenvalues --- 0.11492 0.13183 0.14275 0.14715 0.14764 Eigenvalues --- 0.16310 0.16773 0.19176 0.23056 0.24783 Eigenvalues --- 0.37166 0.38896 0.39109 0.39196 0.39350 Eigenvalues --- 0.39512 0.39689 0.39733 0.39838 0.40566 Eigenvalues --- 0.41995 0.50764 0.51534 0.55709 0.87864 Eigenvalues --- 1.23621 2.26077 Eigenvectors required to have negative eigenvalues: A22 D22 R11 R3 R8 1 -0.35636 0.33980 -0.27136 -0.26408 -0.24138 R5 R13 A9 D15 D11 1 0.23936 0.23442 0.20556 -0.18554 -0.17435 Angle between quadratic step and forces= 71.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045580 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R2 2.03330 0.00000 0.00000 0.00003 0.00003 2.03333 R3 2.62520 0.00006 0.00000 0.00014 0.00014 2.62534 R4 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R5 2.62525 -0.00002 0.00000 0.00008 0.00008 2.62534 R6 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R7 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R8 4.52136 0.00008 0.00000 -0.00066 -0.00066 4.52070 R9 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R10 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R11 2.62536 0.00003 0.00000 -0.00002 -0.00002 2.62534 R12 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R13 2.62530 0.00000 0.00000 0.00003 0.00003 2.62534 R14 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R15 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 A1 1.98678 -0.00001 0.00000 -0.00027 -0.00027 1.98651 A2 2.07481 -0.00002 0.00000 -0.00006 -0.00006 2.07474 A3 2.07719 -0.00001 0.00000 -0.00011 -0.00011 2.07707 A4 2.06300 0.00000 0.00000 -0.00017 -0.00017 2.06283 A5 2.10339 -0.00001 0.00000 -0.00024 -0.00024 2.10314 A6 2.06273 0.00001 0.00000 0.00010 0.00010 2.06283 A7 2.07655 0.00002 0.00000 0.00053 0.00053 2.07707 A8 2.07534 -0.00008 0.00000 -0.00060 -0.00060 2.07474 A9 1.57906 0.00028 0.00000 0.00047 0.00047 1.57954 A10 1.98652 0.00002 0.00000 -0.00001 -0.00001 1.98651 A11 1.49294 -0.00012 0.00000 0.00003 0.00003 1.49297 A12 2.14108 -0.00009 0.00000 -0.00017 -0.00017 2.14092 A13 1.98680 -0.00002 0.00000 -0.00029 -0.00029 1.98651 A14 2.07482 -0.00002 0.00000 -0.00007 -0.00007 2.07474 A15 2.07699 0.00000 0.00000 0.00008 0.00008 2.07707 A16 2.06270 0.00001 0.00000 0.00012 0.00012 2.06283 A17 2.10328 0.00003 0.00000 -0.00014 -0.00014 2.10314 A18 2.06290 -0.00003 0.00000 -0.00007 -0.00007 2.06283 A19 2.07715 -0.00006 0.00000 -0.00007 -0.00007 2.07708 A20 2.07446 -0.00002 0.00000 0.00028 0.00028 2.07474 A21 1.98657 0.00005 0.00000 -0.00006 -0.00006 1.98651 A22 0.99589 0.00025 0.00000 0.00001 0.00001 0.99590 D1 -2.87109 0.00005 0.00000 0.00005 0.00005 -2.87103 D2 0.62399 0.00005 0.00000 0.00105 0.00105 0.62503 D3 -0.31471 -0.00003 0.00000 -0.00086 -0.00086 -0.31556 D4 -3.10282 -0.00004 0.00000 0.00014 0.00014 -3.10268 D5 3.10272 0.00005 0.00000 -0.00004 -0.00004 3.10268 D6 -0.62485 -0.00001 0.00000 -0.00018 -0.00018 -0.62503 D7 1.61636 0.00004 0.00000 -0.00032 -0.00032 1.61604 D8 0.31456 0.00005 0.00000 0.00100 0.00100 0.31556 D9 2.87018 -0.00001 0.00000 0.00086 0.00086 2.87103 D10 -1.17180 0.00004 0.00000 0.00072 0.00072 -1.17108 D11 -2.02940 -0.00008 0.00000 -0.00001 -0.00001 -2.02941 D12 2.17628 -0.00008 0.00000 -0.00050 -0.00050 2.17578 D13 0.15965 0.00000 0.00000 -0.00047 -0.00047 0.15918 D14 -2.87101 0.00006 0.00000 -0.00002 -0.00002 -2.87103 D15 0.62478 0.00002 0.00000 0.00025 0.00025 0.62503 D16 -0.31493 -0.00002 0.00000 -0.00063 -0.00063 -0.31556 D17 -3.10233 -0.00006 0.00000 -0.00036 -0.00036 -3.10268 D18 3.10293 0.00009 0.00000 -0.00025 -0.00025 3.10268 D19 -0.62504 0.00006 0.00000 0.00001 0.00001 -0.62503 D20 0.31558 0.00005 0.00000 -0.00001 -0.00001 0.31556 D21 2.87079 0.00001 0.00000 0.00025 0.00025 2.87104 D22 1.87339 0.00026 0.00000 0.00024 0.00024 1.87362 D23 -1.82561 0.00020 0.00000 0.00047 0.00047 -1.82514 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.001229 0.001800 YES RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-2.610419D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R5 R(4,6) 1.3892 -DE/DX = 0.0 ! ! R6 R(6,7) 1.076 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,16) 2.3926 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R10 R(9,11) 1.076 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R14 R(14,15) 1.076 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8343 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8778 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0141 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.2012 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.5152 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1859 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.9773 -DE/DX = 0.0 ! ! A8 A(4,6,8) 118.9082 -DE/DX = -0.0001 ! ! A9 A(4,6,16) 90.4737 -DE/DX = 0.0003 ! ! A10 A(7,6,8) 113.8194 -DE/DX = 0.0 ! ! A11 A(7,6,16) 85.5392 -DE/DX = -0.0001 ! ! A12 A(8,6,16) 122.675 -DE/DX = -0.0001 ! ! A13 A(10,9,11) 113.8353 -DE/DX = 0.0 ! ! A14 A(10,9,12) 118.8784 -DE/DX = 0.0 ! ! A15 A(11,9,12) 119.0029 -DE/DX = 0.0 ! ! A16 A(9,12,13) 118.1843 -DE/DX = 0.0 ! ! A17 A(9,12,14) 120.5089 -DE/DX = 0.0 ! ! A18 A(13,12,14) 118.1955 -DE/DX = 0.0 ! ! A19 A(12,14,15) 119.0117 -DE/DX = -0.0001 ! ! A20 A(12,14,16) 118.8578 -DE/DX = 0.0 ! ! A21 A(15,14,16) 113.8223 -DE/DX = 0.0001 ! ! A22 A(6,16,14) 57.0604 -DE/DX = 0.0002 ! ! D1 D(2,1,4,5) -164.5013 -DE/DX = 0.0001 ! ! D2 D(2,1,4,6) 35.7518 -DE/DX = 0.0001 ! ! D3 D(3,1,4,5) -18.0315 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7784 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 177.7729 -DE/DX = 0.0001 ! ! D6 D(1,4,6,8) -35.8011 -DE/DX = 0.0 ! ! D7 D(1,4,6,16) 92.6105 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 18.023 -DE/DX = 0.0001 ! ! D9 D(5,4,6,8) 164.449 -DE/DX = 0.0 ! ! D10 D(5,4,6,16) -67.1394 -DE/DX = 0.0 ! ! D11 D(4,6,16,14) -116.2759 -DE/DX = -0.0001 ! ! D12 D(7,6,16,14) 124.6916 -DE/DX = -0.0001 ! ! D13 D(8,6,16,14) 9.1475 -DE/DX = 0.0 ! ! D14 D(10,9,12,13) -164.4969 -DE/DX = 0.0001 ! ! D15 D(10,9,12,14) 35.7972 -DE/DX = 0.0 ! ! D16 D(11,9,12,13) -18.0443 -DE/DX = 0.0 ! ! D17 D(11,9,12,14) -177.7503 -DE/DX = -0.0001 ! ! D18 D(9,12,14,15) 177.7849 -DE/DX = 0.0001 ! ! D19 D(9,12,14,16) -35.8121 -DE/DX = 0.0001 ! ! D20 D(13,12,14,15) 18.0812 -DE/DX = 0.0 ! ! D21 D(13,12,14,16) 164.4842 -DE/DX = 0.0 ! ! D22 D(12,14,16,6) 107.3371 -DE/DX = 0.0003 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 21.6 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 18:15:14 2013.